1,2-dichlorobenzene: 13C4 Mon Mar 30 18:17:25 2020 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! 1: 2 0 2 3 5 1 0 1 3 4 4144.9982 -0.0076 0.005 2: 2 0 2 2 4 1 0 1 2 3 4143.2670 -0.0055 0.005 ! 3: 2 1 1 3 5 1 1 0 3 4 5038.3873 -0.0048 0.005 4: 2 1 1 2 3 1 1 0 2 3 5033.9841 0.0147 0.005 -0.0084 0.20 5: 2 1 1 2 4 1 1 0 2 3 5033.9841 -0.0142 0.005 -0.0084 0.80 ! 6: 3 0 3 3 3 2 0 2 3 2 5763.4134 -0.0038 0.005 7: 3 0 3 3 4 2 0 2 3 3 5767.4737 0.0089 0.005 8: 3 0 3 1 4 2 0 2 1 3 5767.7981 0.0054 0.005 9: 3 0 3 0 3 2 0 2 0 2 5768.7790 0.0011 0.005 10: 3 0 3 2 4 2 0 2 2 3 5769.1420 0.0045 0.005 11: 3 0 3 2 5 2 0 2 2 4 5769.2010 0.0023 0.005 12: 3 0 3 2 3 2 0 2 2 2 5769.5857 -0.0034 0.005 13: 3 0 3 3 6 2 0 2 3 5 5770.6857 0.0034 0.005 14: 3 0 3 3 5 2 0 2 3 4 5770.7307 0.0052 0.005 ! 15: 3 1 3 3 4 2 1 2 3 3 5609.2404 -0.0004 0.005 16: 3 1 3 1 4 2 1 2 1 3 5612.2136 -0.0034 0.005 17: 3 1 3 3 5 2 1 2 3 4 5612.7355 -0.0008 0.005 18: 3 1 3 2 4 2 1 2 2 3 5613.0066 0.0215 0.005 0.0126 0.41 19: 3 1 3 2 5 2 1 2 2 4 5613.0066 0.0064 0.005 0.0126 0.59 20: 3 1 3 1 3 2 1 2 1 2 5614.9966 0.0008 0.005 21: 3 1 3 2 3 2 1 2 0 2 5615.4771 0.0034 0.005 22: 3 1 3 3 6 2 1 2 3 5 5615.5414 0.0012 0.005 23: 3 1 3 3 3 2 1 2 3 3 5616.8535 0.0007 0.005 ! 24: 3 1 2 2 3 2 1 1 2 2 7284.6758 -0.0054 0.005 25: 3 1 2 3 3 2 1 1 3 2 7284.7665 0.0056 0.005 26: 3 1 2 1 4 2 1 1 1 3 7287.2861 0.0037 0.005 27: 3 1 2 3 6 2 1 1 3 5 7289.0485 0.0070 0.005 ! 28: 4 1 4 1 5 3 1 3 1 4 7295.3444 -0.0036 0.005 29: 4 1 4 2 6 3 1 3 2 5 7295.8270 0.0080 0.005 30: 4 1 4 1 4 3 1 3 1 3 7296.8147 0.0057 0.005 ! 31: 5 0 5 0 5 4 0 4 0 4 8951.3293 0.0002 0.005 32: 5 0 5 1 6 4 0 4 1 5 8951.6204 -0.0041 0.005 33: 5 0 5 2 6 4 0 4 2 5 8951.9194 0.0048 0.005 34: 5 0 5 3 7 4 0 4 3 6 8952.6391 0.0045 0.005 35: 5 0 5 3 8 4 0 4 3 7 8952.9362 0.0002 0.005 36: 5 0 5 1 5 4 0 4 1 4 8952.4761 0.0021 0.005 37: 5 0 5 1 4 4 0 4 1 3 8951.1347 0.0025 0.005 ! 38: 5 1 5 3 8 4 1 4 3 7 8940.2612 0.0028 0.005 39: 5 1 5 1 5 4 1 4 1 4 8939.8215 0.0066 0.005 -0.0061 0.50 40: 5 1 5 2 5 4 1 4 2 4 8939.8215 -0.0188 0.005 -0.0061 0.50 41: 5 1 5 2 7 4 1 4 2 6 8939.1910 0.0005 0.005 42: 5 1 5 3 4 4 1 4 3 3 8937.8171 -0.0005 0.005 43: 5 1 5 1 4 4 1 4 1 3 8938.3582 0.0095 0.005 44: 5 1 5 3 6 4 1 4 3 5 8938.5016 -0.0015 0.005 45: 5 1 5 1 6 4 1 4 1 5 8938.9050 0.0015 0.005 46: 5 1 5 3 5 4 1 4 3 4 8937.4142 0.0008 0.005 ! 47: 5 1 4 3 6 4 1 3 3 5 10726.1397 0.0046 0.005 48: 5 1 4 2 5 4 1 3 0 4 10726.4387 0.0030 0.005 49: 5 1 4 1 4 4 1 3 1 3 10727.5149 -0.0010 0.005 50: 5 1 4 3 7 4 1 3 3 6 10728.2517 -0.0086 0.005 51: 5 1 4 3 8 4 1 3 3 7 10729.2447 -0.0025 0.005 52: 5 1 4 1 5 4 1 3 1 4 10730.8198 -0.0024 0.005 ! 53: 6 0 6 3 7 5 0 5 3 6 10571.9123 -0.0082 0.005 54: 6 0 6 1 7 5 0 5 1 6 10572.0908 -0.0003 0.005 55: 6 0 6 1 6 5 0 5 1 5 10572.7141 -0.0065 0.005 -0.0132 0.50 56: 6 0 6 2 6 5 0 5 2 5 10572.7141 -0.0197 0.005 -0.0132 0.50 57: 6 0 6 2 7 5 0 5 2 6 10572.2803 0.0027 0.005 -0.0004 0.46 58: 6 0 6 2 8 5 0 5 2 7 10572.2803 -0.0030 0.005 -0.0004 0.54 59: 6 0 6 3 4 5 0 5 3 3 10570.9910 0.0014 0.005 60: 6 0 6 3 6 5 0 5 3 5 10571.1411 0.0003 0.005 61: 6 0 6 0 6 5 0 5 0 5 10571.8224 -0.0032 0.005 ! 62: 6 1 6 3 6 5 1 5 3 5 10568.2744 -0.0013 0.005 63: 6 1 6 3 5 5 1 5 3 4 10568.6763 0.0017 0.005 -0.0015 0.48 64: 6 1 6 1 5 5 1 5 1 4 10568.6763 -0.0045 0.005 -0.0015 0.52 65: 6 1 6 3 7 5 1 5 3 6 10569.0320 -0.0135 0.005 66: 6 1 6 2 7 5 1 5 2 6 10569.4237 0.0017 0.005 -0.0008 0.46 67: 6 1 6 2 8 5 1 5 2 7 10569.4237 -0.0028 0.005 -0.0008 0.54 68: 6 1 6 3 8 5 1 5 3 7 10570.0216 0.0095 0.005 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 1926.73568(84) 1 20000 B /MHz 1406.95379(63) 2 30000 C /MHz 813.03968(12) 3 200 DJ /kHz [ 0.0424646] 4 1100 DJK /kHz [-0.022716] 5 2000 DK /kHz [ 0.461967] 6 40100 dJ /kHz [ 0.0145364] 7 41000 dK /kHz [ 0.020514] 8 110010000 chi.aa*3/2 /MHz [-58.823655] 9 110040000 chi(b-c)/4 /MHz [-6.581451] 10 110610000 chi.ab /MHz [-52.50217] 11 220010000 chi.aa*3/2 /MHz [-64.461615] 12 220040000 chi(b-c)/4 /MHz [-5.641793] 13 220610000 chi.ab /MHz [50.70231] 14 MICROWAVE AVG = 0.000194 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.005245 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.04902 1.04902 distinct frequency lines in fit: 61 distinct parameters of fit: 3 upper state lower state overall limits of quantum number 1: 2 6 1 5 1 6 limits of quantum number 2: 0 1 0 1 0 1 limits of quantum number 3: 1 6 0 5 0 6 limits of quantum number 4: 0 3 0 3 0 3 limits of quantum number 5: 3 8 2 7 2 8 frequency range: 4143 10730 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 1926.73568(90) 1 20000 B /MHz 1406.95379(68) 2 30000 C /MHz 813.03969(12) 3 200 DJ /kHz [ 0.0424646] 4 1100 DJK /kHz [-0.022716] 5 2000 DK /kHz [ 0.461967] 6 40100 dJ /kHz [ 0.0145364] 7 41000 dK /kHz [ 0.020514] 8 110010000 chi.aa*3/2 /MHz [-58.823655] 9 110040000 chi(b-c)/4 /MHz [-6.581451] 10 110610000 chi.ab /MHz [-52.50217] 11 220010000 chi.aa*3/2 /MHz [-64.461615] 12 220040000 chi(b-c)/4 /MHz [-5.641793] 13 220610000 chi.ab /MHz [50.70231] 14 CORRELATION COEFFICIENTS, C.ij: A B C A 1.0000 B -0.0766 1.0000 C -0.4177 -0.4962 1.0000 Mean value of |C.ij|, i.ne.j = 0.3302 Mean value of C.ij, i.ne.j = -0.3302 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 65: -2.7 55: -2.6 18: 2.5 68: 1.9 43: 1.9 7: 1.8 50: -1.7 4: -1.7 53: -1.6 29: 1.6 1: -1.5 27: 1.4 39: -1.2 30: 1.1 25: 1.1 2: -1.1 8: 1.1 24: -1.1 14: 1.0 33: 1.0 3: -1.0 47: 0.9 34: 0.9 10: 0.9 32: -0.8 6: -0.8 26: 0.7 28: -0.7 13: 0.7 21: 0.7 16: -0.7 12: -0.7 61: -0.6 48: 0.6 38: 0.6 51: -0.5 37: 0.5 52: -0.5 11: 0.5 36: 0.4 63: -0.3 45: 0.3 44: -0.3 59: 0.3 62: -0.3 22: 0.2 9: 0.2 49: -0.2 20: 0.2 17: -0.2 65: 6 1 6 3 7 5 1 5 3 6 10569.0320 -0.0135 0.005 55: 6 0 6 1 6 5 0 5 1 5 10572.7141 -0.0065 0.005 -0.0132 0.50 18: 3 1 3 2 4 2 1 2 2 3 5613.0066 0.0215 0.005 0.0126 0.41 68: 6 1 6 3 8 5 1 5 3 7 10570.0216 0.0095 0.005 43: 5 1 5 1 4 4 1 4 1 3 8938.3582 0.0095 0.005 7: 3 0 3 3 4 2 0 2 3 3 5767.4737 0.0089 0.005 50: 5 1 4 3 7 4 1 3 3 6 10728.2517 -0.0086 0.005 4: 2 1 1 2 3 1 1 0 2 3 5033.9841 0.0147 0.005 -0.0084 0.20 53: 6 0 6 3 7 5 0 5 3 6 10571.9123 -0.0082 0.005 29: 4 1 4 2 6 3 1 3 2 5 7295.8270 0.0080 0.005 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM