____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 14.VI.2021 Zbigniew KISIEL ______________________________________________________________________________ Based on Reordered unscaled coordinates ______________________________________________________________________________ ! ! calculation = hf3c-34-1221-mp2.log Energy: -381560.2262484 ! ! Atoms reordered for G as the first G in 2g-2w ! NUMBER OF ATOMS = 23 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 1.227550 0.000000 0.000000 12.0000000 3 2 1 0 1.514143 124.821507 0.000000 12.0000000 4 3 2 1 1.413777 114.868420 -5.187299 15.9949150 5 2 3 4 1.114542 114.485231 175.991125 1.0078250 6 3 2 1 1.106063 106.764408 -130.300042 1.0078250 7 3 2 1 1.106334 106.680558 115.847262 1.0078250 8 4 3 2 0.994760 106.143184 -89.170412 1.0078250 9 4 3 2 2.793638 123.755097 13.516435 15.9949150 10 9 4 3 0.984628 7.857578 73.853805 1.0078250 11 9 10 4 0.967344 101.829007 117.912884 1.0078250 12 9 4 3 2.698653 90.464238 -95.987545 15.9949150 13 12 9 4 0.993599 7.335539 -145.640057 1.0078250 14 12 13 9 0.965071 105.814371 -179.172022 1.0078250 15 1 2 3 2.927082 115.364692 96.214488 15.9949150 16 15 1 2 0.970217 27.809006 140.043802 1.0078250 17 15 16 1 0.978714 103.159921 -72.194701 1.0078250 18 15 1 2 2.726376 72.653598 -5.054563 15.9949150 19 18 15 1 0.989441 8.502993 140.863388 1.0078250 20 18 19 15 0.965450 105.178809 -172.018296 1.0078250 21 18 15 1 2.808477 86.445959 -81.144167 15.9949150 22 21 18 15 0.979377 11.696795 -124.331070 1.0078250 23 21 22 18 0.976133 103.657947 -73.308241 1.0078250 ! ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting --------------------------------------------- TOTAL NUMBER OF STRUCTURAL PARAMETERS: 16 --------------------------------------------- Parameters to be fitted: R( 9, 4) = 2.700000 R(12, 9) = 2.698653 R(15, 1) = 2.927082 R(18,15) = 2.726376 R(21,18) = 2.808477 A( 9, 4, 3) = 123.755097 A(12, 9, 4) = 90.464238 A(15, 1, 2) = 115.364692 A(18,15, 1) = 72.653598 A(21,18,15) = 86.445959 D(21,18,15, 1) = -81.144167 Fixed parameters: D( 9, 4, 3, 2) = 13.516435 D(12, 9, 4, 3) = -95.987545 D(15, 1, 2, 3) = 96.214488 D(18,15, 1, 2) = -5.054563 D(23,21,22,18) = -73.308241 --------------------------------------------- ! !----------------------------------------------------------------------- ! Constants for the parent + the five single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! -------------------------------------------------------------------------------------- TOTAL NUMBER OF SPECTROSCOPIC CONSTANTS: 18 Isotopic B_expt Ib_expt dI dB dB_el B_corr Ib_corr species (or g_bb) -------------------------------------------------------------------------------------- A 1021.94440 494.52691 0.00000 0.00000 0.00000 1021.94440 494.52691 B 905.49198 558.12643 0.00000 0.00000 0.00000 905.49198 558.12643 C 753.22990 670.94921 0.00000 0.00000 0.00000 753.22990 670.94921 2 A 996.64910 507.07818 0.00000 0.00000 0.00000 996.64910 507.07818 B 903.37500 559.43435 0.00000 0.00000 0.00000 903.37500 559.43435 C 739.29990 683.59134 0.00000 0.00000 0.00000 739.29990 683.59134 3 A 1018.52630 496.18651 0.00000 0.00000 0.00000 1018.52630 496.18651 B 884.57710 571.32274 0.00000 0.00000 0.00000 884.57710 571.32274 C 737.55700 685.20672 0.00000 0.00000 0.00000 737.55700 685.20672 4 A 1003.79769 503.46700 0.00000 0.00000 0.00000 1003.79769 503.46700 B 891.41480 566.94034 0.00000 0.00000 0.00000 891.41480 566.94034 C 752.98430 671.16806 0.00000 0.00000 0.00000 752.98430 671.16806 5 A 995.60610 507.60939 0.00000 0.00000 0.00000 995.60610 507.60939 excluded B 904.70140 558.61416 0.00000 0.00000 0.00000 904.70140 558.61416 C 738.99710 683.87144 0.00000 0.00000 0.00000 738.99710 683.87144 6 A 1009.18880 500.77747 0.00000 0.00000 0.00000 1009.18880 500.77747 B 889.90470 567.90239 0.00000 0.00000 0.00000 889.90470 567.90239 C 742.11910 680.99448 0.00000 0.00000 0.00000 742.11910 680.99448 NO OF CONSTANTS TO FIT TO: 17 NO OF EXCLUDED CONSTANTS: 1 -------------------------------------------------------------------------------------- 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.O3 = atom 9 (previous O1) ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 9 4 17.9991315 ! ! 18.O4 = atom 12 (previous O1) ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O5 = atom 21 (previous O1) ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 21 4 17.9991315 ! ! 18.O6 = atom 18 (previous O1) ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 18 4 17.9991315 ! ! 18.O2 = atom 15 (previous O1) ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 15 4 17.9991315 ------------------------------------------------------- ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 1033.00823 B = 961.70616 C = 811.48482 I.a = 489.23038 I.b = 525.50252 I.c = 622.78307 Isot.species 2: A = 1006.35631 B = 960.14611 C = 795.76165 I.a = 502.18695 I.b = 526.35636 I.c = 635.08842 Isot.species 3: A = 1029.07083 B = 941.80769 C = 795.23175 I.a = 491.10226 I.b = 536.60531 I.c = 635.51161 Isot.species 4: A = 1014.79166 B = 944.53843 C = 810.40709 I.a = 498.01258 I.b = 535.05394 I.c = 623.61129 Isot.species 5: A = 1007.81084 B = 960.37547 C = 796.31892 I.a = 501.46217 I.b = 526.23065 I.c = 634.64398 Isot.species 6: A = 1021.16407 B = 943.10698 C = 798.96291 I.a = 494.90481 I.b = 535.86605 I.c = 632.54377 I.obs, I.obs-calc and derivatives: 494.52691 5.29653 ... 78.112 -18.295 55.039 105.721 36.742 3.060 0.801 -2.160 4.008 2.715 -1.577 558.12643 32.62392 ... 63.101 68.013 96.163 44.248 44.139 0.050 2.062 2.537 2.788 1.970 -2.405 670.94921 48.16614 ... 123.450 43.656 141.755 21.901 -1.244 4.119 3.362 0.579 3.406 -0.548 -1.015 507.07818 4.89123 ... 78.118 -16.910 62.828 105.490 35.333 3.077 0.637 -2.099 4.252 2.752 -1.644 559.43435 33.07800 ... 67.089 67.675 88.816 43.234 46.615 0.253 2.150 2.441 2.509 1.928 -2.328 683.59134 48.50292 ... 130.416 43.908 143.640 26.288 -3.926 4.195 3.356 0.435 3.568 -0.474 -1.078 496.18651 5.08425 ... 65.684 -17.840 72.972 101.308 34.199 2.716 0.523 -1.755 4.455 2.750 -1.637 571.32274 34.71742 ... 81.581 72.135 75.440 50.838 45.501 0.527 2.640 1.984 2.275 1.983 -2.289 685.20672 49.69510 ... 128.490 48.337 139.562 22.807 -1.324 4.293 3.666 0.449 3.367 -0.527 -1.001 503.46700 5.45442 ... 81.099 -19.382 53.879 111.009 40.029 2.934 0.886 -2.261 4.050 3.006 -1.657 566.94034 31.88640 ... 62.903 67.543 98.658 46.775 48.738 -0.022 2.062 2.566 2.969 2.162 -2.635 671.16806 47.55677 ... 122.362 44.017 144.605 20.964 -1.127 4.161 3.318 0.651 3.570 -0.617 -1.193 558.61416 32.38351 ... 55.047 68.385 104.177 40.263 44.501 -0.016 1.880 2.786 2.977 1.942 -2.388 683.87144 49.22746 ... 126.475 42.800 145.470 27.428 -1.691 4.075 3.407 0.542 3.721 -0.530 -1.032 500.77747 5.87266 ... 89.965 -17.126 40.188 108.761 40.148 3.577 1.108 -2.441 3.658 2.642 -1.649 567.90239 32.03635 ... 49.955 67.240 118.660 45.432 40.594 -0.378 1.674 2.921 3.334 2.099 -2.474 680.99448 48.45071 ... 122.427 41.724 144.232 20.353 0.310 4.160 3.392 0.536 3.075 -0.535 -0.809 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 1022.36761 B = 902.86991 C = 751.56599 I.a = 494.32220 I.b = 559.74732 I.c = 672.43465 Isot.species 2: A = 996.06404 B = 901.33804 C = 737.71939 I.a = 507.37602 I.b = 560.69864 I.c = 685.05589 Isot.species 3: A = 1018.59824 B = 881.92041 C = 735.30213 I.a = 496.15146 I.b = 573.04379 I.c = 687.30796 Isot.species 4: A = 1005.27521 B = 888.46238 C = 750.68411 I.a = 502.72702 I.b = 568.82432 I.c = 673.22460 Isot.species 5: A = 996.16713 B = 901.76046 C = 737.81452 I.a = 507.32351 I.b = 560.43598 I.c = 684.96755 Isot.species 6: A = 1009.49630 B = 887.00591 C = 740.64882 I.a = 500.62492 I.b = 569.75833 I.c = 682.34634 I.obs, I.obs-calc and derivatives: 494.52691 0.20471 ... 72.054 -17.653 60.574 106.542 32.700 3.167 0.801 -2.287 4.202 2.703 -1.585 558.12643 -1.62088 ... 75.976 75.397 91.888 44.662 41.707 0.308 2.360 2.473 2.648 1.959 -2.345 670.94921 -1.48543 ... 132.401 52.041 144.351 24.672 -2.796 4.398 3.686 0.391 3.513 -0.496 -1.013 507.07818 -0.29784 ... 72.367 -16.189 67.421 106.499 31.404 3.191 0.646 -2.241 4.420 2.735 -1.647 559.43435 -1.26428 ... 80.034 74.854 85.539 43.945 43.719 0.499 2.438 2.381 2.411 1.931 -2.279 683.59134 -1.46454 ... 138.956 52.311 145.982 28.688 -5.219 4.487 3.673 0.246 3.656 -0.429 -1.064 496.18651 0.03505 ... 64.231 -17.755 72.125 103.850 30.960 2.951 0.633 -2.026 4.491 2.724 -1.619 571.32274 -1.72105 ... 90.414 80.906 77.326 49.519 42.354 0.684 2.857 2.054 2.290 1.984 -2.252 685.20672 -2.10125 ... 138.248 57.478 141.812 25.803 -2.972 4.591 4.023 0.246 3.465 -0.469 -0.992 503.46700 0.73998 ... 74.572 -18.543 59.933 111.600 35.747 3.042 0.876 -2.378 4.279 2.987 -1.691 566.94034 -1.88398 ... 75.729 74.973 94.069 47.035 46.144 0.239 2.363 2.501 2.814 2.147 -2.566 671.16806 -2.05654 ... 131.670 52.210 146.838 24.133 -3.052 4.429 3.652 0.449 3.653 -0.549 -1.168 558.61416 -1.82183 ... 71.624 75.711 95.295 41.968 42.466 0.314 2.272 2.626 2.703 1.922 -2.314 683.87144 -1.09612 ... 135.132 51.210 148.096 30.165 -3.063 4.359 3.732 0.351 3.829 -0.481 -1.025 500.77747 0.15254 ... 79.744 -17.474 51.355 108.730 35.216 3.626 0.994 -2.510 3.981 2.666 -1.635 567.90239 -1.85594 ... 67.023 75.343 108.199 46.818 39.062 -0.055 2.091 2.788 3.022 2.061 -2.400 680.99448 -1.35186 ... 131.263 50.315 147.555 22.928 -1.206 4.445 3.712 0.353 3.223 -0.492 -0.843 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 34.2283113214 ALAMDA = 0.10E-03 Constants (value,error,change): R( 9, 4) = 2.79251 +- 0.14869 0.092514 R(12, 9) = 2.81244 +- 0.23665 0.113791 R(15, 1) = 3.00135 +- 0.10428 0.074269 R(18,15) = 2.73974 +- 0.20784 0.013361 R(21,18) = 2.79536 +- 0.28475 -0.013114 A( 9, 4, 3) = 124.53168 +- 3.80053 0.776586 A(12, 9, 4) = 95.20928 +- 4.92800 4.745043 A(15, 1, 2) = 118.47993 +- 5.70184 3.115241 A(18,15, 1) = 73.06799 +- 3.61795 0.414390 A(21,18,15) = 85.42113 +- 6.16949 -1.024831 D(21,18,15, 1) = -79.07565 +- 6.36930 2.068521 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 1023.00965 B = 904.99086 C = 752.76792 I.a = 494.01197 I.b = 558.43549 I.c = 671.36098 Isot.species 2: A = 997.73785 B = 902.86991 C = 738.87128 I.a = 506.52485 I.b = 559.74732 I.c = 683.98789 Isot.species 3: A = 1019.72020 B = 883.92214 C = 736.87072 I.a = 495.60557 I.b = 571.74607 I.c = 685.84488 Isot.species 4: A = 1005.37163 B = 890.72596 C = 752.24977 I.a = 502.67880 I.b = 567.37878 I.c = 671.82342 Isot.species 5: A = 995.91365 B = 904.09617 C = 738.54703 I.a = 507.45264 I.b = 558.98811 I.c = 684.28819 Isot.species 6: A = 1010.33728 B = 889.32445 C = 741.49169 I.a = 500.20822 I.b = 568.27293 I.c = 681.57070 I.obs, I.obs-calc and derivatives: 494.52691 0.51494 ... 61.849 -16.243 69.293 104.487 32.935 3.168 0.565 -2.043 4.642 2.665 -1.801 558.12643 -0.30905 ... 84.845 72.502 82.471 46.618 42.028 0.566 2.436 2.279 2.399 2.019 -2.268 670.94921 -0.41177 ... 136.485 48.188 140.810 31.000 -5.165 4.327 3.621 0.192 3.422 -0.344 -0.794 507.07818 0.55333 ... 58.662 -13.734 79.690 102.763 31.608 3.100 0.361 -1.876 4.939 2.685 -1.879 559.43435 -0.31296 ... 92.623 70.883 72.413 47.807 43.951 0.853 2.571 2.052 2.084 2.003 -2.187 683.59134 -0.39655 ... 142.873 48.446 142.318 34.933 -7.462 4.418 3.602 0.052 3.562 -0.274 -0.838 496.18651 0.58094 ... 54.534 -15.941 79.628 101.559 31.617 2.957 0.420 -1.777 4.883 2.680 -1.819 571.32274 -0.42333 ... 98.902 77.352 69.081 51.935 42.230 0.936 2.895 1.853 2.091 2.058 -2.187 685.20672 -0.63817 ... 142.380 53.365 138.402 31.951 -5.232 4.531 3.949 0.049 3.377 -0.323 -0.777 503.46700 0.78819 ... 64.007 -17.110 69.077 109.457 36.125 3.050 0.624 -2.117 4.757 2.945 -1.945 566.94034 -0.43844 ... 84.595 72.139 84.214 48.854 46.622 0.504 2.440 2.306 2.547 2.210 -2.478 671.16806 -0.65536 ... 136.187 48.330 142.879 30.932 -5.898 4.340 3.601 0.230 3.543 -0.379 -0.916 558.61416 -0.37395 ... 82.317 72.723 83.544 44.532 43.000 0.616 2.398 2.366 2.376 1.978 -2.230 683.87144 -0.41675 ... 138.995 47.364 144.654 36.643 -5.386 4.287 3.662 0.156 3.746 -0.330 -0.807 500.77747 0.56925 ... 70.536 -16.693 59.435 107.229 35.017 3.666 0.765 -2.328 4.404 2.627 -1.845 567.90239 -0.37053 ... 74.697 73.215 99.580 47.757 39.758 0.171 2.165 2.661 2.786 2.113 -2.328 680.99448 -0.57622 ... 135.417 46.326 143.933 29.690 -3.476 4.368 3.641 0.140 3.136 -0.330 -0.628 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 4.3654274078 ALAMDA = 0.10E-04 Constants (value,error,change): R( 9, 4) = 2.86175 +- 0.10243 0.069235 R(12, 9) = 2.69163 +- 0.15915 -0.120816 R(15, 1) = 2.98839 +- 0.07932 -0.012962 R(18,15) = 2.76955 +- 0.14656 0.029809 R(21,18) = 2.81932 +- 0.20767 0.023953 A( 9, 4, 3) = 123.46436 +- 2.58334 -1.067323 A(12, 9, 4) = 95.87960 +- 3.10121 0.670323 A(15, 1, 2) = 120.27926 +- 4.51937 1.799325 A(18,15, 1) = 73.14331 +- 2.66305 0.075318 A(21,18,15) = 85.34944 +- 4.95674 -0.071692 D(21,18,15, 1) = -77.06343 +- 3.94850 2.012214 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 1021.83571 B = 905.48347 C = 753.21115 I.a = 494.57951 I.b = 558.13168 I.c = 670.96591 Isot.species 2: A = 996.77960 B = 903.18794 C = 739.16944 I.a = 507.01179 I.b = 559.55022 I.c = 683.71199 Isot.species 3: A = 1018.54180 B = 884.44165 C = 737.42391 I.a = 496.17896 I.b = 571.41023 I.c = 685.33038 Isot.species 4: A = 1004.02196 B = 891.27164 C = 752.76844 I.a = 503.35454 I.b = 567.03140 I.c = 671.36052 Isot.species 5: A = 994.71353 B = 904.64936 C = 738.88064 I.a = 508.06488 I.b = 558.64629 I.c = 683.97923 Isot.species 6: A = 1009.35116 B = 889.81652 C = 741.97589 I.a = 500.69691 I.b = 567.95867 I.c = 681.12592 I.obs, I.obs-calc and derivatives: 494.52691 -0.05260 ... 59.707 -15.828 70.515 105.210 32.961 3.221 0.513 -1.990 4.718 2.637 -1.847 558.12643 -0.00524 ... 86.491 71.614 80.436 47.068 42.580 0.638 2.443 2.262 2.359 2.028 -2.195 670.94921 -0.01670 ... 138.346 46.578 139.746 34.057 -6.969 4.282 3.617 0.119 3.425 -0.238 -0.726 507.07818 0.06639 ... 55.502 -12.984 81.925 102.996 31.680 3.129 0.296 -1.786 5.038 2.653 -1.929 559.43435 -0.11587 ... 95.394 69.648 69.333 48.827 44.382 0.952 2.594 1.994 2.023 2.016 -2.111 683.59134 -0.12065 ... 144.707 46.843 141.172 37.979 -9.172 4.374 3.597 -0.019 3.561 -0.164 -0.766 496.18651 0.00755 ... 52.335 -15.441 80.743 102.221 31.774 3.009 0.369 -1.719 4.954 2.651 -1.861 571.32274 -0.08750 ... 100.642 76.275 67.126 52.518 42.657 1.006 2.898 1.831 2.056 2.072 -2.116 685.20672 -0.12366 ... 144.240 51.657 137.377 34.897 -6.989 4.492 3.945 -0.021 3.380 -0.220 -0.710 503.46700 0.11246 ... 61.749 -16.680 70.446 110.167 36.204 3.110 0.566 -2.057 4.847 2.913 -2.001 566.94034 -0.09106 ... 86.157 71.276 81.981 49.189 47.330 0.584 2.447 2.291 2.497 2.215 -2.394 671.16806 -0.19246 ... 138.315 46.686 141.691 34.435 -8.029 4.281 3.604 0.147 3.548 -0.256 -0.838 558.61416 -0.03214 ... 83.966 71.846 81.627 44.940 43.498 0.684 2.405 2.350 2.340 1.985 -2.158 683.87144 -0.10779 ... 140.725 45.757 143.616 39.703 -7.127 4.244 3.656 0.087 3.747 -0.224 -0.737 500.77747 0.08056 ... 68.626 -16.379 60.556 108.061 34.828 3.724 0.714 -2.284 4.477 2.601 -1.889 567.90239 -0.05628 ... 76.056 72.506 97.624 48.034 40.532 0.240 2.173 2.656 2.747 2.118 -2.255 680.99448 -0.13144 ... 137.297 44.661 142.859 32.782 -5.246 4.321 3.636 0.063 3.139 -0.225 -0.561 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.1560330084 ALAMDA = 0.10E-05 Constants (value,error,change): R( 9, 4) = 2.88678 +- 0.02237 0.025028 R(12, 9) = 2.65797 +- 0.03636 -0.033660 R(15, 1) = 2.97196 +- 0.02203 -0.016432 R(18,15) = 2.76079 +- 0.03609 -0.008759 R(21,18) = 2.79955 +- 0.05123 -0.019764 A( 9, 4, 3) = 123.44146 +- 0.67675 -0.022899 A(12, 9, 4) = 95.79832 +- 0.73444 -0.081286 A(15, 1, 2) = 121.04387 +- 1.14462 0.764609 A(18,15, 1) = 73.54921 +- 0.67585 0.405908 A(21,18,15) = 86.27722 +- 1.38865 0.927782 D(21,18,15, 1) = -76.25471 +- 1.00765 0.808727 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 1021.75039 B = 905.58645 C = 753.33756 I.a = 494.62082 I.b = 558.06821 I.c = 670.85333 Isot.species 2: A = 996.68085 B = 903.29207 C = 739.29351 I.a = 507.06203 I.b = 559.48572 I.c = 683.59725 Isot.species 3: A = 1018.43668 B = 884.55380 C = 737.54569 I.a = 496.23017 I.b = 571.33779 I.c = 685.21722 Isot.species 4: A = 1003.93576 B = 891.37026 C = 752.90507 I.a = 503.39776 I.b = 566.96867 I.c = 671.23869 Isot.species 5: A = 994.63372 B = 904.74001 C = 739.00342 I.a = 508.10565 I.b = 558.59032 I.c = 683.86559 Isot.species 6: A = 1009.29137 B = 889.91865 C = 742.10342 I.a = 500.72657 I.b = 567.89349 I.c = 681.00887 I.obs, I.obs-calc and derivatives: 494.52691 -0.09390 ... 59.845 -15.834 70.249 105.395 33.029 3.229 0.515 -1.995 4.707 2.638 -1.847 558.12643 0.05822 ... 86.396 71.635 80.660 47.187 42.474 0.628 2.441 2.268 2.373 2.035 -2.196 670.94921 0.09589 ... 138.314 46.550 139.633 34.019 -6.927 4.285 3.618 0.119 3.414 -0.235 -0.718 507.07818 0.01615 ... 55.656 -13.005 81.636 103.211 31.748 3.138 0.298 -1.793 5.027 2.654 -1.928 559.43435 -0.05136 ... 95.278 69.687 69.575 48.906 44.286 0.941 2.591 2.001 2.036 2.022 -2.112 683.59134 -0.00591 ... 144.683 46.812 141.060 37.956 -9.139 4.377 3.598 -0.019 3.551 -0.161 -0.758 496.18651 -0.04366 ... 52.436 -15.452 80.516 102.411 31.843 3.016 0.370 -1.723 4.944 2.652 -1.860 571.32274 -0.01505 ... 100.586 76.300 67.308 52.631 42.555 0.996 2.897 1.836 2.068 2.078 -2.117 685.20672 -0.01051 ... 144.203 51.629 137.264 34.853 -6.946 4.495 3.946 -0.021 3.370 -0.218 -0.702 503.46700 0.06924 ... 61.872 -16.681 70.192 110.346 36.283 3.118 0.568 -2.061 4.836 2.913 -2.001 566.94034 -0.02833 ... 86.083 71.294 82.193 49.345 47.209 0.573 2.445 2.296 2.511 2.222 -2.395 671.16806 -0.07063 ... 138.280 46.658 141.557 34.392 -7.982 4.284 3.605 0.147 3.536 -0.253 -0.829 558.61416 0.02384 ... 83.750 71.883 81.995 44.997 43.393 0.671 2.400 2.361 2.357 1.992 -2.159 683.87144 0.00585 ... 140.695 45.728 143.516 39.670 -7.093 4.247 3.657 0.087 3.737 -0.221 -0.729 500.77747 0.05089 ... 68.771 -16.365 60.294 108.228 34.883 3.731 0.716 -2.288 4.466 2.601 -1.890 567.90239 0.00890 ... 75.955 72.508 97.843 48.174 40.430 0.230 2.171 2.661 2.761 2.125 -2.254 680.99448 -0.01439 ... 137.265 44.633 142.739 32.736 -5.190 4.324 3.636 0.063 3.128 -0.222 -0.554 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0406434812 ALAMDA = 0.10E-06 Constants (value,error,change): R( 9, 4) = 2.88702 +- 0.01142 0.000241 R(12, 9) = 2.65813 +- 0.01853 0.000166 R(15, 1) = 2.97012 +- 0.01210 -0.001836 R(18,15) = 2.75769 +- 0.01920 -0.003099 R(21,18) = 2.80052 +- 0.02612 0.000964 A( 9, 4, 3) = 123.46871 +- 0.36526 0.027250 A(12, 9, 4) = 95.77755 +- 0.38009 -0.020771 A(15, 1, 2) = 121.06731 +- 0.60787 0.023446 A(18,15, 1) = 73.62949 +- 0.36702 0.080273 A(21,18,15) = 86.37289 +- 0.77932 0.095673 D(21,18,15, 1) = -76.14217 +- 0.57218 0.112532 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 1021.74980 B = 905.58694 C = 753.33789 I.a = 494.62110 I.b = 558.06791 I.c = 670.85304 Isot.species 2: A = 996.68019 B = 903.29259 C = 739.29388 I.a = 507.06236 I.b = 559.48539 I.c = 683.59691 Isot.species 3: A = 1018.43583 B = 884.55461 C = 737.54601 I.a = 496.23059 I.b = 571.33726 I.c = 685.21693 Isot.species 4: A = 1003.93521 B = 891.37064 C = 752.90528 I.a = 503.39803 I.b = 566.96843 I.c = 671.23849 Isot.species 5: A = 994.63344 B = 904.74036 C = 739.00386 I.a = 508.10579 I.b = 558.59010 I.c = 683.86518 Isot.species 6: A = 1009.29061 B = 889.91935 C = 742.10419 I.a = 500.72695 I.b = 567.89304 I.c = 681.00816 I.obs, I.obs-calc and derivatives: 494.52691 -0.09418 ... 59.847 -15.835 70.245 105.399 33.029 3.229 0.515 -1.995 4.707 2.638 -1.847 558.12643 0.05853 ... 86.395 71.635 80.664 47.188 42.473 0.627 2.441 2.268 2.373 2.035 -2.196 670.94921 0.09618 ... 138.313 46.550 139.634 34.017 -6.927 4.285 3.618 0.119 3.414 -0.235 -0.718 507.07818 0.01582 ... 55.658 -13.006 81.632 103.216 31.747 3.138 0.298 -1.793 5.027 2.654 -1.927 559.43435 -0.05104 ... 95.277 69.687 69.579 48.906 44.286 0.941 2.591 2.001 2.036 2.022 -2.112 683.59134 -0.00556 ... 144.682 46.811 141.061 37.954 -9.140 4.377 3.598 -0.019 3.551 -0.161 -0.758 496.18651 -0.04408 ... 52.437 -15.453 80.512 102.415 31.842 3.016 0.370 -1.723 4.944 2.652 -1.860 571.32274 -0.01452 ... 100.586 76.300 67.311 52.631 42.555 0.996 2.897 1.836 2.068 2.078 -2.117 685.20672 -0.01021 ... 144.202 51.629 137.265 34.851 -6.946 4.495 3.946 -0.021 3.370 -0.218 -0.702 503.46700 0.06897 ... 61.874 -16.682 70.187 110.351 36.282 3.118 0.568 -2.061 4.836 2.913 -2.001 566.94034 -0.02809 ... 86.082 71.294 82.197 49.345 47.209 0.573 2.445 2.296 2.511 2.222 -2.395 671.16806 -0.07044 ... 138.279 46.658 141.559 34.390 -7.982 4.284 3.605 0.147 3.536 -0.253 -0.829 558.61416 0.02405 ... 83.747 71.884 82.001 44.997 43.393 0.671 2.400 2.361 2.358 1.992 -2.159 683.87144 0.00626 ... 140.694 45.728 143.517 39.668 -7.093 4.247 3.657 0.087 3.737 -0.221 -0.729 500.77747 0.05052 ... 68.772 -16.366 60.290 108.232 34.883 3.732 0.716 -2.288 4.466 2.601 -1.889 567.90239 0.00935 ... 75.955 72.508 97.846 48.175 40.430 0.230 2.171 2.661 2.761 2.125 -2.254 680.99448 -0.01369 ... 137.264 44.633 142.740 32.734 -5.190 4.325 3.636 0.063 3.128 -0.222 -0.554 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0406411243 ALAMDA = 0.10E-07 Constants (value,error,change): R( 9, 4) = 2.88701 +- 0.01145 -0.000005 R(12, 9) = 2.65810 +- 0.01865 -0.000035 R(15, 1) = 2.97008 +- 0.01217 -0.000043 R(18,15) = 2.75764 +- 0.01923 -0.000051 R(21,18) = 2.80048 +- 0.02632 -0.000040 A( 9, 4, 3) = 123.46972 +- 0.36673 0.001005 A(12, 9, 4) = 95.77799 +- 0.38159 0.000438 A(15, 1, 2) = 121.06861 +- 0.61174 0.001300 A(18,15, 1) = 73.63058 +- 0.36836 0.001089 A(21,18,15) = 86.37421 +- 0.78614 0.001317 D(21,18,15, 1) = -76.14235 +- 0.57572 -0.000176 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 1021.74981 B = 905.58694 C = 753.33789 I.a = 494.62110 I.b = 558.06791 I.c = 670.85304 Isot.species 2: A = 996.68020 B = 903.29258 C = 739.29388 I.a = 507.06236 I.b = 559.48540 I.c = 683.59691 Isot.species 3: A = 1018.43581 B = 884.55461 C = 737.54600 I.a = 496.23059 I.b = 571.33726 I.c = 685.21693 Isot.species 4: A = 1003.93521 B = 891.37065 C = 752.90529 I.a = 503.39803 I.b = 566.96842 I.c = 671.23849 Isot.species 5: A = 994.63345 B = 904.74035 C = 739.00386 I.a = 508.10579 I.b = 558.59011 I.c = 683.86518 Isot.species 6: A = 1009.29062 B = 889.91936 C = 742.10419 I.a = 500.72694 I.b = 567.89304 I.c = 681.00816 I.obs, I.obs-calc and derivatives: 494.52691 -0.09418 ... 59.847 -15.835 70.245 105.399 33.029 3.229 0.515 -1.995 4.707 2.638 -1.847 558.12643 0.05853 ... 86.395 71.635 80.664 47.188 42.473 0.627 2.441 2.268 2.373 2.035 -2.196 670.94921 0.09618 ... 138.313 46.550 139.634 34.017 -6.927 4.285 3.618 0.119 3.414 -0.235 -0.718 507.07818 0.01582 ... 55.658 -13.006 81.632 103.216 31.747 3.138 0.298 -1.793 5.027 2.654 -1.927 559.43435 -0.05104 ... 95.277 69.687 69.579 48.906 44.286 0.941 2.591 2.001 2.036 2.022 -2.112 683.59134 -0.00557 ... 144.682 46.811 141.061 37.954 -9.140 4.377 3.598 -0.019 3.551 -0.161 -0.758 496.18651 -0.04408 ... 52.437 -15.453 80.512 102.415 31.842 3.016 0.370 -1.723 4.944 2.652 -1.860 571.32274 -0.01452 ... 100.586 76.300 67.311 52.631 42.555 0.996 2.897 1.836 2.068 2.078 -2.117 685.20672 -0.01022 ... 144.202 51.629 137.265 34.851 -6.946 4.495 3.946 -0.021 3.370 -0.218 -0.702 503.46700 0.06896 ... 61.874 -16.682 70.187 110.351 36.282 3.118 0.568 -2.061 4.836 2.913 -2.001 566.94034 -0.02808 ... 86.082 71.294 82.197 49.346 47.209 0.573 2.445 2.296 2.511 2.222 -2.395 671.16806 -0.07043 ... 138.280 46.658 141.559 34.390 -7.982 4.284 3.605 0.147 3.536 -0.253 -0.829 558.61416 0.02405 ... 83.747 71.884 82.001 44.997 43.393 0.671 2.400 2.361 2.358 1.992 -2.159 683.87144 0.00626 ... 140.694 45.728 143.517 39.668 -7.093 4.247 3.657 0.087 3.737 -0.221 -0.729 500.77747 0.05052 ... 68.772 -16.366 60.290 108.232 34.883 3.732 0.716 -2.288 4.466 2.601 -1.889 567.90239 0.00935 ... 75.955 72.508 97.846 48.175 40.430 0.230 2.171 2.661 2.761 2.125 -2.254 680.99448 -0.01368 ... 137.264 44.633 142.740 32.734 -5.190 4.325 3.636 0.063 3.128 -0.222 -0.554 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0406411237 ALAMDA = 0.10E-08 Constants (value,error,change): R( 9, 4) = 2.88701 +- 0.01145 0.000001 R(12, 9) = 2.65810 +- 0.01866 -0.000002 R(15, 1) = 2.97008 +- 0.01218 -0.000002 R(18,15) = 2.75763 +- 0.01924 -0.000002 R(21,18) = 2.80047 +- 0.02634 -0.000002 A( 9, 4, 3) = 123.46976 +- 0.36694 0.000041 A(12, 9, 4) = 95.77800 +- 0.38172 0.000014 A(15, 1, 2) = 121.06870 +- 0.61217 0.000083 A(18,15, 1) = 73.63062 +- 0.36856 0.000044 A(21,18,15) = 86.37433 +- 0.78673 0.000120 D(21,18,15, 1) = -76.14225 +- 0.57598 0.000096 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 1021.74981 B = 905.58694 C = 753.33789 I.a = 494.62110 I.b = 558.06791 I.c = 670.85304 Isot.species 2: A = 996.68020 B = 903.29258 C = 739.29388 I.a = 507.06236 I.b = 559.48540 I.c = 683.59691 Isot.species 3: A = 1018.43582 B = 884.55461 C = 737.54600 I.a = 496.23059 I.b = 571.33726 I.c = 685.21693 Isot.species 4: A = 1003.93521 B = 891.37065 C = 752.90529 I.a = 503.39803 I.b = 566.96842 I.c = 671.23849 Isot.species 5: A = 994.63345 B = 904.74035 C = 739.00386 I.a = 508.10579 I.b = 558.59011 I.c = 683.86518 Isot.species 6: A = 1009.29062 B = 889.91936 C = 742.10419 I.a = 500.72694 I.b = 567.89304 I.c = 681.00816 I.obs, I.obs-calc and derivatives: 494.52691 -0.09418 ... 59.847 -15.835 70.245 105.399 33.029 3.229 0.515 -1.995 4.707 2.638 -1.847 558.12643 0.05853 ... 86.395 71.635 80.664 47.188 42.473 0.627 2.441 2.268 2.373 2.035 -2.196 670.94921 0.09618 ... 138.313 46.550 139.634 34.017 -6.927 4.285 3.618 0.119 3.414 -0.235 -0.718 507.07818 0.01582 ... 55.658 -13.006 81.632 103.216 31.747 3.138 0.298 -1.793 5.027 2.654 -1.927 559.43435 -0.05104 ... 95.277 69.687 69.579 48.906 44.286 0.941 2.591 2.001 2.036 2.022 -2.112 683.59134 -0.00557 ... 144.682 46.811 141.061 37.954 -9.140 4.377 3.598 -0.019 3.551 -0.161 -0.758 496.18651 -0.04408 ... 52.437 -15.453 80.512 102.415 31.842 3.016 0.370 -1.723 4.944 2.652 -1.860 571.32274 -0.01452 ... 100.586 76.300 67.311 52.631 42.555 0.996 2.897 1.836 2.068 2.078 -2.117 685.20672 -0.01022 ... 144.202 51.629 137.265 34.851 -6.946 4.495 3.946 -0.021 3.370 -0.218 -0.702 503.46700 0.06896 ... 61.874 -16.682 70.187 110.351 36.282 3.118 0.568 -2.061 4.836 2.913 -2.001 566.94034 -0.02808 ... 86.082 71.294 82.197 49.346 47.209 0.573 2.445 2.296 2.511 2.222 -2.395 671.16806 -0.07043 ... 138.280 46.658 141.559 34.390 -7.982 4.284 3.605 0.147 3.536 -0.253 -0.829 558.61416 0.02405 ... 83.747 71.884 82.001 44.997 43.393 0.671 2.400 2.361 2.358 1.992 -2.159 683.87144 0.00626 ... 140.694 45.728 143.517 39.668 -7.093 4.247 3.657 0.087 3.737 -0.221 -0.729 500.77747 0.05052 ... 68.772 -16.366 60.290 108.232 34.883 3.732 0.716 -2.288 4.466 2.601 -1.889 567.90239 0.00935 ... 75.955 72.508 97.846 48.175 40.430 0.230 2.171 2.661 2.761 2.125 -2.254 680.99448 -0.01368 ... 137.264 44.633 142.740 32.734 -5.190 4.325 3.636 0.063 3.128 -0.222 -0.554 ______________________________________________________________________________ fit after: 7 iterations, ALAMDA= 0.10E-07 FINAL RESULTS OF LEAST SQUARES FIT: R( 9, 4) = 2.887013 +- 0.011451 O3-O7 2.7936 R(12, 9) = 2.658095 +- 0.018661 O3-O4 2.6987 R(15, 1) = 2.970076 +- 0.012184 O1-O2 2.9271 R(18,15) = 2.757635 +- 0.019243 O2-O6 2.7264 R(21,18) = 2.800473 +- 0.026337 O5-O6 2.8085 A( 9, 4, 3) = 123.469757 +- 0.366963 O3-O7-C 123.75 A(12, 9, 4) = 95.778000 +- 0.381734 O4-O3-O7 90.46 A(15, 1, 2) = 121.068695 +- 0.612216 O2-O1-C 115.36 A(18,15, 1) = 73.630621 +- 0.368581 O6-O2-O1 72.65 A(21,18,15) = 86.374328 +- 0.786797 O5-O6-O2 82.44 D( 9, 4, 3, 2) = [ 13.516435 ] FIXED 13.51 D(12, 9, 4, 3) = [ -95.987545 ] FIXED -95.98 D(15, 1, 2, 3) = [ 96.214488 ] FIXED 96.21 D(18,15, 1, 2) = [ -5.054563 ] FIXED -5.05 D(21,18,15, 1) = -76.142253 +- 0.576017 O5-O6-O2-O1 -81.14 D(23,21,22,18) = [ -73.308241 ] FIXED Chi-squared = 0.0406411237 = Sum( (Iobs-calc)**2 ) Deviation of fit = 0.082301 uA^2 = Sqrt(Chisq/Ndegf), Ndegf= 6 Note that the fit is to moments of inertia but it also corresponds to: Deviation of fit = 0.138219 MHz = Sqrt( Sum( (Bo-c)**2 )/Ndegf ) Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 494.52691 494.62110 -0.09418 1021.94440 1021.74981 0.19459 1 b 558.12643 558.06791 0.05853 905.49198 905.58694 -0.09496 1 c 670.94921 670.85304 0.09618 753.22990 753.33789 -0.10799 2 a 507.07818 507.06236 0.01582 996.64910 996.68020 -0.03110 2 b 559.43435 559.48540 -0.05104 903.37500 903.29258 0.08242 2 c 683.59134 683.59691 -0.00557 739.29990 739.29388 0.00602 3 a 496.18651 496.23059 -0.04408 1018.52630 1018.43582 0.09048 3 b 571.32274 571.33726 -0.01452 884.57710 884.55461 0.02249 3 c 685.20672 685.21693 -0.01022 737.55700 737.54600 0.01100 4 a 503.46700 503.39803 0.06896 1003.79769 1003.93521 -0.13752 4 b 566.94034 566.96842 -0.02808 891.41480 891.37065 0.04415 4 c 671.16806 671.23849 -0.07043 752.98430 752.90529 0.07901 5 b 558.61416 558.59011 0.02405 904.70140 904.74035 -0.03895 5 c 683.87144 683.86518 0.00626 738.99710 739.00386 -0.00676 6 a 500.77747 500.72694 0.05052 1009.18880 1009.29062 -0.10182 6 b 567.90239 567.89304 0.00935 889.90470 889.91936 -0.01466 6 c 680.99448 681.00816 -0.01368 742.11910 742.10419 0.01491 Deviations for constants excluded from the fit: Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 5 a 507.60939 508.10579 -0.49639 995.60610 994.63345 0.97265 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 9, 4) 1.000 2: R(12, 9) -0.060 1.000 3: R(15, 1) -0.139 0.590 1.000 4: R(18,15) -0.430 0.288 0.498 1.000 5: R(21,18) 0.238 0.645 0.484 0.118 1.000 6: A( 9, 4, 3) -0.291 -0.517 -0.713 -0.263 -0.714 1.000 7: A(12, 9, 4) -0.584 -0.663 -0.357 -0.053 -0.525 0.378 1.000 8: A(15, 1, 2) -0.052 -0.796 -0.836 -0.195 -0.729 0.853 0.486 1.000 9: A(18,15, 1) 0.369 -0.219 -0.781 -0.675 0.075 0.246 0.089 0.366 10: A(21,18,15) 0.103 -0.659 -0.717 -0.651 -0.757 0.745 0.411 0.747 11: D(21,18,15, 1) 0.354 -0.196 -0.678 -0.413 -0.010 0.362 -0.017 0.494 9 10 11 9: A(18,15, 1) 1.000 10: A(21,18,15) 0.419 1.000 11: D(21,18,15, 1) 0.764 0.504 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 0.841365 0.035703 -1.606937 15.9949150 2 1.830973 0.444309 -1.006441 12.0000000 3 2.354039 -0.133073 0.291889 12.0000000 4 1.545257 -1.142795 0.862064 15.9949150 5 2.435564 1.287347 -1.413823 1.0078250 6 2.507964 0.718555 0.980665 1.0078250 7 3.354760 -0.551047 0.073188 1.0078250 8 0.895134 -0.675806 1.452666 1.0078250 9 -0.593535 -2.461695 -0.559524 15.9949150 10 0.219467 -2.085333 -0.151025 1.0078250 11 -0.499229 -2.183748 -1.481264 1.0078250 12 -2.535617 -0.906592 0.376128 15.9949150 13 -1.895004 -1.582078 0.028894 1.0078250 14 -3.364450 -1.379624 0.519790 1.0078250 15 -1.809716 1.326159 -1.249379 15.9949150 16 -1.125152 0.908758 -1.795703 1.0078250 17 -2.174322 0.575965 -0.737371 1.0078250 18 -0.099773 2.557369 0.529600 15.9949150 19 -0.769655 2.249337 -0.130225 1.0078250 20 -0.322411 3.480518 0.703734 1.0078250 21 -0.349455 0.247737 2.093541 15.9949150 22 -0.323382 1.149269 1.711783 1.0078250 23 -1.133924 -0.156587 1.676449 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC MASS 1 0.84136 0.00977 0.03570 0.02144 -1.60694 0.00339 15.994915 2 1.83097 0.00650 0.44431 0.01773 -1.00644 0.01048 12.000000 3 2.35404 0.00461 -0.13307 0.01375 0.29189 0.01135 12.000000 4 1.54526 0.00699 -1.14279 0.00969 0.86206 0.01211 15.994915 5 2.43556 0.00992 1.28735 0.02340 -1.41382 0.01971 1.007825 6 2.50796 0.01190 0.71856 0.01610 0.98066 0.01576 1.007825 7 3.35476 0.00440 -0.55105 0.02067 0.07319 0.01764 1.007825 8 0.89513 0.00899 -0.67581 0.01170 1.45267 0.00664 1.007825 9 -0.59354 0.02079 -2.46170 0.00630 -0.55952 0.01850 15.994915 10 0.21947 0.01647 -2.08533 0.00445 -0.15102 0.01529 1.007825 11 -0.49923 0.02487 -2.18375 0.01122 -1.48126 0.01656 1.007825 12 -2.53562 0.00732 -0.90659 0.01778 0.37613 0.01548 15.994915 13 -1.89500 0.00968 -1.58208 0.01323 0.02889 0.01404 1.007825 14 -3.36445 0.00876 -1.37962 0.02319 0.51979 0.02116 1.007825 15 -1.80972 0.00931 1.32616 0.01184 -1.24938 0.01218 15.994915 16 -1.12515 0.01262 0.90876 0.01380 -1.79570 0.00878 1.007825 17 -2.17432 0.00815 0.57596 0.01363 -0.73737 0.01623 1.007825 18 -0.09977 0.03110 2.55737 0.00833 0.52960 0.01869 15.994915 19 -0.76966 0.02403 2.24934 0.00861 -0.13022 0.01346 1.007825 20 -0.32241 0.04129 3.48052 0.01026 0.70373 0.02481 1.007825 21 -0.34945 0.03148 0.24774 0.03348 2.09354 0.00595 15.994915 22 -0.32338 0.02057 1.14927 0.02938 1.71178 0.01007 1.007825 23 -1.13392 0.03458 -0.15659 0.03418 1.67645 0.01378 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 ______________________________________________________________________________