pyruvic acid ground state 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 .027593 1 34.374 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 1000. 340000. 0.3 5535.46147 3583.40817 2204.85836 0.6748 -0.7784 1.499 0.2641 0.5529 0.00001 0.000 -0.000504 0.01127 0.00000901 0.000 0.002815 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 1 0 0 0 -241.038637929E+00 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 2 0 1 0 0 0 88.626888112E-03 1 ! IQ1,IQ2,MEG,KAP,JP,KP,PAR,IVAR (tunneling pars) 1 0 -1 0 0 1 -349.723263328E-03 1 1 0 -1 1 0 0 -286.878342767E-03 1 1 0 1 0 0 2 -9.020684973E-03 1 1 0 1 0 2 0 9.823846385E-03 1 1 0 1 0 2 2 599.446522594E-09 1 1 0 1 0 4 0 -637.273853674E-09 1 1 0 1 2 0 0 5.691716639E-03 1 1 0 1 2 2 0 -532.534932006E-09 1 1 0 1 4 0 0 -218.184849809E-09 1 1 0 1 4 0 2 -218.184849809E-12 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 4 3 4 2 12958.884300 0.0 0.002000 ! IS1,IS2,JQ,NQ,J,NN,FREQ,BLE,ER 0 0 2 4 2 1 11081.753400 0.0 0.002000 0 0 3 4 3 1 12795.770500 0.0 0.002000 0 0 4 4 4 1 15592.309400 0.0 0.002000 0 0 5 5 5 4 9896.470000 0.0 0.100000 0 0 7 5 7 4 20678.440000 0.0 0.100000 0 0 48 5 48 4 198287.419190 0.0 0.050000 0 0 49 5 49 4 202568.412530 0.0 0.050000 0 0 55 5 55 4 228248.070020 0.0 0.050000 0 0 56 5 56 4 232527.139530 0.0 0.050000 0 0 57 5 57 4 236805.574440 0.0 0.050000 0 0 7 7 7 6 11154.860000 0.0 0.100000 0 0 9 7 9 6 22993.300000 0.0 0.100000 0 0 41 7 41 6 163494.416780 0.0 0.050000 0 0 48 7 48 6 193483.513280 0.0 0.050000 0 0 50 7 50 6 202047.853320 0.0 0.050000 0 0 56 7 56 6 227731.384510 0.0 0.050000 0 0 57 7 57 6 232010.427930 0.0 0.050000 0 0 58 7 58 6 236289.161660 0.0 0.050000 0 0 10 9 10 8 18314.410000 0.0 0.100000 0 0 11 9 11 8 24899.730000 0.0 0.100000 0 0 42 9 42 8 162918.626340 0.0 0.050000 0 0 49 9 49 8 192925.882540 0.0 0.050000 0 0 50 9 50 8 197210.132790 0.0 0.050000 0 0 52 9 52 8 205777.016010 0.0 0.050000 0 0 54 9 54 8 214341.757630 0.0 0.050000 0 0 58 9 58 8 231465.106330 0.0 0.050000 0 0 60 9 60 8 240023.831780 0.0 0.050000 0 0 11 11 11 10 12512.180000 0.0 0.100000 0 0 12 11 12 10 19261.350000 0.0 0.100000 0 0 13 11 13 10 26416.990000 0.0 0.100000 0 0 43 11 43 10 162297.209610 0.0 0.050000 0 0 51 11 51 10 196618.211980 0.0 0.050000 0 0 53 11 53 10 205190.065420 0.0 0.050000 0 0 55 11 55 10 213759.279370 0.0 0.050000 0 0 56 11 56 10 218042.847910 0.0 0.050000 0 0 56 14 56 11 213142.209810 0.0 0.050000 0 0 59 11 59 10 230889.763660 0.0 0.050000 0 0 60 11 60 10 235170.888270 0.0 0.050000 0 0 13 13 13 12 12723.070000 0.0 0.100000 0 0 14 13 14 12 19854.520000 0.0 0.100000 0 0 15 13 15 12 27561.280000 0.0 0.100000 0 0 45 16 45 13 160903.985070 0.0 0.050000 0 0 45 13 45 12 165926.528330 0.0 0.050000 0 0 47 13 47 12 174521.689500 0.0 0.050000 0 0 51 13 51 12 191696.758940 0.0 0.050000 0 0 54 13 54 12 204566.842830 0.0 0.050000 0 0 55 16 55 13 203905.184630 0.0 0.050000 0 0 57 13 57 12 217428.574880 0.0 0.050000 0 0 59 13 59 12 225998.801840 0.0 0.050000 0 0 61 16 61 13 229642.936610 0.0 0.050000 0 0 15 15 15 14 12682.970000 0.0 0.100000 0 0 16 15 16 14 20126.090000 0.0 0.100000 0 0 17 15 17 14 28348.400000 0.0 0.100000 0 0 46 18 46 15 160124.750810 0.0 0.050000 0 0 47 15 47 14 169517.755880 0.0 0.050000 0 0 48 15 48 14 173821.672480 0.0 0.050000 0 0 52 15 52 14 191020.852790 0.0 0.050000 0 0 54 15 54 14 199611.687590 0.0 0.050000 0 0 56 18 56 15 203203.078560 0.0 0.050000 0 0 56 15 56 14 208197.578860 0.0 0.050000 0 0 57 15 57 14 212488.763240 0.0 0.050000 0 0 62 15 62 14 233928.990340 0.0 0.050000 0 0 63 15 63 14 238214.256630 0.0 0.050000 0 0 17 17 17 16 12432.850000 0.0 0.100000 0 0 18 17 18 16 20107.480000 0.0 0.100000 0 0 19 17 19 16 28795.130000 0.0 0.100000 0 0 54 17 54 16 194603.162890 0.0 0.050000 0 0 55 20 55 17 193843.746930 0.0 0.050000 0 0 56 20 56 17 198151.975500 0.0 0.050000 0 0 57 20 57 17 202458.068270 0.0 0.050000 0 0 62 17 62 16 228968.392160 0.0 0.050000 0 0 63 17 63 16 233258.175910 0.0 0.050000 0 0 64 17 64 16 237546.855560 0.0 0.050000 0 0 19 19 19 18 12011.450000 0.0 0.100000 0 0 20 19 20 18 19830.430000 0.0 0.100000 0 0 21 19 21 18 28920.290000 0.0 0.100000 0 0 48 19 48 18 163615.721820 0.0 0.050000 0 0 56 22 56 19 193035.976710 0.0 0.050000 0 0 57 22 57 19 197353.197460 0.0 0.050000 0 0 58 22 58 19 201667.698820 0.0 0.050000 0 0 59 22 59 19 205979.817530 0.0 0.050000 0 0 63 19 63 18 228257.364670 0.0 0.050000 0 0 64 19 64 18 232551.764400 0.0 0.050000 0 0 65 19 65 18 236844.754720 0.0 0.050000 0 0 66 19 66 18 241136.396010 0.0 0.050000 0 0 21 21 21 20 11455.540000 0.0 0.100000 0 0 22 21 22 20 19327.440000 0.0 0.100000 0 0 23 21 23 20 28744.930000 0.0 0.100000 0 0 49 21 49 20 162725.850920 0.0 0.050000 0 0 50 21 50 20 167067.374880 0.0 0.050000 0 0 50 24 50 21 161768.224630 0.0 0.050000 0 0 57 24 57 21 192176.942980 0.0 0.050000 0 0 59 24 59 21 200829.258160 0.0 0.050000 0 0 60 24 60 21 205150.788450 0.0 0.050000 0 0 61 21 61 20 214597.160090 0.0 0.050000 0 0 64 21 64 20 227508.103680 0.0 0.050000 0 0 66 21 66 20 236106.309250 0.0 0.050000 0 0 23 23 23 22 10799.540000 0.0 0.100000 0 0 24 23 24 22 18631.980000 0.0 0.100000 0 0 25 23 25 22 28292.770000 0.0 0.100000 0 0 51 26 51 23 160737.652410 0.0 0.050000 0 0 51 23 51 22 166127.068960 0.0 0.050000 0 0 58 26 58 23 191263.064930 0.0 0.050000 0 0 61 23 61 22 209469.426300 0.0 0.050000 0 0 63 26 63 23 212927.254240 0.0 0.050000 0 0 63 23 63 22 218098.794500 0.0 0.050000 0 0 65 23 65 22 226718.640840 0.0 0.050000 0 0 66 23 66 22 231025.190170 0.0 0.050000 0 0 25 25 25 24 10075.100000 0.0 0.100000 0 0 26 25 26 24 17778.010000 0.0 0.100000 0 0 27 25 27 24 27589.960000 0.0 0.100000 0 0 53 25 53 24 169489.145080 0.0 0.050000 0 0 54 25 54 24 173854.849120 0.0 0.050000 0 0 60 28 60 25 194645.872420 0.0 0.050000 0 0 61 25 61 24 204272.316570 0.0 0.050000 0 0 62 25 62 24 208601.478700 0.0 0.050000 0 0 62 28 62 25 203341.561990 0.0 0.050000 0 0 67 25 67 24 230201.074860 0.0 0.050000 0 0 68 25 68 24 234513.040210 0.0 0.050000 0 0 69 25 69 24 238822.587610 0.0 0.050000 0 0 27 27 27 26 9310.490000 0.0 0.100000 0 0 28 27 28 26 16799.680000 0.0 0.100000 0 0 29 27 29 26 26665.200000 0.0 0.100000 0 0 62 30 62 27 197994.416460 0.0 0.050000 0 0 63 30 63 27 202355.026130 0.0 0.050000 0 0 68 27 68 26 229333.644560 0.0 0.050000 0 0 69 27 69 26 233654.123610 0.0 0.050000 0 0 70 27 70 26 237971.824420 0.0 0.050000 0 0 29 29 29 28 8530.180000 0.0 0.100000 0 0 30 29 30 28 15730.400000 0.0 0.100000 0 0 31 29 31 28 25549.220000 0.0 0.100000 0 0 54 29 54 28 162863.249490 0.0 0.050000 0 0 55 29 55 28 167284.580580 0.0 0.050000 0 0 55 32 55 29 161605.871750 0.0 0.050000 0 0 61 29 61 28 193628.226370 0.0 0.050000 0 0 62 32 62 29 192546.360270 0.0 0.050000 0 0 63 32 63 29 196931.120960 0.0 0.050000 0 0 69 29 69 28 228420.364470 0.0 0.050000 0 0 70 29 70 28 232750.930160 0.0 0.050000 0 0 32 31 32 30 14602.210000 0.0 0.100000 0 0 33 31 33 30 24274.610000 0.0 0.100000 0 0 56 31 56 30 166058.421170 0.0 0.050000 0 0 56 34 56 31 160250.173090 0.0 0.050000 0 0 63 34 63 31 191395.466400 0.0 0.050000 0 0 64 31 64 30 201308.965960 0.0 0.050000 0 0 65 31 65 30 205680.737400 0.0 0.050000 0 0 67 31 67 30 214407.031020 0.0 0.050000 0 0 68 31 68 30 218762.294650 0.0 0.050000 0 0 70 31 70 30 227458.826310 0.0 0.050000 0 0 34 33 34 32 13444.780000 0.0 0.100000 0 0 35 33 35 32 22875.000000 0.0 0.100000 0 0 58 36 58 33 163319.273970 0.0 0.050000 0 0 58 33 58 32 169213.477870 0.0 0.050000 0 0 59 36 59 33 167832.743930 0.0 0.050000 0 0 64 33 64 32 195801.649360 0.0 0.050000 0 0 68 33 68 32 213350.545030 0.0 0.050000 0 0 69 33 69 32 217721.273110 0.0 0.050000 0 0 36 35 36 34 12284.710000 0.0 0.100000 0 0 37 35 37 34 21384.430000 0.0 0.100000 0 0 59 38 59 35 161786.941470 0.5 0.050000 0 0 59 37 59 36 161786.941470 -0.5 0.050000 0 0 64 35 64 34 190170.513380 0.0 0.050000 0 0 65 35 65 34 194601.400330 0.0 0.050000 0 0 67 35 67 34 203434.388540 0.0 0.050000 0 0 38 37 38 36 11144.870000 0.0 0.100000 0 0 39 37 39 36 19836.380000 0.0 0.100000 0 0 60 40 60 37 160130.355640 0.0 0.050000 0 0 40 39 40 38 10044.030000 0.0 0.100000 0 0 41 39 41 38 18262.930000 0.0 0.100000 0 0 62 39 62 38 169333.325450 0.0 0.050000 0 0 63 39 63 38 173898.133600 0.0 0.050000 0 0 63 42 63 39 167660.980730 0.0 0.050000 0 0 68 39 68 38 196443.724130 0.0 0.050000 0 0 70 39 70 38 205361.331810 0.0 0.050000 0 0 42 41 42 40 8996.740000 0.0 0.100000 0 0 43 41 43 40 16693.660000 0.0 0.100000 0 0 64 44 64 41 165854.913110 0.0 0.050000 0 0 45 43 45 42 15154.880000 0.0 0.050000 0 0 47 45 47 44 13668.900000 0.0 0.050000 0 0 2 1 1 1 11062.412000 0.0 0.002000 0 0 2 1 1 1 11062.410000 0.0 0.100000 0 0 2 2 1 1 12150.609800 0.0 0.002000 0 0 3 2 2 1 16106.524000 0.0 0.002000 0 0 3 1 2 1 15651.650000 0.0 0.100000 0 0 3 1 2 1 15651.611500 0.0 0.002000 0 0 4 1 3 1 19943.190000 0.0 0.100000 0 0 5 1 4 1 24256.040000 0.0 0.100000 0 0 6 1 5 1 28624.720000 0.0 0.100000 0 0 7 1 6 1 33019.970000 0.0 0.100000 0 0 8 1 7 1 37424.740000 0.0 0.100000 0 0 38 1 37 1 169678.198420 0.0 0.050000 0 0 39 1 38 1 174085.248750 0.0 0.050000 0 0 43 1 42 1 191711.872530 0.0 0.050000 0 0 44 1 43 1 196118.143420 0.0 0.050000 0 0 45 1 44 1 200524.267940 0.0 0.050000 0 0 46 1 45 1 204930.228920 0.0 0.050000 0 0 47 1 46 1 209336.047710 0.0 0.050000 0 0 51 1 50 1 226957.508560 0.0 0.050000 0 0 52 1 51 1 231362.437150 0.0 0.050000 0 0 53 1 52 1 235767.155580 0.0 0.050000 0 0 54 1 53 1 240171.698320 0.0 0.050000 0 0 64 1 63 1 284206.047100 0.0 0.050000 0 0 65 1 64 1 288608.284650 0.0 0.050000 0 0 70 1 69 1 310615.888620 0.0 0.050000 0 0 2 3 1 3 12955.948700 0.0 0.002000 0 0 2 3 1 3 12955.950000 0.0 0.100000 0 0 2 2 1 2 10198.263800 0.0 0.002000 0 0 3 2 2 2 15018.320000 0.0 0.100000 0 0 3 2 2 2 15018.332800 0.0 0.002000 0 0 3 3 2 3 19024.300000 0.0 0.100000 0 0 4 2 3 2 19645.040000 0.0 0.100000 0 0 4 3 3 3 24461.450000 0.0 0.100000 0 0 5 3 4 3 29117.110000 0.0 0.100000 0 0 5 2 4 2 24147.600000 0.0 0.100000 0 0 6 2 5 2 28590.300000 0.0 0.100000 0 0 6 3 5 3 33319.770000 0.0 0.100000 0 0 7 2 6 2 33009.890000 0.0 0.100000 0 0 7 3 6 3 37508.060000 0.0 0.100000 0 0 8 2 7 2 37421.900000 0.0 0.100000 0 0 35 3 34 3 160740.538320 0.0 0.050000 0 0 37 3 36 3 169554.767950 0.0 0.050000 0 0 38 3 37 3 173961.677450 0.0 0.050000 0 0 42 3 41 3 191587.930940 0.0 0.050000 0 0 43 3 42 3 195994.127540 0.0 0.050000 0 0 44 3 43 3 200400.165390 0.0 0.050000 0 0 45 3 44 3 204806.041240 0.0 0.050000 0 0 46 3 45 3 209211.754660 0.0 0.050000 0 0 47 3 46 3 213617.287020 0.0 0.050000 0 0 48 3 47 3 218022.663750 0.0 0.050000 0 0 51 3 50 3 231237.730280 0.0 0.050000 0 0 52 3 51 3 235642.378500 0.0 0.050000 0 0 53 3 52 3 240046.854400 0.0 0.050000 0 0 63 3 62 3 284080.283470 0.0 0.050000 0 0 64 3 63 3 288482.476950 0.0 0.050000 0 0 69 3 68 3 310489.621540 0.0 0.050000 0 0 3 4 2 4 17365.630200 0.0 0.002000 0 0 4 5 3 5 25923.450000 0.0 0.100000 0 0 4 4 3 4 22739.700000 0.0 0.100000 0 0 5 4 4 4 27812.890000 0.0 0.100000 0 0 5 5 4 5 32296.970000 0.0 0.100000 0 0 6 4 5 4 32609.590000 0.0 0.100000 0 0 7 4 6 4 37207.030000 0.0 0.100000 0 0 34 5 33 5 160619.440580 0.0 0.050000 0 0 36 5 35 5 169433.089320 0.0 0.050000 0 0 37 5 36 5 173839.801620 0.0 0.050000 0 0 41 5 40 5 191465.225860 0.0 0.050000 0 0 42 5 41 5 195871.224320 0.0 0.050000 0 0 43 5 42 5 200277.122940 0.0 0.050000 0 0 44 5 43 5 204682.817590 0.0 0.050000 0 0 45 5 44 5 209088.373570 0.0 0.050000 0 0 46 5 45 5 213493.752340 0.0 0.050000 0 0 47 5 46 5 217898.989620 0.0 0.050000 0 0 49 5 48 5 226708.935890 0.0 0.050000 0 0 50 5 49 5 231113.644270 0.0 0.050000 0 0 51 5 50 5 235518.170700 0.0 0.050000 0 0 52 5 51 5 239922.485960 0.0 0.050000 0 0 62 5 61 5 283954.751160 0.0 0.050000 0 0 63 5 62 5 288356.773560 0.0 0.050000 0 0 68 5 67 5 310363.412970 0.0 0.050000 0 0 4 7 3 7 24604.350000 0.0 0.100000 0 0 33 7 32 7 160503.572730 0.0 0.050000 0 0 35 7 34 7 169315.973200 0.0 0.050000 0 0 36 7 35 7 173722.132590 0.0 0.050000 0 0 40 7 39 7 191345.647300 0.0 0.050000 0 0 41 7 40 7 195751.291820 0.0 0.050000 0 0 42 7 41 7 200156.804000 0.0 0.050000 0 0 43 7 42 7 204562.191400 0.0 0.050000 0 0 44 7 43 7 208967.451990 0.0 0.050000 0 0 45 7 44 7 213372.515980 0.0 0.050000 0 0 46 7 45 7 217777.472830 0.0 0.050000 0 0 48 7 47 7 226586.883630 0.0 0.050000 0 0 49 7 48 7 230991.340130 0.0 0.050000 0 0 50 7 49 7 235395.545540 0.0 0.050000 0 0 51 7 50 7 239799.749330 0.0 0.050000 0 0 61 7 60 7 283830.062870 0.0 0.050000 0 0 67 7 66 7 310237.741650 0.0 0.050000 0 0 32 9 31 9 160398.239390 0.0 0.050000 0 0 34 9 33 9 169207.604690 0.0 0.050000 0 0 35 9 34 9 173612.420540 0.0 0.050000 0 0 39 9 38 9 191232.032550 0.0 0.050000 0 0 40 9 39 9 195636.862900 0.0 0.050000 0 0 41 9 40 9 200041.654410 0.0 0.050000 0 0 42 9 41 9 204446.344270 0.0 0.050000 0 0 43 9 42 9 208850.950590 0.0 0.050000 0 0 44 9 43 9 213255.457870 0.0 0.050000 0 0 45 9 44 9 217659.885160 0.0 0.050000 0 0 47 9 46 9 226468.411670 0.0 0.050000 0 0 48 9 47 9 230872.310320 0.0 0.050000 0 0 49 9 48 9 235276.160330 0.0 0.050000 0 0 50 9 49 9 239679.906000 0.0 0.050000 0 0 60 9 59 9 283707.103900 0.0 0.050000 0 0 66 9 65 9 310113.350760 0.0 0.050000 0 0 31 11 30 11 160312.418790 0.0 0.050000 0 0 33 11 32 11 169115.241520 0.0 0.050000 0 0 34 11 33 11 173517.301430 0.0 0.050000 0 0 38 11 37 11 191128.625640 0.0 0.050000 0 0 39 11 38 11 195531.894680 0.0 0.050000 0 0 40 11 39 11 199935.240510 0.0 0.050000 0 0 41 11 40 11 204338.640260 0.0 0.050000 0 0 43 11 42 11 213145.516600 0.0 0.050000 0 0 44 11 43 11 217548.886070 0.0 0.050000 0 0 46 11 45 11 226355.575870 0.0 0.050000 0 0 47 11 46 11 230758.730970 0.0 0.050000 0 0 48 11 47 11 235161.863620 0.0 0.050000 0 0 49 11 48 11 239564.922570 0.0 0.050000 0 0 59 11 58 11 283586.953270 0.0 0.050000 0 0 60 11 59 11 287988.199000 0.0 0.050000 0 0 65 11 64 11 309991.061250 0.0 0.050000 0 0 30 13 29 13 160262.610310 0.0 0.050000 0 0 32 13 31 13 169051.116010 0.0 0.050000 0 0 33 13 32 13 173447.568370 0.0 0.050000 0 0 37 13 36 13 191042.441010 0.0 0.050000 0 0 38 13 37 13 195442.689880 0.0 0.050000 0 0 39 13 38 13 199843.325980 0.0 0.050000 0 0 40 13 39 13 204244.315290 0.0 0.050000 0 0 41 13 40 13 208645.503280 0.0 0.050000 0 0 42 13 41 13 213046.946900 0.0 0.050000 0 0 43 13 42 13 217448.529310 0.0 0.050000 0 0 45 13 44 13 226251.997090 0.0 0.050000 0 0 46 13 45 13 230653.813470 0.0 0.050000 0 0 47 13 46 13 235055.665680 0.0 0.050000 0 0 48 13 47 13 239457.430620 0.0 0.050000 0 0 58 13 57 13 283471.093720 0.0 0.050000 0 0 59 13 58 13 287871.704480 0.0 0.050000 0 0 64 13 63 13 309871.955120 0.0 0.050000 0 0 29 15 28 15 160281.570300 0.5 0.050000 0 0 29 16 28 16 160281.570300 -0.5 0.050000 0 0 31 15 30 15 169038.780210 0.0 0.050000 0 0 32 15 31 15 173423.264350 0.0 0.050000 0 0 36 15 35 15 190985.033850 0.0 0.050000 0 0 37 15 36 15 195379.493480 0.0 0.050000 0 0 38 15 37 15 199775.044710 0.0 0.050000 0 0 39 15 38 15 204171.505690 0.0 0.050000 0 0 40 15 39 15 208568.703020 0.0 0.050000 0 0 41 15 40 15 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