____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 14.VI.2021 Zbigniew KISIEL ______________________________________________________________________________ Based on reordered unscaled coordinates ______________________________________________________________________________ ! ! calculation =hf3c-118-1303-mp2.log Energy: -333838.0587603 ! ! NUMBER OF ATOMS = 20 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 1.224800 0.000000 0.000000 12.0000000 3 2 1 0 1.515715 125.464607 0.000000 12.0000000 4 3 2 1 1.409712 115.230335 -0.048028 15.9949150 5 2 3 4 1.116340 114.166580 179.604831 1.0078250 6 3 2 1 1.108860 106.627896 -125.297367 1.0078250 7 3 2 1 1.104855 107.180082 120.928474 1.0078250 8 4 3 2 0.991917 107.613530 -68.712285 1.0078250 9 1 2 3 2.915760 136.962630 -15.492736 15.9949150 10 9 1 2 0.973327 4.902742 -150.925426 1.0078250 11 9 10 1 0.977534 102.239548 -58.360939 1.0078250 12 9 1 2 2.689187 97.541387 87.752816 15.9949150 13 12 9 1 0.992809 6.198699 159.671708 1.0078250 14 12 13 9 0.964857 105.065183 118.278543 1.0078250 15 4 3 2 2.773877 122.228970 64.128434 15.9949150 16 15 4 3 0.981089 7.150191 109.619858 1.0078250 17 15 16 4 0.964835 105.159332 -153.204850 1.0078250 18 12 9 1 2.696303 92.985088 -32.404155 15.9949150 19 18 12 9 0.991302 6.239621 142.397178 1.0078250 20 18 19 12 0.965647 104.547052 -108.454665 1.0078250 ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting --------------------------------------------- TOTAL NUMBER OF STRUCTURAL PARAMETERS: 14 --------------------------------------------- Parameters to be fitted: R( 9, 1) = 2.915760 R(12, 9) = 2.689187 R(15, 4) = 2.773877 R(18,12) = 2.696303 A( 9, 1, 2) = 136.962630 A(12, 9, 1) = 97.541387 A(15, 4, 3) = 122.228970 A(18,12, 9) = 92.985088 D(18,12, 9, 1) = -32.404155 Fixed parameters: D( 9, 1, 2, 3) = -15.492736 D(12, 9, 1, 2) = 87.752816 D(15, 4, 3, 2) = 64.128434 D(14,12,13, 9) = 118.278543 D(20,18,19,12) = -108.454665 --------------------------------------------- ! !----------------------------------------------------------------------- ! Constants for the parent + the four single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! -------------------------------------------------------------------------------------- TOTAL NUMBER OF SPECTROSCOPIC CONSTANTS: 15 Isotopic B_expt Ib_expt dI dB dB_el B_corr Ib_corr species (or g_bb) -------------------------------------------------------------------------------------- A 1297.80223 389.41142 0.00000 0.00000 0.00000 1297.80223 389.41142 B 969.15791 521.46199 0.00000 0.00000 0.00000 969.15791 521.46199 C 826.20653 611.68605 0.00000 0.00000 0.00000 826.20653 611.68605 2 A 1266.39724 399.06831 0.00000 0.00000 0.00000 1266.39724 399.06831 B 963.95749 524.27520 0.00000 0.00000 0.00000 963.95749 524.27520 C 813.72927 621.06530 0.00000 0.00000 0.00000 813.72927 621.06530 3 A 1294.11140 390.52203 0.00000 0.00000 0.00000 1294.11140 390.52203 B 938.59288 538.44326 0.00000 0.00000 0.00000 938.59288 538.44326 C 802.63307 629.65137 0.00000 0.00000 0.00000 802.63307 629.65137 4 A 1279.65321 394.93435 0.00000 0.00000 0.00000 1279.65321 394.93435 B 957.52900 527.79499 0.00000 0.00000 0.00000 957.52900 527.79499 C 814.88756 620.18251 0.00000 0.00000 0.00000 814.88756 620.18251 5 A 1251.59498 403.78798 0.00000 0.00000 0.00000 1251.59498 403.78798 B 964.71969 523.86099 0.00000 0.00000 0.00000 964.71969 523.86099 C 810.22391 623.75228 0.00000 0.00000 0.00000 810.22391 623.75228 -------------------------------------------------------------------------------------- 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 ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 18 4 17.9991315 ! ! 18.O2 = atom 12 ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O3 = atom 9 ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 9 4 17.9991315 ! ! 18.O4 = atom 15 ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 15 4 17.9991315 ------------------------------------------------------- ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 1319.36476 B = 996.87953 C = 836.76929 I.a = 383.04722 I.b = 506.96097 I.c = 603.96458 Isot.species 2: A = 1287.88764 B = 991.44451 C = 824.10895 I.a = 392.40924 I.b = 509.74009 I.c = 613.24296 Isot.species 3: A = 1316.63124 B = 964.18991 C = 812.59685 I.a = 383.84249 I.b = 524.14883 I.c = 621.93080 Isot.species 4: A = 1300.84012 B = 984.92966 C = 826.03028 I.a = 388.50202 I.b = 513.11178 I.c = 611.81657 Isot.species 5: A = 1271.20818 B = 993.32910 C = 819.35787 I.a = 397.55802 I.b = 508.77299 I.c = 616.79887 I.obs, I.obs-calc and derivatives: 389.41142 6.36420 ... -26.292 81.800 82.422 47.150 0.512 -0.182 0.311 2.913 0.271 521.46199 14.50102 ... 150.632 86.109 -4.440 -12.939 5.433 6.221 1.026 1.364 -1.489 611.68605 7.72148 ... 127.561 148.279 82.593 10.883 2.905 4.605 -1.141 3.291 1.459 399.06831 6.65907 ... -26.843 82.214 83.937 52.881 0.424 -0.173 0.364 3.092 0.299 524.27520 14.53512 ... 150.415 90.835 -3.984 -16.748 5.576 6.420 0.994 1.504 -1.533 621.06530 7.82234 ... 127.338 156.127 82.437 13.500 2.810 4.865 -1.244 3.690 1.506 390.52203 6.67954 ... -25.174 78.741 83.310 48.102 0.461 -0.284 0.398 2.818 0.250 538.44326 14.29443 ... 154.273 95.349 -5.507 -12.775 5.644 6.520 0.884 1.406 -1.475 629.65137 7.72057 ... 132.241 154.281 82.429 11.953 3.074 4.790 -1.198 3.230 1.463 394.93435 6.43233 ... -26.540 88.988 81.117 46.062 0.575 -0.076 0.255 3.058 0.256 527.79499 14.68321 ... 154.317 79.206 -3.082 -11.789 5.542 6.043 1.177 1.196 -1.453 620.18251 8.36594 ... 131.916 149.218 80.593 13.157 3.016 4.518 -1.239 3.335 1.436 403.78798 6.22996 ... -28.294 82.339 90.548 47.937 0.540 -0.252 0.370 2.928 0.318 523.86099 15.08800 ... 150.694 89.724 -6.366 -11.554 5.488 6.313 0.957 1.488 -1.561 623.75228 6.95341 ... 124.888 147.683 91.830 9.513 2.956 4.479 -1.113 3.232 1.588 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 1297.33196 B = 968.43978 C = 826.16035 I.a = 389.55258 I.b = 521.84867 I.c = 611.72025 Isot.species 2: A = 1265.23430 B = 963.21158 C = 813.27097 I.a = 399.43512 I.b = 524.68120 I.c = 621.41528 Isot.species 3: A = 1294.39133 B = 937.13033 C = 802.23691 I.a = 390.43757 I.b = 539.28359 I.c = 629.96230 Isot.species 4: A = 1278.97138 B = 956.95396 C = 815.18275 I.a = 395.14489 I.b = 528.11214 I.c = 619.95793 Isot.species 5: A = 1250.73704 B = 964.29708 C = 809.82356 I.a = 404.06496 I.b = 524.09057 I.c = 624.06064 I.obs, I.obs-calc and derivatives: 389.41142 -0.14116 ... -26.338 84.165 81.837 49.215 0.591 -0.135 0.224 3.050 0.215 521.46199 -0.38668 ... 153.558 83.891 -2.035 -11.076 5.590 6.305 1.210 1.348 -1.639 611.68605 -0.03420 ... 131.179 151.606 80.476 12.183 2.845 4.785 -1.294 3.499 1.409 399.06831 -0.36680 ... -27.040 84.879 83.392 55.108 0.504 -0.126 0.264 3.242 0.243 524.27520 -0.40600 ... 153.477 88.330 -1.182 -15.009 5.736 6.497 1.185 1.477 -1.686 621.06530 -0.34998 ... 131.131 159.720 79.852 15.258 2.747 5.070 -1.398 3.926 1.432 390.52203 0.08445 ... -25.352 81.211 82.844 50.154 0.536 -0.242 0.309 2.955 0.194 538.44326 -0.84033 ... 157.456 93.127 -3.274 -10.852 5.803 6.620 1.071 1.394 -1.632 629.65137 -0.31094 ... 135.877 157.511 80.302 13.209 3.022 4.966 -1.351 3.429 1.422 394.93435 -0.21054 ... -26.432 91.323 80.499 48.153 0.653 -0.020 0.177 3.200 0.192 527.79499 -0.31715 ... 157.076 76.884 -0.271 -10.094 5.701 6.107 1.352 1.169 -1.586 620.18251 0.22458 ... 135.665 152.695 78.082 14.649 2.959 4.705 -1.389 3.547 1.378 403.78798 -0.27698 ... -28.473 85.088 89.858 49.838 0.632 -0.201 0.264 3.073 0.266 523.86099 -0.22958 ... 153.884 87.423 -4.444 -9.033 5.638 6.414 1.158 1.484 -1.736 623.75228 -0.30836 ... 128.388 150.660 90.273 10.245 2.893 4.637 -1.269 3.419 1.561 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 1.8223182454 ALAMDA = 0.10E-03 Constants (value,error,change): R( 9, 1) = 2.94909 +- 0.02543 0.033333 R(12, 9) = 2.69718 +- 0.03192 0.007990 R(15, 4) = 2.77778 +- 0.03802 0.003906 R(18,12) = 2.77042 +- 0.05641 0.074119 A( 9, 1, 2) = 137.63304 +- 0.96626 0.670415 A(12, 9, 1) = 97.63343 +- 0.76581 0.092046 A(15, 4, 3) = 123.29765 +- 1.89870 1.068682 A(18,12, 9) = 93.89353 +- 1.04193 0.908447 D(18,12, 9, 1) = -34.53772 +- 1.94529 -2.133569 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 1297.70843 B = 969.10366 C = 826.16489 I.a = 389.43957 I.b = 521.49118 I.c = 611.71688 Isot.species 2: A = 1265.83912 B = 963.91566 C = 813.43122 I.a = 399.24427 I.b = 524.29796 I.c = 621.29286 Isot.species 3: A = 1294.34534 B = 938.19295 C = 802.45718 I.a = 390.45145 I.b = 538.67279 I.c = 629.78938 Isot.species 4: A = 1279.49142 B = 957.45843 C = 814.78435 I.a = 394.98429 I.b = 527.83389 I.c = 620.26106 Isot.species 5: A = 1251.14824 B = 964.85090 C = 809.94504 I.a = 403.93216 I.b = 523.78975 I.c = 623.96704 I.obs, I.obs-calc and derivatives: 389.41142 -0.02815 ... -26.025 86.383 81.886 48.517 0.605 -0.089 0.190 3.037 0.135 521.46199 -0.02919 ... 154.411 79.317 -1.529 -10.274 5.621 6.283 1.223 1.258 -1.682 611.68605 -0.03083 ... 132.482 151.377 80.384 11.158 2.847 4.870 -1.314 3.507 1.266 399.06831 -0.17595 ... -26.743 87.231 83.429 54.333 0.520 -0.080 0.230 3.232 0.161 524.27520 -0.02275 ... 154.430 83.696 -0.639 -14.139 5.766 6.474 1.195 1.381 -1.738 621.06530 -0.22757 ... 132.520 159.391 79.723 14.155 2.752 5.159 -1.415 3.930 1.277 390.52203 0.07058 ... -25.032 83.292 82.963 49.521 0.547 -0.205 0.282 2.938 0.117 538.44326 -0.22953 ... 158.262 88.634 -2.824 -10.094 5.833 6.613 1.077 1.311 -1.679 629.65137 -0.13801 ... 137.081 157.157 80.254 12.151 3.025 5.050 -1.373 3.436 1.285 394.93435 -0.04994 ... -26.088 93.680 80.501 47.387 0.669 0.037 0.138 3.186 0.106 527.79499 -0.03890 ... 157.979 72.207 0.264 -9.185 5.732 6.072 1.365 1.082 -1.622 620.18251 -0.07856 ... 137.010 152.481 77.986 13.604 2.965 4.790 -1.406 3.553 1.239 403.78798 -0.14418 ... -28.174 87.459 89.897 49.084 0.646 -0.153 0.225 3.064 0.186 523.86099 0.07124 ... 154.775 82.669 -3.967 -8.168 5.669 6.395 1.178 1.389 -1.781 623.75228 -0.21476 ... 129.697 150.604 90.264 9.151 2.891 4.720 -1.294 3.433 1.419 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.2447325304 ALAMDA = 0.10E-04 Constants (value,error,change): R( 9, 1) = 2.99561 +- 0.01957 0.046516 R(12, 9) = 2.69009 +- 0.02656 -0.007090 R(15, 4) = 2.79755 +- 0.02760 0.019770 R(18,12) = 2.74842 +- 0.02679 -0.022003 A( 9, 1, 2) = 137.16417 +- 0.81929 -0.468873 A(12, 9, 1) = 96.44995 +- 0.57248 -1.183480 A(15, 4, 3) = 122.43290 +- 1.20604 -0.864751 A(18,12, 9) = 94.49484 +- 0.63343 0.601309 D(18,12, 9, 1) = -36.46763 +- 1.37459 -1.929905 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 1297.95230 B = 969.13638 C = 826.09884 I.a = 389.36640 I.b = 521.47357 I.c = 611.76579 Isot.species 2: A = 1266.34814 B = 963.98197 C = 813.47578 I.a = 399.08378 I.b = 524.26189 I.c = 621.25883 Isot.species 3: A = 1294.00927 B = 938.52906 C = 802.49530 I.a = 390.55285 I.b = 538.47988 I.c = 629.75946 Isot.species 4: A = 1279.62878 B = 957.57611 C = 814.65560 I.a = 394.94189 I.b = 527.76903 I.c = 620.35910 Isot.species 5: A = 1251.49860 B = 964.85347 C = 810.01538 I.a = 403.81908 I.b = 523.78835 I.c = 623.91286 I.obs, I.obs-calc and derivatives: 389.41142 0.04502 ... -26.507 87.992 81.319 47.691 0.689 -0.140 0.080 3.022 0.094 521.46199 -0.01159 ... 154.332 76.230 -0.551 -9.610 5.638 6.289 1.274 1.184 -1.711 611.68605 -0.07974 ... 132.767 152.219 80.496 9.769 2.773 4.938 -1.309 3.513 1.149 399.06831 -0.01547 ... -27.255 88.882 82.926 53.422 0.602 -0.134 0.119 3.218 0.120 524.27520 0.01332 ... 154.420 80.656 0.253 -13.427 5.784 6.479 1.240 1.302 -1.776 621.06530 -0.19353 ... 132.890 160.092 79.825 12.656 2.678 5.228 -1.404 3.931 1.149 390.52203 -0.03082 ... -25.530 84.713 82.577 48.775 0.624 -0.264 0.182 2.920 0.077 538.44326 -0.03662 ... 158.159 85.783 -2.039 -9.462 5.851 6.635 1.119 1.244 -1.712 629.65137 -0.10810 ... 137.263 157.950 80.395 10.715 2.953 5.117 -1.370 3.439 1.174 394.93435 -0.00754 ... -26.511 95.291 79.830 46.552 0.755 -0.009 0.028 3.169 0.061 527.79499 0.02596 ... 157.793 69.151 1.351 -8.514 5.750 6.071 1.411 1.012 -1.645 620.18251 -0.17659 ... 137.345 153.341 78.073 12.210 2.889 4.860 -1.398 3.559 1.123 403.78798 -0.03110 ... -28.795 89.536 89.194 48.107 0.741 -0.198 0.094 3.058 0.146 523.86099 0.07264 ... 154.821 78.963 -2.862 -7.321 5.672 6.394 1.250 1.301 -1.810 623.75228 -0.16058 ... 129.898 151.642 90.434 7.705 2.812 4.787 -1.296 3.443 1.299 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.1243082021 ALAMDA = 0.10E-05 Constants (value,error,change): R( 9, 1) = 3.03273 +- 0.01934 0.037119 R(12, 9) = 2.71413 +- 0.02706 0.024047 R(15, 4) = 2.81155 +- 0.02524 0.014000 R(18,12) = 2.72613 +- 0.02217 -0.022293 A( 9, 1, 2) = 136.06728 +- 0.83637 -1.096894 A(12, 9, 1) = 95.73489 +- 0.51431 -0.715065 A(15, 4, 3) = 122.67600 +- 1.10651 0.243095 A(18,12, 9) = 94.33492 +- 0.56875 -0.159924 D(18,12, 9, 1) = -38.08059 +- 1.29694 -1.612963 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 1297.99848 B = 969.09918 C = 826.27982 I.a = 389.35254 I.b = 521.49359 I.c = 611.63179 Isot.species 2: A = 1266.42148 B = 963.96869 C = 813.68077 I.a = 399.06067 I.b = 524.26912 I.c = 621.10231 Isot.species 3: A = 1293.95568 B = 938.52220 C = 802.65945 I.a = 390.56903 I.b = 538.48381 I.c = 629.63067 Isot.species 4: A = 1279.65186 B = 957.54199 C = 814.84734 I.a = 394.93477 I.b = 527.78783 I.c = 620.21312 Isot.species 5: A = 1251.56885 B = 964.81956 C = 810.20498 I.a = 403.79641 I.b = 523.80676 I.c = 623.76685 I.obs, I.obs-calc and derivatives: 389.41142 0.05888 ... -26.661 88.280 81.158 47.474 0.705 -0.147 0.060 3.026 0.093 521.46199 -0.03160 ... 154.223 75.853 -0.373 -9.461 5.635 6.289 1.287 1.174 -1.713 611.68605 0.05426 ... 132.618 152.298 80.512 9.564 2.757 4.942 -1.306 3.511 1.142 399.06831 0.00764 ... -27.425 89.200 82.778 53.184 0.618 -0.141 0.098 3.224 0.119 524.27520 0.00609 ... 154.321 80.248 0.414 -13.267 5.781 6.478 1.253 1.290 -1.779 621.06530 -0.03702 ... 132.744 160.158 79.839 12.435 2.661 5.231 -1.400 3.928 1.142 390.52203 -0.04700 ... -25.692 84.968 82.456 48.577 0.639 -0.274 0.163 2.923 0.076 538.44326 -0.04055 ... 158.053 85.454 -1.904 -9.326 5.848 6.638 1.131 1.235 -1.715 629.65137 0.02069 ... 137.103 158.031 80.412 10.506 2.938 5.120 -1.367 3.437 1.168 394.93435 -0.00042 ... -26.651 95.568 79.649 46.329 0.771 -0.016 0.009 3.173 0.059 527.79499 0.00716 ... 157.657 68.786 1.554 -8.365 5.748 6.070 1.423 1.002 -1.646 620.18251 -0.03061 ... 137.203 153.428 78.082 12.009 2.872 4.864 -1.395 3.557 1.117 403.78798 -0.00843 ... -28.977 89.916 88.998 47.861 0.760 -0.204 0.070 3.064 0.144 523.86099 0.05422 ... 154.735 78.481 -2.649 -7.138 5.666 6.392 1.267 1.290 -1.812 623.75228 -0.01457 ... 129.730 151.730 90.454 7.496 2.795 4.790 -1.293 3.441 1.292 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0173682509 ALAMDA = 0.10E-06 Constants (value,error,change): R( 9, 1) = 3.03568 +- 0.00680 0.002956 R(12, 9) = 2.72027 +- 0.01060 0.006137 R(15, 4) = 2.81163 +- 0.00951 0.000076 R(18,12) = 2.72501 +- 0.00847 -0.001113 A( 9, 1, 2) = 135.92419 +- 0.29586 -0.143089 A(12, 9, 1) = 95.67263 +- 0.19492 -0.062261 A(15, 4, 3) = 122.85051 +- 0.43590 0.174517 A(18,12, 9) = 94.22244 +- 0.22434 -0.112475 D(18,12, 9, 1) = -38.19385 +- 0.49698 -0.113257 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 1297.99227 B = 969.09981 C = 826.28210 I.a = 389.35441 I.b = 521.49325 I.c = 611.63011 Isot.species 2: A = 1266.41516 B = 963.97050 C = 813.68349 I.a = 399.06267 I.b = 524.26813 I.c = 621.10024 Isot.species 3: A = 1293.94599 B = 938.52403 C = 802.66135 I.a = 390.57195 I.b = 538.48276 I.c = 629.62918 Isot.species 4: A = 1279.64473 B = 957.54225 C = 814.85106 I.a = 394.93697 I.b = 527.78769 I.c = 620.21029 Isot.species 5: A = 1251.56387 B = 964.82089 C = 810.20724 I.a = 403.79802 I.b = 523.80604 I.c = 623.76511 I.obs, I.obs-calc and derivatives: 389.41142 0.05701 ... -26.671 88.292 81.150 47.467 0.706 -0.147 0.059 3.027 0.093 521.46199 -0.03127 ... 154.218 75.843 -0.366 -9.457 5.634 6.289 1.287 1.174 -1.713 611.68605 0.05594 ... 132.607 152.301 80.514 9.560 2.757 4.942 -1.305 3.510 1.142 399.06831 0.00565 ... -27.436 89.213 82.771 53.176 0.619 -0.141 0.097 3.224 0.120 524.27520 0.00708 ... 154.316 80.236 0.420 -13.262 5.781 6.478 1.253 1.290 -1.779 621.06530 -0.03494 ... 132.732 160.160 79.841 12.430 2.660 5.231 -1.400 3.928 1.142 390.52203 -0.04992 ... -25.702 84.979 82.449 48.571 0.640 -0.274 0.162 2.923 0.077 538.44326 -0.03950 ... 158.047 85.446 -1.899 -9.322 5.848 6.638 1.131 1.235 -1.715 629.65137 0.02219 ... 137.092 158.034 80.414 10.502 2.937 5.120 -1.367 3.437 1.168 394.93435 -0.00262 ... -26.660 95.580 79.640 46.322 0.772 -0.016 0.008 3.173 0.059 527.79499 0.00730 ... 157.650 68.776 1.561 -8.360 5.748 6.070 1.423 1.002 -1.646 620.18251 -0.02778 ... 137.193 153.430 78.084 12.004 2.871 4.864 -1.395 3.557 1.117 403.78798 -0.01004 ... -28.988 89.932 88.988 47.852 0.761 -0.204 0.069 3.065 0.145 523.86099 0.05495 ... 154.730 78.465 -2.640 -7.133 5.665 6.392 1.268 1.289 -1.812 623.75228 -0.01283 ... 129.718 151.732 90.455 7.492 2.795 4.790 -1.293 3.441 1.292 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0173213708 ALAMDA = 0.10E-07 Constants (value,error,change): R( 9, 1) = 3.03574 +- 0.00667 0.000059 R(12, 9) = 2.72053 +- 0.01059 0.000254 R(15, 4) = 2.81158 +- 0.00948 -0.000050 R(18,12) = 2.72497 +- 0.00848 -0.000040 A( 9, 1, 2) = 135.91903 +- 0.28995 -0.005156 A(12, 9, 1) = 95.67155 +- 0.19469 -0.001074 A(15, 4, 3) = 122.86181 +- 0.43645 0.011294 A(18,12, 9) = 94.21901 +- 0.22435 -0.003436 D(18,12, 9, 1) = -38.19162 +- 0.49514 0.002230 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 1297.99228 B = 969.09978 C = 826.28208 I.a = 389.35440 I.b = 521.49327 I.c = 611.63012 Isot.species 2: A = 1266.41516 B = 963.97053 C = 813.68349 I.a = 399.06267 I.b = 524.26811 I.c = 621.10024 Isot.species 3: A = 1293.94583 B = 938.52407 C = 802.66134 I.a = 390.57200 I.b = 538.48274 I.c = 629.62919 Isot.species 4: A = 1279.64471 B = 957.54222 C = 814.85112 I.a = 394.93697 I.b = 527.78770 I.c = 620.21024 Isot.species 5: A = 1251.56394 B = 964.82089 C = 810.20724 I.a = 403.79800 I.b = 523.80604 I.c = 623.76511 I.obs, I.obs-calc and derivatives: 389.41142 0.05702 ... -26.671 88.293 81.149 47.467 0.706 -0.147 0.059 3.027 0.093 521.46199 -0.03128 ... 154.217 75.842 -0.366 -9.457 5.634 6.289 1.287 1.174 -1.713 611.68605 0.05593 ... 132.606 152.301 80.514 9.560 2.756 4.942 -1.305 3.510 1.142 399.06831 0.00565 ... -27.436 89.214 82.770 53.176 0.619 -0.141 0.097 3.224 0.120 524.27520 0.00709 ... 154.316 80.235 0.420 -13.262 5.781 6.478 1.253 1.290 -1.779 621.06530 -0.03494 ... 132.732 160.160 79.841 12.430 2.660 5.231 -1.400 3.928 1.142 390.52203 -0.04997 ... -25.702 84.979 82.449 48.571 0.640 -0.274 0.162 2.923 0.077 538.44326 -0.03948 ... 158.047 85.445 -1.899 -9.322 5.848 6.638 1.131 1.235 -1.715 629.65137 0.02218 ... 137.092 158.034 80.414 10.501 2.937 5.120 -1.367 3.437 1.168 394.93435 -0.00262 ... -26.660 95.580 79.640 46.322 0.772 -0.016 0.008 3.173 0.059 527.79499 0.00729 ... 157.650 68.776 1.562 -8.360 5.748 6.070 1.424 1.002 -1.646 620.18251 -0.02774 ... 137.192 153.431 78.084 12.004 2.871 4.864 -1.395 3.557 1.117 403.78798 -0.01001 ... -28.988 89.933 88.987 47.852 0.761 -0.204 0.069 3.065 0.145 523.86099 0.05495 ... 154.730 78.464 -2.639 -7.132 5.665 6.392 1.268 1.289 -1.812 623.75228 -0.01283 ... 129.718 151.732 90.455 7.491 2.795 4.790 -1.293 3.441 1.292 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0173213650 ALAMDA = 0.10E-08 Constants (value,error,change): R( 9, 1) = 3.03575 +- 0.00667 0.000005 R(12, 9) = 2.72054 +- 0.01059 0.000010 R(15, 4) = 2.81158 +- 0.00948 -0.000001 R(18,12) = 2.72497 +- 0.00848 -0.000003 A( 9, 1, 2) = 135.91873 +- 0.28979 -0.000307 A(12, 9, 1) = 95.67152 +- 0.19474 -0.000037 A(15, 4, 3) = 122.86227 +- 0.43656 0.000462 A(18,12, 9) = 94.21887 +- 0.22438 -0.000142 D(18,12, 9, 1) = -38.19162 +- 0.49516 0.000002 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 1297.99229 B = 969.09978 C = 826.28208 I.a = 389.35440 I.b = 521.49327 I.c = 611.63012 Isot.species 2: A = 1266.41516 B = 963.97053 C = 813.68349 I.a = 399.06267 I.b = 524.26811 I.c = 621.10024 Isot.species 3: A = 1293.94582 B = 938.52408 C = 802.66134 I.a = 390.57200 I.b = 538.48273 I.c = 629.62919 Isot.species 4: A = 1279.64471 B = 957.54222 C = 814.85112 I.a = 394.93697 I.b = 527.78770 I.c = 620.21024 Isot.species 5: A = 1251.56394 B = 964.82089 C = 810.20724 I.a = 403.79799 I.b = 523.80604 I.c = 623.76511 I.obs, I.obs-calc and derivatives: 389.41142 0.05702 ... -26.671 88.293 81.149 47.466 0.706 -0.147 0.059 3.027 0.093 521.46199 -0.03128 ... 154.217 75.842 -0.366 -9.457 5.634 6.289 1.287 1.174 -1.713 611.68605 0.05593 ... 132.606 152.301 80.514 9.560 2.756 4.942 -1.305 3.510 1.142 399.06831 0.00565 ... -27.436 89.214 82.770 53.176 0.619 -0.141 0.097 3.224 0.120 524.27520 0.00709 ... 154.316 80.235 0.420 -13.262 5.781 6.478 1.253 1.290 -1.779 621.06530 -0.03494 ... 132.732 160.160 79.841 12.430 2.660 5.231 -1.400 3.928 1.142 390.52203 -0.04997 ... -25.702 84.979 82.449 48.571 0.640 -0.274 0.162 2.923 0.077 538.44326 -0.03947 ... 158.047 85.445 -1.899 -9.322 5.848 6.638 1.131 1.235 -1.715 629.65137 0.02218 ... 137.092 158.034 80.414 10.501 2.937 5.120 -1.367 3.437 1.168 394.93435 -0.00262 ... -26.660 95.580 79.640 46.322 0.772 -0.016 0.008 3.173 0.059 527.79499 0.00729 ... 157.650 68.776 1.562 -8.360 5.748 6.070 1.424 1.002 -1.646 620.18251 -0.02774 ... 137.192 153.431 78.084 12.004 2.871 4.864 -1.395 3.557 1.117 403.78798 -0.01001 ... -28.988 89.933 88.987 47.852 0.761 -0.204 0.069 3.065 0.145 523.86099 0.05495 ... 154.730 78.464 -2.639 -7.132 5.665 6.392 1.268 1.289 -1.812 623.75228 -0.01283 ... 129.718 151.732 90.455 7.491 2.795 4.790 -1.293 3.441 1.292 ______________________________________________________________________________ fit after: 7 iterations, ALAMDA= 0.10E-07 FINAL RESULTS OF LEAST SQUARES FIT: R( 9, 1) = 3.035748 +- 0.006671 O3-O6 2.9158 R(12, 9) = 2.720536 +- 0.010592 O2-O3 2.6892 R(15, 4) = 2.811577 +- 0.009480 O4-O5 2.7739 R(18,12) = 2.724969 +- 0.008482 O1-O2 2.6963 A( 9, 1, 2) = 135.918726 +- 0.289788 O3-O6-C 136.96 A(12, 9, 1) = 95.671515 +- 0.194751 O2-O3-O6 97.54 A(15, 4, 3) = 122.862270 +- 0.436577 O4-O5-C 122.23 A(18,12, 9) = 94.218867 +- 0.224388 O1-O2-O3 92.99 D( 9, 1, 2, 3) = [ -15.492736 ] FIXED D(12, 9, 1, 2) = [ 87.752816 ] FIXED D(15, 4, 3, 2) = [ 64.128434 ] FIXED D(18,12, 9, 1) = -38.191616 +- 0.495168 O1-O2-O3-O6 -32.40 D(14,12,13, 9) = [ 118.278543 ] FIXED D(20,18,19,12) = [-108.454665 ] FIXED Chi-squared = 0.0173213650 = Sum( (Iobs-calc)**2 ) Deviation of fit = 0.053730 uA^2 = Sqrt(Chisq/Ndegf), Ndegf= 6 Note that the fit is to moments of inertia but it also corresponds to: Deviation of fit = 0.125034 MHz = Sqrt( Sum( (Bo-c)**2 )/Ndegf ) Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 389.41142 389.35440 0.05702 1297.80223 1297.99229 -0.19006 1 b 521.46199 521.49327 -0.03128 969.15791 969.09978 0.05813 1 c 611.68605 611.63012 0.05593 826.20653 826.28208 -0.07555 2 a 399.06831 399.06267 0.00565 1266.39724 1266.41516 -0.01792 2 b 524.27520 524.26811 0.00709 963.95749 963.97053 -0.01304 2 c 621.06530 621.10024 -0.03494 813.72927 813.68349 0.04578 3 a 390.52203 390.57200 -0.04997 1294.11140 1293.94582 0.16558 3 b 538.44326 538.48273 -0.03947 938.59288 938.52408 0.06880 3 c 629.65137 629.62919 0.02218 802.63307 802.66134 -0.02827 4 a 394.93435 394.93697 -0.00262 1279.65321 1279.64471 0.00850 4 b 527.79499 527.78770 0.00729 957.52900 957.54222 -0.01322 4 c 620.18251 620.21024 -0.02774 814.88756 814.85112 0.03644 5 a 403.78798 403.79799 -0.01001 1251.59498 1251.56394 0.03104 5 b 523.86099 523.80604 0.05495 964.71969 964.82089 -0.10120 5 c 623.75228 623.76511 -0.01283 810.22391 810.20724 0.01667 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 9, 1) 1.000 2: R(12, 9) 0.441 1.000 3: R(15, 4) 0.333 -0.399 1.000 4: R(18,12) -0.314 -0.478 0.315 1.000 5: A( 9, 1, 2) -0.752 -0.534 -0.456 0.138 1.000 6: A(12, 9, 1) -0.571 -0.526 0.409 0.695 0.049 1.000 7: A(15, 4, 3) 0.117 0.789 -0.670 -0.489 -0.259 -0.356 1.000 8: A(18,12, 9) -0.300 -0.431 -0.443 -0.360 0.651 -0.259 -0.028 1.000 9: D(18,12, 9, 1) -0.640 0.123 -0.880 -0.092 0.611 -0.034 0.571 0.441 9 9: D(18,12, 9, 1) 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 1.036208 0.057184 -1.694739 15.9949150 2 2.039027 0.439406 -1.104487 12.0000000 3 2.185125 0.550703 0.400059 12.0000000 4 1.048307 0.173930 1.143683 15.9949150 5 2.946809 0.748614 -1.675922 1.0078250 6 2.498582 1.592969 0.612181 1.0078250 7 3.029744 -0.097728 0.694780 1.0078250 8 0.343191 0.851644 0.978115 1.0078250 9 -1.505421 -1.423044 -0.943200 15.9949150 10 -0.698070 -0.981417 -1.260243 1.0078250 11 -1.171521 -1.949822 -0.190480 1.0078250 12 -2.911492 0.797123 -0.239540 15.9949150 13 -2.493069 -0.062436 -0.507402 1.0078250 14 -3.445702 1.063013 -0.997743 1.0078250 15 0.030814 -2.447062 1.152374 15.9949150 16 0.420550 -1.553744 1.264734 1.0078250 17 -0.223519 -2.724924 2.040639 1.0078250 18 -0.773618 2.030797 0.915017 15.9949150 19 -1.580839 1.679474 0.459334 1.0078250 20 -1.116722 2.517610 1.675127 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC MASS 1 1.03621 0.01372 0.05718 0.01081 -1.69474 0.00128 15.994915 2 2.03903 0.01034 0.43941 0.00986 -1.10449 0.00834 12.000000 3 2.18512 0.00214 0.55070 0.00921 0.40006 0.00953 12.000000 4 1.04831 0.00788 0.17393 0.01297 1.14368 0.00205 15.994915 5 2.94681 0.01559 0.74861 0.01632 -1.67592 0.01501 1.007825 6 2.49858 0.00425 1.59297 0.01089 0.61218 0.01535 1.007825 7 3.02974 0.00536 -0.09773 0.01252 0.69478 0.01602 1.007825 8 0.34319 0.00517 0.85164 0.01216 0.97811 0.00968 1.007825 9 -1.50542 0.00744 -1.42304 0.00617 -0.94320 0.01103 15.994915 10 -0.69807 0.00813 -0.98142 0.00706 -1.26024 0.00753 1.007825 11 -1.17152 0.00708 -1.94982 0.00665 -0.19048 0.01542 1.007825 12 -2.91149 0.00484 0.79712 0.01310 -0.23954 0.01483 15.994915 13 -2.49307 0.00367 -0.06244 0.01152 -0.50740 0.00796 1.007825 14 -3.44570 0.00757 1.06301 0.01474 -0.99774 0.01831 1.007825 15 0.03081 0.02421 -2.44706 0.00387 1.15237 0.00631 15.994915 16 0.42055 0.01912 -1.55374 0.00488 1.26473 0.00380 1.007825 17 -0.22352 0.03124 -2.72492 0.00753 2.04064 0.00672 1.007825 18 -0.77362 0.00982 2.03080 0.00511 0.91502 0.00316 15.994915 19 -1.58084 0.00848 1.67947 0.00620 0.45933 0.00678 1.007825 20 -1.11672 0.01282 2.51761 0.00680 1.67513 0.00590 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 ______________________________________________________________________________