____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 15a.XII.2010 Zbigniew KISIEL ______________________________________________________________________________ ACRYLONITRILE: ______________________________________________________________________________ ! ! Input data file for the STRFIT program from the PROSPE site for ! determining the r_e^SE geometry by using the alpha corrections ! at the CCSD(T) level ! NUMBER OF ATOMS = 7 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 12.0000000 2 1 0 0 1.340000 0.000000 0.000000 12.0000000 3 1 2 0 1.087000 121.800000 0.000000 1.0078250 4 1 2 3 1.089000 119.400000 180.000000 1.0078250 5 2 1 3 1.085000 120.400000 180.000000 1.0078250 6 2 1 4 1.432000 122.200000 180.000000 12.0000000 7 6 2 1 1.159000 180.000000 180.000000 14.0030740 TOTAL NUMBER OF PARAMETERS: 11 Parameters to be fitted: ------------------------ R( 2, 1) = 1.340000 R( 6, 2) = 1.432000 R( 7, 6) = 1.159000 R( 3, 1) = 1.087000 R( 4, 1) = 1.089000 R( 5, 2) = 1.085000 A( 3, 1, 2) = 121.800000 A( 4, 1, 2) = 119.400000 A( 5, 2, 1) = 120.400000 A( 6, 2, 1) = 122.200000 A( 7, 6, 2) = 180.000000 ! ! All rotational constants are for the S-reduction and are derived as follows: ! ! 1/ in the case of coupled fits the g.s. subset is subjected to ! an effective fit ! 2/ Colmont et al, J.Mol.Spectrosc. 181,330-344 (1997) published A-reduction ! constants and those have been converted to S-reduction by using ! the CONVC program from the PROSPE site ! 3/ the corrections are Be-B^S values form CFOUR evaluated at the ! CCSD(T)/cc-pVTZ level ! 4/ One published constant: A =41618.2 for CHD(c)=CH-CN from Colmont et al. ! not used due to very large deviation ! NO OF CONSTANTS TO FIT TO: 58 A exp = 49850.69649 corr = 49985.23349 (dB = 134.53700) B exp = 4971.16363 corr = 4986.36263 (dB = 15.19900) C exp = 4513.87724 corr = 4534.18424 (dB = 20.30700) Isotopic species 2: A exp = 49195.20200 corr = 49320.03000 (dB = 124.82800) B exp = 4837.57973 corr = 4852.49573 (dB = 14.91600) C exp = 4398.24238 corr = 4417.95338 (dB = 19.71100) Isotopic species 3: A exp = 40176.32700 corr = 40320.61600 (dB = 144.28900) B exp = 4910.89800 corr = 4925.15900 (dB = 14.26100) C exp = 4369.54300 corr = 4389.11600 (dB = 19.57300) Isotopic species 4: A exp = 39638.93400 corr = 39775.18400 (dB = 136.25000) B exp = 4805.99730 corr = 4820.06730 (dB = 14.07000) C exp = 4280.09280 corr = 4299.20580 (dB = 19.11300) Isotopic species 5: A exp = 49655.34310 corr = 49786.52410 (dB = 131.18100) B exp = 4819.66822 corr = 4834.28822 (dB = 14.62000) C exp = 4387.04612 corr = 4406.54012 (dB = 19.49400) Isotopic species 6: A exp = 48639.64330 corr = 48766.66830 (dB = 127.02500) B exp = 4948.97991 corr = 4963.70991 (dB = 14.73000) C exp = 4485.38300 corr = 4505.27700 (dB = 19.89400) Isotopic species 7: A exp = 40196.54300 corr = 40340.75900 (dB = 144.21600) B exp = 4934.35201 corr = 4948.64701 (dB = 14.29500) C exp = 4388.38784 corr = 4408.05184 (dB = 19.66400) Isotopic species 8: A exp = 39527.06000 corr = 39664.34000 (dB = 137.28000) B exp = 4913.06250 corr = 4926.93550 (dB = 13.87300) C exp = 4363.31500 corr = 4382.58400 (dB = 19.26900) Isotopic species 9: A exp = 49799.60580 corr = 49932.95980 (dB = 133.35400) B exp = 4948.36493 corr = 4963.51793 (dB = 15.15300) C exp = 4494.65455 corr = 4514.86355 (dB = 20.20900) Isotopic species 10: B exp = 4865.72430 corr = 4878.48830 (dB = 12.76400) C exp = 4349.52210 corr = 4368.01410 (dB = 18.49200) Isotopic species 11: B exp = 4638.59090 corr = 4653.41190 (dB = 14.82100) C exp = 4238.20850 corr = 4257.14250 (dB = 18.93400) Isotopic species 12: A exp = 34292.81000 corr = 34439.98600 (dB = 147.17600) B exp = 4835.17170 corr = 4847.44370 (dB = 12.27200) C exp = 4231.33120 corr = 4249.45020 (dB = 18.11900) Isotopic species 13: A exp = 40173.53000 corr = 40305.23600 (dB = 131.70600) B exp = 4610.25620 corr = 4624.36420 (dB = 14.10800) C exp = 4130.11750 corr = 4148.51450 (dB = 18.39700) Isotopic species 14: A exp = 34297.03900 corr = 34438.94000 (dB = 141.90100) B exp = 4528.78030 corr = 4541.22530 (dB = 12.44500) C exp = 3995.12210 corr = 4012.27810 (dB = 17.15600) Isotopic species 15: A exp = 47962.98300 corr = 48080.38200 (dB = 117.39900) B exp = 4818.70100 corr = 4833.16700 (dB = 14.46600) C exp = 4372.47720 corr = 4391.79620 (dB = 19.31900) Isotopic species 16: A exp = 49143.26800 corr = 49266.91000 (dB = 123.64200) B exp = 4813.95030 corr = 4828.81530 (dB = 14.86500) C exp = 4378.28180 corr = 4397.89080 (dB = 19.60900) Isotopic species 17: A exp = 48597.43600 corr = 48723.69300 (dB = 126.25700) B exp = 4925.58330 corr = 4940.26130 (dB = 14.67800) C exp = 4465.78040 corr = 4485.57040 (dB = 19.79000) Isotopic species 18: A exp = 48449.24800 corr = 48573.16400 (dB = 123.91600) B exp = 4796.60060 corr = 4810.76060 (dB = 14.16000) C exp = 4358.24780 corr = 4377.33380 (dB = 19.08600) Isotopic species 19: A exp = 48995.13300 corr = 49116.55800 (dB = 121.42500) B exp = 4689.30040 corr = 4703.64940 (dB = 14.34900) C exp = 4273.76150 corr = 4292.68250 (dB = 18.92100) Isotopic species 20: A exp = 49598.15900 corr = 49727.93700 (dB = 129.77800) B exp = 4800.26350 corr = 4814.84250 (dB = 14.57900) C exp = 4370.51920 corr = 4389.92820 (dB = 19.40900) ! ! Species 2 = 13CH2=CH-CN ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 ! ! Species 3 = CH2=CD-13CN ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 4 = 13CH2=CD-CN ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 5 = CH2=CH-C15N ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 7 4 15.0001089 ! ! Species 6 = CH2=13CH-CN ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 ! ! Species 7 = CH2=CD-CN ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 8 = CH2=13CD-CN ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 9 = CH2=CH-13CN ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 ! ! Species 10 = CHD(c)=CH-CN ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 ! ! Species 11 = CHD(t)=CH-CN ! ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 ! ! Species 12 = CHD(c)=CD-CN ! ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 13 = CHD(t)=CD-CN ! ISOTOPIC SPECIES 13, changes from parent species: atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 14 = CD2=CD-CN ! ISOTOPIC SPECIES 14, changes from parent species: atom no.,parameter no.,value 3 4 2.0141018 atom no.,parameter no.,value 4 4 2.0141018 atom no.,parameter no.,value 5 4 2.0141018 ! ! Species 15 = 13CH2=13CHCN ! ISOTOPIC SPECIES 15, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 2 4 13.0033548 ! ! Species 16 = 13CH2=CH13CN ! ISOTOPIC SPECIES 16, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 6 4 13.0033548 ! ! Species 17 = CH2=13CH13CN ! ISOTOPIC SPECIES 17, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 6 4 13.0033548 ! ! Species 18 = CH2=13CHC15N ! ISOTOPIC SPECIES 18, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 7 4 15.0001089 ! ! Species 19 = 13CH2=CHC15N ! ISOTOPIC SPECIES 19, changes from parent species: atom no.,parameter no.,value 1 4 13.0033548 atom no.,parameter no.,value 7 4 15.0001089 ! ! Species 20 = CH2=CH13C15N ! ISOTOPIC SPECIES 20, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 atom no.,parameter no.,value 7 4 15.0001089 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 49297.62380 B = 4976.74973 C = 4520.40106 I.a = 10.25159 I.b = 101.54801 I.c = 111.79960 Isot.species 2: A = 48635.94175 B = 4843.22032 C = 4404.60494 I.a = 10.39106 I.b = 104.34772 I.c = 114.73878 Isot.species 3: A = 39850.48879 B = 4913.50134 C = 4374.17284 I.a = 12.68188 I.b = 102.85517 I.c = 115.53705 Isot.species 4: A = 39310.26186 B = 4809.10366 C = 4284.90124 I.a = 12.85616 I.b = 105.08798 I.c = 117.94414 Isot.species 5: A = 49096.75168 B = 4825.16771 C = 4393.39073 I.a = 10.29353 I.b = 104.73812 I.c = 115.03166 Isot.species 6: A = 48106.78842 B = 4954.20938 C = 4491.64381 I.a = 10.50536 I.b = 102.01002 I.c = 112.51538 Isot.species 7: A = 39877.10078 B = 4937.13756 C = 4393.21830 I.a = 12.67341 I.b = 102.36276 I.c = 115.03617 Isot.species 8: A = 39209.46495 B = 4915.55251 C = 4367.95711 I.a = 12.88921 I.b = 102.81225 I.c = 115.70146 Isot.species 9: A = 49239.38334 B = 4953.76628 C = 4500.94520 I.a = 10.26372 I.b = 102.01915 I.c = 112.28286 Isot.species 10: A = 41135.07488 B = 4868.03385 C = 4352.90011 I.a = 12.28584 I.b = 103.81584 I.c = 116.10168 Isot.species 11: A = 49293.94965 B = 4643.85276 C = 4244.03357 I.a = 10.25235 I.b = 108.82753 I.c = 119.07988 Isot.species 12: A = 34012.25589 B = 4835.38444 C = 4233.52182 I.a = 14.85873 I.b = 104.51682 I.c = 119.37555 Isot.species 13: A = 39848.29853 B = 4613.24066 C = 4134.58001 I.a = 12.68257 I.b = 109.54967 I.c = 122.23225 Isot.species 14: A = 34012.12402 B = 4529.73969 C = 3997.36944 I.a = 14.85879 I.b = 111.56911 I.c = 126.42790 Isot.species 15: A = 47423.72157 B = 4823.97099 C = 4378.57915 I.a = 10.65667 I.b = 104.76411 I.c = 115.42078 Isot.species 16: A = 48576.97564 B = 4819.38728 C = 4384.40459 I.a = 10.40367 I.b = 104.86375 I.c = 115.26742 Isot.species 17: A = 48057.89597 B = 4930.61098 C = 4471.81480 I.a = 10.51605 I.b = 102.49825 I.c = 113.01430 Isot.species 18: A = 47910.69839 B = 4801.73594 C = 4364.33121 I.a = 10.54835 I.b = 105.24923 I.c = 115.79758 Isot.species 19: A = 48430.47211 B = 4694.84702 C = 4279.94902 I.a = 10.43515 I.b = 107.64547 I.c = 118.08061 Isot.species 20: A = 49032.00537 B = 4805.60334 C = 4376.64997 I.a = 10.30713 I.b = 105.16453 I.c = 115.47165 I.obs, I.obs-calc and derivatives: 10.11057 -0.14102 ... 8.083 0.897 1.638 2.885 -0.019 3.109 0.010 0.001 0.012 -0.192 0.115 101.35224 -0.19577 ... 36.546 64.511 48.565 -0.518 5.177 0.353 0.056 0.034 -0.034 0.750 -0.284 111.45974 -0.33985 ... 44.630 65.408 50.203 2.367 5.158 3.463 0.066 0.035 -0.022 0.558 -0.169 10.24693 -0.14413 ... 8.158 0.944 1.718 2.855 -0.002 3.139 0.009 0.000 0.011 -0.197 0.117 104.14826 -0.19946 ... 38.663 65.924 49.271 -0.491 5.105 0.325 0.056 0.034 -0.032 0.784 -0.295 114.39211 -0.34667 ... 46.821 66.869 50.989 2.364 5.103 3.464 0.065 0.034 -0.021 0.587 -0.178 12.53401 -0.14787 ... 9.288 0.962 1.583 2.982 -0.062 6.021 0.011 0.004 0.024 -0.205 0.117 102.61171 -0.24345 ... 35.837 66.376 48.960 -0.552 5.193 0.774 0.055 0.032 -0.068 0.724 -0.270 115.14369 -0.39336 ... 45.124 67.337 50.544 2.430 5.131 6.795 0.066 0.036 -0.044 0.518 -0.153 12.70589 -0.15027 ... 9.372 1.033 1.650 2.947 -0.046 6.092 0.010 0.003 0.024 -0.211 0.119 104.84895 -0.23903 ... 37.672 67.043 49.989 -0.520 5.099 0.705 0.054 0.032 -0.064 0.754 -0.284 117.55171 -0.39243 ... 47.043 68.076 51.639 2.427 5.054 6.797 0.064 0.035 -0.040 0.543 -0.165 10.15092 -0.14261 ... 8.177 0.867 1.641 2.888 -0.023 3.107 0.010 0.001 0.012 -0.193 0.117 104.54052 -0.19760 ... 37.077 66.329 51.143 -0.540 5.247 0.376 0.057 0.034 -0.035 0.767 -0.295 114.68839 -0.34326 ... 45.255 67.196 52.785 2.348 5.224 3.483 0.067 0.035 -0.023 0.574 -0.178 10.36321 -0.14215 ... 8.416 0.950 1.637 2.913 -0.031 3.082 0.010 0.002 0.012 -0.199 0.116 101.81478 -0.19525 ... 36.124 65.229 48.981 -0.523 5.159 0.357 0.056 0.033 -0.033 0.747 -0.282 112.17490 -0.34048 ... 44.540 66.179 50.618 2.390 5.127 3.439 0.066 0.035 -0.021 0.548 -0.166 12.52775 -0.14566 ... 9.287 0.971 1.557 2.980 -0.062 6.024 0.011 0.004 0.025 -0.205 0.116 102.12468 -0.23807 ... 35.540 65.694 49.322 -0.549 5.169 0.767 0.055 0.032 -0.067 0.719 -0.272 114.64906 -0.38711 ... 44.826 66.665 50.880 2.431 5.107 6.791 0.066 0.036 -0.043 0.514 -0.156 12.74139 -0.14781 ... 9.597 1.012 1.553 3.005 -0.073 5.974 0.011 0.004 0.025 -0.211 0.117 102.57472 -0.23753 ... 35.137 66.387 49.722 -0.552 5.151 0.773 0.054 0.031 -0.067 0.716 -0.270 115.31530 -0.38615 ... 44.734 67.399 51.275 2.453 5.078 6.747 0.065 0.036 -0.042 0.505 -0.153 10.12115 -0.14256 ... 8.087 0.884 1.670 2.887 -0.019 3.107 0.009 0.001 0.012 -0.193 0.117 101.81871 -0.20043 ... 36.850 65.160 48.203 -0.520 5.200 0.356 0.057 0.034 -0.034 0.755 -0.283 111.93672 -0.34614 ... 44.937 66.044 49.873 2.367 5.181 3.464 0.066 0.035 -0.022 0.562 -0.166 103.59336 -0.22247 ... 39.205 65.381 48.838 -0.898 5.080 0.289 0.114 0.036 -0.031 0.825 -0.311 115.69995 -0.40173 ... 47.660 66.411 50.743 4.643 5.122 3.505 0.129 0.033 -0.021 0.621 -0.188 108.60397 -0.22356 ... 39.528 67.020 49.909 -0.499 10.150 0.332 0.055 0.066 -0.032 0.778 -0.293 118.71320 -0.36668 ... 47.604 67.926 51.559 2.384 10.116 3.444 0.064 0.068 -0.020 0.585 -0.178 14.67419 -0.18454 ... 9.683 1.128 1.833 5.733 -0.005 6.245 0.018 0.000 0.023 -0.219 0.124 104.25681 -0.26001 ... 38.204 66.499 49.565 -0.963 5.078 0.632 0.111 0.034 -0.063 0.795 -0.299 118.92809 -0.44746 ... 47.888 67.627 51.398 4.770 5.073 6.877 0.129 0.034 -0.040 0.577 -0.175 12.53879 -0.14378 ... 9.260 1.007 1.598 2.971 -0.114 6.044 0.011 0.007 0.024 -0.209 0.117 109.28616 -0.26351 ... 38.571 68.107 50.601 -0.524 10.134 0.712 0.053 0.063 -0.063 0.750 -0.282 121.82168 -0.41057 ... 47.832 69.114 52.199 2.446 10.019 6.756 0.064 0.070 -0.039 0.542 -0.164 14.67464 -0.18415 ... 9.681 1.131 1.837 5.731 -0.010 6.246 0.018 0.001 0.022 -0.219 0.124 111.28693 -0.28218 ... 41.104 68.884 50.847 -0.931 9.966 0.595 0.107 0.067 -0.059 0.822 -0.307 125.95812 -0.46978 ... 50.785 70.015 52.684 4.801 9.956 6.841 0.125 0.067 -0.037 0.603 -0.183 10.51113 -0.14554 ... 8.499 1.003 1.721 2.882 -0.015 3.112 0.009 0.001 0.012 -0.205 0.119 104.56477 -0.19933 ... 38.242 66.596 49.662 -0.495 5.089 0.329 0.055 0.034 -0.032 0.781 -0.294 115.07342 -0.34736 ... 46.742 67.599 51.383 2.387 5.074 3.441 0.064 0.034 -0.020 0.576 -0.175 10.25798 -0.14569 ... 8.162 0.931 1.752 2.857 -0.002 3.137 0.009 0.000 0.011 -0.197 0.119 104.65901 -0.20474 ... 38.998 66.614 48.899 -0.493 5.129 0.328 0.056 0.034 -0.032 0.789 -0.294 114.91395 -0.35347 ... 47.160 67.545 50.651 2.364 5.127 3.465 0.065 0.034 -0.021 0.592 -0.175 10.37235 -0.14370 ... 8.418 0.938 1.667 2.915 -0.031 3.080 0.010 0.002 0.012 -0.200 0.118 102.29803 -0.20022 ... 36.425 65.904 48.620 -0.525 5.182 0.360 0.056 0.033 -0.034 0.752 -0.281 112.66772 -0.34657 ... 44.843 66.842 50.287 2.390 5.151 3.440 0.066 0.035 -0.022 0.552 -0.163 10.40449 -0.14386 ... 8.513 0.920 1.640 2.915 -0.036 3.080 0.010 0.002 0.012 -0.200 0.118 105.05179 -0.19744 ... 36.642 67.095 51.600 -0.544 5.228 0.380 0.057 0.033 -0.035 0.764 -0.293 115.45361 -0.34397 ... 45.155 68.015 53.239 2.371 5.193 3.460 0.067 0.035 -0.023 0.564 -0.175 10.28938 -0.14576 ... 8.256 0.914 1.722 2.857 -0.007 3.137 0.009 0.000 0.012 -0.198 0.119 107.44402 -0.20145 ... 39.238 67.804 51.908 -0.512 5.176 0.347 0.057 0.034 -0.033 0.802 -0.307 117.73035 -0.35027 ... 47.494 68.718 53.630 2.345 5.169 3.485 0.066 0.034 -0.022 0.604 -0.187 10.16288 -0.14425 ... 8.183 0.853 1.675 2.890 -0.023 3.105 0.010 0.001 0.012 -0.193 0.119 104.96273 -0.20180 ... 37.362 66.934 50.781 -0.542 5.269 0.379 0.058 0.034 -0.035 0.771 -0.293 115.12239 -0.34927 ... 45.545 67.788 52.456 2.348 5.245 3.484 0.068 0.035 -0.023 0.578 -0.175 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 49979.26658 B = 4986.55623 C = 4534.17070 I.a = 10.11177 I.b = 101.34830 I.c = 111.46008 Isot.species 2: A = 49306.93583 B = 4852.59457 C = 4417.81100 I.a = 10.24965 I.b = 104.14614 I.c = 114.39580 Isot.species 3: A = 40321.61044 B = 4925.16696 C = 4389.05652 I.a = 12.53370 I.b = 102.61155 I.c = 115.14525 Isot.species 4: A = 39773.27100 B = 4820.12034 C = 4299.11130 I.a = 12.70650 I.b = 104.84780 I.c = 117.55430 Isot.species 5: A = 49779.35990 B = 4834.57234 C = 4406.60298 I.a = 10.15238 I.b = 104.53438 I.c = 114.68676 Isot.species 6: A = 48769.09442 B = 4963.91935 C = 4505.34661 I.a = 10.36269 I.b = 101.81048 I.c = 112.17317 Isot.species 7: A = 40345.81741 B = 4948.75885 C = 4408.07129 I.a = 12.52618 I.b = 102.12238 I.c = 114.64856 Isot.species 8: A = 39669.81959 B = 4927.05241 C = 4382.71277 I.a = 12.73963 I.b = 102.57228 I.c = 115.31192 Isot.species 9: A = 49924.72312 B = 4963.61638 C = 4514.75078 I.a = 10.12282 I.b = 101.81669 I.c = 111.93951 Isot.species 10: A = 41747.55191 B = 4878.47461 C = 4368.04050 I.a = 12.10560 I.b = 103.59365 I.c = 115.69925 Isot.species 11: A = 49977.56161 B = 4653.53072 C = 4257.13835 I.a = 10.11212 I.b = 108.60120 I.c = 118.71332 Isot.species 12: A = 34456.04895 B = 4847.38269 C = 4249.54382 I.a = 14.66735 I.b = 104.25812 I.c = 118.92547 Isot.species 13: A = 40322.28969 B = 4624.37344 C = 4148.59108 I.a = 12.53349 I.b = 109.28594 I.c = 121.81943 Isot.species 14: A = 34456.04409 B = 4541.23611 C = 4012.40883 I.a = 14.66735 I.b = 111.28666 I.c = 125.95402 Isot.species 15: A = 48075.10139 B = 4833.26085 C = 4391.73499 I.a = 10.51228 I.b = 104.56274 I.c = 115.07502 Isot.species 16: A = 49251.61368 B = 4828.80541 C = 4397.64452 I.a = 10.26117 I.b = 104.65922 I.c = 114.92039 Isot.species 17: A = 48723.56544 B = 4940.36224 C = 4485.54687 I.a = 10.37237 I.b = 102.29594 I.c = 112.66832 Isot.species 18: A = 48573.92077 B = 4811.04584 C = 4377.47505 I.a = 10.40433 I.b = 105.04556 I.c = 115.44989 Isot.species 19: A = 49102.36795 B = 4703.83204 C = 4292.61482 I.a = 10.29236 I.b = 107.43985 I.c = 117.73221 Isot.species 20: A = 49718.51626 B = 4815.04894 C = 4389.90351 I.a = 10.16480 I.b = 104.95823 I.c = 115.12303 I.obs, I.obs-calc and derivatives: 10.11057 -0.00121 ... 7.994 0.910 1.571 2.852 -0.013 3.116 0.010 0.001 0.010 -0.191 0.113 101.35224 0.00393 ... 36.599 64.400 48.634 -0.539 5.154 0.309 0.056 0.034 -0.033 0.744 -0.276 111.45974 -0.00033 ... 44.593 65.310 50.206 2.313 5.141 3.425 0.065 0.035 -0.022 0.554 -0.163 10.24693 -0.00272 ... 8.068 0.958 1.650 2.822 0.004 3.145 0.009 0.000 0.010 -0.196 0.116 104.14826 0.00212 ... 38.716 65.812 49.346 -0.512 5.082 0.283 0.055 0.035 -0.031 0.778 -0.288 114.39211 -0.00369 ... 46.784 66.769 50.995 2.310 5.086 3.428 0.064 0.034 -0.021 0.582 -0.172 12.53401 0.00031 ... 9.176 0.984 1.523 2.947 -0.057 6.039 0.011 0.003 0.022 -0.205 0.116 102.61171 0.00017 ... 35.915 66.234 49.007 -0.572 5.171 0.681 0.054 0.033 -0.067 0.719 -0.263 115.14369 -0.00156 ... 45.091 67.218 50.530 2.375 5.114 6.720 0.065 0.036 -0.045 0.514 -0.147 12.70589 -0.00061 ... 9.259 1.055 1.590 2.912 -0.040 6.108 0.010 0.002 0.021 -0.211 0.118 104.84895 0.00115 ... 37.753 66.902 50.040 -0.540 5.077 0.616 0.053 0.033 -0.063 0.749 -0.276 117.55171 -0.00258 ... 47.012 67.957 51.629 2.373 5.037 6.725 0.064 0.035 -0.041 0.539 -0.159 10.15092 -0.00146 ... 8.086 0.881 1.574 2.854 -0.017 3.114 0.010 0.001 0.011 -0.191 0.115 104.54052 0.00614 ... 37.134 66.214 51.213 -0.561 5.224 0.329 0.057 0.034 -0.034 0.761 -0.287 114.68839 0.00164 ... 45.220 67.095 52.788 2.293 5.206 3.444 0.067 0.035 -0.023 0.570 -0.172 10.36321 0.00052 ... 8.323 0.963 1.570 2.880 -0.026 3.089 0.010 0.001 0.011 -0.198 0.114 101.81478 0.00430 ... 36.178 65.118 49.049 -0.544 5.136 0.313 0.055 0.034 -0.032 0.741 -0.275 112.17490 0.00173 ... 44.501 66.081 50.619 2.336 5.110 3.401 0.065 0.035 -0.022 0.543 -0.160 12.52775 0.00157 ... 9.175 0.993 1.499 2.945 -0.057 6.042 0.011 0.003 0.022 -0.205 0.114 102.12468 0.00231 ... 35.620 65.554 49.367 -0.569 5.147 0.674 0.054 0.033 -0.066 0.714 -0.264 114.64906 0.00051 ... 44.795 66.547 50.866 2.377 5.090 6.717 0.065 0.036 -0.044 0.510 -0.150 12.74139 0.00176 ... 9.483 1.034 1.495 2.970 -0.068 5.993 0.011 0.004 0.022 -0.211 0.116 102.57472 0.00243 ... 35.218 66.247 49.766 -0.572 5.129 0.681 0.053 0.032 -0.065 0.711 -0.263 115.31530 0.00339 ... 44.701 67.282 51.260 2.398 5.061 6.673 0.064 0.036 -0.043 0.500 -0.147 10.12115 -0.00167 ... 7.997 0.897 1.601 2.854 -0.013 3.114 0.010 0.001 0.010 -0.191 0.115 101.81871 0.00202 ... 36.900 65.047 48.274 -0.542 5.177 0.311 0.056 0.035 -0.033 0.749 -0.275 111.93672 -0.00280 ... 44.898 65.945 49.875 2.312 5.164 3.425 0.066 0.035 -0.023 0.558 -0.160 103.59336 -0.00029 ... 39.235 65.267 48.923 -0.943 5.056 0.248 0.112 0.036 -0.030 0.819 -0.303 115.69995 0.00070 ... 47.600 66.307 50.751 4.536 5.106 3.468 0.128 0.034 -0.021 0.616 -0.182 108.60397 0.00277 ... 39.570 66.908 49.985 -0.520 10.106 0.290 0.054 0.068 -0.031 0.772 -0.285 118.71320 -0.00012 ... 47.559 67.825 51.564 2.330 10.082 3.408 0.063 0.069 -0.020 0.580 -0.171 14.67419 0.00684 ... 9.571 1.148 1.765 5.668 0.001 6.256 0.018 0.000 0.020 -0.218 0.123 104.25681 -0.00131 ... 38.263 66.356 49.624 -1.005 5.056 0.548 0.109 0.035 -0.061 0.790 -0.291 118.92809 0.00262 ... 47.834 67.504 51.390 4.663 5.057 6.804 0.127 0.035 -0.041 0.572 -0.169 12.53879 0.00530 ... 9.152 1.026 1.534 2.937 -0.105 6.060 0.011 0.006 0.022 -0.208 0.116 109.28616 0.00022 ... 38.641 67.968 50.653 -0.544 10.091 0.626 0.052 0.065 -0.062 0.745 -0.274 121.82168 0.00225 ... 47.793 68.994 52.187 2.393 9.986 6.685 0.063 0.070 -0.040 0.537 -0.158 14.67464 0.00728 ... 9.572 1.147 1.765 5.668 0.002 6.256 0.018 0.000 0.020 -0.218 0.123 111.28693 0.00026 ... 41.152 68.742 50.913 -0.972 9.922 0.516 0.105 0.068 -0.058 0.815 -0.299 125.95812 0.00410 ... 50.724 69.889 52.678 4.696 9.924 6.772 0.124 0.068 -0.038 0.597 -0.176 10.51113 -0.00115 ... 8.407 1.016 1.652 2.849 -0.009 3.119 0.010 0.000 0.010 -0.203 0.117 104.56477 0.00203 ... 38.296 66.483 49.735 -0.516 5.066 0.286 0.054 0.034 -0.031 0.775 -0.286 115.07342 -0.00160 ... 46.703 67.499 51.387 2.333 5.057 3.405 0.064 0.035 -0.021 0.572 -0.169 10.25798 -0.00319 ... 8.072 0.945 1.681 2.824 0.004 3.143 0.009 0.000 0.010 -0.196 0.117 104.65901 -0.00021 ... 39.049 66.500 48.975 -0.514 5.105 0.285 0.055 0.035 -0.032 0.783 -0.286 114.91395 -0.00644 ... 47.121 67.444 50.657 2.309 5.109 3.428 0.065 0.035 -0.022 0.587 -0.169 10.37235 -0.00003 ... 8.326 0.952 1.598 2.881 -0.026 3.087 0.010 0.001 0.011 -0.199 0.116 102.29803 0.00209 ... 36.477 65.791 48.689 -0.547 5.159 0.315 0.055 0.034 -0.033 0.746 -0.274 112.66772 -0.00059 ... 44.802 66.742 50.288 2.335 5.133 3.403 0.065 0.035 -0.022 0.548 -0.157 10.40449 0.00016 ... 8.419 0.933 1.572 2.882 -0.030 3.087 0.010 0.002 0.011 -0.199 0.116 105.05179 0.00623 ... 36.700 66.981 51.669 -0.565 5.205 0.334 0.056 0.034 -0.034 0.758 -0.285 115.45361 0.00373 ... 45.118 67.914 53.241 2.316 5.175 3.421 0.066 0.036 -0.023 0.559 -0.169 10.28938 -0.00297 ... 8.164 0.928 1.653 2.824 -0.001 3.144 0.010 0.000 0.010 -0.196 0.118 107.44402 0.00417 ... 39.296 67.688 51.983 -0.533 5.152 0.303 0.056 0.035 -0.033 0.796 -0.299 117.73035 -0.00186 ... 47.460 68.616 53.637 2.291 5.151 3.447 0.065 0.035 -0.022 0.599 -0.181 10.16288 -0.00193 ... 8.091 0.867 1.606 2.856 -0.017 3.112 0.010 0.001 0.011 -0.192 0.117 104.96273 0.00450 ... 37.417 66.819 50.852 -0.563 5.245 0.332 0.057 0.035 -0.035 0.766 -0.286 115.12239 -0.00065 ... 45.508 67.686 52.458 2.293 5.228 3.444 0.067 0.036 -0.024 0.574 -0.169 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0004989937 ALAMDA = 0.10E-03 Constants (value,error,change): R( 2, 1) = 1.33614 +- 0.00026 -0.003862 R( 6, 2) = 1.43080 +- 0.00020 -0.001201 R( 7, 6) = 1.15754 +- 0.00025 -0.001464 R( 3, 1) = 1.07586 +- 0.00088 -0.011141 R( 4, 1) = 1.08723 +- 0.00170 -0.001775 R( 5, 2) = 1.08089 +- 0.00048 -0.004109 A( 3, 1, 2) = 121.19895 +- 0.03554 -0.601051 A( 4, 1, 2) = 119.10302 +- 0.25603 -0.296983 A( 5, 2, 1) = 121.44195 +- 0.04694 1.041952 A( 6, 2, 1) = 122.23683 +- 0.01926 0.036831 A( 7, 6, 2) = 179.48066 +- 0.03795 -0.519342 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 49988.61018 B = 4986.48241 C = 4534.18655 I.a = 10.10988 I.b = 101.34980 I.c = 111.45969 Isot.species 2: A = 49321.14084 B = 4852.58663 C = 4417.91842 I.a = 10.24670 I.b = 104.14631 I.c = 114.39302 Isot.species 3: A = 40319.34500 B = 4925.20999 C = 4389.06385 I.a = 12.53441 I.b = 102.61065 I.c = 115.14506 Isot.species 4: A = 39774.35412 B = 4820.16752 C = 4299.16148 I.a = 12.70615 I.b = 104.84677 I.c = 117.55293 Isot.species 5: A = 49789.06825 B = 4834.41257 C = 4406.54630 I.a = 10.15040 I.b = 104.53783 I.c = 114.68823 Isot.species 6: A = 48775.51705 B = 4963.81741 C = 4505.31744 I.a = 10.36133 I.b = 101.81257 I.c = 112.17390 Isot.species 7: A = 40343.02663 B = 4948.75082 C = 4408.03159 I.a = 12.52705 I.b = 102.12254 I.c = 114.64959 Isot.species 8: A = 39665.66974 B = 4927.01520 C = 4382.63267 I.a = 12.74097 I.b = 102.57306 I.c = 115.31402 Isot.species 9: A = 49934.98561 B = 4963.59394 C = 4514.81612 I.a = 10.12074 I.b = 101.81715 I.c = 111.93789 Isot.species 10: A = 41737.21420 B = 4878.54742 C = 4367.98567 I.a = 12.10859 I.b = 103.59211 I.c = 115.70070 Isot.species 11: A = 49983.20240 B = 4653.49265 C = 4257.14741 I.a = 10.11098 I.b = 108.60209 I.c = 118.71306 Isot.species 12: A = 34442.15367 B = 4847.51374 C = 4249.43310 I.a = 14.67327 I.b = 104.25530 I.c = 118.92857 Isot.species 13: A = 40310.85238 B = 4624.43390 C = 4148.51863 I.a = 12.53705 I.b = 109.28451 I.c = 121.82156 Isot.species 14: A = 34441.75616 B = 4541.34186 C = 4012.29756 I.a = 14.67344 I.b = 111.28407 I.c = 125.95751 Isot.species 15: A = 48086.34095 B = 4833.22599 C = 4391.79998 I.a = 10.50982 I.b = 104.56350 I.c = 115.07332 Isot.species 16: A = 49266.72236 B = 4828.84887 C = 4397.80099 I.a = 10.25802 I.b = 104.65828 I.c = 114.91630 Isot.species 17: A = 48730.82101 B = 4940.31169 C = 4485.56668 I.a = 10.37083 I.b = 102.29699 I.c = 112.66782 Isot.species 18: A = 48580.72205 B = 4810.85849 C = 4377.37518 I.a = 10.40287 I.b = 105.04965 I.c = 115.45252 Isot.species 19: A = 49116.93202 B = 4703.73759 C = 4292.64744 I.a = 10.28930 I.b = 107.44201 I.c = 117.73131 Isot.species 20: A = 49729.19951 B = 4814.93623 C = 4389.89309 I.a = 10.16262 I.b = 104.96069 I.c = 115.12331 I.obs, I.obs-calc and derivatives: 10.11057 0.00068 ... 7.992 0.917 1.563 2.855 -0.022 3.118 0.010 0.001 0.010 -0.191 0.113 101.35224 0.00243 ... 36.594 64.378 48.666 -0.539 5.179 0.306 0.056 0.033 -0.033 0.745 -0.275 111.45974 0.00006 ... 44.586 65.295 50.229 2.316 5.157 3.425 0.065 0.034 -0.022 0.554 -0.163 10.24693 0.00023 ... 8.066 0.965 1.640 2.826 -0.006 3.147 0.009 0.000 0.010 -0.196 0.116 104.14826 0.00195 ... 38.710 65.789 49.379 -0.512 5.108 0.281 0.055 0.033 -0.031 0.779 -0.287 114.39211 -0.00091 ... 46.776 66.754 51.019 2.314 5.102 3.428 0.064 0.033 -0.021 0.583 -0.171 12.53401 -0.00040 ... 9.174 0.992 1.514 2.950 -0.064 6.044 0.011 0.004 0.022 -0.205 0.116 102.61171 0.00106 ... 35.910 66.211 49.038 -0.572 5.195 0.676 0.055 0.031 -0.067 0.719 -0.262 115.14369 -0.00137 ... 45.084 67.203 50.552 2.378 5.131 6.720 0.066 0.035 -0.045 0.514 -0.146 12.70589 -0.00027 ... 9.257 1.063 1.580 2.916 -0.048 6.113 0.010 0.003 0.021 -0.211 0.118 104.84895 0.00218 ... 37.747 66.880 50.072 -0.539 5.102 0.612 0.053 0.031 -0.063 0.750 -0.275 117.55171 -0.00121 ... 47.004 67.943 51.652 2.377 5.054 6.725 0.064 0.034 -0.041 0.539 -0.158 10.15092 0.00052 ... 8.084 0.889 1.566 2.858 -0.026 3.117 0.010 0.001 0.011 -0.192 0.115 104.54052 0.00269 ... 37.130 66.192 51.247 -0.561 5.249 0.327 0.057 0.033 -0.034 0.762 -0.286 114.68839 0.00016 ... 45.214 67.081 52.812 2.297 5.223 3.444 0.067 0.034 -0.024 0.570 -0.171 10.36321 0.00188 ... 8.322 0.971 1.561 2.883 -0.034 3.091 0.010 0.002 0.011 -0.199 0.114 101.81478 0.00221 ... 36.172 65.096 49.082 -0.543 5.161 0.310 0.055 0.032 -0.032 0.742 -0.274 112.17490 0.00101 ... 44.494 66.067 50.643 2.340 5.127 3.402 0.065 0.034 -0.022 0.544 -0.159 12.52775 0.00070 ... 9.173 1.001 1.490 2.949 -0.064 6.047 0.011 0.004 0.022 -0.205 0.114 102.12468 0.00214 ... 35.616 65.532 49.398 -0.569 5.171 0.670 0.054 0.031 -0.066 0.715 -0.263 114.64906 -0.00053 ... 44.788 66.533 50.888 2.380 5.107 6.717 0.065 0.035 -0.044 0.510 -0.149 12.74139 0.00043 ... 9.481 1.043 1.486 2.973 -0.074 5.997 0.011 0.004 0.022 -0.211 0.116 102.57472 0.00166 ... 35.213 66.226 49.797 -0.572 5.152 0.676 0.053 0.031 -0.065 0.712 -0.262 115.31530 0.00128 ... 44.694 67.269 51.283 2.402 5.078 6.674 0.065 0.035 -0.043 0.501 -0.146 10.12115 0.00041 ... 7.996 0.905 1.592 2.857 -0.022 3.116 0.010 0.001 0.010 -0.192 0.115 101.81871 0.00156 ... 36.895 65.024 48.306 -0.542 5.202 0.309 0.056 0.033 -0.033 0.750 -0.274 111.93672 -0.00118 ... 44.890 65.929 49.899 2.316 5.180 3.425 0.066 0.034 -0.023 0.558 -0.160 103.59336 0.00126 ... 39.229 65.241 48.956 -0.943 5.084 0.246 0.112 0.035 -0.030 0.819 -0.302 115.69995 -0.00075 ... 47.594 66.289 50.775 4.543 5.121 3.468 0.128 0.033 -0.021 0.616 -0.181 108.60397 0.00188 ... 39.583 66.876 50.009 -0.519 10.155 0.287 0.054 0.064 -0.031 0.774 -0.284 118.71320 0.00014 ... 47.567 67.805 51.585 2.333 10.114 3.408 0.064 0.067 -0.020 0.581 -0.171 14.67419 0.00092 ... 9.570 1.156 1.756 5.674 -0.009 6.261 0.019 0.000 0.020 -0.218 0.123 104.25681 0.00151 ... 38.258 66.330 49.656 -1.005 5.082 0.544 0.109 0.033 -0.061 0.790 -0.291 118.92809 -0.00048 ... 47.828 67.487 51.412 4.670 5.073 6.804 0.128 0.034 -0.041 0.572 -0.168 12.53879 0.00175 ... 9.146 1.040 1.532 2.939 -0.117 6.067 0.011 0.007 0.022 -0.209 0.116 109.28616 0.00165 ... 38.655 67.935 50.676 -0.543 10.137 0.619 0.052 0.062 -0.062 0.747 -0.273 121.82168 0.00012 ... 47.801 68.975 52.208 2.396 10.020 6.687 0.063 0.068 -0.040 0.537 -0.157 14.67464 0.00120 ... 9.566 1.162 1.762 5.672 -0.016 6.263 0.018 0.001 0.020 -0.219 0.123 111.28693 0.00286 ... 41.167 68.705 50.937 -0.970 9.972 0.510 0.106 0.065 -0.058 0.817 -0.298 125.95812 0.00061 ... 50.732 69.867 52.699 4.702 9.956 6.773 0.124 0.066 -0.038 0.598 -0.176 10.51113 0.00130 ... 8.405 1.024 1.643 2.853 -0.018 3.121 0.010 0.001 0.010 -0.204 0.117 104.56477 0.00128 ... 38.289 66.461 49.769 -0.516 5.091 0.284 0.054 0.033 -0.031 0.776 -0.285 115.07342 0.00010 ... 46.694 67.485 51.411 2.337 5.073 3.405 0.064 0.034 -0.021 0.572 -0.168 10.25798 -0.00004 ... 8.070 0.952 1.672 2.827 -0.006 3.145 0.009 0.000 0.010 -0.197 0.117 104.65901 0.00073 ... 39.042 66.476 49.009 -0.514 5.132 0.283 0.055 0.033 -0.032 0.784 -0.285 114.91395 -0.00235 ... 47.112 67.428 50.681 2.313 5.126 3.428 0.065 0.034 -0.022 0.587 -0.168 10.37235 0.00152 ... 8.324 0.960 1.589 2.885 -0.034 3.089 0.010 0.002 0.010 -0.199 0.116 102.29803 0.00104 ... 36.471 65.768 48.722 -0.546 5.184 0.313 0.055 0.032 -0.033 0.747 -0.273 112.66772 -0.00009 ... 44.795 66.728 50.311 2.338 5.150 3.403 0.066 0.034 -0.022 0.548 -0.156 10.40449 0.00162 ... 8.417 0.941 1.563 2.885 -0.038 3.090 0.010 0.002 0.011 -0.199 0.116 105.05179 0.00214 ... 36.695 66.959 51.702 -0.565 5.230 0.331 0.056 0.032 -0.034 0.759 -0.284 115.45361 0.00109 ... 45.112 67.900 53.266 2.320 5.192 3.421 0.066 0.034 -0.023 0.560 -0.168 10.28938 0.00008 ... 8.162 0.935 1.644 2.828 -0.011 3.146 0.010 0.001 0.010 -0.197 0.118 107.44402 0.00201 ... 39.290 67.665 52.018 -0.533 5.178 0.301 0.056 0.033 -0.033 0.796 -0.298 117.73035 -0.00096 ... 47.452 68.600 53.662 2.295 5.168 3.447 0.065 0.034 -0.022 0.600 -0.180 10.16288 0.00026 ... 8.089 0.875 1.597 2.860 -0.026 3.115 0.010 0.001 0.011 -0.192 0.117 104.96273 0.00204 ... 37.412 66.796 50.886 -0.563 5.271 0.330 0.057 0.033 -0.035 0.766 -0.285 115.12239 -0.00092 ... 45.501 67.671 52.483 2.296 5.245 3.444 0.067 0.035 -0.024 0.574 -0.168 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0001074270 ALAMDA = 0.10E-04 Constants (value,error,change): R( 2, 1) = 1.33490 +- 0.00025 -0.001239 R( 6, 2) = 1.43089 +- 0.00025 0.000089 R( 7, 6) = 1.15850 +- 0.00026 0.000961 R( 3, 1) = 1.07913 +- 0.00055 0.003273 R( 4, 1) = 1.08208 +- 0.00167 -0.005148 R( 5, 2) = 1.08103 +- 0.00032 0.000138 A( 3, 1, 2) = 121.18831 +- 0.02147 -0.010643 A( 4, 1, 2) = 119.94499 +- 0.24820 0.841974 A( 5, 2, 1) = 121.50129 +- 0.02996 0.059341 A( 6, 2, 1) = 122.18398 +- 0.02533 -0.052849 A( 7, 6, 2) = 179.34894 +- 0.04870 -0.131715 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 49989.76029 B = 4986.45456 C = 4534.17299 I.a = 10.10965 I.b = 101.35037 I.c = 111.46002 Isot.species 2: A = 49324.32593 B = 4852.57523 C = 4417.93453 I.a = 10.24604 I.b = 104.14656 I.c = 114.39260 Isot.species 3: A = 40321.54268 B = 4925.19342 C = 4389.07673 I.a = 12.53372 I.b = 102.61100 I.c = 115.14472 Isot.species 4: A = 39777.42559 B = 4820.14499 C = 4299.17944 I.a = 12.70517 I.b = 104.84726 I.c = 117.55243 Isot.species 5: A = 49790.88430 B = 4834.35366 C = 4406.51158 I.a = 10.15003 I.b = 104.53911 I.c = 114.68914 Isot.species 6: A = 48772.92942 B = 4963.79058 C = 4505.27326 I.a = 10.36188 I.b = 101.81312 I.c = 112.17500 Isot.species 7: A = 40344.60264 B = 4948.71257 C = 4408.02006 I.a = 12.52656 I.b = 102.12333 I.c = 114.64989 Isot.species 8: A = 39664.94379 B = 4926.97740 C = 4382.59389 I.a = 12.74120 I.b = 102.57384 I.c = 115.31504 Isot.species 9: A = 49937.29366 B = 4963.58883 C = 4514.83076 I.a = 10.12027 I.b = 101.81726 I.c = 111.93753 Isot.species 10: A = 41737.42844 B = 4878.53236 C = 4367.97594 I.a = 12.10853 I.b = 103.59243 I.c = 115.70096 Isot.species 11: A = 49981.73730 B = 4653.46695 C = 4257.11528 I.a = 10.11127 I.b = 108.60269 I.c = 118.71396 Isot.species 12: A = 34442.89286 B = 4847.48892 C = 4249.42528 I.a = 14.67295 I.b = 104.25584 I.c = 118.92879 Isot.species 13: A = 40307.62145 B = 4624.42200 C = 4148.47484 I.a = 12.53805 I.b = 109.28479 I.c = 121.82285 Isot.species 14: A = 34441.93197 B = 4541.30561 C = 4012.27165 I.a = 14.67336 I.b = 111.28496 I.c = 125.95832 Isot.species 15: A = 48085.79008 B = 4833.21526 C = 4391.78652 I.a = 10.50995 I.b = 104.56373 I.c = 115.07367 Isot.species 16: A = 49271.05482 B = 4828.86056 C = 4397.84520 I.a = 10.25712 I.b = 104.65803 I.c = 114.91514 Isot.species 17: A = 48729.28225 B = 4940.30755 C = 4485.55023 I.a = 10.37116 I.b = 102.29707 I.c = 112.66823 Isot.species 18: A = 48578.79944 B = 4810.80067 C = 4377.31170 I.a = 10.40328 I.b = 105.05091 I.c = 115.45420 Isot.species 19: A = 49120.77932 B = 4703.69493 C = 4292.64129 I.a = 10.28850 I.b = 107.44298 I.c = 117.73148 Isot.species 20: A = 49732.24577 B = 4814.89783 C = 4389.88491 I.a = 10.16200 I.b = 104.96152 I.c = 115.12352 I.obs, I.obs-calc and derivatives: 10.11057 0.00092 ... 7.994 0.927 1.552 2.856 -0.026 3.118 0.010 0.002 0.010 -0.192 0.113 101.35224 0.00187 ... 36.587 64.350 48.690 -0.539 5.191 0.307 0.056 0.032 -0.033 0.746 -0.274 111.45974 -0.00028 ... 44.581 65.276 50.243 2.317 5.165 3.425 0.065 0.034 -0.022 0.555 -0.161 10.24693 0.00089 ... 8.068 0.975 1.630 2.826 -0.011 3.147 0.009 0.001 0.010 -0.196 0.115 104.14826 0.00171 ... 38.702 65.759 49.404 -0.511 5.121 0.281 0.055 0.032 -0.031 0.780 -0.285 114.39211 -0.00049 ... 46.770 66.734 51.034 2.314 5.110 3.428 0.064 0.033 -0.021 0.583 -0.170 12.53401 0.00029 ... 9.176 1.002 1.503 2.951 -0.067 6.043 0.011 0.004 0.022 -0.206 0.116 102.61171 0.00072 ... 35.903 66.184 49.062 -0.572 5.206 0.677 0.055 0.031 -0.067 0.720 -0.261 115.14369 -0.00103 ... 45.079 67.186 50.565 2.379 5.139 6.721 0.066 0.035 -0.045 0.515 -0.145 12.70589 0.00072 ... 9.259 1.073 1.570 2.916 -0.051 6.112 0.010 0.003 0.021 -0.211 0.117 104.84895 0.00169 ... 37.740 66.852 50.096 -0.539 5.113 0.613 0.053 0.031 -0.063 0.751 -0.274 117.55171 -0.00072 ... 46.999 67.925 51.666 2.377 5.062 6.725 0.064 0.034 -0.041 0.540 -0.157 10.15092 0.00089 ... 8.086 0.898 1.555 2.858 -0.030 3.117 0.010 0.002 0.011 -0.192 0.115 104.54052 0.00142 ... 37.123 66.164 51.272 -0.560 5.262 0.328 0.057 0.032 -0.034 0.763 -0.284 114.68839 -0.00074 ... 45.209 67.062 52.827 2.297 5.231 3.444 0.067 0.034 -0.023 0.571 -0.170 10.36321 0.00133 ... 8.324 0.981 1.551 2.883 -0.038 3.091 0.010 0.002 0.011 -0.199 0.114 101.81478 0.00165 ... 36.165 65.068 49.106 -0.543 5.173 0.311 0.055 0.031 -0.032 0.743 -0.272 112.17490 -0.00009 ... 44.490 66.049 50.657 2.340 5.135 3.402 0.065 0.034 -0.022 0.544 -0.158 12.52775 0.00119 ... 9.175 1.011 1.480 2.949 -0.067 6.046 0.011 0.004 0.022 -0.205 0.114 102.12468 0.00135 ... 35.609 65.505 49.421 -0.568 5.183 0.671 0.054 0.030 -0.066 0.716 -0.262 114.64906 -0.00083 ... 44.784 66.516 50.901 2.381 5.116 6.717 0.065 0.034 -0.044 0.511 -0.148 12.74139 0.00019 ... 9.484 1.053 1.476 2.974 -0.077 5.997 0.011 0.005 0.022 -0.212 0.115 102.57472 0.00087 ... 35.206 66.199 49.820 -0.571 5.164 0.677 0.053 0.030 -0.065 0.713 -0.260 115.31530 0.00026 ... 44.690 67.252 51.295 2.402 5.087 6.674 0.065 0.035 -0.043 0.501 -0.145 10.12115 0.00088 ... 7.998 0.914 1.582 2.858 -0.026 3.116 0.010 0.002 0.010 -0.192 0.115 101.81871 0.00145 ... 36.888 64.996 48.331 -0.541 5.215 0.310 0.056 0.032 -0.033 0.751 -0.273 111.93672 -0.00081 ... 44.885 65.910 49.912 2.316 5.188 3.426 0.066 0.034 -0.023 0.559 -0.158 103.59336 0.00094 ... 39.222 65.210 48.982 -0.942 5.097 0.247 0.112 0.034 -0.030 0.820 -0.301 115.69995 -0.00101 ... 47.589 66.268 50.790 4.544 5.129 3.468 0.128 0.032 -0.021 0.617 -0.180 108.60397 0.00128 ... 39.585 66.842 50.030 -0.518 10.178 0.287 0.054 0.063 -0.031 0.775 -0.283 118.71320 -0.00076 ... 47.569 67.783 51.599 2.334 10.130 3.409 0.064 0.066 -0.020 0.582 -0.169 14.67419 0.00124 ... 9.573 1.167 1.745 5.675 -0.014 6.260 0.019 0.001 0.020 -0.219 0.123 104.25681 0.00097 ... 38.251 66.301 49.681 -1.004 5.094 0.545 0.109 0.032 -0.061 0.791 -0.289 118.92809 -0.00070 ... 47.824 67.467 51.426 4.671 5.081 6.805 0.128 0.033 -0.041 0.573 -0.167 12.53879 0.00074 ... 9.146 1.052 1.524 2.938 -0.123 6.068 0.011 0.007 0.022 -0.210 0.116 109.28616 0.00137 ... 38.657 67.902 50.696 -0.542 10.159 0.620 0.052 0.060 -0.062 0.748 -0.272 121.82168 -0.00116 ... 47.803 68.955 52.220 2.396 10.036 6.688 0.063 0.067 -0.040 0.538 -0.156 14.67464 0.00127 ... 9.566 1.175 1.754 5.671 -0.025 6.264 0.018 0.001 0.020 -0.220 0.123 111.28693 0.00197 ... 41.169 68.670 50.958 -0.968 9.996 0.510 0.106 0.064 -0.057 0.818 -0.297 125.95812 -0.00020 ... 50.735 69.845 52.712 4.702 9.972 6.774 0.124 0.065 -0.038 0.599 -0.174 10.51113 0.00118 ... 8.407 1.034 1.632 2.853 -0.023 3.120 0.010 0.001 0.010 -0.204 0.117 104.56477 0.00104 ... 38.282 66.432 49.794 -0.516 5.104 0.285 0.054 0.032 -0.031 0.777 -0.284 115.07342 -0.00025 ... 46.689 67.466 51.426 2.337 5.081 3.405 0.064 0.033 -0.021 0.573 -0.167 10.25798 0.00086 ... 8.072 0.962 1.660 2.828 -0.011 3.145 0.009 0.001 0.010 -0.197 0.117 104.65901 0.00098 ... 39.034 66.446 49.034 -0.514 5.144 0.284 0.055 0.033 -0.032 0.785 -0.284 114.91395 -0.00119 ... 47.106 67.408 50.695 2.314 5.133 3.428 0.065 0.033 -0.022 0.588 -0.167 10.37235 0.00119 ... 8.327 0.969 1.578 2.885 -0.038 3.089 0.010 0.002 0.010 -0.199 0.116 102.29803 0.00096 ... 36.463 65.740 48.747 -0.546 5.196 0.314 0.055 0.032 -0.033 0.748 -0.271 112.66772 -0.00051 ... 44.790 66.709 50.325 2.339 5.158 3.403 0.066 0.034 -0.022 0.549 -0.155 10.40449 0.00121 ... 8.420 0.951 1.553 2.885 -0.042 3.089 0.010 0.002 0.011 -0.199 0.116 105.05179 0.00088 ... 36.688 66.931 51.727 -0.565 5.242 0.332 0.056 0.031 -0.034 0.760 -0.283 115.45361 -0.00058 ... 45.108 67.882 53.280 2.321 5.200 3.421 0.066 0.034 -0.023 0.560 -0.166 10.28938 0.00088 ... 8.164 0.944 1.633 2.828 -0.015 3.146 0.010 0.001 0.010 -0.197 0.117 107.44402 0.00104 ... 39.283 67.636 52.044 -0.533 5.191 0.301 0.056 0.032 -0.033 0.797 -0.296 117.73035 -0.00113 ... 47.446 68.580 53.677 2.295 5.176 3.447 0.066 0.033 -0.022 0.600 -0.179 10.16288 0.00088 ... 8.091 0.884 1.586 2.860 -0.030 3.114 0.010 0.002 0.011 -0.193 0.117 104.96273 0.00121 ... 37.405 66.767 50.911 -0.563 5.283 0.330 0.057 0.032 -0.035 0.767 -0.283 115.12239 -0.00114 ... 45.496 67.651 52.497 2.297 5.253 3.445 0.067 0.034 -0.024 0.575 -0.167 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0000640042 ALAMDA = 0.10E-05 Constants (value,error,change): R( 2, 1) = 1.33497 +- 0.00030 0.000069 R( 6, 2) = 1.43109 +- 0.00034 0.000204 R( 7, 6) = 1.15862 +- 0.00034 0.000118 R( 3, 1) = 1.07977 +- 0.00046 0.000642 R( 4, 1) = 1.07961 +- 0.00143 -0.002470 R( 5, 2) = 1.08020 +- 0.00034 -0.000831 A( 3, 1, 2) = 121.20346 +- 0.01957 0.015157 A( 4, 1, 2) = 120.34741 +- 0.22318 0.402415 A( 5, 2, 1) = 121.49427 +- 0.02725 -0.007019 A( 6, 2, 1) = 122.09726 +- 0.04281 -0.086720 A( 7, 6, 2) = 179.19211 +- 0.08013 -0.156830 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 49990.17433 B = 4986.44260 C = 4534.16650 I.a = 10.10957 I.b = 101.35061 I.c = 111.46018 Isot.species 2: A = 49324.52940 B = 4852.56368 C = 4417.92658 I.a = 10.24600 I.b = 104.14681 I.c = 114.39280 Isot.species 3: A = 40322.25782 B = 4925.18271 C = 4389.07670 I.a = 12.53350 I.b = 102.61122 I.c = 115.14472 Isot.species 4: A = 39777.53604 B = 4820.13408 C = 4299.17206 I.a = 12.70514 I.b = 104.84750 I.c = 117.55264 Isot.species 5: A = 49792.10884 B = 4834.34095 C = 4406.51061 I.a = 10.14978 I.b = 104.53938 I.c = 114.68916 Isot.species 6: A = 48771.78751 B = 4963.77943 C = 4505.25433 I.a = 10.36212 I.b = 101.81335 I.c = 112.17547 Isot.species 7: A = 40344.86861 B = 4948.70119 C = 4408.01421 I.a = 12.52648 I.b = 102.12357 I.c = 114.65004 Isot.species 8: A = 39664.26289 B = 4926.96650 C = 4382.57696 I.a = 12.74142 I.b = 102.57407 I.c = 115.31549 Isot.species 9: A = 49938.54670 B = 4963.57837 C = 4514.83235 I.a = 10.12002 I.b = 101.81747 I.c = 111.93749 Isot.species 10: A = 41737.68116 B = 4878.52035 C = 4367.96908 I.a = 12.10846 I.b = 103.59268 I.c = 115.70114 Isot.species 11: A = 49982.47199 B = 4653.44871 C = 4257.10534 I.a = 10.11112 I.b = 108.60311 I.c = 118.71424 Isot.species 12: A = 34443.06228 B = 4847.47743 C = 4249.41903 I.a = 14.67288 I.b = 104.25608 I.c = 118.92897 Isot.species 13: A = 40308.44554 B = 4624.40185 C = 4148.46734 I.a = 12.53779 I.b = 109.28527 I.c = 121.82307 Isot.species 14: A = 34442.17724 B = 4541.28969 C = 4012.26255 I.a = 14.67326 I.b = 111.28535 I.c = 125.95861 Isot.species 15: A = 48084.44788 B = 4833.20460 C = 4391.76652 I.a = 10.51024 I.b = 104.56396 I.c = 115.07420 Isot.species 16: A = 49272.09239 B = 4828.85085 C = 4397.84542 I.a = 10.25690 I.b = 104.65824 I.c = 114.91514 Isot.species 17: A = 48728.89377 B = 4940.29773 C = 4485.53884 I.a = 10.37124 I.b = 102.29728 I.c = 112.66852 Isot.species 18: A = 48578.44771 B = 4810.78895 C = 4377.29913 I.a = 10.40336 I.b = 105.05117 I.c = 115.45453 Isot.species 19: A = 49121.79176 B = 4703.68224 C = 4292.63846 I.a = 10.28829 I.b = 107.44327 I.c = 117.73156 Isot.species 20: A = 49734.36610 B = 4814.88623 C = 4389.89178 I.a = 10.16157 I.b = 104.96178 I.c = 115.12334 I.obs, I.obs-calc and derivatives: 10.11057 0.00100 ... 7.995 0.931 1.543 2.856 -0.026 3.118 0.010 0.001 0.010 -0.192 0.113 101.35224 0.00163 ... 36.581 64.335 48.705 -0.539 5.190 0.307 0.056 0.032 -0.033 0.746 -0.273 111.45974 -0.00044 ... 44.576 65.266 50.248 2.317 5.164 3.425 0.065 0.034 -0.022 0.555 -0.161 10.24693 0.00093 ... 8.070 0.980 1.620 2.826 -0.010 3.147 0.009 0.001 0.010 -0.196 0.115 104.14826 0.00146 ... 38.695 65.743 49.419 -0.511 5.119 0.281 0.055 0.032 -0.031 0.780 -0.284 114.39211 -0.00069 ... 46.765 66.723 51.040 2.314 5.109 3.428 0.064 0.033 -0.021 0.584 -0.169 12.53401 0.00051 ... 9.178 1.007 1.494 2.951 -0.067 6.043 0.011 0.004 0.022 -0.206 0.115 102.61171 0.00049 ... 35.895 66.169 49.075 -0.572 5.205 0.678 0.055 0.031 -0.066 0.721 -0.260 115.14369 -0.00103 ... 45.074 67.177 50.569 2.379 5.139 6.721 0.066 0.035 -0.045 0.515 -0.144 12.70589 0.00075 ... 9.261 1.078 1.560 2.916 -0.051 6.112 0.010 0.003 0.021 -0.211 0.117 104.84895 0.00145 ... 37.733 66.836 50.110 -0.539 5.112 0.613 0.053 0.031 -0.063 0.751 -0.273 117.55171 -0.00092 ... 46.994 67.915 51.671 2.377 5.061 6.725 0.064 0.034 -0.041 0.540 -0.156 10.15092 0.00114 ... 8.087 0.902 1.546 2.858 -0.030 3.117 0.010 0.002 0.011 -0.192 0.114 104.54052 0.00114 ... 37.117 66.148 51.287 -0.560 5.260 0.328 0.057 0.032 -0.034 0.763 -0.283 114.68839 -0.00077 ... 45.204 67.051 52.833 2.297 5.230 3.444 0.067 0.034 -0.023 0.571 -0.169 10.36321 0.00109 ... 8.326 0.986 1.542 2.883 -0.038 3.091 0.010 0.002 0.011 -0.199 0.114 101.81478 0.00143 ... 36.159 65.053 49.120 -0.543 5.172 0.311 0.055 0.032 -0.032 0.743 -0.271 112.17490 -0.00056 ... 44.485 66.039 50.662 2.340 5.134 3.402 0.065 0.034 -0.022 0.545 -0.157 12.52775 0.00128 ... 9.177 1.016 1.471 2.949 -0.067 6.046 0.011 0.004 0.022 -0.205 0.114 102.12468 0.00112 ... 35.602 65.491 49.435 -0.568 5.181 0.671 0.054 0.030 -0.066 0.716 -0.261 114.64906 -0.00098 ... 44.779 66.507 50.906 2.381 5.115 6.717 0.065 0.034 -0.044 0.511 -0.147 12.74139 -0.00002 ... 9.486 1.058 1.467 2.974 -0.076 5.997 0.011 0.005 0.022 -0.211 0.115 102.57472 0.00065 ... 35.200 66.185 49.834 -0.571 5.162 0.677 0.053 0.030 -0.065 0.713 -0.259 115.31530 -0.00019 ... 44.686 67.243 51.300 2.402 5.086 6.674 0.065 0.035 -0.043 0.502 -0.144 10.12115 0.00113 ... 7.999 0.919 1.572 2.858 -0.026 3.116 0.010 0.001 0.010 -0.192 0.114 101.81871 0.00124 ... 36.881 64.981 48.345 -0.542 5.213 0.310 0.056 0.032 -0.033 0.751 -0.272 111.93672 -0.00077 ... 44.880 65.900 49.918 2.316 5.188 3.426 0.066 0.034 -0.023 0.559 -0.158 103.59336 0.00068 ... 39.215 65.193 48.998 -0.942 5.096 0.247 0.112 0.034 -0.030 0.821 -0.300 115.69995 -0.00119 ... 47.584 66.256 50.797 4.544 5.128 3.468 0.128 0.032 -0.021 0.617 -0.179 108.60397 0.00086 ... 39.577 66.827 50.045 -0.518 10.176 0.287 0.054 0.063 -0.031 0.776 -0.282 118.71320 -0.00104 ... 47.563 67.773 51.605 2.334 10.128 3.409 0.064 0.066 -0.020 0.582 -0.169 14.67419 0.00131 ... 9.575 1.172 1.735 5.675 -0.013 6.260 0.019 0.001 0.020 -0.219 0.122 104.25681 0.00073 ... 38.244 66.285 49.697 -1.004 5.093 0.545 0.109 0.032 -0.061 0.792 -0.288 118.92809 -0.00087 ... 47.819 67.457 51.432 4.671 5.080 6.805 0.128 0.033 -0.041 0.573 -0.166 12.53879 0.00100 ... 9.148 1.057 1.515 2.938 -0.122 6.068 0.011 0.007 0.022 -0.210 0.116 109.28616 0.00089 ... 38.649 67.888 50.711 -0.542 10.157 0.620 0.052 0.060 -0.062 0.748 -0.271 121.82168 -0.00138 ... 47.797 68.945 52.225 2.396 10.035 6.688 0.063 0.068 -0.040 0.539 -0.155 14.67464 0.00138 ... 9.568 1.180 1.744 5.671 -0.024 6.264 0.018 0.001 0.020 -0.219 0.123 111.28693 0.00158 ... 41.160 68.653 50.974 -0.968 9.994 0.511 0.106 0.064 -0.057 0.819 -0.296 125.95812 -0.00049 ... 50.729 69.834 52.719 4.702 9.970 6.774 0.124 0.065 -0.038 0.599 -0.173 10.51113 0.00089 ... 8.409 1.039 1.623 2.853 -0.022 3.120 0.010 0.001 0.010 -0.204 0.117 104.56477 0.00081 ... 38.275 66.416 49.809 -0.516 5.102 0.285 0.054 0.032 -0.031 0.777 -0.283 115.07342 -0.00078 ... 46.684 67.455 51.431 2.337 5.080 3.405 0.064 0.033 -0.021 0.573 -0.166 10.25798 0.00108 ... 8.074 0.967 1.651 2.828 -0.010 3.145 0.009 0.001 0.010 -0.197 0.117 104.65901 0.00077 ... 39.027 66.430 49.050 -0.514 5.143 0.284 0.055 0.033 -0.032 0.785 -0.283 114.91395 -0.00119 ... 47.100 67.397 50.701 2.314 5.133 3.429 0.065 0.033 -0.022 0.588 -0.166 10.37235 0.00111 ... 8.329 0.974 1.569 2.885 -0.038 3.089 0.010 0.002 0.010 -0.199 0.116 102.29803 0.00075 ... 36.456 65.725 48.761 -0.546 5.195 0.314 0.055 0.032 -0.033 0.748 -0.270 112.66772 -0.00079 ... 44.785 66.699 50.330 2.339 5.157 3.403 0.066 0.034 -0.022 0.549 -0.154 10.40449 0.00113 ... 8.421 0.955 1.544 2.885 -0.042 3.089 0.010 0.002 0.011 -0.199 0.116 105.05179 0.00062 ... 36.681 66.916 51.742 -0.565 5.241 0.332 0.056 0.032 -0.034 0.760 -0.281 115.45361 -0.00091 ... 45.103 67.871 53.286 2.321 5.200 3.421 0.066 0.034 -0.023 0.561 -0.165 10.28938 0.00110 ... 8.165 0.949 1.624 2.828 -0.015 3.146 0.010 0.001 0.010 -0.197 0.117 107.44402 0.00075 ... 39.276 67.619 52.059 -0.533 5.189 0.301 0.056 0.032 -0.033 0.798 -0.295 117.73035 -0.00121 ... 47.441 68.569 53.683 2.295 5.175 3.447 0.065 0.033 -0.022 0.601 -0.178 10.16288 0.00131 ... 8.093 0.889 1.576 2.860 -0.030 3.114 0.010 0.002 0.011 -0.193 0.116 104.96273 0.00095 ... 37.398 66.751 50.926 -0.563 5.282 0.330 0.057 0.032 -0.035 0.768 -0.282 115.12239 -0.00095 ... 45.491 67.641 52.503 2.297 5.252 3.445 0.067 0.034 -0.024 0.575 -0.166 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0000587848 ALAMDA = 0.10E-06 Constants (value,error,change): R( 2, 1) = 1.33523 +- 0.00033 0.000265 R( 6, 2) = 1.43139 +- 0.00040 0.000298 R( 7, 6) = 1.15831 +- 0.00040 -0.000308 R( 3, 1) = 1.07972 +- 0.00043 -0.000053 R( 4, 1) = 1.07992 +- 0.00133 0.000315 R( 5, 2) = 1.07988 +- 0.00038 -0.000322 A( 3, 1, 2) = 121.21512 +- 0.02023 0.011652 A( 4, 1, 2) = 120.29016 +- 0.21259 -0.057243 A( 5, 2, 1) = 121.50288 +- 0.02726 0.008607 A( 6, 2, 1) = 122.04011 +- 0.05397 -0.057148 A( 7, 6, 2) = 179.08641 +- 0.10031 -0.105707 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 49990.25301 B = 4986.43896 C = 4534.16414 I.a = 10.10955 I.b = 101.35069 I.c = 111.46024 Isot.species 2: A = 49324.58888 B = 4852.56011 C = 4417.92410 I.a = 10.24599 I.b = 104.14688 I.c = 114.39287 Isot.species 3: A = 40322.34777 B = 4925.17910 C = 4389.07490 I.a = 12.53347 I.b = 102.61130 I.c = 115.14477 Isot.species 4: A = 39777.57051 B = 4820.13064 C = 4299.16972 I.a = 12.70513 I.b = 104.84758 I.c = 117.55270 Isot.species 5: A = 49792.26264 B = 4834.33750 C = 4406.50895 I.a = 10.14975 I.b = 104.53946 I.c = 114.68921 Isot.species 6: A = 48771.72232 B = 4963.77579 C = 4505.25078 I.a = 10.36213 I.b = 101.81342 I.c = 112.17556 Isot.species 7: A = 40344.91710 B = 4948.69768 C = 4408.01201 I.a = 12.52646 I.b = 102.12364 I.c = 114.65010 Isot.species 8: A = 39664.22426 B = 4926.96296 C = 4382.57369 I.a = 12.74143 I.b = 102.57414 I.c = 115.31558 Isot.species 9: A = 49938.70291 B = 4963.57470 C = 4514.83059 I.a = 10.11999 I.b = 101.81755 I.c = 111.93754 Isot.species 10: A = 41737.72871 B = 4878.51673 C = 4367.96670 I.a = 12.10845 I.b = 103.59276 I.c = 115.70120 Isot.species 11: A = 49982.58026 B = 4653.44515 C = 4257.10314 I.a = 10.11110 I.b = 108.60319 I.c = 118.71430 Isot.species 12: A = 34443.09263 B = 4847.47394 C = 4249.41680 I.a = 14.67287 I.b = 104.25616 I.c = 118.92903 Isot.species 13: A = 40308.54590 B = 4624.39816 C = 4148.46544 I.a = 12.53776 I.b = 109.28536 I.c = 121.82312 Isot.species 14: A = 34442.21451 B = 4541.28640 C = 4012.26049 I.a = 14.67324 I.b = 111.28543 I.c = 125.95867 Isot.species 15: A = 48084.36438 B = 4833.20105 C = 4391.76289 I.a = 10.51026 I.b = 104.56404 I.c = 115.07429 Isot.species 16: A = 49272.22897 B = 4828.84730 C = 4397.84356 I.a = 10.25687 I.b = 104.65831 I.c = 114.91519 Isot.species 17: A = 48728.89816 B = 4940.29405 C = 4485.53584 I.a = 10.37124 I.b = 102.29735 I.c = 112.66859 Isot.species 18: A = 48578.45576 B = 4810.78553 C = 4377.29637 I.a = 10.40336 I.b = 105.05125 I.c = 115.45460 Isot.species 19: A = 49121.92624 B = 4703.67883 C = 4292.63664 I.a = 10.28826 I.b = 107.44335 I.c = 117.73161 Isot.species 20: A = 49734.60269 B = 4814.88274 C = 4389.89073 I.a = 10.16152 I.b = 104.96185 I.c = 115.12337 I.obs, I.obs-calc and derivatives: 10.11057 0.00102 ... 7.996 0.932 1.542 2.856 -0.026 3.118 0.010 0.001 0.010 -0.192 0.112 101.35224 0.00155 ... 36.580 64.333 48.706 -0.539 5.190 0.307 0.056 0.032 -0.033 0.746 -0.273 111.45974 -0.00049 ... 44.576 65.265 50.249 2.317 5.164 3.425 0.065 0.034 -0.022 0.555 -0.160 10.24693 0.00095 ... 8.070 0.980 1.620 2.826 -0.010 3.147 0.009 0.001 0.010 -0.196 0.115 104.14826 0.00138 ... 38.695 65.742 49.421 -0.511 5.119 0.281 0.055 0.032 -0.031 0.780 -0.284 114.39211 -0.00076 ... 46.765 66.722 51.040 2.314 5.109 3.428 0.064 0.033 -0.021 0.584 -0.169 12.53401 0.00054 ... 9.178 1.008 1.493 2.951 -0.067 6.043 0.011 0.004 0.022 -0.206 0.115 102.61171 0.00042 ... 35.895 66.168 49.077 -0.572 5.205 0.678 0.055 0.031 -0.066 0.721 -0.260 115.14369 -0.00108 ... 45.073 67.176 50.570 2.379 5.138 6.721 0.066 0.035 -0.045 0.515 -0.144 12.70589 0.00076 ... 9.261 1.079 1.560 2.916 -0.051 6.112 0.010 0.003 0.021 -0.211 0.117 104.84895 0.00138 ... 37.732 66.835 50.112 -0.539 5.112 0.613 0.053 0.031 -0.063 0.751 -0.273 117.55171 -0.00099 ... 46.994 67.914 51.671 2.377 5.061 6.725 0.064 0.034 -0.041 0.540 -0.156 10.15092 0.00117 ... 8.087 0.903 1.545 2.858 -0.030 3.117 0.010 0.002 0.011 -0.192 0.114 104.54052 0.00107 ... 37.116 66.147 51.288 -0.560 5.260 0.328 0.057 0.032 -0.034 0.763 -0.283 114.68839 -0.00081 ... 45.204 67.050 52.833 2.297 5.230 3.444 0.067 0.034 -0.023 0.571 -0.169 10.36321 0.00107 ... 8.326 0.986 1.541 2.883 -0.038 3.091 0.010 0.002 0.011 -0.199 0.114 101.81478 0.00135 ... 36.158 65.052 49.121 -0.543 5.172 0.311 0.055 0.032 -0.032 0.743 -0.271 112.17490 -0.00065 ... 44.484 66.038 50.662 2.340 5.134 3.402 0.065 0.034 -0.022 0.545 -0.157 12.52775 0.00129 ... 9.177 1.017 1.470 2.949 -0.067 6.046 0.011 0.004 0.022 -0.205 0.114 102.12468 0.00105 ... 35.602 65.490 49.436 -0.568 5.181 0.671 0.054 0.030 -0.066 0.716 -0.261 114.64906 -0.00104 ... 44.779 66.506 50.906 2.381 5.115 6.717 0.065 0.034 -0.044 0.511 -0.147 12.74139 -0.00004 ... 9.486 1.058 1.466 2.974 -0.076 5.997 0.011 0.005 0.022 -0.211 0.115 102.57472 0.00057 ... 35.199 66.184 49.835 -0.571 5.162 0.678 0.053 0.030 -0.065 0.713 -0.259 115.31530 -0.00027 ... 44.685 67.242 51.301 2.402 5.086 6.674 0.065 0.035 -0.043 0.502 -0.144 10.12115 0.00116 ... 7.999 0.920 1.571 2.858 -0.026 3.116 0.010 0.001 0.010 -0.192 0.114 101.81871 0.00116 ... 36.880 64.979 48.347 -0.542 5.213 0.310 0.056 0.032 -0.033 0.751 -0.272 111.93672 -0.00082 ... 44.879 65.899 49.918 2.316 5.187 3.426 0.066 0.034 -0.023 0.559 -0.157 103.59336 0.00060 ... 39.215 65.192 49.000 -0.942 5.096 0.247 0.112 0.034 -0.030 0.821 -0.299 115.69995 -0.00126 ... 47.584 66.255 50.797 4.544 5.128 3.468 0.128 0.032 -0.021 0.617 -0.179 108.60397 0.00078 ... 39.576 66.825 50.047 -0.518 10.175 0.287 0.054 0.063 -0.031 0.776 -0.282 118.71320 -0.00110 ... 47.562 67.772 51.605 2.334 10.128 3.409 0.064 0.066 -0.020 0.582 -0.168 14.67419 0.00132 ... 9.575 1.173 1.735 5.675 -0.013 6.260 0.019 0.001 0.020 -0.219 0.122 104.25681 0.00065 ... 38.243 66.283 49.698 -1.004 5.093 0.545 0.109 0.032 -0.061 0.792 -0.288 118.92809 -0.00093 ... 47.819 67.456 51.433 4.671 5.080 6.805 0.128 0.033 -0.041 0.573 -0.166 12.53879 0.00103 ... 9.148 1.057 1.514 2.938 -0.122 6.068 0.011 0.007 0.022 -0.210 0.116 109.28616 0.00080 ... 38.648 67.887 50.712 -0.542 10.157 0.620 0.052 0.060 -0.062 0.748 -0.271 121.82168 -0.00144 ... 47.797 68.944 52.226 2.396 10.035 6.688 0.063 0.068 -0.040 0.539 -0.155 14.67464 0.00140 ... 9.568 1.181 1.743 5.671 -0.024 6.264 0.018 0.001 0.020 -0.219 0.123 111.28693 0.00150 ... 41.160 68.652 50.976 -0.968 9.994 0.511 0.106 0.064 -0.057 0.819 -0.296 125.95812 -0.00055 ... 50.728 69.833 52.719 4.702 9.970 6.774 0.124 0.065 -0.038 0.599 -0.173 10.51113 0.00087 ... 8.410 1.039 1.622 2.853 -0.022 3.120 0.010 0.001 0.010 -0.204 0.117 104.56477 0.00074 ... 38.274 66.415 49.810 -0.516 5.102 0.285 0.054 0.032 -0.031 0.777 -0.283 115.07342 -0.00087 ... 46.684 67.454 51.432 2.337 5.080 3.405 0.064 0.033 -0.021 0.573 -0.166 10.25798 0.00111 ... 8.074 0.967 1.650 2.828 -0.010 3.145 0.009 0.001 0.010 -0.197 0.117 104.65901 0.00069 ... 39.026 66.428 49.051 -0.514 5.143 0.284 0.055 0.033 -0.032 0.785 -0.283 114.91395 -0.00123 ... 47.100 67.396 50.701 2.314 5.133 3.429 0.065 0.033 -0.022 0.589 -0.166 10.37235 0.00111 ... 8.329 0.975 1.568 2.885 -0.038 3.089 0.010 0.002 0.010 -0.199 0.116 102.29803 0.00068 ... 36.455 65.723 48.762 -0.546 5.195 0.314 0.055 0.032 -0.033 0.748 -0.270 112.66772 -0.00087 ... 44.784 66.698 50.330 2.339 5.157 3.403 0.066 0.034 -0.022 0.549 -0.154 10.40449 0.00113 ... 8.422 0.956 1.543 2.885 -0.042 3.089 0.010 0.002 0.011 -0.199 0.116 105.05179 0.00054 ... 36.681 66.914 51.744 -0.565 5.241 0.332 0.056 0.032 -0.034 0.760 -0.281 115.45361 -0.00099 ... 45.102 67.870 53.286 2.321 5.199 3.421 0.066 0.034 -0.023 0.561 -0.165 10.28938 0.00112 ... 8.165 0.950 1.623 2.828 -0.015 3.146 0.010 0.001 0.010 -0.197 0.117 107.44402 0.00067 ... 39.275 67.618 52.061 -0.533 5.189 0.301 0.056 0.032 -0.033 0.798 -0.295 117.73035 -0.00126 ... 47.441 68.568 53.684 2.295 5.175 3.447 0.065 0.033 -0.022 0.601 -0.178 10.16288 0.00136 ... 8.093 0.890 1.576 2.860 -0.030 3.114 0.010 0.002 0.011 -0.193 0.116 104.96273 0.00088 ... 37.398 66.750 50.928 -0.563 5.282 0.330 0.057 0.032 -0.035 0.768 -0.282 115.12239 -0.00098 ... 45.490 67.640 52.503 2.297 5.252 3.445 0.067 0.034 -0.024 0.575 -0.166 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0000585728 ALAMDA = 0.10E-07 Constants (value,error,change): R( 2, 1) = 1.33526 +- 0.00034 0.000023 R( 6, 2) = 1.43142 +- 0.00041 0.000032 R( 7, 6) = 1.15827 +- 0.00041 -0.000032 R( 3, 1) = 1.07972 +- 0.00043 -0.000004 R( 4, 1) = 1.07995 +- 0.00134 0.000027 R( 5, 2) = 1.07985 +- 0.00039 -0.000029 A( 3, 1, 2) = 121.21619 +- 0.02049 0.001076 A( 4, 1, 2) = 120.28482 +- 0.21442 -0.005341 A( 5, 2, 1) = 121.50378 +- 0.02745 0.000897 A( 6, 2, 1) = 122.03488 +- 0.05611 -0.005230 A( 7, 6, 2) = 179.07669 +- 0.10442 -0.009712 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 49990.25377 B = 4986.43892 C = 4534.16411 I.a = 10.10955 I.b = 101.35069 I.c = 111.46024 Isot.species 2: A = 49324.58974 B = 4852.56007 C = 4417.92408 I.a = 10.24599 I.b = 104.14688 I.c = 114.39287 Isot.species 3: A = 40322.34872 B = 4925.17906 C = 4389.07488 I.a = 12.53347 I.b = 102.61130 I.c = 115.14477 Isot.species 4: A = 39777.57116 B = 4820.13061 C = 4299.16970 I.a = 12.70512 I.b = 104.84758 I.c = 117.55270 Isot.species 5: A = 49792.26403 B = 4834.33747 C = 4406.50894 I.a = 10.14975 I.b = 104.53946 I.c = 114.68921 Isot.species 6: A = 48771.72159 B = 4963.77576 C = 4505.25074 I.a = 10.36213 I.b = 101.81342 I.c = 112.17556 Isot.species 7: A = 40344.91767 B = 4948.69765 C = 4408.01199 I.a = 12.52646 I.b = 102.12364 I.c = 114.65010 Isot.species 8: A = 39664.22392 B = 4926.96292 C = 4382.57365 I.a = 12.74143 I.b = 102.57415 I.c = 115.31558 Isot.species 9: A = 49938.70438 B = 4963.57466 C = 4514.83057 I.a = 10.11999 I.b = 101.81755 I.c = 111.93754 Isot.species 10: A = 41737.72914 B = 4878.51670 C = 4367.96668 I.a = 12.10845 I.b = 103.59276 I.c = 115.70121 Isot.species 11: A = 49982.58093 B = 4653.44511 C = 4257.10312 I.a = 10.11110 I.b = 108.60320 I.c = 118.71430 Isot.species 12: A = 34443.09297 B = 4847.47390 C = 4249.41678 I.a = 14.67287 I.b = 104.25616 I.c = 118.92903 Isot.species 13: A = 40308.54631 B = 4624.39813 C = 4148.46542 I.a = 12.53776 I.b = 109.28536 I.c = 121.82312 Isot.species 14: A = 34442.21483 B = 4541.28637 C = 4012.26047 I.a = 14.67324 I.b = 111.28543 I.c = 125.95867 Isot.species 15: A = 48084.36376 B = 4833.20101 C = 4391.76286 I.a = 10.51026 I.b = 104.56404 I.c = 115.07429 Isot.species 16: A = 49272.23054 B = 4828.84726 C = 4397.84354 I.a = 10.25687 I.b = 104.65831 I.c = 114.91519 Isot.species 17: A = 48728.89806 B = 4940.29401 C = 4485.53582 I.a = 10.37124 I.b = 102.29735 I.c = 112.66859 Isot.species 18: A = 48578.45564 B = 4810.78549 C = 4377.29634 I.a = 10.40336 I.b = 105.05125 I.c = 115.45460 Isot.species 19: A = 49121.92773 B = 4703.67879 C = 4292.63662 I.a = 10.28826 I.b = 107.44335 I.c = 117.73161 Isot.species 20: A = 49734.60483 B = 4814.88271 C = 4389.89072 I.a = 10.16152 I.b = 104.96185 I.c = 115.12337 I.obs, I.obs-calc and derivatives: 10.11057 0.00102 ... 7.996 0.932 1.542 2.856 -0.026 3.118 0.010 0.001 0.010 -0.192 0.112 101.35224 0.00155 ... 36.580 64.333 48.706 -0.539 5.190 0.307 0.056 0.032 -0.033 0.746 -0.273 111.45974 -0.00049 ... 44.576 65.265 50.249 2.317 5.164 3.425 0.065 0.034 -0.022 0.555 -0.160 10.24693 0.00095 ... 8.070 0.980 1.620 2.826 -0.010 3.147 0.009 0.001 0.010 -0.196 0.115 104.14826 0.00138 ... 38.695 65.742 49.421 -0.511 5.119 0.281 0.055 0.032 -0.031 0.780 -0.284 114.39211 -0.00076 ... 46.765 66.722 51.040 2.314 5.109 3.428 0.064 0.033 -0.021 0.584 -0.169 12.53401 0.00054 ... 9.178 1.008 1.493 2.951 -0.067 6.043 0.011 0.004 0.022 -0.206 0.115 102.61171 0.00042 ... 35.895 66.168 49.077 -0.572 5.205 0.678 0.055 0.031 -0.066 0.721 -0.260 115.14369 -0.00108 ... 45.073 67.176 50.570 2.379 5.138 6.721 0.066 0.035 -0.045 0.515 -0.144 12.70589 0.00076 ... 9.261 1.079 1.560 2.916 -0.051 6.112 0.010 0.003 0.021 -0.211 0.117 104.84895 0.00138 ... 37.732 66.835 50.112 -0.539 5.112 0.613 0.053 0.031 -0.063 0.751 -0.273 117.55171 -0.00099 ... 46.994 67.914 51.671 2.377 5.061 6.725 0.064 0.034 -0.041 0.540 -0.156 10.15092 0.00117 ... 8.087 0.903 1.545 2.858 -0.030 3.117 0.010 0.002 0.011 -0.192 0.114 104.54052 0.00107 ... 37.116 66.147 51.288 -0.560 5.260 0.328 0.057 0.032 -0.034 0.763 -0.283 114.68839 -0.00081 ... 45.204 67.050 52.833 2.297 5.230 3.444 0.067 0.034 -0.023 0.571 -0.169 10.36321 0.00107 ... 8.326 0.986 1.541 2.883 -0.038 3.091 0.010 0.002 0.011 -0.199 0.114 101.81478 0.00135 ... 36.158 65.052 49.121 -0.543 5.172 0.311 0.055 0.032 -0.032 0.743 -0.271 112.17490 -0.00065 ... 44.484 66.038 50.662 2.340 5.134 3.402 0.065 0.034 -0.022 0.545 -0.157 12.52775 0.00129 ... 9.177 1.017 1.470 2.949 -0.067 6.046 0.011 0.004 0.022 -0.205 0.114 102.12468 0.00104 ... 35.602 65.490 49.436 -0.568 5.181 0.671 0.054 0.030 -0.066 0.716 -0.261 114.64906 -0.00104 ... 44.779 66.506 50.906 2.381 5.115 6.717 0.065 0.034 -0.044 0.511 -0.147 12.74139 -0.00004 ... 9.486 1.058 1.466 2.974 -0.076 5.997 0.011 0.005 0.022 -0.211 0.115 102.57472 0.00057 ... 35.199 66.184 49.835 -0.571 5.162 0.678 0.053 0.030 -0.065 0.713 -0.259 115.31530 -0.00027 ... 44.685 67.242 51.301 2.402 5.086 6.674 0.065 0.035 -0.043 0.502 -0.144 10.12115 0.00116 ... 7.999 0.920 1.571 2.858 -0.026 3.116 0.010 0.001 0.010 -0.192 0.114 101.81871 0.00116 ... 36.880 64.979 48.347 -0.542 5.213 0.310 0.056 0.032 -0.033 0.751 -0.272 111.93672 -0.00082 ... 44.879 65.899 49.918 2.316 5.187 3.426 0.066 0.034 -0.023 0.559 -0.157 103.59336 0.00060 ... 39.215 65.192 49.000 -0.942 5.096 0.247 0.112 0.034 -0.030 0.821 -0.299 115.69995 -0.00126 ... 47.584 66.255 50.797 4.544 5.128 3.468 0.128 0.032 -0.021 0.617 -0.179 108.60397 0.00078 ... 39.576 66.825 50.047 -0.518 10.175 0.287 0.054 0.063 -0.031 0.776 -0.282 118.71320 -0.00110 ... 47.562 67.772 51.605 2.334 10.128 3.409 0.064 0.066 -0.020 0.582 -0.168 14.67419 0.00132 ... 9.575 1.173 1.735 5.675 -0.013 6.260 0.019 0.001 0.020 -0.219 0.122 104.25681 0.00065 ... 38.243 66.283 49.698 -1.004 5.093 0.545 0.109 0.032 -0.061 0.792 -0.288 118.92809 -0.00094 ... 47.819 67.456 51.433 4.671 5.080 6.805 0.128 0.033 -0.041 0.573 -0.166 12.53879 0.00103 ... 9.148 1.057 1.514 2.938 -0.122 6.068 0.011 0.007 0.022 -0.210 0.116 109.28616 0.00080 ... 38.648 67.887 50.712 -0.542 10.157 0.620 0.052 0.060 -0.062 0.748 -0.271 121.82168 -0.00144 ... 47.797 68.944 52.226 2.396 10.035 6.688 0.063 0.068 -0.040 0.539 -0.155 14.67464 0.00140 ... 9.568 1.181 1.743 5.671 -0.024 6.264 0.018 0.001 0.020 -0.219 0.123 111.28693 0.00150 ... 41.160 68.652 50.976 -0.968 9.994 0.511 0.106 0.064 -0.057 0.819 -0.296 125.95812 -0.00055 ... 50.728 69.833 52.719 4.702 9.970 6.774 0.124 0.065 -0.038 0.599 -0.173 10.51113 0.00087 ... 8.410 1.039 1.622 2.853 -0.022 3.120 0.010 0.001 0.010 -0.204 0.117 104.56477 0.00074 ... 38.274 66.415 49.810 -0.516 5.102 0.285 0.054 0.032 -0.031 0.777 -0.283 115.07342 -0.00087 ... 46.684 67.454 51.432 2.337 5.080 3.405 0.064 0.033 -0.021 0.573 -0.166 10.25798 0.00111 ... 8.074 0.967 1.650 2.828 -0.010 3.145 0.009 0.001 0.010 -0.197 0.117 104.65901 0.00069 ... 39.026 66.428 49.051 -0.514 5.143 0.284 0.055 0.033 -0.032 0.785 -0.283 114.91395 -0.00123 ... 47.100 67.396 50.701 2.314 5.133 3.429 0.065 0.033 -0.022 0.589 -0.166 10.37235 0.00111 ... 8.329 0.975 1.568 2.885 -0.038 3.089 0.010 0.002 0.010 -0.199 0.116 102.29803 0.00068 ... 36.455 65.723 48.762 -0.546 5.195 0.314 0.055 0.032 -0.033 0.748 -0.270 112.66772 -0.00087 ... 44.784 66.698 50.330 2.339 5.157 3.403 0.066 0.034 -0.022 0.549 -0.154 10.40449 0.00113 ... 8.422 0.956 1.543 2.885 -0.042 3.089 0.010 0.002 0.011 -0.199 0.116 105.05179 0.00054 ... 36.681 66.914 51.744 -0.565 5.241 0.332 0.056 0.032 -0.034 0.760 -0.281 115.45361 -0.00099 ... 45.102 67.870 53.286 2.321 5.199 3.421 0.066 0.034 -0.023 0.561 -0.165 10.28938 0.00112 ... 8.165 0.950 1.623 2.828 -0.015 3.146 0.010 0.001 0.010 -0.197 0.117 107.44402 0.00067 ... 39.275 67.618 52.061 -0.533 5.189 0.301 0.056 0.032 -0.033 0.798 -0.295 117.73035 -0.00126 ... 47.441 68.568 53.684 2.295 5.175 3.447 0.065 0.033 -0.022 0.601 -0.178 10.16288 0.00136 ... 8.093 0.890 1.576 2.860 -0.030 3.114 0.010 0.002 0.011 -0.193 0.116 104.96273 0.00088 ... 37.398 66.750 50.928 -0.563 5.282 0.330 0.057 0.032 -0.035 0.768 -0.282 115.12239 -0.00098 ... 45.490 67.640 52.503 2.297 5.252 3.445 0.067 0.034 -0.024 0.575 -0.166 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.335257 +- 0.000341 r(C=C) R( 6, 2) = 1.431422 +- 0.000413 r(C-C) R( 7, 6) = 1.158275 +- 0.000411 r(CN) R( 3, 1) = 1.079716 +- 0.000432 r(C-Hc) R( 4, 1) = 1.079949 +- 0.001342 r(C-Ht) R( 5, 2) = 1.079847 +- 0.000389 r(C-Hu) A( 3, 1, 2) = 121.216200 +- 0.020528 A(C=C-Hc) A( 4, 1, 2) = 120.284827 +- 0.214653 A(C=C-Ht) A( 5, 2, 1) = 121.503783 +- 0.027481 A(C=C-Hu) A( 6, 2, 1) = 122.034837 +- 0.056381 A(C=C-C) A( 7, 6, 2) = 179.076604 +- 0.104920 A(C-CN) Chi-squared = 0.0000585728 Deviation of fit = 0.001116 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 10.11057 10.10955 0.00102 49985.2335 49990.2538 -5.0203 1 b 101.35224 101.35069 0.00155 4986.3626 4986.4389 -0.0763 1 c 111.45974 111.46024 -0.00049 4534.1842 4534.1641 0.0201 2 a 10.24693 10.24599 0.00095 49320.0300 49324.5897 -4.5597 2 b 104.14826 104.14688 0.00138 4852.4957 4852.5601 -0.0643 2 c 114.39211 114.39287 -0.00076 4417.9534 4417.9241 0.0293 3 a 12.53401 12.53347 0.00054 40320.6160 40322.3487 -1.7327 3 b 102.61171 102.61130 0.00042 4925.1590 4925.1791 -0.0201 3 c 115.14369 115.14477 -0.00108 4389.1160 4389.0749 0.0411 4 a 12.70589 12.70512 0.00076 39775.1840 39777.5712 -2.3872 4 b 104.84895 104.84758 0.00138 4820.0673 4820.1306 -0.0633 4 c 117.55171 117.55270 -0.00099 4299.2058 4299.1697 0.0361 5 a 10.15092 10.14975 0.00117 49786.5241 49792.2640 -5.7399 5 b 104.54052 104.53946 0.00107 4834.2882 4834.3375 -0.0492 5 c 114.68839 114.68921 -0.00081 4406.5401 4406.5089 0.0312 6 a 10.36321 10.36213 0.00107 48766.6683 48771.7216 -5.0533 6 b 101.81478 101.81342 0.00135 4963.7099 4963.7758 -0.0658 6 c 112.17490 112.17556 -0.00065 4505.2770 4505.2507 0.0263 7 a 12.52775 12.52646 0.00129 40340.7590 40344.9177 -4.1587 7 b 102.12468 102.12364 0.00104 4948.6470 4948.6976 -0.0506 7 c 114.64906 114.65010 -0.00104 4408.0518 4408.0120 0.0399 8 a 12.74139 12.74143 -0.00004 39664.3400 39664.2239 0.1161 8 b 102.57472 102.57415 0.00057 4926.9355 4926.9629 -0.0274 8 c 115.31530 115.31558 -0.00027 4382.5840 4382.5737 0.0103 9 a 10.12115 10.11999 0.00116 49932.9598 49938.7044 -5.7446 9 b 101.81871 101.81755 0.00116 4963.5179 4963.5747 -0.0567 9 c 111.93672 111.93754 -0.00082 4514.8635 4514.8306 0.0330 10 b 103.59336 103.59276 0.00060 4878.4883 4878.5167 -0.0284 10 c 115.69995 115.70121 -0.00126 4368.0141 4367.9667 0.0474 11 b 108.60397 108.60320 0.00078 4653.4119 4653.4451 -0.0332 11 c 118.71320 118.71430 -0.00110 4257.1425 4257.1031 0.0394 12 a 14.67419 14.67287 0.00132 34439.9860 34443.0930 -3.1070 12 b 104.25681 104.25616 0.00065 4847.4437 4847.4739 -0.0302 12 c 118.92809 118.92903 -0.00094 4249.4502 4249.4168 0.0334 13 a 12.53879 12.53776 0.00103 40305.2360 40308.5463 -3.3103 13 b 109.28616 109.28536 0.00080 4624.3642 4624.3981 -0.0339 13 c 121.82168 121.82312 -0.00144 4148.5145 4148.4654 0.0491 14 a 14.67464 14.67324 0.00140 34438.9400 34442.2148 -3.2748 14 b 111.28693 111.28543 0.00150 4541.2253 4541.2864 -0.0611 14 c 125.95812 125.95867 -0.00055 4012.2781 4012.2605 0.0176 15 a 10.51113 10.51026 0.00087 48080.3820 48084.3638 -3.9818 15 b 104.56477 104.56404 0.00074 4833.1670 4833.2010 -0.0340 15 c 115.07342 115.07429 -0.00087 4391.7962 4391.7629 0.0333 16 a 10.25798 10.25687 0.00111 49266.9100 49272.2305 -5.3205 16 b 104.65901 104.65831 0.00069 4828.8153 4828.8473 -0.0320 16 c 114.91395 114.91519 -0.00123 4397.8908 4397.8435 0.0473 17 a 10.37235 10.37124 0.00111 48723.6930 48728.8981 -5.2051 17 b 102.29803 102.29735 0.00068 4940.2613 4940.2940 -0.0327 17 c 112.66772 112.66859 -0.00087 4485.5704 4485.5358 0.0346 18 a 10.40449 10.40336 0.00113 48573.1640 48578.4556 -5.2916 18 b 105.05179 105.05125 0.00054 4810.7606 4810.7855 -0.0249 18 c 115.45361 115.45460 -0.00099 4377.3338 4377.2963 0.0375 19 a 10.28938 10.28826 0.00112 49116.5580 49121.9277 -5.3697 19 b 107.44402 107.44335 0.00067 4703.6494 4703.6788 -0.0294 19 c 117.73035 117.73161 -0.00126 4292.6825 4292.6366 0.0459 20 a 10.16288 10.16152 0.00136 49727.9370 49734.6048 -6.6678 20 b 104.96273 104.96185 0.00088 4814.8425 4814.8827 -0.0402 20 c 115.12239 115.12337 -0.00098 4389.9282 4389.8907 0.0375 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 6, 2) 0.257 1.000 3: R( 7, 6) -0.512 -0.918 1.000 4: R( 3, 1) -0.170 -0.099 0.108 1.000 5: R( 4, 1) 0.253 0.178 -0.223 -0.753 1.000 6: R( 5, 2) -0.602 -0.587 0.594 -0.307 0.262 1.000 7: A( 3, 1, 2) 0.141 0.639 -0.463 -0.533 0.462 -0.297 1.000 8: A( 4, 1, 2) -0.317 -0.206 0.269 0.751 -0.994 -0.216 -0.467 1.000 9: A( 5, 2, 1) -0.082 0.593 -0.417 -0.525 0.571 0.019 0.717 -0.555 10: A( 6, 2, 1) -0.776 -0.700 0.724 0.127 -0.222 0.808 -0.564 0.273 11: A( 7, 6, 2) -0.832 -0.632 0.696 0.078 -0.196 0.802 -0.479 0.251 9 10 11 9: A( 5, 2, 1) 1.000 10: A( 6, 2, 1) -0.316 1.000 11: A( 7, 6, 2) -0.237 0.992 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.683845 0.377885 0.000000 12.0000000 2 -0.684556 -0.507741 0.000000 12.0000000 3 -1.490178 1.440091 0.000000 1.0078250 4 -2.709966 0.041188 0.000000 1.0078250 5 -0.872911 -1.571034 0.000000 1.0078250 6 0.688514 -0.103207 0.000000 12.0000000 7 1.804703 0.206184 0.000000 14.0030740 ______________________________________________________________________________