____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ CAMPHOR, standard bond type declaration starting at the oxygen ______________________________________________________________________________ ! ! CH bonds from [MP2+(1/4)(MP2-HF)]/6-31G** rounded to nearest 0.001A ! NUMBER OF ATOMS = 27 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 1.225510 0.000000 0.000000 12.0000000 3 2 1 0 1.527410 126.634000 0.000000 12.0000000 4 2 1 3 1.535990 126.648000 -179.703000 12.0000000 5 3 2 1 1.513010 113.903000 16.919000 12.0000000 6 4 2 5 1.537890 101.432000 -13.656000 12.0000000 7 3 2 1 1.557260 100.279000 145.912000 12.0000000 8 3 2 4 1.555860 103.308000 70.849000 12.0000000 9 6 4 2 1.542350 106.544000 -72.288000 12.0000000 10 7 3 5 1.529750 114.152000 -63.350000 12.0000000 11 7 3 5 1.532870 112.976000 60.464000 12.0000000 12 5 3 7 1.091000 109.923000 -175.885000 1.0078250 13 5 3 7 1.092000 111.058000 -57.139000 1.0078250 14 5 3 7 1.091000 111.020000 63.929000 1.0078250 15 6 7 3 1.094000 114.822000 179.918000 1.0078250 16 4 2 1 1.093000 109.684000 -60.094000 1.0078250 17 4 2 1 1.093000 110.784000 58.298000 1.0078250 18 9 8 3 1.092000 111.577000 -117.360000 1.0078250 19 9 8 3 1.092000 112.432000 122.331000 1.0078250 20 8 9 6 1.093000 112.976000 -118.360000 1.0078250 21 8 9 6 1.093000 111.963000 120.812000 1.0078250 22 10 7 3 1.093000 109.716000 -172.169000 1.0078250 23 10 7 3 1.092000 110.291000 69.501000 1.0078250 24 10 7 3 1.089000 113.430000 -51.530000 1.0078250 25 11 7 3 1.092000 110.113000 -73.539000 1.0078250 26 11 7 3 1.091000 110.221000 167.908000 1.0078250 27 11 7 3 1.091000 113.378000 46.667000 1.0078250 ! ! Parameters in order of tabulation ! TOTAL NUMBER OF PARAMETERS: 26 Parameters to be fitted: ------------------------ R( 3, 2) = 1.537630 R( 8, 3) = 1.556036 R( 7, 3) = 1.542935 R( 5, 3) = 1.522209 R( 4, 2) = 1.529923 R( 2, 1) = 1.211849 R( 6, 4) = 1.545282 R( 9, 6) = 1.547093 R(11, 7) = 1.541816 R(10, 7) = 1.533786 A( 8, 3, 2) = 102.621310 A( 7, 3, 2) = 100.567276 A( 5, 3, 2) = 113.561682 A( 3, 2, 1) = 126.803000 , and at 1 more atom(s): 4 A( 6, 4, 2) = 101.590772 A( 9, 6, 4) = 106.472476 A(11, 7, 3) = 113.187428 A(10, 7, 3) = 114.085431 D( 5, 3, 2, 1) = 16.284149 D( 6, 4, 2, 5) = -13.417606 D( 7, 3, 2, 1) = 145.661928 D( 8, 3, 2, 4) = 71.749794 D( 9, 6, 4, 2) = -72.348065 D(10, 7, 3, 5) = -62.949066 D(11, 7, 3, 5) = 60.391282 Fixed parameters: ----------------- D( 4, 2, 1, 3) = -180.000000 ! !----------------------------------------------------------------------- ! ! Constants for the parent and for all ten singly substituted 13C ! isotopomers + 18O ! !----------------------------------------------------------------------- NO OF CONSTANTS IN INPUT: 36 A = 1446.96873 B = 1183.36717 C = 1097.10104 Isotopic species 2: A = 1444.70200 B = 1182.39433 C = 1096.42637 Isotopic species 3: A = 1445.85300 B = 1180.46592 C = 1094.81120 Isotopic species 4: A = 1446.69740 B = 1177.98790 C = 1092.57079 Isotopic species 5: A = 1439.44710 B = 1180.99896 C = 1092.42314 Isotopic species 6: A = 1434.57410 B = 1176.06982 C = 1096.21741 Isotopic species 7: A = 1435.85840 B = 1178.83914 C = 1091.70696 Isotopic species 8: A = 1431.91870 B = 1179.95190 C = 1088.51886 Isotopic species 9: A = 1429.75480 B = 1173.91628 C = 1092.45253 Isotopic species 10: A = 1427.70850 B = 1179.44550 C = 1087.85860 Isotopic species 11: A = 1445.20400 B = 1168.66524 C = 1083.55456 Isotopic species 12: A = 1446.25350 B = 1148.66676 C = 1067.25809 ! ! 5.C GAMESS = 3.C STF = 1.C IUPAC ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 3 4 13.0033548 ! ! 6.C GAMESS = 7.C STF = 7.C IUPAC ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 7 4 13.0033548 ! ! 7.C GAMESS = 2.C STF = 2.C IUPAC ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 ! ! 10.C GAMESS = 6.C STF = 4.C IUPAC ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 6 4 13.0033548 ! ! 16.C GAMESS = 8.C STF = 6.C IUPAC ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 8 4 13.0033548 ! ! 9.C GAMESS = 4.C STF = 3.C IUPAC ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 4 4 13.0033548 ! ! 17.C GAMESS = 9.C STF = 5.C IUPAC ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 9 4 13.0033548 ! ! 13.C GAMESS =11.C STF = 8.C IUPAC ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 11 4 13.0033548 ! ! 1.C GAMESS = 5.C STF =10.C IUPAC ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 5 4 13.0033548 ! ! 12.C GAMESS =10.C STF = 9.C IUPAC ! ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 10 4 13.0033548 ! ! 18.O = atom 1 ! ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 1 4 17.9991315 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 1446.99764 B = 1183.39866 C = 1097.12499 I.a = 349.26043 I.b = 427.05728 I.c = 460.63941 Isot.species 2: A = 1444.69711 B = 1182.38742 C = 1096.41839 I.a = 349.81658 I.b = 427.42252 I.c = 460.93627 Isot.species 3: A = 1445.83972 B = 1180.46286 C = 1094.80451 I.a = 349.54013 I.b = 428.11936 I.c = 461.61575 Isot.species 4: A = 1446.68909 B = 1177.98235 C = 1092.56506 I.a = 349.33491 I.b = 429.02087 I.c = 462.56193 Isot.species 5: A = 1439.43839 B = 1180.99686 C = 1092.41446 I.a = 351.09458 I.b = 427.92579 I.c = 462.62570 Isot.species 6: A = 1434.53977 B = 1176.07865 C = 1096.21699 I.a = 352.29348 I.b = 429.71532 I.c = 461.02096 Isot.species 7: A = 1435.85076 B = 1178.83498 C = 1091.69778 I.a = 351.97182 I.b = 428.71056 I.c = 462.92941 Isot.species 8: A = 1431.90030 B = 1179.94598 C = 1088.51386 I.a = 352.94288 I.b = 428.30691 I.c = 464.28349 Isot.species 9: A = 1429.73862 B = 1173.91196 C = 1092.44480 I.a = 353.47650 I.b = 430.50844 I.c = 462.61286 Isot.species 10: A = 1427.70207 B = 1179.44079 C = 1087.84895 I.a = 353.98072 I.b = 428.49036 I.c = 464.56726 Isot.species 11: A = 1445.20326 B = 1168.66645 C = 1083.54203 I.a = 349.69407 I.b = 432.44076 I.c = 466.41385 Isot.species 12: A = 1446.23727 B = 1148.66505 C = 1067.25222 I.a = 349.44405 I.b = 439.97074 I.c = 473.53287 I.obs, I.obs-calc and derivatives: 349.26740 0.00698 ... 81.346 45.770 32.354 51.129 102.228 2.006 -2.303 39.561 63.936 6.743 0.203 -0.076 0.699 -4.412 1.835 -0.160 0.162 -0.250 -1.398 -1.966 -2.281 0.617 -0.998 0.453 -0.114 427.06864 0.01137 ... 86.519 33.232 125.143 20.803 21.065 77.844 42.623 24.419 42.827 66.266 0.564 0.496 -0.280 -0.055 0.289 0.587 1.068 0.727 -0.365 0.654 0.996 0.752 0.122 -0.244 0.294 460.64947 0.01006 ... 127.983 13.687 82.283 48.159 97.738 79.889 35.756 15.841 15.924 68.963 -0.219 2.821 0.687 -4.486 2.453 0.387 0.220 0.715 -0.758 -1.164 -0.830 -0.197 -1.299 0.285 -0.972 349.81540 -0.00118 ... 82.080 45.776 32.499 50.936 102.469 1.941 -2.463 39.498 63.975 6.767 0.201 -0.083 0.699 -4.432 1.839 -0.161 0.164 -0.249 -1.395 -1.968 -2.280 0.614 -1.000 0.453 -0.111 427.42002 -0.00250 ... 85.886 33.555 125.652 20.298 20.704 77.860 42.949 24.786 43.379 66.140 0.560 0.482 -0.280 -0.016 0.287 0.589 1.068 0.735 -0.365 0.644 0.981 0.746 0.119 -0.245 0.290 460.93292 -0.00335 ... 128.453 13.380 82.287 48.603 98.669 79.785 35.608 15.382 15.408 69.018 -0.216 2.820 0.685 -4.540 2.468 0.388 0.226 0.713 -0.754 -1.150 -0.801 -0.195 -1.300 0.282 -0.966 349.53692 -0.00321 ... 81.091 45.920 32.148 51.137 102.389 2.127 -1.910 39.758 63.755 6.748 0.208 -0.083 0.704 -4.401 1.841 -0.153 0.154 -0.257 -1.404 -1.969 -2.285 0.613 -1.001 0.443 -0.109 428.11826 -0.00111 ... 87.752 33.043 126.567 20.946 20.830 77.910 41.966 24.249 42.577 66.297 0.562 0.521 -0.281 -0.083 0.281 0.578 1.066 0.720 -0.370 0.650 0.990 0.758 0.127 -0.238 0.295 461.61293 -0.00282 ... 128.265 13.838 83.820 47.867 97.410 80.041 35.457 16.004 16.190 68.631 -0.229 2.837 0.681 -4.485 2.449 0.379 0.221 0.721 -0.770 -1.179 -0.846 -0.193 -1.301 0.286 -0.973 349.33291 -0.00201 ... 81.014 45.763 32.536 51.280 102.309 2.062 -2.156 39.552 63.930 6.594 0.202 -0.084 0.696 -4.408 1.839 -0.159 0.165 -0.246 -1.401 -1.965 -2.275 0.619 -0.999 0.451 -0.114 429.01885 -0.00202 ... 87.970 33.347 125.733 20.683 21.080 77.500 42.966 24.496 42.828 66.599 0.568 0.522 -0.267 -0.024 0.288 0.591 1.076 0.729 -0.361 0.658 1.000 0.748 0.123 -0.241 0.287 462.55951 -0.00242 ... 129.387 13.714 82.462 48.219 97.999 79.638 36.264 15.845 15.814 69.315 -0.210 2.844 0.697 -4.465 2.457 0.396 0.223 0.712 -0.747 -1.152 -0.818 -0.203 -1.299 0.283 -0.975 351.09245 -0.00213 ... 84.072 45.654 31.978 50.880 103.223 1.777 -3.461 39.612 63.997 7.370 0.207 -0.015 0.718 -4.559 1.868 -0.169 0.160 -0.263 -1.402 -1.985 -2.331 0.621 -0.983 0.474 -0.128 427.92503 -0.00076 ... 83.305 34.293 124.950 20.015 20.957 78.366 44.840 25.791 43.883 65.584 0.554 0.455 -0.287 0.050 0.308 0.595 1.052 0.736 -0.374 0.642 0.980 0.746 0.111 -0.261 0.289 462.62203 -0.00368 ... 129.187 12.489 81.659 49.658 101.275 80.028 36.208 14.522 14.888 68.969 -0.210 2.825 0.675 -4.670 2.526 0.384 0.225 0.706 -0.758 -1.149 -0.809 -0.182 -1.290 0.292 -0.962 352.28505 -0.00843 ... 81.787 48.570 33.007 51.229 102.449 2.021 -2.508 39.213 64.284 6.636 0.216 -0.098 0.684 -4.444 1.840 -0.160 0.166 -0.241 -1.375 -1.951 -2.303 0.653 -0.998 0.460 -0.113 429.71854 0.00323 ... 89.190 33.813 124.631 22.843 24.131 77.800 41.739 22.402 41.270 66.398 0.614 0.483 -0.308 -0.283 0.338 0.590 1.076 0.719 -0.321 0.722 1.055 0.807 0.123 -0.243 0.318 461.02078 -0.00018 ... 125.856 15.966 83.168 46.224 94.888 80.010 36.495 17.553 17.803 68.726 -0.251 2.811 0.700 -4.289 2.409 0.384 0.212 0.729 -0.779 -1.216 -0.909 -0.221 -1.300 0.288 -0.994 351.96995 -0.00187 ... 80.173 45.710 32.353 51.972 105.374 2.445 -1.301 39.627 63.888 6.195 0.206 -0.102 0.686 -4.442 1.847 -0.148 0.161 -0.241 -1.406 -1.954 -2.259 0.624 -1.001 0.440 -0.113 428.70905 -0.00151 ... 87.133 35.060 126.687 17.857 17.503 77.362 42.877 26.662 44.953 66.602 0.542 0.547 -0.233 0.084 0.219 0.570 1.069 0.741 -0.404 0.566 0.880 0.742 0.125 -0.222 0.250 462.92552 -0.00389 ... 131.994 11.873 80.455 50.922 101.683 79.777 35.305 13.782 13.729 69.720 -0.183 2.868 0.673 -4.773 2.484 0.402 0.220 0.682 -0.705 -1.072 -0.755 -0.189 -1.285 0.284 -0.948 352.93834 -0.00453 ... 84.241 45.265 33.866 50.117 102.473 1.555 -3.535 41.775 64.456 7.209 0.195 -0.034 0.734 -4.478 1.854 -0.198 0.181 -0.241 -1.464 -2.081 -2.369 0.628 -1.047 0.495 -0.137 428.30476 -0.00215 ... 85.595 31.356 123.000 24.216 25.398 78.436 44.637 23.675 40.454 65.817 0.588 0.444 -0.330 -0.218 0.370 0.652 1.060 0.710 -0.314 0.759 1.124 0.756 0.121 -0.273 0.339 464.28135 -0.00213 ... 126.263 15.318 82.629 45.380 96.567 80.263 37.920 19.492 18.451 68.708 -0.233 2.815 0.716 -4.379 2.496 0.411 0.199 0.723 -0.818 -1.283 -0.954 -0.206 -1.383 0.292 -1.001 353.47250 -0.00400 ... 80.555 46.306 31.917 51.109 102.650 2.385 -1.027 40.263 67.334 6.839 0.219 -0.092 0.723 -4.369 1.850 -0.137 0.145 -0.274 -1.425 -1.979 -2.294 0.606 -1.007 0.419 -0.104 430.50686 -0.00158 ... 91.748 30.512 125.919 24.543 24.785 77.501 40.151 21.239 41.621 67.196 0.590 0.562 -0.308 -0.402 0.330 0.574 1.147 0.684 -0.323 0.738 1.125 0.778 0.138 -0.226 0.337 462.60958 -0.00327 ... 124.131 16.534 86.468 43.975 93.181 80.024 36.739 19.060 20.783 67.824 -0.267 2.855 0.767 -4.157 2.389 0.368 0.242 0.765 -0.863 -1.285 -0.970 -0.202 -1.310 0.285 -1.070 353.97913 -0.00159 ... 84.913 45.881 32.671 54.279 102.273 1.536 -3.425 39.472 63.962 7.255 0.196 -0.057 0.743 -4.462 1.827 -0.174 0.168 -0.254 -1.402 -1.983 -2.295 0.609 -0.997 0.465 -0.114 428.48865 -0.00171 ... 81.135 35.751 127.060 18.446 17.989 78.273 45.113 27.500 46.129 65.252 0.534 0.425 -0.270 0.257 0.266 0.600 1.051 0.768 -0.458 0.558 0.901 0.723 0.096 -0.261 0.263 464.56314 -0.00412 ... 131.561 11.360 81.560 55.299 103.136 79.481 34.446 12.632 12.552 69.324 -0.193 2.818 0.639 -4.844 2.533 0.391 0.249 0.697 -0.695 -1.058 -0.659 -0.178 -1.295 0.274 -0.925 349.69389 -0.00018 ... 79.018 45.908 31.875 51.616 103.700 2.531 -0.942 39.640 63.782 6.356 0.205 -0.121 0.655 -4.424 1.878 -0.139 0.157 -0.254 -1.393 -1.956 -2.260 0.612 -1.014 0.448 -0.096 432.44121 0.00045 ... 90.532 33.153 128.219 19.993 19.274 77.729 40.440 24.416 43.213 70.732 0.546 0.564 -0.264 -0.082 0.243 0.552 1.068 0.765 -0.381 0.620 0.945 0.763 0.136 -0.225 0.282 466.40846 -0.00539 ... 130.353 13.586 84.263 48.131 97.671 80.327 34.941 15.782 15.709 73.087 -0.226 2.838 0.658 -4.543 2.452 0.377 0.207 0.748 -0.762 -1.179 -0.855 -0.193 -1.300 0.299 -0.961 349.44013 -0.00392 ... 82.297 45.697 33.805 50.791 101.693 1.762 -3.381 39.345 64.035 6.886 0.189 -0.055 0.706 -4.423 1.817 -0.182 0.185 -0.237 -1.408 -1.979 -2.309 0.629 -0.991 0.476 -0.128 439.97008 -0.00065 ... 89.248 33.452 126.550 21.415 23.034 86.850 45.262 24.450 42.380 66.780 0.590 0.525 -0.256 0.073 0.333 0.628 1.085 0.738 -0.345 0.697 1.082 0.733 0.111 -0.268 0.293 473.53027 -0.00260 ... 132.313 14.191 83.318 47.769 98.568 88.805 37.712 16.231 15.798 70.118 -0.193 2.893 0.729 -4.354 2.467 0.419 0.231 0.712 -0.733 -1.140 -0.787 -0.223 -1.303 0.274 -0.981 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 1447.00659 B = 1183.39846 C = 1097.12972 I.a = 349.25826 I.b = 427.05735 I.c = 460.63742 Isot.species 2: A = 1444.70606 B = 1182.38717 C = 1096.42316 I.a = 349.81442 I.b = 427.42261 I.c = 460.93427 Isot.species 3: A = 1445.84836 B = 1180.46278 C = 1094.80931 I.a = 349.53804 I.b = 428.11940 I.c = 461.61373 Isot.species 4: A = 1446.69806 B = 1177.98214 C = 1092.56968 I.a = 349.33275 I.b = 429.02095 I.c = 462.55998 Isot.species 5: A = 1439.44759 B = 1180.99634 C = 1092.41941 I.a = 351.09233 I.b = 427.92597 I.c = 462.62361 Isot.species 6: A = 1434.54881 B = 1176.07867 C = 1096.22158 I.a = 352.29126 I.b = 429.71531 I.c = 461.01903 Isot.species 7: A = 1435.85951 B = 1178.83479 C = 1091.70257 I.a = 351.96968 I.b = 428.71064 I.c = 462.92738 Isot.species 8: A = 1431.90972 B = 1179.94556 C = 1088.51825 I.a = 352.94055 I.b = 428.30706 I.c = 464.28161 Isot.species 9: A = 1429.74644 B = 1173.91254 C = 1092.44941 I.a = 353.47457 I.b = 430.50823 I.c = 462.61090 Isot.species 10: A = 1427.71105 B = 1179.44009 C = 1087.85397 I.a = 353.97850 I.b = 428.49062 I.c = 464.56512 Isot.species 11: A = 1445.21211 B = 1168.66657 C = 1083.54683 I.a = 349.69193 I.b = 432.44072 I.c = 466.41179 Isot.species 12: A = 1446.24689 B = 1148.66442 C = 1067.25633 I.a = 349.44173 I.b = 439.97098 I.c = 473.53105 I.obs, I.obs-calc and derivatives: 349.26740 0.00914 ... 81.349 45.769 32.360 51.128 102.225 2.004 -2.307 39.561 63.937 6.742 0.203 -0.076 0.699 -4.412 1.835 -0.160 0.162 -0.250 -1.398 -1.966 -2.281 0.617 -0.998 0.453 -0.114 427.06864 0.01129 ... 86.516 33.230 125.139 20.806 21.070 77.846 42.626 24.418 42.824 66.266 0.564 0.496 -0.280 -0.055 0.290 0.587 1.068 0.727 -0.365 0.654 0.997 0.752 0.122 -0.244 0.294 460.64947 0.01205 ... 127.984 13.688 82.279 48.157 97.734 79.889 35.758 15.844 15.926 68.962 -0.219 2.821 0.687 -4.486 2.453 0.387 0.220 0.715 -0.758 -1.164 -0.830 -0.197 -1.299 0.285 -0.973 349.81540 0.00098 ... 82.083 45.775 32.505 50.935 102.466 1.939 -2.467 39.497 63.976 6.766 0.201 -0.083 0.699 -4.432 1.839 -0.161 0.164 -0.249 -1.395 -1.968 -2.280 0.614 -1.000 0.453 -0.112 427.42002 -0.00259 ... 85.882 33.554 125.648 20.302 20.709 77.862 42.952 24.786 43.376 66.139 0.560 0.481 -0.280 -0.017 0.287 0.589 1.068 0.735 -0.365 0.644 0.981 0.746 0.119 -0.245 0.290 460.93292 -0.00135 ... 128.454 13.382 82.283 48.601 98.666 79.786 35.609 15.385 15.409 69.018 -0.216 2.820 0.685 -4.540 2.468 0.388 0.226 0.713 -0.754 -1.150 -0.801 -0.195 -1.300 0.282 -0.966 349.53692 -0.00112 ... 81.094 45.919 32.154 51.137 102.386 2.126 -1.914 39.757 63.756 6.747 0.208 -0.083 0.704 -4.401 1.841 -0.153 0.155 -0.257 -1.404 -1.969 -2.285 0.613 -1.001 0.443 -0.109 428.11826 -0.00114 ... 87.748 33.042 126.563 20.950 20.836 77.912 41.969 24.248 42.574 66.297 0.562 0.521 -0.281 -0.083 0.281 0.578 1.066 0.720 -0.370 0.650 0.990 0.758 0.127 -0.238 0.295 461.61293 -0.00080 ... 128.266 13.840 83.816 47.864 97.406 80.041 35.458 16.007 16.192 68.631 -0.229 2.837 0.681 -4.485 2.449 0.379 0.221 0.721 -0.770 -1.179 -0.846 -0.193 -1.301 0.286 -0.973 349.33291 0.00016 ... 81.017 45.761 32.542 51.279 102.306 2.061 -2.160 39.551 63.931 6.593 0.202 -0.084 0.697 -4.408 1.838 -0.159 0.165 -0.246 -1.401 -1.965 -2.275 0.619 -0.999 0.451 -0.114 429.01885 -0.00210 ... 87.966 33.346 125.730 20.686 21.085 77.502 42.969 24.495 42.825 66.598 0.568 0.522 -0.267 -0.024 0.288 0.591 1.076 0.729 -0.360 0.658 1.000 0.748 0.123 -0.241 0.287 462.55951 -0.00047 ... 129.388 13.716 82.458 48.217 97.995 79.638 36.265 15.848 15.816 69.315 -0.210 2.844 0.697 -4.465 2.457 0.396 0.223 0.712 -0.747 -1.152 -0.819 -0.203 -1.299 0.283 -0.975 351.09245 0.00012 ... 84.075 45.653 31.984 50.879 103.220 1.776 -3.465 39.611 63.998 7.369 0.207 -0.015 0.718 -4.559 1.868 -0.169 0.160 -0.263 -1.402 -1.985 -2.331 0.621 -0.983 0.474 -0.128 427.92503 -0.00095 ... 83.301 34.292 124.946 20.018 20.962 78.367 44.843 25.790 43.881 65.583 0.554 0.455 -0.287 0.050 0.308 0.595 1.052 0.736 -0.374 0.642 0.980 0.746 0.111 -0.261 0.289 462.62203 -0.00158 ... 129.189 12.491 81.655 49.656 101.272 80.028 36.209 14.524 14.889 68.969 -0.210 2.824 0.675 -4.670 2.526 0.384 0.225 0.706 -0.758 -1.149 -0.809 -0.182 -1.290 0.292 -0.962 352.28505 -0.00621 ... 81.789 48.569 33.013 51.229 102.446 2.020 -2.512 39.212 64.285 6.635 0.216 -0.098 0.684 -4.444 1.840 -0.161 0.166 -0.241 -1.375 -1.951 -2.303 0.653 -0.998 0.460 -0.113 429.71854 0.00323 ... 89.186 33.812 124.627 22.846 24.136 77.802 41.742 22.401 41.267 66.398 0.614 0.483 -0.308 -0.284 0.338 0.590 1.076 0.719 -0.321 0.722 1.055 0.807 0.123 -0.243 0.318 461.02078 0.00176 ... 125.857 15.968 83.164 46.221 94.883 80.011 36.496 17.556 17.805 68.726 -0.250 2.811 0.700 -4.288 2.409 0.384 0.212 0.729 -0.779 -1.216 -0.909 -0.221 -1.300 0.288 -0.994 351.96995 0.00027 ... 80.176 45.709 32.358 51.971 105.371 2.443 -1.306 39.627 63.889 6.194 0.206 -0.102 0.686 -4.442 1.847 -0.148 0.161 -0.241 -1.406 -1.954 -2.259 0.625 -1.001 0.440 -0.113 428.70905 -0.00158 ... 87.128 35.059 126.683 17.860 17.507 77.364 42.880 26.662 44.951 66.601 0.542 0.547 -0.234 0.084 0.219 0.570 1.069 0.741 -0.404 0.566 0.880 0.742 0.125 -0.222 0.250 462.92552 -0.00186 ... 131.995 11.874 80.450 50.920 101.679 79.778 35.306 13.784 13.731 69.719 -0.183 2.868 0.673 -4.773 2.484 0.402 0.220 0.682 -0.705 -1.072 -0.755 -0.189 -1.285 0.284 -0.948 352.93834 -0.00221 ... 84.244 45.263 33.872 50.116 102.469 1.553 -3.539 41.775 64.457 7.208 0.194 -0.034 0.734 -4.478 1.854 -0.199 0.181 -0.241 -1.464 -2.081 -2.369 0.628 -1.047 0.495 -0.137 428.30476 -0.00230 ... 85.591 31.356 122.995 24.219 25.404 78.438 44.640 23.675 40.451 65.817 0.588 0.444 -0.330 -0.219 0.370 0.652 1.060 0.710 -0.314 0.759 1.124 0.756 0.121 -0.273 0.339 464.28135 -0.00026 ... 126.264 15.319 82.625 45.377 96.563 80.264 37.921 19.494 18.453 68.707 -0.233 2.815 0.716 -4.379 2.496 0.411 0.199 0.723 -0.818 -1.283 -0.954 -0.206 -1.383 0.292 -1.001 353.47250 -0.00207 ... 80.558 46.305 31.923 51.109 102.647 2.383 -1.032 40.263 67.336 6.838 0.219 -0.092 0.723 -4.369 1.850 -0.137 0.145 -0.274 -1.425 -1.979 -2.294 0.606 -1.007 0.419 -0.104 430.50686 -0.00137 ... 91.744 30.510 125.914 24.547 24.791 77.503 40.154 21.237 41.617 67.196 0.590 0.562 -0.308 -0.402 0.330 0.574 1.147 0.684 -0.323 0.738 1.125 0.778 0.138 -0.226 0.337 462.60958 -0.00132 ... 124.132 16.536 86.464 43.971 93.177 80.025 36.741 19.063 20.785 67.823 -0.267 2.855 0.767 -4.156 2.389 0.368 0.242 0.765 -0.863 -1.286 -0.970 -0.202 -1.310 0.285 -1.070 353.97913 0.00063 ... 84.916 45.880 32.677 54.278 102.270 1.535 -3.429 39.471 63.963 7.254 0.196 -0.057 0.743 -4.462 1.827 -0.175 0.168 -0.254 -1.402 -1.983 -2.295 0.609 -0.997 0.465 -0.114 428.48865 -0.00197 ... 81.131 35.751 127.057 18.449 17.994 78.274 45.116 27.499 46.127 65.251 0.535 0.425 -0.271 0.257 0.266 0.600 1.051 0.768 -0.458 0.558 0.902 0.723 0.096 -0.261 0.263 464.56314 -0.00198 ... 131.563 11.362 81.555 55.297 103.133 79.481 34.447 12.634 12.553 69.324 -0.193 2.818 0.639 -4.844 2.533 0.391 0.249 0.697 -0.695 -1.058 -0.660 -0.179 -1.295 0.274 -0.925 349.69389 0.00196 ... 79.021 45.907 31.880 51.616 103.697 2.529 -0.947 39.640 63.783 6.356 0.205 -0.121 0.655 -4.424 1.878 -0.139 0.157 -0.253 -1.393 -1.956 -2.260 0.612 -1.014 0.448 -0.096 432.44121 0.00049 ... 90.528 33.152 128.216 19.996 19.279 77.731 40.443 24.415 43.210 70.732 0.546 0.564 -0.264 -0.082 0.244 0.552 1.068 0.765 -0.381 0.620 0.945 0.763 0.136 -0.225 0.282 466.40846 -0.00333 ... 130.354 13.588 84.259 48.129 97.667 80.328 34.943 15.785 15.710 73.087 -0.226 2.838 0.658 -4.543 2.452 0.377 0.207 0.748 -0.762 -1.179 -0.855 -0.193 -1.300 0.299 -0.961 349.44013 -0.00160 ... 82.299 45.696 33.810 50.791 101.690 1.761 -3.385 39.345 64.036 6.885 0.189 -0.055 0.706 -4.423 1.817 -0.182 0.185 -0.237 -1.408 -1.979 -2.309 0.629 -0.991 0.476 -0.128 439.97008 -0.00090 ... 89.245 33.451 126.546 21.417 23.039 86.852 45.264 24.449 42.377 66.780 0.590 0.525 -0.256 0.073 0.333 0.628 1.085 0.738 -0.345 0.697 1.082 0.733 0.111 -0.268 0.293 473.53027 -0.00078 ... 132.314 14.193 83.314 47.767 98.564 88.805 37.713 16.233 15.799 70.117 -0.193 2.893 0.729 -4.353 2.467 0.419 0.230 0.712 -0.733 -1.140 -0.787 -0.223 -1.303 0.274 -0.981 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0004804877 ALAMDA = 0.10E-03 Constants (value,error,change): R( 3, 2) = 1.53763 +- 0.00031 0.000000 R( 8, 3) = 1.55604 +- 0.00082 0.000007 R( 7, 3) = 1.54293 +- 0.00036 -0.000003 R( 5, 3) = 1.52220 +- 0.00062 -0.000007 R( 4, 2) = 1.52992 +- 0.00037 -0.000004 R( 2, 1) = 1.21185 +- 0.00044 0.000001 R( 6, 4) = 1.54529 +- 0.00090 0.000004 R( 9, 6) = 1.54711 +- 0.00099 0.000015 R(11, 7) = 1.54182 +- 0.00065 -0.000001 R(10, 7) = 1.53379 +- 0.00053 0.000004 A( 8, 3, 2) = 102.62297 +- 0.06799 0.001664 A( 7, 3, 2) = 100.56730 +- 0.01788 0.000026 A( 5, 3, 2) = 113.56220 +- 0.04418 0.000518 A( 3, 2, 1) = 126.80310 +- 0.00813 0.000099 A( 6, 4, 2) = 101.59070 +- 0.01761 -0.000077 A( 9, 6, 4) = 106.47280 +- 0.06421 0.000326 A(11, 7, 3) = 113.18633 +- 0.04171 -0.001102 A(10, 7, 3) = 114.08508 +- 0.04517 -0.000348 D( 5, 3, 2, 1) = 16.28416 +- 0.03241 0.000007 D( 6, 4, 2, 5) = -13.41783 +- 0.02302 -0.000223 D( 7, 3, 2, 1) = 145.66206 +- 0.02024 0.000132 D( 8, 3, 2, 4) = 71.74864 +- 0.04849 -0.001150 D( 9, 6, 4, 2) = -72.34813 +- 0.03216 -0.000064 D(10, 7, 3, 5) = -62.95251 +- 0.07860 -0.003443 D(11, 7, 3, 5) = 60.39163 +- 0.04735 0.000352 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 1447.00659 B = 1183.39845 C = 1097.12973 I.a = 349.25827 I.b = 427.05735 I.c = 460.63742 Isot.species 2: A = 1444.70603 B = 1182.38723 C = 1096.42311 I.a = 349.81443 I.b = 427.42259 I.c = 460.93429 Isot.species 3: A = 1445.84799 B = 1180.46277 C = 1094.80933 I.a = 349.53813 I.b = 428.11940 I.c = 461.61372 Isot.species 4: A = 1446.69813 B = 1177.98210 C = 1092.56958 I.a = 349.33273 I.b = 429.02096 I.c = 462.56002 Isot.species 5: A = 1439.44758 B = 1180.99624 C = 1092.41965 I.a = 351.09233 I.b = 427.92601 I.c = 462.62351 Isot.species 6: A = 1434.54900 B = 1176.07857 C = 1096.22164 I.a = 352.29121 I.b = 429.71535 I.c = 461.01900 Isot.species 7: A = 1435.85963 B = 1178.83477 C = 1091.70252 I.a = 351.96965 I.b = 428.71064 I.c = 462.92740 Isot.species 8: A = 1431.90953 B = 1179.94580 C = 1088.51821 I.a = 352.94060 I.b = 428.30697 I.c = 464.28163 Isot.species 9: A = 1429.74579 B = 1173.91280 C = 1092.44959 I.a = 353.47473 I.b = 430.50814 I.c = 462.61083 Isot.species 10: A = 1427.71105 B = 1179.43997 C = 1087.85385 I.a = 353.97850 I.b = 428.49066 I.c = 464.56517 Isot.species 11: A = 1445.21232 B = 1168.66645 C = 1083.54680 I.a = 349.69188 I.b = 432.44076 I.c = 466.41180 Isot.species 12: A = 1446.24759 B = 1148.66437 C = 1067.25622 I.a = 349.44156 I.b = 439.97100 I.c = 473.53110 I.obs, I.obs-calc and derivatives: 349.26740 0.00914 ... 81.352 45.767 32.365 51.128 102.225 2.003 -2.310 39.561 63.938 6.740 0.203 -0.076 0.700 -4.412 1.835 -0.160 0.163 -0.250 -1.398 -1.966 -2.281 0.617 -0.998 0.453 -0.114 427.06864 0.01129 ... 86.515 33.231 125.138 20.807 21.071 77.847 42.624 24.418 42.824 66.267 0.564 0.496 -0.280 -0.056 0.290 0.587 1.068 0.727 -0.365 0.654 0.996 0.752 0.122 -0.244 0.294 460.64947 0.01205 ... 127.993 13.689 82.275 48.156 97.731 79.890 35.755 15.844 15.925 68.962 -0.219 2.821 0.687 -4.486 2.453 0.387 0.220 0.715 -0.758 -1.164 -0.830 -0.197 -1.299 0.285 -0.972 349.81540 0.00098 ... 82.085 45.773 32.509 50.935 102.466 1.937 -2.470 39.497 63.977 6.764 0.201 -0.082 0.699 -4.432 1.839 -0.161 0.164 -0.249 -1.395 -1.968 -2.280 0.614 -1.000 0.453 -0.112 427.42002 -0.00257 ... 85.882 33.555 125.647 20.303 20.710 77.863 42.950 24.785 43.376 66.140 0.560 0.481 -0.280 -0.017 0.287 0.589 1.068 0.735 -0.365 0.644 0.981 0.746 0.119 -0.245 0.290 460.93292 -0.00137 ... 128.464 13.382 82.279 48.600 98.663 79.787 35.607 15.385 15.409 69.017 -0.216 2.820 0.685 -4.540 2.468 0.388 0.226 0.713 -0.754 -1.150 -0.801 -0.195 -1.300 0.283 -0.966 349.53692 -0.00121 ... 81.097 45.917 32.159 51.136 102.385 2.124 -1.917 39.758 63.757 6.745 0.208 -0.083 0.704 -4.401 1.841 -0.153 0.155 -0.256 -1.404 -1.969 -2.284 0.613 -1.001 0.443 -0.109 428.11826 -0.00114 ... 87.748 33.043 126.562 20.951 20.836 77.913 41.967 24.247 42.573 66.298 0.562 0.521 -0.281 -0.083 0.281 0.578 1.066 0.720 -0.370 0.650 0.990 0.758 0.127 -0.238 0.295 461.61293 -0.00079 ... 128.275 13.840 83.813 47.863 97.403 80.042 35.455 16.008 16.191 68.630 -0.229 2.837 0.681 -4.485 2.449 0.379 0.221 0.721 -0.770 -1.180 -0.846 -0.193 -1.301 0.286 -0.973 349.33291 0.00018 ... 81.020 45.760 32.546 51.279 102.306 2.059 -2.163 39.552 63.932 6.591 0.202 -0.083 0.697 -4.408 1.838 -0.159 0.165 -0.245 -1.401 -1.965 -2.275 0.620 -0.999 0.451 -0.114 429.01885 -0.00211 ... 87.966 33.347 125.728 20.687 21.085 77.503 42.967 24.494 42.824 66.599 0.568 0.522 -0.267 -0.025 0.288 0.591 1.076 0.729 -0.360 0.658 1.000 0.748 0.123 -0.241 0.287 462.55951 -0.00051 ... 129.397 13.716 82.454 48.216 97.992 79.638 36.263 15.849 15.816 69.314 -0.210 2.844 0.697 -4.465 2.457 0.396 0.222 0.712 -0.747 -1.152 -0.819 -0.204 -1.299 0.283 -0.975 351.09245 0.00012 ... 84.077 45.651 31.989 50.879 103.220 1.774 -3.468 39.611 63.998 7.367 0.207 -0.015 0.719 -4.559 1.867 -0.169 0.160 -0.263 -1.402 -1.985 -2.331 0.621 -0.983 0.474 -0.128 427.92503 -0.00099 ... 83.300 34.293 124.945 20.019 20.962 78.368 44.841 25.789 43.881 65.584 0.554 0.455 -0.287 0.050 0.308 0.595 1.052 0.736 -0.374 0.642 0.980 0.745 0.111 -0.261 0.289 462.62203 -0.00148 ... 129.199 12.491 81.651 49.655 101.269 80.029 36.207 14.525 14.889 68.968 -0.210 2.824 0.675 -4.670 2.525 0.384 0.225 0.706 -0.758 -1.149 -0.809 -0.182 -1.290 0.292 -0.962 352.28505 -0.00616 ... 81.792 48.567 33.019 51.228 102.446 2.018 -2.515 39.212 64.286 6.633 0.216 -0.098 0.684 -4.444 1.840 -0.161 0.166 -0.241 -1.375 -1.951 -2.303 0.654 -0.998 0.460 -0.113 429.71854 0.00320 ... 89.186 33.813 124.625 22.847 24.137 77.803 41.741 22.401 41.267 66.399 0.614 0.483 -0.308 -0.284 0.338 0.590 1.076 0.719 -0.320 0.722 1.055 0.807 0.123 -0.243 0.318 461.02078 0.00178 ... 125.867 15.968 83.160 46.221 94.880 80.011 36.493 17.557 17.804 68.726 -0.250 2.811 0.700 -4.288 2.409 0.384 0.212 0.729 -0.779 -1.216 -0.909 -0.221 -1.300 0.288 -0.994 351.96995 0.00030 ... 80.178 45.707 32.363 51.970 105.371 2.442 -1.308 39.627 63.890 6.192 0.206 -0.102 0.686 -4.442 1.846 -0.148 0.161 -0.241 -1.406 -1.954 -2.259 0.625 -1.001 0.440 -0.113 428.70905 -0.00159 ... 87.128 35.060 126.682 17.861 17.508 77.365 42.878 26.661 44.950 66.602 0.542 0.547 -0.234 0.084 0.219 0.570 1.069 0.741 -0.404 0.566 0.880 0.742 0.125 -0.222 0.250 462.92552 -0.00188 ... 132.005 11.875 80.446 50.919 101.676 79.778 35.303 13.785 13.730 69.719 -0.183 2.868 0.673 -4.773 2.484 0.402 0.220 0.682 -0.705 -1.072 -0.755 -0.190 -1.285 0.284 -0.948 352.93834 -0.00226 ... 84.247 45.261 33.877 50.116 102.469 1.552 -3.542 41.775 64.457 7.206 0.194 -0.034 0.734 -4.478 1.854 -0.199 0.181 -0.241 -1.464 -2.081 -2.369 0.628 -1.047 0.495 -0.137 428.30476 -0.00222 ... 85.591 31.357 122.994 24.220 25.404 78.439 44.638 23.674 40.451 65.818 0.588 0.444 -0.330 -0.219 0.370 0.652 1.060 0.710 -0.314 0.759 1.124 0.756 0.121 -0.272 0.339 464.28135 -0.00028 ... 126.274 15.320 82.621 45.377 96.559 80.264 37.919 19.495 18.453 68.707 -0.233 2.815 0.716 -4.378 2.496 0.411 0.199 0.723 -0.818 -1.283 -0.954 -0.206 -1.383 0.292 -1.001 353.47250 -0.00223 ... 80.560 46.304 31.928 51.108 102.646 2.381 -1.035 40.263 67.337 6.836 0.219 -0.092 0.724 -4.369 1.850 -0.137 0.145 -0.274 -1.425 -1.979 -2.294 0.606 -1.007 0.419 -0.105 430.50686 -0.00128 ... 91.744 30.511 125.912 24.549 24.792 77.504 40.153 21.237 41.617 67.197 0.590 0.562 -0.309 -0.402 0.330 0.574 1.146 0.684 -0.323 0.738 1.125 0.778 0.138 -0.225 0.337 462.60958 -0.00124 ... 124.142 16.536 86.460 43.971 93.173 80.025 36.738 19.064 20.784 67.823 -0.267 2.855 0.767 -4.156 2.389 0.368 0.242 0.765 -0.863 -1.286 -0.970 -0.202 -1.310 0.285 -1.070 353.97913 0.00063 ... 84.919 45.878 32.682 54.278 102.270 1.533 -3.432 39.472 63.964 7.252 0.195 -0.057 0.743 -4.462 1.827 -0.175 0.168 -0.254 -1.402 -1.983 -2.295 0.610 -0.997 0.465 -0.114 428.48865 -0.00201 ... 81.130 35.752 127.056 18.450 17.994 78.275 45.114 27.499 46.127 65.252 0.535 0.425 -0.271 0.257 0.266 0.600 1.051 0.768 -0.458 0.558 0.901 0.723 0.096 -0.261 0.263 464.56314 -0.00203 ... 131.572 11.362 81.552 55.296 103.130 79.482 34.445 12.635 12.552 69.323 -0.193 2.818 0.639 -4.844 2.533 0.391 0.249 0.697 -0.695 -1.058 -0.660 -0.179 -1.295 0.275 -0.925 349.69389 0.00201 ... 79.023 45.905 31.885 51.615 103.696 2.527 -0.950 39.640 63.784 6.354 0.205 -0.121 0.655 -4.424 1.878 -0.139 0.157 -0.253 -1.393 -1.956 -2.260 0.612 -1.014 0.448 -0.096 432.44121 0.00045 ... 90.528 33.153 128.214 19.998 19.280 77.732 40.441 24.414 43.210 70.733 0.546 0.564 -0.264 -0.082 0.244 0.552 1.068 0.765 -0.381 0.620 0.945 0.763 0.136 -0.224 0.282 466.40846 -0.00334 ... 130.364 13.588 84.256 48.128 97.663 80.328 34.940 15.786 15.710 73.087 -0.226 2.838 0.658 -4.542 2.452 0.377 0.207 0.748 -0.762 -1.179 -0.855 -0.193 -1.300 0.299 -0.961 349.44013 -0.00143 ... 82.302 45.694 33.814 50.791 101.690 1.760 -3.387 39.345 64.037 6.883 0.189 -0.055 0.706 -4.423 1.817 -0.182 0.185 -0.237 -1.408 -1.979 -2.309 0.629 -0.991 0.476 -0.128 439.97008 -0.00091 ... 89.245 33.453 126.545 21.418 23.039 86.853 45.262 24.449 42.377 66.781 0.590 0.525 -0.257 0.073 0.333 0.628 1.085 0.738 -0.345 0.697 1.082 0.733 0.111 -0.268 0.293 473.53027 -0.00083 ... 132.324 14.193 83.311 47.766 98.561 88.805 37.710 16.234 15.799 70.117 -0.193 2.893 0.729 -4.353 2.467 0.419 0.230 0.712 -0.733 -1.140 -0.787 -0.223 -1.303 0.274 -0.981 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0004800933 ALAMDA = 0.10E-04 Constants (value,error,change): R( 3, 2) = 1.53763 +- 0.00094 0.000003 R( 8, 3) = 1.55609 +- 0.00182 0.000050 R( 7, 3) = 1.54293 +- 0.00108 -0.000005 R( 5, 3) = 1.52219 +- 0.00141 -0.000007 R( 4, 2) = 1.52991 +- 0.00104 -0.000007 R( 2, 1) = 1.21183 +- 0.00093 -0.000016 R( 6, 4) = 1.54526 +- 0.00226 -0.000024 R( 9, 6) = 1.54716 +- 0.00243 0.000053 R(11, 7) = 1.54178 +- 0.00172 -0.000036 R(10, 7) = 1.53381 +- 0.00136 0.000020 A( 8, 3, 2) = 102.62716 +- 0.15416 0.004188 A( 7, 3, 2) = 100.56819 +- 0.05046 0.000889 A( 5, 3, 2) = 113.56164 +- 0.09993 -0.000564 A( 3, 2, 1) = 126.80287 +- 0.02361 -0.000228 A( 6, 4, 2) = 101.59095 +- 0.05004 0.000256 A( 9, 6, 4) = 106.46933 +- 0.14805 -0.003472 A(11, 7, 3) = 113.18607 +- 0.09646 -0.000258 A(10, 7, 3) = 114.08448 +- 0.11586 -0.000603 D( 5, 3, 2, 1) = 16.28393 +- 0.08596 -0.000225 D( 6, 4, 2, 5) = -13.41966 +- 0.06926 -0.001830 D( 7, 3, 2, 1) = 145.66331 +- 0.06051 0.001250 D( 8, 3, 2, 4) = 71.74597 +- 0.11885 -0.002677 D( 9, 6, 4, 2) = -72.34812 +- 0.07687 0.000009 D(10, 7, 3, 5) = -62.95957 +- 0.17863 -0.007063 D(11, 7, 3, 5) = 60.39164 +- 0.12339 0.000002 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 1447.00658 B = 1183.39844 C = 1097.12973 I.a = 349.25827 I.b = 427.05736 I.c = 460.63742 Isot.species 2: A = 1444.70596 B = 1182.38744 C = 1096.42284 I.a = 349.81444 I.b = 427.42251 I.c = 460.93440 Isot.species 3: A = 1445.84737 B = 1180.46286 C = 1094.80939 I.a = 349.53829 I.b = 428.11936 I.c = 461.61370 Isot.species 4: A = 1446.69821 B = 1177.98209 C = 1092.56952 I.a = 349.33271 I.b = 429.02096 I.c = 462.56005 Isot.species 5: A = 1439.44710 B = 1180.99617 C = 1092.41982 I.a = 351.09245 I.b = 427.92603 I.c = 462.62343 Isot.species 6: A = 1434.54900 B = 1176.07847 C = 1096.22152 I.a = 352.29121 I.b = 429.71538 I.c = 461.01906 Isot.species 7: A = 1435.85965 B = 1178.83450 C = 1091.70277 I.a = 351.96964 I.b = 428.71074 I.c = 462.92729 Isot.species 8: A = 1431.90913 B = 1179.94600 C = 1088.51832 I.a = 352.94070 I.b = 428.30690 I.c = 464.28158 Isot.species 9: A = 1429.74575 B = 1173.91282 C = 1092.44972 I.a = 353.47474 I.b = 430.50813 I.c = 462.61077 Isot.species 10: A = 1427.71143 B = 1179.43987 C = 1087.85348 I.a = 353.97840 I.b = 428.49070 I.c = 464.56533 Isot.species 11: A = 1445.21241 B = 1168.66643 C = 1083.54692 I.a = 349.69186 I.b = 432.44077 I.c = 466.41175 Isot.species 12: A = 1446.24868 B = 1148.66448 C = 1067.25621 I.a = 349.44129 I.b = 439.97096 I.c = 473.53110 I.obs, I.obs-calc and derivatives: 349.26740 0.00914 ... 81.360 45.765 32.366 51.125 102.222 2.000 -2.308 39.560 63.938 6.738 0.203 -0.076 0.700 -4.412 1.835 -0.160 0.162 -0.250 -1.398 -1.966 -2.281 0.617 -0.998 0.453 -0.114 427.06864 0.01128 ... 86.514 33.231 125.136 20.810 21.072 77.849 42.621 24.419 42.826 66.268 0.564 0.495 -0.280 -0.056 0.290 0.587 1.068 0.727 -0.364 0.654 0.996 0.752 0.122 -0.244 0.294 460.64947 0.01205 ... 128.010 13.691 82.273 48.155 97.724 79.891 35.754 15.843 15.924 68.959 -0.219 2.821 0.687 -4.485 2.453 0.387 0.220 0.715 -0.758 -1.164 -0.830 -0.197 -1.299 0.285 -0.972 349.81540 0.00096 ... 82.093 45.771 32.511 50.932 102.463 1.935 -2.469 39.497 63.977 6.762 0.201 -0.082 0.699 -4.432 1.839 -0.161 0.164 -0.249 -1.395 -1.968 -2.280 0.614 -1.000 0.453 -0.112 427.42002 -0.00249 ... 85.880 33.555 125.645 20.306 20.711 77.865 42.947 24.786 43.378 66.141 0.560 0.481 -0.280 -0.017 0.287 0.589 1.068 0.735 -0.365 0.644 0.980 0.746 0.119 -0.245 0.290 460.93292 -0.00148 ... 128.481 13.385 82.277 48.599 98.656 79.787 35.605 15.384 15.408 69.015 -0.216 2.820 0.685 -4.540 2.468 0.388 0.226 0.714 -0.754 -1.150 -0.801 -0.196 -1.300 0.283 -0.966 349.53692 -0.00136 ... 81.104 45.915 32.161 51.134 102.383 2.121 -1.916 39.757 63.757 6.743 0.207 -0.083 0.704 -4.401 1.840 -0.153 0.155 -0.256 -1.404 -1.970 -2.284 0.614 -1.001 0.443 -0.109 428.11826 -0.00111 ... 87.747 33.042 126.561 20.954 20.838 77.915 41.963 24.248 42.575 66.299 0.562 0.521 -0.281 -0.084 0.281 0.578 1.066 0.720 -0.370 0.650 0.990 0.758 0.127 -0.238 0.295 461.61293 -0.00076 ... 128.292 13.843 83.810 47.862 97.396 80.043 35.454 16.006 16.190 68.628 -0.229 2.837 0.681 -4.485 2.449 0.379 0.221 0.721 -0.770 -1.180 -0.846 -0.193 -1.301 0.286 -0.973 349.33291 0.00020 ... 81.028 45.757 32.548 51.276 102.304 2.056 -2.161 39.551 63.932 6.589 0.202 -0.083 0.697 -4.408 1.838 -0.159 0.165 -0.245 -1.401 -1.965 -2.275 0.620 -0.999 0.451 -0.114 429.01885 -0.00212 ... 87.964 33.347 125.727 20.690 21.086 77.505 42.964 24.495 42.827 66.600 0.569 0.521 -0.267 -0.025 0.288 0.591 1.076 0.729 -0.360 0.658 1.000 0.748 0.123 -0.241 0.287 462.55951 -0.00054 ... 129.414 13.719 82.452 48.215 97.985 79.639 36.261 15.847 15.814 69.312 -0.210 2.844 0.697 -4.465 2.457 0.396 0.222 0.712 -0.747 -1.152 -0.819 -0.204 -1.299 0.283 -0.974 351.09245 0.00000 ... 84.085 45.649 31.990 50.876 103.218 1.772 -3.467 39.611 63.998 7.365 0.207 -0.014 0.719 -4.559 1.867 -0.169 0.160 -0.263 -1.402 -1.985 -2.331 0.622 -0.983 0.474 -0.128 427.92503 -0.00101 ... 83.299 34.293 124.944 20.022 20.963 78.370 44.837 25.790 43.883 65.585 0.554 0.455 -0.287 0.050 0.308 0.595 1.052 0.736 -0.374 0.642 0.979 0.746 0.111 -0.261 0.289 462.62203 -0.00140 ... 129.216 12.493 81.649 49.654 101.262 80.030 36.205 14.523 14.887 68.966 -0.210 2.824 0.674 -4.670 2.525 0.384 0.225 0.706 -0.758 -1.150 -0.809 -0.183 -1.290 0.292 -0.962 352.28505 -0.00616 ... 81.800 48.564 33.021 51.226 102.444 2.015 -2.514 39.212 64.286 6.631 0.216 -0.098 0.684 -4.444 1.840 -0.161 0.166 -0.241 -1.375 -1.951 -2.303 0.654 -0.998 0.460 -0.114 429.71854 0.00316 ... 89.184 33.813 124.623 22.851 24.139 77.805 41.737 22.401 41.269 66.399 0.615 0.482 -0.309 -0.284 0.339 0.590 1.076 0.719 -0.320 0.722 1.055 0.807 0.123 -0.243 0.318 461.02078 0.00173 ... 125.885 15.971 83.157 46.219 94.873 80.012 36.492 17.555 17.803 68.723 -0.250 2.811 0.700 -4.288 2.409 0.384 0.212 0.729 -0.779 -1.217 -0.909 -0.221 -1.300 0.288 -0.994 351.96995 0.00031 ... 80.186 45.705 32.365 51.968 105.369 2.439 -1.307 39.627 63.890 6.191 0.206 -0.101 0.687 -4.442 1.846 -0.148 0.161 -0.241 -1.405 -1.954 -2.259 0.625 -1.001 0.440 -0.113 428.70905 -0.00169 ... 87.127 35.060 126.681 17.864 17.509 77.367 42.875 26.662 44.952 66.603 0.542 0.547 -0.234 0.084 0.219 0.570 1.068 0.741 -0.404 0.566 0.880 0.742 0.125 -0.222 0.250 462.92552 -0.00178 ... 132.022 11.878 80.444 50.918 101.670 79.779 35.302 13.784 13.729 69.716 -0.183 2.868 0.673 -4.773 2.483 0.402 0.220 0.683 -0.705 -1.072 -0.755 -0.190 -1.285 0.284 -0.948 352.93834 -0.00236 ... 84.255 45.259 33.879 50.113 102.467 1.549 -3.541 41.775 64.457 7.204 0.194 -0.034 0.734 -4.478 1.854 -0.199 0.181 -0.241 -1.464 -2.081 -2.369 0.628 -1.047 0.495 -0.137 428.30476 -0.00214 ... 85.589 31.357 122.992 24.223 25.406 78.441 44.634 23.675 40.453 65.819 0.588 0.444 -0.330 -0.219 0.370 0.652 1.060 0.710 -0.314 0.759 1.124 0.756 0.121 -0.272 0.339 464.28135 -0.00023 ... 126.291 15.323 82.619 45.376 96.552 80.265 37.917 19.494 18.451 68.704 -0.233 2.815 0.716 -4.378 2.496 0.411 0.199 0.724 -0.818 -1.284 -0.954 -0.206 -1.383 0.292 -1.001 353.47250 -0.00224 ... 80.568 46.302 31.930 51.106 102.644 2.378 -1.033 40.262 67.337 6.835 0.219 -0.092 0.724 -4.369 1.850 -0.137 0.145 -0.274 -1.425 -1.979 -2.294 0.606 -1.007 0.419 -0.105 430.50686 -0.00127 ... 91.743 30.511 125.911 24.552 24.794 77.507 40.149 21.238 41.619 67.198 0.590 0.561 -0.309 -0.402 0.330 0.574 1.146 0.684 -0.322 0.738 1.125 0.778 0.138 -0.225 0.337 462.60958 -0.00119 ... 124.159 16.539 86.458 43.970 93.166 80.026 36.737 19.062 20.783 67.820 -0.267 2.855 0.767 -4.156 2.389 0.369 0.242 0.765 -0.863 -1.286 -0.970 -0.202 -1.310 0.285 -1.070 353.97913 0.00073 ... 84.928 45.876 32.683 54.275 102.267 1.530 -3.431 39.471 63.964 7.250 0.195 -0.057 0.743 -4.462 1.827 -0.175 0.168 -0.254 -1.402 -1.983 -2.295 0.610 -0.997 0.465 -0.114 428.48865 -0.00205 ... 81.129 35.751 127.054 18.454 17.995 78.277 45.111 27.500 46.128 65.253 0.535 0.425 -0.271 0.257 0.266 0.600 1.051 0.768 -0.458 0.558 0.901 0.723 0.096 -0.261 0.263 464.56314 -0.00218 ... 131.589 11.365 81.549 55.295 103.123 79.483 34.444 12.633 12.551 69.321 -0.193 2.818 0.639 -4.843 2.533 0.391 0.249 0.697 -0.695 -1.058 -0.660 -0.179 -1.295 0.275 -0.925 349.69389 0.00204 ... 79.031 45.903 31.887 51.613 103.694 2.524 -0.948 39.640 63.784 6.352 0.205 -0.121 0.655 -4.424 1.878 -0.139 0.157 -0.253 -1.393 -1.956 -2.260 0.612 -1.014 0.448 -0.096 432.44121 0.00044 ... 90.526 33.152 128.213 20.000 19.281 77.734 40.437 24.415 43.212 70.733 0.546 0.564 -0.265 -0.083 0.244 0.552 1.068 0.765 -0.380 0.620 0.945 0.763 0.136 -0.224 0.282 466.40846 -0.00329 ... 130.381 13.591 84.253 48.127 97.657 80.329 34.939 15.784 15.708 73.084 -0.226 2.838 0.658 -4.542 2.451 0.377 0.206 0.748 -0.762 -1.179 -0.855 -0.193 -1.300 0.299 -0.961 349.44013 -0.00116 ... 82.310 45.691 33.815 50.788 101.688 1.757 -3.385 39.345 64.037 6.881 0.189 -0.055 0.706 -4.423 1.817 -0.182 0.185 -0.237 -1.407 -1.979 -2.309 0.629 -0.991 0.476 -0.128 439.97008 -0.00087 ... 89.244 33.453 126.544 21.421 23.040 86.855 45.258 24.450 42.379 66.783 0.590 0.525 -0.257 0.072 0.333 0.628 1.085 0.738 -0.345 0.697 1.082 0.733 0.111 -0.268 0.293 473.53027 -0.00084 ... 132.341 14.196 83.309 47.766 98.554 88.806 37.709 16.232 15.797 70.114 -0.193 2.893 0.729 -4.353 2.467 0.419 0.230 0.712 -0.733 -1.141 -0.787 -0.223 -1.303 0.275 -0.981 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0004795361 ALAMDA = 0.10E-05 Constants (value,error,change): R( 3, 2) = 1.53761 +- 0.00265 -0.000023 R( 8, 3) = 1.55630 +- 0.00364 0.000205 R( 7, 3) = 1.54289 +- 0.00284 -0.000034 R( 5, 3) = 1.52214 +- 0.00275 -0.000058 R( 4, 2) = 1.52993 +- 0.00209 0.000015 R( 2, 1) = 1.21180 +- 0.00153 -0.000031 R( 6, 4) = 1.54519 +- 0.00373 -0.000072 R( 9, 6) = 1.54727 +- 0.00413 0.000107 R(11, 7) = 1.54164 +- 0.00377 -0.000140 R(10, 7) = 1.53387 +- 0.00305 0.000061 A( 8, 3, 2) = 102.62933 +- 0.26727 0.002167 A( 7, 3, 2) = 100.57013 +- 0.12941 0.001941 A( 5, 3, 2) = 113.56112 +- 0.20336 -0.000520 A( 3, 2, 1) = 126.80193 +- 0.05827 -0.000944 A( 6, 4, 2) = 101.59194 +- 0.10333 0.000989 A( 9, 6, 4) = 106.46873 +- 0.22994 -0.000596 A(11, 7, 3) = 113.18936 +- 0.21716 0.003291 A(10, 7, 3) = 114.08177 +- 0.26919 -0.002714 D( 5, 3, 2, 1) = 16.28340 +- 0.18804 -0.000531 D( 6, 4, 2, 5) = -13.42873 +- 0.18143 -0.009074 D( 7, 3, 2, 1) = 145.66947 +- 0.16848 0.006155 D( 8, 3, 2, 4) = 71.74277 +- 0.21624 -0.003199 D( 9, 6, 4, 2) = -72.34236 +- 0.13275 0.005755 D(10, 7, 3, 5) = -62.97011 +- 0.36786 -0.010537 D(11, 7, 3, 5) = 60.39184 +- 0.29676 0.000202 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 1447.00656 B = 1183.39843 C = 1097.12973 I.a = 349.25827 I.b = 427.05736 I.c = 460.63742 Isot.species 2: A = 1444.70605 B = 1182.38760 C = 1096.42246 I.a = 349.81442 I.b = 427.42245 I.c = 460.93457 Isot.species 3: A = 1445.84713 B = 1180.46291 C = 1094.80953 I.a = 349.53834 I.b = 428.11935 I.c = 461.61364 Isot.species 4: A = 1446.69827 B = 1177.98213 C = 1092.56953 I.a = 349.33270 I.b = 429.02095 I.c = 462.56004 Isot.species 5: A = 1439.44681 B = 1180.99638 C = 1092.41975 I.a = 351.09252 I.b = 427.92596 I.c = 462.62346 Isot.species 6: A = 1434.54894 B = 1176.07842 C = 1096.22142 I.a = 352.29123 I.b = 429.71540 I.c = 461.01910 Isot.species 7: A = 1435.85935 B = 1178.83408 C = 1091.70321 I.a = 351.96972 I.b = 428.71089 I.c = 462.92711 Isot.species 8: A = 1431.90898 B = 1179.94596 C = 1088.51841 I.a = 352.94074 I.b = 428.30691 I.c = 464.28154 Isot.species 9: A = 1429.74570 B = 1173.91278 C = 1092.44975 I.a = 353.47475 I.b = 430.50814 I.c = 462.61076 Isot.species 10: A = 1427.71160 B = 1179.43997 C = 1087.85332 I.a = 353.97836 I.b = 428.49066 I.c = 464.56540 Isot.species 11: A = 1445.21232 B = 1168.66643 C = 1083.54692 I.a = 349.69188 I.b = 432.44077 I.c = 466.41175 Isot.species 12: A = 1446.24954 B = 1148.66452 C = 1067.25617 I.a = 349.44109 I.b = 439.97094 I.c = 473.53112 I.obs, I.obs-calc and derivatives: 349.26740 0.00913 ... 81.370 45.763 32.360 51.125 102.218 1.997 -2.303 39.560 63.938 6.739 0.203 -0.075 0.700 -4.412 1.835 -0.160 0.162 -0.250 -1.398 -1.967 -2.281 0.617 -0.998 0.453 -0.114 427.06864 0.01128 ... 86.508 33.231 125.137 20.812 21.074 77.851 42.620 24.420 42.826 66.267 0.564 0.495 -0.280 -0.056 0.290 0.587 1.068 0.727 -0.364 0.654 0.996 0.752 0.122 -0.243 0.294 460.64947 0.01205 ... 128.023 13.693 82.273 48.153 97.717 79.892 35.756 15.842 15.925 68.958 -0.219 2.820 0.687 -4.485 2.453 0.387 0.220 0.715 -0.758 -1.164 -0.830 -0.197 -1.299 0.285 -0.972 349.81540 0.00098 ... 82.104 45.769 32.505 50.932 102.459 1.932 -2.463 39.496 63.977 6.763 0.201 -0.082 0.699 -4.432 1.839 -0.161 0.164 -0.249 -1.395 -1.968 -2.280 0.614 -1.000 0.453 -0.112 427.42002 -0.00243 ... 85.874 33.555 125.646 20.307 20.713 77.867 42.946 24.788 43.378 66.141 0.560 0.481 -0.280 -0.017 0.287 0.589 1.068 0.735 -0.365 0.644 0.980 0.746 0.119 -0.245 0.290 460.93292 -0.00164 ... 128.493 13.386 82.277 48.597 98.649 79.789 35.607 15.383 15.408 69.013 -0.216 2.820 0.684 -4.540 2.468 0.388 0.226 0.714 -0.754 -1.150 -0.801 -0.196 -1.300 0.283 -0.966 349.53692 -0.00142 ... 81.115 45.914 32.154 51.134 102.379 2.118 -1.910 39.757 63.757 6.744 0.207 -0.083 0.704 -4.401 1.840 -0.153 0.155 -0.257 -1.404 -1.970 -2.285 0.614 -1.001 0.443 -0.109 428.11826 -0.00109 ... 87.741 33.042 126.561 20.955 20.840 77.917 41.962 24.249 42.576 66.298 0.562 0.520 -0.282 -0.084 0.281 0.578 1.066 0.720 -0.370 0.650 0.990 0.758 0.127 -0.238 0.295 461.61293 -0.00070 ... 128.304 13.844 83.811 47.860 97.389 80.044 35.456 16.005 16.191 68.626 -0.229 2.837 0.681 -4.485 2.449 0.379 0.221 0.721 -0.770 -1.180 -0.846 -0.193 -1.301 0.286 -0.973 349.33291 0.00021 ... 81.038 45.756 32.541 51.276 102.299 2.054 -2.156 39.551 63.932 6.590 0.201 -0.083 0.697 -4.408 1.838 -0.159 0.165 -0.246 -1.401 -1.965 -2.276 0.620 -0.999 0.451 -0.114 429.01885 -0.00210 ... 87.959 33.347 125.728 20.691 21.089 77.507 42.963 24.497 42.827 66.600 0.569 0.521 -0.268 -0.025 0.288 0.591 1.075 0.729 -0.360 0.658 0.999 0.748 0.123 -0.241 0.287 462.55951 -0.00053 ... 129.426 13.721 82.452 48.213 97.978 79.640 36.264 15.846 15.815 69.310 -0.210 2.843 0.697 -4.465 2.457 0.396 0.222 0.713 -0.747 -1.152 -0.818 -0.204 -1.299 0.283 -0.974 351.09245 -0.00007 ... 84.096 45.648 31.984 50.876 103.213 1.769 -3.461 39.610 63.999 7.366 0.207 -0.014 0.719 -4.559 1.867 -0.169 0.160 -0.263 -1.401 -1.985 -2.331 0.622 -0.983 0.474 -0.128 427.92503 -0.00093 ... 83.293 34.293 124.944 20.023 20.965 78.372 44.836 25.792 43.883 65.585 0.554 0.454 -0.288 0.049 0.308 0.595 1.052 0.737 -0.374 0.642 0.979 0.746 0.111 -0.261 0.289 462.62203 -0.00144 ... 129.228 12.495 81.649 49.652 101.255 80.031 36.207 14.522 14.888 68.964 -0.210 2.824 0.674 -4.670 2.525 0.384 0.225 0.706 -0.758 -1.150 -0.809 -0.183 -1.290 0.292 -0.962 352.28505 -0.00618 ... 81.810 48.563 33.015 51.226 102.439 2.012 -2.509 39.211 64.286 6.631 0.216 -0.097 0.684 -4.444 1.840 -0.160 0.166 -0.241 -1.375 -1.951 -2.304 0.654 -0.998 0.460 -0.113 429.71854 0.00314 ... 89.178 33.813 124.624 22.852 24.141 77.808 41.736 22.403 41.269 66.399 0.615 0.482 -0.309 -0.284 0.339 0.590 1.076 0.719 -0.320 0.722 1.054 0.807 0.123 -0.243 0.318 461.02078 0.00169 ... 125.897 15.972 83.157 46.217 94.866 80.013 36.494 17.554 17.803 68.722 -0.250 2.811 0.700 -4.288 2.409 0.384 0.212 0.729 -0.779 -1.217 -0.909 -0.221 -1.300 0.288 -0.994 351.96995 0.00023 ... 80.197 45.704 32.358 51.968 105.364 2.436 -1.302 39.626 63.890 6.191 0.206 -0.101 0.687 -4.442 1.846 -0.148 0.161 -0.241 -1.405 -1.954 -2.259 0.625 -1.001 0.440 -0.113 428.70905 -0.00184 ... 87.121 35.060 126.681 17.865 17.511 77.370 42.874 26.664 44.953 66.602 0.542 0.547 -0.234 0.084 0.219 0.570 1.068 0.741 -0.403 0.566 0.880 0.743 0.125 -0.222 0.250 462.92552 -0.00159 ... 132.034 11.879 80.444 50.916 101.663 79.780 35.304 13.782 13.730 69.715 -0.183 2.867 0.673 -4.773 2.483 0.402 0.220 0.683 -0.705 -1.072 -0.755 -0.190 -1.285 0.284 -0.948 352.93834 -0.00240 ... 84.266 45.257 33.872 50.113 102.462 1.547 -3.535 41.774 64.458 7.204 0.194 -0.034 0.734 -4.478 1.854 -0.199 0.181 -0.241 -1.464 -2.082 -2.369 0.629 -1.047 0.495 -0.137 428.30476 -0.00216 ... 85.584 31.357 122.993 24.225 25.408 78.443 44.633 23.676 40.453 65.818 0.588 0.443 -0.331 -0.219 0.370 0.652 1.060 0.710 -0.314 0.759 1.124 0.756 0.121 -0.272 0.339 464.28135 -0.00019 ... 126.304 15.324 82.620 45.373 96.545 80.266 37.920 19.492 18.452 68.703 -0.233 2.815 0.716 -4.378 2.496 0.411 0.199 0.724 -0.819 -1.284 -0.954 -0.206 -1.383 0.292 -1.001 353.47250 -0.00225 ... 80.579 46.301 31.923 51.105 102.639 2.375 -1.028 40.262 67.337 6.835 0.219 -0.092 0.724 -4.369 1.850 -0.137 0.145 -0.274 -1.425 -1.980 -2.294 0.606 -1.007 0.419 -0.105 430.50686 -0.00128 ... 91.737 30.511 125.912 24.553 24.797 77.509 40.148 21.239 41.619 67.197 0.590 0.561 -0.309 -0.402 0.330 0.574 1.146 0.684 -0.322 0.738 1.124 0.778 0.138 -0.225 0.337 462.60958 -0.00118 ... 124.172 16.540 86.458 43.967 93.158 80.027 36.739 19.061 20.784 67.819 -0.267 2.855 0.767 -4.156 2.389 0.369 0.242 0.765 -0.863 -1.286 -0.970 -0.202 -1.310 0.285 -1.069 353.97913 0.00077 ... 84.939 45.875 32.677 54.275 102.263 1.528 -3.425 39.471 63.964 7.251 0.195 -0.056 0.743 -4.461 1.827 -0.175 0.168 -0.254 -1.401 -1.984 -2.296 0.610 -0.997 0.465 -0.114 428.48865 -0.00201 ... 81.123 35.751 127.055 18.455 17.997 78.279 45.110 27.501 46.129 65.253 0.535 0.424 -0.271 0.257 0.266 0.600 1.051 0.768 -0.457 0.558 0.901 0.723 0.096 -0.261 0.263 464.56314 -0.00226 ... 131.601 11.367 81.550 55.293 103.117 79.485 34.445 12.632 12.552 69.319 -0.193 2.817 0.639 -4.843 2.533 0.391 0.249 0.697 -0.695 -1.058 -0.659 -0.179 -1.295 0.275 -0.925 349.69389 0.00201 ... 79.042 45.902 31.880 51.613 103.689 2.522 -0.943 39.639 63.784 6.353 0.205 -0.120 0.655 -4.423 1.878 -0.139 0.157 -0.253 -1.393 -1.957 -2.260 0.612 -1.014 0.448 -0.096 432.44121 0.00044 ... 90.521 33.152 128.214 20.002 19.284 77.737 40.436 24.417 43.212 70.733 0.546 0.563 -0.265 -0.083 0.244 0.552 1.068 0.765 -0.380 0.620 0.945 0.763 0.136 -0.224 0.282 466.40846 -0.00329 ... 130.394 13.592 84.254 48.125 97.650 80.330 34.941 15.783 15.709 73.082 -0.226 2.837 0.658 -4.542 2.451 0.377 0.206 0.748 -0.762 -1.179 -0.855 -0.193 -1.300 0.299 -0.961 349.44013 -0.00096 ... 82.320 45.690 33.807 50.788 101.684 1.755 -3.379 39.344 64.037 6.882 0.189 -0.054 0.706 -4.423 1.816 -0.182 0.185 -0.237 -1.407 -1.979 -2.309 0.630 -0.991 0.476 -0.128 439.97008 -0.00086 ... 89.238 33.453 126.545 21.422 23.041 86.857 45.256 24.451 42.380 66.782 0.590 0.524 -0.257 0.072 0.333 0.628 1.085 0.738 -0.345 0.697 1.081 0.734 0.111 -0.268 0.293 473.53027 -0.00085 ... 132.352 14.197 83.311 47.764 98.548 88.807 37.711 16.230 15.798 70.113 -0.193 2.892 0.729 -4.353 2.467 0.419 0.230 0.712 -0.733 -1.141 -0.787 -0.223 -1.303 0.275 -0.981 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0004792731 ALAMDA = 0.10E-06 Constants (value,error,change): R( 3, 2) = 1.53747 +- 0.00632 -0.000144 R( 8, 3) = 1.55651 +- 0.00556 0.000216 R( 7, 3) = 1.54294 +- 0.00577 0.000050 R( 5, 3) = 1.52206 +- 0.00385 -0.000076 R( 4, 2) = 1.52998 +- 0.00279 0.000052 R( 2, 1) = 1.21178 +- 0.00186 -0.000025 R( 6, 4) = 1.54515 +- 0.00439 -0.000041 R( 9, 6) = 1.54727 +- 0.00488 -0.000003 R(11, 7) = 1.54158 +- 0.00564 -0.000054 R(10, 7) = 1.53393 +- 0.00462 0.000063 A( 8, 3, 2) = 102.63191 +- 0.42003 0.002583 A( 7, 3, 2) = 100.57248 +- 0.25095 0.002349 A( 5, 3, 2) = 113.57009 +- 0.39670 0.008976 A( 3, 2, 1) = 126.80004 +- 0.09552 -0.001884 A( 6, 4, 2) = 101.59082 +- 0.13206 -0.001115 A( 9, 6, 4) = 106.47553 +- 0.27233 0.006795 A(11, 7, 3) = 113.18493 +- 0.37378 -0.004434 A(10, 7, 3) = 114.08229 +- 0.47118 0.000526 D( 5, 3, 2, 1) = 16.28574 +- 0.30826 0.002341 D( 6, 4, 2, 5) = -13.44292 +- 0.29595 -0.014189 D( 7, 3, 2, 1) = 145.68174 +- 0.32049 0.012272 D( 8, 3, 2, 4) = 71.74115 +- 0.32025 -0.001622 D( 9, 6, 4, 2) = -72.33436 +- 0.17483 0.008004 D(10, 7, 3, 5) = -62.96126 +- 0.64559 0.008854 D(11, 7, 3, 5) = 60.39913 +- 0.58359 0.007292 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 1447.00657 B = 1183.39842 C = 1097.12973 I.a = 349.25827 I.b = 427.05736 I.c = 460.63742 Isot.species 2: A = 1444.70629 B = 1182.38747 C = 1096.42224 I.a = 349.81436 I.b = 427.42250 I.c = 460.93466 Isot.species 3: A = 1445.84718 B = 1180.46286 C = 1094.80957 I.a = 349.53833 I.b = 428.11936 I.c = 461.61362 Isot.species 4: A = 1446.69835 B = 1177.98219 C = 1092.56957 I.a = 349.33268 I.b = 429.02093 I.c = 462.56003 Isot.species 5: A = 1439.44676 B = 1180.99643 C = 1092.41976 I.a = 351.09253 I.b = 427.92594 I.c = 462.62346 Isot.species 6: A = 1434.54897 B = 1176.07836 C = 1096.22141 I.a = 352.29122 I.b = 429.71542 I.c = 461.01910 Isot.species 7: A = 1435.85922 B = 1178.83400 C = 1091.70332 I.a = 351.96975 I.b = 428.71092 I.c = 462.92706 Isot.species 8: A = 1431.90892 B = 1179.94595 C = 1088.51846 I.a = 352.94075 I.b = 428.30691 I.c = 464.28152 Isot.species 9: A = 1429.74565 B = 1173.91278 C = 1092.44976 I.a = 353.47477 I.b = 430.50814 I.c = 462.61076 Isot.species 10: A = 1427.71148 B = 1179.44004 C = 1087.85337 I.a = 353.97839 I.b = 428.49063 I.c = 464.56538 Isot.species 11: A = 1445.21222 B = 1168.66649 C = 1083.54689 I.a = 349.69190 I.b = 432.44075 I.c = 466.41176 Isot.species 12: A = 1446.24977 B = 1148.66453 C = 1067.25618 I.a = 349.44103 I.b = 439.97094 I.c = 473.53111 I.obs, I.obs-calc and derivatives: 349.26740 0.00913 ... 81.378 45.762 32.355 51.128 102.217 1.997 -2.302 39.560 63.938 6.739 0.202 -0.075 0.700 -4.412 1.835 -0.160 0.162 -0.250 -1.397 -1.967 -2.281 0.618 -0.998 0.453 -0.114 427.06864 0.01128 ... 86.504 33.231 125.141 20.810 21.075 77.852 42.620 24.421 42.826 66.266 0.564 0.495 -0.281 -0.056 0.290 0.587 1.068 0.727 -0.364 0.654 0.996 0.752 0.122 -0.243 0.294 460.64947 0.01205 ... 128.025 13.693 82.281 48.151 97.715 79.892 35.756 15.841 15.925 68.958 -0.219 2.820 0.687 -4.485 2.453 0.387 0.220 0.715 -0.758 -1.164 -0.830 -0.197 -1.299 0.285 -0.972 349.81540 0.00104 ... 82.112 45.768 32.500 50.935 102.458 1.931 -2.463 39.496 63.977 6.763 0.201 -0.082 0.699 -4.432 1.839 -0.161 0.164 -0.249 -1.394 -1.968 -2.280 0.614 -1.000 0.453 -0.112 427.42002 -0.00248 ... 85.870 33.555 125.649 20.305 20.714 77.868 42.946 24.788 43.377 66.140 0.560 0.480 -0.281 -0.017 0.287 0.589 1.068 0.735 -0.364 0.644 0.980 0.746 0.119 -0.245 0.290 460.93292 -0.00173 ... 128.496 13.387 82.285 48.595 98.647 79.789 35.607 15.382 15.409 69.014 -0.216 2.820 0.684 -4.540 2.468 0.388 0.226 0.714 -0.754 -1.150 -0.801 -0.196 -1.300 0.283 -0.966 349.53692 -0.00141 ... 81.122 45.913 32.149 51.137 102.377 2.118 -1.910 39.756 63.757 6.744 0.207 -0.083 0.704 -4.401 1.840 -0.153 0.155 -0.257 -1.404 -1.970 -2.285 0.614 -1.001 0.443 -0.109 428.11826 -0.00111 ... 87.737 33.043 126.565 20.954 20.841 77.918 41.962 24.250 42.575 66.297 0.562 0.520 -0.282 -0.084 0.281 0.578 1.066 0.720 -0.370 0.650 0.990 0.758 0.127 -0.238 0.295 461.61293 -0.00069 ... 128.307 13.844 83.818 47.858 97.387 80.044 35.456 16.004 16.191 68.627 -0.229 2.837 0.681 -4.485 2.449 0.379 0.221 0.721 -0.770 -1.180 -0.846 -0.193 -1.301 0.286 -0.973 349.33291 0.00023 ... 81.046 45.755 32.537 51.279 102.298 2.053 -2.155 39.550 63.932 6.590 0.201 -0.083 0.697 -4.407 1.838 -0.159 0.165 -0.246 -1.401 -1.966 -2.276 0.620 -0.999 0.451 -0.114 429.01885 -0.00208 ... 87.954 33.347 125.731 20.690 21.089 77.508 42.963 24.497 42.826 66.599 0.569 0.521 -0.268 -0.025 0.288 0.591 1.075 0.729 -0.360 0.658 0.999 0.748 0.123 -0.241 0.287 462.55951 -0.00052 ... 129.429 13.721 82.460 48.211 97.976 79.641 36.264 15.845 15.816 69.311 -0.210 2.843 0.697 -4.465 2.457 0.396 0.223 0.713 -0.747 -1.152 -0.818 -0.204 -1.299 0.283 -0.974 351.09245 -0.00008 ... 84.104 45.646 31.979 50.879 103.212 1.768 -3.460 39.610 63.999 7.367 0.207 -0.014 0.719 -4.559 1.867 -0.169 0.160 -0.263 -1.401 -1.985 -2.331 0.622 -0.983 0.474 -0.128 427.92503 -0.00092 ... 83.289 34.293 124.948 20.021 20.966 78.373 44.836 25.793 43.883 65.584 0.554 0.454 -0.288 0.049 0.308 0.595 1.052 0.737 -0.374 0.642 0.979 0.746 0.111 -0.261 0.289 462.62203 -0.00143 ... 129.231 12.495 81.657 49.651 101.254 80.031 36.207 14.522 14.888 68.965 -0.210 2.824 0.674 -4.669 2.525 0.384 0.225 0.706 -0.758 -1.150 -0.809 -0.183 -1.290 0.292 -0.962 352.28505 -0.00617 ... 81.817 48.561 33.011 51.228 102.438 2.012 -2.509 39.211 64.287 6.632 0.216 -0.097 0.684 -4.443 1.840 -0.161 0.166 -0.241 -1.375 -1.951 -2.304 0.654 -0.998 0.460 -0.113 429.71854 0.00312 ... 89.174 33.813 124.628 22.850 24.142 77.809 41.736 22.404 41.269 66.398 0.615 0.482 -0.309 -0.284 0.339 0.590 1.076 0.719 -0.320 0.722 1.054 0.807 0.123 -0.243 0.318 461.02078 0.00168 ... 125.900 15.973 83.164 46.215 94.864 80.014 36.494 17.554 17.804 68.722 -0.250 2.811 0.700 -4.288 2.409 0.384 0.212 0.729 -0.779 -1.217 -0.908 -0.221 -1.300 0.288 -0.994 351.96995 0.00020 ... 80.204 45.702 32.354 51.971 105.363 2.435 -1.301 39.626 63.890 6.192 0.206 -0.101 0.686 -4.442 1.846 -0.148 0.161 -0.241 -1.405 -1.954 -2.259 0.625 -1.001 0.440 -0.113 428.70905 -0.00187 ... 87.117 35.060 126.685 17.864 17.512 77.371 42.874 26.665 44.952 66.602 0.542 0.546 -0.235 0.084 0.219 0.570 1.068 0.741 -0.403 0.566 0.880 0.743 0.125 -0.222 0.250 462.92552 -0.00154 ... 132.037 11.880 80.452 50.915 101.661 79.781 35.304 13.782 13.730 69.716 -0.183 2.867 0.672 -4.773 2.483 0.402 0.220 0.683 -0.705 -1.072 -0.755 -0.190 -1.285 0.284 -0.948 352.93834 -0.00241 ... 84.274 45.256 33.867 50.116 102.461 1.546 -3.534 41.774 64.458 7.205 0.194 -0.033 0.734 -4.478 1.854 -0.199 0.181 -0.241 -1.464 -2.082 -2.369 0.629 -1.047 0.495 -0.137 428.30476 -0.00216 ... 85.580 31.357 122.997 24.223 25.409 78.444 44.633 23.677 40.453 65.818 0.588 0.443 -0.331 -0.219 0.370 0.652 1.060 0.710 -0.314 0.759 1.124 0.756 0.121 -0.272 0.339 464.28135 -0.00017 ... 126.306 15.324 82.627 45.371 96.543 80.266 37.920 19.492 18.453 68.703 -0.233 2.815 0.716 -4.378 2.496 0.411 0.199 0.724 -0.819 -1.284 -0.954 -0.206 -1.383 0.292 -1.001 353.47250 -0.00226 ... 80.586 46.300 31.918 51.108 102.638 2.375 -1.027 40.262 67.337 6.836 0.218 -0.092 0.724 -4.369 1.850 -0.137 0.145 -0.274 -1.425 -1.980 -2.294 0.607 -1.007 0.419 -0.104 430.50686 -0.00129 ... 91.733 30.511 125.915 24.552 24.798 77.510 40.147 21.240 41.619 67.196 0.590 0.561 -0.309 -0.402 0.330 0.574 1.146 0.684 -0.322 0.738 1.124 0.778 0.138 -0.225 0.337 462.60958 -0.00117 ... 124.174 16.540 86.466 43.965 93.156 80.028 36.739 19.060 20.784 67.819 -0.267 2.855 0.767 -4.156 2.389 0.369 0.242 0.765 -0.863 -1.286 -0.969 -0.202 -1.310 0.285 -1.070 353.97913 0.00074 ... 84.946 45.873 32.672 54.278 102.261 1.527 -3.425 39.470 63.964 7.251 0.195 -0.056 0.743 -4.461 1.827 -0.175 0.168 -0.254 -1.401 -1.984 -2.296 0.610 -0.997 0.465 -0.114 428.48865 -0.00198 ... 81.119 35.752 127.058 18.453 17.998 78.280 45.110 27.502 46.128 65.252 0.535 0.424 -0.271 0.256 0.266 0.600 1.051 0.768 -0.457 0.558 0.901 0.723 0.096 -0.261 0.263 464.56314 -0.00223 ... 131.604 11.367 81.558 55.291 103.115 79.485 34.445 12.631 12.552 69.320 -0.193 2.817 0.639 -4.843 2.533 0.391 0.249 0.697 -0.695 -1.058 -0.659 -0.179 -1.295 0.275 -0.925 349.69389 0.00199 ... 79.049 45.901 31.876 51.615 103.688 2.521 -0.942 39.639 63.785 6.353 0.205 -0.120 0.655 -4.423 1.878 -0.139 0.157 -0.253 -1.393 -1.957 -2.260 0.613 -1.014 0.448 -0.096 432.44121 0.00046 ... 90.517 33.152 128.218 20.000 19.284 77.738 40.436 24.417 43.211 70.732 0.546 0.563 -0.265 -0.083 0.244 0.552 1.068 0.765 -0.380 0.620 0.944 0.763 0.136 -0.224 0.282 466.40846 -0.00330 ... 130.396 13.592 84.262 48.123 97.648 80.330 34.941 15.782 15.710 73.083 -0.226 2.837 0.657 -4.542 2.451 0.377 0.207 0.748 -0.762 -1.179 -0.855 -0.193 -1.300 0.299 -0.961 349.44013 -0.00090 ... 82.327 45.688 33.803 50.791 101.682 1.754 -3.378 39.344 64.037 6.882 0.189 -0.054 0.706 -4.423 1.816 -0.182 0.185 -0.237 -1.407 -1.979 -2.309 0.630 -0.991 0.476 -0.128 439.97008 -0.00085 ... 89.234 33.454 126.549 21.420 23.042 86.858 45.256 24.452 42.379 66.782 0.590 0.524 -0.257 0.072 0.333 0.628 1.085 0.738 -0.344 0.697 1.081 0.734 0.111 -0.268 0.293 473.53027 -0.00085 ... 132.355 14.198 83.319 47.763 98.546 88.808 37.711 16.229 15.798 70.113 -0.193 2.892 0.729 -4.353 2.467 0.419 0.230 0.712 -0.733 -1.141 -0.787 -0.223 -1.303 0.275 -0.981 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0004792374 ALAMDA = 0.10E-07 Constants (value,error,change): R( 3, 2) = 1.53725 +- 0.00935 -0.000212 R( 8, 3) = 1.55660 +- 0.00633 0.000089 R( 7, 3) = 1.54309 +- 0.00771 0.000143 R( 5, 3) = 1.52204 +- 0.00418 -0.000025 R( 4, 2) = 1.53002 +- 0.00310 0.000040 R( 2, 1) = 1.21177 +- 0.00192 -0.000007 R( 6, 4) = 1.54513 +- 0.00459 -0.000022 R( 9, 6) = 1.54727 +- 0.00504 0.000005 R(11, 7) = 1.54160 +- 0.00619 0.000014 R(10, 7) = 1.53393 +- 0.00509 0.000000 A( 8, 3, 2) = 102.64066 +- 0.53999 0.008747 A( 7, 3, 2) = 100.57527 +- 0.30943 0.002794 A( 5, 3, 2) = 113.58289 +- 0.56010 0.012801 A( 3, 2, 1) = 126.79806 +- 0.11511 -0.001980 A( 6, 4, 2) = 101.58995 +- 0.13823 -0.000870 A( 9, 6, 4) = 106.47708 +- 0.28200 0.001554 A(11, 7, 3) = 113.17898 +- 0.43787 -0.005945 A(10, 7, 3) = 114.08805 +- 0.57087 0.005762 D( 5, 3, 2, 1) = 16.28979 +- 0.36502 0.004049 D( 6, 4, 2, 5) = -13.44695 +- 0.32853 -0.004032 D( 7, 3, 2, 1) = 145.68700 +- 0.37697 0.005267 D( 8, 3, 2, 4) = 71.73482 +- 0.39745 -0.006326 D( 9, 6, 4, 2) = -72.33210 +- 0.18697 0.002256 D(10, 7, 3, 5) = -62.94586 +- 0.80681 0.015400 D(11, 7, 3, 5) = 60.41184 +- 0.77460 0.012710 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 1447.00656 B = 1183.39842 C = 1097.12973 I.a = 349.25827 I.b = 427.05737 I.c = 460.63742 Isot.species 2: A = 1444.70632 B = 1182.38744 C = 1096.42221 I.a = 349.81435 I.b = 427.42251 I.c = 460.93467 Isot.species 3: A = 1445.84717 B = 1180.46286 C = 1094.80956 I.a = 349.53833 I.b = 428.11937 I.c = 461.61362 Isot.species 4: A = 1446.69835 B = 1177.98220 C = 1092.56957 I.a = 349.33268 I.b = 429.02092 I.c = 462.56003 Isot.species 5: A = 1439.44674 B = 1180.99644 C = 1092.41976 I.a = 351.09254 I.b = 427.92594 I.c = 462.62346 Isot.species 6: A = 1434.54896 B = 1176.07835 C = 1096.22140 I.a = 352.29122 I.b = 429.71543 I.c = 461.01911 Isot.species 7: A = 1435.85919 B = 1178.83401 C = 1091.70332 I.a = 351.96976 I.b = 428.71092 I.c = 462.92706 Isot.species 8: A = 1431.90890 B = 1179.94596 C = 1088.51846 I.a = 352.94076 I.b = 428.30691 I.c = 464.28152 Isot.species 9: A = 1429.74564 B = 1173.91277 C = 1092.44975 I.a = 353.47477 I.b = 430.50814 I.c = 462.61076 Isot.species 10: A = 1427.71145 B = 1179.44004 C = 1087.85337 I.a = 353.97840 I.b = 428.49063 I.c = 464.56537 Isot.species 11: A = 1445.21219 B = 1168.66650 C = 1083.54689 I.a = 349.69191 I.b = 432.44074 I.c = 466.41176 Isot.species 12: A = 1446.24978 B = 1148.66453 C = 1067.25618 I.a = 349.44103 I.b = 439.97094 I.c = 473.53111 I.obs, I.obs-calc and derivatives: 349.26740 0.00913 ... 81.379 45.762 32.355 51.129 102.217 1.997 -2.303 39.559 63.938 6.739 0.202 -0.075 0.699 -4.412 1.835 -0.160 0.163 -0.250 -1.397 -1.967 -2.281 0.618 -0.998 0.453 -0.114 427.06864 0.01128 ... 86.503 33.232 125.141 20.810 21.075 77.853 42.619 24.421 42.826 66.266 0.564 0.495 -0.281 -0.056 0.290 0.587 1.068 0.727 -0.364 0.654 0.996 0.752 0.122 -0.243 0.294 460.64947 0.01205 ... 128.026 13.693 82.282 48.151 97.715 79.892 35.756 15.841 15.925 68.958 -0.219 2.820 0.687 -4.485 2.453 0.387 0.220 0.715 -0.758 -1.164 -0.829 -0.197 -1.299 0.285 -0.972 349.81540 0.00105 ... 82.113 45.768 32.499 50.936 102.457 1.931 -2.463 39.496 63.977 6.763 0.200 -0.082 0.699 -4.431 1.839 -0.161 0.164 -0.249 -1.394 -1.968 -2.280 0.614 -1.000 0.453 -0.112 427.42002 -0.00249 ... 85.869 33.555 125.650 20.305 20.714 77.868 42.946 24.788 43.377 66.140 0.560 0.480 -0.281 -0.017 0.287 0.589 1.068 0.735 -0.364 0.644 0.980 0.746 0.119 -0.245 0.290 460.93292 -0.00175 ... 128.496 13.387 82.287 48.595 98.647 79.789 35.607 15.382 15.409 69.014 -0.216 2.820 0.684 -4.540 2.468 0.388 0.226 0.714 -0.754 -1.150 -0.801 -0.196 -1.300 0.283 -0.966 349.53692 -0.00141 ... 81.123 45.912 32.149 51.137 102.377 2.118 -1.910 39.756 63.758 6.744 0.207 -0.083 0.704 -4.401 1.840 -0.153 0.155 -0.257 -1.404 -1.970 -2.285 0.614 -1.001 0.443 -0.109 428.11826 -0.00111 ... 87.736 33.043 126.566 20.953 20.841 77.918 41.962 24.250 42.575 66.297 0.562 0.520 -0.282 -0.084 0.281 0.578 1.066 0.720 -0.370 0.650 0.990 0.758 0.127 -0.238 0.295 461.61293 -0.00069 ... 128.307 13.844 83.820 47.858 97.387 80.044 35.456 16.004 16.191 68.627 -0.229 2.837 0.681 -4.485 2.449 0.379 0.221 0.721 -0.770 -1.180 -0.846 -0.193 -1.301 0.286 -0.973 349.33291 0.00023 ... 81.047 45.754 32.536 51.280 102.298 2.053 -2.155 39.550 63.932 6.590 0.201 -0.083 0.697 -4.407 1.838 -0.159 0.165 -0.246 -1.401 -1.966 -2.276 0.620 -0.999 0.451 -0.114 429.01885 -0.00208 ... 87.954 33.347 125.732 20.689 21.090 77.509 42.963 24.498 42.826 66.599 0.569 0.520 -0.268 -0.025 0.288 0.591 1.075 0.729 -0.360 0.658 0.999 0.748 0.123 -0.241 0.287 462.55951 -0.00052 ... 129.429 13.721 82.462 48.211 97.976 79.641 36.263 15.845 15.816 69.311 -0.210 2.843 0.697 -4.464 2.457 0.396 0.223 0.713 -0.747 -1.152 -0.818 -0.204 -1.299 0.283 -0.974 351.09245 -0.00009 ... 84.105 45.646 31.979 50.880 103.212 1.768 -3.461 39.610 63.999 7.367 0.207 -0.014 0.719 -4.559 1.867 -0.169 0.160 -0.263 -1.401 -1.985 -2.331 0.622 -0.983 0.474 -0.128 427.92503 -0.00091 ... 83.288 34.293 124.948 20.021 20.966 78.373 44.836 25.793 43.882 65.584 0.554 0.454 -0.288 0.049 0.308 0.595 1.052 0.737 -0.374 0.642 0.979 0.746 0.111 -0.261 0.289 462.62203 -0.00143 ... 129.232 12.495 81.659 49.650 101.253 80.031 36.207 14.522 14.889 68.965 -0.210 2.824 0.674 -4.669 2.525 0.384 0.225 0.706 -0.758 -1.150 -0.809 -0.183 -1.290 0.292 -0.962 352.28505 -0.00617 ... 81.819 48.561 33.010 51.229 102.438 2.012 -2.509 39.211 64.287 6.632 0.215 -0.097 0.684 -4.443 1.840 -0.161 0.166 -0.241 -1.375 -1.951 -2.304 0.654 -0.998 0.460 -0.113 429.71854 0.00312 ... 89.173 33.813 124.628 22.850 24.142 77.809 41.736 22.404 41.268 66.398 0.615 0.482 -0.309 -0.284 0.339 0.590 1.076 0.719 -0.320 0.722 1.054 0.807 0.123 -0.243 0.318 461.02078 0.00168 ... 125.901 15.973 83.165 46.215 94.863 80.014 36.494 17.554 17.804 68.722 -0.250 2.811 0.700 -4.288 2.409 0.384 0.212 0.729 -0.779 -1.217 -0.908 -0.221 -1.300 0.288 -0.994 351.96995 0.00019 ... 80.206 45.702 32.353 51.971 105.363 2.435 -1.301 39.626 63.890 6.192 0.206 -0.101 0.686 -4.442 1.846 -0.148 0.161 -0.241 -1.405 -1.954 -2.259 0.625 -1.001 0.440 -0.113 428.70905 -0.00187 ... 87.116 35.060 126.686 17.863 17.512 77.371 42.874 26.665 44.952 66.601 0.542 0.546 -0.235 0.084 0.219 0.570 1.068 0.741 -0.403 0.566 0.879 0.743 0.125 -0.222 0.250 462.92552 -0.00154 ... 132.037 11.880 80.454 50.914 101.661 79.781 35.304 13.782 13.730 69.716 -0.183 2.867 0.672 -4.772 2.483 0.402 0.220 0.683 -0.705 -1.072 -0.755 -0.190 -1.285 0.284 -0.948 352.93834 -0.00242 ... 84.275 45.256 33.867 50.117 102.461 1.546 -3.534 41.774 64.458 7.205 0.194 -0.033 0.734 -4.478 1.854 -0.199 0.181 -0.241 -1.464 -2.082 -2.369 0.629 -1.047 0.495 -0.137 428.30476 -0.00216 ... 85.579 31.357 122.998 24.222 25.409 78.444 44.633 23.677 40.453 65.818 0.588 0.443 -0.331 -0.219 0.370 0.652 1.060 0.710 -0.314 0.759 1.124 0.756 0.121 -0.272 0.339 464.28135 -0.00017 ... 126.307 15.324 82.629 45.371 96.542 80.266 37.920 19.492 18.453 68.703 -0.233 2.815 0.716 -4.378 2.496 0.411 0.199 0.724 -0.819 -1.284 -0.954 -0.206 -1.383 0.292 -1.001 353.47250 -0.00227 ... 80.587 46.299 31.918 51.109 102.638 2.375 -1.027 40.261 67.337 6.836 0.218 -0.092 0.724 -4.369 1.850 -0.137 0.145 -0.274 -1.425 -1.980 -2.294 0.607 -1.007 0.419 -0.104 430.50686 -0.00129 ... 91.732 30.511 125.916 24.551 24.798 77.510 40.147 21.240 41.619 67.196 0.590 0.561 -0.309 -0.402 0.330 0.574 1.146 0.684 -0.322 0.738 1.124 0.778 0.138 -0.225 0.337 462.60958 -0.00118 ... 124.174 16.540 86.467 43.965 93.156 80.028 36.739 19.060 20.784 67.819 -0.267 2.855 0.767 -4.156 2.389 0.369 0.242 0.765 -0.863 -1.286 -0.969 -0.202 -1.310 0.285 -1.070 353.97913 0.00073 ... 84.947 45.873 32.672 54.279 102.261 1.527 -3.425 39.470 63.964 7.251 0.195 -0.056 0.743 -4.461 1.827 -0.175 0.168 -0.254 -1.401 -1.984 -2.296 0.610 -0.997 0.465 -0.114 428.48865 -0.00198 ... 81.118 35.752 127.059 18.452 17.998 78.280 45.110 27.502 46.128 65.252 0.535 0.424 -0.271 0.256 0.266 0.600 1.051 0.768 -0.457 0.558 0.901 0.723 0.096 -0.261 0.263 464.56314 -0.00223 ... 131.604 11.367 81.560 55.291 103.115 79.485 34.445 12.631 12.552 69.320 -0.193 2.817 0.638 -4.843 2.533 0.391 0.249 0.697 -0.695 -1.058 -0.659 -0.179 -1.295 0.275 -0.925 349.69389 0.00198 ... 79.050 45.901 31.875 51.616 103.688 2.521 -0.942 39.639 63.785 6.353 0.205 -0.120 0.655 -4.423 1.878 -0.139 0.157 -0.253 -1.393 -1.957 -2.260 0.613 -1.014 0.448 -0.096 432.44121 0.00047 ... 90.516 33.152 128.218 20.000 19.284 77.738 40.436 24.418 43.211 70.732 0.546 0.563 -0.265 -0.083 0.244 0.552 1.068 0.765 -0.380 0.620 0.944 0.763 0.136 -0.224 0.282 466.40846 -0.00330 ... 130.396 13.592 84.263 48.123 97.648 80.330 34.941 15.782 15.710 73.083 -0.226 2.837 0.657 -4.542 2.451 0.377 0.207 0.748 -0.762 -1.179 -0.855 -0.193 -1.300 0.299 -0.961 349.44013 -0.00090 ... 82.328 45.688 33.802 50.792 101.682 1.754 -3.378 39.344 64.037 6.882 0.188 -0.054 0.706 -4.423 1.816 -0.182 0.185 -0.237 -1.407 -1.979 -2.309 0.630 -0.991 0.476 -0.128 439.97008 -0.00085 ... 89.233 33.454 126.550 21.420 23.042 86.858 45.256 24.452 42.379 66.781 0.590 0.524 -0.257 0.072 0.333 0.628 1.085 0.738 -0.344 0.697 1.081 0.734 0.111 -0.268 0.293 473.53027 -0.00085 ... 132.355 14.198 83.320 47.762 98.546 88.808 37.711 16.229 15.798 70.113 -0.193 2.892 0.729 -4.353 2.467 0.419 0.230 0.712 -0.733 -1.141 -0.787 -0.223 -1.303 0.275 -0.981 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0004792367 ALAMDA = 0.10E-08 Constants (value,error,change): R( 3, 2) = 1.53722 +- 0.00998 -0.000035 R( 8, 3) = 1.55661 +- 0.00646 0.000010 R( 7, 3) = 1.54311 +- 0.00809 0.000023 R( 5, 3) = 1.52203 +- 0.00422 -0.000001 R( 4, 2) = 1.53003 +- 0.00316 0.000006 R( 2, 1) = 1.21177 +- 0.00193 -0.000001 R( 6, 4) = 1.54512 +- 0.00462 -0.000004 R( 9, 6) = 1.54727 +- 0.00506 0.000002 R(11, 7) = 1.54160 +- 0.00627 0.000000 R(10, 7) = 1.53393 +- 0.00516 -0.000001 A( 8, 3, 2) = 102.64231 +- 0.56513 0.001654 A( 7, 3, 2) = 100.57578 +- 0.31915 0.000505 A( 5, 3, 2) = 113.58490 +- 0.59437 0.002009 A( 3, 2, 1) = 126.79777 +- 0.11898 -0.000298 A( 6, 4, 2) = 101.58986 +- 0.13905 -0.000090 A( 9, 6, 4) = 106.47713 +- 0.28313 0.000048 A(11, 7, 3) = 113.17831 +- 0.44768 -0.000667 A(10, 7, 3) = 114.08914 +- 0.58848 0.001088 D( 5, 3, 2, 1) = 16.29047 +- 0.37516 0.000683 D( 6, 4, 2, 5) = -13.44728 +- 0.33292 -0.000325 D( 7, 3, 2, 1) = 145.68741 +- 0.38474 0.000406 D( 8, 3, 2, 4) = 71.73363 +- 0.41392 -0.001194 D( 9, 6, 4, 2) = -72.33190 +- 0.18876 0.000207 D(10, 7, 3, 5) = -62.94373 +- 0.83733 0.002121 D(11, 7, 3, 5) = 60.41402 +- 0.81206 0.002180 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 1447.00656 B = 1183.39842 C = 1097.12973 I.a = 349.25827 I.b = 427.05737 I.c = 460.63742 Isot.species 2: A = 1444.70632 B = 1182.38743 C = 1096.42221 I.a = 349.81435 I.b = 427.42251 I.c = 460.93467 Isot.species 3: A = 1445.84717 B = 1180.46286 C = 1094.80956 I.a = 349.53833 I.b = 428.11937 I.c = 461.61362 Isot.species 4: A = 1446.69835 B = 1177.98220 C = 1092.56957 I.a = 349.33268 I.b = 429.02092 I.c = 462.56003 Isot.species 5: A = 1439.44674 B = 1180.99644 C = 1092.41976 I.a = 351.09254 I.b = 427.92594 I.c = 462.62346 Isot.species 6: A = 1434.54897 B = 1176.07835 C = 1096.22140 I.a = 352.29122 I.b = 429.71543 I.c = 461.01911 Isot.species 7: A = 1435.85919 B = 1178.83401 C = 1091.70332 I.a = 351.96976 I.b = 428.71092 I.c = 462.92706 Isot.species 8: A = 1431.90890 B = 1179.94596 C = 1088.51846 I.a = 352.94076 I.b = 428.30691 I.c = 464.28152 Isot.species 9: A = 1429.74564 B = 1173.91277 C = 1092.44975 I.a = 353.47477 I.b = 430.50814 I.c = 462.61076 Isot.species 10: A = 1427.71145 B = 1179.44004 C = 1087.85337 I.a = 353.97840 I.b = 428.49063 I.c = 464.56537 Isot.species 11: A = 1445.21219 B = 1168.66650 C = 1083.54689 I.a = 349.69191 I.b = 432.44074 I.c = 466.41176 Isot.species 12: A = 1446.24978 B = 1148.66453 C = 1067.25618 I.a = 349.44103 I.b = 439.97094 I.c = 473.53111 I.obs, I.obs-calc and derivatives: 349.26740 0.00913 ... 81.379 45.762 32.355 51.129 102.217 1.997 -2.303 39.559 63.938 6.739 0.202 -0.075 0.699 -4.412 1.835 -0.160 0.163 -0.250 -1.397 -1.967 -2.281 0.618 -0.998 0.453 -0.114 427.06864 0.01128 ... 86.503 33.232 125.142 20.810 21.075 77.853 42.619 24.421 42.826 66.266 0.564 0.495 -0.281 -0.056 0.290 0.587 1.068 0.727 -0.364 0.654 0.996 0.752 0.122 -0.243 0.294 460.64947 0.01205 ... 128.026 13.693 82.283 48.151 97.715 79.892 35.756 15.841 15.925 68.958 -0.219 2.820 0.687 -4.485 2.453 0.387 0.220 0.715 -0.758 -1.164 -0.829 -0.197 -1.299 0.285 -0.972 349.81540 0.00105 ... 82.113 45.768 32.499 50.936 102.457 1.931 -2.463 39.496 63.977 6.763 0.200 -0.082 0.699 -4.431 1.839 -0.161 0.164 -0.249 -1.394 -1.968 -2.280 0.614 -1.000 0.453 -0.112 427.42002 -0.00249 ... 85.869 33.555 125.650 20.305 20.714 77.868 42.946 24.788 43.377 66.140 0.560 0.480 -0.281 -0.017 0.287 0.589 1.068 0.735 -0.364 0.644 0.980 0.746 0.119 -0.245 0.290 460.93292 -0.00175 ... 128.496 13.387 82.287 48.595 98.647 79.789 35.607 15.382 15.409 69.014 -0.216 2.820 0.684 -4.540 2.468 0.388 0.226 0.714 -0.754 -1.150 -0.801 -0.196 -1.300 0.283 -0.966 349.53692 -0.00141 ... 81.123 45.912 32.149 51.137 102.377 2.118 -1.910 39.756 63.758 6.744 0.207 -0.083 0.704 -4.401 1.840 -0.153 0.155 -0.257 -1.404 -1.970 -2.285 0.614 -1.001 0.443 -0.109 428.11826 -0.00111 ... 87.736 33.043 126.566 20.953 20.841 77.918 41.962 24.250 42.575 66.297 0.562 0.520 -0.282 -0.084 0.281 0.578 1.066 0.720 -0.370 0.650 0.990 0.758 0.127 -0.238 0.295 461.61293 -0.00069 ... 128.307 13.844 83.820 47.858 97.387 80.044 35.456 16.004 16.191 68.627 -0.229 2.837 0.681 -4.485 2.449 0.379 0.221 0.721 -0.770 -1.180 -0.846 -0.193 -1.301 0.286 -0.973 349.33291 0.00023 ... 81.047 45.754 32.536 51.280 102.298 2.053 -2.155 39.550 63.932 6.590 0.201 -0.083 0.697 -4.407 1.838 -0.159 0.165 -0.246 -1.401 -1.966 -2.276 0.620 -0.999 0.451 -0.114 429.01885 -0.00208 ... 87.954 33.347 125.732 20.689 21.090 77.509 42.963 24.498 42.826 66.599 0.569 0.520 -0.268 -0.025 0.288 0.591 1.075 0.729 -0.360 0.658 0.999 0.748 0.123 -0.241 0.287 462.55951 -0.00052 ... 129.429 13.721 82.462 48.211 97.976 79.641 36.263 15.845 15.816 69.311 -0.210 2.843 0.697 -4.464 2.457 0.396 0.223 0.713 -0.747 -1.152 -0.818 -0.204 -1.299 0.283 -0.974 351.09245 -0.00009 ... 84.105 45.646 31.979 50.880 103.212 1.768 -3.461 39.610 63.999 7.367 0.207 -0.014 0.719 -4.559 1.867 -0.169 0.160 -0.263 -1.401 -1.985 -2.331 0.622 -0.983 0.474 -0.128 427.92503 -0.00091 ... 83.288 34.293 124.948 20.021 20.966 78.373 44.836 25.793 43.882 65.584 0.554 0.454 -0.288 0.049 0.308 0.595 1.052 0.737 -0.374 0.642 0.979 0.746 0.111 -0.261 0.289 462.62203 -0.00143 ... 129.232 12.495 81.659 49.650 101.253 80.031 36.207 14.522 14.889 68.965 -0.210 2.824 0.674 -4.669 2.525 0.384 0.225 0.706 -0.758 -1.150 -0.809 -0.183 -1.290 0.292 -0.962 352.28505 -0.00617 ... 81.819 48.561 33.010 51.229 102.438 2.012 -2.509 39.211 64.287 6.632 0.215 -0.097 0.684 -4.443 1.840 -0.161 0.166 -0.241 -1.375 -1.951 -2.304 0.654 -0.998 0.460 -0.113 429.71854 0.00312 ... 89.173 33.813 124.628 22.850 24.142 77.809 41.736 22.404 41.268 66.398 0.615 0.482 -0.309 -0.284 0.339 0.590 1.076 0.719 -0.320 0.722 1.054 0.807 0.123 -0.243 0.318 461.02078 0.00168 ... 125.901 15.973 83.165 46.215 94.863 80.014 36.494 17.554 17.804 68.722 -0.250 2.811 0.700 -4.288 2.409 0.384 0.212 0.729 -0.779 -1.217 -0.908 -0.221 -1.300 0.288 -0.994 351.96995 0.00019 ... 80.206 45.702 32.353 51.971 105.363 2.435 -1.301 39.626 63.890 6.192 0.206 -0.101 0.686 -4.442 1.846 -0.148 0.161 -0.241 -1.405 -1.954 -2.259 0.625 -1.001 0.440 -0.113 428.70905 -0.00187 ... 87.116 35.060 126.686 17.863 17.512 77.371 42.874 26.665 44.952 66.601 0.542 0.546 -0.235 0.084 0.219 0.570 1.068 0.741 -0.403 0.566 0.879 0.743 0.125 -0.222 0.250 462.92552 -0.00154 ... 132.038 11.880 80.454 50.914 101.661 79.781 35.304 13.781 13.730 69.716 -0.183 2.867 0.672 -4.772 2.483 0.402 0.220 0.683 -0.705 -1.072 -0.755 -0.190 -1.285 0.284 -0.948 352.93834 -0.00242 ... 84.275 45.256 33.867 50.117 102.461 1.546 -3.534 41.774 64.458 7.205 0.194 -0.033 0.734 -4.478 1.854 -0.199 0.181 -0.241 -1.464 -2.082 -2.369 0.629 -1.047 0.495 -0.137 428.30476 -0.00216 ... 85.579 31.357 122.998 24.222 25.409 78.444 44.633 23.677 40.453 65.818 0.588 0.443 -0.331 -0.219 0.370 0.652 1.060 0.710 -0.314 0.759 1.124 0.756 0.121 -0.272 0.339 464.28135 -0.00017 ... 126.307 15.324 82.629 45.371 96.542 80.266 37.920 19.492 18.453 68.703 -0.233 2.815 0.716 -4.378 2.496 0.411 0.199 0.724 -0.819 -1.284 -0.954 -0.206 -1.383 0.292 -1.001 353.47250 -0.00227 ... 80.587 46.299 31.918 51.109 102.638 2.375 -1.027 40.261 67.337 6.836 0.218 -0.092 0.724 -4.369 1.850 -0.137 0.145 -0.274 -1.425 -1.980 -2.294 0.607 -1.007 0.419 -0.104 430.50686 -0.00129 ... 91.732 30.511 125.916 24.551 24.798 77.510 40.147 21.240 41.619 67.196 0.590 0.560 -0.309 -0.402 0.330 0.574 1.146 0.684 -0.322 0.738 1.124 0.778 0.138 -0.225 0.337 462.60958 -0.00118 ... 124.174 16.540 86.467 43.965 93.156 80.028 36.739 19.060 20.784 67.819 -0.267 2.855 0.767 -4.156 2.389 0.369 0.242 0.765 -0.863 -1.286 -0.969 -0.202 -1.310 0.285 -1.070 353.97913 0.00073 ... 84.947 45.873 32.672 54.279 102.261 1.527 -3.425 39.470 63.964 7.251 0.195 -0.056 0.743 -4.461 1.827 -0.175 0.168 -0.254 -1.401 -1.984 -2.296 0.610 -0.997 0.465 -0.114 428.48865 -0.00198 ... 81.118 35.752 127.059 18.452 17.998 78.280 45.110 27.502 46.128 65.252 0.535 0.424 -0.271 0.256 0.266 0.600 1.051 0.768 -0.457 0.558 0.901 0.723 0.096 -0.261 0.263 464.56314 -0.00223 ... 131.604 11.367 81.560 55.291 103.115 79.485 34.445 12.631 12.552 69.320 -0.193 2.817 0.638 -4.843 2.533 0.391 0.249 0.697 -0.695 -1.058 -0.659 -0.179 -1.295 0.275 -0.925 349.69389 0.00198 ... 79.050 45.901 31.875 51.616 103.688 2.521 -0.942 39.639 63.785 6.353 0.205 -0.120 0.655 -4.423 1.878 -0.139 0.157 -0.253 -1.393 -1.957 -2.260 0.613 -1.014 0.448 -0.096 432.44121 0.00047 ... 90.516 33.152 128.218 20.000 19.284 77.738 40.436 24.418 43.211 70.732 0.546 0.563 -0.265 -0.083 0.244 0.552 1.068 0.765 -0.380 0.620 0.944 0.763 0.136 -0.224 0.282 466.40846 -0.00330 ... 130.396 13.592 84.263 48.123 97.648 80.330 34.941 15.782 15.710 73.083 -0.226 2.837 0.657 -4.542 2.451 0.377 0.207 0.748 -0.762 -1.179 -0.855 -0.193 -1.300 0.299 -0.961 349.44013 -0.00090 ... 82.328 45.688 33.802 50.792 101.682 1.754 -3.378 39.344 64.037 6.882 0.188 -0.054 0.706 -4.423 1.816 -0.182 0.185 -0.237 -1.407 -1.979 -2.309 0.630 -0.991 0.476 -0.128 439.97008 -0.00085 ... 89.233 33.454 126.550 21.419 23.042 86.858 45.256 24.452 42.379 66.781 0.590 0.524 -0.257 0.072 0.333 0.628 1.085 0.738 -0.344 0.697 1.081 0.734 0.111 -0.268 0.293 473.53027 -0.00085 ... 132.355 14.198 83.320 47.762 98.546 88.808 37.711 16.229 15.798 70.113 -0.193 2.892 0.729 -4.353 2.467 0.419 0.230 0.712 -0.733 -1.141 -0.787 -0.223 -1.303 0.275 -0.981 ______________________________________________________________________________ after: 7 iterations, ALAMDA= 0.10E-09 FINAL RESULTS OF LEAST SQUARES FIT: R( 3, 2) = 1.537218 +- 0.010057 C1.C2 R( 8, 3) = 1.556614 +- 0.006475 C1.C6 R( 7, 3) = 1.543110 +- 0.008138 C1.C7 R( 5, 3) = 1.522034 +- 0.004230 C1.C10 R( 4, 2) = 1.530026 +- 0.003172 C2.C3 R( 2, 1) = 1.211770 +- 0.001928 C2.O R( 6, 4) = 1.545123 +- 0.004628 C3.C4 R( 9, 6) = 1.547273 +- 0.005066 C4.C5 R(11, 7) = 1.541599 +- 0.006274 C7.C8 R(10, 7) = 1.533933 +- 0.005165 C7.C9 A( 8, 3, 2) = 102.642355 +- 0.568251 C2.C1.C6 A( 7, 3, 2) = 100.575787 +- 0.320322 C2.C1.C7 A( 5, 3, 2) = 113.584933 +- 0.598621 C2.C1.C10 A( 3, 2, 1) = 126.797759 +- 0.119454 C1.C2.O and at atom 4 A( 6, 4, 2) = 101.589863 +- 0.139150 C2.C3.C4 A( 9, 6, 4) = 106.477130 +- 0.283261 C3.C4.C5 A(11, 7, 3) = 113.178305 +- 0.448844 C1.C7.C8 A(10, 7, 3) = 114.089163 +- 0.590623 C1.C7.C9 D( 4, 2, 1, 3) = [-180.000000 ] FIXED C3.C2.O.C1 D( 5, 3, 2, 1) = 16.290487 +- 0.376402 C10.C1.C2.O D( 6, 4, 2, 5) = -13.447286 +- 0.333432 C4.C3.C2.C10 D( 7, 3, 2, 1) = 145.687416 +- 0.385646 C7.C1.C2.O D( 8, 3, 2, 4) = 71.733595 +- 0.415969 C6.C1.C2.C3 D( 9, 6, 4, 2) = -72.331892 +- 0.188970 C5.C4.C3.C2 D(10, 7, 3, 5) = -62.943703 +- 0.841068 C9.C7.C1.C10 D(11, 7, 3, 5) = 60.414052 +- 0.816670 C8.C7.C1.C10 Chi-squared = 0.0004792367 Deviation of fit = 0.006601 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 349.26740 349.25827 0.00913 1446.9687 1447.0066 -0.0378 1 b 427.06864 427.05737 0.01128 1183.3672 1183.3984 -0.0313 1 c 460.64947 460.63742 0.01205 1097.1010 1097.1297 -0.0287 2 a 349.81540 349.81435 0.00105 1444.7020 1444.7063 -0.0043 2 b 427.42002 427.42251 -0.00249 1182.3943 1182.3874 0.0069 2 c 460.93292 460.93467 -0.00175 1096.4264 1096.4222 0.0042 3 a 349.53692 349.53833 -0.00141 1445.8530 1445.8472 0.0058 3 b 428.11826 428.11937 -0.00111 1180.4659 1180.4629 0.0031 3 c 461.61293 461.61362 -0.00069 1094.8112 1094.8096 0.0016 4 a 349.33291 349.33268 0.00023 1446.6974 1446.6984 -0.0010 4 b 429.01885 429.02092 -0.00208 1177.9879 1177.9822 0.0057 4 c 462.55951 462.56003 -0.00052 1092.5708 1092.5696 0.0012 5 a 351.09245 351.09254 -0.00009 1439.4471 1439.4467 0.0004 5 b 427.92503 427.92594 -0.00091 1180.9990 1180.9964 0.0025 5 c 462.62203 462.62346 -0.00143 1092.4231 1092.4198 0.0034 6 a 352.28505 352.29122 -0.00617 1434.5741 1434.5490 0.0251 6 b 429.71854 429.71543 0.00312 1176.0698 1176.0783 -0.0085 6 c 461.02078 461.01911 0.00168 1096.2174 1096.2214 -0.0040 7 a 351.96995 351.96976 0.00019 1435.8584 1435.8592 -0.0008 7 b 428.70905 428.71092 -0.00187 1178.8391 1178.8340 0.0051 7 c 462.92552 462.92706 -0.00154 1091.7070 1091.7033 0.0036 8 a 352.93834 352.94076 -0.00242 1431.9187 1431.9089 0.0098 8 b 428.30476 428.30691 -0.00216 1179.9519 1179.9460 0.0059 8 c 464.28135 464.28152 -0.00017 1088.5189 1088.5185 0.0004 9 a 353.47250 353.47477 -0.00227 1429.7548 1429.7456 0.0092 9 b 430.50686 430.50814 -0.00129 1173.9163 1173.9128 0.0035 9 c 462.60958 462.61076 -0.00118 1092.4525 1092.4498 0.0028 10 a 353.97913 353.97840 0.00073 1427.7085 1427.7114 -0.0029 10 b 428.48865 428.49063 -0.00198 1179.4455 1179.4400 0.0055 10 c 464.56314 464.56537 -0.00223 1087.8586 1087.8534 0.0052 11 a 349.69389 349.69191 0.00198 1445.2040 1445.2122 -0.0082 11 b 432.44121 432.44074 0.00047 1168.6652 1168.6665 -0.0013 11 c 466.40846 466.41176 -0.00330 1083.5546 1083.5469 0.0077 12 a 349.44013 349.44103 -0.00090 1446.2535 1446.2498 0.0037 12 b 439.97008 439.97094 -0.00085 1148.6668 1148.6645 0.0022 12 c 473.53027 473.53111 -0.00085 1067.2581 1067.2562 0.0019 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 3, 2) 1.000 2: R( 8, 3) -0.363 1.000 3: R( 7, 3) -0.744 0.114 1.000 4: R( 5, 3) -0.074 -0.562 -0.146 1.000 5: R( 4, 2) -0.511 0.283 0.367 -0.099 1.000 6: R( 2, 1) 0.026 -0.236 -0.083 0.200 -0.542 1.000 7: R( 6, 4) 0.262 -0.147 -0.128 -0.009 -0.397 0.207 1.000 8: R( 9, 6) -0.133 0.203 0.004 -0.013 0.130 -0.029 -0.467 1.000 9: R(11, 7) 0.084 -0.011 -0.196 -0.060 -0.044 0.005 -0.022 0.130 10: R(10, 7) 0.005 0.080 0.192 -0.032 0.002 -0.015 0.194 -0.064 11: A( 8, 3, 2) -0.818 -0.046 0.702 0.321 0.387 -0.074 -0.293 0.090 12: A( 7, 3, 2) -0.521 0.310 -0.073 0.322 0.437 -0.160 -0.356 0.213 13: A( 5, 3, 2) -0.906 0.520 0.739 -0.272 0.453 -0.108 -0.148 0.053 14: A( 3, 2, 1) 0.587 -0.367 -0.612 0.435 0.033 -0.347 -0.080 -0.029 15: A( 6, 4, 2) 0.141 -0.020 -0.146 0.027 -0.101 -0.376 -0.390 0.366 16: A( 9, 6, 4) -0.001 -0.060 0.000 0.009 0.110 -0.060 -0.289 -0.479 17: A(11, 7, 3) 0.266 -0.478 -0.312 0.361 -0.158 0.132 0.002 -0.178 18: A(10, 7, 3) -0.508 0.160 0.051 0.080 0.303 -0.052 -0.327 0.114 19: D( 5, 3, 2, 1) -0.493 -0.412 0.622 0.252 0.294 0.004 -0.139 -0.029 20: D( 6, 4, 2, 5) 0.183 0.157 -0.240 -0.121 -0.170 0.039 -0.011 0.375 21: D( 7, 3, 2, 1) -0.113 0.664 0.128 -0.571 0.138 -0.202 0.016 0.148 22: D( 8, 3, 2, 4) 0.720 -0.280 -0.753 0.241 -0.328 0.095 0.291 -0.214 23: D( 9, 6, 4, 2) -0.218 0.016 0.175 0.068 0.156 -0.118 -0.214 -0.004 24: D(10, 7, 3, 5) -0.613 0.552 0.486 -0.257 0.333 -0.154 -0.064 0.125 25: D(11, 7, 3, 5) -0.771 0.443 0.315 -0.017 0.468 -0.118 -0.268 0.076 9 10 11 12 13 14 15 16 9: R(11, 7) 1.000 10: R(10, 7) -0.571 1.000 11: A( 8, 3, 2) -0.091 -0.081 1.000 12: A( 7, 3, 2) 0.212 -0.525 0.367 1.000 13: A( 5, 3, 2) -0.024 -0.045 0.620 0.380 1.000 14: A( 3, 2, 1) 0.016 0.055 -0.420 0.056 -0.715 1.000 15: A( 6, 4, 2) 0.038 -0.056 -0.077 0.106 -0.140 0.419 1.000 16: A( 9, 6, 4) -0.022 -0.100 0.000 0.026 0.004 0.019 -0.223 1.000 17: A(11, 7, 3) -0.627 0.161 -0.025 -0.111 -0.405 0.280 0.052 0.063 18: A(10, 7, 3) 0.396 -0.762 0.474 0.769 0.498 -0.293 0.013 0.094 19: D( 5, 3, 2, 1) -0.068 -0.059 0.688 0.022 0.355 -0.329 -0.116 0.143 20: D( 6, 4, 2, 5) 0.101 -0.029 -0.306 0.020 -0.087 0.176 0.305 -0.576 21: D( 7, 3, 2, 1) 0.501 0.021 -0.176 -0.021 0.303 -0.285 -0.083 0.046 22: D( 8, 3, 2, 4) 0.088 0.073 -0.760 -0.117 -0.729 0.705 0.059 0.147 23: D( 9, 6, 4, 2) -0.011 -0.075 0.295 0.131 0.132 -0.141 0.134 0.456 24: D(10, 7, 3, 5) 0.499 -0.110 0.347 0.302 0.700 -0.435 -0.095 -0.008 25: D(11, 7, 3, 5) 0.112 -0.478 0.527 0.827 0.778 -0.408 -0.027 0.040 17 18 19 20 21 22 23 24 17: A(11, 7, 3) 1.000 18: A(10, 7, 3) -0.105 1.000 19: D( 5, 3, 2, 1) 0.167 0.256 1.000 20: D( 6, 4, 2, 5) -0.110 -0.059 -0.612 1.000 21: D( 7, 3, 2, 1) -0.865 -0.028 -0.284 -0.054 1.000 22: D( 8, 3, 2, 4) 0.152 -0.407 -0.467 0.025 -0.053 1.000 23: D( 9, 6, 4, 2) -0.021 0.178 0.424 -0.738 0.147 -0.123 1.000 24: D(10, 7, 3, 5) -0.861 0.332 0.003 0.082 0.727 -0.437 0.057 1.000 25: D(11, 7, 3, 5) -0.200 0.846 0.214 -0.025 0.064 -0.504 0.120 0.492 25 25: D(11, 7, 3, 5) 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -2.542481 0.218642 -0.239266 15.9949150 2 -1.382256 -0.131006 -0.242662 12.0000000 3 -0.230246 0.492717 0.561627 12.0000000 4 -0.773898 -1.280696 -1.048325 12.0000000 5 -0.551006 1.874447 1.113460 12.0000000 6 0.707458 -1.214263 -0.614070 12.0000000 7 0.937743 0.313066 -0.430701 12.0000000 8 0.057547 -0.591204 1.641135 12.0000000 9 0.761863 -1.735842 0.841626 12.0000000 10 2.312969 0.664723 0.150712 12.0000000 11 0.761502 1.125711 -1.728805 12.0000000 12 -1.444577 1.827247 1.737628 1.0078250 13 -0.752662 2.582092 0.306591 1.0078250 14 0.274497 2.256603 1.715775 1.0078250 15 1.405711 -1.705094 -1.298440 1.0078250 16 -0.921496 -1.100416 -2.116203 1.0078250 17 -1.264730 -2.226650 -0.805623 1.0078250 18 1.781987 -1.902713 1.193713 1.0078250 19 0.234180 -2.688220 0.925238 1.0078250 20 -0.850476 -0.923162 2.150984 1.0078250 21 0.712601 -0.162348 2.403786 1.0078250 22 3.095968 0.382191 -0.557622 1.0078250 23 2.390313 1.741421 0.315648 1.0078250 24 2.523483 0.167070 1.096199 1.0078250 25 0.932605 2.186469 -1.533920 1.0078250 26 1.489661 0.805947 -2.475677 1.0078250 27 -0.233752 1.032772 -2.165970 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -2.54248 0.00053 0.21864 0.00323 -0.23927 0.00352 2 -1.38226 0.00167 -0.13101 0.00170 -0.24266 0.00221 3 -0.23025 0.01005 0.49272 0.00507 0.56163 0.00449 4 -0.77390 0.00300 -1.28070 0.00192 -1.04833 0.00255 5 -0.55101 0.00418 1.87445 0.00141 1.11346 0.00245 6 0.70746 0.00370 -1.21426 0.00213 -0.61407 0.00416 7 0.93774 0.00290 0.31307 0.00733 -0.43070 0.00602 8 0.05755 0.00975 -0.59120 0.00336 1.64113 0.00149 9 0.76186 0.00332 -1.73584 0.00148 0.84163 0.00247 10 2.31297 0.00110 0.66472 0.00359 0.15071 0.00477 11 0.76150 0.00311 1.12571 0.00215 -1.72880 0.00153 12 -1.44458 0.00488 1.82725 0.00872 1.73763 0.00569 13 -0.75266 0.01477 2.58209 0.00581 0.30659 0.00481 14 0.27450 0.00601 2.25660 0.01104 1.71577 0.00849 15 1.40571 0.00583 -1.70509 0.00438 -1.29844 0.00618 16 -0.92150 0.00482 -1.10042 0.00376 -2.11620 0.00228 17 -1.26473 0.00469 -2.22665 0.00191 -0.80562 0.00449 18 1.78199 0.00462 -1.90271 0.00503 1.19371 0.01199 19 0.23418 0.00561 -2.68822 0.00183 0.92524 0.01304 20 -0.85048 0.00932 -0.92316 0.00839 2.15098 0.00373 21 0.71260 0.01444 -0.16235 0.00565 2.40379 0.00296 22 3.09597 0.00429 0.38219 0.00673 -0.55762 0.00895 23 2.39031 0.00481 1.74142 0.00479 0.31565 0.01269 24 2.52348 0.00498 0.16707 0.01199 1.09620 0.00704 25 0.93261 0.01045 2.18647 0.00253 -1.53392 0.00512 26 1.48966 0.00719 0.80595 0.00514 -2.47568 0.00502 27 -0.23375 0.00462 1.03277 0.01028 -2.16597 0.00528 | | | 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 ______________________________________________________________________________