2,2-dichloropropane Thu May 26 08:22:36 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 10120.6614 0.0010 0.002 2: 2 1 2 3 2 1 0 1 3 2 10122.1675 -0.0007 0.002 3: 2 1 2 3 4 1 0 1 3 4 10123.8438 -0.0030 0.002 4: 2 1 2 1 3 1 0 1 3 2 10124.8083 -0.0001 0.002 5: 2 1 2 2 2 1 0 1 2 2 10125.8652 0.0008 0.002 6: 2 1 2 3 2 1 0 1 1 1 10128.3743 -0.0010 0.002 7: 2 1 2 3 3 1 0 1 1 2 10131.1704 -0.0027 0.002 8: 2 1 2 1 2 1 0 1 3 2 10132.8256 -0.0008 0.002 9: 2 1 2 0 2 1 0 1 0 1 10133.9172 -0.0011 0.002 10: 2 1 2 3 1 1 0 1 3 2 10135.1588 -0.0002 0.002 11: 2 1 2 2 4 1 0 1 2 3 10135.6781 -0.0009 0.002 12: 2 1 2 2 3 1 0 1 2 2 10135.8835 0.0003 0.002 13: 2 1 2 3 3 1 0 1 3 3 10136.1331 0.0023 0.002 14: 2 1 2 3 5 1 0 1 3 4 10137.2064 -0.0008 0.002 15: 2 1 2 2 2 1 0 1 2 1 10137.4414 -0.0015 0.002 16: 2 1 2 3 4 1 0 1 3 3 10138.8191 0.0040 0.002 17: 2 1 2 1 2 1 0 1 1 1 10139.0333 -0.0001 0.002 18: 2 1 2 3 2 1 0 1 1 2 10141.9169 0.0000 0.002 19: 2 1 2 1 3 1 0 1 1 2 10144.5553 -0.0018 0.002 20: 2 1 2 0 2 1 0 1 2 2 10145.8752 0.0000 0.002 21: 2 1 2 3 2 1 0 1 3 3 10146.8765 0.0019 0.002 22: 2 1 2 2 1 1 0 1 2 1 10147.4817 -0.0012 0.002 23: 2 1 2 1 3 1 0 1 3 3 10149.5176 0.0028 0.002 24: 2 1 2 3 1 1 0 1 1 2 10154.9076 -0.0001 0.002 ! 25: 2 2 1 1 3 1 1 0 1 2 13131.5148 -0.0003 0.002 26: 2 2 1 1 1 1 1 0 1 0 13133.1000 -0.0013 0.002 27: 2 2 1 3 4 1 1 0 3 3 13137.1602 -0.0018 0.002 28: 2 2 1 1 2 1 1 0 1 1 13137.2666 0.0006 0.002 29: 2 2 1 2 2 1 1 0 0 1 13138.5281 0.0000 0.002 30: 2 2 1 3 5 1 1 0 3 4 13138.7792 -0.0009 0.002 31: 2 2 1 3 3 1 1 0 3 3 13139.8061 -0.0022 0.002 32: 2 2 1 3 1 1 1 0 3 2 13141.1570 0.0000 0.002 33: 2 2 1 0 2 1 1 0 2 1 13142.3143 -0.0002 0.002 34: 2 2 1 1 2 1 1 0 3 2 13143.4718 -0.0004 0.002 35: 2 2 1 3 3 1 1 0 1 2 13144.8443 -0.0010 0.002 36: 2 2 1 2 2 1 1 0 2 2 13150.3565 -0.0023 0.002 37: 2 2 1 1 3 1 1 0 3 2 13151.3721 -0.0009 0.002 38: 2 2 1 3 4 1 1 0 3 4 13152.1130 -0.0011 0.002 39: 2 2 1 3 2 1 1 0 3 2 13154.0489 -0.0004 0.002 40: 2 2 1 1 1 1 1 0 1 1 13155.4962 -0.0012 0.002 ! 41: 2 2 0 3 1 1 1 1 3 2 13474.8597 0.0003 0.002 42: 2 2 0 1 2 1 1 1 3 2 13477.3863 0.0000 0.002 43: 2 2 0 1 2 1 1 1 1 1 13477.4514 -0.0004 0.002 44: 2 2 0 0 2 1 1 1 2 2 13478.1360 -0.0019 0.002 45: 2 2 0 0 2 1 1 1 2 1 13478.1859 0.0000 0.002 46: 2 2 0 3 5 1 1 1 3 4 13483.4069 -0.0026 0.002 47: 2 2 0 2 4 1 1 1 2 3 13489.1688 -0.0020 0.002 48: 2 2 0 1 1 1 1 1 1 1 13497.3691 -0.0013 0.002 49: 2 2 0 3 4 1 1 1 3 3 13497.9606 -0.0008 0.002 50: 2 2 0 2 2 1 1 1 0 1 13500.1634 -0.0003 0.002 51: 2 2 0 3 3 1 1 1 3 2 13500.5835 -0.0011 0.002 ! 52: 3 0 3 3 5 2 1 2 3 5 12693.9996 0.0000 0.002 53: 3 0 3 3 4 2 1 2 3 3 12703.8903 -0.0002 0.002 54: 3 0 3 3 3 2 1 2 3 3 12711.8271 0.0000 0.002 55: 3 0 3 1 3 2 1 2 1 3 12716.0545 0.0000 0.002 ! 56: 3 1 2 3 4 2 2 1 3 3 10641.7956 -0.0004 0.002 57: 3 1 2 3 5 2 2 1 3 4 10645.8110 0.0000 0.002 58: 3 1 2 2 2 2 2 1 2 1 10655.4554 0.0035 0.002 59: 3 1 2 2 5 2 2 1 2 4 10655.5035 -0.0001 0.002 60: 3 1 2 2 4 2 2 1 2 3 10655.5308 0.0002 0.002 61: 3 1 2 1 4 2 2 1 1 3 10658.5883 -0.0010 0.002 62: 3 1 2 1 3 2 2 1 1 2 10668.8268 -0.0008 0.002 ! 63: 3 1 3 3 3 2 0 2 3 2 14316.9551 0.0000 0.002 64: 3 1 3 3 4 2 0 2 3 3 14320.1569 0.0001 0.002 65: 3 1 3 3 6 2 0 2 3 5 14325.1818 0.0001 0.002 66: 3 1 3 3 3 2 0 2 3 3 14328.5338 0.0004 0.002 67: 3 1 3 3 5 2 0 2 3 5 14309.2746 -0.0005 0.002 68: 3 1 3 0 3 2 0 2 2 3 14310.7110 -0.0011 0.002 69: 3 1 3 2 2 2 0 2 0 2 14312.1742 -0.0010 0.002 70: 3 1 3 3 3 2 0 2 1 3 14314.0403 0.0000 0.002 71: 3 1 3 3 2 2 0 2 3 1 14315.9011 0.0006 0.002 72: 3 1 3 3 4 2 0 2 3 4 14317.3173 0.0001 0.002 73: 3 1 3 3 2 2 0 2 1 2 14318.4832 0.0006 0.002 74: 3 1 3 0 3 2 0 2 2 2 14321.5847 0.0003 0.002 75: 3 1 3 1 4 2 0 2 1 3 14321.8752 0.0000 0.002 76: 3 1 3 3 5 2 0 2 3 4 14323.8211 0.0001 0.002 77: 3 1 3 1 3 2 0 2 1 2 14323.9060 -0.0009 0.002 78: 3 1 3 2 3 2 0 2 0 2 14324.4978 -0.0005 0.002 79: 3 1 3 3 0 2 0 2 3 1 14327.9796 0.0021 0.002 80: 3 1 3 3 2 2 0 2 3 2 14330.0760 -0.0004 0.002 81: 3 1 3 1 3 2 0 2 1 3 14332.5829 -0.0031 0.002 82: 3 1 3 2 3 2 0 2 2 3 14335.3499 -0.0006 0.002 ! 83: 3 2 1 3 0 2 1 2 3 1 18577.6698 -0.0008 0.002 84: 3 2 1 3 1 2 1 2 3 1 18578.4803 -0.0003 0.002 85: 3 2 1 3 2 2 1 2 3 1 18579.7132 -0.0006 0.002 86: 3 2 1 1 3 2 1 2 1 2 18581.1221 -0.0009 0.002 87: 3 2 1 2 3 2 1 2 0 2 18581.8384 -0.0004 0.002 88: 3 2 1 3 2 2 1 2 1 2 18582.0460 -0.0005 0.002 89: 3 2 1 2 2 2 1 2 0 2 18583.9182 0.0002 0.002 90: 3 2 1 3 6 2 1 2 3 5 18587.2341 -0.0011 0.002 91: 3 2 1 1 3 2 1 2 1 3 18589.1409 0.0000 0.002 92: 3 2 1 1 4 2 1 2 1 3 18590.9363 -0.0008 0.002 93: 3 2 1 3 1 2 1 2 3 2 18591.4728 0.0013 0.002 94: 3 2 1 3 2 2 1 2 3 2 18592.7041 -0.0005 0.002 95: 3 2 1 3 3 2 1 2 3 2 18594.9193 -0.0006 0.002 96: 3 2 1 1 2 2 1 2 3 2 18595.3392 -0.0015 0.002 97: 3 2 1 0 3 2 1 2 2 3 18595.9991 -0.0022 0.002 98: 3 2 1 1 4 2 1 2 3 4 18601.6359 -0.0010 0.002 99: 3 2 1 1 2 2 1 2 1 1 18603.0546 -0.0011 0.002 100: 3 2 1 3 5 2 1 2 3 4 18603.2921 -0.0017 0.002 101: 3 2 1 3 4 2 1 2 3 4 18604.3973 -0.0010 0.002 102: 3 2 1 3 3 2 1 2 3 3 18605.6640 0.0002 0.002 103: 3 2 1 0 3 2 1 2 2 2 18606.0189 -0.0012 0.002 104: 3 2 1 3 4 2 1 2 3 3 18607.0815 -0.0011 0.002 ! 105: 4 0 4 3 6 3 1 3 3 6 17357.0028 0.0004 0.002 106: 4 0 4 3 3 3 1 3 1 3 17363.1883 0.0000 0.002 107: 4 0 4 3 5 3 1 3 3 5 17364.5850 -0.0001 0.002 108: 4 0 4 3 2 3 1 3 3 1 17368.2203 -0.0010 0.002 109: 4 0 4 3 3 3 1 3 3 2 17368.6129 0.0002 0.002 110: 4 0 4 3 4 3 1 3 3 3 17368.9686 0.0002 0.002 111: 4 0 4 3 5 3 1 3 3 4 17371.0894 0.0003 0.002 112: 4 0 4 1 5 3 1 3 1 4 17371.2220 -0.0006 0.002 113: 4 0 4 1 4 3 1 3 1 3 17372.1732 0.0004 0.002 114: 4 0 4 2 4 3 1 3 2 3 17372.2637 -0.0003 0.002 115: 4 0 4 3 6 3 1 3 3 5 17372.9087 -0.0001 0.002 116: 4 0 4 3 7 3 1 3 3 6 17372.9738 0.0003 0.002 117: 4 0 4 3 1 3 1 3 3 1 17375.4081 0.0004 0.002 118: 4 0 4 3 2 3 1 3 3 2 17375.5136 -0.0004 0.002 119: 4 0 4 3 4 3 1 3 3 4 17377.3449 0.0000 0.002 120: 4 0 4 3 3 3 1 3 3 3 17381.7329 -0.0011 0.002 121: 4 0 4 1 4 3 1 3 1 4 17382.8840 0.0004 0.002 122: 4 0 4 2 3 3 1 3 0 3 17384.1064 -0.0006 0.002 123: 4 0 4 2 4 3 1 3 2 4 17384.5834 0.0020 0.002 124: 4 0 4 3 2 3 1 3 3 3 17388.6351 -0.0004 0.002 ! 125: 4 1 4 3 6 3 0 3 3 6 18429.2300 0.0002 0.002 126: 4 1 4 0 4 3 0 3 2 4 18430.5370 0.0010 0.002 127: 4 1 4 3 4 3 0 3 1 4 18432.9422 -0.0011 0.002 128: 4 1 4 3 5 3 0 3 3 5 18435.5866 0.0003 0.002 129: 4 1 4 3 4 3 0 3 3 3 18440.3815 0.0000 0.002 130: 4 1 4 3 3 3 0 3 3 2 18441.3600 0.0000 0.002 131: 4 1 4 3 5 3 0 3 3 4 18441.7407 0.0007 0.002 132: 4 1 4 0 4 3 0 3 0 3 18442.2225 -0.0020 0.002 133: 4 1 4 1 3 3 0 3 1 2 18442.6220 0.0002 0.002 134: 4 1 4 1 5 3 0 3 1 4 18443.5475 0.0001 0.002 135: 4 1 4 3 6 3 0 3 3 5 18444.3403 0.0004 0.002 136: 4 1 4 3 1 3 0 3 3 0 18444.6460 -0.0004 0.002 137: 4 1 4 1 4 3 0 3 1 3 18445.6255 0.0009 0.002 138: 4 1 4 2 4 3 0 3 2 3 18445.7065 0.0006 0.002 139: 4 1 4 3 7 3 0 3 3 6 18446.0102 0.0004 0.002 140: 4 1 4 3 4 3 0 3 3 4 18448.3184 0.0002 0.002 141: 4 1 4 3 2 3 0 3 3 2 18448.6089 0.0005 0.002 142: 4 1 4 3 1 3 0 3 3 1 18449.2086 0.0002 0.002 143: 4 1 4 1 5 3 0 3 3 5 18452.7681 -0.0002 0.002 144: 4 1 4 3 3 3 0 3 3 3 18453.8021 0.0006 0.002 145: 4 1 4 2 3 3 0 3 0 3 18455.6529 -0.0008 0.002 146: 4 1 4 1 4 3 0 3 1 4 18455.7979 0.0002 0.002 147: 4 1 4 2 4 3 0 3 2 4 18457.4064 0.0016 0.002 ! 148: 5 2 3 3 6 4 3 2 3 5 17449.5630 0.0007 0.002 149: 5 2 3 3 7 4 3 2 3 6 17453.4230 -0.0004 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT: 10000 A /MHz [3660.68879639] 1 20000 B /MHz [2457.869172701] 2 30000 C /MHz [2158.297641736] 3 200 DJ /kHz [ 0.414476679] 4 1100 DJK /kHz [-0.188398126] 5 2000 DK /kHz [ 0.825988354] 6 40100 dJ /kHz [ 0.082414828] 7 41000 dK /kHz [ 0.153289238] 8 300 HJ /Hz [ 0.000082394451] 9 1200 HJK /Hz [ 0.00021993196] 10 2100 HKJ /Hz [-0.001375957327] 11 3000 HK /Hz [ 0.001878188479] 12 40200 hJ /Hz [ 0.000026031758] 13 110010000 chi.aa*3/2 /MHz -55.8214(14) 14 -220010000 chi.aa*3/2 /MHz -55.8214(14) = 1.00000 * 14 110040000 chi(b-c)/4 /MHz -9.41563(40) 15 -220040000 chi(b-c)/4 /MHz -9.41563(40) = 1.00000 * 15 110610000 chi.ab /MHz -51.072(50) 16 -220610000 chi.ab /MHz 51.072(50) = -1.00000 * 16 10010000 M.aa {+IMJ /MHz 0.00083(17) 17 -20010000 M.aa {+IMJ /MHz 0.00083(17) = 1.00000 * 17 10020000 M.bb {+IMJ /MHz 0.00083(13) 18 -20020000 M.bb {+IMJ /MHz 0.00083(13) = 1.00000 * 18 10030000 M.cc {+IMJ /MHz 0.001050(88) 19 -20030000 M.cc {+IMJ /MHz 0.001050(88) = 1.00000 * 19 MICROWAVE AVG = -0.000280 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001129 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.56440 0.56440 distinct frequency lines in fit: 149 distinct parameters of fit: 6 for standard parameter errors previous errors are multiplied by: 0.576119 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: 10000 A /MHz [3660.68879639] 1 20000 B /MHz [2457.869172701] 2 30000 C /MHz [2158.297641736] 3 200 DJ /kHz [ 0.414476679] 4 1100 DJK /kHz [-0.188398126] 5 2000 DK /kHz [ 0.825988354] 6 40100 dJ /kHz [ 0.082414828] 7 41000 dK /kHz [ 0.153289238] 8 300 HJ /Hz [ 0.000082394451] 9 1200 HJK /Hz [ 0.00021993196] 10 2100 HKJ /Hz [-0.001375957327] 11 3000 HK /Hz [ 0.001878188479] 12 40200 hJ /Hz [ 0.000026031758] 13 110010000 chi.aa*3/2 /MHz -55.82141(85) 14 -220010000 chi.aa*3/2 /MHz -55.82141(85) = 1.00000 * 14 110040000 chi(b-c)/4 /MHz -9.41563(23) 15 -220040000 chi(b-c)/4 /MHz -9.41563(23) = 1.00000 * 15 110610000 chi.ab /MHz -51.072(28) 16 -220610000 chi.ab /MHz 51.072(28) = -1.00000 * 16 10010000 M.aa {+IMJ /MHz 0.00083(10) 17 -20010000 M.aa {+IMJ /MHz 0.00083(10) = 1.00000 * 17 10020000 M.bb {+IMJ /MHz 0.000830(77) 18 -20020000 M.bb {+IMJ /MHz 0.000830(77) = 1.00000 * 18 10030000 M.cc {+IMJ /MHz 0.001050(50) 19 -20030000 M.cc {+IMJ /MHz 0.001050(50) = 1.00000 * 19 CORRELATION COEFFICIENTS, C.ij: chi.aa*3 chi(b-c) chi.ab M.aa {+I M.bb {+I M.cc {+I chi.aa*3/2 0.0000 chi(b-c)/4 -0.2268 0.0000 chi.ab -0.0303 -0.0432 0.0000 M.aa {+IMJ 0.1332 -0.0029 -0.1379 0.0000 M.bb {+IMJ -0.1220 0.2376 0.1641 -0.2642 0.0000 M.cc {+IMJ -0.0371 -0.1939 -0.2300 -0.0959 -0.1158 0.0000 Mean value of |C.ij|, i.ne.j = 0.1357 Mean value of C.ij, i.ne.j = -0.0643 Worst fitting lines (obs-calc/error): 16: 2.0 58: 1.8 81: -1.5 3: -1.5 23: 1.4 7: -1.4 46: -1.3 36: -1.1 13: 1.1 97: -1.1 31: -1.1 79: 1.0 123: 1.0 47: -1.0 132: -1.0 21: 0.9 44: -0.9 19: -0.9 27: -0.9 100: -0.8 147: 0.8 96: -0.8 15: -0.8 26: -0.6 48: -0.6 93: 0.6 40: -0.6 103: -0.6 22: -0.6 9: -0.6 104: -0.6 127: -0.6 38: -0.6 68: -0.6 99: -0.6 90: -0.6 51: -0.6 120: -0.6 61: -0.5 108: -0.5 126: 0.5 1: 0.5 69: -0.5 35: -0.5 6: -0.5 101: -0.5 98: -0.5 37: -0.4 11: -0.4 77: -0.4 16: 2 1 2 3 4 1 0 1 3 3 10138.8191 0.0040 0.002 58: 3 1 2 2 2 2 2 1 2 1 10655.4554 0.0035 0.002 81: 3 1 3 1 3 2 0 2 1 3 14332.5829 -0.0031 0.002 3: 2 1 2 3 4 1 0 1 3 4 10123.8438 -0.0030 0.002 23: 2 1 2 1 3 1 0 1 3 3 10149.5176 0.0028 0.002 7: 2 1 2 3 3 1 0 1 1 2 10131.1704 -0.0027 0.002 46: 2 2 0 3 5 1 1 1 3 4 13483.4069 -0.0026 0.002 36: 2 2 1 2 2 1 1 0 2 2 13150.3565 -0.0023 0.002 13: 2 1 2 3 3 1 0 1 3 3 10136.1331 0.0023 0.002 97: 3 2 1 0 3 2 1 2 2 3 18595.9991 -0.0022 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM