____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 14.VI.2021 Zbigniew KISIEL ______________________________________________________________________________ Based on reordered unscaled coordinates ______________________________________________________________________________ ! ! calculation = reordered G + 9<->12 switch: hf3c-94-2886-mp2.log ! Energy: -286114.3825869 ! NUMBER OF ATOMS = 17 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 1.223806 0.000000 0.000000 12.0000000 3 2 1 0 1.516868 124.923290 0.000000 12.0000000 4 3 2 1 1.411900 115.062252 -2.795169 15.9949150 5 2 3 4 1.117164 114.212028 177.691107 1.0078250 6 3 2 1 1.109051 106.793928 122.530840 1.0078250 7 3 2 1 1.104466 107.449612 -123.482631 1.0078250 8 4 3 2 0.991146 108.003577 64.203781 1.0078250 9 4 3 2 2.790707 121.495959 -42.963951 15.9949150 10 9 4 3 0.981648 8.024597 -79.429358 1.0078250 11 9 10 4 0.965003 105.044590 123.845152 1.0078250 12 9 4 3 2.812404 84.267870 90.012375 15.9949150 13 12 9 4 0.980328 12.549394 155.569927 1.0078250 14 12 13 9 0.969749 101.521194 -50.212395 1.0078250 15 12 9 4 2.714676 89.490504 20.080483 15.9949150 16 15 12 9 0.991784 8.813725 137.808284 1.0078250 17 15 16 12 0.965002 105.599329 151.398084 1.0078250 ! ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting --------------------------------------------- TOTAL NUMBER OF STRUCTURAL PARAMETERS: 14 --------------------------------------------- Parameters to be fitted: R( 9, 4) = 2.790707 R(12, 9) = 2.812404 R(15,12) = 2.714676 A( 9, 4, 3) = 121.495959 A(12, 9, 4) = 84.267870 A(15,12, 9) = 89.490504 D(12, 9, 4, 3) = 90.012375 D(15,12, 9, 4) = 20.080483 Fixed parameters: D( 9, 4, 3, 2) = -42.963951 D(10, 9, 4, 3) = -79.429358 D(14,12,13, 9) = -50.212395 D(13,12, 9, 4) = 155.569927 D(17,15,16,12) = 151.398084 D( 4, 3, 2, 1) = -2.795169 --------------------------------------------- ! !----------------------------------------------------------------------- ! Constants for the parent + the two single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! -------------------------------------------------------------------------------------- TOTAL NUMBER OF SPECTROSCOPIC CONSTANTS: 12 Isotopic B_expt Ib_expt dI dB dB_el B_corr Ib_corr species (or g_bb) -------------------------------------------------------------------------------------- A 1947.22001 259.53873 0.00000 0.00000 0.00000 1947.22001 259.53873 B 1338.57401 377.55029 0.00000 0.00000 0.00000 1338.57401 377.55029 C 1269.99199 397.93874 0.00000 0.00000 0.00000 1269.99199 397.93874 2 A 1893.84480 266.85345 0.00000 0.00000 0.00000 1893.84480 266.85345 B 1323.05480 381.97889 0.00000 0.00000 0.00000 1323.05480 381.97889 C 1233.47380 409.72010 0.00000 0.00000 0.00000 1233.47380 409.72010 3 A 1931.35690 261.67044 0.00000 0.00000 0.00000 1931.35690 261.67044 B 1302.22440 388.08903 0.00000 0.00000 0.00000 1302.22440 388.08903 C 1239.32414 407.78598 0.00000 0.00000 0.00000 1239.32414 407.78598 4 A 1886.65920 267.86979 0.00000 0.00000 0.00000 1886.65920 267.86979 B 1326.54910 380.97271 0.00000 0.00000 0.00000 1326.54910 380.97271 C 1246.87760 405.31565 0.00000 0.00000 0.00000 1246.87760 405.31565 -------------------------------------------------------------------------------------- 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 9 (previously 12) ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 9 4 17.9991315 ! ! 18.O2 = atom 12 (previously 9) ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O3 = atom 15 ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 15 4 17.9991315 ------------------------------------------------------- ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 1985.36079 B = 1385.71649 C = 1297.66919 I.a = 254.55273 I.b = 364.70592 I.c = 389.45134 Isot.species 2: A = 1926.98522 B = 1372.63211 C = 1262.06347 I.a = 262.26408 I.b = 368.18242 I.c = 400.43867 Isot.species 3: A = 1974.38906 B = 1344.51839 C = 1263.72147 I.a = 255.96729 I.b = 375.88107 I.c = 399.91329 Isot.species 4: A = 1923.10063 B = 1375.60314 C = 1272.34651 I.a = 262.79384 I.b = 367.38722 I.c = 397.20234 I.obs, I.obs-calc and derivatives: 259.53873 4.98600 ... -10.454 64.290 56.290 -0.181 -0.184 1.971 0.158 1.016 377.55029 12.84437 ... 106.659 34.889 8.151 2.211 3.777 -0.178 2.903 2.128 397.93874 8.48739 ... 110.093 105.327 16.185 2.693 5.104 3.077 2.056 0.892 266.85345 4.58936 ... -11.895 72.262 55.628 -0.255 -0.046 2.120 0.215 1.109 381.97889 13.79647 ... 111.794 28.223 11.583 2.334 3.536 -0.271 2.866 2.046 409.72010 9.28144 ... 114.620 107.420 15.326 2.837 5.057 3.100 1.948 0.812 261.67044 5.70315 ... -9.933 63.093 56.744 -0.128 -0.265 1.922 0.166 1.047 388.08903 12.20797 ... 108.960 39.368 10.403 2.226 4.030 -0.161 3.084 2.175 407.78598 7.87269 ... 114.327 109.837 15.422 2.791 5.347 3.024 2.051 0.745 267.86979 5.07595 ... -10.820 64.813 62.032 -0.188 -0.225 2.096 0.140 1.029 380.97271 13.58550 ... 106.732 41.174 0.694 2.331 4.043 -0.134 2.725 2.123 405.31565 8.11331 ... 106.934 106.180 25.546 2.493 5.118 3.359 2.454 1.254 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 1948.22542 B = 1336.62005 C = 1268.11017 I.a = 259.40479 I.b = 378.10222 I.c = 398.52926 Isot.species 2: A = 1893.37483 B = 1322.01255 C = 1232.21932 I.a = 266.91968 I.b = 382.28004 I.c = 410.13722 Isot.species 3: A = 1934.08618 B = 1298.89012 C = 1236.54174 I.a = 261.30118 I.b = 389.08527 I.c = 408.70356 Isot.species 4: A = 1886.67601 B = 1325.63345 C = 1243.96555 I.a = 267.86741 I.b = 381.23586 I.c = 406.26448 I.obs, I.obs-calc and derivatives: 259.53873 0.13394 ... -10.787 67.574 57.699 -0.293 -0.097 1.975 0.148 1.059 377.55029 -0.55193 ... 114.178 26.651 14.544 2.188 3.720 -0.328 2.968 2.275 397.93874 -0.59052 ... 116.181 100.979 12.239 2.827 5.283 3.066 1.966 1.081 266.85345 -0.06624 ... -12.141 75.389 57.087 -0.371 0.058 2.120 0.220 1.166 381.97889 -0.30115 ... 119.519 20.283 17.531 2.332 3.468 -0.411 2.902 2.160 409.72010 -0.41712 ... 120.715 103.079 11.703 2.957 5.226 3.090 1.873 1.013 261.67044 0.36926 ... -10.379 66.461 58.269 -0.241 -0.194 1.918 0.154 1.093 388.08903 -0.99623 ... 116.349 30.684 17.999 2.179 3.984 -0.279 3.190 2.348 407.78598 -0.91758 ... 120.765 105.623 10.141 2.949 5.551 2.992 1.919 0.897 267.86979 0.00239 ... -11.192 68.277 63.459 -0.300 -0.137 2.108 0.127 1.068 380.97271 -0.26315 ... 114.781 34.049 4.607 2.346 4.024 -0.331 2.703 2.240 405.31565 -0.94882 ... 112.876 100.072 24.417 2.587 5.252 3.374 2.456 1.512 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 3.8806437327 ALAMDA = 0.10E-03 Constants (value,error,change): R( 9, 4) = 2.83014 +- 0.07733 0.039437 R(12, 9) = 2.82872 +- 0.06426 0.016321 R(15,12) = 2.75527 +- 0.07828 0.040592 A( 9, 4, 3) = 125.22045 +- 2.92884 3.724486 A(12, 9, 4) = 83.35273 +- 1.83133 -0.915135 A(15,12, 9) = 88.56872 +- 1.64506 -0.921787 D(12, 9, 4, 3) = 87.57160 +- 2.58854 -2.440779 D(15,12, 9, 4) = 24.73043 +- 2.27802 4.649950 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 1948.02158 B = 1338.82227 C = 1269.83465 I.a = 259.43194 I.b = 377.48028 I.c = 397.98805 Isot.species 2: A = 1894.17365 B = 1323.18515 C = 1233.20031 I.a = 266.80712 I.b = 381.94127 I.c = 409.81097 Isot.species 3: A = 1932.62865 B = 1302.39110 C = 1238.95525 I.a = 261.49825 I.b = 388.03936 I.c = 407.90740 Isot.species 4: A = 1886.64712 B = 1326.72575 C = 1246.60975 I.a = 267.87151 I.b = 380.92199 I.c = 405.40274 I.obs, I.obs-calc and derivatives: 259.53873 0.10680 ... -10.993 69.653 57.628 -0.342 -0.026 1.953 0.151 1.053 377.55029 0.07001 ... 115.444 21.786 18.519 2.113 3.607 -0.351 3.039 2.300 397.93874 -0.04931 ... 117.248 99.263 9.013 2.879 5.319 2.971 1.851 1.091 266.85345 0.04633 ... -12.334 77.465 56.999 -0.423 0.143 2.095 0.233 1.169 381.97889 0.03763 ... 120.995 15.702 20.628 2.281 3.353 -0.440 2.932 2.156 409.72010 -0.09086 ... 121.654 101.174 9.357 2.989 5.249 3.005 1.789 1.042 261.67044 0.17219 ... -10.624 68.560 58.255 -0.290 -0.132 1.892 0.152 1.083 388.08903 0.04967 ... 117.505 25.921 22.271 2.096 3.885 -0.276 3.270 2.378 407.78598 -0.12142 ... 121.893 103.565 6.522 3.006 5.583 2.878 1.795 0.905 267.86979 -0.00171 ... -11.410 70.449 63.353 -0.348 -0.067 2.087 0.129 1.061 380.97271 0.05073 ... 116.121 28.637 8.153 2.267 3.909 -0.407 2.765 2.275 405.31565 -0.08709 ... 113.991 98.692 21.719 2.641 5.288 3.318 2.351 1.515 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0875755643 ALAMDA = 0.10E-04 Constants (value,error,change): R( 9, 4) = 2.82828 +- 0.03010 -0.001868 R(12, 9) = 2.82518 +- 0.01716 -0.003542 R(15,12) = 2.73294 +- 0.01783 -0.022323 A( 9, 4, 3) = 126.64773 +- 1.10760 1.427282 A(12, 9, 4) = 82.44265 +- 0.55424 -0.910082 A(15,12, 9) = 88.96034 +- 0.28213 0.391618 D(12, 9, 4, 3) = 86.79622 +- 0.81229 -0.775373 D(15,12, 9, 4) = 25.94337 +- 0.48893 1.212941 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 1947.75755 B = 1338.79474 C = 1270.06386 I.a = 259.46710 I.b = 377.48805 I.c = 397.91622 Isot.species 2: A = 1893.91764 B = 1323.17005 C = 1233.41116 I.a = 266.84318 I.b = 381.94562 I.c = 409.74091 Isot.species 3: A = 1931.73110 B = 1302.39586 C = 1239.25626 I.a = 261.61975 I.b = 388.03794 I.c = 407.80832 Isot.species 4: A = 1886.74164 B = 1326.67665 C = 1246.81342 I.a = 267.85809 I.b = 380.93609 I.c = 405.33652 I.obs, I.obs-calc and derivatives: 259.53873 0.07163 ... -10.826 70.366 57.369 -0.375 -0.017 1.958 0.110 1.029 377.55029 0.06225 ... 114.989 21.684 18.563 2.040 3.621 -0.346 3.031 2.293 397.93874 0.02252 ... 116.139 99.310 8.672 2.834 5.304 2.963 1.898 1.108 266.85345 0.01026 ... -12.176 78.164 56.756 -0.457 0.153 2.100 0.195 1.146 381.97889 0.03327 ... 120.579 15.627 20.551 2.210 3.368 -0.436 2.918 2.146 409.72010 -0.02081 ... 120.535 101.218 9.111 2.940 5.233 2.998 1.840 1.061 261.67044 0.05069 ... -10.485 69.252 58.026 -0.324 -0.126 1.896 0.109 1.060 388.08903 0.05109 ... 116.986 25.794 22.458 2.018 3.898 -0.266 3.270 2.374 407.78598 -0.02234 ... 120.811 103.706 6.010 2.962 5.574 2.867 1.838 0.920 267.86979 0.01170 ... -11.201 71.146 63.055 -0.379 -0.058 2.092 0.085 1.034 380.97271 0.03663 ... 115.541 28.698 8.244 2.186 3.927 -0.401 2.762 2.275 405.31565 -0.02087 ... 112.933 98.597 21.319 2.596 5.267 3.309 2.394 1.527 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0187502411 ALAMDA = 0.10E-05 Constants (value,error,change): R( 9, 4) = 2.79778 +- 0.02513 -0.030495 R(12, 9) = 2.83753 +- 0.01047 0.012345 R(15,12) = 2.72629 +- 0.00978 -0.006653 A( 9, 4, 3) = 127.90034 +- 0.93597 1.252612 A(12, 9, 4) = 82.05109 +- 0.32430 -0.391568 A(15,12, 9) = 88.78424 +- 0.17364 -0.176100 D(12, 9, 4, 3) = 87.56624 +- 0.57803 0.770013 D(15,12, 9, 4) = 25.85254 +- 0.26870 -0.090836 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 1947.54591 B = 1338.65690 C = 1270.09341 I.a = 259.49530 I.b = 377.52691 I.c = 397.90696 Isot.species 2: A = 1893.75930 B = 1323.04006 C = 1233.45720 I.a = 266.86549 I.b = 381.98315 I.c = 409.72561 Isot.species 3: A = 1931.31906 B = 1302.24597 C = 1239.28524 I.a = 261.67557 I.b = 388.08261 I.c = 407.79878 Isot.species 4: A = 1886.59259 B = 1326.53387 C = 1246.84102 I.a = 267.87925 I.b = 380.97709 I.c = 405.32755 I.obs, I.obs-calc and derivatives: 259.53873 0.04343 ... -10.798 70.561 57.308 -0.386 -0.014 1.962 0.098 1.025 377.55029 0.02338 ... 114.875 21.671 18.630 2.014 3.622 -0.345 3.029 2.293 397.93874 0.03178 ... 115.824 99.351 8.562 2.818 5.299 2.963 1.909 1.112 266.85345 -0.01205 ... -12.146 78.350 56.697 -0.469 0.156 2.104 0.184 1.143 381.97889 -0.00426 ... 120.471 15.626 20.583 2.185 3.370 -0.436 2.914 2.145 409.72010 -0.00551 ... 120.216 101.255 9.031 2.924 5.228 2.999 1.852 1.066 261.67044 -0.00513 ... -10.467 69.440 57.972 -0.335 -0.124 1.900 0.097 1.056 388.08903 0.00643 ... 116.855 25.777 22.575 1.991 3.899 -0.264 3.270 2.375 407.78598 -0.01280 ... 120.510 103.778 5.844 2.948 5.571 2.866 1.848 0.922 267.86979 -0.00946 ... -11.167 71.338 62.985 -0.389 -0.054 2.097 0.073 1.029 380.97271 -0.00438 ... 115.402 28.739 8.300 2.158 3.930 -0.401 2.760 2.276 405.31565 -0.01189 ... 112.625 98.581 21.219 2.581 5.261 3.310 2.405 1.531 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0041176726 ALAMDA = 0.10E-06 Constants (value,error,change): R( 9, 4) = 2.78653 +- 0.01328 -0.011251 R(12, 9) = 2.84082 +- 0.00527 0.003297 R(15,12) = 2.72685 +- 0.00461 0.000560 A( 9, 4, 3) = 128.33719 +- 0.49936 0.436850 A(12, 9, 4) = 81.98240 +- 0.15731 -0.068689 A(15,12, 9) = 88.68937 +- 0.09884 -0.094868 D(12, 9, 4, 3) = 87.77907 +- 0.28767 0.212831 D(15,12, 9, 4) = 25.82447 +- 0.12285 -0.028067 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 1947.51892 B = 1338.63866 C = 1270.09266 I.a = 259.49890 I.b = 377.53206 I.c = 397.90720 Isot.species 2: A = 1893.73446 B = 1323.02241 C = 1233.45687 I.a = 266.86899 I.b = 381.98825 I.c = 409.72573 Isot.species 3: A = 1931.28635 B = 1302.22788 C = 1239.28468 I.a = 261.68000 I.b = 388.08800 I.c = 407.79896 Isot.species 4: A = 1886.56767 B = 1326.51544 C = 1246.83969 I.a = 267.88279 I.b = 380.98238 I.c = 405.32798 I.obs, I.obs-calc and derivatives: 259.53873 0.03984 ... -10.797 70.565 57.307 -0.386 -0.014 1.963 0.098 1.025 377.55029 0.01823 ... 114.873 21.670 18.634 2.013 3.622 -0.345 3.029 2.293 397.93874 0.03154 ... 115.817 99.351 8.559 2.818 5.299 2.963 1.910 1.112 266.85345 -0.01555 ... -12.145 78.354 56.697 -0.469 0.156 2.105 0.183 1.142 381.97889 -0.00935 ... 120.469 15.626 20.586 2.185 3.370 -0.436 2.914 2.145 409.72010 -0.00562 ... 120.208 101.254 9.028 2.924 5.227 2.999 1.852 1.066 261.67044 -0.00956 ... -10.466 69.443 57.972 -0.335 -0.124 1.900 0.097 1.056 388.08903 0.00104 ... 116.853 25.776 22.580 1.991 3.899 -0.264 3.270 2.375 407.78598 -0.01298 ... 120.503 103.779 5.839 2.947 5.571 2.866 1.849 0.922 267.86979 -0.01300 ... -11.166 71.342 62.984 -0.389 -0.054 2.097 0.072 1.029 380.97271 -0.00967 ... 115.399 28.741 8.301 2.158 3.930 -0.401 2.760 2.276 405.31565 -0.01232 ... 112.618 98.578 21.219 2.580 5.261 3.310 2.405 1.531 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0039503332 ALAMDA = 0.10E-07 Constants (value,error,change): R( 9, 4) = 2.78625 +- 0.01312 -0.000277 R(12, 9) = 2.84093 +- 0.00522 0.000105 R(15,12) = 2.72691 +- 0.00451 0.000062 A( 9, 4, 3) = 128.34840 +- 0.49498 0.011212 A(12, 9, 4) = 81.98085 +- 0.15448 -0.001542 A(15,12, 9) = 88.68555 +- 0.10096 -0.003821 D(12, 9, 4, 3) = 87.78334 +- 0.28126 0.004276 D(15,12, 9, 4) = 25.82548 +- 0.11857 0.001004 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 1947.51891 B = 1338.63865 C = 1270.09266 I.a = 259.49890 I.b = 377.53206 I.c = 397.90720 Isot.species 2: A = 1893.73443 B = 1323.02240 C = 1233.45686 I.a = 266.86900 I.b = 381.98825 I.c = 409.72573 Isot.species 3: A = 1931.28635 B = 1302.22786 C = 1239.28468 I.a = 261.68000 I.b = 388.08800 I.c = 407.79897 Isot.species 4: A = 1886.56765 B = 1326.51543 C = 1246.83968 I.a = 267.88279 I.b = 380.98238 I.c = 405.32798 I.obs, I.obs-calc and derivatives: 259.53873 0.03983 ... -10.797 70.565 57.307 -0.386 -0.014 1.963 0.098 1.025 377.55029 0.01823 ... 114.873 21.670 18.634 2.013 3.622 -0.345 3.029 2.293 397.93874 0.03154 ... 115.817 99.351 8.559 2.818 5.299 2.963 1.910 1.112 266.85345 -0.01555 ... -12.145 78.354 56.697 -0.469 0.156 2.105 0.183 1.142 381.97889 -0.00936 ... 120.469 15.626 20.586 2.185 3.370 -0.436 2.914 2.145 409.72010 -0.00563 ... 120.208 101.254 9.028 2.924 5.227 2.999 1.852 1.066 261.67044 -0.00956 ... -10.466 69.443 57.972 -0.335 -0.124 1.900 0.097 1.056 388.08903 0.00103 ... 116.853 25.776 22.580 1.991 3.899 -0.264 3.270 2.375 407.78598 -0.01298 ... 120.503 103.779 5.839 2.947 5.571 2.866 1.849 0.922 267.86979 -0.01300 ... -11.166 71.342 62.984 -0.389 -0.054 2.097 0.072 1.029 380.97271 -0.00967 ... 115.399 28.741 8.301 2.158 3.930 -0.401 2.760 2.276 405.31565 -0.01233 ... 112.618 98.578 21.219 2.580 5.261 3.310 2.405 1.531 ______________________________________________________________________________ fit after: 6 iterations, ALAMDA= 0.10E-08 FINAL RESULTS OF LEAST SQUARES FIT: R( 9, 4) = 2.786255 +- 0.013143 O1-O4 2.7907 R(12, 9) = 2.840929 +- 0.005227 O2-O1 2.8124 R(15,12) = 2.726912 +- 0.004513 O3-O2 2.7147 A( 9, 4, 3) = 128.348356 +- 0.495788 O1-O4-C 121.50 A(12, 9, 4) = 81.980858 +- 0.154552 O2-O1-C 84.27 A(15,12, 9) = 88.685553 +- 0.101155 O3-O2-O1 89.49 D( 9, 4, 3, 2) = [ -42.963951 ] FIXED O1-O4-C-C -42.96 D(12, 9, 4, 3) = 87.783328 +- 0.281536 O2-O1-O4-C 90.01 D(15,12, 9, 4) = 25.825477 +- 0.118552 O3-O2-O1-O4 20.08 D(10, 9, 4, 3) = [ -79.429358 ] FIXED D(14,12,13, 9) = [ -50.212395 ] FIXED D(13,12, 9, 4) = [ 155.569927 ] FIXED D(17,15,16,12) = [ 151.398084 ] FIXED D( 4, 3, 2, 1) = [ -2.795169 ] FIXED Chi-squared = 0.0039503332 = Sum( (Iobs-calc)**2 ) Deviation of fit = 0.031426 uA^2 = Sqrt(Chisq/Ndegf), Ndegf= 4 Note that the fit is to moments of inertia but it also corresponds to: Deviation of fit = 0.183487 MHz = Sqrt( Sum( (Bo-c)**2 )/Ndegf ) Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 259.53873 259.49890 0.03983 1947.22001 1947.51891 -0.29890 1 b 377.55029 377.53206 0.01823 1338.57401 1338.63865 -0.06464 1 c 397.93874 397.90720 0.03154 1269.99199 1270.09266 -0.10067 2 a 266.85345 266.86900 -0.01555 1893.84480 1893.73443 0.11037 2 b 381.97889 381.98825 -0.00936 1323.05480 1323.02240 0.03240 2 c 409.72010 409.72573 -0.00563 1233.47380 1233.45686 0.01694 3 a 261.67044 261.68000 -0.00956 1931.35690 1931.28635 0.07055 3 b 388.08903 388.08800 0.00103 1302.22440 1302.22786 -0.00346 3 c 407.78598 407.79897 -0.01298 1239.32414 1239.28468 0.03946 4 a 267.86979 267.88279 -0.01300 1886.65920 1886.56765 0.09155 4 b 380.97271 380.98238 -0.00967 1326.54910 1326.51543 0.03367 4 c 405.31565 405.32798 -0.01233 1246.87760 1246.83968 0.03792 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 9, 4) 1.000 2: R(12, 9) -0.428 1.000 3: R(15,12) -0.261 -0.588 1.000 4: A( 9, 4, 3) -0.986 0.488 0.176 1.000 5: A(12, 9, 4) 0.237 -0.881 0.783 -0.350 1.000 6: A(15,12, 9) 0.843 -0.641 -0.207 -0.824 0.295 1.000 7: D(12, 9, 4, 3) -0.743 0.888 -0.310 0.780 -0.763 -0.775 1.000 8: D(15,12, 9, 4) 0.288 -0.698 0.060 -0.293 0.457 0.635 -0.674 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 0.848921 -0.349808 -1.506671 15.9949150 2 1.878361 -0.179077 -0.867293 12.0000000 3 1.937428 0.281792 0.576660 12.0000000 4 0.686854 0.576509 1.162037 15.9949150 5 2.877819 -0.369292 -1.328767 1.0078250 6 2.491833 -0.496841 1.139118 1.0078250 7 2.558665 1.194445 0.607872 1.0078250 8 0.159833 -0.262168 1.197254 1.0078250 9 -1.455807 1.969843 0.052606 15.9949150 10 -0.645312 1.602354 0.466952 1.0078250 11 -1.825949 2.567738 0.713474 1.0078250 12 -2.135409 -0.621220 -0.893655 15.9949150 13 -2.110774 0.310232 -0.588970 1.0078250 14 -1.428514 -0.626620 -1.557496 1.0078250 15 -0.767342 -1.681085 1.213743 15.9949150 16 -1.369852 -1.402067 0.477017 1.0078250 17 -1.342065 -2.062299 1.888724 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC MASS 1 0.84892 0.01556 -0.34981 0.00792 -1.50667 0.00298 15.994915 2 1.87836 0.00831 -0.17908 0.00429 -0.86729 0.01022 12.000000 3 1.93743 0.00791 0.28179 0.00426 0.57666 0.01111 12.000000 4 0.68685 0.01420 0.57651 0.00699 1.16204 0.00500 15.994915 5 2.87782 0.01337 -0.36929 0.00706 -1.32877 0.02222 1.007825 6 2.49183 0.01666 -0.49684 0.00747 1.13912 0.01765 1.007825 7 2.55866 0.00613 1.19444 0.00525 0.60787 0.01970 1.007825 8 0.15983 0.01675 -0.26217 0.00764 1.19725 0.01065 1.007825 9 -1.45581 0.00367 1.96984 0.00283 0.05261 0.00764 15.994915 10 -0.64531 0.00354 1.60235 0.00251 0.46695 0.00566 1.007825 11 -1.82595 0.00536 2.56774 0.00451 0.71347 0.00950 1.007825 12 -2.13541 0.00310 -0.62122 0.00596 -0.89366 0.00611 15.994915 13 -2.11077 0.00203 0.31023 0.00541 -0.58897 0.00650 1.007825 14 -1.42851 0.00472 -0.62662 0.00703 -1.55750 0.00415 1.007825 15 -0.76734 0.00540 -1.68109 0.00423 1.21374 0.00673 15.994915 16 -1.36985 0.00362 -1.40207 0.00265 0.47702 0.00642 1.007825 17 -1.34207 0.00740 -2.06230 0.00648 1.88872 0.00786 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 ______________________________________________________________________________