2,2 Dichloropropane: 37Cl,35Cl gs Thu May 26 09:42:49 2011 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 2 1 2 1 1 1 0 1 1 1 9969.5674 0.0002 0.002 2: 2 1 2 3 2 1 0 1 3 2 9971.0344 -0.0016 0.002 3: 2 1 2 3 4 1 0 1 3 4 9972.3679 -0.0017 0.002 -0.0017 0.50 4: 2 1 2 3 4 1 0 1 3 4 9972.3679 -0.0017 0.002 -0.0017 0.50 5: 2 1 2 1 3 1 0 1 3 2 9973.4380 -0.0011 0.002 6: 2 1 2 2 2 1 0 1 2 2 9974.1471 0.0009 0.002 7: 2 1 2 3 2 1 0 1 1 1 9976.5523 -0.0005 0.002 8: 2 1 2 3 3 1 0 1 1 2 9978.9324 -0.0025 0.002 9: 2 1 2 0 2 1 0 1 0 1 9981.0440 -0.0017 0.002 10: 2 1 2 1 2 1 0 1 3 2 9981.0808 -0.0016 0.002 11: 2 1 2 3 1 1 0 1 3 2 9982.7442 -0.0002 0.002 12: 2 1 2 2 4 1 0 1 2 3 9983.1167 -0.0006 0.002 13: 2 1 2 3 3 1 0 1 3 3 9983.3105 0.0008 0.002 14: 2 1 2 3 5 1 0 1 3 4 9984.4252 -0.0009 0.002 15: 2 1 2 2 2 1 0 1 2 1 9984.4652 -0.0020 0.002 16: 2 1 2 0 2 1 0 1 1 1 9984.9950 -0.0009 0.002 17: 2 1 2 3 4 1 0 1 3 3 9985.6394 0.0006 0.002 18: 2 1 2 1 2 1 0 1 1 1 9986.5987 -0.0005 0.002 19: 2 1 2 1 2 1 0 1 1 1 9986.5988 -0.0004 0.002 20: 2 1 2 3 2 1 0 1 1 2 9988.5750 -0.0017 0.002 21: 2 1 2 1 1 1 0 1 1 0 9989.1870 -0.0011 0.002 22: 2 1 2 1 3 1 0 1 1 2 9990.9782 -0.0016 0.002 23: 2 1 2 0 2 1 0 1 2 2 9991.6132 0.0002 0.002 24: 2 1 2 3 2 1 0 1 3 3 9992.9545 0.0030 0.002 25: 2 1 2 1 3 1 0 1 3 3 9995.3564 0.0018 0.002 26: 2 1 2 3 1 1 0 1 1 2 10000.2840 -0.0011 0.002 ! 27: 3 0 3 3 6 2 1 2 3 5 12405.6385 -0.0003 0.002 28: 3 0 3 3 3 2 1 2 3 2 12398.5865 -0.0037 0.002 29: 3 0 3 3 4 2 1 2 3 4 12398.8542 -0.0009 0.002 30: 3 0 3 3 5 2 1 2 3 5 12392.1768 -0.0017 0.002 31: 3 0 3 3 0 2 1 2 3 1 12408.0726 -0.0019 0.002 32: 3 0 3 3 3 2 1 2 3 3 12408.2314 -0.0006 0.002 33: 3 0 3 3 2 2 1 2 3 2 12409.7456 -0.0012 0.002 ! 34: 2 2 0 3 1 1 1 1 3 2 13366.0376 -0.0029 0.002 35: 2 2 0 3 1 1 1 1 2 2 13367.7534 -0.0019 0.002 36: 2 2 0 1 2 1 1 1 3 2 13368.1006 0.0005 0.002 37: 2 2 0 1 2 1 1 1 1 1 13368.2432 -0.0033 0.002 38: 2 2 0 3 5 1 1 1 3 4 13374.4358 -0.0006 0.002 39: 2 2 0 1 3 1 1 1 1 2 13376.9552 0.0002 0.002 40: 2 2 0 2 1 1 1 1 1 1 13378.7339 0.0013 0.002 41: 2 2 0 2 3 1 1 1 2 2 13380.2697 0.0011 0.002 42: 2 2 0 1 1 1 1 1 1 0 13387.2466 0.0048 0.002 43: 2 2 0 3 4 1 1 1 3 4 13387.3521 -0.0026 0.002 44: 2 2 0 3 4 1 1 1 3 3 13387.8619 -0.0044 0.002 45: 2 2 0 3 3 1 1 1 3 2 13388.8623 -0.0033 0.002 46: 2 2 0 2 2 1 1 1 0 1 13389.2903 0.0001 0.002 47: 2 2 0 3 3 1 1 1 2 3 13389.4930 0.0004 0.002 48: 2 2 0 3 3 1 1 1 3 3 13390.4107 -0.0007 0.002 49: 2 2 0 3 3 1 1 1 2 2 13390.5772 -0.0031 0.002 ! 50: 2 2 1 1 2 1 1 0 3 3 13018.1490 -0.0006 0.002 51: 2 2 1 3 1 1 1 0 1 2 13020.5596 0.0007 0.002 52: 2 2 1 1 3 1 1 0 3 3 13025.2716 -0.0014 0.002 53: 2 2 1 2 0 1 1 0 2 1 13027.1030 -0.0005 0.002 54: 2 2 1 2 1 1 1 0 2 1 13027.1800 0.0019 0.002 55: 2 2 1 3 2 1 1 0 3 3 13027.6495 0.0003 0.002 56: 2 2 1 0 2 1 1 0 2 2 13029.2265 -0.0004 0.002 57: 2 2 1 1 3 1 1 0 1 2 13029.6254 -0.0002 0.002 58: 2 2 1 1 1 1 1 0 1 0 13031.1908 -0.0003 0.002 59: 2 2 1 3 2 1 1 0 1 2 13032.0019 0.0001 0.002 60: 2 2 1 3 4 1 1 0 3 3 13034.7613 -0.0011 0.002 61: 2 2 1 2 2 1 1 0 2 1 13035.9777 0.0000 0.002 62: 2 2 1 3 5 1 1 0 3 4 13036.3608 -0.0025 0.002 63: 2 2 1 3 3 1 1 0 3 3 13037.0957 -0.0008 0.002 64: 2 2 1 2 4 1 1 0 2 3 13037.8198 -0.0038 0.002 65: 2 2 1 2 3 1 1 0 2 2 13037.9048 0.0009 0.002 66: 2 2 1 2 1 1 1 0 2 2 13037.9453 -0.0005 0.002 67: 2 2 1 3 1 1 1 0 3 2 13038.5920 0.0003 0.002 68: 2 2 1 0 2 1 1 0 0 1 13039.8457 0.0004 0.002 69: 2 2 1 1 2 1 1 0 3 2 13040.5346 -0.0004 0.002 70: 2 2 1 3 3 1 1 0 1 2 13041.4484 -0.0007 0.002 71: 2 2 1 3 2 1 1 0 1 1 13044.2880 0.0000 0.002 72: 2 2 1 2 2 1 1 0 2 2 13046.7442 -0.0012 0.002 73: 2 2 1 1 3 1 1 0 3 2 13047.6577 -0.0007 0.002 74: 2 2 1 3 4 1 1 0 3 4 13048.1938 -0.0003 0.002 75: 2 2 1 3 2 1 1 0 3 2 13050.0341 -0.0004 0.002 76: 2 2 1 1 1 1 1 0 1 1 13051.0846 -0.0013 0.002 ! 77: 3 1 3 3 5 2 0 2 3 5 14070.3906 -0.0024 0.002 78: 3 1 3 3 3 2 0 2 3 2 14077.3837 -0.0008 0.002 79: 3 1 3 3 4 2 0 2 3 4 14077.6445 -0.0015 0.002 80: 3 1 3 3 4 2 0 2 3 3 14080.1441 -0.0011 0.002 81: 3 1 3 2 3 2 0 2 2 2 14081.3891 -0.0011 0.002 82: 3 1 3 1 4 2 0 2 1 3 14081.9867 -0.0014 0.002 83: 3 1 3 1 2 2 0 2 1 1 14082.4555 -0.0017 0.002 84: 3 1 3 2 4 2 0 2 2 3 14082.5755 -0.0002 0.002 85: 3 1 3 2 5 2 0 2 2 4 14082.9354 -0.0006 0.002 86: 3 1 3 3 5 2 0 2 3 4 14083.3049 -0.0011 0.002 87: 3 1 3 3 6 2 0 2 3 5 14084.7432 -0.0011 0.002 88: 3 1 3 3 3 2 0 2 3 3 14087.6548 -0.0001 0.002 89: 3 1 3 3 2 2 0 2 3 2 14089.3602 -0.0013 0.002 ! 90: 3 2 1 3 0 2 1 2 3 1 18363.0159 0.0017 0.002 91: 3 2 1 3 1 2 1 2 3 1 18363.6903 0.0016 0.002 92: 3 2 1 3 2 2 1 2 3 1 18364.6521 0.0031 0.002 93: 3 2 1 1 3 2 1 2 1 2 18365.4939 0.0005 0.002 94: 3 2 1 3 2 2 1 2 1 2 18366.3115 0.0004 0.002 95: 3 2 1 0 3 2 1 2 0 2 18367.4477 0.0013 0.002 96: 3 2 1 3 6 2 1 2 3 5 18371.6370 0.0005 0.002 97: 3 2 1 3 5 2 1 2 3 5 18374.1190 0.0037 0.002 98: 3 2 1 1 4 2 1 2 1 3 18374.7815 0.0005 0.002 99: 3 2 1 2 5 2 1 2 2 4 18377.3880 0.0004 0.002 100: 3 2 1 3 3 2 1 2 3 2 18378.4730 0.0021 0.002 101: 3 2 1 1 2 2 1 2 1 1 18385.8813 -0.0008 0.002 102: 3 2 1 3 5 2 1 2 3 4 18386.1727 0.0009 0.002 103: 3 2 1 3 4 2 1 2 3 4 18387.0607 0.0011 0.002 104: 3 2 1 3 3 2 1 2 3 3 18388.1130 0.0003 0.002 105: 3 2 1 2 3 2 1 2 2 2 18388.4692 0.0005 0.002 106: 3 2 1 3 4 2 1 2 3 3 18389.3887 0.0000 0.002 ! 107: 4 0 4 3 6 3 1 3 3 6 16971.4039 -0.0004 0.002 108: 4 0 4 2 4 3 1 3 2 4 16973.5587 0.0000 0.002 109: 4 0 4 2 3 3 1 3 0 3 16973.8070 0.0000 0.002 110: 4 0 4 3 3 3 1 3 1 3 16976.9208 0.0002 0.002 111: 4 0 4 3 5 3 1 3 3 5 16978.5192 -0.0005 0.002 112: 4 0 4 3 2 3 1 3 3 1 16981.4854 -0.0006 0.002 113: 4 0 4 3 3 3 1 3 3 2 16981.9636 -0.0001 0.002 114: 4 0 4 3 4 3 1 3 3 3 16982.2440 -0.0005 0.002 115: 4 0 4 3 7 3 1 3 3 6 16985.7138 0.0005 0.002 116: 4 0 4 3 4 3 1 3 3 4 16989.7546 0.0003 0.002 117: 4 0 4 1 5 3 1 3 3 5 16993.3434 0.0009 0.002 118: 4 0 4 3 3 3 1 3 3 3 16993.9401 -0.0006 0.002 119: 4 0 4 2 3 3 1 3 2 3 16995.3676 -0.0004 0.002 120: 4 0 4 1 4 3 1 3 2 4 16996.6423 0.0009 0.002 ! 121: 4 1 4 3 6 3 0 3 3 6 18101.1819 -0.0007 0.002 122: 4 1 4 3 5 3 0 3 3 5 18107.0420 -0.0012 0.002 123: 4 1 4 3 4 3 0 3 3 3 18111.2798 -0.0013 0.002 124: 4 1 4 3 5 3 0 3 3 4 18112.4216 -0.0016 0.002 125: 4 1 4 2 4 3 0 3 2 3 18112.8396 -0.0011 0.002 126: 4 1 4 1 3 3 0 3 1 2 18113.2382 -0.0013 0.002 127: 4 1 4 2 3 3 0 3 2 2 18114.0969 -0.0020 0.002 128: 4 1 4 2 5 3 0 3 2 4 18114.1699 -0.0015 0.002 129: 4 1 4 1 5 3 0 3 1 4 18114.4469 -0.0018 0.002 130: 4 1 4 0 4 3 0 3 0 3 18116.0133 -0.0020 0.002 131: 4 1 4 1 5 3 0 3 2 4 18116.1406 -0.0019 0.002 132: 4 1 4 3 7 3 0 3 3 6 18116.3574 -0.0014 0.002 133: 4 1 4 3 4 3 0 3 3 4 18118.3293 0.0003 0.002 134: 4 1 4 3 2 3 0 3 3 2 18118.6405 -0.0027 0.002 135: 4 1 4 3 1 3 0 3 3 1 18119.2134 -0.0018 0.002 136: 4 1 4 3 3 3 0 3 3 3 18123.7722 -0.0005 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT: 10000 A /MHz [3641.284204202] 1 20000 B /MHz [2408.886034173] 2 30000 C /MHz [2113.88649885] 3 200 DJ /kHz [ 0.400974616] 4 1100 DJK /kHz [-0.185340795] 5 2000 DK /kHz [ 0.831402432] 6 40100 dJ /kHz [ 0.07995641] 7 41000 dK /kHz [ 0.154487904] 8 300 HJ /Hz [ 0.000098048422] 9 1200 HJK /Hz [ 0.000252349509] 10 2100 HKJ /Hz [-0.001384270889] 11 3000 HK /Hz [ 0.001846558844] 12 40200 hJ /Hz [ 0.00004047783] 13 110010000 chi.aa*3/2 /MHz -51.9054(39) 14 220010000 chi.aa*3/2 /MHz -47.0225(44) 15 110040000 chi(b-c)/4 /MHz -10.06753(76) 16 220040000 chi(b-c)/4 /MHz -6.91691(96) 17 110610000 chi.ab /MHz 51.96(23) 18 220610000 chi.ab /MHz -39.37(28) 19 10010000 M.aa {+IMJ /MHz [ 0.0008351] 20 -20010000 M.aa {+IMJ /MHz [ 0.000658192416] = 0.78816 * 20 10020000 M.bb {+IMJ /MHz [ 0.0008303] 21 -20020000 M.bb {+IMJ /MHz [ 0.000654409248] = 0.78816 * 21 10030000 M.cc {+IMJ /MHz [ 0.0010495] 22 -20030000 M.cc {+IMJ /MHz [ 0.00082717392] = 0.78816 * 22 MICROWAVE AVG = -0.000535 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001531 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.76537 0.76536 distinct frequency lines in fit: 135 distinct parameters of fit: 6 for standard parameter errors previous errors are multiplied by: 0.782957 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: 10000 A /MHz [3641.284204202] 1 20000 B /MHz [2408.886034173] 2 30000 C /MHz [2113.88649885] 3 200 DJ /kHz [ 0.400974616] 4 1100 DJK /kHz [-0.185340795] 5 2000 DK /kHz [ 0.831402432] 6 40100 dJ /kHz [ 0.07995641] 7 41000 dK /kHz [ 0.154487904] 8 300 HJ /Hz [ 0.000098048422] 9 1200 HJK /Hz [ 0.000252349509] 10 2100 HKJ /Hz [-0.001384270889] 11 3000 HK /Hz [ 0.001846558844] 12 40200 hJ /Hz [ 0.00004047783] 13 110010000 chi.aa*3/2 /MHz -51.9054(30) 14 220010000 chi.aa*3/2 /MHz -47.0225(34) 15 110040000 chi(b-c)/4 /MHz -10.06753(59) 16 220040000 chi(b-c)/4 /MHz -6.91691(75) 17 110610000 chi.ab /MHz 51.96(18) 18 220610000 chi.ab /MHz -39.37(21) 19 10010000 M.aa {+IMJ /MHz [ 0.0008351] 20 -20010000 M.aa {+IMJ /MHz [ 0.000658192416] = 0.78816 * 20 10020000 M.bb {+IMJ /MHz [ 0.0008303] 21 -20020000 M.bb {+IMJ /MHz [ 0.000654409248] = 0.78816 * 21 10030000 M.cc {+IMJ /MHz [ 0.0010495] 22 -20030000 M.cc {+IMJ /MHz [ 0.00082717392] = 0.78816 * 22 CORRELATION COEFFICIENTS, C.ij: chi.aa*3 chi.aa*3 chi(b-c) chi(b-c) chi.ab chi.ab chi.aa*3/2 0.0000 chi.aa*3/2 -0.7042 0.0000 chi(b-c)/4 -0.1516 -0.0095 0.0000 chi(b-c)/4 -0.0411 -0.0389 -0.5298 0.0000 chi.ab -0.1815 0.1815 0.0834 -0.1066 0.0000 chi.ab -0.1954 0.2140 0.0545 -0.1079 0.9135 0.0000 Mean value of |C.ij|, i.ne.j = 0.2342 Mean value of C.ij, i.ne.j = -0.0413 Worst fitting lines (obs-calc/error): 42: 2.4 44: -2.2 64: -1.9 28: -1.9 97: 1.9 37: -1.6 45: -1.6 49: -1.5 92: 1.5 24: 1.5 34: -1.4 134: -1.4 43: -1.3 62: -1.2 8: -1.2 77: -1.2 100: 1.0 127: -1.0 15: -1.0 130: -1.0 131: -0.9 35: -0.9 31: -0.9 54: 0.9 25: 0.9 135: -0.9 129: -0.9 3: -0.9 83: -0.8 30: -0.8 90: 0.8 20: -0.8 9: -0.8 22: -0.8 124: -0.8 2: -0.8 91: 0.8 10: -0.8 79: -0.8 128: -0.8 52: -0.7 82: -0.7 132: -0.7 95: 0.6 76: -0.6 126: -0.6 40: 0.6 123: -0.6 89: -0.6 122: -0.6 42: 2 2 0 1 1 1 1 1 1 0 13387.2466 0.0048 0.002 44: 2 2 0 3 4 1 1 1 3 3 13387.8619 -0.0044 0.002 64: 2 2 1 2 4 1 1 0 2 3 13037.8198 -0.0038 0.002 28: 3 0 3 3 3 2 1 2 3 2 12398.5865 -0.0037 0.002 97: 3 2 1 3 5 2 1 2 3 5 18374.1190 0.0037 0.002 37: 2 2 0 1 2 1 1 1 1 1 13368.2432 -0.0033 0.002 45: 2 2 0 3 3 1 1 1 3 2 13388.8623 -0.0033 0.002 49: 2 2 0 3 3 1 1 1 2 2 13390.5772 -0.0031 0.002 92: 3 2 1 3 2 2 1 2 3 1 18364.6521 0.0031 0.002 24: 2 1 2 3 2 1 0 1 3 3 9992.9545 0.0030 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM