____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 14.VI.2021 Zbigniew KISIEL ______________________________________________________________________________ Based on reordered unscaled coordinates ______________________________________________________________________________ ! ! calculation = hf3c-87-1285-mp2.log Energy: -381346.9241904 ! ! NUMBER OF ATOMS = 14 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 1.227062 0.000000 0.000000 12.0000000 3 2 1 0 1.513954 125.696454 0.000000 12.0000000 4 3 2 1 1.402494 115.540675 -5.396902 15.9949150 5 2 3 4 1.116312 114.423992 174.908082 1.0078250 6 3 2 1 1.110963 106.148183 121.280835 1.0078250 7 3 2 1 1.105673 106.510040 -125.968467 1.0078250 8 4 3 2 0.982114 108.183294 74.976092 1.0078250 9 1 2 3 2.831343 133.359353 -22.266598 15.9949150 10 9 1 2 0.978102 11.461764 98.135530 1.0078250 11 9 10 1 0.965398 104.242637 -69.241746 1.0078250 12 4 3 2 2.766198 106.248746 71.195131 15.9949150 13 12 9 1 0.983451 14.217814 -153.165401 1.0078250 14 12 13 9 0.965426 105.245593 138.313946 1.0078250 ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting --------------------------------------------- TOTAL NUMBER OF STRUCTURAL PARAMETERS: 8 --------------------------------------------- Parameters to be fitted: R( 9, 1) = 2.831343 R(12, 4) = 2.766198 A( 9, 1, 2) = 133.359353 A(12, 4, 3) = 106.248746 D(14,12,13, 9) = 138.313946 Fixed parameters: D( 9, 1, 2, 3) = -22.266598 D(12, 4, 3, 2) = 71.195131 A(13,12, 9) = 14.217814 --------------------------------------------- ! !----------------------------------------------------------------------- ! Constants for the parent + the two single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! (0+ + 0-)/2 -------------------------------------------------------------------------------------- TOTAL NUMBER OF SPECTROSCOPIC CONSTANTS: 9 Isotopic B_expt Ib_expt dI dB dB_el B_corr Ib_corr species (or g_bb) -------------------------------------------------------------------------------------- A 3146.68195 160.60696 0.00000 0.00000 0.00000 3146.68195 160.60696 B 1986.49745 254.40708 0.00000 0.00000 0.00000 1986.49745 254.40708 C 1425.14873 354.61493 0.00000 0.00000 0.00000 1425.14873 354.61493 2 A 3061.28155 165.08740 0.00000 0.00000 0.00000 3061.28155 165.08740 B 1940.98725 260.37214 0.00000 0.00000 0.00000 1940.98725 260.37214 C 1390.72060 363.39363 0.00000 0.00000 0.00000 1390.72060 363.39363 3 A 3100.27545 163.01100 0.00000 0.00000 0.00000 3100.27545 163.01100 B 1915.81710 263.79293 0.00000 0.00000 0.00000 1915.81710 263.79293 C 1382.11555 365.65612 0.00000 0.00000 0.00000 1382.11555 365.65612 -------------------------------------------------------------------------------------- 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 12 ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O2 = atom 9 ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 9 4 17.9991315 ------------------------------------------------------- ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 3143.66120 B = 2021.17652 C = 1435.00033 I.a = 160.76128 I.b = 250.04200 I.c = 352.18041 Isot.species 2: A = 3061.69252 B = 1971.78931 C = 1400.48631 I.a = 165.06524 I.b = 256.30477 I.c = 360.85966 Isot.species 3: A = 3095.64052 B = 1950.44052 C = 1392.52982 I.a = 163.25507 I.b = 259.11019 I.c = 362.92150 I.obs, I.obs-calc and derivatives: 160.60696 -0.15433 ... -0.967 16.536 1.984 -0.270 0.004 254.40708 4.36508 ... 74.948 62.770 0.496 0.562 0.048 354.61493 2.43451 ... 66.033 51.598 2.410 2.185 0.024 165.08740 0.02216 ... 0.859 15.345 2.208 -0.371 0.002 260.37214 4.06737 ... 72.269 69.895 0.302 0.735 0.047 363.39363 2.53398 ... 64.502 57.317 2.463 2.330 0.025 163.01100 -0.24407 ... -2.611 19.383 1.958 -0.191 0.006 263.79293 4.68274 ... 82.755 59.345 0.734 0.429 0.047 365.65612 2.73462 ... 72.286 50.172 2.636 2.159 0.023 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 3146.03958 B = 1988.44849 C = 1427.49286 I.a = 160.63975 I.b = 254.15746 I.c = 354.03260 Isot.species 2: A = 3062.79237 B = 1942.26203 C = 1393.65233 I.a = 165.00596 I.b = 260.20125 I.c = 362.62919 Isot.species 3: A = 3099.42748 B = 1917.36765 C = 1384.53485 I.a = 163.05560 I.b = 263.57961 I.c = 365.01718 I.obs, I.obs-calc and derivatives: 160.60696 -0.03279 ... -0.930 16.949 1.973 -0.274 0.003 254.40708 0.24962 ... 76.380 62.457 0.534 0.519 0.030 354.61493 0.58233 ... 66.926 51.253 2.446 2.187 -0.023 165.08740 0.08143 ... 0.732 15.900 2.196 -0.372 0.004 260.37214 0.17089 ... 73.871 69.397 0.339 0.688 0.027 363.39363 0.76445 ... 65.416 56.932 2.501 2.330 -0.021 163.01100 -0.04460 ... -2.462 19.723 1.947 -0.200 0.003 263.79293 0.21333 ... 84.180 59.099 0.774 0.390 0.031 365.65612 0.63894 ... 73.303 49.797 2.676 2.160 -0.024 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 1.4784412697 ALAMDA = 0.10E-03 Constants (value,error,change): R( 9, 1) = 2.87546 +- 0.03583 0.044118 R(12, 4) = 2.76340 +- 0.06425 -0.002802 A( 9, 1, 2) = 133.24664 +- 0.41462 -0.112710 A(12, 4, 3) = 105.93907 +- 0.73688 -0.309678 D(14,12,13, 9) = 167.83499 +- 113.59391 29.521047 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 3145.85346 B = 1990.13944 C = 1427.55629 I.a = 160.64925 I.b = 253.94151 I.c = 354.01687 Isot.species 2: A = 3062.18243 B = 1944.52169 C = 1393.32983 I.a = 165.03883 I.b = 259.89888 I.c = 362.71312 Isot.species 3: A = 3099.81585 B = 1918.64712 C = 1384.51046 I.a = 163.03517 I.b = 263.40384 I.c = 365.02361 I.obs, I.obs-calc and derivatives: 160.60696 -0.04230 ... -1.392 16.826 1.973 -0.228 0.001 254.40708 0.46557 ... 76.661 62.048 0.534 0.474 0.000 354.61493 0.59806 ... 66.823 51.677 2.440 2.167 -0.062 165.08740 0.04857 ... 0.264 15.708 2.200 -0.324 0.004 260.37214 0.47326 ... 74.143 69.036 0.336 0.643 -0.003 363.39363 0.68051 ... 65.315 57.360 2.495 2.309 -0.060 163.01100 -0.02417 ... -2.924 19.615 1.947 -0.154 -0.001 263.79293 0.38910 ... 84.459 58.655 0.775 0.346 0.003 365.65612 0.63251 ... 73.200 50.213 2.670 2.142 -0.062 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 1.8176919647 ALAMDA = 0.10E-02 Constants (value,error,change): R( 9, 1) = 2.87546 +- 0.04282 0.000000 R(12, 4) = 2.76340 +- 0.09195 0.000000 A( 9, 1, 2) = 133.24664 +- 0.99948 0.000000 A(12, 4, 3) = 105.93907 +- 3.99192 0.000000 D(14,12,13, 9) = 167.83499 +- 191.87026 0.000000 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 3145.94302 B = 1991.58916 C = 1426.89239 I.a = 160.64468 I.b = 253.75666 I.c = 354.18159 Isot.species 2: A = 3061.87095 B = 1946.10781 C = 1392.52587 I.a = 165.05562 I.b = 259.68706 I.c = 362.92253 Isot.species 3: A = 3100.28979 B = 1919.73502 C = 1383.77907 I.a = 163.01025 I.b = 263.25457 I.c = 365.21654 I.obs, I.obs-calc and derivatives: 160.60696 -0.03772 ... -1.702 16.875 1.972 -0.204 -0.002 254.40708 0.65042 ... 76.854 61.761 0.538 0.455 -0.012 354.61493 0.43334 ... 66.922 51.795 2.439 2.157 -0.070 165.08740 0.03178 ... -0.049 15.723 2.202 -0.300 0.002 260.37214 0.68509 ... 74.332 68.779 0.338 0.624 -0.015 363.39363 0.47110 ... 65.413 57.483 2.494 2.299 -0.068 163.01100 0.00075 ... -3.234 19.674 1.945 -0.130 -0.005 263.79293 0.53837 ... 84.657 58.347 0.780 0.327 -0.008 365.65612 0.43958 ... 73.301 50.329 2.670 2.132 -0.069 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 1.7876082855 ALAMDA = 0.10E-01 Constants (value,error,change): R( 9, 1) = 2.87546 +- 0.03343 0.000000 R(12, 4) = 2.76340 +- 0.06355 0.000000 A( 9, 1, 2) = 133.24664 +- 0.68164 0.000000 A(12, 4, 3) = 105.93907 +- 2.64784 0.000000 D(14,12,13, 9) = 167.83499 +- 126.67297 0.000000 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 3145.37455 B = 1989.36117 C = 1423.91449 I.a = 160.67371 I.b = 254.04085 I.c = 354.92230 Isot.species 2: A = 3061.54051 B = 1943.81944 C = 1389.61895 I.a = 165.07344 I.b = 259.99278 I.c = 363.68172 Isot.species 3: A = 3099.46401 B = 1917.69333 C = 1380.91287 I.a = 163.05368 I.b = 263.53484 I.c = 365.97458 I.obs, I.obs-calc and derivatives: 160.60696 -0.06676 ... -1.650 16.718 1.982 -0.204 -0.001 254.40708 0.36622 ... 76.840 61.905 0.531 0.460 -0.010 354.61493 -0.30738 ... 67.016 51.958 2.442 2.157 -0.068 165.08740 0.01396 ... 0.012 15.563 2.211 -0.299 0.002 260.37214 0.37937 ... 74.303 68.935 0.332 0.628 -0.013 363.39363 -0.28809 ... 65.508 57.649 2.497 2.299 -0.067 163.01100 -0.04268 ... -3.192 19.516 1.956 -0.129 -0.004 263.79293 0.25809 ... 84.660 58.485 0.774 0.332 -0.006 365.65612 -0.31846 ... 73.400 50.492 2.673 2.132 -0.068 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.6300144985 ALAMDA = 0.10E-02 Constants (value,error,change): R( 9, 1) = 2.87535 +- 0.01226 -0.000115 R(12, 4) = 2.74098 +- 0.01785 -0.022420 A( 9, 1, 2) = 133.58407 +- 0.19243 0.337429 A(12, 4, 3) = 107.37029 +- 0.63438 1.431220 D(14,12,13, 9) = 206.43802 +- 29.69824 38.603027 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 3145.98467 B = 1986.85723 C = 1425.15030 I.a = 160.64255 I.b = 254.36101 I.c = 354.61454 Isot.species 2: A = 3062.26474 B = 1941.11287 C = 1390.68920 I.a = 165.03440 I.b = 260.35529 I.c = 363.40184 Isot.species 3: A = 3099.96465 B = 1915.51381 C = 1382.18127 I.a = 163.02735 I.b = 263.83470 I.c = 365.63873 I.obs, I.obs-calc and derivatives: 160.60696 -0.03560 ... -1.651 16.760 1.982 -0.212 -0.002 254.40708 0.04607 ... 76.789 62.063 0.530 0.462 -0.014 354.61493 0.00039 ... 66.868 52.046 2.440 2.163 -0.071 165.08740 0.05300 ... 0.016 15.607 2.210 -0.307 0.002 260.37214 0.01685 ... 74.250 69.101 0.331 0.631 -0.016 363.39363 -0.00820 ... 65.353 57.757 2.496 2.305 -0.069 163.01100 -0.01634 ... -3.190 19.547 1.956 -0.138 -0.005 263.79293 -0.04177 ... 84.596 58.661 0.771 0.334 -0.010 365.65612 0.01739 ... 73.245 50.578 2.671 2.138 -0.070 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0088641239 ALAMDA = 0.10E-03 Constants (value,error,change): R( 9, 1) = 2.87524 +- 0.00164 -0.000102 R(12, 4) = 2.74848 +- 0.00219 0.007507 A( 9, 1, 2) = 133.49571 +- 0.03441 -0.088363 A(12, 4, 3) = 107.26284 +- 0.19464 -0.107451 D(14,12,13, 9) = 209.94115 +- 6.80393 3.503128 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 3145.95771 B = 1986.80277 C = 1425.13121 I.a = 160.64393 I.b = 254.36798 I.c = 354.61929 Isot.species 2: A = 3062.30107 B = 1941.03111 C = 1390.67976 I.a = 165.03244 I.b = 260.36626 I.c = 363.40430 Isot.species 3: A = 3099.87901 B = 1915.50767 C = 1382.17766 I.a = 163.03185 I.b = 263.83555 I.c = 365.63969 I.obs, I.obs-calc and derivatives: 160.60696 -0.03697 ... -1.620 16.740 1.982 -0.214 -0.001 254.40708 0.03910 ... 76.761 62.100 0.529 0.464 -0.013 354.61493 -0.00436 ... 66.853 52.050 2.440 2.164 -0.070 165.08740 0.05496 ... 0.049 15.589 2.211 -0.309 0.002 260.37214 0.00588 ... 74.221 69.137 0.330 0.633 -0.015 363.39363 -0.01067 ... 65.338 57.761 2.495 2.306 -0.069 163.01100 -0.02085 ... -3.159 19.526 1.957 -0.140 -0.004 263.79293 -0.04261 ... 84.568 58.700 0.770 0.336 -0.009 365.65612 0.01643 ... 73.228 50.582 2.671 2.139 -0.070 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0086043995 ALAMDA = 0.10E-04 Constants (value,error,change): R( 9, 1) = 2.87498 +- 0.00170 -0.000266 R(12, 4) = 2.74897 +- 0.00218 0.000482 A( 9, 1, 2) = 133.48863 +- 0.04433 -0.007082 A(12, 4, 3) = 107.23727 +- 0.26055 -0.025569 D(14,12,13, 9) = 208.94447 +- 9.36273 -0.996673 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 3145.95415 B = 1986.79765 C = 1425.12836 I.a = 160.64411 I.b = 254.36864 I.c = 354.61999 Isot.species 2: A = 3062.30464 B = 1941.02630 C = 1390.68130 I.a = 165.03225 I.b = 260.36690 I.c = 363.40390 Isot.species 3: A = 3099.86908 B = 1915.50631 C = 1382.17589 I.a = 163.03237 I.b = 263.83573 I.c = 365.64016 I.obs, I.obs-calc and derivatives: 160.60696 -0.03716 ... -1.614 16.737 1.982 -0.214 -0.001 254.40708 0.03844 ... 76.758 62.104 0.529 0.464 -0.012 354.61493 -0.00507 ... 66.852 52.047 2.440 2.164 -0.070 165.08740 0.05515 ... 0.055 15.587 2.211 -0.310 0.002 260.37214 0.00524 ... 74.218 69.140 0.330 0.633 -0.015 363.39363 -0.01027 ... 65.337 57.758 2.495 2.306 -0.068 163.01100 -0.02137 ... -3.153 19.524 1.957 -0.141 -0.004 263.79293 -0.04280 ... 84.565 58.704 0.770 0.336 -0.008 365.65612 0.01596 ... 73.228 50.580 2.671 2.139 -0.069 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 7: Chi-squared = 0.0086020524 ALAMDA = 0.10E-05 Constants (value,error,change): R( 9, 1) = 2.87497 +- 0.00171 -0.000006 R(12, 4) = 2.74900 +- 0.00225 0.000029 A( 9, 1, 2) = 133.48763 +- 0.04667 -0.000993 A(12, 4, 3) = 107.23090 +- 0.27894 -0.006372 D(14,12,13, 9) = 208.71810 +- 9.96248 -0.226374 ------------------------------------------------------------------------------ ITERATION 8 ------------------------------------------------------------------------------ Isot.species 1: A = 3145.95395 B = 1986.79730 C = 1425.12811 I.a = 160.64412 I.b = 254.36868 I.c = 354.62006 Isot.species 2: A = 3062.30516 B = 1941.02600 C = 1390.68151 I.a = 165.03222 I.b = 260.36694 I.c = 363.40385 Isot.species 3: A = 3099.86825 B = 1915.50632 C = 1382.17574 I.a = 163.03242 I.b = 263.83573 I.c = 365.64020 I.obs, I.obs-calc and derivatives: 160.60696 -0.03717 ... -1.613 16.737 1.982 -0.214 -0.001 254.40708 0.03840 ... 76.758 62.105 0.529 0.464 -0.012 354.61493 -0.00513 ... 66.852 52.047 2.440 2.164 -0.070 165.08740 0.05518 ... 0.055 15.587 2.211 -0.310 0.002 260.37214 0.00520 ... 74.217 69.141 0.330 0.633 -0.015 363.39363 -0.01021 ... 65.337 57.758 2.495 2.306 -0.068 163.01100 -0.02141 ... -3.153 19.523 1.957 -0.141 -0.004 263.79293 -0.04280 ... 84.565 58.704 0.770 0.336 -0.008 365.65612 0.01592 ... 73.228 50.580 2.671 2.139 -0.069 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 8: Chi-squared = 0.0086020363 ALAMDA = 0.10E-06 Constants (value,error,change): R( 9, 1) = 2.87497 +- 0.00171 -0.000001 R(12, 4) = 2.74900 +- 0.00226 0.000002 A( 9, 1, 2) = 133.48753 +- 0.04698 -0.000102 A(12, 4, 3) = 107.23024 +- 0.28147 -0.000658 D(14,12,13, 9) = 208.69461 +- 10.03940 -0.023487 ------------------------------------------------------------------------------ ITERATION 9 ------------------------------------------------------------------------------ Isot.species 1: A = 3145.95394 B = 1986.79729 C = 1425.12809 I.a = 160.64412 I.b = 254.36868 I.c = 354.62006 Isot.species 2: A = 3062.30521 B = 1941.02599 C = 1390.68154 I.a = 165.03221 I.b = 260.36695 I.c = 363.40384 Isot.species 3: A = 3099.86819 B = 1915.50634 C = 1382.17573 I.a = 163.03242 I.b = 263.83573 I.c = 365.64020 I.obs, I.obs-calc and derivatives: 160.60696 -0.03717 ... -1.613 16.737 1.982 -0.214 -0.001 254.40708 0.03839 ... 76.758 62.105 0.529 0.464 -0.012 354.61493 -0.00513 ... 66.852 52.047 2.440 2.164 -0.070 165.08740 0.05519 ... 0.055 15.587 2.211 -0.310 0.002 260.37214 0.00520 ... 74.217 69.141 0.330 0.633 -0.015 363.39363 -0.01021 ... 65.337 57.757 2.495 2.306 -0.068 163.01100 -0.02142 ... -3.153 19.523 1.957 -0.141 -0.004 263.79293 -0.04280 ... 84.565 58.704 0.770 0.336 -0.008 365.65612 0.01592 ... 73.228 50.579 2.671 2.139 -0.069 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 9: Chi-squared = 0.0086020361 ALAMDA = 0.10E-07 Constants (value,error,change): R( 9, 1) = 2.87497 +- 0.00171 0.000000 R(12, 4) = 2.74900 +- 0.00227 0.000000 A( 9, 1, 2) = 133.48752 +- 0.04702 -0.000009 A(12, 4, 3) = 107.23018 +- 0.28173 -0.000060 D(14,12,13, 9) = 208.69248 +- 10.04726 -0.002139 ------------------------------------------------------------------------------ ITERATION 10 ------------------------------------------------------------------------------ Isot.species 1: A = 3145.95394 B = 1986.79728 C = 1425.12809 I.a = 160.64412 I.b = 254.36868 I.c = 354.62006 Isot.species 2: A = 3062.30522 B = 1941.02599 C = 1390.68154 I.a = 165.03221 I.b = 260.36695 I.c = 363.40384 Isot.species 3: A = 3099.86818 B = 1915.50634 C = 1382.17573 I.a = 163.03242 I.b = 263.83573 I.c = 365.64020 I.obs, I.obs-calc and derivatives: 160.60696 -0.03717 ... -1.613 16.737 1.982 -0.214 -0.001 254.40708 0.03839 ... 76.758 62.105 0.529 0.464 -0.012 354.61493 -0.00513 ... 66.852 52.047 2.440 2.164 -0.070 165.08740 0.05519 ... 0.055 15.587 2.211 -0.310 0.002 260.37214 0.00520 ... 74.217 69.141 0.330 0.633 -0.015 363.39363 -0.01021 ... 65.337 57.757 2.495 2.306 -0.068 163.01100 -0.02142 ... -3.153 19.523 1.957 -0.141 -0.004 263.79293 -0.04280 ... 84.565 58.704 0.770 0.336 -0.008 365.65612 0.01592 ... 73.228 50.579 2.671 2.139 -0.069 ______________________________________________________________________________ fit after: 10 iterations, ALAMDA= 0.10E-08 FINAL RESULTS OF LEAST SQUARES FIT: R( 9, 1) = 2.874972 +- 0.001709 O2-O4 2.8313 R(12, 4) = 2.748998 +- 0.002265 O1-O3 2.7321 A( 9, 1, 2) = 133.487521 +- 0.047019 O2-O4-C 133.36 A(12, 4, 3) = 107.230173 +- 0.281757 O1-O3-C 82.25 D( 9, 1, 2, 3) = [ -22.266598 ] FIXED O2-O4-C-C -22.27 D(12, 4, 3, 2) = [ 71.195131 ] FIXED O1-O3-C-C 71.20 A(13,12, 9) = [ 14.217814 ] FIXED H-O1-O2-O4 14.22 D(14,12,13, 9) = 208.692283 +- 10.048108 H-O1-H-O2 138.31 Chi-squared = 0.0086020361 = Sum( (Iobs-calc)**2 ) Deviation of fit = 0.046374 uA^2 = Sqrt(Chisq/Ndegf), Ndegf= 4 Note that the fit is to moments of inertia but it also corresponds to: Deviation of fit = 0.695936 MHz = Sqrt( Sum( (Bo-c)**2 )/Ndegf ) Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 160.60696 160.64412 -0.03717 3146.68195 3145.95394 0.72801 1 b 254.40708 254.36868 0.03839 1986.49745 1986.79728 -0.29983 1 c 354.61493 354.62006 -0.00513 1425.14873 1425.12809 0.02063 2 a 165.08740 165.03221 0.05519 3061.28155 3062.30522 -1.02367 2 b 260.37214 260.36695 0.00520 1940.98725 1941.02599 -0.03874 2 c 363.39363 363.40384 -0.01021 1390.72060 1390.68154 0.03906 3 a 163.01100 163.03242 -0.02142 3100.27545 3099.86818 0.40727 3 b 263.79293 263.83573 -0.04280 1915.81710 1915.50634 0.31076 3 c 365.65612 365.64020 0.01592 1382.11555 1382.17573 -0.06018 Correlation coefficients: 1 2 3 4 5 1: R( 9, 1) 1.000 2: R(12, 4) -0.936 1.000 3: A( 9, 1, 2) 0.406 -0.637 1.000 4: A(12, 4, 3) 0.047 -0.316 0.883 1.000 5: D(14,12,13, 9) 0.116 -0.372 0.915 0.995 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 0.632039 -1.502139 -0.211778 15.9949150 2 1.578897 -0.756816 -0.443372 12.0000000 3 1.703634 0.681093 0.013700 12.0000000 4 0.684134 1.136424 0.862395 15.9949150 5 2.444029 -1.126945 -1.043958 1.0078250 6 1.815528 1.289949 -0.908803 1.0078250 7 2.667377 0.757782 0.550199 1.0078250 8 -0.120890 1.287834 0.320584 1.0078250 9 -2.121978 -1.046962 0.476455 15.9949150 10 -1.161487 -1.226929 0.434592 1.0078250 11 -2.526808 -1.821105 0.065591 1.0078250 12 -1.592266 1.383065 -0.658842 15.9949150 13 -2.010226 0.559415 -0.321074 1.0078250 14 -2.132940 1.651588 -1.412243 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC MASS 1 0.63204 0.00297 -1.50214 0.00111 -0.21178 0.00200 15.994915 2 1.57890 0.00116 -0.75682 0.00349 -0.44337 0.00173 12.000000 3 1.70363 0.00162 0.68109 0.00316 0.01370 0.00073 12.000000 4 0.68413 0.00180 1.13642 0.00105 0.86239 0.00231 15.994915 5 2.44403 0.00145 -1.12695 0.00622 -1.04396 0.00320 1.007825 6 1.81553 0.00386 1.28995 0.00467 -0.90880 0.00155 1.007825 7 2.66738 0.00127 0.75778 0.00462 0.55020 0.00081 1.007825 8 -0.12089 0.00264 1.28783 0.00133 0.32058 0.00333 1.007825 9 -2.12198 0.00421 -1.04696 0.00379 0.47645 0.00135 15.994915 10 -1.16149 0.00443 -1.22693 0.00237 0.43459 0.00017 1.007825 11 -2.52681 0.00496 -1.82110 0.00396 0.06559 0.00083 1.007825 12 -1.59227 0.00497 1.38306 0.00664 -0.65884 0.00646 15.994915 13 -2.01023 0.00320 0.55941 0.00595 -0.32107 0.00378 1.007825 14 -2.13294 0.09224 1.65159 0.08032 -1.41224 0.09252 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 ______________________________________________________________________________