____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 14.VI.2021 Zbigniew KISIEL ______________________________________________________________________________ Based on Reordered unscaled coordinates ______________________________________________________________________________ ! ! calculation = hf3c-174-2391-mp2.log Energy: -429186.0332864 ! ! Atoms reordered for G as the first G in 2g-2w ! NUMBER OF ATOMS = 26 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 15.9949150 2 1 0 0 1.227033 0.000000 0.000000 12.0000000 3 2 1 0 1.509870 125.168177 0.000000 12.0000000 4 3 2 1 1.405989 114.014935 0.911308 15.9949150 5 2 3 4 1.108317 114.970597 -179.267706 1.0078250 6 3 2 1 1.101456 107.678839 125.371373 1.0078250 7 3 2 1 1.098913 107.701166 -119.866442 1.0078250 8 4 3 2 1.005840 108.795310 82.815761 1.0078250 9 4 3 2 2.729141 144.879722 -69.579398 15.9949150 10 9 4 3 0.989768 13.447530 -60.584694 1.0078250 11 9 10 4 0.972139 107.101308 -175.929012 1.0078250 12 1 2 3 2.920807 133.237226 7.016945 15.9949150 13 12 1 2 0.980662 1.103355 74.847300 1.0078250 14 12 13 1 0.979837 104.542842 138.848580 1.0078250 15 9 4 3 2.907240 92.296124 170.276777 15.9949150 16 15 9 4 0.980684 10.466764 144.353973 1.0078250 17 15 16 9 0.981359 104.263785 -37.844896 1.0078250 18 12 1 2 2.704807 106.412776 -75.516891 15.9949150 19 18 12 1 0.998951 8.071334 -105.935329 1.0078250 20 18 19 12 0.972260 106.771796 174.661783 1.0078250 21 15 9 4 2.754938 106.607063 30.942636 15.9949150 22 21 15 9 0.992153 9.951775 113.803318 1.0078250 23 21 22 15 0.970831 106.578027 -132.492121 1.0078250 24 21 15 9 2.778713 80.820638 -62.008113 15.9949150 25 24 21 15 0.987653 12.689194 -155.225906 1.0078250 26 24 25 21 0.982494 104.849364 -66.857637 1.0078250 ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting --------------------------------------------- TOTAL NUMBER OF STRUCTURAL PARAMETERS: 20 --------------------------------------------- Parameters to be fitted: R( 9, 4) = 2.729141 R(12, 1) = 2.920807 R(15, 9) = 2.907240 R(18,12) = 2.704807 R(21,15) = 2.754938 R(24,21) = 2.778713 A( 9, 4, 3) = 144.879722 A(12, 1, 2) = 133.237226 A(15, 9, 4) = 92.296124 A(18,12, 1) = 106.412776 A(21,15, 9) = 106.607063 A(24,21,15) = 80.820638 D(24,21,15, 9) = -62.008113 Fixed parameters: D( 9, 4, 3, 2) = -69.579398 D(12, 1, 2, 3) = 7.016945 D(15, 9, 4, 3) = 170.276777 D(18,12, 1, 2) = -75.516891 D(21,15, 9, 4) = 30.942636 A( 8, 4, 3) = 108.795310 A(10, 9, 4) = 13.447530 --------------------------------------------- ! !----------------------------------------------------------------------- ! Constants for the parent + the six single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! -------------------------------------------------------------------------------------- TOTAL NUMBER OF SPECTROSCOPIC CONSTANTS: 21 Isotopic B_expt Ib_expt dI dB dB_el B_corr Ib_corr species (or g_bb) -------------------------------------------------------------------------------------- A 936.52791 539.63048 0.00000 0.00000 0.00000 936.52791 539.63048 B 552.10031 915.37534 0.00000 0.00000 0.00000 552.10031 915.37534 C 490.69897 1029.91659 0.00000 0.00000 0.00000 490.69897 1029.91659 2 A 919.58980 549.57005 0.00000 0.00000 0.00000 919.58980 549.57005 B 546.49799 924.75914 0.00000 0.00000 0.00000 546.49799 924.75914 C 486.80774 1038.14909 0.00000 0.00000 0.00000 486.80774 1038.14909 3 A 925.00901 546.35036 0.00000 0.00000 0.00000 925.00901 546.35036 B 549.59683 919.54499 0.00000 0.00000 0.00000 549.59683 919.54499 C 488.77259 1033.97576 0.00000 0.00000 0.00000 488.77259 1033.97576 4 A 916.82520 551.22722 0.00000 0.00000 0.00000 916.82520 551.22722 B 546.38567 924.94924 0.00000 0.00000 0.00000 546.38567 924.94924 C 489.65011 1032.12273 0.00000 0.00000 0.00000 489.65011 1032.12273 5 A 918.19090 550.40734 0.00000 0.00000 0.00000 918.19090 550.40734 B 551.53102 916.32019 0.00000 0.00000 0.00000 551.53102 916.32019 C 485.22025 1041.54559 0.00000 0.00000 0.00000 485.22025 1041.54559 6 A 933.34130 541.47289 0.00000 0.00000 0.00000 933.34130 541.47289 B 542.25536 931.99449 0.00000 0.00000 0.00000 542.25536 931.99449 C 482.92907 1046.48703 0.00000 0.00000 0.00000 482.92907 1046.48703 7 A 924.14620 546.86045 0.00000 0.00000 0.00000 924.14620 546.86045 B 541.45301 933.37557 0.00000 0.00000 0.00000 541.45301 933.37557 C 478.95867 1055.16205 0.00000 0.00000 0.00000 478.95867 1055.16205 -------------------------------------------------------------------------------------- B_corr = B_expt + dB - dB_el, Ib_corr=505379.01/B_corr g_bb is dimensionles, dB_el= = 0.000544617 * g_bb * B, where B=B_expt+dB or Ib_corr = Ib_expt + dI, B_corr =505379.01/Ib_corr ------------------------------------------------------- DEFINITIONS OF SUBSTITUTED ISOTOPIC SPECIES ------------------------------------------------------- ! !----------------------------------------------------------------------- ! Isotopic species !----------------------------------------------------------------------- ! ! 18.O1 = atom 18 (original atom 24) ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 18 4 17.9991315 ! ! 18.O2 = atom 24 (original atom 15) ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 24 4 17.9991315 ! ! 18.O3 = atom 9 (original atom 18) ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 9 4 17.9991315 ! ! 18.O4 = atom 12 ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O5 = atom 15 (original atom 9) ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 15 4 17.9991315 ! ! 18.O6 = atom 21 ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 21 4 17.9991315 ------------------------------------------------------- ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 942.68646 B = 555.11678 C = 491.78010 I.a = 536.10509 I.b = 910.40126 I.c = 1027.65242 Isot.species 2: A = 925.73041 B = 549.47816 C = 487.91835 I.a = 545.92461 I.b = 919.74358 I.c = 1035.78602 Isot.species 3: A = 930.59126 B = 552.49298 C = 489.80475 I.a = 543.07303 I.b = 914.72476 I.c = 1031.79688 Isot.species 4: A = 922.96987 B = 549.48393 C = 490.50642 I.a = 547.55743 I.b = 919.73393 I.c = 1030.32088 Isot.species 5: A = 924.14036 B = 554.47911 C = 486.26081 I.a = 546.86391 I.b = 911.44824 I.c = 1039.31677 Isot.species 6: A = 939.71813 B = 545.08577 C = 483.88333 I.a = 537.79851 I.b = 927.15503 I.c = 1044.42328 Isot.species 7: A = 929.54048 B = 544.73532 C = 480.13164 I.a = 543.68693 I.b = 927.75150 I.c = 1052.58426 I.obs, I.obs-calc and derivatives: 539.63048 3.52539 ... -12.794 77.199 25.455 16.994 124.768 12.310 1.590 7.928 -2.092 0.978 1.271 2.811 -1.384 915.37534 4.97409 ... 140.841 6.823 209.311 71.557 16.829 3.751 -2.373 1.931 11.451 0.310 6.498 0.665 -2.482 1029.91659 2.26417 ... 74.312 104.383 208.179 19.398 117.552 -31.860 2.748 5.037 7.281 3.198 5.425 1.903 -0.149 549.57005 3.64544 ... -13.263 77.479 24.463 17.619 126.671 11.598 1.619 8.377 -2.136 1.025 1.244 2.835 -1.339 924.75914 5.01556 ... 143.147 9.747 207.673 78.418 18.325 4.724 -2.489 1.693 11.388 0.327 6.516 0.770 -2.477 1038.14909 2.36306 ... 69.635 111.791 206.099 22.740 115.742 -32.168 2.823 5.517 7.132 3.578 5.287 1.812 -0.100 546.35036 3.27734 ... -15.327 78.413 26.846 16.354 129.008 13.808 1.620 7.932 -2.067 1.017 1.418 3.091 -1.510 919.54499 4.82023 ... 138.973 6.843 211.518 71.198 16.197 3.737 -2.426 2.141 11.644 0.343 6.582 0.641 -2.689 1033.97576 2.17888 ... 72.656 104.123 212.060 18.999 123.936 -34.579 2.771 4.864 7.348 3.170 5.691 2.196 -0.205 551.22722 3.66979 ... -9.410 76.263 27.753 17.844 126.472 12.449 1.568 7.952 -2.173 0.945 1.341 2.848 -1.423 924.94924 5.21531 ... 143.276 7.714 207.968 72.298 13.944 3.977 -2.416 2.314 11.409 0.363 6.377 0.559 -2.457 1032.12273 1.80186 ... 77.668 102.255 209.624 18.882 121.343 -31.300 2.833 4.689 7.208 3.110 5.543 2.042 -0.186 550.40734 3.54343 ... -14.250 82.826 24.847 17.531 125.493 12.393 1.665 8.163 -2.173 0.972 1.241 2.846 -1.363 916.32019 4.87195 ... 140.306 3.902 211.241 71.439 18.523 3.143 -2.314 1.959 11.480 0.282 6.577 0.690 -2.503 1041.54559 2.22882 ... 72.004 107.531 208.880 19.975 118.920 -32.413 2.882 5.376 7.227 3.180 5.428 1.925 -0.136 541.47289 3.67438 ... -13.546 75.992 26.413 17.544 126.934 11.725 1.513 7.933 -1.990 0.941 1.360 2.836 -1.416 931.99449 4.83947 ... 146.010 6.221 213.408 71.104 15.084 5.249 -2.323 2.043 11.598 0.315 6.354 0.647 -2.443 1046.48703 2.06376 ... 79.597 101.680 213.685 17.965 118.331 -30.639 2.837 5.015 7.424 3.139 5.325 1.942 -0.108 546.86045 3.17352 ... -11.273 81.747 22.907 17.565 126.441 13.826 1.679 7.945 -2.268 1.102 1.086 2.747 -1.366 933.37557 5.62407 ... 139.123 1.497 219.241 69.752 21.515 3.486 -2.441 2.042 11.906 0.185 7.012 0.696 -2.476 1055.16205 2.57779 ... 74.112 103.600 215.590 18.176 123.944 -30.605 2.768 5.161 7.559 3.196 5.755 1.872 -0.126 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 936.65203 B = 552.09365 C = 490.72712 I.a = 539.55898 I.b = 915.38638 I.c = 1029.85750 Isot.species 2: A = 919.57195 B = 546.47425 C = 486.84106 I.a = 549.58071 I.b = 924.79931 I.c = 1038.07803 Isot.species 3: A = 924.72229 B = 549.44348 C = 488.76869 I.a = 546.51977 I.b = 919.80163 I.c = 1033.98401 Isot.species 4: A = 917.09276 B = 546.43797 C = 489.53914 I.a = 551.06640 I.b = 924.86071 I.c = 1032.35670 Isot.species 5: A = 918.23815 B = 551.44874 C = 485.18358 I.a = 550.37902 I.b = 916.45691 I.c = 1041.62431 Isot.species 6: A = 933.51217 B = 542.19123 C = 482.90376 I.a = 541.37378 I.b = 932.10474 I.c = 1046.54187 Isot.species 7: A = 923.87744 B = 541.60175 C = 479.00982 I.a = 547.01954 I.b = 933.11924 I.c = 1055.04937 I.obs, I.obs-calc and derivatives: 539.63048 0.07151 ... -11.052 78.063 23.539 17.820 124.175 12.550 1.553 7.942 -2.110 0.993 1.194 2.838 -1.348 915.37534 -0.01104 ... 139.791 6.109 211.274 72.029 19.952 3.231 -2.363 1.906 11.476 0.295 6.623 0.725 -2.505 1029.91659 0.05909 ... 72.356 104.952 208.939 19.251 118.157 -32.177 2.759 5.091 7.271 3.236 5.436 1.893 -0.121 549.57005 -0.01067 ... -11.447 78.363 22.480 18.505 126.064 11.840 1.579 8.395 -2.155 1.040 1.163 2.861 -1.302 924.75914 -0.04017 ... 142.201 8.969 209.697 78.877 21.610 4.203 -2.476 1.650 11.413 0.308 6.645 0.836 -2.499 1038.14909 0.07105 ... 67.634 112.406 206.806 22.660 116.128 -32.489 2.828 5.586 7.125 3.623 5.294 1.795 -0.074 546.35036 -0.16940 ... -13.570 79.280 24.867 17.172 128.398 14.079 1.583 7.946 -2.088 1.032 1.338 3.120 -1.470 919.54499 -0.25664 ... 137.849 6.133 213.526 71.686 19.331 3.166 -2.420 2.121 11.673 0.329 6.710 0.704 -2.715 1033.97576 -0.00825 ... 70.714 104.673 212.809 18.833 124.652 -34.934 2.784 4.912 7.334 3.206 5.702 2.189 -0.173 551.22722 0.16082 ... -7.578 77.148 25.747 18.664 125.861 12.712 1.534 7.967 -2.194 0.960 1.260 2.875 -1.387 924.94924 0.08853 ... 142.224 6.990 210.046 72.823 17.009 3.447 -2.411 2.290 11.437 0.349 6.506 0.618 -2.483 1032.12273 -0.23396 ... 75.613 102.862 210.369 18.717 122.026 -31.638 2.847 4.741 7.197 3.148 5.552 2.035 -0.157 550.40734 0.02832 ... -12.488 83.751 22.916 18.362 124.855 12.643 1.626 8.176 -2.192 0.987 1.163 2.872 -1.327 916.32019 -0.13672 ... 139.221 3.167 213.181 71.905 21.691 2.611 -2.302 1.937 11.502 0.267 6.700 0.751 -2.525 1041.54559 -0.07872 ... 70.046 108.118 209.643 19.832 119.540 -32.729 2.892 5.430 7.217 3.217 5.439 1.916 -0.109 541.47289 0.09911 ... -11.830 76.845 24.501 18.402 126.445 11.954 1.474 7.948 -2.008 0.954 1.284 2.864 -1.381 931.99449 -0.11024 ... 144.953 5.546 215.351 71.614 18.072 4.734 -2.315 2.023 11.625 0.302 6.477 0.704 -2.467 1046.48703 -0.05484 ... 77.671 102.223 214.458 17.781 118.941 -30.941 2.852 5.063 7.411 3.175 5.335 1.934 -0.079 546.86045 -0.15908 ... -9.487 82.590 21.039 18.400 125.699 14.056 1.641 7.957 -2.283 1.117 1.006 2.772 -1.332 933.37557 0.25633 ... 138.020 0.796 221.179 70.203 24.844 2.983 -2.430 2.022 11.927 0.169 7.138 0.756 -2.496 1055.16205 0.11268 ... 72.142 104.153 216.418 18.034 124.660 -30.911 2.779 5.212 7.551 3.233 5.768 1.863 -0.099 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.3529546949 ALAMDA = 0.10E-03 Constants (value,error,change): R( 9, 4) = 2.72225 +- 0.01060 -0.006886 R(12, 1) = 2.91792 +- 0.01460 -0.002884 R(15, 9) = 2.91033 +- 0.00728 0.003092 R(18,12) = 2.72320 +- 0.02040 0.018393 R(21,15) = 2.76625 +- 0.01107 0.011310 R(24,21) = 2.79030 +- 0.03200 0.011583 A( 9, 4, 3) = 144.21052 +- 0.45517 -0.669202 A(12, 1, 2) = 133.70157 +- 0.14661 0.464345 A(15, 9, 4) = 92.33108 +- 0.14957 0.034961 A(18,12, 1) = 106.10357 +- 0.46130 -0.309202 A(21,15, 9) = 106.91184 +- 0.23035 0.304777 A(24,21,15) = 80.64976 +- 0.42827 -0.170880 D(24,21,15, 9) = -61.64206 +- 0.53090 0.366050 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 936.55212 B = 552.10502 C = 490.71389 I.a = 539.61653 I.b = 915.36753 I.c = 1029.88529 Isot.species 2: A = 919.24679 B = 546.47188 C = 486.80879 I.a = 549.77512 I.b = 924.80333 I.c = 1038.14685 Isot.species 3: A = 924.84263 B = 549.53689 C = 488.75486 I.a = 546.44865 I.b = 919.64528 I.c = 1034.01327 Isot.species 4: A = 916.96600 B = 546.38574 C = 489.59620 I.a = 551.14258 I.b = 924.94913 I.c = 1032.23638 Isot.species 5: A = 918.10679 B = 551.48549 C = 485.17440 I.a = 550.45776 I.b = 916.39584 I.c = 1041.64401 Isot.species 6: A = 933.28865 B = 542.22870 C = 482.92627 I.a = 541.50343 I.b = 932.04032 I.c = 1046.49310 Isot.species 7: A = 923.94339 B = 541.46817 C = 478.93046 I.a = 546.98049 I.b = 933.34944 I.c = 1055.22420 I.obs, I.obs-calc and derivatives: 539.63048 0.01395 ... -9.658 77.916 21.892 18.541 123.916 11.521 1.513 7.972 -2.127 0.981 1.155 2.836 -1.278 915.37534 0.00781 ... 138.722 6.234 211.818 72.308 22.106 1.805 -2.330 1.856 11.448 0.286 6.687 0.746 -2.453 1029.91659 0.03131 ... 69.836 105.107 208.765 18.815 118.655 -32.190 2.782 5.156 7.237 3.237 5.443 1.890 -0.060 549.57005 -0.20507 ... -9.977 78.199 20.790 19.290 125.779 10.819 1.536 8.426 -2.169 1.027 1.123 2.858 -1.231 924.75914 -0.04419 ... 141.193 9.105 210.258 79.139 23.812 2.792 -2.440 1.594 11.385 0.298 6.709 0.857 -2.447 1038.14909 0.00223 ... 65.117 112.553 206.618 22.233 116.540 -32.494 2.846 5.658 7.092 3.624 5.301 1.791 -0.012 546.35036 -0.09829 ... -12.183 79.135 23.162 17.900 128.155 12.948 1.543 7.977 -2.107 1.019 1.300 3.118 -1.393 919.54499 -0.10030 ... 136.770 6.223 214.072 71.986 21.557 1.617 -2.388 2.068 11.643 0.318 6.777 0.730 -2.659 1033.97576 -0.03751 ... 68.177 104.852 212.523 18.377 125.156 -34.964 2.810 4.983 7.296 3.208 5.707 2.182 -0.104 551.22722 0.08464 ... -6.106 77.024 24.030 19.382 125.586 11.689 1.496 7.996 -2.212 0.948 1.219 2.873 -1.315 924.94924 0.00011 ... 141.200 7.062 210.720 73.145 19.215 2.019 -2.381 2.233 11.411 0.337 6.576 0.643 -2.434 1032.12273 -0.11365 ... 72.972 103.102 210.146 18.270 122.491 -31.680 2.871 4.814 7.163 3.152 5.556 2.027 -0.094 550.40734 -0.05042 ... -11.113 83.580 21.276 19.078 124.598 11.620 1.586 8.208 -2.208 0.974 1.124 2.870 -1.257 916.32019 -0.07565 ... 138.151 3.342 213.655 72.180 23.820 1.189 -2.269 1.889 11.472 0.258 6.761 0.771 -2.472 1041.54559 -0.09843 ... 67.518 108.273 209.451 19.392 120.057 -32.732 2.914 5.495 7.182 3.218 5.447 1.913 -0.047 541.47289 -0.03055 ... -10.443 76.685 22.849 19.140 126.253 10.910 1.433 7.978 -2.025 0.942 1.246 2.863 -1.310 931.99449 -0.04583 ... 143.861 5.690 215.892 71.923 20.155 3.324 -2.283 1.975 11.599 0.293 6.541 0.724 -2.416 1046.48703 -0.00607 ... 75.147 102.362 214.295 17.330 119.425 -30.937 2.878 5.127 7.376 3.175 5.341 1.931 -0.019 546.86045 -0.12004 ... -8.066 82.445 19.415 19.106 125.344 13.037 1.601 7.986 -2.298 1.105 0.966 2.770 -1.263 933.37557 0.02613 ... 136.899 0.897 221.694 70.479 27.100 1.556 -2.396 1.979 11.898 0.161 7.203 0.775 -2.442 1055.16205 -0.06216 ... 69.584 104.274 216.319 17.612 125.263 -30.911 2.803 5.273 7.517 3.232 5.778 1.862 -0.041 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.1264323752 ALAMDA = 0.10E-04 Constants (value,error,change): R( 9, 4) = 2.72064 +- 0.01233 -0.001613 R(12, 1) = 2.92032 +- 0.01705 0.002398 R(15, 9) = 2.91567 +- 0.01277 0.005341 R(18,12) = 2.71658 +- 0.02275 -0.006617 R(21,15) = 2.77437 +- 0.01416 0.008118 R(24,21) = 2.78220 +- 0.02572 -0.008100 A( 9, 4, 3) = 143.17996 +- 0.58991 -1.030561 A(12, 1, 2) = 133.92769 +- 0.12426 0.226119 A(15, 9, 4) = 92.16713 +- 0.23878 -0.163955 A(18,12, 1) = 106.00407 +- 0.43077 -0.099505 A(21,15, 9) = 107.12394 +- 0.33578 0.212099 A(24,21,15) = 80.56509 +- 0.42378 -0.084673 D(24,21,15, 9) = -60.47363 +- 0.47219 1.168429 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 936.65757 B = 552.12383 C = 490.72672 I.a = 539.55578 I.b = 915.33635 I.c = 1029.85834 Isot.species 2: A = 919.42518 B = 546.49099 C = 486.81223 I.a = 549.66844 I.b = 924.77098 I.c = 1038.13952 Isot.species 3: A = 924.99499 B = 549.57471 C = 488.75458 I.a = 546.35864 I.b = 919.58200 I.c = 1034.01386 Isot.species 4: A = 916.92467 B = 546.38041 C = 489.62409 I.a = 551.16743 I.b = 924.95814 I.c = 1032.17758 Isot.species 5: A = 918.18334 B = 551.53458 C = 485.20657 I.a = 550.41187 I.b = 916.31428 I.c = 1041.57494 Isot.species 6: A = 933.40012 B = 542.24295 C = 482.94006 I.a = 541.43877 I.b = 932.01583 I.c = 1046.46321 Isot.species 7: A = 924.08327 B = 541.46499 C = 478.93520 I.a = 546.89769 I.b = 933.35492 I.c = 1055.21375 I.obs, I.obs-calc and derivatives: 539.63048 0.07470 ... -9.019 77.461 21.561 18.261 123.750 11.426 1.542 8.002 -2.175 0.969 1.147 2.830 -1.265 915.37534 0.03899 ... 136.545 6.947 212.099 72.296 22.071 1.494 -2.326 1.845 11.476 0.298 6.675 0.738 -2.443 1029.91659 0.05825 ... 66.676 105.419 209.420 18.809 118.876 -32.300 2.781 5.163 7.242 3.222 5.461 1.894 -0.063 549.57005 -0.09840 ... -9.329 77.713 20.482 18.986 125.625 10.720 1.565 8.455 -2.217 1.014 1.116 2.853 -1.219 924.75914 -0.01184 ... 139.073 9.871 210.512 79.134 23.724 2.496 -2.436 1.585 11.414 0.312 6.696 0.847 -2.437 1038.14909 0.00957 ... 61.952 112.858 207.277 22.214 116.804 -32.606 2.843 5.665 7.097 3.607 5.320 1.797 -0.015 546.35036 -0.00828 ... -11.551 78.686 22.807 17.621 127.979 12.845 1.572 8.007 -2.157 1.007 1.292 3.112 -1.380 919.54499 -0.03702 ... 134.555 6.911 214.366 71.968 21.551 1.268 -2.385 2.056 11.671 0.328 6.765 0.722 -2.648 1033.97576 -0.03810 ... 65.002 105.170 213.177 18.374 125.361 -35.079 2.809 4.991 7.300 3.195 5.726 2.186 -0.107 551.22722 0.05980 ... -5.353 76.574 23.639 19.089 125.388 11.612 1.526 8.026 -2.262 0.937 1.209 2.867 -1.302 924.94924 -0.00890 ... 138.973 7.770 211.051 73.134 19.213 1.679 -2.380 2.225 11.441 0.348 6.565 0.634 -2.424 1032.12273 -0.05485 ... 69.765 103.454 210.877 18.303 122.715 -31.799 2.869 4.816 7.169 3.139 5.577 2.031 -0.098 550.40734 -0.00453 ... -10.510 83.082 20.963 18.792 124.462 11.515 1.615 8.240 -2.257 0.962 1.117 2.865 -1.244 916.32019 0.00591 ... 135.990 4.111 213.900 72.168 23.766 0.896 -2.267 1.874 11.499 0.270 6.748 0.763 -2.461 1041.54559 -0.02936 ... 64.317 108.607 210.080 19.383 120.268 -32.838 2.912 5.503 7.185 3.204 5.464 1.917 -0.049 541.47289 0.03412 ... -9.802 76.229 22.515 18.866 126.085 10.818 1.461 8.007 -2.074 0.931 1.237 2.857 -1.298 931.99449 -0.02133 ... 141.623 6.398 216.194 71.907 20.124 3.012 -2.280 1.965 11.630 0.304 6.529 0.716 -2.406 1046.48703 0.02382 ... 71.929 102.672 214.967 17.327 119.635 -31.046 2.878 5.133 7.383 3.162 5.360 1.934 -0.022 546.86045 -0.03724 ... -7.425 82.010 19.079 18.823 125.158 12.942 1.629 8.017 -2.344 1.092 0.958 2.764 -1.251 933.37557 0.02064 ... 134.651 1.572 222.002 70.475 27.099 1.247 -2.391 1.965 11.925 0.172 7.191 0.767 -2.432 1055.16205 -0.05170 ... 66.358 104.573 216.974 17.601 125.469 -31.020 2.803 5.282 7.522 3.218 5.795 1.865 -0.043 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0375508578 ALAMDA = 0.10E-05 Constants (value,error,change): R( 9, 4) = 2.71953 +- 0.01017 -0.001115 R(12, 1) = 2.93099 +- 0.01156 0.010673 R(15, 9) = 2.94760 +- 0.01638 0.031929 R(18,12) = 2.70143 +- 0.01619 -0.015155 R(21,15) = 2.76800 +- 0.01103 -0.006370 R(24,21) = 2.77828 +- 0.01552 -0.003917 A( 9, 4, 3) = 142.32230 +- 0.44821 -0.857657 A(12, 1, 2) = 133.90377 +- 0.07876 -0.023916 A(15, 9, 4) = 91.56959 +- 0.26001 -0.597541 A(18,12, 1) = 106.02478 +- 0.26545 0.020715 A(21,15, 9) = 107.11475 +- 0.31019 -0.009193 A(24,21,15) = 80.56316 +- 0.26487 -0.001925 D(24,21,15, 9) = -60.26146 +- 0.28862 0.212176 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 936.65251 B = 552.11694 C = 490.72170 I.a = 539.55870 I.b = 915.34777 I.c = 1029.86889 Isot.species 2: A = 919.51123 B = 546.47889 C = 486.79117 I.a = 549.61701 I.b = 924.79146 I.c = 1038.18441 Isot.species 3: A = 925.02272 B = 549.56200 C = 488.73808 I.a = 546.34227 I.b = 919.60326 I.c = 1034.04876 Isot.species 4: A = 916.81948 B = 546.37383 C = 489.62492 I.a = 551.23066 I.b = 924.96928 I.c = 1032.17583 Isot.species 5: A = 918.16650 B = 551.52689 C = 485.19969 I.a = 550.42197 I.b = 916.32705 I.c = 1041.58971 Isot.species 6: A = 933.39816 B = 542.22465 C = 482.92010 I.a = 541.43990 I.b = 932.04728 I.c = 1046.50647 Isot.species 7: A = 924.11501 B = 541.44357 C = 478.92737 I.a = 546.87891 I.b = 933.39184 I.c = 1055.23101 I.obs, I.obs-calc and derivatives: 539.63048 0.07179 ... -8.440 77.460 21.201 17.882 123.404 11.592 1.579 7.999 -2.224 0.970 1.139 2.819 -1.268 915.37534 0.02757 ... 134.169 6.984 212.730 72.301 21.693 1.363 -2.341 1.850 11.501 0.303 6.665 0.723 -2.447 1029.91659 0.04770 ... 63.809 105.789 210.350 19.163 118.986 -32.541 2.751 5.148 7.245 3.229 5.494 1.892 -0.086 549.57005 -0.04696 ... -8.770 77.700 20.146 18.566 125.306 10.879 1.603 8.451 -2.266 1.016 1.109 2.842 -1.222 924.75914 -0.03233 ... 136.769 9.933 211.105 79.156 23.272 2.375 -2.451 1.592 11.440 0.319 6.684 0.832 -2.442 1038.14909 -0.03533 ... 59.063 113.222 208.218 22.589 116.977 -32.849 2.812 5.647 7.098 3.613 5.354 1.797 -0.038 546.35036 0.00810 ... -10.965 78.696 22.419 17.242 127.600 13.031 1.609 8.004 -2.208 1.009 1.282 3.099 -1.382 919.54499 -0.05828 ... 132.131 6.925 215.034 71.963 21.205 1.113 -2.400 2.062 11.696 0.333 6.756 0.707 -2.653 1033.97576 -0.07300 ... 62.130 105.548 214.118 18.734 125.435 -35.337 2.779 4.976 7.303 3.201 5.760 2.184 -0.133 551.22722 -0.00344 ... -4.662 76.569 23.210 18.690 125.002 11.801 1.566 8.024 -2.312 0.939 1.199 2.855 -1.304 924.94924 -0.02004 ... 136.515 7.798 211.735 73.136 18.877 1.517 -2.396 2.233 11.468 0.354 6.556 0.620 -2.429 1032.12273 -0.05310 ... 66.869 103.860 211.881 18.697 122.819 -32.048 2.837 4.797 7.172 3.145 5.613 2.030 -0.123 550.40734 -0.01463 ... -9.934 83.089 20.602 18.412 124.114 11.681 1.652 8.238 -2.306 0.964 1.109 2.853 -1.247 916.32019 -0.00686 ... 133.601 4.149 214.535 72.174 23.395 0.768 -2.281 1.879 11.523 0.275 6.739 0.749 -2.466 1041.54559 -0.04413 ... 61.417 108.993 211.007 19.738 120.379 -33.080 2.882 5.488 7.187 3.210 5.497 1.915 -0.073 541.47289 0.03299 ... -9.227 76.218 22.159 18.483 125.743 10.988 1.498 8.004 -2.123 0.932 1.229 2.846 -1.301 931.99449 -0.05279 ... 139.195 6.437 216.857 71.905 19.740 2.879 -2.294 1.970 11.658 0.310 6.519 0.701 -2.410 1046.48703 -0.01944 ... 69.008 103.049 215.924 17.681 119.742 -31.291 2.847 5.117 7.389 3.168 5.392 1.933 -0.045 546.86045 -0.01846 ... -6.835 82.013 18.723 18.456 124.792 13.103 1.664 8.015 -2.390 1.094 0.950 2.753 -1.253 933.37557 -0.01627 ... 132.192 1.604 222.656 70.475 26.759 1.122 -2.405 1.967 11.946 0.177 7.182 0.755 -2.437 1055.16205 -0.06897 ... 63.426 104.949 217.883 17.945 125.541 -31.263 2.772 5.269 7.524 3.225 5.827 1.863 -0.066 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0365326843 ALAMDA = 0.10E-06 Constants (value,error,change): R( 9, 4) = 2.70935 +- 0.01191 -0.010177 R(12, 1) = 2.93395 +- 0.01193 0.002955 R(15, 9) = 2.98228 +- 0.02275 0.034674 R(18,12) = 2.70335 +- 0.01701 0.001926 R(21,15) = 2.76323 +- 0.01182 -0.004766 R(24,21) = 2.77545 +- 0.01559 -0.002833 A( 9, 4, 3) = 141.89478 +- 0.49522 -0.427518 A(12, 1, 2) = 133.84720 +- 0.08395 -0.056571 A(15, 9, 4) = 91.08092 +- 0.33403 -0.488665 A(18,12, 1) = 105.95131 +- 0.27078 -0.073475 A(21,15, 9) = 106.91236 +- 0.35529 -0.202391 A(24,21,15) = 80.49947 +- 0.26921 -0.063689 D(24,21,15, 9) = -60.30714 +- 0.29161 -0.045677 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 936.64517 B = 552.13122 C = 490.73904 I.a = 539.56293 I.b = 915.32410 I.c = 1029.83248 Isot.species 2: A = 919.51584 B = 546.49096 C = 486.80604 I.a = 549.61425 I.b = 924.77104 I.c = 1038.15270 Isot.species 3: A = 925.02053 B = 549.57545 C = 488.75403 I.a = 546.34356 I.b = 919.58075 I.c = 1034.01502 Isot.species 4: A = 916.80045 B = 546.38823 C = 489.64299 I.a = 551.24211 I.b = 924.94491 I.c = 1032.13775 Isot.species 5: A = 918.15855 B = 551.54059 C = 485.21620 I.a = 550.42673 I.b = 916.30429 I.c = 1041.55429 Isot.species 6: A = 933.38963 B = 542.23670 C = 482.93444 I.a = 541.44485 I.b = 932.02657 I.c = 1046.47540 Isot.species 7: A = 924.11186 B = 541.45575 C = 478.94360 I.a = 546.88077 I.b = 933.37085 I.c = 1055.19526 I.obs, I.obs-calc and derivatives: 539.63048 0.06756 ... -8.353 77.461 21.136 17.836 123.355 11.615 1.583 7.998 -2.230 0.971 1.138 2.817 -1.268 915.37534 0.05125 ... 133.824 6.979 212.817 72.310 21.632 1.351 -2.343 1.851 11.504 0.304 6.664 0.721 -2.448 1029.91659 0.08411 ... 63.399 105.838 210.470 19.218 118.997 -32.571 2.746 5.145 7.244 3.230 5.499 1.892 -0.090 549.57005 -0.04420 ... -8.686 77.699 20.083 18.516 125.261 10.901 1.608 8.450 -2.273 1.016 1.108 2.840 -1.222 924.75914 -0.01190 ... 136.435 9.932 211.185 79.168 23.201 2.365 -2.453 1.593 11.442 0.319 6.683 0.829 -2.442 1038.14909 -0.00361 ... 58.651 113.271 208.340 22.648 116.997 -32.880 2.807 5.644 7.097 3.615 5.359 1.797 -0.042 546.35036 0.00680 ... -10.877 78.698 22.350 17.197 127.547 13.056 1.613 8.003 -2.215 1.010 1.281 3.097 -1.383 919.54499 -0.03577 ... 131.779 6.918 215.126 71.970 21.148 1.099 -2.402 2.062 11.698 0.334 6.755 0.705 -2.654 1033.97576 -0.03926 ... 61.721 105.598 214.239 18.791 125.442 -35.368 2.774 4.973 7.302 3.203 5.765 2.183 -0.137 551.22722 -0.01488 ... -4.560 76.569 23.135 18.642 124.948 11.827 1.570 8.022 -2.318 0.939 1.198 2.854 -1.305 924.94924 0.00433 ... 136.158 7.793 211.830 73.144 18.823 1.502 -2.399 2.235 11.471 0.354 6.556 0.618 -2.429 1032.12273 -0.01501 ... 66.456 103.914 212.011 18.759 122.830 -32.079 2.832 4.794 7.171 3.147 5.618 2.030 -0.127 550.40734 -0.01939 ... -9.848 83.092 20.537 18.367 124.064 11.704 1.656 8.237 -2.312 0.964 1.108 2.852 -1.248 916.32019 0.01590 ... 133.254 4.144 214.622 72.183 23.336 0.756 -2.283 1.879 11.525 0.276 6.738 0.747 -2.467 1041.54559 -0.00870 ... 61.003 109.044 211.127 19.793 120.391 -33.110 2.877 5.486 7.186 3.211 5.502 1.915 -0.076 541.47289 0.02804 ... -9.141 76.217 22.095 18.437 125.695 11.011 1.502 8.003 -2.129 0.932 1.228 2.845 -1.301 931.99449 -0.03207 ... 138.843 6.434 216.948 71.912 19.678 2.867 -2.297 1.971 11.660 0.310 6.518 0.699 -2.411 1046.48703 0.01163 ... 68.592 103.099 216.049 17.736 119.754 -31.322 2.843 5.114 7.389 3.170 5.398 1.933 -0.049 546.86045 -0.02032 ... -6.747 82.014 18.659 18.412 124.740 13.126 1.668 8.014 -2.396 1.094 0.949 2.751 -1.254 933.37557 0.00472 ... 131.835 1.599 222.745 70.483 26.704 1.111 -2.407 1.967 11.947 0.177 7.182 0.753 -2.438 1055.16205 -0.03321 ... 63.007 104.999 217.999 17.999 125.547 -31.293 2.768 5.267 7.523 3.226 5.832 1.862 -0.069 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0238977744 ALAMDA = 0.10E-07 Constants (value,error,change): R( 9, 4) = 2.70767 +- 0.01012 -0.001681 R(12, 1) = 2.93413 +- 0.00964 0.000179 R(15, 9) = 2.98704 +- 0.01997 0.004767 R(18,12) = 2.70413 +- 0.01387 0.000781 R(21,15) = 2.76293 +- 0.00968 -0.000305 R(24,21) = 2.77521 +- 0.01252 -0.000233 A( 9, 4, 3) = 141.83778 +- 0.41362 -0.057007 A(12, 1, 2) = 133.83848 +- 0.06965 -0.008719 A(15, 9, 4) = 91.01756 +- 0.28770 -0.063368 A(18,12, 1) = 105.93718 +- 0.22071 -0.014131 A(21,15, 9) = 106.87388 +- 0.29732 -0.038479 A(24,21,15) = 80.48860 +- 0.21978 -0.010873 D(24,21,15, 9) = -60.31390 +- 0.23554 -0.006770 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 936.64491 B = 552.13156 C = 490.73942 I.a = 539.56308 I.b = 915.32353 I.c = 1029.83169 Isot.species 2: A = 919.51578 B = 546.49123 C = 486.80638 I.a = 549.61428 I.b = 924.77057 I.c = 1038.15199 Isot.species 3: A = 925.02034 B = 549.57579 C = 488.75438 I.a = 546.34367 I.b = 919.58018 I.c = 1034.01427 Isot.species 4: A = 916.80001 B = 546.38858 C = 489.64337 I.a = 551.24237 I.b = 924.94431 I.c = 1032.13695 Isot.species 5: A = 918.15830 B = 551.54091 C = 485.21655 I.a = 550.42688 I.b = 916.30376 I.c = 1041.55353 Isot.species 6: A = 933.38934 B = 542.23699 C = 482.93475 I.a = 541.44502 I.b = 932.02606 I.c = 1046.47473 Isot.species 7: A = 924.11167 B = 541.45604 C = 478.94394 I.a = 546.88089 I.b = 933.37034 I.c = 1055.19450 I.obs, I.obs-calc and derivatives: 539.63048 0.06741 ... -8.352 77.461 21.135 17.836 123.354 11.616 1.583 7.998 -2.230 0.971 1.138 2.817 -1.268 915.37534 0.05181 ... 133.818 6.979 212.818 72.310 21.631 1.351 -2.343 1.851 11.504 0.304 6.664 0.721 -2.448 1029.91659 0.08490 ... 63.392 105.839 210.472 19.220 118.998 -32.571 2.746 5.145 7.244 3.230 5.499 1.892 -0.090 549.57005 -0.04424 ... -8.684 77.699 20.082 18.515 125.261 10.902 1.608 8.450 -2.273 1.016 1.108 2.840 -1.222 924.75914 -0.01143 ... 136.429 9.932 211.187 79.169 23.200 2.365 -2.453 1.593 11.442 0.319 6.683 0.829 -2.442 1038.14909 -0.00291 ... 58.644 113.272 208.341 22.649 116.998 -32.880 2.807 5.644 7.097 3.615 5.359 1.797 -0.042 546.35036 0.00669 ... -10.876 78.699 22.348 17.197 127.546 13.057 1.613 8.003 -2.215 1.010 1.281 3.097 -1.383 919.54499 -0.03520 ... 131.773 6.917 215.127 71.971 21.147 1.099 -2.402 2.062 11.698 0.334 6.755 0.705 -2.654 1033.97576 -0.03851 ... 61.714 105.599 214.241 18.792 125.442 -35.369 2.774 4.973 7.302 3.203 5.765 2.183 -0.137 551.22722 -0.01514 ... -4.558 76.569 23.134 18.641 124.947 11.827 1.570 8.022 -2.318 0.939 1.198 2.854 -1.305 924.94924 0.00493 ... 136.151 7.793 211.831 73.144 18.821 1.501 -2.399 2.235 11.471 0.354 6.556 0.618 -2.429 1032.12273 -0.01421 ... 66.449 103.915 212.013 18.760 122.830 -32.079 2.832 4.794 7.171 3.147 5.619 2.030 -0.127 550.40734 -0.01954 ... -9.846 83.092 20.536 18.367 124.063 11.704 1.656 8.237 -2.312 0.964 1.108 2.852 -1.248 916.32019 0.01643 ... 133.248 4.144 214.623 72.183 23.335 0.756 -2.283 1.879 11.525 0.276 6.738 0.747 -2.467 1041.54559 -0.00794 ... 60.996 109.045 211.129 19.794 120.392 -33.110 2.877 5.486 7.186 3.212 5.502 1.915 -0.076 541.47289 0.02787 ... -9.140 76.217 22.094 18.436 125.695 11.012 1.502 8.003 -2.129 0.932 1.228 2.845 -1.301 931.99449 -0.03157 ... 138.837 6.434 216.949 71.913 19.677 2.867 -2.297 1.971 11.660 0.310 6.518 0.699 -2.411 1046.48703 0.01230 ... 68.584 103.100 216.051 17.738 119.755 -31.322 2.843 5.114 7.389 3.170 5.398 1.933 -0.049 546.86045 -0.02043 ... -6.745 82.014 18.658 18.412 124.739 13.126 1.668 8.014 -2.396 1.094 0.949 2.751 -1.254 933.37557 0.00522 ... 131.828 1.599 222.746 70.483 26.703 1.111 -2.407 1.967 11.947 0.177 7.182 0.753 -2.438 1055.16205 -0.03245 ... 63.000 105.000 218.001 18.000 125.548 -31.293 2.768 5.267 7.522 3.226 5.832 1.862 -0.069 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0238916570 ALAMDA = 0.10E-08 Constants (value,error,change): R( 9, 4) = 2.70764 +- 0.01018 -0.000033 R(12, 1) = 2.93413 +- 0.00964 -0.000002 R(15, 9) = 2.98712 +- 0.02017 0.000081 R(18,12) = 2.70416 +- 0.01388 0.000024 R(21,15) = 2.76292 +- 0.00970 -0.000002 R(24,21) = 2.77522 +- 0.01251 0.000004 A( 9, 4, 3) = 141.83697 +- 0.41534 -0.000807 A(12, 1, 2) = 133.83831 +- 0.06988 -0.000169 A(15, 9, 4) = 91.01654 +- 0.29003 -0.001017 A(18,12, 1) = 105.93692 +- 0.22089 -0.000262 A(21,15, 9) = 106.87315 +- 0.29855 -0.000723 A(24,21,15) = 80.48843 +- 0.22001 -0.000167 D(24,21,15, 9) = -60.31393 +- 0.23542 -0.000029 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 936.64491 B = 552.13156 C = 490.73942 I.a = 539.56308 I.b = 915.32353 I.c = 1029.83169 Isot.species 2: A = 919.51579 B = 546.49123 C = 486.80638 I.a = 549.61428 I.b = 924.77057 I.c = 1038.15199 Isot.species 3: A = 925.02034 B = 549.57579 C = 488.75438 I.a = 546.34367 I.b = 919.58018 I.c = 1034.01427 Isot.species 4: A = 916.80001 B = 546.38858 C = 489.64337 I.a = 551.24237 I.b = 924.94431 I.c = 1032.13695 Isot.species 5: A = 918.15830 B = 551.54091 C = 485.21655 I.a = 550.42688 I.b = 916.30376 I.c = 1041.55353 Isot.species 6: A = 933.38934 B = 542.23699 C = 482.93475 I.a = 541.44502 I.b = 932.02606 I.c = 1046.47473 Isot.species 7: A = 924.11167 B = 541.45604 C = 478.94394 I.a = 546.88089 I.b = 933.37034 I.c = 1055.19450 I.obs, I.obs-calc and derivatives: 539.63048 0.06741 ... -8.352 77.461 21.135 17.836 123.354 11.616 1.583 7.998 -2.230 0.971 1.138 2.817 -1.268 915.37534 0.05181 ... 133.818 6.979 212.818 72.310 21.631 1.351 -2.343 1.851 11.504 0.304 6.664 0.721 -2.448 1029.91659 0.08490 ... 63.392 105.839 210.472 19.220 118.998 -32.571 2.746 5.145 7.244 3.230 5.499 1.892 -0.090 549.57005 -0.04424 ... -8.684 77.699 20.082 18.515 125.261 10.902 1.608 8.450 -2.273 1.016 1.108 2.840 -1.222 924.75914 -0.01143 ... 136.429 9.932 211.187 79.169 23.200 2.365 -2.453 1.593 11.442 0.319 6.683 0.829 -2.442 1038.14909 -0.00291 ... 58.644 113.272 208.342 22.649 116.998 -32.880 2.807 5.644 7.097 3.615 5.359 1.797 -0.042 546.35036 0.00669 ... -10.876 78.699 22.348 17.197 127.546 13.057 1.613 8.003 -2.215 1.010 1.281 3.097 -1.383 919.54499 -0.03520 ... 131.773 6.917 215.127 71.971 21.147 1.099 -2.402 2.062 11.698 0.334 6.755 0.705 -2.654 1033.97576 -0.03851 ... 61.714 105.599 214.241 18.792 125.442 -35.369 2.774 4.973 7.302 3.203 5.765 2.183 -0.137 551.22722 -0.01514 ... -4.558 76.569 23.134 18.641 124.947 11.827 1.570 8.022 -2.318 0.939 1.198 2.854 -1.305 924.94924 0.00493 ... 136.151 7.793 211.831 73.144 18.821 1.501 -2.399 2.235 11.471 0.354 6.556 0.618 -2.429 1032.12273 -0.01421 ... 66.449 103.915 212.013 18.760 122.830 -32.079 2.832 4.794 7.171 3.147 5.619 2.030 -0.127 550.40734 -0.01954 ... -9.846 83.092 20.536 18.367 124.063 11.704 1.656 8.237 -2.312 0.964 1.108 2.852 -1.248 916.32019 0.01643 ... 133.248 4.144 214.623 72.183 23.335 0.756 -2.283 1.879 11.525 0.276 6.738 0.747 -2.467 1041.54559 -0.00794 ... 60.996 109.045 211.129 19.794 120.392 -33.110 2.877 5.486 7.186 3.212 5.502 1.915 -0.076 541.47289 0.02787 ... -9.140 76.217 22.094 18.436 125.695 11.012 1.502 8.003 -2.129 0.932 1.228 2.845 -1.301 931.99449 -0.03157 ... 138.837 6.434 216.949 71.913 19.677 2.867 -2.297 1.971 11.660 0.310 6.518 0.699 -2.411 1046.48703 0.01230 ... 68.584 103.100 216.051 17.738 119.755 -31.322 2.843 5.114 7.389 3.170 5.398 1.933 -0.049 546.86045 -0.02043 ... -6.745 82.014 18.658 18.412 124.739 13.126 1.668 8.014 -2.396 1.094 0.949 2.751 -1.254 933.37557 0.00522 ... 131.828 1.599 222.746 70.483 26.703 1.111 -2.407 1.967 11.947 0.177 7.182 0.753 -2.438 1055.16205 -0.03245 ... 63.000 105.000 218.001 18.000 125.548 -31.293 2.768 5.267 7.522 3.226 5.832 1.862 -0.069 ______________________________________________________________________________ fit after: 7 iterations, ALAMDA= 0.10E-09 FINAL RESULTS OF LEAST SQUARES FIT: R( 9, 4) = 2.707636 +- 0.010184 2.7291406 R(12, 1) = 2.934126 +- 0.009636 2.9208066 R(15, 9) = 2.987124 +- 0.020183 2.9072400 R(18,12) = 2.704159 +- 0.013881 2.7048066 R(21,15) = 2.762924 +- 0.009697 2.7549382 R(24,21) = 2.775217 +- 0.012505 2.7787134 A( 9, 4, 3) = 141.836969 +- 0.415455 144.8797218 A(12, 1, 2) = 133.838312 +- 0.069897 133.2372256 A(15, 9, 4) = 91.016536 +- 0.290202 92.2961238 A(18,12, 1) = 105.936913 +- 0.220908 106.4127758 A(21,15, 9) = 106.873148 +- 0.298639 106.6070633 A(24,21,15) = 80.488429 +- 0.220028 80.8206378 D( 9, 4, 3, 2) = [ -69.579398 ] FIXED -69.5793977 D(12, 1, 2, 3) = [ 7.016945 ] FIXED 7.0169451 D(15, 9, 4, 3) = [ 170.276777 ] FIXED 170.2767767 D(18,12, 1, 2) = [ -75.516891 ] FIXED -75.5168910 D(21,15, 9, 4) = [ 30.942636 ] FIXED 30.9426365 D(24,21,15, 9) = -60.313935 +- 0.235426 -62.0081133 A( 8, 4, 3) = [ 108.795310 ] FIXED A(10, 9, 4) = [ 13.447530 ] FIXED Chi-squared = 0.0238916569 = Sum( (Iobs-calc)**2 ) Deviation of fit = 0.054648 uA^2 = Sqrt(Chisq/Ndegf), Ndegf= 8 Note that the fit is to moments of inertia but it also corresponds to: Deviation of fit = 0.059884 MHz = Sqrt( Sum( (Bo-c)**2 )/Ndegf ) Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 539.63048 539.56308 0.06741 936.52791 936.64491 -0.11700 1 b 915.37534 915.32353 0.05181 552.10031 552.13156 -0.03125 1 c 1029.91659 1029.83169 0.08490 490.69897 490.73942 -0.04045 2 a 549.57005 549.61428 -0.04424 919.58980 919.51579 0.07401 2 b 924.75914 924.77057 -0.01143 546.49799 546.49123 0.00676 2 c 1038.14909 1038.15199 -0.00291 486.80774 486.80638 0.00136 3 a 546.35036 546.34367 0.00669 925.00901 925.02034 -0.01133 3 b 919.54499 919.58018 -0.03520 549.59683 549.57579 0.02104 3 c 1033.97576 1034.01427 -0.03851 488.77259 488.75438 0.01821 4 a 551.22722 551.24237 -0.01514 916.82520 916.80001 0.02519 4 b 924.94924 924.94431 0.00493 546.38567 546.38858 -0.00291 4 c 1032.12273 1032.13695 -0.01421 489.65011 489.64337 0.00674 5 a 550.40734 550.42688 -0.01954 918.19090 918.15830 0.03260 5 b 916.32019 916.30376 0.01643 551.53102 551.54091 -0.00989 5 c 1041.54559 1041.55353 -0.00794 485.22025 485.21655 0.00370 6 a 541.47289 541.44502 0.02787 933.34130 933.38934 -0.04804 6 b 931.99449 932.02606 -0.03157 542.25536 542.23699 0.01837 6 c 1046.48703 1046.47473 0.01230 482.92907 482.93475 -0.00568 7 a 546.86045 546.88089 -0.02043 924.14620 924.11167 0.03453 7 b 933.37557 933.37034 0.00522 541.45301 541.45604 -0.00303 7 c 1055.16205 1055.19450 -0.03245 478.95867 478.94394 0.01473 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 9, 4) 1.000 2: R(12, 1) 0.133 1.000 3: R(15, 9) -0.746 0.085 1.000 4: R(18,12) -0.598 -0.639 0.240 1.000 5: R(21,15) -0.113 -0.090 -0.116 0.084 1.000 6: R(24,21) 0.014 -0.028 -0.142 -0.029 -0.380 1.000 7: A( 9, 4, 3) 0.175 -0.548 -0.543 0.510 -0.204 0.303 1.000 8: A(12, 1, 2) 0.547 -0.186 -0.539 -0.215 -0.358 0.012 0.299 1.000 9: A(15, 9, 4) 0.366 -0.120 -0.852 -0.047 0.409 0.100 0.468 0.350 10: A(18,12, 1) 0.383 -0.441 -0.278 -0.235 -0.027 0.247 0.022 0.182 11: A(21,15, 9) 0.707 0.032 -0.586 -0.299 -0.581 0.384 0.447 0.524 12: A(24,21,15) 0.230 0.026 -0.217 -0.293 -0.478 0.268 -0.035 0.454 13: D(24,21,15, 9) 0.225 0.168 -0.167 -0.236 -0.147 0.311 -0.250 0.450 9 10 11 12 13 9: A(15, 9, 4) 1.000 10: A(18,12, 1) 0.076 1.000 11: A(21,15, 9) 0.122 0.307 1.000 12: A(24,21,15) 0.182 0.268 0.234 1.000 13: D(24,21,15, 9) 0.130 0.064 0.204 0.585 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -2.875680 -0.457822 -0.648749 15.9949150 2 -3.108198 0.688059 -0.276593 12.0000000 3 -2.148406 1.564525 0.491726 12.0000000 4 -0.904373 0.962158 0.749290 15.9949150 5 -4.089673 1.152186 -0.499438 1.0078250 6 -2.035540 2.506984 -0.067056 1.0078250 7 -2.622580 1.819609 1.449693 1.0078250 8 -0.318096 1.070141 -0.060854 1.0078250 9 0.246431 -1.005280 2.210841 15.9949150 10 -0.231601 -0.202234 1.884891 1.0078250 11 0.149962 -1.022471 3.178029 1.0078250 12 -0.671319 -2.337666 -0.183910 15.9949150 13 -1.414322 -1.712652 -0.321755 1.0078250 14 -0.362245 -2.155209 0.727827 1.0078250 15 2.812117 -0.689400 0.714049 15.9949150 16 2.075026 -0.826606 1.346198 1.0078250 17 2.492275 -1.092634 -0.121517 1.0078250 18 1.379440 -1.471397 -1.718981 15.9949150 19 0.607222 -1.894088 -1.246842 1.0078250 20 1.604885 -2.053138 -2.464662 1.0078250 21 2.988962 1.967656 -0.022513 15.9949150 22 3.061559 1.047617 0.341664 1.0078250 23 3.883552 2.229541 -0.293878 1.0078250 24 0.641937 1.282966 -1.335717 15.9949150 25 1.489685 1.681044 -1.022160 1.0078250 26 0.886786 0.385269 -1.651129 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC MASS 1 -2.87568 0.00234 -0.45782 0.00784 -0.64875 0.00765 15.994915 2 -3.10820 0.00479 0.68806 0.00826 -0.27659 0.00698 12.000000 3 -2.14841 0.00596 1.56452 0.00344 0.49173 0.00571 12.000000 4 -0.90437 0.00264 0.96216 0.00492 0.74929 0.00620 15.994915 5 -4.08967 0.00774 1.15219 0.01320 -0.49944 0.01007 1.007825 6 -2.03554 0.01237 2.50698 0.00319 -0.06706 0.00805 1.007825 7 -2.62258 0.00438 1.81961 0.00574 1.44969 0.00639 1.007825 8 -0.31810 0.00568 1.07014 0.00571 -0.06085 0.00830 1.007825 9 0.24643 0.02148 -1.00528 0.00884 2.21084 0.00413 15.994915 10 -0.23160 0.01550 -0.20223 0.00775 1.88489 0.00281 1.007825 11 0.14996 0.02706 -1.02247 0.01203 3.17803 0.00392 1.007825 12 -0.67132 0.01570 -2.33767 0.00430 -0.18391 0.00505 15.994915 13 -1.41432 0.01272 -1.71265 0.00608 -0.32175 0.00489 1.007825 14 -0.36224 0.01762 -2.15521 0.00493 0.72783 0.00472 1.007825 15 2.81212 0.00393 -0.68940 0.00866 0.71405 0.00576 15.994915 16 2.07503 0.00481 -0.82661 0.00684 1.34620 0.00569 1.007825 17 2.49227 0.00430 -1.09263 0.00849 -0.12152 0.00688 1.007825 18 1.37944 0.00861 -1.47140 0.00637 -1.71898 0.00571 15.994915 19 0.60722 0.00744 -1.89409 0.00452 -1.24684 0.00489 1.007825 20 1.60489 0.01029 -2.05314 0.00838 -2.46466 0.00616 1.007825 21 2.98896 0.00394 1.96766 0.00476 -0.02251 0.00987 15.994915 22 3.06156 0.00291 1.04762 0.00519 0.34166 0.00638 1.007825 23 3.88355 0.00452 2.22954 0.00574 -0.29388 0.01267 1.007825 24 0.64194 0.01485 1.28297 0.00768 -1.33572 0.00664 15.994915 25 1.48968 0.01305 1.68104 0.00447 -1.02216 0.00728 1.007825 26 0.88679 0.01835 0.38527 0.00756 -1.65113 0.00732 1.007825 | | | NOTES: 1/ only the uncertainties for those coordinates which are completely defined by the fitted internals should be trusted 2/ the uncertainties are somewhat limited by the linear approximation coord=(d coord/d parameter)*parameter used for evaluation 3/ only the effect of the internals R, A, and D is propagated ______________________________________________________________________________