pyruvic acid v_24=1 (01) A+E -1 1 1 5 0 1 2.27 0.0 0.0 298. ! ISCD,NC,NIV,NIT,IFPR,NUNC,DIP1,DIP2,DIP3,TEMP,KVQ 3 .030000 1 35.684 1 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 75 150000. 340000. 0.3 5533.73236 3570.87735 2207.2204 0.670793 -0.701793 1.432943 0.258077 0.552416 0.00001 0.000 0.000 0.0 0.00000901 0.000 0.002815 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 0 0 0 744.977552968E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -2.577442885E+00 1 1 0 -1 0 0 1 456.246264444E-03 1 1 0 -1 1 0 0 567.728297574E-03 1 1 0 1 0 0 2 -5.873034893E-03 1 1 0 1 0 0 4 0.000000000E+00 0 1 0 1 0 2 0 -20.731157979E-03 1 1 0 1 0 2 2 4.545198638E-06 1 1 0 1 0 4 0 2.407517524E-06 1 1 0 1 2 0 0 -18.846843577E-03 1 1 0 1 2 0 2 2.893718362E-06 1 1 0 1 2 2 0 2.134360113E-06 1 1 0 1 4 0 0 1.060651512E-06 1 1 0 1 4 0 2 -376.912898566E-12 1 2 0 1 0 0 2 0.000000000E-00 0 2 0 1 0 2 0 1.037173582E-03 1 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 9 5 9 4 30277.180000 0.0 0.100000 ! IS1,IS2,JQ,NQ,J,NN,FREQ,BLE,ER 0 0 10 5 10 4 34763.150000 0.0 0.100000 0 0 11 7 11 6 33333.570000 0.0 0.100000 0 0 12 7 12 6 38015.370000 0.0 0.100000 0 0 12 9 12 8 30637.010000 0.0 0.100000 0 0 13 9 13 8 36116.700000 0.0 0.100000 0 0 14 11 14 10 32640.560000 0.0 0.100000 0 0 15 11 15 10 38620.190000 0.0 0.100000 0 0 16 13 16 12 34282.820000 0.0 0.100000 0 0 23 23 23 22 9923.730000 0.0 0.100000 0 0 24 23 24 22 17394.570000 0.0 0.100000 0 0 25 25 25 24 9161.030000 0.0 0.100000 0 0 26 25 26 24 16442.470000 0.0 0.100000 0 0 28 27 28 26 15383.150000 0.0 0.100000 0 0 30 29 30 28 14252.870000 0.0 0.100000 0 0 32 31 32 30 13085.420000 0.0 0.100000 0 0 36 35 36 34 10756.330000 0.0 0.100000 0 0 38 37 38 36 9642.210000 0.0 0.100000 0 0 39 37 39 36 17553.660000 0.0 0.100000 0 0 43 9 43 8 166023.520570 0.0 0.050000 0 0 52 11 52 10 199490.096400 0.0 0.050000 0 0 54 14 54 11 203122.892220 0.0 0.050000 0 0 43 11 43 10 161137.698910 0.0 0.050000 0 0 46 11 46 10 173929.997440 0.0 0.050000 0 0 45 11 45 10 169666.819860 0.0 0.050000 0 0 47 16 47 13 168291.626210 0.0 0.050000 0 0 47 13 47 12 173273.036470 0.0 0.050000 0 0 56 18 56 15 201753.848800 0.0 0.050000 0 0 47 18 47 15 163236.986430 0.0 0.050000 0 0 55 15 55 14 202459.123550 0.0 0.050000 0 0 54 15 54 14 198193.024250 0.0 0.050000 0 0 48 17 48 16 167525.360540 0.0 0.050000 0 0 59 17 59 16 214561.378910 0.0 0.050000 0 0 49 20 49 17 166701.917250 0.0 0.050000 0 0 58 20 58 17 205282.322380 0.0 0.050000 0 0 59 20 59 17 209557.880720 0.0 0.050000 0 0 60 20 60 17 213831.959440 0.0 0.050000 0 0 56 19 56 18 196725.157840 0.0 0.050000 0 0 56 22 56 19 191629.504160 0.0 0.050000 0 0 52 22 52 19 174435.354770 0.0 0.050000 0 0 50 22 50 19 165816.978660 0.0 0.050000 0 0 58 21 58 20 200209.027460 0.0 0.050000 0 0 54 28 54 25 167113.079550 0.0 0.050000 0 0 53 27 53 26 162742.048190 0.0 0.050000 0 0 55 30 55 27 165955.652330 0.0 0.050000 0 0 57 30 57 27 174722.428440 0.0 0.050000 0 0 58 34 58 31 167823.349100 0.0 0.050000 0 0 4 1 3 1 19950.100000 0.0 0.100000 0 0 5 1 4 1 24267.030000 0.0 0.100000 0 0 6 1 5 1 28639.550000 0.0 0.100000 0 0 7 1 6 1 33039.070000 0.0 0.100000 0 0 8 1 7 1 37448.360000 0.0 0.100000 0 0 36 1 35 1 161020.441130 0.0 0.050000 0 0 38 1 37 1 169844.221240 0.0 0.050000 0 0 39 1 38 1 174255.888050 0.0 0.050000 0 0 43 1 42 1 191901.041670 0.0 0.050000 0 0 44 1 43 1 196311.953360 0.0 0.050000 0 0 45 1 44 1 200722.677770 0.0 0.050000 0 0 46 1 45 1 205133.218400 0.0 0.050000 0 0 47 1 46 1 209543.599200 0.0 0.050000 0 0 48 1 47 1 213953.798420 0.0 0.050000 0 0 49 1 48 1 218363.824310 0.0 0.050000 0 0 51 1 50 1 227183.388070 0.0 0.050000 0 0 52 1 51 1 231592.805930 0.0 0.050000 0 0 53 1 52 1 236002.064950 0.0 0.050000 0 0 54 1 53 1 240411.121520 0.0 0.050000 0 0 64 1 63 1 284490.056560 0.0 0.050000 0 0 65 1 64 1 288896.706570 0.0 0.050000 0 0 70 1 69 1 310926.136000 0.0 0.050000 0 0 4 2 3 2 19646.640000 0.0 0.100000 0 0 4 3 3 3 24420.950000 0.0 0.100000 0 0 5 3 4 3 29096.300000 0.0 0.100000 0 0 5 2 4 2 24155.530000 0.0 0.100000 0 0 6 2 5 2 28603.630000 0.0 0.100000 0 0 7 2 6 2 33028.510000 0.0 0.100000 0 0 7 3 6 3 37503.840000 0.0 0.100000 0 0 8 2 7 2 37445.470000 0.0 0.100000 0 0 35 3 34 3 160862.632070 0.0 0.050000 0 0 37 3 36 3 169686.212310 0.0 0.050000 0 0 37 2 36 2 165432.426090 0.0 0.050000 0 0 38 3 37 3 174097.806760 0.0 0.050000 0 0 42 3 41 3 191742.592970 0.0 0.050000 0 0 43 3 42 3 196153.382080 0.0 0.050000 0 0 44 3 43 3 200564.037640 0.0 0.050000 0 0 45 3 44 3 204974.478330 0.0 0.050000 0 0 46 3 45 3 209384.711390 0.0 0.050000 0 0 47 3 46 3 213794.873750 0.0 0.050000 0 0 48 3 47 3 218204.819060 0.0 0.050000 0 0 50 3 49 3 227024.071860 0.0 0.050000 0 0 51 3 50 3 231433.529220 0.0 0.050000 0 0 52 3 51 3 235842.668940 0.0 0.050000 0 0 53 3 52 3 240251.669230 0.0 0.050000 0 0 63 3 62 3 284329.673110 0.0 0.050000 0 0 4 5 3 5 25836.040000 0.0 0.100000 0 0 5 5 4 5 32206.360000 0.0 0.100000 0 0 34 5 33 5 160707.500200 0.0 0.050000 0 0 36 5 35 5 169530.557500 0.0 0.050000 0 0 37 5 36 5 173941.878220 0.0 0.050000 0 0 42 5 41 5 195996.464430 0.0 0.050000 0 0 43 5 42 5 200406.906870 0.0 0.050000 0 0 44 5 43 5 204817.238540 0.0 0.050000 0 0 45 5 44 5 209227.401010 0.0 0.050000 0 0 46 5 45 5 213637.291890 0.0 0.050000 0 0 47 5 46 5 218047.128970 0.0 0.050000 0 0 49 5 48 5 226866.167580 0.0 0.050000 0 0 50 5 49 5 231275.394490 0.0 0.050000 0 0 51 5 50 5 235684.459270 0.0 0.050000 0 0 52 5 51 5 240093.301580 0.0 0.050000 0 0 62 5 61 5 284170.005200 0.0 0.050000 0 0 63 5 62 5 288576.399870 0.0 0.050000 0 0 6 6 5 6 35310.680000 0.0 0.100000 0 0 33 7 32 7 160557.984520 0.0 0.050000 0 0 35 7 34 7 169379.712720 0.0 0.050000 0 0 36 7 35 7 173790.409270 0.0 0.050000 0 0 40 7 39 7 191432.598040 0.0 0.050000 0 0 41 7 40 7 195842.851900 0.0 0.050000 0 0 42 7 41 7 200252.966710 0.0 0.050000 0 0 43 7 42 7 204662.947340 0.0 0.050000 0 0 44 7 43 7 209072.756850 0.0 0.050000 0 0 45 7 44 7 213482.449310 0.0 0.050000 0 0 46 7 45 7 217891.960050 0.0 0.050000 0 0 48 7 47 7 226710.486660 0.0 0.050000 0 0 49 7 48 7 231119.471090 0.0 0.050000 0 0 50 7 49 7 235528.282160 0.0 0.050000 0 0 51 7 50 7 239936.801690 0.0 0.050000 0 0 61 7 60 7 284011.710440 0.0 0.050000 0 0 62 7 61 7 288417.997330 0.0 0.050000 0 0 67 7 66 7 310445.460050 0.0 0.050000 0 0 68 6 67 6 310604.666520 0.0 0.050000 0 0 32 9 31 9 160419.326180 0.0 0.050000 0 0 34 9 33 9 169238.025590 0.0 0.050000 0 0 35 9 34 9 173647.517600 0.0 0.050000 0 0 39 9 38 9 191285.641350 0.0 0.050000 0 0 40 9 39 9 195695.097980 0.0 0.050000 0 0 41 9 40 9 200104.507980 0.0 0.050000 0 0 42 9 41 9 204513.798070 0.0 0.050000 0 0 43 9 42 9 208922.995550 0.0 0.050000 0 0 44 9 43 9 213332.197550 0.0 0.050000 0 0 45 9 44 9 217741.094450 0.0 0.050000 0 0 47 9 46 9 226558.630800 0.0 0.050000 0 0 48 9 47 9 230967.204320 0.0 0.050000 0 0 49 9 48 9 235375.652730 0.0 0.050000 0 0 50 9 49 9 239783.801650 0.0 0.050000 0 0 60 9 59 9 283855.673270 0.0 0.050000 0 0 66 9 65 9 310288.007950 0.0 0.050000 0 0 31 11 30 11 160300.703370 0.0 0.050000 0 0 33 11 32 11 169112.703050 0.0 0.050000 0 0 34 11 33 11 173519.446600 0.0 0.050000 0 0 38 11 37 11 191149.303590 0.0 0.050000 0 0 39 11 38 11 195557.195150 0.0 0.050000 0 0 40 11 39 11 199965.157150 0.0 0.050000 0 0 41 11 40 11 204373.161910 0.0 0.050000 0 0 42 11 41 11 208781.208370 0.0 0.050000 0 0 43 11 42 11 213189.204970 0.0 0.050000 0 0 44 11 43 11 217597.213350 0.0 0.050000 0 0 46 11 45 11 226413.022830 0.0 0.050000 0 0 48 11 47 11 235228.401830 0.0 0.050000 0 0 49 11 48 11 239635.994910 0.0 0.050000 0 0 65 11 64 11 310133.103070 0.0 0.050000 0 0 30 13 29 13 160219.006190 0.0 0.050000 0 0 32 13 31 13 169016.546650 0.0 0.050000 0 0 33 13 32 13 173417.533030 0.0 0.050000 0 0 37 13 36 13 191030.577230 0.0 0.050000 0 0 39 13 38 13 199840.755960 0.0 0.050000 0 0 40 13 39 13 204246.332330 0.0 0.050000 0 0 41 13 40 13 208652.145800 0.0 0.050000 0 0 42 13 41 13 213058.220830 0.0 0.050000 0 0 43 13 42 13 217464.331020 0.0 0.050000 0 0 45 13 44 13 226276.946060 0.0 0.050000 0 0 46 13 45 13 230683.320350 0.0 0.050000 0 0 47 12 46 12 230820.775040 0.0 0.050000 0 0 47 13 46 13 235089.735290 0.0 0.050000 0 0 48 13 47 13 239496.063180 0.0 0.050000 0 0 58 13 57 13 283554.656230 0.0 0.050000 0 0 59 13 58 13 287959.731920 0.0 0.050000 0 0 59 12 58 12 283702.712970 0.0 0.050000 0 0 64 13 63 13 309981.943370 0.0 0.050000 0 0 29 15 28 15 160207.884070 0.5 0.050000 0 0 29 16 28 16 160207.884070 -0.5 0.050000 0 0 31 15 30 15 168973.440090 0.0 0.050000 0 0 32 15 31 15 173361.986510 0.0 0.050000 0 0 36 15 35 15 190941.599720 0.0 0.050000 0 0 37 15 36 15 195340.557170 0.0 0.050000 0 0 38 15 37 15 199740.651450 0.0 0.050000 0 0 39 15 38 15 204141.652360 0.0 0.050000 0 0 40 15 39 15 208543.386680 0.0 0.050000 0 0 41 15 40 15 212945.704460 0.0 0.050000 0 0 42 15 41 15 217348.705720 0.0 0.050000 0 0 45 15 44 15 230559.553280 0.0 0.050000 0 0 47 15 46 15 239368.058510 0.0 0.050000 0 0 57 15 56 15 283413.163730 0.0 0.050000 0 0 63 15 62 15 309835.712150 0.0 0.050000 0 0 28 17 27 17 160350.037280 0.0 0.050000 0 0 30 17 29 17 169032.648340 0.0 0.050000 0 0 31 17 30 17 173393.585060 0.0 0.050000 0 0 35 17 34 17 190902.763940 0.0 0.050000 0 0 36 17 35 17 195290.283230 0.0 0.050000 0 0 37 17 36 17 199680.524760 0.0 0.050000 0 0 38 17 37 17 204072.899620 0.0 0.050000 0 0 39 17 38 17 208467.122670 0.0 0.050000 0 0 40 17 39 17 212862.839150 0.0 0.050000 0 0 41 17 40 17 217259.843540 0.0 0.050000 0 0 43 17 42 17 226056.846880 0.0 0.050000 0 0 44 17 43 17 230456.626910 0.0 0.050000 0 0 44 16 43 16 226155.516170 0.0 0.050000 0 0 45 17 44 17 234856.874730 0.0 0.050000 0 0 46 16 45 16 234963.684490 0.0 0.050000 0 0 56 17 55 17 283280.959900 0.0 0.050000 0 0 57 17 56 17 287683.722990 0.0 0.050000 0 0 58 16 57 16 287817.292540 0.0 0.050000 0 0 62 17 61 17 309696.414000 0.0 0.050000 0 0 27 19 26 19 161027.381640 0.0 0.050000 0 0 28 18 27 18 160334.186000 0.0 0.050000 0 0 29 19 28 19 169338.811780 0.0 0.050000 0 0 31 18 30 18 173392.805450 0.0 0.050000 0 0 34 19 33 19 190953.238050 0.5 0.050000 0 0 34 20 33 20 190953.238050 -0.5 0.050000 0 0 35 19 34 19 195317.590600 0.5 0.050000 0 0 35 20 34 20 195317.590600 -0.5 0.050000 0 0 36 19 35 19 199688.277530 0.5 0.050000 0 0 36 20 35 20 199688.277530 -0.5 0.050000 0 0 37 19 36 19 204064.192890 0.0 0.050000 0 0 38 19 37 19 208444.162550 0.0 0.050000 0 0 39 19 38 19 212827.634870 0.0 0.050000 0 0 40 19 39 19 217213.919400 0.0 0.050000 0 0 43 19 42 19 230385.707100 0.0 0.050000 0 0 45 19 44 19 239174.559100 0.0 0.050000 0 0 61 19 60 19 309566.397340 0.0 0.050000 0 0 27 21 26 21 167355.529230 0.0 0.050000 0 0 27 20 26 20 160640.394160 0.0 0.050000 0 0 29 21 28 21 174507.834470 0.0 0.050000 0 0 29 20 28 20 169273.855120 0.0 0.050000 0 0 30 20 29 20 173587.143720 0.0 0.050000 0 0 33 21 32 21 191182.579360 0.0 0.050000 0 0 34 21 33 21 195491.526880 0.0 0.050000 0 0 35 21 34 21 199819.512220 0.0 0.050000 0 0 36 21 35 21 204160.977800 0.0 0.050000 0 0 37 21 36 21 208512.529860 0.5 0.050000 0 0 37 22 36 22 208512.529860 -0.5 0.050000 0 0 38 21 37 21 212872.341920 0.5 0.050000 0 0 38 22 37 22 212872.341920 -0.5 0.050000 0 0 39 21 38 21 217238.472150 0.0 0.050000 0 0 41 21 40 21 225985.663240 0.0 0.050000 0 0 42 21 41 21 230365.046110 0.0 0.050000 0 0 42 20 41 20 225993.336640 0.0 0.050000 0 0 43 21 42 21 234747.461000 0.0 0.050000 0 0 44 20 43 20 234779.489840 0.0 0.050000 0 0 44 21 43 21 239132.376440 0.0 0.050000 0 0 54 21 53 21 283061.461710 0.0 0.050000 0 0 60 21 59 21 309449.230890 0.0 0.050000 0 0 26 22 25 22 160211.867100 0.0 0.050000 0 0 28 22 27 22 169573.848200 0.0 0.050000 0 0 29 22 28 22 173964.798740 0.0 0.050000 0 0 32 23 31 23 191950.713220 0.0 0.050000 0 0 33 22 32 22 191167.986750 0.0 0.050000 0 0 33 23 32 23 196033.341710 0.0 0.050000 0 0 34 22 33 22 195486.120220 0.0 0.050000 0 0 34 23 33 23 200220.867450 0.0 0.050000 0 0 35 23 34 23 204468.453260 0.0 0.050000 0 0 35 22 34 22 199817.547260 0.0 0.050000 0 0 36 23 35 23 208752.973810 0.0 0.050000 0 0 36 22 35 22 204160.258800 0.0 0.050000 0 0 37 23 36 23 213060.999090 0.0 0.050000 0 0 38 23 37 23 217385.677650 0.0 0.050000 0 0 40 23 39 23 226070.544130 0.5 0.050000 0 0 40 24 39 24 226070.544130 -0.5 0.050000 0 0 42 23 41 23 234787.671950 0.0 0.050000 0 0 43 23 42 23 239154.970320 0.0 0.050000 0 0 53 23 52 23 282987.452730 0.0 0.050000 0 0 54 23 53 23 287379.367080 0.0 0.050000 0 0 26 24 25 24 162345.126450 0.0 0.050000 0 0 28 24 27 24 173401.087720 0.0 0.050000 0 0 32 24 31 24 191618.975400 0.0 0.050000 0 0 33 24 32 24 195893.015590 0.0 0.050000 0 0 34 24 33 24 200164.014270 0.0 0.050000 0 0 36 24 35 24 208744.253790 0.0 0.050000 0 0 38 24 37 24 217384.467160 0.0 0.050000 0 0 30 25 29 25 192410.611600 0.0 0.050000 0 0 31 25 30 25 195267.832240 0.0 0.050000 0 0 32 25 31 25 198260.400670 0.0 0.050000 0 0 33 25 32 25 201669.107110 0.0 0.050000 0 0 34 25 33 25 205437.753410 0.0 0.050000 0 0 35 25 34 25 209437.101100 0.0 0.050000 0 0 36 25 35 25 213570.117580 0.0 0.050000 0 0 37 25 36 25 217779.803210 0.0 0.050000 0 0 40 25 39 25 230627.815820 0.0 0.050000 0 0 41 25 40 25 234949.633260 0.0 0.050000 0 0 52 25 51 25 282951.222890 0.0 0.050000 0 0 53 25 52 25 287335.136870 0.0 0.050000 0 0 26 26 25 26 162305.171370 0.0 0.050000 0 0 27 26 26 26 168941.158400 0.0 0.050000 0 0 32 26 31 26 196234.184580 0.0 0.050000 0 0 33 26 32 26 200668.306570 0.0 0.050000 0 0 34 26 33 26 204978.849580 0.0 0.050000 0 0 35 26 34 26 209237.867510 0.0 0.050000 0 0 36 26 35 26 213487.282600 0.0 0.050000 0 0 37 26 36 26 217746.620450 0.0 0.050000 0 0 39 26 38 26 226316.622830 0.0 0.050000 0 0 40 26 39 26 230626.015000 0.0 0.050000 0 0 41 26 40 26 234948.940980 0.0 0.050000 0 0 27 27 26 27 173310.381620 0.0 0.050000 0 0 29 27 28 27 190620.693130 0.0 0.050000 0 0 31 27 30 27 202837.478330 0.0 0.050000 0 0 33 27 32 27 209352.500390 0.0 0.050000 0 0 38 27 37 27 226951.293080 0.0 0.050000 0 0 39 27 38 27 231117.342040 0.0 0.050000 0 0 40 27 39 27 235341.037290 0.0 0.050000 0 0 41 27 40 27 239601.764190 0.0 0.050000 0 0 51 27 50 27 282970.565790 0.0 0.050000 0 0 52 27 51 27 287341.346040 0.0 0.050000 0 0 26 28 25 28 161136.087540 0.0 0.050000 0 0 31 28 30 28 194175.000430 0.0 0.050000 0 0 32 28 31 28 199734.949490 0.0 0.050000 0 0 33 28 32 28 204840.544190 0.0 0.050000 0 0 35 28 34 28 214041.052790 0.0 0.050000 0 0 36 28 35 28 218357.869370 0.0 0.050000 0 0 39 28 38 28 231068.877190 0.0 0.050000 0 0 41 28 40 28 239594.347630 0.0 0.050000 0 0 57 28 56 28 309232.113400 0.0 0.0 0 0 26 29 25 29 161512.900280 0.0 0.050000 0 0 27 29 26 29 169001.873690 0.0 0.050000 0 0 30 29 29 29 194810.749260 0.0 0.050000 0 0 31 29 30 29 203520.486960 0.0 0.050000 0 0 36 29 35 29 226143.232510 0.0 0.050000 0 0 37 29 36 29 229136.271610 0.0 0.050000 0 0 38 29 37 29 232585.670030 0.0 0.050000 0 0 39 29 38 29 236372.356460 0.0 0.050000 0 0 40 29 39 29 240366.609220 0.0 0.050000 0 0 50 29 49 29 283073.788860 0.0 0.050000 0 0 51 29 50 29 287423.222490 0.0 0.050000 0 0 56 29 55 29 309238.313600 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193824.014620 0.0 0.050000 1 0 32 33 31 33 201817.803700 0.0 0.050000 1 0 35 33 34 33 229015.087770 0.0 0.050000 1 0 36 33 35 33 237372.876030 0.0 0.050000 1 0 48 33 47 33 283810.256470 0.0 0.050000 1 0 54 33 53 33 309523.867220 0.5 0.050000 1 0 54 34 53 34 309523.867220 -0.5 0.050000 1 0 31 34 30 34 191867.334300 0.0 0.050000 1 0 34 34 33 34 213062.832610 0.0 0.050000 1 0 36 34 35 34 226732.794000 0.0 0.050000 1 0 37 34 36 34 233153.007620 0.0 0.050000 1 0 38 34 37 34 239124.816320 0.0 0.050000 1 0 48 34 47 34 283801.168030 0.0 0.050000 1 0 31 35 30 35 191806.286320 0.0 0.050000 1 0 36 35 35 35 232077.368700 0.0 0.050000 1 0 47 35 46 35 284789.644760 0.0 0.050000 1 0 48 35 47 35 0.000000 0.0 0.0 1 0 53 35 52 35 0.000000 0.0 0.0 1 0 31 36 30 36 190554.732080 0.0 0.050000 1 0 33 36 32 36 204367.974780 0.0 0.050000 1 0 35 36 34 36 218591.229200 0.0 0.050000 1 0 37 36 36 36 232672.770800 0.0 0.050000 1 0 38 36 37 36 239518.885000 0.0 0.050000 1 0 47 36 46 36 284606.774500 0.0 0.050000 1 0 31 37 30 37 190488.414010 0.0 0.050000 1 0 32 37 31 37 197339.199990 0.0 0.050000 1 0 33 37 32 37 204302.323430 0.0 0.050000 1 0 44 37 43 37 282961.753430 0.0 0.050000 1 0 45 37 44 37 285171.153590 0.0 0.050000 1 0 46 37 45 37 287766.227450 0.0 0.050000 1 0 27 38 26 38 163363.708030 0.0 0.050000 1 0 28 38 27 38 169821.149680 0.0 0.050000 1 0 32 38 31 38 196233.251920 0.0 0.050000 1 0 33 38 32 38 203015.649610 0.0 0.050000 1 0 34 38 33 38 209889.442330 0.0 0.050000 1 0 35 38 34 38 216868.746250 0.0 0.050000 1 0 37 38 36 38 0.0 0.0 0.0 1 0 46 38 45 38 285488.074090 0.0 0.050000 1 0 47 38 46 38 289753.012300 0.0 0.050000 1 0 52 38 51 38 310475.140410 0.0 0.050000 1 0 27 39 26 39 163306.841650 0.0 0.050000 1 0 28 39 27 39 169762.034850 0.0 0.050000 1 0 32 39 31 39 196165.482480 0.0 0.050000 1 0 33 39 32 39 202945.762820 0.0 0.050000 1 0 34 39 33 39 209817.853980 0.0 0.050000 1 0 37 39 36 39 0.0 0.0 0.0 1 0 38 39 37 39 0.0 0.0 0.0 1 0 51 39 50 39 311805.199160 0.0 0.0 1 0 27 40 26 40 162859.083400 0.0 0.050000 1 0 28 40 27 40 169249.644030 0.0 0.050000 1 0 33 40 32 40 201951.142090 0.0 0.050000 1 0 34 40 33 40 208676.141460 0.0 0.050000 1 0 37 40 36 40 229369.132520 0.0 0.050000 1 0 45 40 44 40 284093.487280 0.0 0.050000 1 0 46 40 45 40 289475.176770 0.0 0.050000 1 0 51 40 50 40 311475.776500 0.0 0.0 1 0 28 41 27 41 169190.232400 0.0 0.050000 1 0 32 41 31 41 195228.233860 0.0 0.050000 1 0 33 41 32 41 201881.562820 0.0 0.050000 1 0 34 41 33 41 208604.712400 0.0 0.050000 1 0 37 41 36 41 229296.021530 0.0 0.050000 1 0 38 41 37 41 236429.995670 0.0 0.050000 1 0 48 41 47 41 311656.969590 0.0 0.0 1 0 27 42 26 42 162432.529400 0.0 0.050000 1 0 28 42 27 42 168768.299100 0.0 0.050000 1 0 32 42 31 42 194525.298470 0.0 0.050000 1 0 33 42 32 42 201084.315130 0.0 0.050000 1 0 35 42 34 42 214376.843900 0.0 0.050000 1 0 37 42 36 42 227945.909540 0.0 0.050000 1 0 45 42 44 42 284609.959300 0.0 0.050000 1 0 50 42 49 42 312351.448970 0.0 0.050000 1 0 27 43 26 43 162374.729710 0.0 0.050000 1 0 28 43 27 43 168708.394350 0.0 0.050000 1 0 32 43 31 43 194457.351180 0.0 0.050000 1 0 33 43 32 43 201014.558980 0.0 0.050000 1 0 35 43 34 43 214303.685620 0.0 0.050000 1 0 37 43 36 43 227869.698630 0.0 0.050000 1 0 27 44 26 44 162067.580580 0.0 0.050000 1 0 28 44 27 44 168357.620400 0.0 0.050000 1 0 29 44 28 44 174681.590500 0.0 0.050000 1 0 32 44 31 44 193878.810510 0.0 0.050000 1 0 33 44 32 44 200361.623550 0.0 0.050000 1 0 35 44 34 44 213472.690490 0.0 0.050000 1 0 37 44 36 44 226807.125780 0.0 0.050000 1 0 38 44 37 44 233572.510140 0.0 0.050000 1 0 27 45 26 45 162009.245990 0.0 0.050000 1 0 28 45 27 45 168297.215960 0.0 0.050000 1 0 29 45 28 45 174618.995190 0.0 0.050000 1 0 32 45 31 45 193810.251940 0.0 0.050000 1 0 33 45 32 45 200291.342680 0.0 0.050000 1 0 35 45 34 45 213399.092330 0.0 0.050000 1 0 39 45 38 45 240334.625320 0.0 0.050000 1 0 38 45 37 45 233494.575690 0.0 0.050000 1 0 29 46 28 46 174285.001100 0.0 0.050000 1 0 32 46 31 46 193327.932690 0.0 0.050000 1 0 33 46 32 46 199748.625110 0.0 0.050000 1 0 35 46 34 46 212714.409790 0.0 0.050000 1 0 37 46 36 46 225867.357190 0.0 0.050000 1 0 39 46 38 46 239240.813890 0.0 0.050000 1 0 46 46 45 46 288547.469180 0.0 0.050000 1 0 49 46 48 46 310144.642140 0.0 0.050000 1 0 27 47 26 47 161693.372490 0.0 0.050000 1 0 28 47 27 47 167942.596120 0.0 0.050000 1 0 29 47 28 47 174221.872290 0.0 0.050000 1 0 32 47 31 47 193258.878620 0.0 0.050000 1 0 38 47 37 47 232445.480800 0.0 0.050000 1 0 27 48 26 48 161477.620300 0.0 0.050000 1 0 28 48 27 48 167695.592490 0.0 0.050000 1 0 32 48 31 48 192853.182400 0.0 0.050000 1 0 34 48 33 48 205626.023230 0.0 0.050000 1 0 36 48 35 48 218549.960370 0.0 0.050000 1 0 38 48 37 48 231646.189710 0.0 0.050000 1 0 27 49 26 49 161418.276460 0.0 0.050000 1 0 28 49 27 49 167633.980720 0.0 0.050000 1 0 29 49 28 49 173877.093170 0.0 0.050000 1 0 32 49 31 49 192783.415350 0.0 0.050000 1 0 33 49 32 49 199150.311640 0.0 0.050000 1 0 34 49 33 49 205552.746660 0.0 0.050000 1 0 36 49 35 49 218473.405080 0.0 0.050000 1 0 38 49 37 49 231566.819560 0.0 0.050000 1 0 27 50 26 50 161236.493120 0.0 0.050000 1 0 28 50 27 50 167425.655400 0.0 0.050000 1 0 29 50 28 50 173639.075300 0.0 0.050000 1 0 32 50 31 50 192439.686830 0.0 0.050000 1 0 34 50 33 50 205120.414960 0.0 0.050000 1 0 36 50 35 50 217934.369410 0.0 0.050000 1 0 38 50 37 50 230898.007280 0.0 0.050000 1 0 39 50 38 50 237442.224870 0.0 0.050000 1 0 32 52 31 52 192076.839040 0.0 0.050000 1 0 34 52 33 52 204678.507050 0.0 0.050000 1 0 36 52 35 52 217398.934820 0.0 0.050000 1 0 38 52 37 52 230251.622670 0.0 0.050000 1 0 39 52 38 52 236732.708440 0.0 0.050000 1 0 28 53 27 53 167125.130480 0.0 0.050000 1 0 32 53 31 53 192006.221280 0.0 0.050000 1 0 33 53 32 53 198290.923490 0.0 0.050000 1 0 34 53 33 53 204604.013770 0.0 0.050000 1 0 38 53 37 53 230170.727870 0.0 0.050000 1 0 39 53 38 53 236650.197970 0.0 0.050000 1 0 32 54 31 54 191756.165830 0.0 0.050000 1 0 33 54 32 54 198009.763190 0.0 0.050000 1 0 34 54 33 54 204288.969440 0.0 0.050000 1 0 36 54 35 54 216929.042400 0.0 0.050000 1 0 39 54 38 54 236114.896300 0.0 0.050000 1 0 32 55 31 55 191685.246010 0.0 0.050000 1 0 34 55 33 55 204214.152740 0.0 0.050000 1 0 36 55 35 55 216850.683880 0.0 0.050000 1 0 38 55 37 55 229605.766520 0.0 0.050000 1 0 32 57 31 57 191400.043820 0.0 0.050000 1 0 34 57 33 57 203868.523790 0.0 0.050000 1 0 38 57 37 57 229108.200700 0.0 0.050000 1 0 39 57 38 57 235488.370470 0.0 0.050000 1 0 34 58 33 58 203635.312990 0.0 0.050000 1 0 35 58 34 58 209877.899340 0.0 0.050000 1 0 38 58 37 58 228749.212410 0.0 0.050000 1 0 32 59 31 59 191145.227520 0.0 0.050000 1 0 33 59 32 59 197342.006340 0.0 0.050000 1 0 34 59 33 59 203560.204840 0.0 0.050000 1 0 35 59 34 59 209800.842830 0.0 0.050000 1 0 38 59 37 59 228666.927030 0.0 0.050000 1 0 33 61 32 61 197090.367160 0.0 0.050000 1 0 34 61 33 61 203284.078980 0.0 0.050000 1 0 35 61 34 61 209498.288880 0.0 0.050000 1 0 38 61 37 61 228273.102450 0.0 0.050000 1 0 39 61 38 61 234578.591070 0.0 0.050000 1 0 40 61 39 61 240909.237990 0.0 0.050000 1 0 33 62 32 62 196936.331070 0.0 0.050000 1 0 34 62 33 62 203110.033930 0.0 0.050000 1 0 35 62 34 62 209302.753850 0.0 0.050000 1 0 38 62 37 62 228002.108340 0.0 0.050000 1 0 39 62 38 62 234278.332490 0.0 0.050000 1 0 40 62 39 62 240577.696610 0.0 0.050000 1 0 33 63 32 63 196863.768780 0.0 0.050000 1 0 34 63 33 63 203035.349920 0.0 0.050000 1 0 38 63 37 63 227919.941460 0.0 0.050000 1 0 39 63 38 63 234194.480430 0.0 0.050000 1 0 40 63 39 63 240492.219230 0.0 0.050000 1 0 34 64 33 64 202884.879200 0.0 0.050000 1 0 35 64 34 64 209056.396730 0.0 0.050000 1 0 38 64 37 64 227683.440480 0.0 0.050000 1 0 39 64 38 64 233932.197650 0.0 0.050000 1 0 40 64 39 64 240202.259670 0.0 0.050000 1 0 38 65 37 65 227601.570280 0.0 0.050000 1 0 39 65 38 65 233848.726570 0.0 0.050000 1 0 40 65 39 65 240117.067090 0.0 0.050000 1 0 35 66 34 66 208832.948320 0.0 0.050000 1 0 38 66 37 66 227394.794870 0.0 0.050000 1 0 39 66 38 66 233618.981520 0.0 0.050000 1 0 40 66 39 66 239862.801430 0.0 0.050000 1 0 38 67 37 67 227313.498630 0.0 0.050000 1 0 39 67 38 67 233535.987100 0.0 0.050000 1 0 40 67 39 67 239778.157670 0.0 0.050000 -1 0 0 0 0 0 0.0 0.0 0.0 /////////////////////////////////////////////////////////////////////////////////////////////// Spectacular improvement in deviation if 201002 and 201020 are used in addition to 201000 which is poorly defined Quartics also much better /////////////////////////////////////////////////////////////////////////////////////////////// 5533.73236 3570.87735 2207.2204 0.670793 -0.701793 1.432943 0.258077 0.552416 0.00001 0.000 -0.000504 0.01127 0.00000901 0.000 0.002815 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 716.760266822E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 1 0 0 2 11.298315616E-03 1 1 0 1 0 2 0 1.245576119E-03 1 1 0 1 2 0 0 -7.674211718E-03 1 1 0 1 0 2 2 1.245576119E-07 1 1 0 -1 0 0 1 1.000000000E-05 1 2 0 1 0 0 0 11.298315616E-03 1 2 0 1 0 0 2 1.245576119E-07 1 2 0 1 0 2 0 1.245576119E-07 1 0 0 0 0 0 0 0. 0 5533.73236 3570.87735 2207.2204 0.670793 -0.701793 1.432943 0.258077 0.552416 0.00001 0.000 -0.000504 0.01127 0.00000901 0.000 0.002815 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 716.760266822E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 1 0 0 2 11.298315616E-03 1 1 0 1 0 2 0 1.245576119E-03 1 1 0 1 2 0 0 -7.674211718E-03 1 1 0 1 0 2 2 1.245576119E-07 1 2 0 1 0 0 0 11.298315616E-03 1 2 0 1 0 0 2 1.245576119E-07 1 2 0 1 0 2 0 1.245576119E-07 1 Lines fitted = 851 MICROWAVE RMS = 0.112321 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.036482 = [(sum((o-c)/err)^2)/n]^(1/2) 25 SINGULAR VALUES USED OUT OF 25, STANDARD DEVIATION = 0.20670702D+01 851 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR CHANGE PREC 1 RHO1 30.204205274E-03 58.0993E-06 -0.21472D-09 0.35588D-05 RHO2 0.000000000E+00 2 BETA1 35.897049642E+00 43.8168E-03 -0.37967D-06 0.41473D-02 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 5.533696571E+03 3.4489E-03 0.50610D-07 0.46158D-03 1 4 B 3.570883740E+03 1.0190E-03 0.31095D-08 0.11778D-03 1 5 C 2.207219782E+03 383.6844E-06 0.97766D-09 0.67137D-04 1 6 DELTA J 675.247048524E-03 521.9271E-06 0.14708D-09 0.11785D-04 1 7 DELTA JK -751.426073662E-03 3.7556E-03 0.70610D-07 0.12266D-03 1 8 DELTA K 1.448433814E+00 17.4005E-03 -0.66410D-07 0.67855D-03 1 9 DDELTA J 260.299395583E-03 246.3467E-06 0.27832D-09 0.76420D-05 1 10 DDELTA K 548.124271432E-03 2.3424E-03 0.19909D-07 0.14046D-03 1 11 PHI J 510.654728993E-06 132.0669E-06 0.31635D-09 0.24804D-05 1 12 PHI JK 3.387799601E-03 928.9819E-06 0.63715D-08 0.35005D-04 1 13 PHI KJ -38.319308373E-03 2.5879E-03 0.51699D-07 0.14913D-03 1 14 PHI K 55.967987224E-03 10.2754E-03 -0.91714D-07 0.81893D-03 1 15 PPHI J 262.323671602E-06 65.4202E-06 0.17746D-09 0.15632D-05 1 16 PPHI JK 3.410956946E-03 642.4462E-06 0.42673D-08 0.35538D-04 1 17 PPHI K -780.156368275E-06 1.4905E-03 0.15329D-07 0.18364D-03 1 18 1 0 1 0 0 0 731.954184562E+00 1.5461E+00 0.72272D-05 0.11039D+00 1 19 2 0 1 0 0 0 327.159650224E-03 257.3116E-03 0.43888D-05 0.64252D-01 1 20 1 0 1 0 0 2 13.983345056E-03 2.7962E-03 -0.39656D-07 0.46223D-03 1 21 1 0 1 0 2 0 -1.043118582E-03 528.9487E-06 -0.22503D-08 0.47312D-04 1 22 1 0 1 0 2 2 -2.331847637E-06 878.0923E-09 0.21139D-10 0.17629D-06 1 23 1 0 1 2 0 0 -7.659547272E-03 262.8859E-06 -0.10024D-08 0.20428D-04 1 24 2 0 1 0 0 2 -7.555713331E-03 797.7721E-06 0.11964D-07 0.23502D-03 1 25 2 0 1 0 2 0 4.655045472E-03 128.5863E-06 -0.28630D-08 0.39680D-04 /////////////////////////////////////////////////////////////////////////////////////////////// With one Coriolis terms /////////////////////////////////////////////////////////////////////////////////////////////// Lines fitted = 855 MICROWAVE RMS = 0.078791 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.456877 = [(sum((o-c)/err)^2)/n]^(1/2) 26 SINGULAR VALUES USED OUT OF 26, STANDARD DEVIATION = 0.14795465D+01 855 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR CHANGE PREC 1 RHO1 29.836624667E-03 39.6324E-06 -0.49253D-10 0.23166D-05 RHO2 0.000000000E+00 2 BETA1 34.359831544E+00 61.9288E-03 -0.78224D-07 0.25485D-02 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 5.533712573E+03 2.4817E-03 0.26112D-08 0.31764D-03 1 4 B 3.570878831E+03 732.9714E-06 -0.37565D-09 0.80785D-04 1 5 C 2.207218957E+03 275.4475E-06 -0.34460D-10 0.46272D-04 1 6 DELTA J 673.059201032E-03 370.1773E-06 -0.20762D-09 0.81116D-05 1 7 DELTA JK -736.130879475E-03 2.3234E-03 0.60282D-09 0.84338D-04 1 8 DELTA K 1.455761084E+00 10.9165E-03 0.75570D-08 0.46644D-03 1 9 DDELTA J 259.338451030E-03 173.3582E-06 -0.97703D-10 0.52702D-05 1 10 DDELTA K 549.089539161E-03 1.4130E-03 -0.44234D-09 0.96499D-04 1 11 PHI J 766.472580596E-06 94.7349E-06 0.13364D-10 0.17083D-05 1 12 PHI JK 5.581088037E-03 601.5331E-06 0.65844D-10 0.24020D-04 1 13 PHI KJ -23.398519159E-03 1.8874E-03 0.16341D-08 0.10247D-03 1 14 PHI K -33.687047384E-03 7.7319E-03 -0.31966D-08 0.56149D-03 1 15 PPHI J 399.037268476E-06 46.9466E-06 0.61261D-11 0.10783D-05 1 16 PPHI JK 5.814128445E-03 438.1275E-06 0.13090D-09 0.24417D-04 1 17 PPHI K 2.037647090E-03 980.2431E-06 0.76823D-10 0.12578D-03 1 18 1 0 1 0 0 0 815.121065845E+00 3.2893E+00 0.60539D-05 0.76203D-01 1 19 2 0 1 0 0 0 1.457038089E+00 165.4881E-03 0.16606D-06 0.45734D-01 1 20 1 0-1 0 0 1 -3.724554780E+00 137.2849E-03 -0.22628D-06 0.38121D-02 1 21 1 0 1 0 0 2 -115.925121037E-03 4.9607E-03 -0.97989D-08 0.30106D-03 1 22 1 0 1 0 2 0 956.248181804E-06 392.3557E-06 -0.45910D-11 0.32036D-04 1 23 1 0 1 0 2 2 16.879597853E-06 906.0498E-09 0.18014D-11 0.12409D-06 1 24 1 0 1 2 0 0 -5.079039931E-03 206.9014E-06 0.13868D-09 0.14038D-04 1 25 2 0 1 0 0 2 14.402745610E-03 963.8998E-06 0.76394D-09 0.15932D-03 1 26 2 0 1 0 2 0 7.954663458E-03 150.9918E-06 0.24739D-09 0.27098D-04 /////////////////////////////////////////////////////////////////////////////////////////////// With second Coriolis term and corrections to lines /////////////////////////////////////////////////////////////////////////////////////////////// 5533.73236 3570.87735 2207.2204 0.670793 -0.701793 1.432943 0.258077 0.552416 0.00001 0.000 -0.000504 0.01127 0.00000901 0.000 0.002815 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 828.876968223E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.058156039E+00 1 1 0 -1 0 0 1 -4.247606900E+00 1 1 0 -1 1 0 0 -512.956933994E-03 1 1 0 1 0 0 2 -138.479028626E-03 1 1 0 1 0 2 0 2.993498008E-03 1 1 0 1 0 2 2 19.825094215E-06 1 1 0 1 2 0 0 -3.788072772E-03 1 2 0 1 0 0 2 17.530436940E-03 1 2 0 1 0 2 0 8.510333638E-03 1 1 0 1 4 0 0 8.510333638E-06 1 1 0 1 4 0 2 8.510333638E-09 1 0 0 0 0 0 0 0. 0 Maximum (obs-calc)/err: line 331 = 6.72554 Lines fitted = 862 MICROWAVE RMS = 0.063068 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.135736 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 331: -6.7 217: 5.7 863: -5.3 261: 5.3 454: 5.2 263: 4.8 455: -4.8 179: 4.6 741: 4.6 896: 4.6 866: 4.6 510: -4.6 422: -4.5 492: 4.4 671: -4.3 42: 4.2 895: 4.1 752: 4.1 733: -4.0 392: -3.9 826: -3.9 800: 3.8 847: 3.7 231: -3.6 740: -3.6 35: 3.5 350: 3.5 883: -3.4 47: 3.4 357: -3.3 349: -3.2 368: -3.2 818: -3.2 814: 3.2 268: 3.2 763: -3.1 178: -3.1 387: -3.1 475: 2.9 2: -2.9 249: -2.9 403: -2.9 878: 2.9 899: 2.9 342: 2.8 882: -2.8 485: -2.7 646: 2.7 351: -2.7 211: 2.7 29 SINGULAR VALUES USED OUT OF 29, STANDARD DEVIATION = 0.11553362D+01 862 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR CHANGE PREC 1 RHO1 29.836064652E-03 28.8321E-06 0.39519D-10 0.15833D-05 RHO2 0.000000000E+00 2 BETA1 34.489167721E+00 44.8793E-03 0.20989D-07 0.17307D-02 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 5.533711180E+03 1.8782E-03 -0.25354D-09 0.22289D-03 1 4 B 3.570879077E+03 511.3234E-06 0.31835D-09 0.55525D-04 1 5 C 2.207219349E+03 213.1408E-06 0.41371D-10 0.32614D-04 1 6 DELTA J 673.396487934E-03 256.5491E-06 0.11253D-09 0.57119D-05 1 7 DELTA JK -741.036721735E-03 1.7522E-03 0.17870D-08 0.58092D-04 1 8 DELTA K 1.466323175E+00 7.8350E-03 -0.63041D-08 0.33013D-03 1 9 DDELTA J 259.432890490E-03 121.0290E-06 0.52932D-10 0.37141D-05 1 10 DDELTA K 547.896695979E-03 1.0205E-03 0.10496D-08 0.68326D-04 1 11 PHI J 732.316137564E-06 72.2397E-06 -0.67931D-11 0.12077D-05 1 12 PHI JK 5.545069570E-03 422.4386E-06 0.24832D-09 0.16120D-04 1 13 PHI KJ -21.232004748E-03 1.3675E-03 0.14001D-09 0.67867D-04 1 14 PHI K -36.118991636E-03 6.0803E-03 -0.62900D-09 0.39667D-03 1 15 PPHI J 377.171892374E-06 35.8675E-06 -0.38218D-11 0.76145D-06 1 16 PPHI JK 5.736372320E-03 306.6069E-06 0.87936D-10 0.17378D-04 1 17 PPHI K 1.753169963E-03 1.0036E-03 0.36016D-09 0.88521D-04 1 18 1 0 1 0 0 0 819.858129165E+00 2.8884E+00 -0.29761D-05 0.51319D-01 1 19 2 0 1 0 0 0 624.681990989E-03 115.7535E-03 0.23038D-07 0.31587D-01 1 20 1 0-1 0 0 1 -3.842267727E+00 120.8195E-03 0.90839D-07 0.26077D-02 1 21 1 0-1 1 0 0 -434.569111169E-03 50.5060E-03 0.28669D-07 0.36296D-01 1 22 1 0 1 0 0 2 -129.525176979E-03 4.4164E-03 0.41023D-08 0.19566D-03 1 23 1 0 1 0 2 0 2.754221246E-03 319.7152E-06 0.55165D-11 0.22122D-04 1 24 1 0 1 0 2 2 19.674713860E-06 888.4453E-09 -0.23452D-12 0.81029D-07 1 25 1 0 1 2 0 0 -3.993538552E-03 191.9594E-06 -0.45864D-10 0.98431D-05 1 26 1 0 1 4 0 0 120.389650852E-09 10.1542E-09 -0.35938D-15 0.31561D-08 1 27 1 0 1 4 0 2 -222.891421087E-12 103.9100E-12 -0.15678D-16 0.23278D-10 1 28 2 0 1 0 0 2 16.805937247E-03 801.8032E-06 -0.30035D-09 0.10975D-03 1 29 2 0 1 0 2 0 7.356925695E-03 154.3831E-06 -0.11702D-09 0.18790D-04 DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2804460 0.0037065 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.1848185 0.0035110 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 46.7930378 0.0479843 (B,1) 43.2069622 0.0479843 (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) 158683.78 174.94 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.2931213 0.0058353 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) -2461.4484 8.7094 /////////////////////////////////////////////////////////////////////////////////////////////// After addition of a lot of higher K-1's for the E-state /////////////////////////////////////////////////////////////////////////////////////////////// 5533.73236 3570.87735 2207.2204 0.670793 -0.701793 1.432943 0.258077 0.552416 0.00001 0.000 -0.000504 0.01127 0.00000901 0.000 0.002815 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 828.876968223E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.058156039E+00 1 1 0 -1 0 0 1 -4.247606900E+00 1 1 0 -1 1 0 0 -512.956933994E-03 1 1 0 1 0 0 2 -138.479028626E-03 1 1 0 1 0 2 0 2.993498008E-03 1 1 0 1 0 2 2 19.825094215E-06 1 1 0 1 2 0 0 -3.788072772E-03 1 2 0 1 0 0 2 17.530436940E-03 1 2 0 1 0 2 0 8.510333638E-03 1 1 0 1 4 0 0 8.510333638E-06 1 1 0 1 4 0 2 8.510333638E-09 1 0 0 0 0 0 0 0. 0 Maximum (obs-calc)/err: line 905 = 6.46393 Lines fitted = 1001 MICROWAVE RMS = 0.076648 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.389299 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 905: 6.5 949: 6.3 897: 6.2 1050: -6.1 217: 5.8 896: 5.7 261: 5.7 384: -5.7 878: 5.3 263: 5.3 20: -5.1 451: -5.1 562: 5.1 450: 5.0 1044: -4.9 1011: -4.7 331: -4.7 1049: -4.6 526: 4.5 567: 4.5 179: 4.5 752: 4.3 1045: 4.3 984: -4.3 530: 4.3 741: 4.2 485: -4.1 42: 4.1 423: -4.0 740: -4.0 492: 3.9 346: 3.9 1051: 3.9 1046: 3.9 1047: 3.9 510: -3.8 2: -3.8 830: -3.8 840: 3.7 231: -3.7 249: -3.6 893: 3.6 349: -3.6 1015: -3.6 268: 3.5 800: 3.5 763: -3.4 671: -3.4 69: -3.4 35: 3.4 29 SINGULAR VALUES USED OUT OF 29, STANDARD DEVIATION = 0.14098718D+01 1001 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR CHANGE PREC 1 RHO1 29.953859266E-03 13.9441E-06 -0.17419D-09 0.16360D-05 RHO2 0.000000000E+00 2 BETA1 34.720929942E+00 35.2735E-03 -0.58949D-06 0.20207D-02 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 5.533707463E+03 2.1275E-03 -0.94970D-08 0.28287D-03 1 4 B 3.570882410E+03 505.1430E-06 -0.12583D-08 0.63773D-04 1 5 C 2.207220238E+03 251.0860E-06 -0.54143D-09 0.42388D-04 1 6 DELTA J 675.071940730E-03 261.6919E-06 0.22867D-09 0.73654D-05 1 7 DELTA JK -740.838750858E-03 922.4802E-06 -0.43429D-08 0.69412D-04 1 8 DELTA K 1.437492368E+00 6.5949E-03 -0.32216D-07 0.41757D-03 1 9 DDELTA J 260.158084996E-03 125.0057E-06 0.15068D-09 0.48708D-05 1 10 DDELTA K 550.459612256E-03 644.2500E-06 0.50218D-09 0.88021D-04 1 11 PHI J 905.988096584E-06 79.4481E-06 0.34789D-09 0.15831D-05 1 12 PHI JK 4.954164727E-03 357.3135E-06 0.38786D-09 0.20080D-04 1 13 PHI KJ -19.799188670E-03 1.5272E-03 -0.74525D-08 0.82350D-04 1 14 PHI K -43.982631407E-03 6.3230E-03 -0.46898D-07 0.49865D-03 1 15 PPHI J 456.186339517E-06 39.5143E-06 0.17240D-09 0.10013D-05 1 16 PPHI JK 5.651496917E-03 312.5302E-06 0.15538D-08 0.22846D-04 1 17 PPHI K 2.668179610E-03 896.4920E-06 -0.16178D-08 0.11395D-03 1 18 1 0 1 0 0 0 808.230370348E+00 1.8351E+00 0.29737D-04 0.60129D-01 1 19 2 0 1 0 0 0 -166.614332114E-03 72.7235E-03 0.64766D-06 0.33892D-01 1 20 1 0-1 0 0 1 -3.380385467E+00 89.1167E-03 -0.13863D-05 0.33637D-02 1 21 1 0-1 1 0 0 -412.956049177E-03 49.0017E-03 -0.22058D-06 0.46335D-01 1 22 1 0 1 0 0 2 -113.835293999E-03 2.4586E-03 -0.35477D-07 0.24093D-03 1 23 1 0 1 0 2 0 4.120124814E-03 238.7215E-06 0.48170D-09 0.26309D-04 1 24 1 0 1 0 2 2 15.898541605E-06 228.7013E-09 -0.97696D-12 0.75295D-07 1 25 1 0 1 2 0 0 -3.764424358E-03 133.2858E-06 0.53655D-09 0.12719D-04 1 26 1 0 1 4 0 0 176.461935068E-09 10.5865E-09 -0.94306D-13 0.41557D-08 1 27 1 0 1 4 0 2 -462.985846509E-12 97.6769E-12 0.59166D-15 0.30728D-10 1 28 2 0 1 0 0 2 20.038679934E-03 646.0443E-06 0.86891D-08 0.13855D-03 1 29 2 0 1 0 2 0 5.835810469E-03 111.3878E-06 0.15974D-08 0.23726D-04 DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2994127 0.0022172 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2028583 0.0021106 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 47.0403404 0.0375792 (B,1) 42.9596596 0.0375792 (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) 157790.01 103.98 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.2633082 0.0034683 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) -2424.1914 5.5865 /////////////////////////////////////////////////////////////////////////////////////////////// ERHAMZ corrected for error in listing worst fitting lines /////////////////////////////////////////////////////////////////////////////////////////////// /////////////////////////////////////////////////////////////////////////////////////////////// 5533.73236 3570.87735 2207.2204 0.670793 -0.701793 1.432943 0.258077 0.552416 0.00001 0.000 -0.000504 0.01127 0.00000901 0.000 0.002815 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 828.876968223E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.058156039E+00 1 1 0 -1 0 0 1 -4.247606900E+00 1 1 0 -1 1 0 0 -512.956933994E-03 1 1 0 1 0 0 2 -138.479028626E-03 1 1 0 1 0 2 0 2.993498008E-03 1 1 0 1 0 2 2 19.825094215E-06 1 1 0 1 2 0 0 -3.788072772E-03 1 2 0 1 0 0 2 17.530436940E-03 1 2 0 1 0 2 0 8.510333638E-03 1 1 0 1 4 0 0 8.510333638E-06 1 1 0 1 4 0 2 8.510333638E-09 1 1 0 1 0 4 0 8.510333638E-09 1 0 0 0 0 0 0 0. 0 Maximum (obs-calc)/err: line 1072 = 5.92625 Lines fitted = 1024 MICROWAVE RMS = 0.067539 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.258070 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 1072: -5.9 1062: -5.7 676: -5.4 843: -5.3 261: 5.0 423: -4.9 917: -4.9 738: -4.9 1061: -4.8 1071: -4.7 263: 4.6 757: 4.6 42: 4.6 1056: -4.3 805: 4.1 485: -4.1 1063: 3.9 389: -3.9 916: -3.8 384: -3.6 35: 3.6 515: -3.6 231: -3.6 950: -3.5 924: 3.5 1005: 3.5 799: -3.4 1046: 3.4 1018: -3.3 531: 3.3 268: 3.2 1052: 3.2 871: 3.2 999: 3.2 910: 3.2 539: 3.1 46: 3.1 991: -3.0 366: -3.0 47: 3.0 845: 3.0 390: -3.0 957: 2.9 45: 2.8 1051: 2.8 476: 2.7 759: -2.7 809: -2.7 525: 2.7 249: -2.7 30 SINGULAR VALUES USED OUT OF 30, STANDARD DEVIATION = 0.12769142D+01 1024 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR CHANGE PREC 1 RHO1 30.045794754E-03 12.8648E-06 0.13889D-09 0.14443D-05 RHO2 0.000000000E+00 2 BETA1 35.140988922E+00 36.2070E-03 0.17718D-05 0.17713D-02 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 5.533713186E+03 1.9392E-03 0.31058D-07 0.24955D-03 1 4 B 3.570882222E+03 454.8252E-06 -0.15486D-08 0.55256D-04 1 5 C 2.207220075E+03 227.5050E-06 -0.30201D-09 0.37446D-04 1 6 DELTA J 674.860666440E-03 236.1373E-06 -0.20625D-08 0.64908D-05 1 7 DELTA JK -740.404789250E-03 826.0434E-06 0.35154D-08 0.59917D-04 1 8 DELTA K 1.459148516E+00 6.0597E-03 0.13182D-06 0.36764D-03 1 9 DDELTA J 260.082592036E-03 112.7067E-06 -0.91697D-09 0.43101D-05 1 10 DDELTA K 549.487183448E-03 582.1553E-06 -0.61746D-08 0.77310D-04 1 11 PHI J 928.486316318E-06 71.2583E-06 -0.54534D-09 0.14001D-05 1 12 PHI JK 2.926296778E-03 331.8872E-06 -0.62336D-08 0.17451D-04 1 13 PHI KJ -13.792305836E-03 1.4146E-03 0.19591D-07 0.70778D-04 1 14 PHI K -28.493841863E-03 5.7523E-03 0.15359D-06 0.43877D-03 1 15 PPHI J 470.198028082E-06 35.4421E-06 -0.24994D-09 0.88655D-06 1 16 PPHI JK 4.588465370E-03 288.3177E-06 -0.58252D-08 0.20182D-04 1 17 PPHI K 2.629335491E-03 806.6619E-06 0.63249D-08 0.10036D-03 1 18 1 0 1 0 0 0 785.122445492E+00 1.8444E+00 -0.99377D-04 0.49537D-01 1 19 2 0 1 0 0 0 -1.362583263E+00 77.1039E-03 -0.16012D-05 0.29194D-01 1 20 1 0-1 0 0 1 -2.272978685E+00 89.3751E-03 0.49305D-05 0.28989D-02 1 21 1 0-1 1 0 0 -113.849370425E-03 46.2397E-03 0.11967D-05 0.40764D-01 1 22 1 0 1 0 0 2 -93.076646409E-03 2.3323E-03 0.12762D-06 0.18045D-03 1 23 1 0 1 0 2 0 3.902251045E-03 211.6766E-06 -0.67879D-08 0.22594D-04 1 24 1 0 1 0 2 2 16.295421276E-06 190.8771E-09 -0.41364D-11 0.61797D-07 1 25 1 0 1 0 4 0 -490.391595761E-09 25.2883E-09 -0.76531D-12 0.57730D-08 1 26 1 0 1 2 0 0 -5.106674197E-03 131.0340E-06 -0.60774D-08 0.11249D-04 1 27 1 0 1 4 0 0 407.668007523E-09 14.6090E-09 0.48329D-12 0.36827D-08 1 28 1 0 1 4 0 2 -872.267872481E-12 89.6850E-12 -0.20556D-14 0.27230D-10 1 29 2 0 1 0 0 2 11.941201945E-03 662.4355E-06 -0.37025D-07 0.11806D-03 1 30 2 0 1 0 2 0 3.568551665E-03 138.4908E-06 -0.57589D-08 0.20243D-04 DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.3204935 0.0021562 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2230336 0.0020544 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 47.4863900 0.0383199 (B,1) 42.5136100 0.0383199 (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) 156802.29 99.95 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.2303614 0.0033338 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) -2351.2793 5.6638 /////////////////////////////////////////////////////////////////////////////////////////////// 31 parameters of fit /////////////////////////////////////////////////////////////////////////////////////////////// 5533.73236 3570.87735 2207.2204 0.670793 -0.701793 1.432943 0.258077 0.552416 0.00001 0.000 -0.000504 0.01127 0.00000901 0.000 0.002815 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 828.876968223E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 1.058156039E+00 1 1 0 -1 0 0 1 -4.247606900E+00 1 1 0 -1 1 0 0 -512.956933994E-03 1 1 0 1 0 0 2 -138.479028626E-03 1 1 0 1 0 2 0 2.993498008E-03 1 1 0 1 0 2 2 19.825094215E-06 1 1 0 1 2 0 0 -3.788072772E-03 1 2 0 1 0 0 2 17.530436940E-03 1 2 0 1 0 2 0 8.510333638E-03 1 1 0 1 4 0 0 8.510333638E-06 1 1 0 1 4 0 2 8.510333638E-09 1 1 0 1 0 4 0 8.510333638E-09 1 1 0 1 0 0 4 8.510333638E-09 1 0 0 0 0 0 0 0. 0 Maximum (obs-calc)/err: line 676 = 5.74518 Lines fitted = 1038 MICROWAVE RMS = 0.061662 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.160224 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 676: -5.7 261: 5.0 738: -4.6 42: 4.6 263: 4.5 843: -4.4 757: 4.3 515: -4.3 384: -4.2 423: -4.1 805: 4.1 957: 3.8 1084: -3.8 1039: 3.7 35: 3.7 1061: -3.7 231: -3.6 1004: 3.6 1028: 3.6 902: 3.5 485: -3.3 924: 3.3 366: -3.3 1083: -3.3 1025: 3.2 361: -3.2 389: -3.1 69: -3.1 1068: 3.1 268: 3.1 956: 3.1 331: -3.0 871: 3.0 407: -2.9 994: -2.9 249: -2.8 38: 2.8 799: -2.8 1076: -2.7 925: -2.7 1077: -2.6 481: -2.6 835: -2.6 45: 2.6 46: 2.6 964: -2.6 651: 2.6 181: -2.6 435: 2.5 476: 2.5 31 SINGULAR VALUES USED OUT OF 31, STANDARD DEVIATION = 0.11779466D+01 1038 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR CHANGE PREC 1 RHO1 30.041309485E-03 11.1958E-06 0.63442D-10 0.12909D-05 RHO2 0.000000000E+00 2 BETA1 35.684293762E+00 24.4414E-03 0.15473D-06 0.15961D-02 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 5.533711669E+03 1.7111E-03 0.21745D-08 0.22339D-03 1 4 B 3.570880465E+03 416.7792E-06 0.35120D-09 0.48875D-04 1 5 C 2.207219791E+03 210.1183E-06 -0.20109D-10 0.33607D-04 1 6 DELTA J 673.679060496E-03 211.8369E-06 -0.24505D-10 0.58020D-05 1 7 DELTA JK -739.715145145E-03 736.2052E-06 0.83180D-09 0.52853D-04 1 8 DELTA K 1.466535077E+00 5.2407E-03 0.92603D-08 0.32810D-03 1 9 DDELTA J 259.522152461E-03 101.0876E-06 -0.51585D-11 0.38678D-05 1 10 DDELTA K 547.698473215E-03 519.4772E-06 0.11080D-09 0.68919D-04 1 11 PHI J 486.592283037E-06 62.5134E-06 -0.76277D-10 0.12554D-05 1 12 PHI JK 1.445614731E-03 279.2281E-06 0.11993D-09 0.15422D-04 1 13 PHI KJ -7.256557492E-03 1.2316E-03 0.10007D-08 0.61823D-04 1 14 PHI K -14.788303824E-03 4.9477E-03 0.16014D-07 0.38888D-03 1 15 PPHI J 252.608669358E-06 31.1023E-06 -0.35945D-10 0.79637D-06 1 16 PPHI JK 2.587518595E-03 247.6934E-06 -0.34682D-09 0.18091D-04 1 17 PPHI K 2.024764041E-03 726.9091E-06 0.15187D-08 0.89349D-04 1 18 1 0 1 0 0 0 757.134670951E+00 1.1250E+00 -0.71376D-05 0.43281D-01 1 19 2 0 1 0 0 0 -1.521171542E+00 57.6777E-03 -0.20707D-06 0.25450D-01 1 20 1 0-1 0 0 1 -881.669947862E-03 51.7800E-03 0.30680D-06 0.25985D-02 1 21 1 0-1 1 0 0 183.499937669E-03 37.7227E-03 0.39128D-07 0.36169D-01 1 22 1 0 1 0 0 2 -44.699599229E-03 1.7715E-03 0.79473D-08 0.13439D-03 1 23 1 0 1 0 0 4 -24.399504809E-06 836.6245E-09 0.23563D-11 0.26135D-06 1 24 1 0 1 0 2 0 1.858462006E-03 163.7104E-06 0.26101D-09 0.19278D-04 1 25 1 0 1 0 2 2 13.538332225E-06 180.7426E-09 0.49339D-12 0.49032D-07 1 26 1 0 1 0 4 0 -646.392027572E-09 19.1171E-09 -0.59551D-13 0.51147D-08 1 27 1 0 1 2 0 0 -6.728450839E-03 80.0558E-06 -0.75254D-10 0.10074D-04 1 28 1 0 1 4 0 0 508.281568127E-09 10.5057E-09 0.40784D-13 0.33090D-08 1 29 1 0 1 4 0 2 -1.126231934E-09 78.3009E-12 -0.33203D-15 0.24452D-10 1 30 2 0 1 0 0 2 1.942616233E-03 362.7463E-06 -0.19208D-08 0.10543D-03 1 31 2 0 1 0 2 0 2.231460866E-03 79.2264E-06 -0.39371D-09 0.17819D-04 1 18 1 eps_1 757.134670951E+00 1.1250E+00 -0.71376D-05 0.43281D-01 1 19 2 eps_2 -1.521171542E+00 57.6777E-03 -0.20707D-06 0.25450D-01 1 20 1 B010_1 -881.669947862E-03 51.7800E-03 0.30680D-06 0.25985D-02 1 21 1 B001_1 183.499937669E-03 37.7227E-03 0.39128D-07 0.36169D-01 1 24 1 B200_1 1.858462006E-03 163.7104E-06 0.26101D-09 0.19278D-04 1 22 1 B020_1 -44.699599229E-03 1.7715E-03 0.79473D-08 0.13439D-03 1 27 1 B002_1 -6.728450839E-03 80.0558E-06 -0.75254D-10 0.10074D-04 1 26 1 B400_1 -646.392027572E-09 19.1171E-09 -0.59551D-13 0.51147D-08 1 25 1 B220_1 13.538332225E-06 180.7426E-09 0.49339D-12 0.49032D-07 1 23 1 B040_1 -24.399504809E-06 836.6245E-09 0.23563D-11 0.26135D-06 1 28 1 B004_1 508.281568127E-09 10.5057E-09 0.40784D-13 0.33090D-08 1 29 1 B024_1 -1.126231934E-09 78.3009E-12 -0.33203D-15 0.24452D-10 1 30 2 B020_2 1.942616233E-03 362.7463E-06 -0.19208D-08 0.10543D-03 1 31 2 B200_2 2.231460866E-03 79.2264E-06 -0.39371D-09 0.17819D-04 DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.3341983 0.0017175 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2363616 0.0016326 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 48.0589206 0.0256469 (B,1) 41.9410794 0.0256469 (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) 156156.54 78.77 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.2088216 0.0026276 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) -2266.8405 3.4244 /////////////////////////////////////////////////////////////////////////////////////////////// Best so far = 30 parameters of fit HJ, hj and HK borderline /////////////////////////////////////////////////////////////////////////////////////////////// 5533.73236 3570.87735 2207.2204 0.670793 -0.701793 1.432943 0.258077 0.552416 0.00001 0.000 0.000 0.0 0.00000901 0.000 0.002815 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 0 0 0 744.977552968E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 -2.577442885E+00 1 1 0 -1 0 0 1 456.246264444E-03 1 1 0 -1 1 0 0 567.728297574E-03 1 1 0 1 0 0 2 -5.873034893E-03 1 1 0 1 0 0 4 0.000000000E+00 0 1 0 1 0 2 0 -20.731157979E-03 1 1 0 1 0 2 2 4.545198638E-06 1 1 0 1 0 4 0 2.407517524E-06 1 1 0 1 2 0 0 -18.846843577E-03 1 1 0 1 2 0 2 2.893718362E-06 1 1 0 1 2 2 0 2.134360113E-06 1 1 0 1 4 0 0 1.060651512E-06 1 1 0 1 4 0 2 -376.912898566E-12 1 2 0 1 0 0 2 0.000000000E-00 0 2 0 1 0 2 0 1.037173582E-03 1 0 0 0 0 0 0 0. 0 Maximum (obs-calc)/err: line 261 = 4.95257 Lines fitted = 1038 MICROWAVE RMS = 0.058924 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.085400 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 261: 5.0 676: -4.7 263: 4.6 515: -4.4 384: -4.2 757: 4.2 485: -4.1 805: 4.0 843: -4.0 42: 3.9 738: -3.8 925: -3.7 1084: -3.7 1028: 3.6 1039: 3.6 231: -3.6 423: -3.5 331: -3.4 902: 3.4 1004: 3.3 1083: -3.3 35: 3.2 268: 3.2 366: -3.0 1076: -2.9 871: 2.9 249: -2.9 957: 2.9 389: -2.8 845: 2.7 1077: -2.7 481: -2.7 1025: 2.7 361: -2.7 476: 2.5 1017: 2.5 1061: -2.5 407: -2.5 651: 2.5 916: -2.5 45: 2.5 181: -2.5 270: -2.5 34: -2.4 259: -2.4 1066: -2.4 570: -2.4 964: -2.4 138: 2.4 1010: 2.3 30 SINGULAR VALUES USED OUT OF 30, STANDARD DEVIATION = 0.11014334D+01 1038 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR CHANGE PREC 1 RHO1 29.183272963E-03 52.6877E-06 -0.33630D-09 0.12879D-05 RHO2 0.000000000E+00 2 BETA1 35.185653879E+00 50.7987E-03 -0.30051D-06 0.16280D-02 BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 5.533714802E+03 1.1526E-03 0.26953D-09 0.21584D-03 1 4 B 3.570878966E+03 386.8611E-06 -0.41818D-09 0.47223D-04 1 5 C 2.207219614E+03 196.7591E-06 -0.45588D-10 0.32471D-04 1 6 DELTA J 672.524398439E-03 171.1792E-06 -0.24573D-09 0.56059D-05 1 7 DELTA JK -736.981092492E-03 531.5064E-06 0.58680D-09 0.51067D-04 1 8 DELTA K 1.484288260E+00 2.8320E-03 0.24944D-08 0.31702D-03 1 9 DDELTA J 258.957378205E-03 78.6477E-06 -0.12762D-09 0.37372D-05 1 10 DDELTA K 546.862567365E-03 470.6009E-06 -0.13804D-09 0.66591D-04 1 11 PHI J 57.760450520E-06 45.3223E-06 -0.10603D-09 0.12130D-05 1 12 PHI JK 434.317423880E-06 182.1644E-06 0.32682D-09 0.14901D-04 1 PHI KJ 0.000000000E+00 1 13 PHI K 4.833506972E-03 3.3969E-03 0.55199D-08 0.37575D-03 1 14 PPHI J 38.048658325E-06 22.0416E-06 -0.53533D-10 0.76947D-06 1 15 PPHI JK 981.656201911E-06 133.6838E-06 -0.19604D-09 0.17480D-04 1 16 PPHI K 1.500190529E-03 614.2891E-06 0.38080D-09 0.86333D-04 1 17 1 0 1 0 0 0 746.016140698E+00 778.9853E-03 -0.18080D-05 0.43086D-01 1 18 2 0 1 0 0 0 -2.588265222E+00 59.4069E-03 -0.16561D-06 0.25298D-01 1 19 1 0-1 0 0 1 418.371649293E-03 60.1505E-03 0.33326D-06 0.24874D-02 1 20 1 0-1 1 0 0 564.539294221E-03 38.4402E-03 0.12957D-06 0.34889D-01 1 21 1 0 1 0 0 2 -6.840012432E-03 2.4656E-03 0.15181D-07 0.13152D-03 1 1 0 1 0 0 4 0.000000000E+00 1 22 1 0 1 0 2 0 -21.054008211E-03 1.3847E-03 -0.87959D-08 0.18626D-04 1 23 1 0 1 0 2 2 4.474180602E-06 492.4195E-09 -0.31699D-11 0.48372D-07 1 24 1 0 1 0 4 0 2.457644996E-06 179.3612E-09 0.11053D-11 0.48849D-08 1 25 1 0 1 2 0 0 -18.994156917E-03 699.9738E-06 -0.44870D-08 0.96972D-05 1 26 1 0 1 2 0 2 2.830784343E-06 190.7683E-09 -0.60607D-12 0.60479D-07 1 27 1 0 1 2 2 0 2.167158528E-06 122.2386E-09 0.75778D-12 0.27057D-08 1 28 1 0 1 4 0 0 1.067652077E-06 34.6099E-09 0.20186D-12 0.31683D-08 1 29 1 0 1 4 0 2 -371.030784960E-12 77.2971E-12 -0.14236D-15 0.23328D-10 1 2 0 1 0 0 2 0.000000000E+00 1 30 2 0 1 0 2 0 1.067306253E-03 68.7496E-06 -0.12813D-10 0.17117D-04 A 5.533714802E+03 1.1526E-03 5533.7148(12) B 3.570878966E+03 386.8611E-06 3570.87897(39) C 2.207219614E+03 196.7591E-06 2207.21961(20) DELTA J 672.524398439E-03 171.1792E-06 0.67252(17) DELTA JK -736.981092492E-03 531.5064E-06 -0.73698(53) DELTA K 1.484288260E+00 2.8320E-03 1.4843(28) DDELTA J 258.957378205E-03 78.6477E-06 0.258957(78) DDELTA K 546.862567365E-03 470.6009E-06 0.54686(47 PHI J 57.760450520E-06 45.3223E-06 0.000058(45) PHI JK 434.317423880E-06 182.1644E-06 0.00043(18) PHI KJ 0.000000000E+00 0.0 PHI K 4.833506972E-03 3.3969E-03 0.0048(34) PPHI J 38.048658325E-06 22.0416E-06 0.000038(22) PPHI JK 981.656201911E-06 133.6838E-06 0.00098(13) PPHI K 1.500190529E-03 614.2891E-06 0.00150(61) eps_1 MHz 746.016140698E+00 778.9853E-03 746.01(78) eps_1 /MHz B200_1 MHz -21.054008211E-03 1.3847E-03 -0.0211(14) B200_1 /MHz B020_1 MHz -6.840012432E-03 2.4656E-03 -0.0068(25) B020_1 /MHz B002_1 MHz -18.994156917E-03 699.9738E-06 -0.01899(70) B002_1 /MHz B220_1 kHz 4.474180602E-06 492.4195E-09 0.00447(29) B220_1 /kHz B202_1 kHz 2.167158528E-06 122.2386E-09 0.00217(12) B202_1 /kHz B022_1 kHz 2.830784343E-06 190.7683E-09 0.00283(19) B022_1 /kHz B400_1 kHz 2.457644996E-06 179.3612E-09 0.00246(18) B400_1 /kHz B040_1 kHz B040_1 /kHz B004_1 kHz 1.067652077E-06 34.6099E-09 0.001068(34) B004_1 /kHz B024_1 Hz -371.030784960E-12 77.2971E-12 -0.000371(77) B024_1 / Hz / eps_2 MHz -2.588265222E+00 59.4069E-03 -2.588(59) eps_2 /MHz B200_2 MHz 1.067306253E-03 68.7496E-06 0.001067(69) B200_2 /MHz B020_2 MHz B020_2 /MHz B220_2 MHz B220_2 /MHz / B010_1 MHz 418.371649293E-03 60.1505E-03 0.418(60) B010_1 /MHz B001_1 MHz 564.539294221E-03 38.4402E-03 0.564(38) B001_1 /MHz DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.2263062 0.0070603 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.1343302 0.0066943 ANGLES (A,1) 47.5336740 0.0537218 (B,1) 42.4663260 0.0537218 (C,1) 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) 161239.89 344.37 F-NUMBERS (F1,F2,F') (CM-1) 5.3783838 0.0114871 TORSIONAL ENERGY DIFFERENCES (MHz) -2230.2836 2.4519 ///////////////////////////////////////////////////////////////////////////////////////////////