1,1,1-trichloroethane, 37.Cl.1 I1+J=F1, I2+I3=I, Sun Nov 15 21:03:57 2015 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 1 1 0 1 3 4 0 0 0 2 3 5 4669.7144 0.0004 0.002 2: 1 1 0 1 1 2 0 0 0 2 1 3 4670.5108 0.0005 0.002 3: 1 1 0 1 3 3 0 0 0 2 3 2 4671.3008 0.0002 0.002 4: 1 1 0 1 3 3 0 0 0 2 3 4 4671.3354 0.0006 0.002 5: 1 1 0 3 0 3 0 0 0 2 0 2 4671.3626 0.0004 0.002 6: 1 1 0 3 0 3 0 0 0 2 2 4 4671.4024 -0.0002 0.002 7: 1 1 0 3 3 2 0 0 0 2 3 3 4674.2250 -0.0002 0.002 8: 1 1 0 3 2 2 0 0 0 2 2 3 4674.3690 -0.0003 0.002 9: 1 1 0 3 1 3 0 0 0 2 1 2 4675.9097 -0.0004 0.002 10: 1 1 0 1 2 2 0 0 0 2 2 2 4676.6593 0.0013 0.002 11: 1 1 0 3 3 3 0 0 0 2 3 2 4677.3885 -0.0006 0.002 12: 1 1 0 3 3 3 0 0 0 2 3 3 4677.4236 0.0002 0.002 13: 1 1 0 3 3 6 0 0 0 2 3 5 4677.5428 0.0009 0.002 14: 1 1 0 1 1 1 0 0 0 2 1 2 4677.7741 -0.0004 0.002 15: 1 1 0 1 2 3 0 0 0 2 2 3 4678.1344 0.0000 0.002 16: 1 1 0 3 3 5 0 0 0 2 3 4 4679.8849 0.0003 0.002 17: 1 1 0 2 3 4 0 0 0 2 3 3 4679.9196 -0.0004 0.002 18: 1 1 0 3 2 5 0 0 0 2 2 4 4680.2339 -0.0008 0.002 19: 1 1 0 3 2 4 0 0 0 2 2 3 4680.3299 0.0000 0.002 20: 1 1 0 3 2 3 0 0 0 2 2 2 4682.6101 -0.0011 0.002 21: 1 1 0 2 2 2 0 0 0 2 2 1 4684.2100 -0.0014 0.002 22: 1 1 0 2 1 1 0 0 0 2 3 2 4684.5057 -0.0013 0.002 23: 1 1 0 2 1 1 0 0 0 2 1 1 4684.5402 -0.0010 0.002 24: 1 1 0 2 2 1 0 0 0 2 2 1 4684.7448 0.0000 0.002 25: 1 1 0 3 1 2 0 0 0 2 1 1 4685.1217 -0.0007 0.002 26: 1 1 0 3 1 4 0 0 0 2 1 3 4685.6392 -0.0009 0.002 27: 1 1 0 2 2 4 0 0 0 2 2 4 4685.8003 -0.0003 0.002 28: 1 1 0 3 3 4 0 0 0 2 3 4 4687.0858 0.0000 0.002 29: 1 1 0 3 2 1 0 0 0 2 2 2 4687.8935 -0.0006 0.002 30: 1 1 0 2 1 3 0 0 0 2 1 3 4688.1700 0.0000 0.002 31: 1 1 0 2 3 3 0 0 0 2 3 2 4690.0459 0.0002 0.002 32: 1 1 0 2 3 3 0 0 0 2 3 4 4690.0800 0.0001 0.002 33: 1 1 0 2 2 3 0 0 0 2 0 2 4690.2455 -0.0003 0.002 34: 1 1 0 2 2 3 0 0 0 2 2 4 4690.2864 0.0001 0.002 35: 1 1 0 2 3 5 0 0 0 2 3 5 4691.3386 0.0008 0.002 36: 1 1 0 2 0 2 0 0 0 2 0 2 4692.6535 0.0011 0.002 37: 1 1 0 2 0 2 0 0 0 2 2 3 4692.6961 0.0033 0.002 38: 1 1 0 2 3 2 0 0 0 2 3 2 4692.7131 -0.0005 0.002 39: 1 1 0 2 3 2 0 0 0 2 3 3 4692.7467 -0.0012 0.002 40: 1 1 0 2 1 2 0 0 0 2 1 2 4693.4043 0.0000 0.002 ! 41: 2 2 0 1 3 3 1 1 0 3 1 4 9351.9466 0.0005 0.002 42: 2 2 0 2 3 4 1 1 0 2 3 5 9355.8923 -0.0002 0.002 43: 2 2 0 2 1 3 1 1 0 2 1 3 9358.1532 -0.0001 0.002 44: 2 2 0 4 1 5 1 1 0 3 1 4 9358.6642 -0.0002 0.002 45: 2 2 0 2 2 4 1 1 0 2 2 4 9361.8791 0.0001 0.002 46: 2 2 0 2 3 3 1 1 0 3 1 2 9362.1401 0.0003 0.002 47: 2 2 0 4 0 4 1 1 0 1 2 3 9362.1979 0.0003 0.002 48: 2 2 0 3 1 2 1 1 0 2 1 2 9362.6596 -0.0012 0.002 49: 2 2 0 3 3 6 1 1 0 2 3 5 9362.7308 -0.0005 0.002 50: 2 2 0 2 2 3 1 1 0 2 2 2 9363.0480 0.0004 0.002 51: 2 2 0 3 3 2 1 1 0 2 3 2 9363.1839 0.0001 0.002 52: 2 2 0 3 2 2 1 1 0 2 0 2 9363.2417 -0.0003 0.002 53: 2 2 0 1 3 4 1 1 0 3 1 3 9363.9662 -0.0003 0.002 54: 2 2 0 3 2 4 1 1 0 2 2 3 9364.6889 -0.0003 0.002 55: 2 2 0 3 3 4 1 1 0 2 3 3 9364.9250 -0.0006 0.002 56: 2 2 0 4 3 7 1 1 0 3 3 6 9365.0207 -0.0002 0.002 57: 2 2 0 4 3 5 1 1 0 3 3 4 9365.0818 -0.0016 0.002 58: 2 2 0 4 2 5 1 1 0 3 2 4 9365.7412 -0.0006 0.002 59: 2 2 0 4 2 6 1 1 0 3 2 5 9365.8535 -0.0002 0.002 60: 2 2 0 2 3 5 1 1 0 2 3 4 9366.2750 -0.0009 0.002 61: 2 2 0 4 3 6 1 1 0 3 3 5 9366.3213 -0.0004 0.002 62: 2 2 0 3 2 5 1 1 0 2 2 4 9366.6912 -0.0007 0.002 63: 2 2 0 3 0 3 1 1 0 2 2 3 9366.7177 0.0000 0.002 64: 2 2 0 4 3 3 1 1 0 3 3 2 9366.9705 0.0009 0.002 65: 2 2 0 4 2 4 1 1 0 3 2 3 9367.0747 -0.0002 0.002 66: 2 2 0 3 2 3 1 1 0 2 2 2 9367.7614 0.0007 0.002 67: 2 2 0 1 3 3 1 1 0 1 3 4 9367.8726 0.0001 0.002 68: 2 2 0 4 1 4 1 1 0 1 3 3 9368.8959 0.0011 0.002 69: 2 2 0 4 0 4 1 1 0 3 0 3 9368.9289 -0.0006 0.002 70: 2 2 0 4 3 4 1 1 0 3 3 3 9370.2651 -0.0003 0.002 71: 2 2 0 3 1 4 1 1 0 3 1 4 9370.9498 -0.0007 0.002 72: 2 2 0 3 3 5 1 1 0 3 1 4 9371.0386 0.0006 0.002 73: 2 2 0 3 2 2 1 1 0 2 2 1 9371.1899 -0.0001 0.002 74: 2 2 0 2 0 2 1 1 0 1 2 2 9371.2730 -0.0010 0.002 75: 2 2 0 3 2 5 1 1 0 3 2 5 9372.2562 -0.0016 0.002 76: 2 2 0 4 3 5 1 1 0 3 3 5 9372.2846 -0.0001 0.002 77: 2 2 0 4 1 5 1 1 0 1 3 4 9374.5899 -0.0008 0.002 78: 2 2 0 2 0 2 1 1 0 3 0 3 9376.5269 0.0033 0.002 ! 79: 2 2 1 4 1 4 1 1 1 3 1 3 9409.2038 0.0001 0.002 80: 2 2 1 4 2 5 1 1 1 3 2 4 9417.0881 0.0008 0.002 81: 2 2 1 4 3 7 1 1 1 3 3 6 9417.6839 0.0010 0.002 82: 2 2 1 4 3 4 1 1 1 2 1 3 9418.3517 -0.0014 0.002 83: 2 2 1 2 3 5 1 1 1 3 3 4 9418.4093 -0.0023 0.002 84: 2 2 1 3 0 3 1 1 1 2 2 3 9418.9140 0.0005 0.002 85: 2 2 1 4 2 6 1 1 1 3 2 5 9419.0650 0.0021 0.002 86: 2 2 1 2 3 4 1 1 1 3 3 3 9420.3242 -0.0013 0.002 87: 2 2 1 3 1 4 1 1 1 3 1 3 9420.9780 -0.0001 0.002 88: 2 2 1 4 3 5 1 1 1 3 1 4 9421.0752 -0.0008 0.002 89: 2 2 1 1 3 3 1 1 1 1 3 3 9421.7350 0.0012 0.005 90: 2 2 1 3 1 3 1 1 1 3 1 3 9421.7630 0.0014 0.005 91: 2 2 1 4 1 4 1 1 1 2 1 3 9422.6730 0.0011 0.002 92: 2 2 1 1 3 4 1 1 1 1 3 4 9423.4106 -0.0004 0.002 93: 2 2 1 3 2 5 1 1 1 2 2 4 9423.4441 0.0006 0.002 94: 2 2 1 4 1 5 1 1 1 3 1 4 9424.1359 0.0013 0.002 95: 2 2 1 3 3 6 1 1 1 2 3 5 9424.8717 -0.0002 0.002 96: 2 2 1 4 3 6 1 1 1 3 3 5 9426.1359 0.0001 0.002 97: 2 2 1 4 2 3 1 1 1 3 2 2 9427.2568 0.0008 0.002 98: 2 2 1 3 3 5 1 1 1 3 3 4 9427.5052 -0.0001 0.002 99: 2 2 1 4 0 4 1 1 1 3 0 3 9428.5737 0.0012 0.002 ! 100: 2 1 1 3 3 5 1 0 1 1 3 4 9282.8092 0.0016 0.002 101: 2 1 1 2 2 4 1 0 1 1 2 3 9292.8251 0.0010 0.002 102: 2 1 1 2 2 3 1 0 1 1 2 2 9292.9674 -0.0012 0.002 -0.0019 0.67 103: 2 1 1 2 0 2 1 0 1 1 2 3 9292.9674 -0.0032 0.002 -0.0019 0.33 104: 2 1 1 2 1 2 1 0 1 1 1 2 9295.6956 0.0007 0.002 105: 2 1 1 4 3 1 1 0 1 3 3 1 9295.9417 0.0010 0.002 106: 2 1 1 3 2 5 1 0 1 3 2 5 9296.2124 -0.0016 0.002 107: 2 1 1 3 2 5 1 0 1 3 2 4 9297.9145 0.0004 0.002 108: 2 1 1 4 1 5 1 0 1 3 3 5 9297.7340 -0.0012 0.002 109: 2 1 1 4 3 7 1 0 1 3 3 6 9298.3017 0.0010 0.002 110: 2 1 1 4 3 4 1 0 1 1 3 3 9299.8100 -0.0005 0.002 111: 2 1 1 4 1 5 1 0 1 3 3 4 9300.0131 -0.0005 0.002 112: 2 1 1 3 1 3 1 0 1 2 3 2 9300.9186 0.0009 0.002 113: 2 1 1 4 2 4 1 0 1 3 2 3 9301.8258 -0.0008 0.002 114: 2 1 1 3 3 3 1 0 1 2 3 4 9302.0626 -0.0017 0.002 115: 2 1 1 1 1 1 1 0 1 1 1 2 9302.7278 0.0004 0.002 116: 2 1 1 4 2 3 1 0 1 1 2 3 9302.4394 0.0000 0.002 117: 2 1 1 3 3 4 1 0 1 2 1 3 9302.4877 0.0008 0.002 118: 2 1 1 3 3 6 1 0 1 2 3 5 9303.6179 0.0001 0.002 119: 2 1 1 1 3 4 1 0 1 1 3 4 9303.6712 -0.0002 0.002 120: 2 1 1 4 2 6 1 0 1 3 2 5 9303.7485 0.0018 0.002 121: 2 1 1 4 2 5 1 0 1 3 2 4 9305.6324 0.0008 0.002 122: 2 1 1 4 3 6 1 0 1 3 3 5 9308.2314 -0.0005 0.002 123: 2 1 1 2 3 5 1 0 1 3 3 4 9308.9640 -0.0007 0.002 124: 2 1 1 3 3 5 1 0 1 2 3 4 9309.0585 0.0009 0.002 125: 2 1 1 3 2 5 1 0 1 2 2 4 9309.9691 0.0026 0.002 126: 2 1 1 4 0 4 1 0 1 3 0 3 9311.4271 -0.0002 0.002 127: 2 1 1 4 3 5 1 0 1 3 1 4 9312.4116 -0.0021 0.002 128: 2 1 1 2 2 4 1 0 1 2 2 4 9315.7374 0.0008 0.002 129: 2 1 1 2 3 5 1 0 1 2 3 5 9320.5332 -0.0003 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 A /MHz 2370.35817(26) 1 20000 B /MHz 2310.90540(28) 2 30000 C /MHz [1679.2034] 3 200 DJ /kHz [ 0.411291] 4 1100 DJK /kHz [-0.360113] 5 2000 DK /kHz [ 0.126] 6 40100 d1 /kHz [ 0.003899] 7 50000 d2 /kHz [ 0.0013956] 8 300 HJ /Hz [ 0.0001216] 9 1200 HJK /Hz [-0.0003687] 10 2100 HKJ /Hz [ 0.00048] 11 3000 HK /Hz [ 0.] 12 40200 h1 /Hz [ 0.] 13 50100 h2 /Hz [ 0.] 14 60000 h3 /Hz [ 0.0000153] 15 110030000 1:Xa*3/2. /MHz 32.7664(32) 16 110040000 1:X(b-c)/4 /MHz 20.6903(14) 17 110410000 1:Xac /MHz -28.03(14) 18 220030000 2:Xa*3/2 /MHz 39.7062(18) 19 -330030000 . /MHz 39.7062(18) = 1.00000 * 19 220040000 2:X(b-c)/4 /MHz -13.1272(12) 20 -330040000 . /MHz -13.1272(12) = 1.00000 * 20 220610000 2:Xab /MHz -44.7363(82) 21 -330610000 . /MHz 44.7363(82) = -1.00000 * 21 220210000 2:Xbc /MHz 32.129(56) 22 -330210000 . /MHz -32.129(56) = -1.00000 * 22 220410000 2:X.ab /MHz 18.29(11) 23 -330410000 . /MHz 18.29(11) = 1.00000 * 23 10010000 1:Maa /MHz [ 0.] 24 10020000 1:Mbb /MHz 0.00136(32) 25 20010000 2:Maa /MHz 0.00153(21) 26 -30010000 . /MHz 0.00153(21) = 1.00000 * 26 20020000 2:Mbb /MHz [ 0.] 27 -30020000 . /MHz [ 0.] = 0.00000 * 27 20030000 2:Mcc /MHz [ 0.] 28 -30030000 . /MHz [ 0.] = 0.00000 * 28 MICROWAVE AVG = 0.000008 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.000984 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.48574 0.48574 distinct frequency lines in fit: 128 distinct parameters of fit: 12 upper state lower state overall limits of quantum number 1: 1 2 0 1 0 2 limits of quantum number 2: 1 2 0 1 0 2 limits of quantum number 3: 0 1 0 1 0 1 limits of quantum number 4: 1 4 1 3 1 4 limits of quantum number 5: 0 3 0 3 0 3 limits of quantum number 6: 1 7 1 6 1 7 frequency range: 4669 9428 Standard errors are obtained by muliplying the previous errors by: 0.510246 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 A /MHz 2370.35818(13) 1 20000 B /MHz 2310.90540(14) 2 30000 C /MHz [1679.2034] 3 200 DJ /kHz [ 0.411291] 4 1100 DJK /kHz [-0.360113] 5 2000 DK /kHz [ 0.126] 6 40100 d1 /kHz [ 0.003899] 7 50000 d2 /kHz [ 0.0013956] 8 300 HJ /Hz [ 0.0001216] 9 1200 HJK /Hz [-0.0003687] 10 2100 HKJ /Hz [ 0.00048] 11 3000 HK /Hz [ 0.] 12 40200 h1 /Hz [ 0.] 13 50100 h2 /Hz [ 0.] 14 60000 h3 /Hz [ 0.0000153] 15 110030000 1:Xa*3/2. /MHz 32.7664(16) 16 110040000 1:X(b-c)/4 /MHz 20.69031(73) 17 110410000 1:Xac /MHz -28.032(76) 18 220030000 2:Xa*3/2 /MHz 39.70625(91) 19 -330030000 . /MHz 39.70625(91) = 1.00000 * 19 220040000 2:X(b-c)/4 /MHz -13.12721(65) 20 -330040000 . /MHz -13.12721(65) = 1.00000 * 20 220610000 2:Xab /MHz -44.7363(41) 21 -330610000 . /MHz 44.7363(41) = -1.00000 * 21 220210000 2:Xbc /MHz 32.129(28) 22 -330210000 . /MHz -32.129(28) = -1.00000 * 22 220410000 2:X.ab /MHz 18.294(58) 23 -330410000 . /MHz 18.294(58) = 1.00000 * 23 10010000 1:Maa /MHz [ 0.] 24 10020000 1:Mbb /MHz 0.00136(16) 25 20010000 2:Maa /MHz 0.00154(10) 26 -30010000 . /MHz 0.00154(10) = 1.00000 * 26 20020000 2:Mbb /MHz [ 0.] 27 -30020000 . /MHz [ 0.] = 0.00000 * 27 20030000 2:Mcc /MHz [ 0.] 28 -30030000 . /MHz [ 0.] = 0.00000 * 28 CORRELATION COEFFICIENTS, C.ij: A B 1:Xa*3/2 1:X(b-c) 1:Xac 2:Xa*3/2 2:X(b-c) 2:Xab A 1.0000 B -0.9167 1.0000 1:Xa*3/2. 0.1056 -0.1271 1.0000 1:X(b-c)/4 -0.0685 0.1037 -0.3978 1.0000 1:Xac -0.0547 0.0567 0.0000 -0.1513 1.0000 2:Xa*3/2 -0.0291 0.0555 -0.3522 0.2667 0.0288 1.0000 2:X(b-c)/4 -0.1708 0.2025 -0.2677 0.0127 0.0839 0.2617 1.0000 2:Xab -0.7439 0.7623 -0.0555 0.0027 -0.2181 -0.0124 0.2087 1.0000 2:Xbc -0.1167 0.1126 -0.1185 0.0181 0.4851 0.0520 0.0947 -0.2056 2:X.ab 0.1875 -0.2644 0.1416 -0.1143 0.5808 -0.0920 -0.0765 -0.2001 1:Mbb 0.1959 -0.2485 0.1345 -0.0747 -0.2502 -0.1484 -0.1172 -0.1394 2:Maa -0.1513 0.1236 -0.1423 0.0625 0.2673 0.0370 0.0893 0.0695 2:Xbc 2:X.ab 1:Mbb 2:Maa 2:Xbc 1.0000 2:X.ab -0.1948 1.0000 1:Mbb -0.1594 -0.0079 1.0000 2:Maa 0.1026 0.2331 -0.3171 1.0000 Mean value of |C.ij|, i.ne.j = 0.1795 Mean value of C.ij, i.ne.j = -0.0237 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 37: 1.6 78: 1.6 125: 1.3 83: -1.1 127: -1.0 85: 1.0 102: -1.0 120: 0.9 114: -0.8 75: -0.8 100: 0.8 57: -0.8 106: -0.8 82: -0.7 21: -0.7 94: 0.6 10: 0.6 86: -0.6 22: -0.6 99: 0.6 108: -0.6 48: -0.6 39: -0.6 91: 0.6 36: 0.6 68: 0.6 20: -0.6 105: 0.5 23: -0.5 81: 0.5 101: 0.5 109: 0.5 74: -0.5 26: -0.4 13: 0.4 112: 0.4 124: 0.4 64: 0.4 60: -0.4 80: 0.4 128: 0.4 113: -0.4 97: 0.4 35: 0.4 121: 0.4 88: -0.4 77: -0.4 117: 0.4 18: -0.4 104: 0.3 37: 1 1 0 2 0 2 0 0 0 2 2 3 4692.6961 0.0033 0.002 78: 2 2 0 2 0 2 1 1 0 3 0 3 9376.5269 0.0033 0.002 125: 2 1 1 3 2 5 1 0 1 2 2 4 9309.9691 0.0026 0.002 83: 2 2 1 2 3 5 1 1 1 3 3 4 9418.4093 -0.0023 0.002 127: 2 1 1 4 3 5 1 0 1 3 1 4 9312.4116 -0.0021 0.002 85: 2 2 1 4 2 6 1 1 1 3 2 5 9419.0650 0.0021 0.002 102: 2 1 1 2 2 3 1 0 1 1 2 2 9292.9674 -0.0012 0.002 -0.0019 0.67 120: 2 1 1 4 2 6 1 0 1 3 2 5 9303.7485 0.0018 0.002 114: 2 1 1 3 3 3 1 0 1 2 3 4 9302.0626 -0.0017 0.002 75: 2 2 0 3 2 5 1 1 0 3 2 5 9372.2562 -0.0016 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM