1,2-dichlorobenzene, 37Cl1.35Cl2.D3 Sun Mar 22 19:01:58 2020 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= ! 1: 4 2 3 3 5 3 2 2 1 4 8543.3839 0.0012 0.002 2: 4 2 3 1 3 3 2 2 1 2 8545.1292 0.0005 0.002 3: 4 2 3 3 4 3 2 2 3 4 8545.2114 0.0008 0.002 4: 4 2 3 3 6 3 2 2 3 5 8545.7421 0.0019 0.002 5: 4 2 3 3 6 3 2 2 3 6 8545.7805 0.0000 0.002 6: 4 2 3 2 5 3 2 2 2 4 8547.7133 0.0017 0.002 7: 4 2 3 2 6 3 2 2 2 5 8547.7360 0.0025 0.002 8: 4 2 3 1 5 3 2 2 1 4 8548.0217 0.0012 0.002 9: 4 2 3 1 5 3 2 2 3 4 8548.0781 0.0018 0.002 10: 4 2 3 3 7 3 2 2 3 6 8550.3381 0.0004 0.002 11: 4 2 3 3 2 3 2 2 3 1 8550.8072 -0.0004 0.002 ! 12: 5 1 5 3 4 4 1 4 3 3 8794.8177 0.0006 0.002 13: 5 1 5 1 4 4 1 4 1 3 8795.0183 0.0002 0.002 14: 5 1 5 3 6 4 1 4 3 5 8795.1412 -0.0020 0.002 15: 5 1 5 2 4 4 1 4 2 3 8795.4759 -0.0008 0.002 16: 5 1 5 2 6 4 1 4 2 5 8795.5623 -0.0003 0.002 17: 5 1 5 2 3 4 1 4 2 2 8795.6737 -0.0002 0.002 18: 5 1 5 1 6 4 1 4 1 5 8795.7010 0.0003 0.002 19: 5 1 5 2 7 4 1 4 2 6 8795.8260 -0.0003 0.002 20: 5 1 5 3 7 4 1 4 3 6 8796.2918 -0.0019 0.002 21: 5 1 5 0 5 4 3 2 2 4 8796.3823 -0.0001 0.002 labels 22: 5 1 5 3 8 4 1 4 3 7 8796.7217 0.0009 0.002 23: 5 1 5 3 5 4 1 4 3 5 8799.5577 0.0014 0.002 24: 5 1 5 3 3 4 1 4 3 3 8799.7779 -0.0014 0.002 ! 25: 5 0 5 3 4 4 0 4 3 3 8802.7390 0.0007 0.002 26: 5 0 5 1 4 4 0 4 1 3 8802.9686 -0.0001 0.002 27: 5 0 5 3 6 4 0 4 3 5 8803.1195 -0.0016 0.002 28: 5 0 5 2 4 4 0 4 2 3 8803.3812 -0.0001 0.002 29: 5 0 5 2 6 4 0 4 2 5 8803.4686 0.0000 0.002 30: 5 0 5 1 6 4 0 4 1 5 8803.6252 -0.0003 0.002 31: 5 0 5 2 7 4 0 4 2 6 8803.7554 0.0000 0.002 32: 5 0 5 1 5 4 0 4 1 4 8804.1887 0.0009 0.002 33: 5 0 5 3 7 4 0 4 3 6 8804.2307 0.0015 0.002 34: 5 0 5 0 5 4 0 4 0 4 8804.2448 -0.0030 0.002 35: 5 0 5 3 8 4 0 4 3 7 8804.6057 0.0009 0.002 ! 36: 4 1 3 3 4 3 1 2 3 3 9002.6165 0.0035 0.002 37: 4 1 3 3 3 3 1 2 3 2 9002.8558 -0.0034 0.002 38: 4 1 3 3 5 3 1 2 3 4 9002.9558 -0.0004 0.002 39: 4 1 3 2 5 3 1 2 2 4 9004.4141 0.0000 0.002 40: 4 1 3 3 6 3 1 2 3 5 9004.5008 0.0012 0.002 41: 4 1 3 1 4 3 1 2 0 3 9004.6625 -0.0019 0.002 42: 4 1 3 3 7 3 1 2 3 6 9005.1303 -0.0003 0.002 43: 4 1 3 3 7 3 1 2 3 6 9005.1342 0.0036 0.002 ! 44: 4 2 2 3 6 3 2 1 2 5 10107.1949 0.0001 0.002 45: 4 2 2 2 6 3 2 1 3 5 10107.7602 0.0054 0.002 46: 4 2 2 1 5 3 2 1 2 4 10108.2928 -0.0025 0.002 47: 4 2 2 1 5 3 2 1 2 5 10108.4620 -0.0029 0.002 48: 4 2 2 1 3 3 2 1 2 2 10108.8245 0.0005 0.002 49: 4 2 2 2 5 3 2 1 3 4 10109.0413 -0.0045 0.002 50: 4 2 2 3 7 3 2 1 3 6 10110.1973 -0.0014 0.002 51: 4 2 2 0 4 3 2 1 1 3 10111.3361 -0.0010 0.002 ! 52: 5 2 4 3 6 4 2 3 3 5 10313.8012 -0.0001 0.002 53: 5 2 4 0 5 4 2 3 0 4 10314.1135 0.0011 0.002 54: 5 2 4 3 5 4 2 3 3 4 10314.1278 0.0022 0.002 55: 5 2 4 1 4 4 2 3 1 3 10314.5088 -0.0022 0.002 56: 5 2 4 3 7 4 2 3 3 6 10315.4459 0.0000 0.002 57: 5 2 4 3 5 4 2 3 3 5 10315.8957 -0.0018 0.002 58: 5 2 4 3 4 4 2 3 3 3 10315.9238 0.0013 0.002 59: 5 2 4 2 7 4 2 3 2 6 10316.0266 -0.0015 0.002 60: 5 2 4 3 8 4 2 3 3 7 10317.6445 -0.0007 0.002 61: 5 2 4 2 5 4 2 3 1 4 10317.8782 -0.0014 0.002 62: 5 2 4 1 5 4 4 1 0 4 10317.9827 -0.0013 0.002 labels ! 63: 6 1 6 3 4 5 1 5 3 3 10396.9352 -0.0013 0.002 64: 6 1 6 3 6 5 1 5 3 5 10396.9822 -0.0018 0.002 65: 6 1 6 1 5 5 1 5 1 4 10397.3474 0.0019 0.002 66: 6 1 6 2 6 5 1 5 2 5 10397.5770 0.0006 0.002 67: 6 1 6 3 7 5 1 5 3 6 10397.6621 0.0017 0.002 68: 6 1 6 2 5 5 1 5 2 4 10397.7694 -0.0012 0.002 69: 6 1 6 2 7 5 1 5 2 6 10397.8432 -0.0013 0.002 70: 6 1 6 3 3 5 1 5 3 2 10397.8968 -0.0004 0.002 71: 6 1 6 2 4 5 1 5 2 3 10397.9430 -0.0003 0.002 72: 6 1 6 1 7 5 1 5 1 6 10398.0058 0.0005 0.002 73: 6 1 6 2 8 5 1 5 2 7 10398.0756 0.0019 0.002 74: 6 1 6 1 6 5 1 5 1 5 10398.3939 0.0006 0.002 75: 6 1 6 0 6 5 1 5 0 5 10398.4621 0.0017 0.002 76: 6 0 6 3 6 5 0 5 3 5 10398.5515 -0.0001 0.002 77: 6 1 6 3 9 5 1 5 3 8 10398.7347 0.0017 0.002 78: 6 0 6 1 5 5 0 5 1 4 10398.9130 0.0001 0.002 79: 6 0 6 2 6 5 0 5 2 5 10399.1481 0.0013 0.002 80: 6 0 6 3 7 5 0 5 3 6 10399.2329 -0.0009 0.002 81: 6 0 6 2 5 5 0 5 2 4 10399.3296 0.0003 0.002 82: 6 0 6 2 7 5 0 5 2 6 10399.4022 -0.0015 0.002 83: 6 0 6 2 4 5 0 5 2 3 10399.5074 0.0007 0.002 84: 6 0 6 1 7 5 0 5 1 6 10399.5690 0.0001 0.002 85: 6 0 6 2 8 5 0 5 2 7 10399.6377 -0.0003 0.002 86: 6 0 6 1 6 5 0 5 1 5 10399.9519 -0.0005 0.002 87: 6 0 6 3 8 5 0 5 3 7 10400.0261 0.0000 0.002 88: 6 0 6 3 9 5 0 5 3 8 10400.2901 0.0011 0.002 ! 89: 5 1 4 3 5 4 1 3 3 4 10519.1459 -0.0002 0.002 90: 5 1 4 3 6 4 1 3 3 5 10519.3237 0.0000 0.002 91: 5 1 4 0 5 4 1 3 2 4 10519.4906 -0.0007 0.002 92: 5 1 4 1 4 4 1 3 1 3 10519.6078 0.0023 0.002 93: 5 1 4 3 4 4 1 3 3 3 10519.7429 0.0027 0.002 94: 5 1 4 1 6 4 1 3 1 5 10520.1504 -0.0011 0.002 95: 5 1 4 3 3 4 1 3 3 2 10520.1616 -0.0057 0.002 96: 5 1 4 2 7 4 1 3 2 6 10520.3401 -0.0010 0.002 97: 5 1 4 3 7 4 1 3 3 6 10520.5357 -0.0032 0.002 98: 5 1 4 2 3 4 1 3 2 2 10520.5608 -0.0036 0.002 99: 5 1 4 2 6 4 1 3 2 5 10520.7221 0.0000 0.002 100: 5 1 4 2 4 4 1 3 2 3 10520.8067 -0.0003 0.002 101: 5 1 4 1 5 4 1 3 1 4 10521.2704 0.0028 0.002 102: 5 1 4 3 8 4 1 3 3 7 10521.4569 0.0006 0.002 103: 5 1 4 3 5 4 1 3 3 5 10521.5181 -0.0015 0.002 ! 104: 6 2 5 3 7 5 2 4 3 6 11978.6390 0.0018 0.002 105: 6 2 5 0 6 5 2 4 0 5 11978.7646 -0.0013 0.002 106: 6 2 5 1 5 5 2 4 1 4 11978.8913 -0.0018 0.002 107: 6 2 5 3 8 5 2 4 3 7 11979.8235 0.0001 0.002 108: 6 2 5 2 7 5 2 4 2 6 11979.9129 0.0013 0.002 109: 6 2 5 2 4 5 2 4 2 3 11979.9893 -0.0007 0.002 110: 6 2 5 2 8 5 2 4 2 7 11980.0324 0.0017 0.002 111: 6 2 5 1 7 5 2 4 1 6 11980.0708 0.0006 0.002 112: 6 2 5 3 9 5 2 4 3 8 11981.1682 0.0021 0.002 113: 6 2 5 3 3 5 2 4 3 2 11981.2382 -0.0003 0.002 114: 6 2 5 1 6 5 2 4 1 5 11981.2735 0.0007 0.002 ! 115: 7 1 7 3 5 6 1 6 3 4 11997.2326 -0.0016 0.002 116: 7 1 7 3 7 6 1 6 3 6 11997.2947 -0.0016 0.002 117: 7 1 7 1 6 6 1 6 1 5 11997.4449 0.0006 0.002 118: 7 0 7 3 5 6 0 6 3 4 11997.5189 -0.0021 0.002 119: 7 0 7 3 7 6 0 6 3 6 11997.5827 -0.0018 0.002 120: 7 1 7 2 7 6 1 6 2 6 11997.6833 -0.0002 0.002 121: 7 0 7 1 6 6 0 6 1 5 11997.7333 0.0009 0.002 122: 7 1 7 3 6 6 1 6 3 5 11997.7846 -0.0039 0.002 123: 7 1 7 3 8 6 1 6 3 7 11997.7960 0.0002 0.002 124: 7 1 7 2 6 6 1 6 2 5 11997.8329 -0.0009 0.002 125: 7 1 7 2 8 6 1 6 2 7 11997.8814 0.0011 0.002 126: 7 0 7 2 7 6 0 6 2 6 11997.9720 -0.0001 0.002 127: 7 1 7 2 9 6 1 6 2 8 11998.0745 0.0014 0.002 128: 7 0 7 2 6 6 0 6 2 5 11998.1185 -0.0021 0.002 129: 7 0 7 2 8 6 0 6 2 7 11998.1673 0.0003 0.002 130: 7 0 7 1 8 6 0 6 1 7 11998.3113 -0.0025 0.002 131: 7 0 7 2 9 6 0 6 2 8 11998.3619 0.0011 0.002 132: 7 1 7 3 9 6 1 6 3 8 11998.3879 0.0003 0.002 133: 7 1 7 3 10 6 1 6 3 9 11998.5801 0.0009 0.002 134: 7 0 7 0 7 6 0 6 0 6 11998.6457 0.0012 0.002 135: 7 0 7 3 9 6 0 6 3 8 11998.6745 -0.0002 0.002 136: 7 0 7 3 10 6 0 6 3 9 11998.8677 0.0024 0.002 137: 7 0 7 3 7 6 0 6 3 7 12001.3254 0.0028 0.002 ! 138: 6 1 5 3 6 5 1 4 3 5 12041.4763 0.0000 0.002 139: 6 1 5 3 7 5 1 4 3 6 12041.5771 0.0002 0.002 140: 6 1 5 0 6 5 1 4 0 5 12041.6648 0.0001 0.002 141: 6 1 5 1 5 5 1 4 1 4 12041.7286 0.0018 0.002 142: 6 1 5 3 5 5 1 4 3 4 12042.5121 -0.0008 0.002 143: 6 1 5 3 4 5 1 4 3 3 12042.5264 -0.0032 0.002 144: 6 1 5 3 8 5 1 4 3 7 12042.6082 0.0004 0.002 145: 6 1 5 2 8 5 1 4 2 7 12042.6946 0.0021 0.002 146: 6 1 5 3 9 5 1 4 3 8 12043.6621 0.0019 0.002 147: 6 1 5 1 6 5 3 2 0 5 12043.7499 0.0013 0.002 labels ! 148: 5 2 3 3 5 4 2 2 3 4 12247.8683 0.0008 0.002 149: 5 2 3 2 5 4 2 2 2 4 12248.1992 0.0018 0.002 150: 5 2 3 2 7 4 2 2 2 6 12248.5590 -0.0020 0.002 151: 5 2 3 2 6 4 2 2 1 5 12249.0763 0.0015 0.002 152: 5 2 3 3 7 4 2 2 3 6 12249.1155 -0.0004 0.002 153: 5 2 3 0 5 4 2 2 0 4 12249.7799 0.0021 0.002 154: 5 2 3 3 8 4 2 2 3 7 12249.9212 -0.0009 0.002 ! 155: 7 2 6 3 7 6 2 5 3 6 13596.6531 -0.0004 0.002 156: 7 2 6 3 8 6 2 5 3 7 13596.7429 -0.0013 0.002 ! 157: 8 1 8 3 6 7 1 7 3 5 13597.0295 -0.0021 0.002 158: 8 0 8 3 6 7 0 7 3 5 13597.0789 -0.0031 0.002 159: 8 1 8 1 7 7 1 7 1 6 13597.1406 0.0003 0.002 160: 8 0 8 1 7 7 0 7 1 6 13597.1905 -0.0002 0.002 161: 8 1 8 2 8 7 1 7 2 7 13597.3608 0.0007 0.002 162: 8 0 8 2 8 7 0 7 2 7 13597.4117 0.0010 0.002 163: 8 1 8 3 7 7 1 7 3 6 13597.4903 -0.0007 0.002 164: 8 0 8 3 9 7 0 7 3 8 13597.5266 0.0000 0.002 165: 8 0 8 2 9 7 0 7 2 8 13597.5635 0.0003 0.002 166: 8 1 8 1 9 7 1 7 1 8 13597.6367 -0.0017 0.002 167: 8 0 8 2 10 7 0 7 2 9 13597.7297 0.0034 0.002 168: 8 0 8 0 8 7 0 7 1 7 13597.8945 -0.0013 0.002 0.0001 0.50 169: 8 1 8 1 8 7 1 7 0 7 13597.8945 0.0014 0.002 0.0001 0.50 170: 8 0 8 3 10 7 0 7 3 9 13597.9804 0.0007 0.002 171: 8 1 8 3 11 7 1 7 3 10 13598.0773 0.0024 0.002 172: 8 0 8 3 11 7 0 7 3 10 13598.1261 0.0010 0.002 ! 173: 7 2 6 3 4 6 2 5 3 3 13598.5374 -0.0003 0.002 174: 7 2 6 0 7 6 4 3 0 6 13598.5788 0.0003 0.002 labels 175: 7 2 6 3 10 6 2 5 3 9 13598.6190 0.0009 0.002 ! 176: 7 1 6 2 8 6 1 5 2 7 13613.1545 -0.0012 0.002 177: 7 1 6 3 5 6 1 5 3 4 13613.1665 -0.0005 0.002 -0.0006 0.50 178: 7 1 6 3 5 6 1 5 3 4 13613.1665 -0.0005 0.002 -0.0006 0.50 179: 7 1 6 2 5 6 1 5 2 4 13613.2579 0.0030 0.002 180: 7 1 6 2 9 6 1 5 2 8 13613.3444 -0.0022 0.002 181: 7 1 6 1 8 6 1 5 1 7 13613.4275 -0.0003 0.002 182: 7 1 6 3 4 6 1 5 3 3 13614.0471 -0.0026 0.002 183: 7 1 6 0 7 6 1 5 2 6 13614.1204 -0.0016 0.002 184: 7 1 6 3 10 6 1 5 3 9 13614.1888 0.0018 0.002 ! 185: 6 2 4 3 7 5 2 3 3 6 13921.8878 0.0018 0.002 186: 6 2 4 2 8 5 2 3 2 7 13922.0680 -0.0017 0.002 187: 6 2 4 2 6 5 2 3 2 5 13922.1054 0.0011 0.002 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A /MHz 1855.28212(50) 1 20000 B /MHz 1406.28776(17) 2 30000 C /MHz 799.826636(71) 3 200 DJ /kHz 0.0418(16) 4 1100 DJK /kHz [-0.02732] 5 2000 DK /kHz [ 0.408] 6 40100 dJ /kHz 0.0169(10) 7 41000 dK /kHz [ 0.01581] 8 110010000 chi.aa*3/2 /MHz -58.802(12) 9 110040000 chi(b-c)/4 /MHz -3.1145(24) 10 110610000 chi.ab /MHz [-36.81] 11 220010000 chi.aa*3/2 /MHz -47.638(17) 12 220040000 chi(b-c)/4 /MHz -8.4461(34) 13 220610000 chi.ab /MHz [55.03] 14 MICROWAVE AVG = 0.000003 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.001664 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.83198 0.83198 distinct frequency lines in fit: 185 distinct parameters of fit: 9 upper state lower state overall limits of quantum number 1: 4 8 3 7 3 8 limits of quantum number 2: 0 2 0 4 0 4 limits of quantum number 3: 2 8 1 7 1 8 limits of quantum number 4: 0 3 0 3 0 3 limits of quantum number 5: 2 11 1 10 1 11 frequency range: 8543 13922 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A /MHz 1855.28212(43) 1 20000 B /MHz 1406.28777(14) 2 30000 C /MHz 799.826636(61) 3 200 DJ /kHz 0.0419(14) 4 1100 DJK /kHz [-0.02732] 5 2000 DK /kHz [ 0.408] 6 40100 dJ /kHz 0.01691(89) 7 41000 dK /kHz [ 0.01581] 8 110010000 chi.aa*3/2 /MHz -58.803(10) 9 110040000 chi(b-c)/4 /MHz -3.1145(20) 10 110610000 chi.ab /MHz [-36.81] 11 220010000 chi.aa*3/2 /MHz -47.638(15) 12 220040000 chi(b-c)/4 /MHz -8.4461(29) 13 220610000 chi.ab /MHz [55.03] 14 CORRELATION COEFFICIENTS, C.ij: A B C -DJ -dJ chi.aa*3 chi(b-c) chi.aa*3 A 1.0000 B 0.5039 1.0000 C -0.5507 -0.4241 1.0000 -DJ -0.7599 -0.7516 0.1745 1.0000 -dJ -0.8342 -0.8052 0.4877 0.9382 1.0000 chi.aa*3/2 -0.0512 0.0874 -0.0144 0.0082 0.0044 1.0000 chi(b-c)/4 -0.0217 -0.1556 0.1073 0.0162 0.0482 -0.2778 1.0000 chi.aa*3/2 0.1020 -0.0850 -0.0644 0.0362 0.0169 0.1983 -0.0722 1.0000 chi(b-c)/4 -0.1739 0.0701 0.0388 0.0360 0.0360 0.0567 -0.0926 -0.4730 chi(b-c) chi(b-c)/4 1.0000 Mean value of |C.ij|, i.ne.j = 0.2382 Mean value of C.ij, i.ne.j = -0.0733 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 95: -2.9 45: 2.7 49: -2.2 122: -1.9 98: -1.8 43: 1.8 36: 1.8 167: 1.7 37: -1.7 97: -1.6 143: -1.6 158: -1.5 179: 1.5 34: -1.5 47: -1.4 137: 1.4 101: 1.4 93: 1.4 182: -1.3 130: -1.2 7: 1.2 46: -1.2 171: 1.2 136: 1.2 92: 1.1 180: -1.1 54: 1.1 55: -1.1 157: -1.0 118: -1.0 112: 1.0 145: 1.0 153: 1.0 128: -1.0 14: -1.0 150: -1.0 20: -0.9 41: -0.9 146: 0.9 4: 0.9 65: 0.9 73: 0.9 141: 0.9 57: -0.9 185: 0.9 184: 0.9 104: 0.9 149: 0.9 9: 0.9 64: -0.9 95: 5 1 4 3 3 4 1 3 3 2 10520.1616 -0.0057 0.002 45: 4 2 2 2 6 3 2 1 3 5 10107.7602 0.0054 0.002 49: 4 2 2 2 5 3 2 1 3 4 10109.0413 -0.0045 0.002 122: 7 1 7 3 6 6 1 6 3 5 11997.7846 -0.0039 0.002 98: 5 1 4 2 3 4 1 3 2 2 10520.5608 -0.0036 0.002 43: 4 1 3 3 7 3 1 2 3 6 9005.1342 0.0036 0.002 36: 4 1 3 3 4 3 1 2 3 3 9002.6165 0.0035 0.002 167: 8 0 8 2 10 7 0 7 2 9 13597.7297 0.0034 0.002 37: 4 1 3 3 3 3 1 2 3 2 9002.8558 -0.0034 0.002 97: 5 1 4 3 7 4 1 3 3 6 10520.5357 -0.0032 0.002 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM