pyruvonitrile ground state A+E -1 1 1 5 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 .040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10185.37796 4157.48360 3002.76242 0.81679 17.8068 -6.6563 0.26643 10.4285 0.000457 0.179 -0.377 0.250 0.000239 0.0937 0.445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -98.728000825E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.000000000E-36 0 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 -1 0 0 1 133.173599915E-03 1 1 0 -1 0 0 3 1.000000000E-07 1 1 0 -1 0 2 1 1.000000000E-07 1 1 0 -1 1 0 0 1.000000000E-36 0 1 0 1 0 0 2 5.659416972E-03 1 1 0 1 0 2 0 2.030290879E-03 1 1 0 1 0 2 2 -2.059925683E-06 1 1 0 1 0 4 0 1.000000000E-36 0 1 0 1 2 0 0 1.477011480E-03 1 1 0 1 2 2 0 -166.567074024E-09 1 1 0 1 4 0 0 -145.850071901E-09 1 1 0 1 4 0 2 1.045153653E-09 1 1 0 1 2 2 2 1.000000000E-36 0 0 0 0 0 0 0 0.0 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 0 0 1 2 0 1 13188.615710 0.0 0.002000 ! A state, IFPAN FTMW 0 0 1 1 0 1 7160.464230 0.0 0.002000 0 0 2 2 1 2 13165.940260 0.0 0.002000 0 0 2 1 1 1 14170.338020 0.0 0.002000 0 0 2 1 1 2 8142.186540 0.0 0.002000 0 0 2 3 1 3 15475.732040 0.0 0.002000 0 0 3 1 2 2 15871.519440 0.0 0.002000 0 0 1 3 1 1 7183.054230 0.0 0.002000 0 0 2 3 2 1 8488.448250 0.0 0.002000 0 0 3 3 3 1 10705.651960 0.0 0.002000 0 0 3 5 3 3 17189.340340 0.0 0.002000 0 0 4 3 4 1 14047.547760 0.0 0.002000 0 0 4 5 4 3 16475.024610 0.0 0.002000 0 0 3 2 2 2 19660.217540 0.0 0.002000 0 0 2 5 2 3 18234.898410 0.0 0.002000 0 0 2 2 1 1 19194.091740 0.0 0.002000 0 0 3 5 2 5 22066.918810 0.0 0.030000 ! Scappini+Dreizler, Z.Naturforsch. 31a,840-846 (1976) 0 0 3 2 2 1 24683.971250 0.0 0.030000 0 0 3 1 2 1 20895.273160 0.0 0.030000 0 0 3 4 2 4 21480.878360 0.0 0.030000 0 0 3 7 3 5 32391.971320 0.0 0.030000 0 0 3 6 3 4 33116.188390 0.0 0.030000 0 0 4 7 3 7 28981.319460 0.0 0.030000 0 0 4 6 3 6 28907.795880 0.0 0.030000 0 0 4 3 3 3 30610.285070 0.0 0.030000 0 0 4 1 3 1 27268.389280 0.0 0.030000 0 0 4 2 3 1 29853.032870 0.0 0.030000 0 0 4 1 3 2 23479.691190 0.0 0.030000 0 0 4 7 4 5 31477.321440 0.0 0.030000 0 0 4 6 4 4 33500.440280 0.0 0.030000 0 0 5 3 4 4 23529.131030 0.0 0.030000 0 0 6 3 6 1 24211.547280 0.0 0.030000 0 0 7 5 7 3 19939.511000 0.0 0.030000 0 0 7 3 7 1 30545.494460 0.0 0.030000 0 0 8 5 8 3 23716.816450 0.0 0.030000 0 0 8 7 8 5 25142.601930 0.0 0.030000 0 0 9 7 9 5 24901.733990 0.0 0.030000 0 0 9 5 9 3 28867.260170 0.0 0.030000 0 0 10 7 10 5 26012.161160 0.0 0.030000 0 0 11 7 11 5 28686.446760 0.0 0.030000 0 0 12 7 12 5 32987.353360 0.0 0.030000 1 0 26 1 25 1 159003.846100 0.5 0.050000 ! IFPAN MMW, A+E state aR-type blends for Ka=0,1 0 0 26 1 25 1 159003.846100 -0.5 0.050000 0 0 30 1 29 1 183014.282100 0.5 0.050000 1 0 30 1 29 1 183014.282100 -0.5 0.050000 0 0 31 1 30 1 189016.444500 0.5 0.050000 1 0 31 1 30 1 189016.444500 -0.5 0.050000 0 0 32 1 31 1 195018.373800 0.5 0.050000 1 0 32 1 31 1 195018.373800 -0.5 0.050000 0 0 34 1 33 1 207021.644900 0.5 0.050000 1 0 34 1 33 1 207021.644900 -0.5 0.050000 0 0 35 1 34 1 213022.916400 0.5 0.050000 1 0 35 1 34 1 213022.916400 -0.5 0.050000 0 0 37 1 36 1 225024.622500 0.5 0.050000 1 0 37 1 36 1 225024.622500 -0.5 0.050000 0 0 46 1 45 1 279019.307300 0.5 0.050000 1 0 46 1 45 1 279019.307300 -0.5 0.050000 0 0 49 1 48 1 297012.120000 0.5 0.050000 1 0 49 1 48 1 297012.120000 -0.5 0.050000 0 0 52 1 51 1 315001.859780 0.5 0.050000 1 0 52 1 51 1 315001.859780 -0.5 0.050000 0 0 53 1 52 1 320997.676600 0.5 0.050000 1 0 53 1 52 1 320997.676600 -0.5 0.050000 0 0 25 3 24 3 158770.255100 0.5 0.050000 ! A state, aR-types Ka>0 0 0 25 4 24 4 158770.255100 -0.5 0.050000 0 0 29 3 28 3 182775.747400 0.5 0.050000 0 0 29 4 28 4 182775.747400 -0.5 0.050000 0 0 30 3 29 3 188776.940500 0.5 0.050000 0 0 30 4 29 4 188776.940500 -0.5 0.050000 0 0 31 3 30 3 194778.010300 0.5 0.050000 0 0 31 4 30 4 194778.010300 -0.5 0.050000 0 0 34 3 33 3 212780.228600 0.0 0.050000 0 0 36 3 35 3 224780.726900 0.0 0.050000 0 0 45 3 44 3 278771.009700 0.0 0.050000 0 0 48 3 47 3 296762.546900 0.0 0.050000 0 0 51 3 50 3 314751.122250 0.0 0.050000 0 0 52 3 51 3 320746.582700 0.0 0.050000 0 0 24 5 23 6 158578.767000 0.0 0.050000 ! 0 0 24 6 23 6 158584.035700 0.0 0.050000 0 0 24 5 23 5 158589.131200 0.0 0.050000 0 0 24 6 23 5 158594.331900 0.0 0.050000 0 0 28 6 27 6 182568.437000 0.5 0.050000 0 0 28 5 27 5 182568.437000 -0.5 0.050000 0 0 29 6 28 6 188565.536000 0.5 0.050000 0 0 29 5 28 5 188565.536000 -0.5 0.050000 0 0 30 6 29 6 194562.983400 0.5 0.050000 0 0 30 5 29 5 194562.983400 -0.5 0.050000 0 0 33 6 32 6 212556.547900 0.5 0.050000 0 0 33 5 32 5 212556.547900 -0.5 0.050000 0 0 34 4 33 4 212780.228600 0.0 0.050000 0 0 35 5 34 5 224552.576100 0.5 0.050000 0 0 35 6 34 6 224552.576100 -0.5 0.050000 0 0 44 5 43 5 278529.636700 0.0 0.050000 0 0 47 5 46 5 296518.122200 0.0 0.050000 0 0 50 5 49 5 314504.062930 0.0 0.050000 0 0 51 5 50 5 320498.735900 0.0 0.050000 0 0 23 7 22 7 158647.629800 0.0 0.050000 ! 0 0 28 7 27 8 188421.880900 0.0 0.050000 0 0 28 7 27 7 188437.672500 0.0 0.050000 0 0 29 7 28 8 194412.604600 0.0 0.050000 0 0 29 7 28 7 194420.815200 0.0 0.050000 0 0 34 7 33 7 224366.837500 0.0 0.050000 0 0 43 7 42 7 278308.438000 0.0 0.050000 0 0 46 7 45 7 296289.927400 0.0 0.050000 0 0 49 7 48 7 314269.963860 0.0 0.050000 0 0 50 7 49 7 320262.898900 0.0 0.050000 0 0 23 8 22 8 158486.340500 0.0 0.050000 ! 0 0 24 8 23 8 164483.268400 0.0 0.050000 0 0 26 9 25 9 182760.770500 0.0 0.050000 0 0 27 9 26 9 188616.716900 0.0 0.050000 0 0 28 8 27 8 188430.062900 0.0 0.050000 0 0 28 9 27 9 194515.085600 0.0 0.050000 0 0 28 8 27 7 188445.880100 0.0 0.050000 0 0 29 8 28 8 194416.848900 0.0 0.050000 0 0 29 8 28 7 194425.017000 0.0 0.050000 0 0 31 9 30 9 212343.602500 0.0 0.050000 0 0 33 9 32 9 224280.547500 0.0 0.050000 0 0 34 8 33 8 224366.837500 0.0 0.050000 0 0 42 9 41 9 278129.557500 0.0 0.050000 0 0 45 9 44 9 296095.403400 0.0 0.050000 0 0 48 9 47 9 314063.151460 0.0 0.050000 0 0 49 9 48 9 320052.504500 0.0 0.050000 0 0 21 11 20 11 161855.546800 0.0 0.050000 ! 0 0 23 10 22 10 164204.134300 0.0 0.050000 0 0 27 10 26 10 188420.296700 0.0 0.050000 0 0 28 10 27 10 194403.082000 0.0 0.050000 0 0 29 11 28 11 207037.134700 0.0 0.050000 0 0 30 11 29 11 212788.682500 0.0 0.050000 0 0 31 10 30 10 212324.724300 0.0 0.050000 0 0 32 11 31 11 224480.747200 0.0 0.050000 0 0 33 10 32 10 224275.110400 0.0 0.050000 0 0 42 10 41 10 278129.557500 0.0 0.050000 0 0 45 10 44 10 296095.403400 0.0 0.050000 0 0 44 11 43 11 295964.319900 0.5 0.050000 ! 0 0 44 12 43 12 295964.319900 -0.5 0.050000 0 0 47 11 46 11 313906.699780 30.5 0.050000 0 0 47 12 46 12 313906.699780 -30.5 0.050000 0 0 48 11 47 11 319889.021500 0.5 0.050000 0 0 48 12 47 12 319889.021500 -0.5 0.050000 0 0 43 13 42 13 295952.679300 0.0 0.050000 ! 0 0 43 14 42 14 295950.154600 0.0 0.050000 0 0 43 13 42 14 295947.469400 0.0 0.050000 0 0 43 14 42 13 295955.400800 0.0 0.050000 0 0 45 15 44 15 313945.238700 0.0 0.050000 0 0 46 16 45 16 319875.970900 0.0 0.050000 0 0 46 15 45 15 319881.260200 0.0 0.050000 0 0 46 15 45 16 319869.846300 0.0 0.050000 0 0 46 16 45 15 319887.383000 0.0 0.050000 0 0 47 13 46 13 319808.703200 0.5 0.050000 0 0 47 14 46 14 319808.703200 -0.5 0.050000 0 0 21 13 20 13 161711.557700 0.0 0.050000 ! 0 0 22 12 21 12 161801.843500 0.0 0.050000 0 0 25 13 24 13 192888.732900 0.0 0.050000 0 0 26 12 25 12 188036.453700 0.0 0.050000 0 0 27 12 26 12 194238.099000 0.0 0.050000 0 0 29 13 28 13 215519.308000 0.0 0.050000 0 0 30 12 29 12 212403.539600 0.0 0.050000 0 0 31 13 30 13 226044.910700 0.0 0.050000 0 0 32 12 31 12 224349.517800 0.0 0.050000 0 0 40 13 39 13 278103.654600 0.0 0.050000 0 0 22 14 21 14 162960.426800 0.0 0.050000 ! 0 0 26 14 25 14 191965.857300 0.0 0.050000 0 0 29 14 28 14 211829.992500 0.0 0.050000 0 0 31 14 30 14 224307.157400 0.0 0.050000 0 0 40 14 39 14 278088.601800 0.0 0.050000 0 0 25 15 24 15 192988.960200 0.0 0.050000 0 0 29 15 28 15 223901.172300 0.0 0.050000 0 0 39 15 38 15 278644.010200 0.0 0.050000 0 0 42 15 41 15 296197.137000 0.0 0.050000 0 0 22 16 21 16 162375.840400 0.0 0.050000 ! 0 0 26 16 25 16 193168.559600 0.0 0.050000 0 0 29 16 28 16 215201.585400 0.0 0.050000 0 0 39 16 38 16 278370.099200 0.0 0.050000 0 0 45 16 44 16 313935.780770 0.0 0.050000 0 0 22 17 21 17 162846.516400 0.0 0.050000 0 0 25 17 24 17 187997.288600 0.0 0.050000 0 0 28 17 27 17 215312.568300 0.0 0.050000 0 0 29 17 28 17 224332.459300 0.0 0.050000 0 0 37 17 36 17 276200.746500 0.0 0.050000 0 0 41 17 40 17 297306.056200 0.0 0.050000 0 0 44 17 43 17 314459.852480 0.0 0.050000 0 0 45 17 44 17 320291.123900 0.0 0.050000 0 0 22 18 21 18 161473.073600 0.0 0.050000 ! 0 0 26 18 25 18 192480.007600 0.0 0.050000 0 0 29 18 28 18 215806.047200 0.0 0.050000 0 0 30 18 29 18 223448.661100 0.0 0.050000 0 0 38 18 37 18 278388.006500 0.0 0.050000 0 0 41 18 40 18 296526.067400 0.0 0.050000 0 0 43 19 42 19 316590.008960 0.0 0.050000 0 0 45 18 44 18 320189.554800 0.0 0.050000 0 0 22 19 21 19 161516.962800 0.0 0.050000 ! 0 0 26 19 25 19 193132.971100 0.0 0.050000 0 0 36 19 35 19 279395.845700 0.0 0.050000 0 0 39 19 38 19 296754.145600 0.0 0.050000 0 0 44 19 43 19 321912.913500 0.0 0.050000 0 0 28 20 27 20 206967.663900 0.0 0.050000 ! 0 0 29 20 28 20 214811.314300 0.0 0.050000 0 0 37 20 36 20 275789.837400 0.0 0.050000 0 0 40 20 39 20 295978.772400 0.0 0.050000 0 0 43 20 42 20 314632.381690 0.0 0.050000 0 0 44 20 43 20 320640.283600 0.0 0.050000 0 0 28 21 27 21 207233.199200 0.0 0.050000 0 0 29 21 28 21 215300.384300 0.0 0.050000 0 0 30 21 29 21 223539.710000 0.0 0.050000 0 0 36 21 35 21 278064.693300 0.0 0.050000 0 0 38 21 37 21 295666.473600 0.0 0.050000 0 0 41 21 40 21 316711.004130 0.0 0.050000 0 0 42 21 41 21 322240.189300 0.0 0.050000 0 0 25 23 24 23 182876.082500 0.0 0.050000 ! 0 0 29 23 28 23 213658.551900 0.0 0.050000 0 0 25 22 24 22 182873.759900 0.0 0.050000 0 0 29 22 28 22 213606.764800 0.0 0.050000 0 0 37 22 36 22 276495.203700 0.0 0.050000 0 0 43 22 42 22 319717.578900 0.0 0.050000 0 0 26 25 25 25 189821.003500 0.5 0.050000 ! 0 0 26 24 25 24 189821.003500 -0.5 0.050000 0 0 29 24 28 24 212642.583600 0.0 0.050000 0 0 37 24 36 24 275300.476600 0.0 0.050000 0 0 42 24 41 24 314573.920290 0.0 0.050000 0 0 43 24 42 24 322076.722900 0.0 0.050000 0 0 29 25 28 25 212646.640000 0.0 0.050000 0 0 37 25 36 25 276129.878100 0.0 0.050000 0 0 42 25 41 25 321718.000300 0.0 0.050000 0 0 26 26 25 26 189304.247000 0.5 0.050000 ! 0 0 26 27 25 27 189304.247000 -0.5 0.050000 0 0 29 26 28 26 211907.117100 0.5 0.050000 0 0 29 27 28 27 211907.117100 -0.5 0.050000 0 0 40 26 39 26 297619.976600 0.0 0.050000 0 0 42 27 41 27 315349.261940 0.0 0.050000 0 0 43 26 42 26 321621.671300 0.0 0.050000 0 0 26 29 25 29 188894.237700 0.0 0.050000 ! 0 0 40 29 39 29 296042.926600 0.0 0.050000 0 0 43 29 42 29 320354.148900 0.0 0.050000 0 0 40 28 39 28 295966.997900 0.0 0.050000 0 0 43 28 42 28 319904.545200 0.0 0.050000 0 0 22 31 21 31 159071.098200 0.0 0.050000 ! 0 0 26 30 25 30 188559.611600 0.0 0.050000 0 0 31 31 30 31 225845.800200 0.0 0.050000 0 0 38 31 37 31 279099.245400 0.0 0.050000 0 0 38 30 37 30 279097.710000 0.0 0.050000 0 0 22 33 21 33 158895.556300 0.0 0.050000 ! 0 0 26 33 25 33 188280.339100 0.0 0.050000 0 0 27 33 26 33 195664.726300 0.0 0.050000 0 0 31 33 30 33 225377.834800 0.0 0.050000 0 0 38 32 37 32 278198.164200 0.5 0.050000 0 0 38 33 37 33 278198.164200 -0.5 0.050000 0 0 43 33 42 33 316781.978920 0.0 0.050000 0 0 22 35 21 35 158743.523000 0.0 0.050000 ! 0 0 26 35 25 35 188042.067800 0.0 0.050000 0 0 27 35 26 35 195400.119300 0.0 0.050000 0 0 31 35 30 35 224985.294300 0.0 0.050000 0 0 38 35 37 35 277463.873800 0.0 0.050000 0 0 44 35 43 35 323382.009400 0.0 0.050000 0 0 44 34 43 34 323381.121800 0.0 0.050000 0 0 22 37 21 37 158609.698900 0.0 0.050000 ! 0 0 26 37 25 37 187835.311600 0.0 0.050000 0 0 27 37 26 37 195171.286100 0.0 0.050000 0 0 31 37 30 37 224649.669400 0.0 0.050000 0 0 38 37 37 37 276850.452100 0.0 0.050000 0 0 43 36 42 36 314737.595250 21.0 0.050000 0 0 43 37 42 37 314737.595250 -21.0 0.050000 0 0 44 37 43 37 322388.101600 0.5 0.050000 0 0 44 36 43 36 322388.101600 -0.5 0.050000 0 0 22 39 21 39 158489.877900 0.0 0.050000 ! 0 0 26 39 25 39 187652.810000 0.0 0.050000 0 0 27 39 26 39 194969.897300 0.0 0.050000 0 0 31 39 30 39 224357.757100 0.0 0.050000 0 0 38 39 37 39 276327.537400 0.0 0.050000 0 0 43 38 42 38 313969.815770 0.0 0.050000 0 0 44 39 43 39 321560.432900 0.0 0.050000 0 0 22 41 21 41 158380.813100 0.0 0.050000 ! 0 0 26 41 25 41 187489.282500 0.0 0.050000 0 0 27 41 26 41 194790.071400 0.0 0.050000 0 0 31 41 30 41 224100.137300 0.0 0.050000 0 0 38 41 37 41 275874.302700 0.0 0.050000 0 0 44 41 43 41 320855.901800 0.0 0.050000 0 0 22 43 21 43 158280.258900 0.0 0.050000 ! 0 0 26 43 25 43 187340.720200 0.0 0.050000 0 0 27 43 26 43 194627.183800 0.0 0.050000 0 0 31 43 30 43 223869.494000 0.0 0.050000 0 0 38 43 37 43 275475.618600 0.0 0.050000 0 0 41 43 40 43 297791.299800 0.0 0.050000 0 0 44 43 43 43 320245.874600 0.0 0.050000 0 0 26 45 25 45 187203.994100 0.0 0.050000 ! 0 0 27 45 26 45 194477.769200 0.0 0.050000 0 0 31 45 30 45 223660.485500 0.0 0.050000 0 0 41 45 40 45 297353.288700 0.0 0.050000 0 0 26 47 25 47 187076.682400 0.0 0.050000 ! 0 0 27 47 26 47 194339.171700 0.0 0.050000 0 0 31 47 30 47 223468.804800 0.0 0.050000 0 0 41 47 40 47 296960.795300 0.0 0.050000 0 0 26 49 25 49 186956.906700 0.0 0.050000 ! 0 0 27 49 26 49 194209.240000 0.0 0.050000 0 0 31 49 30 49 223291.128700 0.0 0.050000 0 0 41 49 40 49 296605.355600 0.0 0.050000 0 0 27 51 26 51 194086.083900 0.0 0.050000 ! 0 0 30 51 29 51 215854.520700 0.0 0.050000 0 0 41 51 40 51 296280.095800 0.0 0.050000 0 0 27 53 26 53 193968.397800 0.0 0.050000 ! 0 0 30 53 29 53 215708.083900 0.0 0.050000 0 0 41 53 40 53 295979.730100 0.0 0.050000 0 0 30 55 29 55 215568.224300 0.0 0.050000 ! 0 0 41 55 40 55 295699.829100 0.0 0.050000 0 0 30 57 29 57 215433.657700 0.0 0.050000 ! 0 0 44 61 43 60 316842.179400 0.0 0.050000 0 0 44 63 43 63 316578.219100 0.0 0.050000 0 0 44 65 43 65 316324.922270 0.0 0.050000 0 0 44 66 43 67 316080.631250 0.0 0.050000 0 0 45 66 44 66 323354.987180 0.0 0.050000 0 0 44 69 43 68 315843.841970 0.0 0.050000 0 0 45 69 44 69 323107.352800 0.0 0.050000 0 0 44 71 43 71 315613.255780 0.0 0.050000 0 0 39 71 38 71 279423.673800 0.0 0.050000 0 0 45 71 44 71 322866.600490 0.0 0.050000 0 0 44 73 43 73 315387.615910 0.0 0.050000 0 0 45 73 44 73 322631.479200 0.0 0.050000 0 0 45 75 44 74 322400.828390 0.0 0.050000 0 0 44 75 43 75 315166.178040 0.0 0.050000 0 0 45 77 44 77 322173.779640 0.0 0.050000 0 0 23 8 22 7 158844.751700 0.0 0.050000 ! A state, bR-types 0 0 23 7 22 8 158289.179800 0.0 0.050000 0 0 24 7 23 8 164376.481100 0.0 0.050000 0 0 20 10 19 9 158344.212200 0.0 0.050000 0 0 26 10 25 9 183207.205700 0.0 0.050000 0 0 27 10 26 9 188866.648000 0.0 0.050000 0 0 28 10 27 9 194653.031600 0.0 0.050000 0 0 31 10 30 9 212365.217200 0.0 0.050000 0 0 33 10 32 9 224286.517600 0.0 0.050000 0 0 36 11 36 9 163111.573100 0.0 0.050000 0 0 23 9 22 10 161925.079700 0.0 0.050000 0 0 27 9 26 10 188170.376900 0.0 0.050000 0 0 28 9 27 10 194265.143800 0.0 0.050000 0 0 31 9 30 10 212303.098100 0.0 0.050000 0 0 33 9 32 10 224269.154800 0.0 0.050000 0 0 18 12 17 11 186917.640700 0.0 0.050000 0 0 19 12 18 11 188187.464800 0.0 0.050000 0 0 22 12 21 11 188622.402800 0.0 0.050000 0 0 20 12 19 11 188660.007200 0.0 0.050000 0 0 21 12 20 11 188676.022700 0.0 0.050000 0 0 23 12 22 11 188899.654400 0.0 0.050000 0 0 24 12 23 11 189866.750900 0.0 0.050000 0 0 25 12 24 11 191762.598100 0.0 0.050000 0 0 26 12 25 11 194650.641000 0.0 0.050000 0 0 30 12 29 11 213313.866500 0.0 0.050000 0 0 12 13 11 10 158620.634890 0.0 0.050000 0 0 16 13 15 10 189068.449020 0.0 0.050000 0 0 30 11 29 12 211878.425100 0.0 0.050000 0 0 32 11 31 12 224182.463200 0.0 0.050000 0 0 15 14 14 13 192696.858800 0.0 0.050000 0 0 15 15 14 12 193074.301500 0.0 0.050000 0 0 17 15 16 12 207309.490670 0.0 0.050000 0 0 18 15 17 12 214701.784800 0.0 0.050000 0 0 22 14 21 13 223533.948800 0.0 0.050000 0 0 23 14 22 13 223697.960500 0.0 0.050000 0 0 30 14 29 13 225295.341100 0.0 0.050000 0 0 40 14 39 13 278121.550300 0.0 0.050000 0 0 27 13 26 14 182971.276100 0.0 0.050000 0 0 28 13 27 14 194528.315600 0.0 0.050000 0 0 30 13 29 14 213555.615900 0.0 0.050000 0 0 40 13 39 14 278070.750600 0.0 0.050000 0 0 9 16 8 15 163569.585300 0.0 0.050000 0 0 13 16 12 15 192258.204500 0.0 0.050000 0 0 16 16 15 15 213445.070100 0.0 0.050000 0 0 13 17 12 14 192260.182200 0.0 0.050000 0 0 16 17 15 14 213499.004600 0.0 0.050000 0 0 39 16 38 15 279022.437400 0.0 0.050000 0 0 42 16 41 15 296265.783500 0.0 0.050000 0 0 45 16 44 15 313956.802890 0.0 0.050000 0 0 31 15 30 16 212219.431900 0.0 0.050000 0 0 32 15 31 16 224056.663400 0.0 0.050000 0 0 39 15 38 16 277991.724300 0.0 0.050000 0 0 42 15 41 16 296074.408800 0.0 0.050000 0 0 45 15 44 16 313924.407200 0.0 0.050000 0 0 14 19 13 16 212639.795200 0.5 0.050000 0 0 14 18 13 17 212639.795200 -0.5 0.050000 0 0 23 19 22 16 275568.714700 0.0 0.050000 0 0 26 19 25 16 297300.274500 0.0 0.050000 0 0 28 19 27 16 314880.634970 0.0 0.050000 0 0 29 18 28 17 296015.839100 0.0 0.050000 0 0 44 18 43 17 314696.460290 0.0 0.050000 0 0 45 18 44 17 320426.267300 0.0 0.050000 0 0 33 17 32 18 212616.735900 0.0 0.050000 0 0 45 17 44 18 320054.407200 0.0 0.050000 0 0 14 20 13 19 225842.084700 0.0 0.050000 0 0 21 21 20 18 275462.864700 0.0 0.050000 0 0 21 20 20 19 275446.991100 0.0 0.050000 0 0 24 20 23 19 295921.957700 0.0 0.050000 0 0 24 21 23 18 296119.081000 0.0 0.050000 0 0 27 20 26 19 314872.477980 0.0 0.050000 0 0 27 21 26 18 316505.268420 0.0 0.050000 0 0 28 20 27 19 320408.040200 0.0 0.050000 0 0 28 21 27 18 323451.951600 0.0 0.050000 0 0 37 20 36 19 319993.765000 0.0 0.050000 0 0 38 20 37 19 316897.871670 0.0 0.050000 0 0 39 20 38 19 314794.799300 0.0 0.050000 0 0 43 20 42 19 319907.792900 0.0 0.050000 0 0 34 19 33 20 187915.821400 0.0 0.050000 0 0 36 19 35 20 224440.687000 0.0 0.050000 0 0 12 22 11 21 224639.615100 0.0 0.050000 0 0 25 23 24 20 316773.068910 0.0 0.050000 0 0 23 25 22 22 316387.512310 17.7 0.050000 0 0 23 24 22 23 316387.512310 -17.7 0.050000 0 0 22 26 21 25 322607.917900 0.0 0.050000 0 0 40 25 39 26 161780.792380 0.0 0.050000 0 0 42 25 41 26 192270.215290 0.0 0.050000 0 0 21 26 20 25 315489.864560 0.0 0.050000 0 0 14 28 13 27 278492.228900 0.0 0.050000 0 0 19 28 18 27 314381.203480 0.0 0.050000 0 0 20 28 19 27 321540.680600 0.0 0.050000 0 0 18 30 17 29 320370.862000 0.0 0.050000 0 0 56 3 56 1 316556.839930 0.0 0.050000 ! A state, bQ-types 0 0 34 4 34 2 190069.434600 0.0 0.050000 0 0 37 4 37 2 207339.551100 0.0 0.050000 0 0 38 4 38 2 213094.442800 0.0 0.050000 0 0 40 4 40 2 224602.214400 0.0 0.050000 0 0 49 4 49 2 276349.834300 0.0 0.050000 0 0 31 6 31 4 163840.997400 0.5 0.050000 0 0 31 5 31 3 163840.997400 -0.5 0.050000 0 0 35 5 35 3 186943.881400 0.5 0.050000 0 0 35 6 35 4 186943.881400 -0.5 0.050000 0 0 36 5 36 3 192713.792200 0.5 0.050000 0 0 36 6 36 4 192713.792200 -0.5 0.050000 0 0 40 5 40 3 215774.173000 0.0 0.050000 0 0 34 9 34 7 161901.077900 0.0 0.050000 0 0 37 8 37 6 189237.800500 0.0 0.050000 #corr 0 0 38 8 38 6 195030.411300 0.0 0.050000 0 0 43 8 43 6 223939.674000 0.0 0.050000 0 0 52 8 52 6 275810.345200 0.0 0.050000 0 0 59 8 59 6 316045.778940 0.0 0.050000 0 0 16 11 15 8 190189.937330 0.0 0.050000 0 0 34 10 34 8 161904.003800 0.0 0.050000 0 0 43 10 43 8 214446.819500 0.5 0.050000 0 0 43 9 43 7 214446.819500 -0.5 0.050000 0 0 45 9 45 7 226050.035000 0.5 0.050000 0 0 45 10 45 8 226050.035000 -0.5 0.050000 0 0 36 12 36 10 163125.402400 0.0 0.050000 0 0 38 13 38 11 163765.674900 0.0 0.050000 0 0 43 13 43 11 193860.785800 0.0 0.050000 0 0 46 13 46 11 211655.576600 0.0 0.050000 0 0 48 13 48 11 223447.289600 0.0 0.050000 0 0 57 13 57 11 276036.360200 0.0 0.050000 0 0 59 12 59 10 297409.069600 0.0 0.050000 0 0 62 12 62 10 314705.289270 0.0 0.050000 0 0 64 13 64 11 316580.682390 0.0 0.050000 0 0 65 13 65 11 322354.080400 0.0 0.050000 0 0 40 15 40 13 163751.056600 0.0 0.050000 ! 0 0 44 15 44 13 188470.642400 0.0 0.050000 0 0 45 15 45 13 194540.686500 0.0 0.050000 0 0 38 14 38 12 163821.594700 0.0 0.050000 0 0 42 14 42 12 187898.667200 0.0 0.050000 0 0 43 14 43 12 193863.350900 0.0 0.050000 0 0 45 15 45 13 194540.686500 0.0 0.050000 0 0 50 15 50 13 224513.791400 0.5 0.050000 0 0 50 16 50 14 224513.791400 -0.5 0.050000 0 0 59 15 59 13 277505.528300 0.5 0.050000 0 0 59 16 59 14 277505.528300 -0.5 0.050000 0 0 40 16 40 14 163949.874400 0.0 0.050000 ! 0 0 44 16 44 14 188490.026100 0.0 0.050000 0 0 45 16 45 14 194551.211200 0.0 0.050000 0 0 48 16 48 14 212589.507100 0.0 0.050000 0 0 42 17 42 15 162860.966500 0.0 0.050000 0 0 46 17 46 15 188492.503000 0.0 0.050000 0 0 47 17 47 15 194705.686600 0.0 0.050000 0 0 49 17 49 15 206997.237900 0.0 0.050000 0 0 50 17 50 15 213089.205400 0.0 0.050000 0 0 52 17 52 15 225188.233400 0.0 0.050000 0 0 48 19 48 17 187843.699000 0.0 0.050000 ! 0 0 52 19 52 17 213109.645500 0.0 0.050000 0 0 54 19 54 17 225433.502900 0.0 0.050000 0 0 42 18 42 16 163493.079800 0.0 0.050000 0 0 47 18 47 16 194745.157300 0.0 0.050000 0 0 49 18 49 16 207009.358400 0.0 0.050000 0 0 50 18 50 16 213095.823000 0.0 0.050000 0 0 52 18 52 16 225190.209200 0.0 0.050000 0 0 61 18 61 16 278691.248500 0.5 0.050000 0 0 61 17 61 15 278691.248500 -0.5 0.050000 0 0 64 18 64 16 296294.153200 0.5 0.050000 0 0 64 17 64 15 296294.153200 -0.5 0.050000 0 0 44 20 44 18 162508.002500 0.0 0.050000 ! 0 0 48 20 48 18 188073.452200 0.0 0.050000 0 0 54 20 54 18 225440.870200 0.0 0.050000 0 0 51 21 51 19 193067.021400 0.0 0.050000 0 0 54 21 54 19 212576.289900 0.0 0.050000 0 0 56 21 56 19 225198.779900 0.0 0.050000 0 0 50 22 50 20 187002.883760 0.0 0.050000 ! 0 0 51 22 51 20 193475.746800 0.0 0.050000 0 0 54 22 54 20 212656.796900 0.0 0.050000 0 0 56 22 56 20 225224.832300 0.0 0.050000 0 0 53 24 53 22 191983.540200 0.0 0.050000 ! 0 0 55 25 55 23 187026.098950 0.0 0.050000 0 0 56 24 56 22 211621.013400 0.0 0.050000 0 0 13 27 13 25 164424.427300 0.0 0.050000 ! 0 0 14 27 14 25 164337.426800 0.0 0.050000 0 0 15 27 15 25 164232.864600 0.0 0.050000 0 0 16 27 16 25 164107.979400 0.0 0.050000 0 0 17 27 17 25 163960.142100 0.0 0.050000 0 0 18 27 18 25 163786.557700 0.0 0.050000 0 0 19 27 19 25 163584.099200 0.0 0.050000 0 0 20 27 20 25 163349.472300 0.0 0.050000 0 0 21 27 21 25 163079.076300 0.0 0.050000 0 0 22 27 22 25 162768.818500 0.0 0.050000 0 0 23 27 23 25 162414.416100 0.0 0.050000 0 0 24 27 24 25 162011.360900 0.0 0.050000 0 0 25 26 25 24 161554.364700 0.0 0.050000 0 0 29 26 29 24 159064.448800 0.0 0.050000 0 0 29 27 29 25 159057.609700 0.0 0.050000 0 0 30 27 30 25 158225.394400 0.0 0.050000 0 0 30 26 30 24 158240.417400 0.0 0.050000 0 0 55 26 55 24 190027.130420 0.0 0.050000 0 0 58 27 58 25 189775.037810 0.0 0.050000 0 0 38 28 38 26 164339.388000 0.0 0.050000 ! 0 0 38 29 38 27 163970.610600 0.0 0.050000 0 0 39 29 39 27 162110.609200 0.0 0.050000 0 0 39 28 39 26 162790.170800 0.0 0.050000 0 0 57 28 57 26 187888.335080 0.0 0.050000 0 0 58 28 58 26 194430.237480 0.0 0.050000 0 0 61 28 61 26 214601.726430 0.0 0.050000 0 0 19 31 19 29 190286.572700 0.0 0.050000 ! 0 0 20 31 20 29 190127.211400 0.0 0.050000 0 0 21 31 21 29 189944.913100 0.0 0.050000 0 0 22 31 22 29 189737.537900 0.0 0.050000 0 0 23 31 23 29 189502.515600 0.0 0.050000 0 0 24 31 24 29 189237.297100 0.0 0.050000 0 0 25 31 25 29 188938.888400 0.0 0.050000 0 0 26 31 26 29 188604.302200 0.5 0.050000 0 0 26 30 26 28 188604.302200 -0.5 0.050000 0 0 27 31 27 29 188230.342500 0.5 0.050000 0 0 27 30 27 28 188230.342500 -0.5 0.050000 0 0 28 31 28 29 187813.348400 0.5 0.050000 0 0 28 30 28 28 187813.348400 -0.5 0.050000 0 0 29 30 29 28 187349.531800 0.5 0.050000 0 0 29 31 29 29 187349.531800 -0.5 0.050000 0 0 35 31 35 29 183313.869900 0.0 0.050000 0 0 46 31 46 29 162805.614900 0.0 0.050000 0 0 47 31 47 29 158335.659900 0.0 0.050000 0 0 48 30 48 28 163689.227800 0.0 0.050000 0 0 49 30 49 28 162310.727600 0.0 0.050000 0 0 54 30 54 28 164310.300100 0.0 0.050000 0 0 38 33 38 31 195365.794200 0.0 0.050000 ! 0 0 39 33 39 31 194377.822200 0.0 0.050000 0 0 40 33 40 31 193293.807200 0.0 0.050000 0 0 41 33 41 31 192102.439500 0.0 0.050000 0 0 43 33 43 31 189336.310900 0.0 0.050000 0 0 44 33 44 31 187717.862200 0.0 0.050000 0 0 39 32 39 30 194383.987800 0.0 0.050000 0 0 40 32 40 30 193306.724900 0.0 0.050000 0 0 41 32 41 30 192128.890200 0.0 0.050000 0 0 43 32 43 30 189438.404000 0.0 0.050000 0 0 44 32 44 30 187911.362600 0.0 0.050000 0 0 25 35 25 33 215869.359700 0.0 0.050000 ! 0 0 26 35 26 33 215631.164900 0.0 0.050000 0 0 27 35 27 33 215366.683400 0.0 0.050000 0 0 28 35 28 33 215073.753300 0.0 0.050000 0 0 29 35 29 33 214750.084100 0.0 0.050000 0 0 30 35 30 33 214393.302600 0.0 0.050000 0 0 31 35 31 33 214000.611700 0.0 0.050000 0 0 32 35 32 33 213569.700200 0.0 0.050000 0 0 33 35 33 33 213097.002400 0.0 0.050000 0 0 34 35 34 33 212579.923200 0.0 0.050000 0 0 35 35 35 33 212014.378100 0.0 0.050000 0 0 41 35 41 33 207369.327400 0.0 0.050000 0 0 41 34 41 32 207371.411010 0.0 0.050000 0 0 49 35 49 33 195681.237320 0.0 0.050000 0 0 50 34 50 32 194199.100100 0.0 0.050000 0 0 50 35 50 33 193371.934230 0.0 0.050000 0 0 51 34 51 32 192137.540200 0.0 0.050000 0 0 52 35 52 33 187574.490400 0.0 0.050000 0 0 52 34 52 32 189991.423700 0.0 0.050000 0 0 53 34 53 32 187806.718100 0.0 0.050000 0 0 35 37 35 35 225951.296100 0.0 0.050000 ! 0 0 36 37 36 35 225431.719000 0.0 0.050000 0 0 37 37 37 35 224866.533000 0.0 0.050000 0 0 38 37 38 35 224253.111200 0.0 0.050000 0 0 39 37 39 35 223587.509200 0.0 0.050000 0 0 47 37 47 35 215814.280200 0.0 0.050000 0 0 48 37 48 35 214436.388900 0.0 0.050000 0 0 49 37 49 35 212934.016400 0.0 0.050000 0 0 52 37 52 35 207470.434800 0.0 0.050000 0 0 57 37 57 35 192076.597000 0.0 0.050000 0 0 58 37 58 35 187049.817800 0.0 0.050000 0 0 49 36 49 34 212986.661400 0.0 0.050000 0 0 48 36 48 34 214463.558300 0.0 0.050000 0 0 47 36 47 34 215828.035500 0.0 0.050000 0 0 52 38 52 36 224710.564130 0.0 0.050000 ! 0 0 52 39 52 37 224672.963850 0.0 0.050000 0 0 57 39 57 37 214515.509940 0.0 0.050000 0 0 57 38 57 36 215269.099760 0.0 0.050000 0 0 58 38 58 36 212990.089890 0.0 0.050000 0 0 58 39 58 37 211697.638000 0.0 0.050000 0 0 46 45 46 43 275502.892000 0.0 0.050000 ! 0 0 45 45 45 43 276113.979200 0.0 0.050000 0 0 44 45 44 43 276686.568800 0.0 0.050000 0 0 43 45 43 43 277222.582200 0.0 0.050000 0 0 42 45 42 43 277724.119600 0.0 0.050000 0 0 41 45 41 43 278192.980500 0.0 0.050000 0 0 40 45 40 43 278631.085400 0.0 0.050000 0 0 39 45 39 43 279040.029500 0.0 0.050000 0 0 38 45 38 43 279421.273100 0.0 0.050000 0 0 24 47 24 45 295848.235700 0.0 0.050000 ! 0 0 25 47 25 45 295731.471800 0.0 0.050000 0 0 26 47 26 45 295604.132600 0.0 0.050000 0 0 25 51 25 49 322250.900300 0.0 0.050000 ! 0 0 27 51 27 49 322014.000100 0.0 0.050000 0 0 28 51 28 49 321880.889800 0.0 0.050000 0 0 29 51 29 49 321737.388600 0.0 0.050000 0 0 30 51 30 49 321582.745300 0.0 0.050000 0 0 31 51 31 49 321416.415400 0.0 0.050000 0 0 32 51 32 49 321237.660500 0.0 0.050000 0 0 33 51 33 49 321045.818400 0.0 0.050000 0 0 34 51 34 49 320840.129900 0.0 0.050000 0 0 35 51 35 49 320619.884300 0.0 0.050000 0 0 36 51 36 49 320384.279400 0.0 0.050000 0 0 38 51 38 49 319863.692500 0.0 0.050000 0 0 39 51 39 49 319577.037300 0.0 0.050000 0 0 47 50 47 48 316520.924500 0.0 0.050000 0 0 48 51 48 49 316026.941470 0.0 0.050000 0 0 49 51 49 49 315503.898510 0.0 0.050000 1 0 1 1 0 1 7160.122800 0.0 0.002000 ! E state, IFPAN FTMW 1 0 2 2 1 2 13165.694940 0.0 0.002000 1 0 2 1 1 1 14169.736850 0.0 0.002000 1 0 2 3 1 3 15474.658820 0.0 0.002000 1 0 3 2 2 2 19659.791960 0.0 0.002000 1 0 1 2 0 1 13187.764750 0.0 0.002000 1 0 2 2 1 1 19193.336880 0.0 0.002000 1 0 2 1 1 2 8142.094910 0.0 0.002000 1 0 3 1 2 2 15870.955430 0.0 0.002000 1 0 1 3 1 1 7182.459400 0.0 0.002000 1 0 2 3 2 1 8487.381370 0.0 0.002000 1 0 3 3 3 1 10703.836390 0.0 0.002000 1 0 4 3 4 1 14044.587470 0.0 0.002000 1 0 2 5 2 3 18237.204450 0.0 0.002000 1 0 3 5 3 3 17188.964400 0.0 0.002000 1 0 4 5 4 3 16474.120610 0.0 0.002000 1 0 3 5 2 5 22062.770420 0.0 0.030000 ! Scappini+Dreizler, Z.Naturforsch. 31a,840-846 (1976) 1 0 3 2 2 2 19659.791960 0.0 0.030000 1 0 3 2 2 1 24683.391990 0.0 0.030000 1 0 3 4 2 4 21482.788550 0.0 0.030000 1 0 3 7 3 5 32418.543150 0.0 0.000000 #excluded 1 0 3 6 3 4 33084.103220 0.0 0.000000 #excluded 1 0 4 7 3 7 28962.688350 0.0 0.030000 1 0 4 6 3 6 28923.566610 0.0 0.030000 1 0 4 3 3 3 30608.450170 0.0 0.030000 1 0 4 1 3 1 27267.699090 0.0 0.030000 1 0 4 2 3 1 29852.655680 0.0 0.030000 1 0 4 1 3 2 23478.862560 0.0 0.030000 1 0 4 7 4 5 31487.625110 0.0 0.000000 #excluded 1 0 4 6 4 4 33484.878580 0.0 0.000000 #excluded 1 0 5 3 4 4 23527.475250 0.0 0.030000 1 0 6 3 6 1 24205.446450 0.0 0.030000 1 0 7 5 7 3 19935.723100 0.0 0.030000 1 0 7 3 7 1 30537.816850 0.0 0.030000 1 0 8 5 8 3 23711.159970 0.0 0.030000 1 0 8 7 8 5 25141.586980 0.0 0.030000 1 0 9 7 9 5 24899.673500 0.0 0.030000 1 0 9 5 9 3 28859.472090 0.0 0.030000 1 0 10 7 10 5 26008.451040 0.0 0.030000 1 0 11 7 11 5 28680.494610 0.0 0.030000 1 0 12 7 12 5 32978.732410 0.0 0.030000 1 0 25 3 24 3 158768.760500 0.5 0.050000 ! E state, IFPAN MMW, aR-types 1 0 25 4 24 4 158768.760500 -0.5 0.050000 1 0 29 3 28 3 182774.265300 0.5 0.050000 1 0 29 4 28 4 182774.265300 -0.5 0.050000 1 0 30 3 29 3 188775.464400 0.5 0.050000 1 0 30 4 29 4 188775.464400 -0.5 0.050000 1 0 31 3 30 3 194776.548300 0.5 0.050000 1 0 31 4 30 4 194776.548300 -0.5 0.050000 1 0 34 3 33 3 212778.789400 0.0 0.050000 1 0 36 3 35 3 224779.296100 0.0 0.050000 1 0 45 3 44 3 278769.619200 0.0 0.050000 1 0 48 3 47 3 296761.191300 0.0 0.050000 1 0 51 3 50 3 314749.764000 0.0 0.050000 1 0 52 3 51 3 320745.221300 0.0 0.050000 1 0 24 5 23 5 158586.662800 0.0 0.050000 1 0 24 6 23 6 158581.630100 0.0 0.050000 1 0 28 6 27 6 182565.996200 0.5 0.050000 1 0 28 5 27 5 182565.996200 -0.5 0.050000 1 0 29 6 28 6 188563.131100 0.5 0.050000 1 0 29 5 28 5 188563.131100 -0.5 0.050000 1 0 30 6 29 6 194560.614200 0.5 0.050000 1 0 30 5 29 5 194560.614200 -0.5 0.050000 1 0 33 6 32 6 212554.208400 0.5 0.050000 1 0 33 5 32 5 212554.208400 -0.5 0.050000 1 0 35 5 34 5 224550.274100 0.5 0.050000 1 0 35 6 34 6 224550.274100 -0.5 0.050000 1 0 44 5 43 5 278527.427400 0.0 0.050000 1 0 47 5 46 5 296515.942500 0.0 0.050000 1 0 50 5 49 5 314501.904630 0.0 0.050000 1 0 51 5 50 5 320496.581000 0.0 0.050000 1 0 23 7 22 7 158644.407000 0.0 0.050000 1 0 28 7 27 7 188434.453400 0.0 0.050000 1 0 29 7 28 7 194417.656600 0.0 0.050000 1 0 34 7 33 7 224363.764600 0.0 0.050000 1 0 43 7 42 7 278305.526400 0.0 0.050000 1 0 46 7 45 7 296287.069200 0.0 0.050000 1 0 49 7 48 7 314267.166600 0.0 0.050000 1 0 50 7 49 7 320260.090600 0.0 0.050000 1 0 23 8 22 8 158482.850600 0.0 0.050000 1 0 24 8 23 8 164479.950200 0.0 0.050000 1 0 28 8 27 8 188426.835200 0.0 0.050000 1 0 29 8 28 8 194413.652600 0.0 0.050000 1 0 26 9 25 9 182757.060600 0.0 0.050000 1 0 27 9 26 9 188612.928000 0.0 0.050000 1 0 28 9 27 9 194511.227700 0.0 0.050000 1 0 31 9 30 9 212339.781700 0.0 0.050000 1 0 33 9 32 9 224276.781200 0.0 0.050000 1 0 42 9 41 9 278126.041300 0.5 0.050000 1 0 42 10 41 10 278126.041300 -0.5 0.050000 1 0 45 9 44 9 296091.970200 0.0 0.050000 1 0 48 9 47 9 314059.774850 0.0 0.050000 1 0 49 9 48 9 320049.197400 0.0 0.050000 1 0 23 10 22 10 164199.523100 0.0 0.050000 1 0 27 10 26 10 188416.230200 0.0 0.050000 1 0 28 10 27 10 194399.080300 0.0 0.050000 1 0 31 10 30 10 212320.872300 0.0 0.050000 1 0 33 10 32 10 224271.338400 0.0 0.050000 1 0 21 11 20 11 161848.236200 0.0 0.050000 1 0 29 11 28 11 207033.209200 0.0 0.050000 1 0 30 11 29 11 212784.606800 0.0 0.050000 1 0 32 11 31 11 224476.499300 0.0 0.050000 1 0 44 11 43 11 295960.434500 0.5 0.050000 1 0 44 12 43 12 295960.434500 -0.5 0.050000 1 0 47 11 46 11 313902.907880 30.5 0.050000 1 0 47 12 46 12 313902.907880 -30.5 0.050000 1 0 48 11 47 11 319885.295600 0.5 0.050000 1 0 48 12 47 12 319885.295600 -0.5 0.050000 1 0 22 12 21 12 161795.302300 0.0 0.050000 1 0 26 12 25 12 188030.973800 0.0 0.050000 1 0 27 12 26 12 194232.919900 0.0 0.050000 1 0 30 12 29 12 212398.985100 0.0 0.050000 1 0 32 12 31 12 224345.117000 0.0 0.050000 1 0 21 13 20 13 161700.463400 0.0 0.050000 1 0 25 13 24 13 192881.014700 0.0 0.050000 1 0 29 13 28 13 215515.791200 0.0 0.050000 1 0 31 13 30 13 226041.236900 0.0 0.050000 1 0 40 13 39 13 278099.300900 0.0 0.050000 1 0 43 13 42 13 295948.440700 0.0 0.050000 1 0 47 13 46 13 319804.727400 0.5 0.050000 1 0 47 14 46 14 319804.727400 -0.5 0.050000 1 0 22 14 21 14 162952.948200 0.0 0.050000 1 0 26 14 25 14 191958.497400 0.0 0.050000 1 0 29 14 28 14 211823.730400 0.0 0.050000 1 0 31 14 30 14 224301.606700 0.0 0.050000 1 0 40 14 39 14 278084.171900 0.0 0.050000 1 0 43 14 42 14 295945.984700 0.0 0.050000 1 0 25 15 24 15 192976.326600 0.0 0.050000 1 0 29 15 28 15 223893.413700 0.0 0.050000 1 0 39 15 38 15 278639.608600 0.0 0.050000 1 0 42 15 41 15 296192.731300 0.0 0.050000 1 0 45 15 44 15 313940.983830 0.0 0.050000 1 0 46 15 45 15 319877.050000 0.0 0.050000 1 0 22 16 21 16 162372.806800 0.0 0.050000 1 0 26 16 25 16 193159.901800 0.0 0.050000 1 0 29 16 28 16 215193.276100 0.0 0.050000 1 0 39 16 38 16 278365.259700 0.0 0.050000 1 0 42 16 41 16 296138.646800 0.0 0.050000 1 0 45 16 44 16 313931.475090 0.0 0.050000 1 0 46 16 45 16 319871.763300 0.0 0.050000 1 0 22 17 21 17 162833.236500 0.0 0.050000 1 0 25 17 24 17 187985.251600 0.0 0.050000 1 0 28 17 27 17 215298.416700 0.0 0.050000 1 0 29 17 28 17 224318.570100 0.0 0.050000 1 0 37 17 36 17 276198.115500 0.0 0.050000 1 0 41 17 40 17 297302.248100 0.0 0.050000 1 0 44 17 43 17 314455.658310 0.0 0.050000 1 0 45 17 44 17 320286.943900 0.0 0.050000 1 0 22 18 21 18 161482.725900 0.0 0.050000 1 0 26 18 25 18 192473.896600 0.0 0.050000 1 0 29 18 28 18 215796.743100 0.0 0.050000 1 0 30 18 29 18 223439.187400 0.0 0.050000 1 0 38 18 37 18 278381.957600 0.0 0.050000 1 0 41 18 40 18 296521.074700 0.0 0.050000 1 0 44 18 43 18 314282.173750 0.0 0.050000 1 0 45 18 44 18 320185.200200 0.0 0.050000 1 0 22 19 21 19 161492.737000 0.0 0.050000 1 0 26 19 25 19 193120.273100 0.0 0.050000 1 0 36 19 35 19 279386.848600 0.0 0.050000 1 0 39 19 38 19 296751.289800 0.0 0.050000 1 0 43 19 42 19 316587.500790 0.0 0.050000 1 0 44 19 43 19 321909.929700 0.0 0.050000 1 0 28 20 27 20 206966.179600 0.0 0.050000 ! 1 0 29 20 28 21 214259.082790 0.0 0.050000 1 0 29 20 28 20 214805.424400 0.0 0.050000 1 0 37 20 36 20 275781.034200 0.0 0.050000 1 0 40 20 39 20 295971.942600 0.0 0.050000 1 0 43 20 42 20 314627.055290 0.0 0.050000 1 0 44 20 43 20 320635.404300 0.0 0.050000 1 0 28 21 27 21 207216.106500 0.0 0.050000 1 0 29 21 28 21 215286.680700 0.0 0.050000 1 0 30 21 29 21 223526.967300 0.0 0.050000 1 0 36 21 35 21 278048.579600 0.0 0.050000 1 0 38 21 37 21 295653.361300 0.0 0.050000 1 0 41 21 40 21 316705.522280 0.0 0.050000 1 0 42 21 41 21 322237.006200 0.0 0.050000 1 0 25 22 24 22 182871.329400 0.0 0.050000 ! 1 0 29 22 28 22 213615.034700 0.0 0.050000 1 0 37 22 36 22 276484.782200 0.0 0.050000 1 0 25 23 24 23 182864.264400 0.0 0.050000 1 0 29 23 28 23 213632.889100 0.0 0.050000 1 0 26 24 25 24 189818.116000 0.0 0.050000 ! 1 0 29 24 28 24 212640.945700 0.0 0.050000 1 0 37 24 36 24 275290.880600 0.0 0.050000 1 0 42 24 41 24 314563.785060 0.0 0.050000 1 0 43 24 42 24 322067.113300 0.0 0.050000 1 0 26 25 25 25 189810.403400 0.0 0.050000 1 0 29 25 28 25 212632.806100 0.0 0.050000 1 0 37 25 36 25 276117.144000 0.0 0.050000 1 0 42 25 41 25 321700.712500 0.0 0.050000 1 0 26 27 25 27 189294.144800 0.0 0.050000 ! 1 0 26 26 25 26 189302.221700 0.0 0.050000 1 0 29 26 28 26 211904.501800 0.0 0.050000 1 0 29 27 28 27 211895.830600 0.0 0.050000 1 0 42 27 41 27 315335.817420 0.0 0.050000 1 0 40 26 39 26 297610.328400 0.0 0.050000 1 0 43 26 42 26 321610.979200 0.0 0.050000 1 0 26 28 25 28 188893.072340 0.0 0.050000 ! 1 0 40 29 39 29 296025.805900 0.0 0.050000 1 0 43 29 42 29 320342.638200 0.0 0.050000 1 0 43 28 42 28 319894.798600 0.0 0.050000 1 0 22 30 21 30 159071.099430 0.0 0.050000 ! 1 0 22 31 21 31 159063.447100 0.0 0.050000 1 0 26 31 25 31 188550.511200 0.0 0.050000 1 0 31 31 30 31 225834.935500 0.0 0.050000 1 0 31 30 30 30 225844.668100 0.0 0.050000 1 0 38 31 37 31 279085.622000 0.0 0.050000 1 0 38 30 37 30 279095.906700 0.0 0.050000 1 0 22 33 21 33 158888.115810 0.0 0.050000 ! 1 0 26 33 25 33 188271.685000 0.0 0.050000 1 0 27 33 26 33 195655.688200 0.0 0.050000 1 0 31 33 30 33 225367.566200 0.0 0.050000 1 0 38 32 37 32 278196.740600 0.0 0.050000 1 0 38 33 37 33 278185.853200 0.0 0.050000 1 0 43 33 42 33 316766.464170 0.0 0.050000 1 0 22 34 21 34 158744.915120 0.0 0.050000 ! 1 0 22 35 21 35 158736.597700 0.0 0.050000 1 0 26 34 25 34 188043.318120 0.0 0.050000 1 0 26 35 25 35 188033.969800 0.0 0.050000 1 0 27 34 26 34 195401.418690 0.0 0.050000 1 0 31 34 30 34 224986.099480 0.0 0.050000 1 0 31 35 30 35 224975.634800 0.0 0.050000 1 0 38 35 37 35 277452.426600 0.0 0.050000 1 0 43 35 42 35 315642.418570 0.0 0.050000 1 0 43 34 42 34 315653.522190 0.0 0.050000 1 0 44 34 43 34 323379.826960 0.0 0.050000 1 0 44 35 43 35 323368.877000 0.0 0.050000 1 0 22 36 21 36 158611.707190 0.0 0.050000 ! 1 0 26 37 25 37 187827.765830 0.0 0.050000 1 0 26 36 25 36 187837.320710 0.0 0.050000 1 0 27 36 26 36 195173.260160 0.0 0.050000 1 0 31 36 30 36 224651.382950 0.0 0.050000 1 0 31 37 30 37 224640.693200 0.0 0.050000 1 0 38 37 37 37 276839.661900 0.0 0.050000 1 0 38 36 37 36 276851.266190 0.0 0.050000 1 0 44 37 43 37 322376.329500 0.0 0.050000 1 0 22 38 21 38 158492.537700 0.0 0.050000 ! 1 0 26 39 25 39 187645.759900 0.0 0.050000 1 0 26 38 25 38 187655.576450 0.0 0.050000 1 0 27 38 26 38 194972.681350 0.0 0.050000 1 0 27 39 26 39 194962.610400 0.0 0.050000 1 0 31 38 30 38 224360.342270 0.0 0.050000 1 0 38 39 37 39 276317.459800 0.0 0.050000 1 0 38 38 37 38 276329.458330 0.0 0.050000 1 0 43 39 42 39 313958.861540 0.0 0.050000 1 0 43 38 42 38 313970.906290 0.0 0.050000 1 0 44 38 43 38 321561.230500 0.0 0.050000 1 0 44 39 43 39 321549.290880 0.0 0.050000 1 0 22 40 21 40 158384.248370 0.0 0.050000 ! 1 0 26 41 25 41 187482.896330 0.0 0.050000 1 0 26 40 25 40 187492.802450 0.0 0.050000 1 0 27 40 26 40 194793.632270 0.0 0.050000 1 0 27 41 26 41 194783.361360 0.0 0.050000 1 0 31 41 30 41 224092.442890 0.0 0.050000 1 0 31 40 30 40 224103.625550 0.0 0.050000 1 0 38 41 37 41 275864.952300 0.0 0.050000 1 0 38 40 37 40 275877.223690 0.0 0.050000 1 0 44 40 43 40 320857.769370 0.0 0.050000 1 0 44 41 43 41 320845.391020 0.0 0.050000 1 0 26 43 25 43 187334.861500 0.0 0.050000 ! 1 0 26 42 25 42 187344.958290 0.0 0.050000 1 0 27 43 26 43 194621.072750 0.0 0.050000 1 0 27 42 26 42 194631.473090 0.0 0.050000 1 0 31 42 30 42 223873.851500 0.0 0.050000 1 0 31 43 30 43 223862.459800 0.0 0.050000 1 0 38 42 37 42 275479.544740 0.0 0.050000 1 0 38 43 37 43 275467.146500 0.0 0.050000 1 0 41 42 40 42 297794.836610 0.0 0.050000 1 0 41 43 40 43 297782.273100 0.0 0.050000 1 0 44 42 43 42 320248.906520 0.0 0.050000 1 0 44 43 43 43 320236.341100 0.0 0.050000 1 0 26 44 25 44 187208.956850 0.0 0.050000 ! 1 0 26 45 25 45 187198.814780 0.0 0.050000 1 0 31 44 30 44 223665.646110 0.0 0.050000 1 0 31 45 30 45 223654.251340 0.0 0.050000 1 0 41 44 40 44 297357.791850 0.0 0.050000 1 0 41 45 40 45 297344.953890 0.0 0.050000 1 0 44 44 43 44 319713.890180 0.0 0.050000 1 0 44 45 43 45 319701.111150 0.0 0.050000 1 0 26 46 25 46 187082.414630 0.0 0.050000 ! 1 0 27 46 26 46 194344.895460 0.0 0.050000 1 0 27 47 26 47 194334.532320 0.0 0.050000 1 0 31 46 30 46 223474.754300 0.0 0.050000 1 0 31 47 30 47 223463.291740 0.0 0.050000 1 0 41 47 40 47 296953.435150 0.0 0.050000 1 0 41 46 40 46 296966.369660 0.0 0.050000 1 0 26 48 25 48 186963.281870 0.0 0.050000 ! 1 0 26 49 25 49 186953.137860 0.0 0.050000 1 0 27 48 26 48 194215.568710 0.0 0.050000 1 0 27 49 26 49 194205.285330 0.0 0.050000 1 0 31 48 30 48 223297.876550 0.0 0.050000 1 0 31 49 30 49 223286.387740 0.0 0.050000 1 0 41 49 40 49 296598.785830 0.0 0.050000 1 0 41 48 40 48 296611.816070 0.0 0.050000 1 0 27 51 26 51 194082.864620 0.0 0.050000 ! 1 0 41 51 40 51 296274.523020 0.0 0.050000 1 0 27 50 26 50 194093.062080 0.0 0.050000 1 0 30 50 29 50 215862.074240 0.0 0.050000 1 0 30 53 29 53 215705.241990 0.0 0.050000 ! 1 0 30 52 29 52 215716.152570 0.0 0.050000 1 0 41 53 40 53 295975.030520 0.0 0.050000 1 0 41 52 40 52 295987.930530 0.0 0.050000 1 0 30 54 29 54 215577.013290 0.0 0.050000 ! 1 0 30 55 29 55 215566.242610 0.0 0.050000 1 0 41 54 40 54 295708.930940 0.0 0.050000 1 0 41 55 40 55 295696.241060 0.0 0.050000 1 0 44 61 43 61 316841.017640 0.0 0.050000 1 0 44 60 43 60 316853.216050 0.0 0.050000 1 0 44 65 43 65 316326.212710 0.0 0.050000 1 0 44 64 43 64 316337.299860 0.0 0.050000 1 0 44 67 43 67 316082.865930 0.0 0.050000 1 0 44 66 43 66 316093.577110 0.0 0.050000 1 0 45 67 44 67 323357.124310 0.0 0.050000 1 0 44 69 43 69 315847.256330 0.0 0.050000 1 0 45 69 44 69 323110.613880 0.0 0.050000 1 0 44 71 43 71 315617.706540 0.0 0.050000 1 0 45 71 44 71 322870.912730 0.0 0.050000 1 0 45 73 44 73 322636.852370 0.0 0.050000 1 0 44 75 43 75 315172.834850 0.0 0.050000 1 0 45 75 44 75 322407.369690 0.0 0.050000 1 0 45 77 44 77 322181.594340 0.0 0.050000 1 0 24 5 23 6 158576.391100 0.0 0.050000 ! E state, bR-types 1 0 24 6 23 5 158591.973500 0.0 0.050000 1 0 23 8 22 7 158841.851300 0.0 0.050000 1 0 28 8 27 7 188442.706900 0.0 0.050000 1 0 29 8 28 7 194421.881800 0.0 0.050000 1 0 23 7 22 8 158285.511700 0.0 0.050000 1 0 24 7 23 8 164372.978800 0.0 0.050000 1 0 28 7 27 8 188418.641700 0.0 0.050000 1 0 29 7 28 8 194409.426400 0.0 0.050000 1 0 23 9 22 10 161917.962900 0.0 0.050000 1 0 27 9 26 10 188165.912000 0.0 0.050000 1 0 28 9 27 10 194260.912000 0.0 0.050000 1 0 31 9 30 10 212299.180700 0.0 0.050000 1 0 33 9 32 10 224265.364600 0.0 0.050000 1 0 20 10 19 9 158346.992400 0.0 0.050000 1 0 26 10 25 9 183204.017800 0.0 0.050000 1 0 27 10 26 9 188863.274000 0.0 0.050000 1 0 28 10 27 9 194649.393500 0.0 0.050000 1 0 31 10 30 9 212361.432500 0.0 0.050000 1 0 33 10 32 9 224282.794600 0.0 0.050000 1 0 30 11 29 12 211873.042500 0.0 0.050000 1 0 32 11 31 12 224177.700400 0.0 0.050000 1 0 18 12 17 11 186916.586300 0.0 0.050000 1 0 19 12 18 11 188188.912200 0.0 0.050000 1 0 20 12 19 11 188663.917400 0.0 0.050000 1 0 21 12 20 11 188681.615100 0.0 0.050000 1 0 22 12 21 11 188628.471700 0.0 0.050000 1 0 24 12 23 11 189871.634900 0.0 0.050000 1 0 25 12 24 11 191765.772400 0.0 0.050000 1 0 26 12 25 11 194651.972700 0.0 0.050000 1 0 30 12 29 11 213310.601800 0.0 0.050000 1 0 32 12 31 11 224643.871600 0.0 0.050000 1 0 27 13 26 14 182950.504700 0.0 0.050000 1 0 30 13 29 14 213543.762200 0.0 0.050000 1 0 43 13 42 14 295943.259600 0.0 0.050000 1 0 15 14 14 13 192627.519670 0.0 0.050000 1 0 22 14 21 13 223536.297800 0.0 0.050000 1 0 23 14 22 13 223703.405100 0.0 0.050000 1 0 30 14 29 13 225297.803600 0.0 0.050000 1 0 15 15 14 12 193123.063600 0.0 0.050000 1 0 17 15 16 12 207314.932900 0.0 0.050000 1 0 40 14 39 13 278117.261100 0.0 0.050000 1 0 43 14 42 13 295951.206300 0.0 0.050000 1 0 42 16 41 15 296261.584500 0.0 0.050000 1 0 46 16 45 15 319883.188000 0.0 0.050000 1 0 31 15 30 16 212195.309700 0.0 0.050000 1 0 32 15 31 16 224036.525800 0.0 0.050000 1 0 39 15 38 16 277986.044500 0.0 0.050000 1 0 42 15 41 16 296069.786160 0.0 0.050000 1 0 45 15 44 16 313919.998430 0.0 0.050000 1 0 46 15 45 16 319865.591510 0.0 0.050000 1 0 23 19 22 16 275585.055800 0.0 0.050000 1 0 26 19 25 16 297289.670400 0.0 0.050000 1 0 28 19 27 16 314862.712780 0.0 0.050000 1 0 29 18 28 17 296023.158100 0.0 0.050000 1 0 44 18 43 17 314692.848550 0.0 0.050000 1 0 45 18 44 17 320422.391900 0.0 0.050000 1 0 33 17 32 18 212582.262400 0.0 0.050000 1 0 44 17 43 18 314044.941100 0.0 0.050000 1 0 27 20 26 19 314846.924560 0.0 0.050000 1 0 27 21 26 18 316510.407570 0.0 0.050000 1 0 28 21 27 18 323447.966230 0.0 0.050000 1 0 28 20 27 19 320392.827300 0.0 0.050000 1 0 37 20 36 19 320016.951000 0.0 0.050000 1 0 39 20 38 19 314813.409770 0.0 0.050000 1 0 40 20 39 19 314033.937890 0.0 0.050000 1 0 41 20 40 19 314703.919820 0.0 0.050000 1 0 42 20 41 19 316736.942280 0.0 0.050000 1 0 43 20 42 19 319910.878700 0.0 0.050000 1 0 34 19 33 20 187875.140620 0.0 0.050000 1 0 36 19 35 20 224399.455500 0.0 0.050000 1 0 25 23 24 21 316748.968530 0.0 0.050000 1 0 40 25 39 26 161753.855580 0.0 0.050000 1 0 43 26 42 29 163401.593780 0.0 0.050000 1 0 34 3 34 1 190033.108100 0.0 0.050000 ! E state, Q-types 1 0 37 3 37 1 207300.068600 0.0 0.050000 1 0 40 3 40 1 224559.573800 0.0 0.050000 1 0 49 3 49 1 276297.742700 0.0 0.050000 1 0 31 5 31 3 163810.687200 0.0 0.050000 1 0 35 5 35 3 186910.000300 0.0 0.050000 1 0 36 5 36 3 192678.840100 0.0 0.050000 1 0 40 5 40 3 215735.827100 0.0 0.050000 1 0 37 7 37 5 189205.223000 0.0 0.050000 1 0 38 7 38 5 194997.199300 0.0 0.050000 1 0 41 7 41 5 212350.233400 0.0 0.050000 1 0 43 7 43 5 223902.818200 0.0 0.050000 1 0 34 9 34 7 161873.338720 0.0 0.050000 1 0 43 9 43 7 214413.621930 0.0 0.050000 1 0 45 9 45 7 226015.725230 0.0 0.050000 1 0 59 8 59 6 315998.622040 0.0 0.050000 1 0 16 11 15 8 190168.681870 0.0 0.050000 1 0 34 10 34 8 161876.387000 0.0 0.050000 1 0 36 11 36 9 163084.793680 0.0 0.050000 1 0 43 10 43 8 214413.621930 0.0 0.050000 1 0 45 10 45 8 226015.725230 0.0 0.050000 1 0 62 11 62 9 314669.086370 0.0 0.050000 1 0 36 12 36 10 163098.701940 0.0 0.050000 1 0 38 13 38 11 163739.822100 0.0 0.050000 1 0 42 13 42 11 187866.703100 0.0 0.050000 1 0 43 13 43 11 193833.172900 0.0 0.050000 1 0 46 13 46 11 211627.235100 0.5 0.050000 1 0 46 14 46 12 211627.235100 -0.5 0.050000 1 0 48 13 48 11 223418.400400 0.0 0.050000 1 0 57 13 57 11 276005.786700 0.0 0.050000 1 0 64 13 64 11 316549.307610 0.0 0.050000 1 0 65 13 65 11 322322.813300 0.0 0.050000 1 0 38 14 38 12 163795.929800 0.0 0.050000 1 0 40 15 40 13 163725.991800 0.0 0.050000 1 0 42 14 42 12 187871.645000 0.0 0.050000 1 0 43 14 43 12 193835.940600 0.0 0.050000 1 0 44 15 44 13 188444.994200 0.0 0.050000 1 0 46 14 46 12 211627.235100 0.5 0.050000 1 0 46 13 46 11 211627.235100 -0.5 0.050000 1 0 48 14 48 12 223418.402000 0.5 0.050000 1 0 48 13 48 11 223418.402000 -0.5 0.050000 1 0 48 15 48 13 212561.683700 0.0 0.050000 1 0 50 16 50 14 224487.559400 0.5 0.050000 1 0 50 15 50 13 224487.559400 -0.5 0.050000 1 0 40 16 40 14 163925.246540 0.0 0.050000 ! 1 0 42 17 42 15 162836.287700 0.0 0.050000 1 0 44 16 44 14 188464.489300 0.0 0.050000 1 0 45 16 45 14 194525.677400 0.0 0.050000 1 0 46 17 46 15 188468.371190 0.0 0.050000 1 0 47 17 47 15 194681.521400 0.0 0.050000 1 0 48 16 48 14 212563.400900 0.0 0.050000 1 0 49 17 49 15 206973.249600 0.0 0.050000 1 0 50 17 50 15 213065.215100 0.0 0.050000 1 0 50 16 50 14 224487.548800 0.0 0.050000 1 0 52 17 52 15 225164.221500 0.0 0.050000 1 0 59 16 59 14 277478.701310 0.0 0.050000 1 0 61 17 61 15 278667.922750 0.0 0.050000 1 0 64 17 64 15 296271.328140 0.0 0.050000 1 0 42 18 42 16 163469.584370 0.0 0.050000 ! 1 0 46 18 46 16 188538.813890 0.0 0.050000 1 0 47 18 47 16 194721.189890 0.0 0.050000 1 0 48 19 48 17 187820.940330 0.0 0.050000 1 0 49 18 49 16 206985.369440 0.0 0.050000 1 0 49 19 49 17 194243.115810 0.0 0.050000 1 0 50 18 50 16 213072.046630 0.0 0.050000 1 0 52 19 52 17 213087.611460 0.0 0.050000 1 0 52 18 52 16 225166.287870 0.0 0.050000 1 0 54 19 54 17 225411.819660 0.0 0.050000 1 0 44 20 44 18 162485.949180 0.0 0.050000 ! 1 0 48 20 48 18 188051.101610 0.0 0.050000 1 0 49 20 49 18 194376.145650 0.0 0.050000 1 0 51 21 51 19 193045.512560 0.0 0.050000 1 0 52 20 52 18 213111.843930 0.0 0.050000 1 0 56 21 56 19 225179.305530 0.0 0.050000 1 0 50 22 50 20 186982.076250 0.0 0.050000 ! 1 0 51 22 51 20 193455.054340 0.0 0.050000 1 0 56 22 56 20 225205.318540 0.0 0.050000 1 0 58 23 58 21 224393.314390 0.0 0.050000 1 0 53 24 53 22 191964.418690 0.0 0.050000 1 0 55 25 55 23 187003.939720 0.0 0.050000 1 0 56 25 56 23 194768.719830 0.0 0.050000 1 0 56 24 56 22 211602.800030 0.0 0.050000 1 0 58 24 58 22 224477.887490 0.0 0.050000 1 0 15 26 15 24 164211.626870 0.0 0.050000 ! 1 0 16 27 16 25 164105.149100 0.0 0.050000 1 0 16 26 16 24 164087.132710 0.0 0.050000 1 0 17 27 17 25 163957.584300 0.0 0.050000 1 0 17 26 17 24 163939.913710 0.0 0.050000 1 0 18 26 18 24 163766.904260 0.0 0.050000 1 0 18 27 18 25 163784.287500 0.0 0.050000 1 0 19 27 19 25 163582.084000 0.0 0.050000 1 0 19 26 19 24 163565.060210 0.0 0.050000 1 0 20 26 20 24 163331.082430 0.0 0.050000 1 0 20 27 20 25 163347.854500 0.0 0.050000 1 0 21 26 21 24 163061.364200 0.0 0.050000 1 0 21 27 21 25 163077.717300 0.0 0.050000 1 0 22 26 22 24 162751.768600 0.0 0.050000 1 0 22 27 22 25 162767.793800 0.0 0.050000 1 0 23 26 23 24 162398.161900 0.0 0.050000 1 0 24 26 24 24 161995.826300 0.0 0.050000 1 0 25 26 25 24 161539.544600 0.0 0.050000 1 0 29 26 29 24 159049.990200 0.0 0.050000 1 0 29 27 29 25 159063.443600 0.0 0.050000 1 0 30 27 30 25 158235.652400 0.0 0.050000 1 0 30 26 30 24 158223.393600 0.0 0.050000 1 0 55 26 55 24 190010.194900 0.0 0.050000 1 0 58 27 58 25 189752.887320 0.0 0.050000 1 0 61 27 61 25 213419.928030 0.0 0.050000 1 0 38 28 38 26 164320.496810 0.0 0.050000 ! 1 0 38 29 38 27 163996.215820 0.0 0.050000 1 0 39 28 39 26 162782.026860 0.0 0.050000 1 0 39 29 39 27 162128.028150 0.0 0.050000 1 0 57 28 57 26 187874.069280 0.0 0.050000 1 0 61 28 61 26 214587.575940 0.0 0.050000 1 0 19 31 19 29 190281.814120 0.0 0.050000 ! 1 0 19 30 19 28 190265.751590 0.0 0.050000 1 0 20 31 20 29 190122.801500 0.0 0.050000 1 0 20 30 20 28 190106.946920 0.0 0.050000 1 0 21 31 21 29 189940.919900 0.0 0.050000 1 0 21 30 21 28 189925.458450 0.0 0.050000 1 0 22 30 22 28 189718.713490 0.0 0.050000 1 0 22 31 22 29 189733.889300 0.0 0.050000 1 0 23 30 23 28 189484.415520 0.0 0.050000 1 0 23 31 23 29 189499.312700 0.0 0.050000 1 0 24 31 24 29 189234.429800 0.0 0.050000 1 0 24 30 24 28 189219.879140 0.0 0.050000 1 0 25 31 25 29 188936.486000 0.0 0.050000 1 0 25 30 25 28 188922.251490 0.0 0.050000 1 0 26 31 26 29 188602.428500 0.0 0.050000 1 0 26 30 26 28 188588.534690 0.0 0.050000 1 0 27 31 27 29 188228.976800 0.0 0.050000 1 0 27 30 27 28 188215.460550 0.0 0.050000 1 0 28 30 28 28 187799.395670 0.0 0.050000 1 0 28 31 28 29 187812.461800 0.0 0.050000 1 0 29 30 29 28 187336.492570 0.0 0.050000 1 0 35 31 35 29 183319.390700 0.0 0.050000 1 0 46 31 46 29 162821.795540 0.0 0.050000 1 0 47 31 47 29 158355.585560 0.0 0.050000 1 0 48 30 48 28 163699.109120 0.0 0.050000 1 0 49 30 49 28 162320.102230 0.0 0.050000 1 0 53 30 53 28 162364.411080 0.0 0.050000 1 0 54 30 54 28 164310.299250 0.0 0.050000 1 0 60 30 60 28 192205.937850 0.0 0.050000 1 0 63 30 63 28 212080.297940 0.0 0.050000 1 0 38 32 38 30 195362.795220 0.0 0.050000 ! 1 0 38 33 38 31 195371.533400 0.0 0.050000 1 0 39 33 39 31 194385.880800 0.0 0.050000 1 0 39 32 39 30 194377.822960 0.0 0.050000 1 0 40 33 40 31 193305.531200 0.0 0.050000 1 0 40 32 40 30 193299.038310 0.0 0.050000 1 0 41 33 41 31 192118.924560 0.0 0.050000 1 0 41 32 41 30 192118.428870 0.0 0.050000 1 0 43 33 43 31 189356.214600 0.0 0.050000 1 0 43 32 43 30 189429.210390 0.0 0.050000 1 0 44 32 44 30 187909.208250 0.0 0.050000 1 0 44 33 44 31 187733.195400 0.0 0.050000 1 0 47 32 47 30 182592.441170 0.0 0.050000 1 0 25 35 25 33 215864.324340 0.0 0.050000 ! 1 0 26 35 26 33 215626.645200 0.0 0.050000 1 0 26 34 26 32 215613.662570 0.0 0.050000 1 0 27 34 27 32 215349.899120 0.0 0.050000 1 0 27 35 27 33 215362.672400 0.0 0.050000 1 0 28 34 28 32 215058.008020 0.0 0.050000 1 0 28 35 28 33 215070.309300 0.0 0.050000 1 0 29 34 29 32 214735.103620 0.0 0.050000 1 0 29 35 29 33 214747.200700 0.0 0.050000 1 0 30 34 30 32 214379.123910 0.0 0.050000 1 0 30 35 30 33 214391.022100 0.0 0.050000 1 0 31 34 31 32 213987.639120 0.0 0.050000 1 0 31 35 31 33 213999.004900 0.0 0.050000 1 0 32 34 32 32 213557.393240 0.0 0.050000 1 0 32 35 32 33 213568.561700 0.0 0.050000 1 0 33 34 33 32 213085.882950 0.0 0.050000 1 0 34 34 34 32 212569.763090 0.0 0.050000 1 0 35 35 35 33 212015.346000 0.0 0.050000 1 0 35 34 35 32 212005.271490 0.0 0.050000 1 0 41 35 41 33 207375.596900 0.0 0.050000 1 0 41 34 41 32 207368.219390 0.0 0.050000 1 0 49 35 49 33 195692.907900 0.0 0.050000 1 0 50 35 50 33 193385.803550 0.0 0.050000 1 0 51 34 51 32 192149.096380 0.0 0.050000 1 0 52 35 52 33 187592.655460 0.0 0.050000 1 0 52 34 52 32 190003.949400 0.0 0.050000 1 0 53 34 53 32 187820.074930 0.0 0.050000 1 0 35 36 35 34 225941.266850 0.0 0.050000 ! 1 0 38 37 38 35 224254.976900 0.0 0.050000 1 0 38 36 38 34 224246.172170 0.0 0.050000 1 0 39 37 39 35 223590.069700 0.0 0.050000 1 0 39 36 39 34 223581.671280 0.0 0.050000 1 0 47 36 47 34 215829.823400 0.0 0.050000 1 0 47 37 47 35 215825.344320 0.0 0.050000 1 0 48 36 48 34 214471.089640 0.0 0.050000 1 0 48 37 48 35 214444.081570 0.0 0.050000 1 0 49 37 49 35 212944.840280 0.0 0.050000 1 0 49 36 49 34 212993.321670 0.0 0.050000 1 0 58 36 58 34 194606.884890 0.0 0.050000 1 0 52 39 52 37 224692.443220 0.0 0.050000 ! 1 0 52 38 52 36 224711.909480 0.0 0.050000 1 0 57 39 57 37 214544.914770 0.0 0.050000 1 0 57 38 57 36 215272.113940 0.0 0.050000 1 0 58 39 58 37 211725.135970 0.0 0.050000 1 0 58 38 58 36 212997.720960 0.0 0.050000 1 0 62 39 62 37 194523.957150 0.0 0.050000 1 0 63 39 63 37 187850.416570 0.0 0.050000 1 0 38 44 38 42 279410.352300 0.0 0.050000 ! 1 0 39 44 39 42 279029.991270 0.0 0.050000 1 0 38 45 38 43 279418.641450 0.0 0.050000 1 0 39 45 39 43 279038.140900 0.0 0.050000 1 0 40 44 40 42 278622.118620 0.0 0.050000 1 0 40 45 40 43 278629.968170 0.0 0.050000 1 0 42 44 42 42 277717.034670 0.0 0.050000 1 0 43 44 43 42 277216.666740 0.0 0.050000 1 0 43 45 43 43 277224.042400 0.0 0.050000 1 0 44 45 44 43 276688.864100 0.0 0.050000 1 0 44 44 44 42 276681.683450 0.0 0.050000 1 0 45 44 45 42 276110.199870 0.0 0.050000 1 0 46 44 46 42 275500.201320 0.0 0.050000 1 0 46 45 46 43 275506.813300 0.0 0.050000 1 0 26 50 26 48 322114.377220 0.0 0.050000 ! 1 0 27 51 27 49 321998.212030 0.0 0.050000 1 0 28 50 28 48 321859.567200 0.0 0.050000 1 0 29 51 29 49 321723.190420 0.0 0.050000 1 0 30 51 30 49 321569.440510 0.0 0.050000 1 0 32 50 32 48 321219.279750 0.0 0.050000 1 0 32 51 32 49 321225.889390 0.0 0.050000 1 0 33 51 33 49 321034.922730 0.0 0.050000 1 0 33 50 33 48 321028.061420 0.0 0.050000 1 0 34 51 34 49 320830.106660 0.0 0.050000 1 0 35 50 35 48 320603.765210 0.0 0.050000 1 0 35 51 35 49 320610.785890 0.0 0.050000 1 0 36 51 36 49 320375.993000 0.0 0.050000 1 0 37 50 37 48 320118.184840 0.0 0.050000 1 0 38 51 38 49 319857.249630 0.0 0.050000 1 0 38 50 38 48 319850.214790 0.0 0.050000 1 0 39 51 39 49 319571.506360 0.0 0.050000 1 0 39 50 39 48 319564.429520 0.0 0.050000 1 0 47 51 47 49 316522.830100 0.0 0.050000 1 0 47 50 47 48 316515.837740 0.0 0.050000 1 0 48 51 48 49 316029.596350 0.0 0.050000 1 0 48 50 48 48 316022.848800 0.0 0.050000 1 0 49 51 49 49 315507.525420 0.0 0.050000 1 0 12 12 11 10 158524.664160 0.0 0.050000 ! E state, nominal cR types 1 0 9 16 8 14 163548.954670 0.0 0.050000 1 0 9 17 8 15 163568.697740 0.0 0.050000 1 0 13 16 12 14 192238.946110 0.0 0.050000 1 0 13 17 12 15 192256.880650 0.0 0.050000 1 0 15 15 14 13 192773.043390 0.0 0.050000 1 0 14 18 13 16 212619.094580 0.0 0.050000 1 0 16 16 15 14 213456.298830 0.0 0.050000 1 0 16 17 15 15 213465.157070 0.0 0.050000 1 0 12 22 11 20 224617.411570 0.0 0.050000 1 0 12 23 11 21 224633.953950 0.0 0.050000 1 0 25 23 24 21 316748.971460 0.0 0.050000 1 0 14 20 13 18 225820.906710 0.0 0.050000 1 0 14 21 13 19 225837.067500 0.0 0.050000 1 0 21 20 20 18 275436.358340 0.0 0.050000 1 0 21 21 20 19 275448.247470 0.0 0.050000 1 0 23 24 22 22 316369.171840 0.0 0.050000 1 0 23 25 22 23 316378.719770 0.0 0.050000 1 0 24 24 23 22 323395.249370 0.0 0.050000 1 0 24 25 23 23 323404.258880 0.0 0.050000 1 0 21 26 20 24 315470.190450 0.0 0.050000 1 0 21 27 20 25 315480.035130 0.0 0.050000 1 0 22 26 21 24 322588.884540 0.0 0.050000 1 0 22 27 21 25 322598.188330 0.0 0.050000 1 0 14 28 13 26 278469.060200 0.0 0.050000 1 0 19 29 18 27 314370.567110 0.0 0.050000 1 0 20 28 19 26 321520.273590 0.0 0.050000 1 0 20 29 19 27 321529.974920 0.0 0.050000 1 0 18 30 17 28 320349.154250 0.0 0.050000 1 0 18 31 17 29 320359.201370 0.0 0.050000 -1 0 0 0 0 0 0.0 0.0 0.0 ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// 12.IX.2009, parameter set close to that established by LP ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile ground state A+E -1 1 1 3 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 .040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10185.37796 4157.48360 3002.76242 0.81679 17.8068 -6.6563 0.26643 10.4285 0.000457 0.179 -0.377 0.250 0.000239 0.0937 0.445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -98.728000825E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.000000000E-36 0 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 -1 0 0 1 133.173599915E-03 1 1 0 -1 1 0 0 1.000000000E-36 0 1 0 1 0 0 2 5.659416972E-03 1 1 0 1 0 2 0 2.030290879E-03 1 1 0 1 0 2 2 -2.059925683E-06 1 1 0 1 0 4 0 -170.528114239E-09 1 1 0 1 2 0 0 1.477011480E-03 1 1 0 1 2 2 0 -166.567074024E-09 1 1 0 1 4 0 0 -145.850071901E-09 1 1 0 1 4 0 2 1.045153653E-09 1 0 0 0 0 0 0 0.0 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 1149 = 4.70964 Lines fitted = 1124 MICROWAVE RMS = 0.062878 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.181921 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 1149: 4.7 604: 4.5 1124: -4.2 609: 4.1 892: 4.0 608: 3.9 48: -3.9 43: -3.8 989: 3.8 726: 3.8 440: -3.8 45: -3.8 483: 3.8 606: 3.7 406: -3.7 1152: 3.7 812: -3.6 951: -3.6 827: -3.6 1150: 3.6 851: -3.6 1126: -3.5 344: -3.5 1125: -3.4 854: -3.4 1128: 3.3 605: 3.3 42: -3.3 844: 3.2 534: -3.2 44: -3.2 978: -3.2 591: -3.2 921: -3.1 388: 3.1 1010: -3.1 1073: 3.0 607: 3.0 536: -3.0 1143: 3.0 1122: -3.0 1120: -3.0 583: -3.0 849: 2.9 439: -2.8 1146: 2.8 575: 2.7 49: -2.7 1095: -2.7 1080: 2.7 27 SINGULAR VALUES USED OUT OF 27, STANDARD DEVIATION = 0.11963779D+01 1124 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 40.474015254E-03 42.8962E-06 RHO1 0.040474(42) RHO2 0.000000000E+00 2 BETA1 33.224427496E+00 39.3271E-03 BETA1 /deg 33.224(39) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.185377774E+03 319.5511E-06 A /MHz 10185.37777(31) 1 4 B 4.157483339E+03 140.6307E-06 B /MHz 4157.48333(14) 1 5 C 3.002762549E+03 127.0332E-06 C /MHz 3002.76254(12) 1 6 DELTA J 816.594395270E-03 95.4940E-06 DELTA J /kHz 0.816594(95) 1 7 DELTA JK 17.805765651E+00 313.7574E-06 DELTA JK /kHz 17.80576(31) 1 8 DELTA K -6.654364571E+00 1.2358E-03 DELTA K /kHz -6.6543(12) 1 9 DDELTA J 266.367275292E-03 31.5953E-06 DDELTA J /kHz 0.266367(31) 1 10 DDELTA K 10.426439712E+00 626.2030E-06 DDELTA K /kHz 10.42643(62) 1 11 PHI J 420.327590483E-06 23.8486E-06 PHI J /Hz 0.000420(23) 1 12 PHI JK 176.860791309E-03 242.4954E-06 PHI JK /Hz 0.17686(24) 1 13 PHI KJ -371.790619197E-03 751.0128E-06 PHI KJ /Hz -0.37179(75) 1 14 PHI K 251.943251169E-03 1.3248E-03 PHI K /Hz 0.2519(13) 1 15 PPHI J 223.905584502E-06 6.6300E-06 PPHI J /Hz 0.0002239(66) 1 16 PPHI JK 92.455340852E-03 214.5519E-06 PPHI JK /Hz 0.09245(21) 1 17 PPHI K 438.738041112E-03 1.5632E-03 PPHI K /Hz 0.4387(15) 1 18 1 0 1 0 0 0 -98.735590680E+00 44.9153E-03 eps_10 /MHz -98.735(44) 1 2 0 1 0 0 0 1.000000000E-36 1 19 1 0-1 0 0 1 133.972776245E-03 4.7275E-03 B010_10 /MHz 0.1339(47) 1 1 0-1 1 0 0 1.000000000E-36 1 20 1 0 1 0 0 2 5.675401432E-03 285.8563E-06 B020_10 /kHz 5.67(28) 1 21 1 0 1 0 2 0 1.985010962E-03 187.4052E-06 B200_10 /kHz 1.98(18) 1 22 1 0 1 0 2 2 -2.056979668E-06 101.0974E-09 B220_10 /Hz -2.05(10) 1 23 1 0 1 0 4 0 -163.963617275E-09 35.0523E-09 B400_10 /Hz -0.163(35) 1 24 1 0 1 2 0 0 1.449295238E-03 93.8444E-06 B002_10 /kHz 1.449(93) 1 25 1 0 1 2 2 0 -160.174338166E-09 23.6534E-09 B202_10 /Hz -0.160(23) 1 26 1 0 1 4 0 0 -143.795824166E-09 6.9149E-09 B004_10 /Hz -0.1437(69) 1 27 1 0 1 4 0 2 1.040949166E-09 52.5331E-12 B024_10 /mHz 1.040(52) ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// with addition of 1 0 -1 0 0 3 ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// 1 0 1 0 0 0 -98.728000825E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.000000000E-36 0 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 -1 0 0 1 133.173599915E-03 1 1 0 -1 0 0 3 1.000000000E-07 1 1 0 -1 1 0 0 1.000000000E-36 0 1 0 1 0 0 2 5.659416972E-03 1 1 0 1 0 2 0 2.030290879E-03 1 1 0 1 0 2 2 -2.059925683E-06 1 1 0 1 0 4 0 -170.528114239E-09 1 1 0 1 2 0 0 1.477011480E-03 1 1 0 1 2 2 0 -166.567074024E-09 1 1 0 1 4 0 0 -145.850071901E-09 1 1 0 1 4 0 2 1.045153653E-09 1 Lines fitted = 1124 MICROWAVE RMS = 0.060375 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.125391 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 1124: -4.7 604: 4.5 483: 4.4 609: 4.1 1126: -4.0 608: 3.9 43: -3.9 48: -3.8 440: -3.8 812: -3.8 45: -3.8 827: -3.8 951: -3.8 606: 3.7 892: 3.7 726: 3.7 989: 3.6 1125: -3.6 921: -3.5 851: -3.5 1122: -3.5 1120: -3.4 978: -3.4 406: -3.4 388: 3.3 42: -3.3 605: 3.3 44: -3.2 854: -3.2 344: -3.2 591: -3.2 360: -3.1 607: 3.0 844: 3.0 583: -3.0 1010: -2.9 534: -2.9 439: -2.9 1095: -2.7 936: -2.7 510: 2.7 1073: 2.7 505: -2.7 849: 2.6 646: -2.6 1135: -2.6 332: 2.6 49: -2.6 503: -2.6 843: -2.5 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.11396763D+01 1124 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 40.603118816E-03 42.3341E-06 RHO1 0.040603(42) RHO2 0.000000000E+00 2 BETA1 33.150984366E+00 37.3338E-03 BETA1 /deg 33.150(37) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.185377960E+03 304.8664E-06 A /MHz 10185.37795(30) 1 4 B 4.157483292E+03 134.0289E-06 B /MHz 4157.48329(13) 1 5 C 3.002762536E+03 121.0137E-06 C /MHz 3002.76253(12) 1 6 DELTA J 816.575833193E-03 90.9853E-06 DELTA J /kHz 0.816575(90) 1 7 DELTA JK 17.805506310E+00 299.8462E-06 DELTA JK /kHz 17.80550(29) 1 8 DELTA K -6.653092576E+00 1.1832E-03 DELTA K /kHz -6.6530(11) 1 9 DDELTA J 266.363557505E-03 30.0960E-06 DDELTA J /kHz 0.266363(30) 1 10 DDELTA K 10.426425883E+00 596.5463E-06 DDELTA K /kHz 10.42642(59) 1 11 PHI J 416.898679187E-06 22.7206E-06 PHI J /Hz 0.000416(22) 1 12 PHI JK 176.722645197E-03 231.3509E-06 PHI JK /Hz 0.17672(23) 1 13 PHI KJ -371.721066681E-03 715.3584E-06 PHI KJ /Hz -0.37172(71) 1 14 PHI K 253.342006580E-03 1.2688E-03 PHI K /Hz 0.2533(12) 1 15 PPHI J 222.822834356E-06 6.3161E-06 PPHI J /Hz 0.0002228(63) 1 16 PPHI JK 92.503137091E-03 204.4383E-06 PPHI JK /Hz 0.09250(20) 1 17 PPHI K 437.958861800E-03 1.4908E-03 PPHI K /Hz 0.4379(14) 1 18 1 0 1 0 0 0 -99.960074397E+00 121.8355E-03 eps_10 /MHz -99.96(12) 1 2 0 1 0 0 0 1.000000000E-36 1 19 1 0-1 0 0 1 248.029239504E-03 11.4518E-03 B010_10 /MHz 0.248(11) 1 20 1 0-1 0 0 3 -110.666210735E-06 10.3739E-06 B030_10 /MHz -0.000110(10) 1 1 0-1 1 0 0 1.000000000E-36 1 21 1 0 1 0 0 2 10.478863354E-03 519.7781E-06 B020_10 /kHz 10.47(51) 1 22 1 0 1 0 2 0 1.268478688E-03 188.0674E-06 B200_10 /kHz 1.26(18) 1 23 1 0 1 0 2 2 -2.563243971E-06 107.3743E-09 B220_10 /Hz -2.56(10) 1 24 1 0 1 0 4 0 -75.891430000E-09 34.1756E-09 B400_10 /Hz -0.075(34) 1 25 1 0 1 2 0 0 1.065760970E-03 95.0521E-06 B002_10 /kHz 1.065(95) 1 26 1 0 1 2 2 0 -96.563135657E-09 23.1733E-09 B202_10 /Hz -0.096(23) 1 27 1 0 1 4 0 0 -136.166820448E-09 6.5938E-09 B004_10 /Hz -0.1361(65) 1 28 1 0 1 4 0 2 1.080848664E-09 50.1194E-12 B024_10 /mHz 1.080(50) ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// adding 1 0 -1 0 0 3 dropping 1 0 1 0 4 0 clear advantage but splitting appreciably different ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// 1 0 1 0 0 0 -98.728000825E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.000000000E-36 0 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 -1 0 0 1 133.173599915E-03 1 1 0 -1 0 0 3 1.000000000E-07 1 1 0 -1 1 0 0 1.000000000E-36 0 1 0 1 0 0 2 5.659416972E-03 1 1 0 1 0 2 0 2.030290879E-03 1 1 0 1 0 2 2 -2.059925683E-06 1 1 0 1 0 4 0 1.000000000E-36 0 1 0 1 2 0 0 1.477011480E-03 1 1 0 1 2 2 0 -166.567074024E-09 1 1 0 1 4 0 0 -145.850071901E-09 1 1 0 1 4 0 2 1.045153653E-09 1 Maximum (obs-calc)/err: line 1124 = 4.50693 Lines fitted = 1124 MICROWAVE RMS = 0.060503 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.127976 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 1124: -4.5 604: 4.5 483: 4.4 609: 4.1 812: -3.9 608: 3.9 1125: -3.9 43: -3.9 48: -3.8 951: -3.8 45: -3.8 440: -3.8 606: 3.7 1126: -3.7 827: -3.7 892: 3.6 921: -3.6 726: 3.6 851: -3.6 1122: -3.5 989: 3.5 1120: -3.5 978: -3.5 388: 3.4 854: -3.3 42: -3.3 605: 3.3 406: -3.3 44: -3.2 360: -3.2 344: -3.2 591: -3.2 844: 3.1 607: 3.0 583: -2.9 1010: -2.9 439: -2.8 1095: -2.8 1073: 2.8 849: 2.7 505: -2.7 534: -2.7 1135: -2.7 510: 2.6 936: -2.6 646: -2.6 843: -2.6 332: 2.6 49: -2.6 503: -2.5 27 SINGULAR VALUES USED OUT OF 27, STANDARD DEVIATION = 0.11417730D+01 1124 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 40.689574009E-03 16.6835E-06 RHO1 0.040689(16) RHO2 0.000000000E+00 2 BETA1 33.219363359E+00 20.4016E-03 BETA1 /deg 33.219(20) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.185377897E+03 304.1441E-06 A /MHz 10185.37789(30) 1 4 B 4.157483250E+03 132.9737E-06 B /MHz 4157.48325(13) 1 5 C 3.002762544E+03 121.1868E-06 C /MHz 3002.76254(12) 1 6 DELTA J 816.558470382E-03 90.8208E-06 DELTA J /kHz 0.816558(90) 1 7 DELTA JK 17.805508001E+00 300.3838E-06 DELTA JK /kHz 17.80550(30) 1 8 DELTA K -6.653256852E+00 1.1831E-03 DELTA K /kHz -6.6532(11) 1 9 DDELTA J 266.354027789E-03 29.8422E-06 DDELTA J /kHz 0.266354(29) 1 10 DDELTA K 10.426391295E+00 597.4570E-06 DDELTA K /kHz 10.42639(59) 1 11 PHI J 413.604703239E-06 22.7143E-06 PHI J /Hz 0.000413(22) 1 12 PHI JK 176.738409134E-03 231.6551E-06 PHI JK /Hz 0.17673(23) 1 13 PHI KJ -371.775074673E-03 716.2104E-06 PHI KJ /Hz -0.37177(71) 1 14 PHI K 253.228222600E-03 1.2702E-03 PHI K /Hz 0.2532(12) 1 15 PPHI J 221.586526335E-06 6.3029E-06 PPHI J /Hz 0.0002215(63) 1 16 PPHI JK 92.490056123E-03 204.7336E-06 PPHI JK /Hz 0.09249(20) 1 17 PPHI K 438.156864689E-03 1.4907E-03 PPHI K /Hz 0.4381(14) 1 18 1 0 1 0 0 0 -100.000444574E+00 119.8507E-03 eps_10 /MHz -100.00(11) 1 2 0 1 0 0 0 1.000000000E-36 1 19 1 0-1 0 0 1 260.103498999E-03 10.0845E-03 B010_10 /MHz 0.260(10) 1 20 1 0-1 0 0 3 -116.142693992E-06 10.0927E-06 B030_10 /MHz -0.000116(10) 1 1 0-1 1 0 0 1.000000000E-36 1 21 1 0 1 0 0 2 11.213123385E-03 402.6111E-06 B020_10 /kHz 11.21(40) 1 22 1 0 1 0 2 0 862.030928557E-06 41.8448E-06 B200_10 /kHz 0.862(41) 1 23 1 0 1 0 2 2 -2.754103931E-06 64.8635E-09 B220_10 /Hz -2.754(64) 1 1 0 1 0 4 0 1.000000000E-36 1 24 1 0 1 2 0 0 868.384779019E-06 33.2383E-06 B002_10 /kHz 0.868(33) 1 25 1 0 1 2 2 0 -49.019257439E-09 8.9124E-09 B202_10 /Hz -0.0490(89) 1 26 1 0 1 4 0 0 -123.765935673E-09 3.5102E-09 B004_10 /Hz -0.1237(35) 1 27 1 0 1 4 0 2 1.061051378E-09 49.3668E-12 B024_10 /mHz 1.061(49) ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// adding 1 0 -1 0 0 3 1 0 -1 0 2 1 dropping 1 0 1 0 4 0 and manually combining blends EA blends for Ka=0,1 aR-types ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// 1 0 1 0 0 0 -98.728000825E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.000000000E-36 0 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 -1 0 0 1 133.173599915E-03 1 1 0 -1 0 0 3 1.000000000E-07 1 1 0 -1 0 2 1 1.000000000E-07 1 1 0 -1 1 0 0 1.000000000E-36 0 1 0 1 0 0 2 5.659416972E-03 1 1 0 1 0 2 0 2.030290879E-03 1 1 0 1 0 2 2 -2.059925683E-06 1 1 0 1 0 4 0 1.000000000E-36 0 1 0 1 2 0 0 1.477011480E-03 1 1 0 1 2 2 0 -166.567074024E-09 1 1 0 1 4 0 0 -145.850071901E-09 1 1 0 1 4 0 2 1.045153653E-09 1 1 0 1 2 2 2 1.000000000E-36 0 0 0 0 0 0 0 0.0 0 Maximum (obs-calc)/err: line 1143 = 4.53985 Lines fitted = 1121 MICROWAVE RMS = 0.054406 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.028747 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 1143: 4.5 494: 4.3 949: -4.0 450: -4.0 919: -3.9 370: -3.9 545: -3.9 547: -3.7 1122: -3.7 1123: -3.7 398: 3.6 976: -3.5 849: -3.5 890: 3.5 987: 3.5 725: 3.3 1133: -3.3 811: -3.3 852: -3.2 1126: 3.1 416: -3.1 449: -3.0 602: -3.0 1141: 3.0 1120: -3.0 1118: -3.0 1124: -2.9 934: -2.9 546: -2.9 1008: -2.9 1093: -2.8 864: 2.8 354: -2.7 594: -2.7 1144: 2.7 841: -2.6 521: 2.6 1121: -2.6 645: -2.6 223: -2.6 888: -2.5 287: 2.5 493: 2.4 1071: 2.4 833: -2.4 371: -2.4 516: -2.4 342: 2.4 296: 2.3 855: -2.3 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.10418410D+01 1121 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 41.266486925E-03 61.1705E-06 RHO1 0.041266(61) RHO2 0.000000000E+00 2 BETA1 32.599458151E+00 58.6813E-03 BETA1 /deg 32.599(58) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.185377809E+03 277.6871E-06 A /MHz 10185.37780(27) 1 4 B 4.157483333E+03 122.1317E-06 B /MHz 4157.48333(12) 1 5 C 3.002762668E+03 111.5961E-06 C /MHz 3002.76266(11) 1 6 DELTA J 816.614604946E-03 84.7597E-06 DELTA J /kHz 0.816614(84) 1 7 DELTA JK 17.805326280E+00 275.1474E-06 DELTA JK /kHz 17.80532(27) 1 8 DELTA K -6.653033051E+00 1.0779E-03 DELTA K /kHz -6.6530(10) 1 9 DDELTA J 266.338012900E-03 27.3370E-06 DDELTA J /kHz 0.266338(27) 1 10 DDELTA K 10.426614729E+00 546.4711E-06 DDELTA K /kHz 10.42661(54) 1 11 PHI J 413.846650375E-06 21.5461E-06 PHI J /Hz 0.000413(21) 1 12 PHI JK 176.776967568E-03 215.4391E-06 PHI JK /Hz 0.17677(21) 1 13 PHI KJ -372.004901095E-03 663.1894E-06 PHI KJ /Hz -0.37200(66) 1 14 PHI K 254.124859607E-03 1.1425E-03 PHI K /Hz 0.2541(11) 1 15 PPHI J 218.063541083E-06 5.7469E-06 PPHI J /Hz 0.0002180(57) 1 16 PPHI JK 92.518961073E-03 187.9428E-06 PPHI JK /Hz 0.09251(18) 1 17 PPHI K 438.642135803E-03 1.3846E-03 PPHI K /Hz 0.4386(13) 1 18 1 0 1 0 0 0 -100.847487215E+00 103.2145E-03 eps_10 /MHz -100.84(10) 1 2 0 1 0 0 0 1.000000000E-36 1 19 1 0-1 0 0 1 469.548539868E-03 19.8983E-03 B010_10 /MHz 0.469(19) 1 20 1 0-1 0 0 3 -150.259280225E-06 7.6206E-06 B030_10 /MHz -0.0001502(76) 1 21 1 0-1 0 2 1 -60.294872564E-06 6.0342E-06 B210_10 /MHz -0.0000602(60) 1 1 0-1 1 0 0 1.000000000E-36 1 22 1 0 1 0 0 2 16.927154557E-03 549.6510E-06 B020_10 /kHz 16.92(54) 1 23 1 0 1 0 2 0 505.684911642E-06 49.2882E-06 B200_10 /kHz 0.505(49) 1 24 1 0 1 0 2 2 -3.753249483E-06 104.6907E-09 B220_10 /Hz -3.75(10) 1 1 0 1 0 4 0 1.000000000E-36 1 25 1 0 1 2 0 0 773.010933652E-06 31.4325E-06 B002_10 /kHz 0.773(31) 1 26 1 0 1 2 2 0 -58.308357608E-09 8.4281E-09 B202_10 /Hz -0.0583(84) 1 27 1 0 1 4 0 0 -80.164361961E-09 5.4903E-09 B004_10 /Hz -0.0801(54) 1 28 1 0 1 4 0 2 928.646024800E-12 45.8720E-12 B024_10 /mHz 0.928(45) ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// Final? With additional 313-197 GHz lines ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile ground state A+E -1 1 1 5 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 .040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10185.37796 4157.48360 3002.76242 0.81679 17.8068 -6.6563 0.26643 10.4285 0.000457 0.179 -0.377 0.250 0.000239 0.0937 0.445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -98.728000825E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.000000000E-36 0 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 -1 0 0 1 133.173599915E-03 1 1 0 -1 0 0 3 1.000000000E-07 1 1 0 -1 0 2 1 1.000000000E-07 1 1 0 -1 1 0 0 1.000000000E-36 0 1 0 1 0 0 2 5.659416972E-03 1 1 0 1 0 2 0 2.030290879E-03 1 1 0 1 0 2 2 -2.059925683E-06 1 1 0 1 0 4 0 1.000000000E-36 0 1 0 1 2 0 0 1.477011480E-03 1 1 0 1 2 2 0 -166.567074024E-09 1 1 0 1 4 0 0 -145.850071901E-09 1 1 0 1 4 0 2 1.045153653E-09 1 1 0 1 2 2 2 1.000000000E-36 0 0 0 0 0 0 0 0.0 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Lines fitted = 1220 MICROWAVE RMS = 0.054367 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.033172 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 493: -4.0 1038: -4.0 1001: -3.9 1213: -3.8 615: -3.7 1231: 3.7 1066: -3.6 616: -3.6 964: 3.5 439: 3.5 929: -3.5 1077: 3.5 914: -3.4 1212: -3.4 1233: 3.4 781: 3.3 876: -3.3 1216: 3.3 587: -3.2 1210: -3.1 927: -3.1 492: -3.1 459: -3.1 917: -3.1 1223: -3.0 589: -3.0 318: 3.0 1021: -3.0 647: -3.0 1098: -2.9 1183: -2.9 563: 2.9 617: -2.9 1208: -2.9 537: 2.8 1211: -2.7 387: -2.7 938: 2.7 924: -2.7 1214: -2.7 639: -2.6 906: -2.6 313: 2.6 692: -2.5 535: 2.5 962: -2.5 239: -2.5 102: -2.4 428: 2.4 514: 2.4 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.10452361D+01 1220 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 41.291051159E-03 58.1809E-06 RHO1 0.041291(58) RHO2 0.000000000E+00 2 BETA1 32.576603853E+00 55.5183E-03 BETA1 /deg 32.576(55) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.185377632E+03 270.8888E-06 A /MHz 10185.37763(27) 1 4 B 4.157483407E+03 120.4577E-06 B /MHz 4157.48340(12) 1 5 C 3.002762755E+03 112.0158E-06 C /MHz 3002.76275(11) 1 6 DELTA J 816.734294386E-03 84.6451E-06 DELTA J /kHz 0.816734(84) 1 7 DELTA JK 17.805287707E+00 264.3140E-06 DELTA JK /kHz 17.80528(26) 1 8 DELTA K -6.654592772E+00 1.0463E-03 DELTA K /kHz -6.6545(10) 1 9 DDELTA J 266.339382205E-03 26.8621E-06 DDELTA J /kHz 0.266339(26) 1 10 DDELTA K 10.427059981E+00 490.0666E-06 DDELTA K /kHz 10.42705(49) 1 11 PHI J 452.295371655E-06 21.3337E-06 PHI J /Hz 0.000452(21) 1 12 PHI JK 176.579201301E-03 167.6737E-06 PHI JK /Hz 0.17657(16) 1 13 PHI KJ -371.424699210E-03 513.6825E-06 PHI KJ /Hz -0.37142(51) 1 14 PHI K 251.749680794E-03 1.0649E-03 PHI K /Hz 0.2517(10) 1 15 PPHI J 218.240042317E-06 5.5697E-06 PPHI J /Hz 0.0002182(55) 1 16 PPHI JK 92.664948044E-03 153.0863E-06 PPHI JK /Hz 0.09266(15) 1 17 PPHI K 437.491039507E-03 1.0718E-03 PPHI K /Hz 0.4374(10) 1 18 1 0 1 0 0 0 -100.814911230E+00 98.7822E-03 eps_10 /MHz -100.814(98) 1 2 0 1 0 0 0 1.000000000E-36 1 19 1 0-1 0 0 1 472.209914421E-03 18.7460E-03 B010_10 /MHz 0.472(18) 1 20 1 0-1 0 0 3 -143.405849876E-06 7.4033E-06 B030_10 /MHz -0.0001434(74) 1 21 1 0-1 0 2 1 -61.765313955E-06 5.6413E-06 B210_10 /MHz -0.0000617(56) 1 1 0-1 1 0 0 1.000000000E-36 1 22 1 0 1 0 0 2 16.972750587E-03 521.7734E-06 B020_10 /kHz 16.97(52) 1 23 1 0 1 0 2 0 508.205271438E-06 45.9133E-06 B200_10 /kHz 0.508(45) 1 24 1 0 1 0 2 2 -3.800663140E-06 97.1857E-09 B220_10 /Hz -3.800(97) 1 1 0 1 0 4 0 1.000000000E-36 1 25 1 0 1 2 0 0 780.545722517E-06 29.7319E-06 B002_10 /kHz 0.780(29) 1 26 1 0 1 2 2 0 -60.641775052E-09 7.5251E-09 B202_10 /Hz -0.0606(75) 1 1 0 1 2 2 2 1.000000000E-36 1 27 1 0 1 4 0 0 -76.483567761E-09 4.9241E-09 B004_10 /Hz -0.0764(49) 1 28 1 0 1 4 0 2 853.240929598E-12 36.6657E-12 B024_10 /mHz 0.853(36) DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2069091 0.0020586 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.0867545 0.0018343 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 57.4283272 0.0555140 (B,1) 32.5716728 0.0555140 (C,1) 90.0000000 0.0000000 (A,2) 90.0000000 0.0000000 (B,2) 90.0000000 0.0000000 (C,2) 90.0000000 0.0000000 ALPHAQ1 0.0000000 0.0000000 ALPHAQ2 57.2957795 0.0000000 OMEGA 90.0000000 0.0000000 F-NUMBERS (F1,F2,F') (MHz) 163725.06 97.29 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.4612801 0.0032454 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) 302.4447 0.2963 ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// As above but with some octics - the problem is that there seem to be some technical issues with the use of the octics ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile ground state A+E -1 1 1 5 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 .040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10185.37796 4157.48360 3002.76242 0.81679 17.8068 -6.6563 0.26643 10.4285 0.000457 0.179 -0.377 0.250 0.000239 0.0937 0.445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -98.728000825E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.000000000E-36 0 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 0 0 1 0 8 0 1.000000000E-36 0 ! LJ 0 0 1 0 6 2 1.000000000E-36 1 ! LJJK 0 0 1 0 4 4 1.000000000E-36 1 ! LJK 0 0 1 0 2 6 1.000000000E-36 1 ! LKKJ 0 0 1 0 0 8 1.000000000E-36 0 ! LK 1 0 -1 0 0 1 133.173599915E-03 1 1 0 -1 0 0 3 1.000000000E-07 1 1 0 -1 0 2 1 1.000000000E-07 1 1 0 -1 1 0 0 1.000000000E-36 0 1 0 1 0 0 2 5.659416972E-03 1 1 0 1 0 2 0 2.030290879E-03 1 1 0 1 0 2 2 -2.059925683E-06 1 1 0 1 0 4 0 1.000000000E-36 0 1 0 1 2 0 0 1.477011480E-03 1 1 0 1 2 2 0 -166.567074024E-09 1 1 0 1 4 0 0 -145.850071901E-09 1 1 0 1 4 0 2 1.045153653E-09 1 1 0 1 2 2 2 1.000000000E-36 0 1 0 0 0 4 4 0.0 1 0 0 0 0 0 0 0.0 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 1218 = 5.18564 Lines fitted = 1222 MICROWAVE RMS = 0.053604 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.017786 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 1218: 5.2 1040: -4.1 495: -4.0 1003: -3.9 1068: -3.7 931: -3.7 1215: -3.7 966: 3.7 929: -3.5 878: -3.4 926: -3.4 441: 3.4 783: 3.4 1079: 3.3 1212: -3.3 461: -3.3 411: -3.2 1214: -3.2 494: -3.1 940: 3.0 617: -3.0 311: -3.0 313: 3.0 927: -3.0 1100: -3.0 649: -2.9 589: -2.9 318: 2.9 1185: -2.9 1023: -2.9 618: -2.8 916: -2.8 387: -2.8 1213: -2.7 1225: -2.7 1210: -2.7 909: 2.6 641: -2.6 239: -2.6 591: -2.6 694: -2.5 565: 2.5 919: -2.5 1233: 2.5 102: -2.5 1235: 2.4 976: 2.4 371: 2.4 415: 2.4 324: 2.4 31 SINGULAR VALUES USED OUT OF 31, STANDARD DEVIATION = 0.10309467D+01 1222 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 41.246875464E-03 57.8934E-06 RHO1 0.041246(57) RHO2 0.000000000E+00 2 BETA1 32.611680526E+00 54.9029E-03 BETA1 /deg 32.611(54) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.185377513E+03 296.0862E-06 A /MHz 10185.37751(29) 1 4 B 4.157483478E+03 122.5809E-06 B /MHz 4157.48347(12) 1 5 C 3.002762743E+03 113.1237E-06 C /MHz 3002.76274(11) 1 6 DELTA J 816.704502898E-03 84.3886E-06 DELTA J /kHz 0.816704(84) 1 7 DELTA JK 17.805567601E+00 613.9268E-06 DELTA JK /kHz 17.80556(61) 1 8 DELTA K -6.655400806E+00 1.0930E-03 DELTA K /kHz -6.6554(10) 1 9 DDELTA J 266.358729868E-03 26.6223E-06 DDELTA J /kHz 0.266358(26) 1 10 DDELTA K 10.425739977E+00 555.2078E-06 DDELTA K /kHz 10.42573(55) 1 11 PHI J 427.505532548E-06 20.4095E-06 PHI J /Hz 0.000427(20) 1 12 PHI JK 177.648601046E-03 342.3058E-06 PHI JK /Hz 0.17764(34) 1 13 PHI KJ -375.251652417E-03 1.2298E-03 PHI KJ /Hz -0.3752(12) 1 14 PHI K 254.835160200E-03 1.2640E-03 PHI K /Hz 0.2548(12) 1 15 PPHI J 220.577130634E-06 5.5164E-06 PPHI J /Hz 0.0002205(55) 1 16 PPHI JK 92.254013450E-03 175.9276E-06 PPHI JK /Hz 0.09225(17) 1 17 PPHI K 436.265682416E-03 1.0769E-03 PPHI K /Hz 0.4362(10) 1 18 1 0 1 0 0 0 -100.811012229E+00 97.9198E-03 eps_10 /MHz -100.811(97) 1 2 0 1 0 0 0 1.000000000E-36 1 0 0 1 0 0 8 1.000000000E-36 1 19 0 0 1 0 2 6 -610.176102902E-15 234.3472E-15 LJJK /mHz -0.00061(23) 1 20 0 0 1 0 4 4 956.463848952E-15 290.6675E-15 LJK /mHz 0.00095(29) 1 21 0 0 1 0 6 2 -309.847617657E-15 60.9255E-15 LKKJ /mHz -0.000309(60) 1 0 0 1 0 8 0 1.000000000E-36 1 22 1 0-1 0 0 1 461.041269350E-03 18.5628E-03 B010_10 /MHz 0.461(18) 1 23 1 0-1 0 0 3 -143.414273484E-06 7.3046E-06 B030_10 /MHz -0.0001434(73) 1 24 1 0-1 0 2 1 -57.934792993E-06 5.6089E-06 B210_10 /MHz -0.0000579(56) 1 1 0-1 1 0 0 1.000000000E-36 1 25 1 0 1 0 0 2 16.736608817E-03 515.9881E-06 B020_10 /kHz 16.73(51) 1 26 1 0 1 0 2 0 533.306152038E-06 45.9379E-06 B200_10 /kHz 0.533(45) 1 27 1 0 1 0 2 2 -3.744068976E-06 95.7910E-09 B220_10 /Hz -3.744(95) 1 1 0 1 0 4 0 1.000000000E-36 1 28 1 0 1 2 0 0 788.599170654E-06 29.5615E-06 B002_10 /kHz 0.788(29) 1 29 1 0 1 2 2 0 -62.920632883E-09 7.4337E-09 B202_10 /Hz -0.0629(74) 1 1 0 1 2 2 2 1.000000000E-36 1 30 1 0 1 4 0 0 -79.917739315E-09 4.9075E-09 B004_10 /Hz -0.0799(49) 1 31 1 0 1 4 0 2 850.328996828E-12 36.1983E-12 B024_10 /mHz 0.850(36) ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// Scappini lines changed to uncertainty of 0.03 and four E-substate lines excluded ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// pyruvonitrile ground state A+E -1 1 1 5 0 1 2.461 2.443 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 .040462 1 33.213 1 0. 0 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 1 .00000000 0 0.0000 0 0.0000 0 ! N1,RHO1,IVRHO1,BETA1,IVBET1,ALPHA1,IVALP1 0 65 1000. 340000. 0.3 10185.37796 4157.48360 3002.76242 0.81679 17.8068 -6.6563 0.26643 10.4285 0.000457 0.179 -0.377 0.250 0.000239 0.0937 0.445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 -98.728000825E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.000000000E-36 0 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 -1 0 0 1 133.173599915E-03 1 1 0 -1 0 0 3 1.000000000E-07 1 1 0 -1 0 2 1 1.000000000E-07 1 1 0 -1 1 0 0 1.000000000E-36 0 1 0 1 0 0 2 5.659416972E-03 1 1 0 1 0 2 0 2.030290879E-03 1 1 0 1 0 2 2 -2.059925683E-06 1 1 0 1 0 4 0 1.000000000E-36 0 1 0 1 2 0 0 1.477011480E-03 1 1 0 1 2 2 0 -166.567074024E-09 1 1 0 1 4 0 0 -145.850071901E-09 1 1 0 1 4 0 2 1.045153653E-09 1 1 0 1 2 2 2 1.000000000E-36 0 0 0 0 0 0 0 0.0 0 0 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) 1 0 8 8 ! IS1,IS2,ISP1,ISP2 (symmetry blocks) -1 0 0 0 Maximum (obs-calc)/err: line 493 = 4.00772 Lines fitted = 1216 MICROWAVE RMS = 0.052767 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.029462 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 493: -4.0 1038: -4.0 1001: -4.0 1213: -3.9 615: -3.7 1231: 3.7 616: -3.6 1066: -3.6 439: 3.5 929: -3.5 964: 3.5 1077: 3.5 914: -3.4 1212: -3.4 1233: 3.4 876: -3.3 781: 3.3 1216: 3.3 587: -3.2 927: -3.1 1210: -3.1 459: -3.1 492: -3.1 917: -3.1 589: -3.0 1098: -3.0 1223: -3.0 1021: -3.0 318: 3.0 1183: -2.9 563: 2.9 617: -2.9 1208: -2.9 537: 2.8 1211: -2.8 387: -2.7 938: 2.7 924: -2.7 1214: -2.6 692: -2.5 313: 2.5 906: -2.5 962: -2.5 239: -2.5 535: 2.4 102: -2.4 428: 2.4 514: 2.4 926: 2.4 1114: -2.4 28 SINGULAR VALUES USED OUT OF 28, STANDARD DEVIATION = 0.10415227D+01 1216 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 41.280969420E-03 57.9498E-06 RHO1 0.041280(57) RHO2 0.000000000E+00 2 BETA1 32.583102288E+00 55.3145E-03 BETA1 /deg 32.583(55) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 10.185377747E+03 268.8251E-06 A /MHz 10185.37774(26) 1 4 B 4.157483416E+03 118.6304E-06 B /MHz 4157.48341(11) 1 5 C 3.002762757E+03 110.5657E-06 C /MHz 3002.76275(11) 1 6 DELTA J 816.733792144E-03 84.0692E-06 DELTA J /kHz 0.816733(84) 1 7 DELTA JK 17.805324518E+00 263.3162E-06 DELTA JK /kHz 17.80532(26) 1 8 DELTA K -6.654313825E+00 1.0406E-03 DELTA K /kHz -6.6543(10) 1 9 DDELTA J 266.340502677E-03 26.2005E-06 DDELTA J /kHz 0.266340(26) 1 10 DDELTA K 10.427007305E+00 488.1234E-06 DDELTA K /kHz 10.42700(48) 1 11 PHI J 451.911937904E-06 21.2101E-06 PHI J /Hz 0.000451(21) 1 12 PHI JK 176.584574494E-03 167.0351E-06 PHI JK /Hz 0.17658(16) 1 13 PHI KJ -371.414039205E-03 511.7579E-06 PHI KJ /Hz -0.37141(51) 1 14 PHI K 251.983604939E-03 1.0598E-03 PHI K /Hz 0.2519(10) 1 15 PPHI J 218.397902384E-06 5.4641E-06 PPHI J /Hz 0.0002183(54) 1 16 PPHI JK 92.651056607E-03 152.4769E-06 PPHI JK /Hz 0.09265(15) 1 17 PPHI K 437.483009642E-03 1.0677E-03 PPHI K /Hz 0.4374(10) 1 18 1 0 1 0 0 0 -100.792642819E+00 98.4405E-03 eps_10 /MHz -100.792(98) 1 2 0 1 0 0 0 1.000000000E-36 1 19 1 0-1 0 0 1 469.486673938E-03 18.6731E-03 B010_10 /MHz 0.469(18) 1 20 1 0-1 0 0 3 -143.059261551E-06 7.3718E-06 B030_10 /MHz -0.0001430(73) 1 21 1 0-1 0 2 1 -61.128001485E-06 5.6199E-06 B210_10 /MHz -0.0000611(56) 1 1 0-1 1 0 0 1.000000000E-36 1 22 1 0 1 0 0 2 16.873052853E-03 519.5447E-06 B020_10 /kHz 16.87(51) 1 23 1 0 1 0 2 0 517.921436966E-06 45.7474E-06 B200_10 /kHz 0.517(45) 1 24 1 0 1 0 2 2 -3.780956365E-06 96.7284E-09 B220_10 /Hz -3.780(96) 1 1 0 1 0 4 0 1.000000000E-36 1 25 1 0 1 2 0 0 788.669307145E-06 29.5624E-06 B002_10 /kHz 0.788(29) 1 26 1 0 1 2 2 0 -61.910330285E-09 7.4735E-09 B202_10 /Hz -0.0619(74) 1 1 0 1 2 2 2 1.000000000E-36 1 27 1 0 1 4 0 0 -77.421847963E-09 4.9046E-09 B004_10 /Hz -0.0774(49) 1 28 1 0 1 4 0 2 855.221137951E-12 36.4965E-12 B024_10 /mHz 0.855(36) DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2064629 0.0020507 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.0863543 0.0018273 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 57.4348247 0.0552986 (B,1) 32.5651753 0.0552986 (C,1) 90.0000000 0.0000000 (A,2) 90.0000000 0.0000000 (B,2) 90.0000000 0.0000000 (C,2) 90.0000000 0.0000000 ALPHAQ1 0.0000000 0.0000000 ALPHAQ2 57.2957795 0.0000000 OMEGA 90.0000000 0.0000000 F-NUMBERS (F1,F2,F') (MHz) 163746.28 96.95 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.4619881 0.0032338 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) 302.3779 0.2953 ////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////////////////////////////////////////////////////////