ME-t-1 Normal Species obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 3 1 3 2 1 2 10400.4460 0.0172 0.020 2: 3 0 3 2 0 2 10726.3120 0.0082 0.020 3: 3 2 2 2 2 1 10756.2460 -0.0047 0.020 4: 3 2 1 2 2 0 10786.1620 -0.0043 0.020 5: 3 1 2 2 1 1 11102.6320 -0.0255 0.020 6: 4 1 4 3 1 3 13858.4180 0.0106 0.020 7: 4 0 4 3 0 3 14266.6360 -0.0241 0.020 8: 4 2 3 3 2 2 14335.3240 0.0108 0.020 9: 4 3 2 3 3 1 14355.7120 -0.0157 0.020 10: 4 3 1 3 3 0 14356.6280 0.0017 0.020 11: 4 2 2 3 2 1 14409.7280 -0.0188 0.020 12: 4 1 3 3 1 2 14793.8420 0.0095 0.020 13: 5 1 5 4 1 4 17309.2360 -0.0263 0.020 14: 5 0 5 4 0 4 17778.0460 -0.0073 0.020 15: 5 2 4 4 2 3 17908.9620 0.0210 0.020 16: 5 3 3 4 3 2 17949.8300 -0.0022 0.020 17: 5 3 2 4 3 1 17952.9620 -0.0090 0.020 18: 5 4 2 4 4 1 17942.3540 -0.0045 0.020 19: 2 1 1 1 0 1 13008.4120 -0.0109 0.020 20: 7 2 6 7 1 6 13294.4900 -0.0096 0.020 21: 6 0 6 5 1 4 13808.9020 -0.0037 0.020 22: 5 2 4 5 1 4 14734.6100 0.0297 0.020 23: 4 2 3 4 1 3 15301.8480 -0.0278 0.020 24: 8 1 7 7 2 5 15238.2080 -0.0429 0.020 25: 3 2 2 3 1 2 15760.3960 0.0009 0.020 26: 2 2 1 2 1 1 16106.8080 0.0060 0.020 27: 7 0 7 6 1 5 16358.5180 0.0323 0.020 28: 2 2 0 2 1 2 16816.7960 0.0056 0.020 29: 3 1 2 2 0 2 16947.5700 -0.0016 0.020 30: 3 2 1 3 1 3 17202.5120 -0.0158 0.020 31: 6 0 6 5 1 5 17316.0280 -0.0009 0.020 32: 3 2 2 3 1 3 17165.1200 0.0009 0.020 33: 3 1 3 2 0 2 15542.8480 0.0003 0.020 34: 4 2 2 4 1 3 15413.7140 -0.0042 0.020 35: 5 2 3 5 1 4 14993.8560 -0.0127 0.020 36: 2 1 2 1 0 1 12305.9360 0.0082 0.020 37: 7 1 6 7 0 7 9444.8600 0.0088 0.020 38: 4 0 4 3 1 3 9450.1280 0.0117 0.020 39: 1 1 1 0 0 0 8954.6220 -0.0148 0.020 40: 6 1 5 6 0 6 8338.2540 0.0458 0.020 41: 3 2 1 3 1 2 15797.8160 0.0120 0.020 42: 8 2 7 8 1 7 12437.1620 0.0197 0.020 43: 9 2 8 9 1 8 11502.8360 0.0130 0.020 44: 5 0 5 4 1 3 11029.6280 0.0148 0.020 45: 7 1 6 6 2 4 11227.0740 0.0461 0.020 46: 10 2 9 10 1 9 10506.3820 -0.0146 0.020 47: 1 1 0 0 0 0 9188.8420 0.0271 0.020 48: 4 0 4 3 1 2 8045.4000 0.0076 0.020 49: 5 2 3 4 2 2 18056.3760 -0.0110 0.020 50: 5 1 4 4 1 3 18476.2360 -0.0005 0.020 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 /MHz 7278.993(8) 1 20000 /MHz 1909.880(1) 2 30000 /MHz 1675.696(1) 3 200 /MHz -0.00470(1) 4 1100 /MHz 0.00118(7) 5 2000 /MHz -0.039(1) 6 40100 /MHz -0.000809(6) 7 50000 /MHz -0.000010(4) 8 MICROWAVE AVG = 0.001122 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.017854 MHz, IR RMS = 0.00000 END OF ITERATION 3 OLD, NEW RMS ERROR= 0.89269 0.89269 distinct frequency lines in fit: 50 distinct parameters of fit: 8 upper state lower state overall limits of quantum number 1: 1 10 0 10 0 10 limits of quantum number 2: 0 4 0 4 0 4 limits of quantum number 3: 0 9 0 9 0 9 frequency range: 8045 18476 Standard errors are obtained by muliplying the previous errors by: 0.974005 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 /MHz 7278.993(8) 1 20000 /MHz 1909.881(1) 2 30000 /MHz 1675.696(1) 3 200 /MHz -0.00471(1) 4 1100 /MHz 0.00118(7) 5 2000 /MHz -0.039(1) 6 40100 /MHz -0.000809(5) 7 50000 /MHz -0.000010(3) 8 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 50000 /MHz -0.000010(3) 8 37.8 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: 1.0000 -0.0770 1.0000 0.0046 0.4461 1.0000 0.1682 -0.6567 -0.8773 1.0000 -0.1650 -0.5528 -0.3456 0.4425 1.0000 -0.9404 0.2728 0.1039 -0.2894 -0.0854 1.0000 -0.1595 -0.3406 0.5951 -0.3724 0.2336 0.1061 1.0000 0.2100 -0.2383 -0.6902 0.7086 0.3681 -0.2930 -0.6365 1.0000 Mean value of |C.ij|, i.ne.j = 0.3707 Mean value of C.ij, i.ne.j = -0.1093 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 45: 2.3 40: 2.3 24: -2.1 27: 1.6 22: 1.5 23: -1.4 47: 1.4 13: -1.3 5: -1.3 7: -1.2 15: 1.1 42: 1.0 11: -0.9 1: 0.9 30: -0.8 9: -0.8 44: 0.7 39: -0.7 46: -0.7 43: 0.6 35: -0.6 41: 0.6 38: 0.6 49: -0.5 19: -0.5 8: 0.5 6: 0.5 20: -0.5 12: 0.5 17: -0.4 37: 0.4 36: 0.4 2: 0.4 48: 0.4 14: -0.4 26: 0.3 28: 0.3 3: -0.2 18: -0.2 4: -0.2 34: -0.2 21: -0.2 16: -0.1 10: 0.1 29: -0.1 31: 0.0 25: 0.0 32: 0.0 50: 0.0 33: 0.0 45: 7 1 6 6 2 4 11227.0740 0.0461 0.020 40: 6 1 5 6 0 6 8338.2540 0.0458 0.020 24: 8 1 7 7 2 5 15238.2080 -0.0429 0.020 27: 7 0 7 6 1 5 16358.5180 0.0323 0.020 22: 5 2 4 5 1 4 14734.6100 0.0297 0.020 23: 4 2 3 4 1 3 15301.8480 -0.0278 0.020 47: 1 1 0 0 0 0 9188.8420 0.0271 0.020 13: 5 1 5 4 1 4 17309.2360 -0.0263 0.020 5: 3 1 2 2 1 1 11102.6320 -0.0255 0.020 7: 4 0 4 3 0 3 14266.6360 -0.0241 0.020 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM ME-g-1 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 3 0 3 2 0 2 10027.9080 0.0035 0.020 2: 3 1 3 2 1 2 9752.6420 -0.0425 0.020 3: 3 1 2 2 1 1 10332.2280 0.0526 0.020 4: 4 1 4 3 1 3 12998.2280 -0.0108 0.020 5: 4 0 4 3 0 3 13350.2180 -0.0145 0.020 6: 4 2 3 3 2 2 13390.1880 0.0007 0.020 7: 4 2 2 3 2 1 13432.7280 -0.0132 0.020 8: 4 1 3 3 1 2 13770.6380 0.0197 0.020 9: 5 1 5 4 1 4 16239.4340 0.0442 0.020 10: 5 0 5 4 0 4 16655.4480 -0.0055 0.020 11: 5 2 4 4 2 3 16731.6100 0.0085 0.020 12: 5 2 3 4 2 2 16816.3240 -0.0036 0.020 13: 5 1 4 4 1 3 17204.0320 -0.0373 0.020 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 /MHz 8230.(1) 1 20000 /MHz 1770.832(3) 2 30000 /MHz 1577.648(3) 3 200 /MHz -0.00443(6) 4 1100 /MHz 0.0225(6) 5 MICROWAVE AVG = 0.000139 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.026248 MHz, IR RMS = 0.00000 END OF ITERATION 3 OLD, NEW RMS ERROR= 1.31242 1.31242 distinct frequency lines in fit: 13 distinct parameters of fit: 5 upper state lower state overall limits of quantum number 1: 3 5 2 4 2 5 limits of quantum number 2: 0 2 0 2 0 2 limits of quantum number 3: 2 5 1 4 1 5 frequency range: 9752 17204 Standard errors are obtained by muliplying the previous errors by: 1.673014 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 /MHz 8231.(2) 1 20000 /MHz 1770.832(5) 2 30000 /MHz 1577.649(5) 3 200 /MHz -0.0044(1) 4 1100 /MHz 0.023(1) 5 CORRELATION COEFFICIENTS, C.ij: 1.0000 -0.0764 1.0000 -0.2632 0.2066 1.0000 -0.2513 -0.6184 -0.6270 1.0000 0.7604 -0.2090 -0.1911 -0.3093 1.0000 Mean value of |C.ij|, i.ne.j = 0.3513 Mean value of C.ij, i.ne.j = -0.1579 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 3: 2.6 9: 2.2 2: -2.1 13: -1.9 8: 1.0 5: -0.7 7: -0.7 4: -0.5 11: 0.4 10: -0.3 12: -0.2 1: 0.2 6: 0.0 3: 3 1 2 2 1 1 10332.2280 0.0526 0.020 9: 5 1 5 4 1 4 16239.4340 0.0442 0.020 2: 3 1 3 2 1 2 9752.6420 -0.0425 0.020 13: 5 1 4 4 1 3 17204.0320 -0.0373 0.020 8: 4 1 3 3 1 2 13770.6380 0.0197 0.020 5: 4 0 4 3 0 3 13350.2180 -0.0145 0.020 7: 4 2 2 3 2 1 13432.7280 -0.0132 0.020 4: 4 1 4 3 1 3 12998.2280 -0.0108 0.020 11: 5 2 4 4 2 3 16731.6100 0.0085 0.020 10: 5 0 5 4 0 4 16655.4480 -0.0055 0.020 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM ME-t-1 EtOD:MeOD -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 3 0 3 2 0 2 10601.8360 -0.0259 0.020 2: 3 1 2 2 1 1 11009.4500 -0.0411 0.020 3: 4 1 4 3 1 3 13664.7320 0.0140 0.020 4: 4 0 4 3 0 3 14092.7120 -0.0093 0.020 5: 4 2 3 3 2 2 14177.3840 -0.0341 0.020 6: 4 2 2 3 2 1 14269.2500 -0.0231 0.020 7: 4 1 3 3 1 2 14667.3700 -0.0208 0.020 8: 5 1 5 4 1 4 17064.2320 -0.0137 0.020 9: 5 0 5 4 0 4 17548.4520 0.0353 0.020 10: 5 2 4 4 2 3 17709.3880 0.0277 0.020 11/ 5 3 3 4 3 2 17759.5580 -0.0687 0.020 12: 5 3 2 4 3 1 17764.0440 -0.0570 0.020 13: 5 2 3 4 2 2 17890.8400 0.0545 0.020 14: 5 1 4 4 1 3 18314.4600 0.0371 0.020 15/ 3 2 2 2 2 1 10638.9260 0.0622 0.020 16/ 3 2 1 2 2 0 10675.9140 0.0796 0.020 17: 3 1 3 2 1 2 10256.6010 -0.0023 0.020 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 /MHz 6873.4(4) 1 20000 /MHz 1898.769(2) 2 30000 /MHz 1647.677(2) 3 200 /MHz [-0.0047076] 4 1100 /MHz [ 0.001181] 5 2000 /MHz [-0.03909] 6 40100 /MHz [-0.0008094] 7 50000 /MHz [-0.0000103] 8 MICROWAVE AVG = 0.000839 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.041687 MHz, IR RMS = 0.00000 END OF ITERATION 2 OLD, NEW RMS ERROR= 2.08437 2.08437 distinct frequency lines in fit: 17 distinct parameters of fit: 3 upper state lower state overall limits of quantum number 1: 3 5 2 4 2 5 limits of quantum number 2: 0 3 0 3 0 3 limits of quantum number 3: 1 5 0 4 0 5 frequency range: 10256 18314 Standard errors are obtained by muliplying the previous errors by: 2.296864 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 /MHz 6873.4(9) 1 20000 /MHz 1898.770(4) 2 30000 /MHz 1647.678(4) 3 200 /MHz [-0.0047076] 4 1100 /MHz [ 0.001181] 5 2000 /MHz [-0.03909] 6 40100 /MHz [-0.0008094] 7 50000 /MHz [-0.0000103] 8 CORRELATION COEFFICIENTS, C.ij: 1.0000 0.3513 1.0000 -0.4070 -0.8438 1.0000 Mean value of |C.ij|, i.ne.j = 0.5340 Mean value of C.ij, i.ne.j = -0.2998 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 16: 4.0 11: -3.4 15: 3.1 12: -2.9 13: 2.7 2: -2.1 14: 1.9 9: 1.8 5: -1.7 10: 1.4 1: -1.3 6: -1.2 7: -1.0 3: 0.7 8: -0.7 4: -0.5 17: -0.1 16/ 3 2 1 2 2 0 10675.9140 0.0796 0.020 11/ 5 3 3 4 3 2 17759.5580 -0.0687 0.020 15/ 3 2 2 2 2 1 10638.9260 0.0622 0.020 12: 5 3 2 4 3 1 17764.0440 -0.0570 0.020 13: 5 2 3 4 2 2 17890.8400 0.0545 0.020 2: 3 1 2 2 1 1 11009.4500 -0.0411 0.020 14: 5 1 4 4 1 3 18314.4600 0.0371 0.020 9: 5 0 5 4 0 4 17548.4520 0.0353 0.020 5: 4 2 3 3 2 2 14177.3840 -0.0341 0.020 10: 5 2 4 4 2 3 17709.3880 0.0277 0.020 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM ME-t-1 EtOH:MeOD -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 3 1 3 2 1 2 10390.2320 -0.0214 0.020 2: 3 0 3 2 0 2 10716.4280 -0.0266 0.020 3: 3 2 2 2 2 1 10746.6860 -0.0482 0.020 4/ 3 2 1 2 2 0 10776.9220 -0.0604 0.020 5: 3 1 2 2 1 1 11093.6680 -0.0273 0.020 6: 4 1 4 3 1 3 13844.7340 -0.0158 0.020 7: 4 0 4 3 0 3 14253.1360 -0.0141 0.020 8: 4 2 3 3 2 2 14322.5640 0.0044 0.020 9: 4 2 2 3 2 1 14397.7980 -0.0164 0.020 10: 4 1 3 3 1 2 14781.7520 -0.0259 0.020 11: 5 1 5 4 1 4 17292.0500 -0.0041 0.020 12: 5 0 5 4 0 4 17760.6020 0.0118 0.020 13: 5 2 4 4 2 3 17892.9240 0.0293 0.020 14/ 5 3 3 4 3 2 17934.3020 0.0751 0.020 15: 5 3 2 4 3 1 17937.4800 0.0495 0.020 16: 5 2 3 4 2 2 18041.9380 -0.0044 0.020 17: 5 1 4 4 1 3 18460.9980 0.0075 0.020 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 /MHz 7235.6(5) 1 20000 /MHz 1908.497(2) 2 30000 /MHz 1673.907(2) 3 200 /MHz [-0.0047076] 4 1100 /MHz [ 0.001181] 5 2000 /MHz [-0.03909] 6 40100 /MHz [-0.0008094] 7 50000 /MHz [-0.0000103] 8 MICROWAVE AVG = -0.005130 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.032989 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.64947 1.64947 distinct frequency lines in fit: 17 distinct parameters of fit: 3 upper state lower state overall limits of quantum number 1: 3 5 2 4 2 5 limits of quantum number 2: 0 3 0 3 0 3 limits of quantum number 3: 1 5 0 4 0 5 frequency range: 10390 18460 Standard errors are obtained by muliplying the previous errors by: 1.817627 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 /MHz 7235.7(9) 1 20000 /MHz 1908.497(3) 2 30000 /MHz 1673.907(3) 3 200 /MHz [-0.0047076] 4 1100 /MHz [ 0.001181] 5 2000 /MHz [-0.03909] 6 40100 /MHz [-0.0008094] 7 50000 /MHz [-0.0000103] 8 CORRELATION COEFFICIENTS, C.ij: 1.0000 0.3127 1.0000 -0.3689 -0.8440 1.0000 Mean value of |C.ij|, i.ne.j = 0.5085 Mean value of C.ij, i.ne.j = -0.3001 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 14: 3.8 4: -3.0 15: 2.5 3: -2.4 13: 1.5 5: -1.4 2: -1.3 10: -1.3 1: -1.1 9: -0.8 6: -0.8 7: -0.7 12: 0.6 17: 0.4 16: -0.2 8: 0.2 11: -0.2 14/ 5 3 3 4 3 2 17934.3020 0.0751 0.020 4/ 3 2 1 2 2 0 10776.9220 -0.0604 0.020 15: 5 3 2 4 3 1 17937.4800 0.0495 0.020 3: 3 2 2 2 2 1 10746.6860 -0.0482 0.020 13: 5 2 4 4 2 3 17892.9240 0.0293 0.020 5: 3 1 2 2 1 1 11093.6680 -0.0273 0.020 2: 3 0 3 2 0 2 10716.4280 -0.0266 0.020 10: 4 1 3 3 1 2 14781.7520 -0.0259 0.020 1: 3 1 3 2 1 2 10390.2320 -0.0214 0.020 9: 4 2 2 3 2 1 14397.7980 -0.0164 0.020 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM ME-t-1 EtOD:MeOH -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 3 0 3 2 0 2 10611.3960 -0.0034 0.020 2: 3 2 2 2 2 1 10648.0420 -0.0415 0.020 3: 3 2 1 2 2 0 10684.7120 -0.0244 0.020 4: 3 1 2 2 1 1 11018.4580 -0.0042 0.020 5: 3 1 3 2 1 2 10266.1820 0.0100 0.020 6: 4 0 4 3 0 3 14105.7980 0.0024 0.020 7: 4 2 3 3 2 2 14189.7480 -0.0254 0.020 8: 4 2 2 3 2 1 14280.8580 0.0106 0.020 9: 4 1 3 3 1 2 14679.4720 0.0180 0.020 10/ 5 1 5 4 1 4 17080.4960 0.0688 0.020 11: 5 0 5 4 0 4 17565.3020 0.0087 0.020 12: 5 2 4 4 2 3 17724.9120 0.0078 0.020 13/ 5 3 3 4 3 2 17774.6540 -0.0999 0.020 14/ 5 3 2 4 3 1 17779.0500 -0.1049 0.020 15/ 5 2 3 4 2 2 17904.9100 0.0902 0.020 16/ 5 1 4 4 1 3 18329.7380 0.0623 0.020 17: 4 1 4 3 1 3 13677.5620 0.0005 0.020 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated): 10000 /MHz 6911.1(4) 1 20000 /MHz 1900.206(2) 2 30000 /MHz 1649.314(2) 3 200 /MHz [-0.0047076] 4 1100 /MHz [ 0.001181] 5 2000 /MHz [-0.03909] 6 40100 /MHz [-0.0008094] 7 50000 /MHz [-0.0000103] 8 MICROWAVE AVG = -0.001424 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.049393 MHz, IR RMS = 0.00000 END OF ITERATION 2 OLD, NEW RMS ERROR= 2.46964 2.46964 distinct frequency lines in fit: 17 distinct parameters of fit: 3 upper state lower state overall limits of quantum number 1: 3 5 2 4 2 5 limits of quantum number 2: 0 3 0 3 0 3 limits of quantum number 3: 1 5 0 4 0 5 frequency range: 10266 18329 Standard errors are obtained by muliplying the previous errors by: 2.721411 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded) 10000 /MHz 6911.(1) 1 20000 /MHz 1900.206(5) 2 30000 /MHz 1649.315(5) 3 200 /MHz [-0.0047076] 4 1100 /MHz [ 0.001181] 5 2000 /MHz [-0.03909] 6 40100 /MHz [-0.0008094] 7 50000 /MHz [-0.0000103] 8 CORRELATION COEFFICIENTS, C.ij: 1.0000 0.3489 1.0000 -0.4047 -0.8438 1.0000 Mean value of |C.ij|, i.ne.j = 0.5325 Mean value of C.ij, i.ne.j = -0.2999 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 14: -5.2 13: -5.0 15: 4.5 10: 3.4 16: 3.1 2: -2.1 7: -1.3 3: -1.2 9: 0.9 8: 0.5 5: 0.5 11: 0.4 12: 0.4 4: -0.2 1: -0.2 6: 0.1 17: 0.0 14/ 5 3 2 4 3 1 17779.0500 -0.1049 0.020 13/ 5 3 3 4 3 2 17774.6540 -0.0999 0.020 15/ 5 2 3 4 2 2 17904.9100 0.0902 0.020 10/ 5 1 5 4 1 4 17080.4960 0.0688 0.020 16/ 5 1 4 4 1 3 18329.7380 0.0623 0.020 2: 3 2 2 2 2 1 10648.0420 -0.0415 0.020 7: 4 2 3 3 2 2 14189.7480 -0.0254 0.020 3: 3 2 1 2 2 0 10684.7120 -0.0244 0.020 9: 4 1 3 3 1 2 14679.4720 0.0180 0.020 8: 4 2 2 3 2 1 14280.8580 0.0106 0.020 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM ab initio PAS coordinates for all seven conformers, MP2/aug-cc-pVTZ, Angstroms ME-t-1 ATOM NO. A B C MASS 1 -1.418228 1.261276 -0.023401 12.0000000 2 -1.319410 1.454449 -1.090302 1.0078250 3 -0.457170 1.434296 0.457890 1.0078250 4 -2.146580 1.957611 0.390121 1.0078250 5 -1.871447 -0.160060 0.209763 12.0000000 6 -1.960509 -0.363708 1.279087 1.0078250 7 -2.840519 -0.339610 -0.260335 1.0078250 8 -0.884495 -1.027462 -0.373426 15.9949146 9 -1.157852 -1.940400 -0.234585 1.0078250 10 2.365334 0.354296 -0.428467 12.0000000 11 3.289495 0.753828 -0.018141 1.0078250 12 2.616511 -0.355180 -1.220455 1.0078250 13 1.797802 1.179063 -0.868366 1.0078250 14 1.663020 -0.264758 0.636341 15.9949146 15 0.828452 -0.602422 0.275142 1.0078250 ME-g-1 ATOM NO. A B C MASS 1 -1.892196 1.056231 -0.147426 12.0000000 2 -2.402465 0.936010 -1.104305 1.0078250 3 -0.946578 1.569071 -0.313616 1.0078250 4 -2.521624 1.676641 0.490723 1.0078250 5 -1.652255 -0.288466 0.505915 12.0000000 6 -1.131832 -0.167801 1.453469 1.0078250 7 -2.592884 -0.808873 0.698091 1.0078250 8 -0.790176 -1.126606 -0.281823 15.9949146 9 -1.200975 -1.242955 -1.145721 1.0078250 10 2.706146 -0.089504 0.155701 12.0000000 11 3.443029 0.692132 0.322599 1.0078250 12 2.643821 -0.704150 1.056785 1.0078250 13 3.048571 -0.715332 -0.671749 1.0078250 14 1.473287 0.548717 -0.136716 15.9949146 15 0.801038 -0.139167 -0.266128 1.0078250 ME-t-2 ATOM NO. A B C MASS 1 1.548471 -1.150780 -0.303469 12.0000000 2 2.020920 -0.980560 -1.269050 1.0078250 3 0.519334 -1.462858 -0.473918 1.0078250 4 2.079151 -1.952039 0.209201 1.0078250 5 1.588674 0.110012 0.526578 12.0000000 6 1.132198 -0.057365 1.505516 1.0078250 7 2.618714 0.438982 0.678697 1.0078250 8 0.857512 1.119365 -0.188241 15.9949146 9 0.928260 1.950433 0.292938 1.0078250 10 -2.099111 -0.284622 0.652952 12.0000000 11 -3.067807 -0.777203 0.621499 1.0078250 12 -1.380759 -0.972940 1.109728 1.0078250 13 -2.184335 0.600723 1.288730 1.0078250 14 -1.748118 0.046100 -0.678408 15.9949146 15 -0.890810 0.497252 -0.640108 1.0078250 EM-g-1 ATOM NO. A B C MASS 1 -1.552529 1.225313 0.013973 12.0000000 2 -0.624826 1.491649 0.521588 1.0078250 3 -1.453939 1.467287 -1.043593 1.0078250 4 -2.356115 1.830254 0.436055 1.0078250 5 -1.844097 -0.254485 0.188238 12.0000000 6 -2.774519 -0.519076 -0.312751 1.0078250 7 -1.964686 -0.489013 1.250933 1.0078250 8 -0.840550 -1.074889 -0.394410 15.9949146 9 -0.004360 -0.866601 0.051425 1.0078250 10 2.275310 0.394556 -0.504133 12.0000000 11 3.101448 1.046298 -0.221042 1.0078250 12 1.506993 0.984042 -0.994837 1.0078250 13 2.628377 -0.368012 -1.197939 1.0078250 14 1.659191 -0.189729 0.648161 15.9949146 15 2.300506 -0.763810 1.077882 1.0078250 ME-g-2 ATOM NO. x y z MASS 1 -2.798686 -0.365523 -0.170291 12.0000000 2 -2.706028 -0.827497 -1.151253 1.0078250 3 -3.332276 0.579125 -0.281204 1.0078250 4 -3.397052 -1.015338 0.468282 1.0078250 5 -1.431582 -0.144109 0.440397 12.0000000 6 -1.513248 0.307726 1.431334 1.0078250 7 -0.894782 -1.084074 0.548225 1.0078250 8 -0.593823 0.663660 -0.399622 15.9949146 9 -0.997309 1.534883 -0.477946 1.0078250 10 2.787934 -0.383910 -0.386444 12.0000000 11 3.725427 -0.696855 0.066603 1.0078250 12 2.299509 -1.264212 -0.812036 1.0078250 13 3.012346 0.314827 -1.196003 1.0078250 14 2.006277 0.216635 0.632618 15.9949146 15 1.157778 0.470299 0.238057 1.0078250 EM-t ATOM NO. A B C MASS 1 -2.895158 -0.251034 0.126969 12.0000000 2 -2.826422 -1.309013 0.374703 1.0078250 3 -3.222777 -0.161398 -0.907432 1.0078250 4 -3.641336 0.212155 0.772095 1.0078250 5 -1.549695 0.414585 0.305773 12.0000000 6 -1.623644 1.480490 0.067260 1.0078250 7 -1.223294 0.329826 1.347473 1.0078250 8 -0.624426 -0.228532 -0.561546 15.9949146 9 0.245938 0.178717 -0.427308 1.0078250 10 2.679561 -0.615227 0.238093 12.0000000 11 3.649659 -0.456296 0.708132 1.0078250 12 2.033471 -1.152874 0.924793 1.0078250 13 2.801405 -1.210344 -0.666604 1.0078250 14 2.028047 0.629188 -0.036596 15.9949146 15 2.549555 1.108067 -0.687679 1.0078250 EM-g-2 ATOM NO. A B C MASS 1 -1.739509 1.093777 -0.287932 12.0000000 2 -2.303557 0.857652 -1.188802 1.0078250 3 -0.777158 1.510385 -0.587748 1.0078250 4 -2.281999 1.853098 0.276855 1.0078250 5 -1.539839 -0.157275 0.547948 12.0000000 6 -1.004730 0.090446 1.472341 1.0078250 7 -2.501511 -0.580357 0.835820 1.0078250 8 -0.859621 -1.181218 -0.164200 15.9949146 9 -0.014150 -0.806644 -0.457979 1.0078250 10 2.155471 0.282123 0.662184 12.0000000 11 3.139014 0.751031 0.661388 1.0078250 12 1.443191 0.962017 1.120576 1.0078250 13 2.187072 -0.640233 1.242411 1.0078250 14 1.689295 0.047558 -0.669844 15.9949146 15 2.328124 -0.515334 -1.118448 1.0078250 ____________________________________________________________________________ | | | KRA - SINGLE ISOTOPIC SUBSTITUTION - Various permutations | | of Kraitchman's equations for symmetric/asymmetric tops | |____________________________________________________________________________| version 27.XI.2013 Zbigniew KISIEL ------------------------------------------------------------------------------ Ethanol Methanol ------------------------------------------------------------------------------ parent species Planar calculation will be made from I.a and I.b ------------------------------------------------------------------------------ EHMD ------------------------------------------------------------------------------ The parent species: X, Y, Z = 7278.99300000 1909.88000000 1675.69600000 eX, eY, eZ = 0.00800000 0.00100000 0.00100000 IX, IY, IZ = 69.42979681 264.61296259 301.59349011 eIX,eIY,eIZ = 0.00007631 0.00013855 0.00017998 PX, PY, PZ = 248.38832794 53.20516216 16.22463465 Mass = 78.06807956 The isotopic species: X, Y, Z = 7235.60000000 1908.49700000 1673.90700000 eX, eY, eZ = 0.50000000 0.00200000 0.00200000 IX, IY, IZ = 69.84617793 264.80471544 301.91582029 eIX,eIY,eIZ = 0.00482656 0.00027750 0.00036073 PX, PY, PZ = 248.43717890 53.47864139 16.36753654 Mass change = 1.00627670 Total mass = 79.07435626 M DM/(M+DM) = 0.99347112 KRAITCHMAN RESULTS: a b PLANAR: 0.43886 +- 0.00035 0.64771 +- 0.00375 +Costain err. 0.43886 +- 0.00344 0.64771 +- 0.00441 a b c NONPLANAR: 0.22152 +- 0.00550 0.52372 +- 0.00232 0.38070 +- 0.00323 +Costain err. 0.22152 +- 0.00873 0.52372 +- 0.00369 0.38070 +- 0.00510 R= 0.68432 +- 0.00490 DIX,DIY,DIZ = 0.41638111 0.19175284 0.32233019 DPX,DPY,DPZ = 0.04885096 0.27347923 0.14290189 IXY,IXZ,IYZ = -195.18316578 -232.16369329 -36.98052751 ------------------------------------------------------------------------------ EDMH ------------------------------------------------------------------------------ The parent species: X, Y, Z = 7278.99300000 1909.88000000 1675.69600000 eX, eY, eZ = 0.00800000 0.00100000 0.00100000 IX, IY, IZ = 69.42979681 264.61296259 301.59349011 eIX,eIY,eIZ = 0.00007631 0.00013855 0.00017998 PX, PY, PZ = 248.38832794 53.20516216 16.22463465 Mass = 78.06807956 The isotopic species: X, Y, Z = 6911.00000000 1900.20600000 1649.31500000 eX, eY, eZ = 1.00000000 0.00500000 0.00500000 IX, IY, IZ = 73.12675517 265.96011432 306.41751576 eIX,eIY,eIZ = 0.01058121 0.00069982 0.00092892 PX, PY, PZ = 249.62543745 56.79207830 16.33467687 Mass change = 1.00627670 Total mass = 79.07435626 M DM/(M+DM) = 0.99347112 KRAITCHMAN RESULTS: a b PLANAR: 1.15340 +- 0.00031 1.93570 +- 0.00277 +Costain err. 1.15340 +- 0.00134 1.93570 +- 0.00288 a b c NONPLANAR: 1.10534 +- 0.00238 1.90330 +- 0.00142 0.34951 +- 0.00845 +Costain err. 1.10534 +- 0.00274 1.90330 +- 0.00162 0.34951 +- 0.00948 R= 2.22856 +- 0.00245 DIX,DIY,DIZ = 3.69695836 1.34715173 4.82402565 DPX,DPY,DPZ = 1.23710951 3.58691614 0.11004222 IXY,IXZ,IYZ = -195.18316578 -232.16369329 -36.98052751 ------------------------------------------------------------------------------ XIAM Fits Normal Species: J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 1 3 2 1 2 S 1 10.4004294 0.0166 10.4004460 Err 0.2D-04 - 2: 3 0 3 2 0 2 S 1 10.7263043 0.0077 10.7263120 Err 0.2D-04 - 3: 3 2 2 2 2 1 S 1 10.7562501 -0.0041 10.7562460 Err 0.2D-04 - 4: 3 2 1 2 2 0 S 1 10.7861652 -0.0032 10.7861620 Err 0.2D-04 - 5: 3 1 2 2 1 1 S 1 11.1026573 -0.0253 11.1026320 Err 0.2D-04 - 6: 4 1 4 3 1 3 S 1 13.8584070 0.0110 13.8584180 Err 0.2D-04 - 7: 4 0 4 3 0 3 S 1 14.2666599 -0.0239 14.2666360 Err 0.2D-04 - 8: 4 2 3 3 2 2 S 1 14.3353116 0.0124 14.3353240 Err 0.2D-04 - 9: 4 3 2 3 3 1 S 1 14.3557234 -0.0114 14.3557120 Err 0.2D-04 - 10: 4 3 1 3 3 0 S 1 14.3566219 0.0061 14.3566280 Err 0.2D-04 - 11: 4 2 2 3 2 1 S 1 14.4097440 -0.0160 14.4097280 Err 0.2D-04 - 12: 4 1 3 3 1 2 S 1 14.7938313 0.0107 14.7938420 Err 0.2D-04 - 13: 5 1 5 4 1 4 S 1 17.3092598 -0.0238 17.3092360 Err 0.2D-04 - 14: 5 0 5 4 0 4 S 1 17.7780513 -0.0053 17.7780460 Err 0.2D-04 - 15: 5 2 4 4 2 3 S 1 17.9089378 0.0242 17.9089620 Err 0.2D-04 - 16: 5 3 3 4 3 2 S 1 17.9498252 0.0048 17.9498300 Err 0.2D-04 - 17: 5 3 2 4 3 1 S 1 17.9529638 -0.0018 17.9529620 Err 0.2D-04 - 18: 5 4 2 4 4 1 S 1 17.9423476 0.0064 17.9423540 Err 0.2D-04 - 19: 2 1 1 1 0 1 S 1 13.0084224 -0.0104 13.0084120 Err 0.2D-04 - 20: 7 2 6 7 1 6 S 1 13.2944996 -0.0096 13.2944900 Err 0.2D-04 - 21: 6 0 6 5 1 4 S 1 13.8089045 -0.0025 13.8089020 Err 0.2D-04 - 22: 5 2 4 5 1 4 S 1 14.7345809 0.0291 14.7346100 Err 0.2D-04 - 23: 4 2 3 4 1 3 S 1 15.3018768 -0.0288 15.3018480 Err 0.2D-04 - 24: 8 1 7 7 2 5 S 1 15.2382509 -0.0429 15.2382080 Err 0.2D-04 - 25: 3 2 2 3 1 2 S 1 15.7603965 -0.0005 15.7603960 Err 0.2D-04 - 26: 2 2 1 2 1 1 S 1 16.1068037 0.0043 16.1068080 Err 0.2D-04 - 27: 7 0 7 6 1 5 S 1 16.3584799 0.0381 16.3585180 Err 0.2D-04 - 28: 2 2 0 2 1 2 S 1 16.8167910 0.0050 16.8167960 Err 0.2D-04 - 29: 3 1 2 2 0 2 S 1 16.9475701 -0.0001 16.9475700 Err 0.2D-04 - 30: 3 2 1 3 1 3 S 1 17.2025268 -0.0148 17.2025120 Err 0.2D-04 - 31: 6 0 6 5 1 5 S 1 17.3160247 0.0033 17.3160280 Err 0.2D-04 - 32: 3 2 2 3 1 3 S 1 17.1651186 0.0014 17.1651200 Err 0.2D-04 - 33: 3 1 3 2 0 2 S 1 15.5428480 0.0000 15.5428480 Err 0.2D-04 - 34: 4 2 2 4 1 3 S 1 15.4137174 -0.0034 15.4137140 Err 0.2D-04 - 35: 5 2 3 5 1 4 S 1 14.9938651 -0.0091 14.9938560 Err 0.2D-04 - 36: 2 1 2 1 0 1 S 1 12.3059282 0.0078 12.3059360 Err 0.2D-04 - 37: 7 1 6 7 0 7 S 1 9.4448480 0.0120 9.4448600 Err 0.2D-04 - 38: 4 0 4 3 1 3 S 1 9.4501162 0.0118 9.4501280 Err 0.2D-04 - 39: 1 1 1 0 0 0 S 1 8.9546369 -0.0149 8.9546220 Err 0.2D-04 - 40: 6 1 5 6 0 6 S 1 8.3382041 0.0499 8.3382540 Err 0.2D-04 - 41: 3 2 1 3 1 2 S 1 15.7978047 0.0113 15.7978160 Err 0.2D-04 - 42: 8 2 7 8 1 7 S 1 12.4371420 0.0200 12.4371620 Err 0.2D-04 - 43: 9 2 8 9 1 8 S 1 11.5028224 0.0136 11.5028360 Err 0.2D-04 - 44: 5 0 5 4 1 3 S 1 11.0296141 0.0139 11.0296280 Err 0.2D-04 - 45: 7 1 6 6 2 4 S 1 11.2270267 0.0473 11.2270740 Err 0.2D-04 - 46: 10 2 9 10 1 9 S 1 10.5063956 -0.0136 10.5063820 Err 0.2D-04 - 47: 1 1 0 0 0 0 S 1 9.1888146 0.0274 9.1888420 Err 0.2D-04 - 48: 4 0 4 3 1 2 S 1 8.0453941 0.0059 8.0454000 Err 0.2D-04 - 49: 5 2 3 4 2 2 S 1 18.0563814 -0.0054 18.0563760 Err 0.2D-04 - 50: 5 1 4 4 1 3 S 1 18.4762337 0.0023 18.4762360 Err 0.2D-04 - 51: 4 K -1 3 K -1 S 2 14.7840434 0.0084 14.7840518 Err 0.2D-04 - 52: 4 K 0 3 K 0 S 2 14.2587886 0.0836 14.2588722 Err 0.2D-04 - 53: 4 K 1 3 K 1 S 2 13.8617020 -0.0019 13.8617002 Err 0.2D-04 - 54: 3 K -1 2 K -1 S 2 11.0858756 -0.0536 11.0858220 Err 0.2D-04 - 55: 3 K 0 2 K 0 S 2 10.7207208 0.0836 10.7208043 Err 0.2D-04 - 56: 3 K -2 2 K -2 S 2 10.7683014 0.0089 10.7683103 Err 0.2D-04 - 57: 3 K 2 2 K 2 S 2 10.7679390 -0.0799 10.7678590 Err 0.2D-04 - 58: 3 K 1 2 K 1 S 2 10.4121486 -0.0044 10.4121442 Err 0.2D-04 - 59: 5 K 1 4 K 1 S 2 17.3099308 -0.0059 17.3099249 Err 0.2D-04 - 60: 5 K 0 4 K 0 S 2 17.7673451 -0.0706 17.7672745 Err 0.2D-04 - 61: 5 K 2 4 K 2 S 2 17.9563181 -0.0193 17.9562988 Err 0.2D-04 - 62: 4 K -2 3 K -2 S 2 14.3724889 0.0442 14.3725331 Err 0.2D-04 - 63: 4 K 2 3 K 2 S 2 14.3644183 -0.0354 14.3643829 Err 0.2D-04 - 64: 5 K 3 4 K 3 S 2 17.9468458 -0.0862 17.9467596 Err 0.2D-04 - 65: 5 K -3 4 K -3 S 2 17.9454743 0.0701 17.9455444 Err 0.2D-04 - 66: 4 K 3 3 K 3 S 2 14.3524606 -0.0695 14.3523911 Err 0.2D-04 - 67: 4 K -3 3 K -3 S 2 14.3514685 0.0586 14.3515271 Err 0.2D-04 - Maximum (obs-calc)/err in line 64 0.0000862 Lines fitted = 67 MICROWAVE RMS = 0.032086 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.604313 = [(sum((o-c)/err)^2)/n]^(1/2) RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 67 0.032086 0.037833 Parameters and Errors BJ 1.792423199 { 0.000001644} BK 5.482330869 { 0.000043047} B- -0.117187167 { 0.000005099} DJ 4.706416E-6 { 0.030105E-6} DJK -1.565141E-6 { 0.126349E-6} DK 38.360580E-6 { 3.176448E-6} dj 0.809669E-6 { 0.010591E-6} dk -0.014381E-6 { 0.006856E-6} \F 152.931591552 { derived} V1n 5702.490206 { 29.809113} \rho 0.026413563 { derived} \beta 0.393745679 { derived} \gamma 0.666631168 { derived} F0 149.721195297 { 0.926732823} epsil 0.604132007 { 0.006630021} delta 1.044866518 { 0.001828002} Standard Deviation 0.035740 MHz ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 7.274754068 0.000043180 B_y 1.909610366 0.000005454 B_x 1.675236032 0.000005259 Ray's kappa -0.91629 F0(calc) 149.721195297 0.926732823 I_alpha 3.375467775 0.020893213 <(i,x) <(i,y) <(i,z) 44.6206 60.5752 59.8664 d<(i,x) d<(i,y) d<(i,z) 0.3279 0.3444 0.1047 V1n_1 2.275472 kj +/- 0.011895 kj 0.543474 kcal +/- 0.002841 kcal 190.214572 cm +/- 0.9943 cm s= 16.572378 Errors of fitted linear combinations 0.000001644 0.000043047 0.000005099 0.000000030 0.000000126 0.000003176 0.000000011 0.000000007 0.006630021 0.001828002 0.926732823 29.809112798 Correlation Matrix of fitted linear combinations BJ 1.000 BK -0.062 1.000 B- -0.062 0.724 1.000 DJ 0.845 -0.107 0.094 1.000 DJK 0.536 0.006 -0.158 0.354 1.000 DK -0.201 0.294 -0.025 -0.273 -0.057 1.000 dj -0.182 -0.001 -0.271 -0.382 0.258 0.101 1.000 dk -0.547 0.070 -0.124 -0.674 -0.296 0.276 0.655 1.000 epsil_ -0.107 0.711 0.971 0.035 -0.129 -0.060 -0.064 -0.009 1.000 delta_ -0.029 0.910 0.758 0.039 -0.047 -0.041 -0.066 -0.029 0.761 1.000 F0_1 0.008 0.917 0.759 -0.040 -0.019 -0.049 -0.052 -0.025 0.747 0.914 1.000 V1n_1 0.015 0.907 0.750 -0.053 -0.015 -0.048 -0.052 -0.025 0.734 0.887 0.997 1.000 strongest correlation between 12 and 11 ( 0.9973) Freedom Cofreedom Matrix of linear comb. BJ 0.351 BK 0.993 0.067 B- 0.998 0.796 0.067 DJ 0.513 0.977 0.997 0.316 DJK 0.913 0.867 0.901 0.967 0.447 DK 0.986 0.476 0.932 0.968 0.863 0.189 dj 0.992 0.950 0.615 0.961 0.829 0.927 0.221 dk 0.912 0.975 0.918 0.849 0.865 0.955 0.727 0.429 epsil_ 0.997 0.800 0.177 1.000 0.899 0.925 0.627 0.924 0.071 delta_ 0.993 0.418 0.783 0.978 0.898 0.697 0.963 0.984 0.779 0.092 F0_1 0.996 0.586 0.781 0.999 0.954 0.927 0.973 0.986 0.791 0.517 0.029 V1n_1 0.996 0.569 0.773 0.999 0.927 0.873 0.957 0.977 0.785 0.515 0.118 0.029 minimum cofreedom between 12 and 11 ( 0.1182) Eigenvalues and Eigenvector Matrix of SVD-FIT 0.339756D-03 0.000-0.255-0.223 0.002 0.001 0.002 0.005 0.001-0.205-0.185-0.631-0.641 0.607724D-02 0.029 0.033-0.682-0.045 0.037 0.011 0.084 0.019-0.646-0.053 0.199 0.250 0.163959D-01 0.111-0.692 0.042 0.134 0.006-0.611-0.147-0.117 0.008-0.174 0.108 0.198 0.338325D-01 -0.261-0.170-0.174-0.366-0.031-0.089 0.693 0.311 0.332-0.190 0.003 0.079 0.414455D-01 0.078 0.092-0.216 0.180 0.091-0.413 0.236-0.006 0.103 0.751 0.090-0.298 0.677812D-01 -0.549-0.081 0.054-0.460-0.422-0.137-0.389 0.132-0.162 0.277 0.056-0.076 0.302721D+00 0.247-0.229-0.068 0.389-0.711 0.282 0.078 0.344 0.045 0.076 0.114-0.032 0.584636D+00 0.308 0.231 0.265-0.090 0.090-0.326-0.053 0.694-0.255 0.006-0.281 0.172 0.808741D+00 0.167 0.343-0.299-0.095-0.422-0.276-0.080-0.320 0.293-0.058-0.445 0.325 0.178872D+01 0.450 0.076-0.271-0.402 0.031-0.049-0.319 0.142 0.298-0.203 0.403-0.373 0.230177D+01 0.474-0.266 0.260-0.520-0.094 0.211 0.246-0.302-0.228 0.306-0.087 0.086 0.604754D+01 0.001-0.334-0.313-0.040 0.331 0.348-0.325 0.240 0.316 0.334-0.282 0.322 EtOD/MeOD J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 0 3 2 0 2 S 1 10.6018629 -0.0269 10.6018360 Err 0.2D-04 - 2: 3 1 2 2 1 1 S 1 11.0094883 -0.0383 11.0094500 Err 0.2D-04 - 3: 4 1 4 3 1 3 S 1 13.6647196 0.0124 13.6647320 Err 0.2D-04 - 4: 4 0 4 3 0 3 S 1 14.0927246 -0.0126 14.0927120 Err 0.2D-04 - 5: 4 2 3 3 2 2 S 1 14.1774183 -0.0343 14.1773840 Err 0.2D-04 - 6: 4 2 2 3 2 1 S 1 14.2692661 -0.0161 14.2692500 Err 0.2D-04 - 7: 4 1 3 3 1 2 S 1 14.6673872 -0.0172 14.6673700 Err 0.2D-04 - 8: 5 1 5 4 1 4 S 1 17.0642472 -0.0152 17.0642320 Err 0.2D-04 - 9: 5 0 5 4 0 4 S 1 17.5484234 0.0286 17.5484520 Err 0.2D-04 - 10: 5 2 4 4 2 3 S 1 17.7093605 0.0275 17.7093880 Err 0.2D-04 - 11: 5 3 3 4 3 2 S 1 17.7596253 -0.0673 17.7595580 Err 0.2D-04 - 12: 5 3 2 4 3 1 S 1 17.7640988 -0.0548 17.7640440 Err 0.2D-04 - 13: 5 2 3 4 2 2 S 1 17.8907717 0.0683 17.8908400 Err 0.2D-04 - 14: 5 1 4 4 1 3 S 1 18.3144185 0.0415 18.3144600 Err 0.2D-04 - 15: 3 2 2 2 2 1 S 1 10.6388640 0.0620 10.6389260 Err 0.2D-04 - 16: 3 2 1 2 2 0 S 1 10.6758316 0.0824 10.6759140 Err 0.2D-04 - 17: 3 1 3 2 1 2 S 1 10.2566048 -0.0038 10.2566010 Err 0.2D-04 - 18: 4 K 0 3 K 0 S 2 14.0863169 0.0155 14.0863324 Err 0.2D-04 - 19: 4 K -1 3 K -1 S 2 14.6605028 -0.0172 14.6604856 Err 0.2D-04 - 20: 5 K 0 4 K 0 S 2 17.5395382 -0.0037 17.5395346 Err 0.2D-04 - 21: 3 K 0 2 K 0 S 2 10.5973807 0.0274 10.5974081 Err 0.2D-04 - 22: 3 K -1 2 K -1 S 2 10.9982969 -0.0896 10.9982072 Err 0.2D-04 - 23: 3 K 1 2 K 1 S 2 10.2635796 0.0021 10.2635817 Err 0.2D-04 - 24: 4 K 1 3 K 1 S 2 13.6662333 0.0377 13.6662710 Err 0.2D-04 - 25: 3 K -2 2 K -2 S 2 10.6555372 -0.0502 10.6554869 Err 0.2D-04 - 26: 3 K 2 2 K 2 S 2 10.6541051 -0.0731 10.6540319 Err 0.2D-04 - 27: 4 K 2 3 K 2 S 2 14.2119159 -0.0361 14.2118799 Err 0.2D-04 - 28: 4 K -2 3 K -2 S 2 14.2281184 -0.0133 14.2281051 Err 0.2D-04 - 29: 5 K -3 4 K -3 S 2 17.7570005 -0.0250 17.7569756 Err 0.2D-04 - 30: 5 K -2 4 K -2 S 2 17.8342464 0.0435 17.8342899 Err 0.2D-04 - 31: 5 K -1 4 K -1 S 2 18.3082676 0.0863 18.3083538 Err 0.2D-04 - Maximum (obs-calc)/err in line 22 0.0000896 Lines fitted = 31 MICROWAVE RMS = 0.044248 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.212408 = [(sum((o-c)/err)^2)/n]^(1/2) RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 31 0.044248 0.052812 Parameters and Errors BJ 1.772924614 { 0.000001261} BK 5.097481101 { 0.000811909} B- -0.125634315 { 0.000004914} \F 152.841642697 { derived} V1n 5983.971429 { 4.211286} \rho 0.025378836 { derived} \beta 0.402059378 { derived} \gamma 0.650123203 { derived} epsil 0.583207412 { 0.007392763} delta 1.036822734 { 0.001585476} Standard Deviation 0.050289 MHz ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 6.870405715 0.000812149 B_y 1.898558929 0.000005250 B_x 1.647290299 0.000004891 Ray's kappa -0.90379 F0(calc) 149.721195297 0.000000000 I_alpha 3.375467775 0.000000000 <(i,x) <(i,y) <(i,z) 44.0690 61.7031 59.4056 d<(i,x) d<(i,y) d<(i,z) 0.3450 0.3742 0.0908 V1n_1 2.387792 kj +/- 0.001680 kj 0.570300 kcal +/- 0.000401 kcal 199.603774 cm +/- 0.1405 cm s= 17.400643 Errors of fitted linear combinations 0.000001261 0.000811909 0.000004914 4.211286224 0.007392763 0.001585476 Correlation Matrix of fitted linear combinations BJ 1.000 BK -0.189 1.000 B- -0.147 -0.376 1.000 V1n_1 0.317 -0.296 0.034 1.000 epsil_ -0.289 -0.226 0.568 -0.137 1.000 delta_ -0.427 0.316 0.163 -0.879 0.243 1.000 strongest correlation between 6 and 4 (-0.8790) Freedom Cofreedom Matrix of linear comb. BJ 0.870 BK 0.987 0.823 B- 0.994 0.927 0.714 V1n_1 0.971 0.973 0.962 0.433 epsil_ 0.967 0.983 0.857 0.994 0.785 delta_ 0.937 0.953 0.950 0.477 0.985 0.400 minimum cofreedom between 6 and 4 ( 0.4772) Eigenvalues and Eigenvector Matrix of SVD-FIT 0.879234D-01 -0.151 0.123 0.042-0.652 0.091 0.726 0.308191D+00 0.133 0.381-0.704-0.172-0.553-0.082 0.763861D+00 0.689-0.603 0.032-0.357-0.171-0.056 0.115452D+01 0.473 0.457 0.503 0.305-0.353 0.311 0.132730D+01 0.486 0.434-0.180-0.125 0.708-0.163 0.235820D+01 0.156-0.280-0.466 0.555 0.178 0.583 EtOD/MeOH J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 0 3 2 0 2 S 1 10.6114043 -0.0083 10.6113960 Err 0.2D-04 - 2: 3 2 2 2 2 1 S 1 10.6480860 -0.0440 10.6480420 Err 0.2D-04 - 3: 3 2 1 2 2 0 S 1 10.6847358 -0.0238 10.6847120 Err 0.2D-04 - 4: 3 1 2 2 1 1 S 1 11.0184452 0.0128 11.0184580 Err 0.2D-04 - 5: 3 1 3 2 1 2 S 1 10.2661943 -0.0123 10.2661820 Err 0.2D-04 - 6: 4 0 4 3 0 3 S 1 14.1058040 -0.0060 14.1057980 Err 0.2D-04 - 7: 4 2 3 3 2 2 S 1 14.1897764 -0.0284 14.1897480 Err 0.2D-04 - 8: 4 2 2 3 2 1 S 1 14.2808429 0.0151 14.2808580 Err 0.2D-04 - 9: 4 1 3 3 1 2 S 1 14.6794313 0.0407 14.6794720 Err 0.2D-04 - 10: 5 1 5 4 1 4 S 1 17.0804631 0.0329 17.0804960 Err 0.2D-04 - 11: 5 0 5 4 0 4 S 1 17.5653067 -0.0047 17.5653020 Err 0.2D-04 - 12: 5 2 4 4 2 3 S 1 17.7249076 0.0044 17.7249120 Err 0.2D-04 - 13: 5 3 3 4 3 2 S 1 17.7747526 -0.0986 17.7746540 Err 0.2D-04 - 14: 5 3 2 4 3 1 S 1 17.7791530 -0.1030 17.7790500 Err 0.2D-04 - 15: 5 2 3 4 2 2 S 1 17.9048085 0.1015 17.9049100 Err 0.2D-04 - 16: 5 1 4 4 1 3 S 1 18.3296474 0.0906 18.3297380 Err 0.2D-04 - 17: 4 1 4 3 1 3 S 1 13.6775908 -0.0288 13.6775620 Err 0.2D-04 - 18: 4 K 0 3 K 0 S 2 14.0977638 0.0563 14.0978201 Err 0.2D-04 - 19: 5 K 0 4 K 0 S 2 17.5541207 -0.0270 17.5540937 Err 0.2D-04 - 20: 3 K 0 2 K 0 S 2 10.6057886 0.0972 10.6058859 Err 0.2D-04 - 21: 3 K -2 2 K -2 S 2 10.6639170 -0.0040 10.6639131 Err 0.2D-04 - 22: 3 K 2 2 K 2 S 2 10.6629803 -0.0480 10.6629323 Err 0.2D-04 - 23: 4 K 1 3 K 1 S 2 13.6805381 0.0245 13.6805626 Err 0.2D-04 - 24: 4 K 2 3 K 2 S 2 14.2248643 -0.0276 14.2248367 Err 0.2D-04 - 25: 4 K -2 3 K -2 S 2 14.2379574 0.0245 14.2379818 Err 0.2D-04 - 26: 4 K -1 3 K -1 S 2 14.6705087 0.0380 14.6705467 Err 0.2D-04 - 27: 3 K 1 2 K 1 S 2 10.2764018 0.0327 10.2764346 Err 0.2D-04 - 28: 3 K -1 2 K -1 S 2 11.0034961 -0.0610 11.0034351 Err 0.2D-04 - 29: 5 K 1 4 K 1 S 2 17.0815275 0.0825 17.0816100 Err 0.2D-04 - 30: 5 K -3 4 K -3 S 2 17.7712229 -0.0364 17.7711865 Err 0.2D-04 - 31: 5 K 3 4 K 3 S 2 17.7726150 -0.1607 17.7724543 Err 0.2D-04 - 32: 5 K -2 4 K -2 S 2 17.8425610 0.0669 17.8426279 Err 0.2D-04 - Maximum (obs-calc)/err in line 31 0.0001607 Lines fitted = 32 MICROWAVE RMS = 0.058285 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.914241 = [(sum((o-c)/err)^2)/n]^(1/2) RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 32 0.058285 0.069213 Parameters and Errors BJ 1.774408152 { 0.000001641} BK 5.132687427 { 0.001154488} B- -0.125538501 { 0.000008151} \F 152.849959365 { derived} V1n 5696.494665 { 4.408302} \rho 0.025472364 { derived} \beta 0.401428802 { derived} \gamma 0.656406096 { derived} epsil 0.589311721 { 0.008853150} delta 1.037637724 { 0.001749882} Standard Deviation 0.065942 MHz ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 6.907095578 0.001154457 B_y 1.899946652 0.000008856 B_x 1.648869651 0.000007735 Ray's kappa -0.90450 F0(calc) 149.721195297 0.000000000 I_alpha 3.375467775 0.000000000 <(i,x) <(i,y) <(i,z) 44.2797 61.4028 59.4523 d<(i,x) d<(i,y) d<(i,z) 0.4096 0.4454 0.1003 V1n_1 2.273080 kj +/- 0.001759 kj 0.542902 kcal +/- 0.000420 kcal 190.014582 cm +/- 0.1470 cm s= 16.563795 Errors of fitted linear combinations 0.000001641 0.001154488 0.000008151 4.408302352 0.008853150 0.001749882 Correlation Matrix of fitted linear combinations BJ 1.000 BK 0.019 1.000 B- -0.348 -0.536 1.000 V1n_1 0.357 -0.157 -0.117 1.000 epsil_ -0.376 -0.413 0.737 -0.320 1.000 delta_ -0.457 0.102 0.343 -0.855 0.413 1.000 strongest correlation between 6 and 4 (-0.8550) Freedom Cofreedom Matrix of linear comb. BJ 0.857 BK 0.997 0.774 B- 0.965 0.875 0.548 V1n_1 0.967 0.992 0.947 0.463 epsil_ 0.960 0.951 0.740 0.956 0.621 delta_ 0.936 0.982 0.918 0.528 0.952 0.431 minimum cofreedom between 6 and 4 ( 0.5279) Eigenvalues and Eigenvector Matrix of SVD-FIT 0.934128D-01 0.190 0.017-0.279 0.582-0.301-0.675 0.197760D+00 0.069 0.427-0.657-0.363-0.460 0.195 0.876118D+00 -0.710 0.564 0.150 0.378-0.054 0.102 0.114994D+01 0.294-0.082 0.416 0.292-0.664 0.456 0.122927D+01 0.606 0.659 0.167 0.129 0.387 0.057 0.245350D+01 -0.035 0.242 0.516-0.534-0.323-0.533 EtOH/MeOD J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 1 3 2 1 2 S 1 10.3902516 -0.0196 10.3902320 Err 0.2D-04 - 2: 3 0 3 2 0 2 S 1 10.7164513 -0.0233 10.7164280 Err 0.2D-04 - 3: 3 2 2 2 2 1 S 1 10.7467340 -0.0480 10.7466860 Err 0.2D-04 - 4: 3 2 1 2 2 0 S 1 10.7769843 -0.0623 10.7769220 Err 0.2D-04 - 5: 3 1 2 2 1 1 S 1 11.0936949 -0.0269 11.0936680 Err 0.2D-04 - 6: 4 1 4 3 1 3 S 1 13.8447456 -0.0116 13.8447340 Err 0.2D-04 - 7: 4 0 4 3 0 3 S 1 14.2531419 -0.0059 14.2531360 Err 0.2D-04 - 8: 4 2 3 3 2 2 S 1 14.3225582 0.0058 14.3225640 Err 0.2D-04 - 9: 4 2 2 3 2 1 S 1 14.3978182 -0.0202 14.3977980 Err 0.2D-04 - 10: 4 1 3 3 1 2 S 1 14.7817760 -0.0240 14.7817520 Err 0.2D-04 - 11: 5 1 5 4 1 4 S 1 17.2920461 0.0039 17.2920500 Err 0.2D-04 - 12: 5 0 5 4 0 4 S 1 17.7605740 0.0280 17.7606020 Err 0.2D-04 - 13: 5 2 4 4 2 3 S 1 17.8928912 0.0328 17.8929240 Err 0.2D-04 - 14: 5 3 3 4 3 2 S 1 17.9342264 0.0756 17.9343020 Err 0.2D-04 - 15: 5 3 2 4 3 1 S 1 17.9374304 0.0496 17.9374800 Err 0.2D-04 - 16: 5 2 3 4 2 2 S 1 18.0419489 -0.0109 18.0419380 Err 0.2D-04 - 17: 5 1 4 4 1 3 S 1 18.4609856 0.0124 18.4609980 Err 0.2D-04 - 18: 3 K 0 2 K 0 S 2 10.7120095 0.0115 10.7120210 Err 0.2D-04 - 19: 4 K 1 3 K 1 S 2 13.8464832 -0.0378 13.8464454 Err 0.2D-04 - 20: 4 K -1 3 K -1 S 2 14.7743007 -0.0499 14.7742508 Err 0.2D-04 - 21: 3 K 1 2 K 1 S 2 10.3983124 -0.0543 10.3982581 Err 0.2D-04 - 22: 5 K 0 4 K 0 S 2 17.7520613 -0.0165 17.7520448 Err 0.2D-04 - 23: 4 K 0 3 K 0 S 2 14.2468774 0.0116 14.2468890 Err 0.2D-04 - 24: 5 K -2 4 K -2 S 2 17.9888115 0.0106 17.9888220 Err 0.2D-04 - 25: 5 K -1 4 K -1 S 2 18.4545366 0.0200 18.4545566 Err 0.2D-04 - 26: 3 K -2 2 K -2 S 2 10.7596105 -0.0161 10.7595944 Err 0.2D-04 - 27: 3 K 2 2 K 2 S 2 10.7588820 0.1016 10.7589836 Err 0.2D-04 - 28: 3 K -1 2 K -1 S 2 11.0811893 -0.0622 11.0811271 Err 0.2D-04 - 29: 4 K -2 3 K -2 S 2 14.3618651 -0.0103 14.3618548 Err 0.2D-04 - 30: 5 K 3 4 K 3 S 2 17.9319914 -0.0513 17.9319401 Err 0.2D-04 - 31: 5 K -3 4 K -3 S 2 17.9308401 0.0795 17.9309196 Err 0.2D-04 - Maximum (obs-calc)/err in line 27 0.0001016 Lines fitted = 31 MICROWAVE RMS = 0.040466 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 2.023301 = [(sum((o-c)/err)^2)/n]^(1/2) RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 31 0.040466 0.048298 Parameters and Errors BJ 1.790894660 { 0.000001136} BK 5.440766116 { 0.000930768} B- -0.117384203 { 0.000004926} \F 152.928398236 { derived} V1n 5997.038040 { 3.896510} \rho 0.026354337 { derived} \beta 0.393089684 { derived} \gamma 0.653914781 { derived} epsil 0.591763474 { 0.007422420} delta 1.042556645 { 0.001466373} Standard Deviation 0.045990 MHz ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 7.231660776 0.000930950 B_y 1.908278863 0.000005245 B_x 1.673510458 0.000004858 Ray's kappa -0.91552 F0(calc) 149.721195297 0.000000000 I_alpha 3.375467775 0.000000000 <(i,x) <(i,y) <(i,z) 44.2065 61.1975 59.7341 d<(i,x) d<(i,y) d<(i,z) 0.3451 0.3745 0.0840 V1n_1 2.393006 kj +/- 0.001555 kj 0.571546 kcal +/- 0.000371 kcal 200.039629 cm +/- 0.1300 cm s= 17.428746 Errors of fitted linear combinations 0.000001136 0.000930768 0.000004926 0.007422420 0.001466373 3.896510437 Correlation Matrix of fitted linear combinations BJ 1.000 BK -0.160 1.000 B- -0.174 -0.362 1.000 epsil_ -0.272 -0.251 0.628 1.000 delta_ -0.419 0.261 0.207 0.207 1.000 V1n_1 0.289 -0.290 0.081 -0.032 -0.839 1.000 strongest correlation between 6 and 5 (-0.8391) Freedom Cofreedom Matrix of linear comb. BJ 0.876 BK 0.990 0.854 B- 0.992 0.939 0.663 epsil_ 0.971 0.982 0.818 0.755 delta_ 0.938 0.969 0.933 0.989 0.438 V1n_1 0.976 0.977 0.950 0.999 0.528 0.473 minimum cofreedom between 6 and 5 ( 0.5281) Eigenvalues and Eigenvector Matrix of SVD-FIT 0.107256D+00 0.165-0.118-0.061-0.081-0.727 0.648 0.265494D+00 0.134 0.308-0.716-0.555-0.106-0.233 0.800496D+00 0.695-0.626 0.073-0.137-0.015-0.318 0.115837D+01 -0.503-0.528-0.439 0.329-0.287-0.291 0.129610D+01 0.438 0.418-0.192 0.713-0.215-0.206 0.237228D+01 0.164-0.217-0.498 0.223 0.575 0.546