____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ W: (H2O)2HBr, r0 -> A(5,3,4) modified to reproduce HBr.a=38.34 ______________________________________________________________________________ ! ! This data set has the same atom numbering as for (H2O)2HCl ! ! The ab initio quadrupolar angle theta.za=37.82 ! ab initio structural angle HBr.a =36.78 delta=1.04 ! ! Experimental quadrupolar angle for 79Br species = 39.38 ! Predicted experimental structural angle = 38.34 ! ! The HBr.a angle is reproduced by fixing A(5.3.4) ! !--------------------- ! ! r0 parameters for H2O and HBr ! NUMBER OF ATOMS = 12 (including 4 dummy atoms) NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 0.0000010 2 1 0 0 0.500000 0.000000 0.000000 0.0000010 3 2 1 0 0.500000 90.000000 0.000000 78.9183290 4 3 2 1 1.424260 90.000000 90.000000 1.0078252 5 3 4 2 3.241700 9.700000 180.000000 15.9949150 6 5 3 2 0.965000 91.162772 180.000000 1.0078252 7 5 6 3 0.965000 104.780000 156.577000 1.0078252 8 5 3 2 2.818000 71.656400 180.000000 15.9949150 9 8 5 3 0.965000 94.213313 0.000000 1.0078252 10 8 9 3 0.965000 104.780000 -156.577000 1.0078252 11 8 9 3 0.500000 52.390000 -156.577000 0.0000001 12 5 6 3 0.500000 52.390000 156.577000 0.0000001 TOTAL NUMBER OF PARAMETERS: 9 Parameters to be fitted: ------------------------ R( 5, 3) = 3.241700 R( 8, 5) = 2.818000 A( 8, 5, 3) = 71.656400 A( 6, 5, 3) = 91.162772 A( 9, 8, 5) = 94.213313 D(10, 8, 9, 3) = -125.000000 , and at 1 more atom(s): -7 Fixed parameters: ----------------- Laurie d_H( 6, 5) = 0.000000 , and at 3 more atom(s): 7 9 10 Laurie d_H( 4, 3) = 0.000000 c_a = 0.000000 ! ! Rotational constants for the measured W states ! NO OF CONSTANTS IN INPUT: 21 A = 6770.08600 B = 2077.06810 C = 1591.88080 Isotopic species 2: A = 6769.58300 B = 2061.26590 C = 1582.55280 Isotopic species 3: A = 6750.42620 B = 2032.73470 C = 1564.92230 Isotopic species 4: A = 6402.55000 B = 2018.35450 C = 1536.78980 Isotopic species 5: A = 6402.59500 B = 2002.38190 C = 1527.48810 Isotopic species 6: A = 6510.57000 B = 1985.76800 C = 1523.89700 Isotopic species 7: A = 6509.60000 B = 1970.15660 C = 1514.65970 ! ! 81Br ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 3 4 80.9162920 ! ! O..DO 79Br, the OD..O shortening parameter adjusted manually for smallest ! deviation of fit ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 6 4 2.0141018 atom no.,parameter no.,value 8 1 -0.0045000 ! ! O..H18O 79Br ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 5 4 17.9991600 ! ! O..H18O 81Br ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 5 4 17.9991600 atom no.,parameter no.,value 3 4 80.9162920 ! ! 18O..HO 79Br ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 8 4 17.9991600 ! ! 18O..HO 81Br ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 8 4 17.9991600 atom no.,parameter no.,value 3 4 80.9162920 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 6856.58763 B = 2085.28330 C = 1609.81110 I.a = 73.70707 I.b = 242.35508 I.c = 313.93684 Isot.species 2: A = 6856.10442 B = 2069.37208 C = 1600.28574 I.a = 73.71227 I.b = 244.21853 I.c = 315.80548 Isot.species 3: A = 6836.25558 B = 2039.34623 C = 1581.21485 I.a = 73.92629 I.b = 247.81423 I.c = 319.61438 Isot.species 4: A = 6479.80112 B = 2026.18465 C = 1553.67408 I.a = 77.99298 I.b = 249.42397 I.c = 325.27994 Isot.species 5: A = 6479.47855 B = 2010.10439 C = 1544.18338 I.a = 77.99686 I.b = 251.41929 I.c = 327.27914 Isot.species 6: A = 6591.71351 B = 1992.16388 C = 1539.77488 I.a = 76.66884 I.b = 253.68345 I.c = 328.21617 Isot.species 7: A = 6591.02604 B = 1976.46133 C = 1530.34032 I.a = 76.67683 I.b = 255.69891 I.c = 330.23962 I.obs, I.obs-calc and derivatives: 74.64883 0.94176 ... 3.112 46.263 -0.389 0.035 0.027 -0.043 243.31364 0.95856 ... 134.587 15.216 4.143 0.032 0.057 -0.043 317.47290 3.53606 ... 137.700 61.441 3.753 0.067 0.083 -0.140 74.65438 0.94211 ... 3.096 46.286 -0.388 0.035 0.027 -0.043 245.17895 0.96042 ... 135.676 15.269 4.171 0.032 0.057 -0.044 319.34417 3.53869 ... 138.773 61.517 3.783 0.068 0.083 -0.140 74.86624 0.93995 ... 2.787 47.256 -0.373 0.045 0.028 -0.043 248.62025 0.80602 ... 138.224 14.159 4.083 0.101 0.056 -0.042 322.94192 3.32754 ... 141.011 61.376 3.710 0.147 0.083 -0.139 78.93402 0.94104 ... 2.455 50.065 -0.339 0.033 0.029 -0.043 250.39160 0.96763 ... 141.662 12.114 4.030 0.033 0.054 -0.042 328.85370 3.57376 ... 144.117 62.142 3.690 0.066 0.083 -0.139 78.93347 0.93660 ... 2.441 50.084 -0.338 0.033 0.029 -0.043 252.38892 0.96964 ... 142.840 12.158 4.058 0.033 0.055 -0.042 330.85627 3.57713 ... 145.281 62.205 3.720 0.066 0.083 -0.140 77.62439 0.95555 ... 4.277 47.021 -0.479 0.037 0.025 -0.042 254.50053 0.81708 ... 137.431 20.027 4.577 0.029 0.058 -0.042 331.63594 3.41977 ... 141.708 67.011 4.097 0.067 0.082 -0.138 77.63595 0.95912 ... 4.254 47.053 -0.477 0.037 0.025 -0.042 256.51718 0.81827 ... 138.599 20.097 4.609 0.030 0.058 -0.043 333.65845 3.41883 ... 142.853 67.113 4.131 0.068 0.082 -0.139 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 6805.65797 B = 2079.77839 C = 1595.82332 I.a = 74.25866 I.b = 242.99657 I.c = 316.68857 Isot.species 2: A = 6805.22626 B = 2063.86578 C = 1586.41450 I.a = 74.26337 I.b = 244.87010 I.c = 318.56681 Isot.species 3: A = 6788.25682 B = 2035.31182 C = 1568.58652 I.a = 74.44901 I.b = 248.30545 I.c = 322.18753 Isot.species 4: A = 6435.28092 B = 2020.86060 C = 1540.58739 I.a = 78.53255 I.b = 250.08108 I.c = 328.04306 Isot.species 5: A = 6434.99828 B = 2004.78260 C = 1531.20972 I.a = 78.53600 I.b = 252.08669 I.c = 330.05212 Isot.species 6: A = 6545.29053 B = 1987.91689 C = 1527.43305 I.a = 77.21262 I.b = 254.22542 I.c = 330.86819 Isot.species 7: A = 6544.66531 B = 1972.20271 C = 1518.10514 I.a = 77.21999 I.b = 256.25105 I.c = 332.90119 I.obs, I.obs-calc and derivatives: 74.64883 0.39018 ... 2.916 46.822 -0.393 0.057 0.017 -0.017 243.31364 0.31708 ... 135.101 14.821 4.158 0.016 0.087 -0.020 317.47290 0.78432 ... 138.016 61.630 3.765 0.074 0.104 -0.080 74.65438 0.39101 ... 2.901 46.843 -0.392 0.057 0.017 -0.017 245.17895 0.30886 ... 136.192 14.875 4.186 0.016 0.088 -0.020 319.34417 0.77736 ... 139.091 61.705 3.794 0.074 0.105 -0.080 74.86624 0.41723 ... 2.611 47.770 -0.376 0.066 0.018 -0.017 248.62025 0.31480 ... 138.666 13.808 4.098 0.086 0.086 -0.020 322.94192 0.75439 ... 141.276 61.564 3.722 0.152 0.104 -0.079 78.93402 0.40147 ... 2.264 50.613 -0.341 0.054 0.020 -0.018 250.39160 0.31051 ... 142.172 11.735 4.042 0.018 0.084 -0.019 328.85370 0.81063 ... 144.434 62.335 3.701 0.072 0.104 -0.080 78.93347 0.39747 ... 2.251 50.631 -0.340 0.054 0.020 -0.018 252.38892 0.30223 ... 143.352 11.779 4.071 0.018 0.084 -0.020 330.85627 0.80415 ... 145.601 62.397 3.731 0.073 0.104 -0.080 77.62439 0.41177 ... 4.059 47.603 -0.483 0.060 0.015 -0.017 254.50053 0.27511 ... 137.957 19.568 4.591 0.014 0.088 -0.020 331.63594 0.76775 ... 142.015 67.158 4.107 0.074 0.103 -0.079 77.63595 0.41596 ... 4.038 47.634 -0.482 0.060 0.015 -0.017 256.51718 0.26613 ... 139.126 19.639 4.623 0.014 0.089 -0.020 333.65845 0.75726 ... 143.163 67.259 4.141 0.074 0.103 -0.079 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 6.0254672842 ALAMDA = 0.10E-03 Constants (value,error,change): R( 5, 3) = 3.24419 +- 0.02223 0.002492 R( 8, 5) = 2.81177 +- 0.02790 -0.006225 A( 8, 5, 3) = 71.53153 +- 0.54313 -0.124871 A( 6, 5, 3) = 88.91242 +- 6.51411 -2.250354 A( 9, 8, 5) = 94.60783 +- 47.60651 0.394517 D(10, 8, 9, 3) = -154.68694 +- 7.45419 -29.686942 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 6770.31750 B = 2077.14934 C = 1591.95005 I.a = 74.64628 I.b = 243.30413 I.c = 317.45909 Isot.species 2: A = 6769.89190 B = 2061.25637 C = 1582.57478 I.a = 74.65097 I.b = 245.18008 I.c = 319.33973 Isot.species 3: A = 6752.85096 B = 2032.81607 C = 1564.84392 I.a = 74.83935 I.b = 248.61030 I.c = 322.95809 Isot.species 4: A = 6401.96455 B = 2018.30476 C = 1536.83346 I.a = 78.94124 I.b = 250.39777 I.c = 328.84436 Isot.species 5: A = 6401.68710 B = 2002.24661 C = 1527.48941 I.a = 78.94466 I.b = 252.40598 I.c = 330.85598 Isot.species 6: A = 6511.73282 B = 1985.71328 C = 1523.95190 I.a = 77.61053 I.b = 254.50754 I.c = 331.62399 Isot.species 7: A = 6511.11542 B = 1970.01576 C = 1514.65576 I.a = 77.61789 I.b = 256.53552 I.c = 333.65932 I.obs, I.obs-calc and derivatives: 74.64883 0.00255 ... 2.912 46.993 -0.393 0.058 0.015 -0.015 243.31364 0.00952 ... 135.137 14.685 4.171 0.015 0.090 -0.021 317.47290 0.01381 ... 138.048 61.666 3.778 0.074 0.105 -0.076 74.65438 0.00341 ... 2.896 47.014 -0.392 0.058 0.015 -0.015 245.17895 -0.00113 ... 136.228 14.738 4.200 0.016 0.090 -0.021 319.34417 0.00444 ... 139.123 61.741 3.807 0.074 0.105 -0.076 74.86624 0.02688 ... 2.605 47.945 -0.377 0.067 0.016 -0.015 248.62025 0.00995 ... 138.704 13.669 4.111 0.086 0.088 -0.021 322.94192 -0.01618 ... 141.308 61.603 3.735 0.153 0.104 -0.076 78.93402 -0.00722 ... 2.254 50.797 -0.341 0.055 0.018 -0.015 250.39160 -0.00617 ... 142.222 11.590 4.054 0.017 0.086 -0.020 328.85370 0.00934 ... 144.475 62.376 3.713 0.073 0.104 -0.076 78.93347 -0.01119 ... 2.241 50.815 -0.340 0.055 0.018 -0.015 252.38892 -0.01705 ... 143.402 11.633 4.084 0.018 0.087 -0.021 330.85627 0.00028 ... 145.642 62.437 3.744 0.073 0.104 -0.076 77.62439 0.01386 ... 4.058 47.778 -0.484 0.061 0.013 -0.015 254.50053 -0.00701 ... 137.976 19.421 4.605 0.013 0.090 -0.021 331.63594 0.01195 ... 142.033 67.188 4.121 0.075 0.103 -0.075 77.63595 0.01807 ... 4.036 47.808 -0.483 0.061 0.013 -0.015 256.51718 -0.01834 ... 139.146 19.491 4.637 0.013 0.091 -0.021 333.65845 -0.00087 ... 143.181 67.288 4.154 0.075 0.103 -0.076 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0030450637 ALAMDA = 0.10E-04 Constants (value,error,change): R( 5, 3) = 3.24748 +- 0.00075 0.003285 R( 8, 5) = 2.81690 +- 0.00052 0.005121 A( 8, 5, 3) = 71.39131 +- 0.01622 -0.140222 A( 6, 5, 3) = 88.74662 +- 0.14956 -0.165800 A( 9, 8, 5) = 98.40331 +- 1.30496 3.795475 D(10, 8, 9, 3) = -156.55501 +- 0.21986 -1.868072 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 6769.74499 B = 2077.17910 C = 1591.92849 I.a = 74.65259 I.b = 243.30064 I.c = 317.46339 Isot.species 2: A = 6769.31999 B = 2061.28584 C = 1582.55360 I.a = 74.65728 I.b = 245.17658 I.c = 319.34401 Isot.species 3: A = 6752.30692 B = 2032.85873 C = 1564.83283 I.a = 74.84538 I.b = 248.60508 I.c = 322.96038 Isot.species 4: A = 6401.43514 B = 2018.32701 C = 1536.80889 I.a = 78.94777 I.b = 250.39501 I.c = 328.84961 Isot.species 5: A = 6401.15818 B = 2002.26863 C = 1527.46524 I.a = 78.95118 I.b = 252.40320 I.c = 330.86122 Isot.species 6: A = 6511.18405 B = 1985.76782 C = 1523.94715 I.a = 77.61707 I.b = 254.50055 I.c = 331.62502 Isot.species 7: A = 6510.56742 B = 1970.06976 C = 1514.65129 I.a = 77.62442 I.b = 256.52849 I.c = 333.66031 I.obs, I.obs-calc and derivatives: 74.64883 -0.00376 ... 2.909 47.000 -0.393 0.058 0.015 -0.015 243.31364 0.01300 ... 135.137 14.671 4.171 0.015 0.090 -0.021 317.47290 0.00951 ... 138.045 61.658 3.778 0.074 0.105 -0.076 74.65438 -0.00290 ... 2.894 47.021 -0.392 0.058 0.015 -0.015 245.17895 0.00237 ... 136.228 14.724 4.200 0.016 0.090 -0.022 319.34417 0.00016 ... 139.121 61.733 3.808 0.074 0.105 -0.076 74.86624 0.02085 ... 2.603 47.952 -0.376 0.067 0.016 -0.015 248.62025 0.01517 ... 138.703 13.655 4.111 0.086 0.088 -0.021 322.94192 -0.01846 ... 141.306 61.595 3.735 0.153 0.104 -0.076 78.93402 -0.01375 ... 2.251 50.804 -0.341 0.055 0.018 -0.015 250.39160 -0.00341 ... 142.222 11.575 4.054 0.017 0.087 -0.021 328.85370 0.00409 ... 144.473 62.368 3.714 0.073 0.104 -0.076 78.93347 -0.01772 ... 2.238 50.821 -0.339 0.055 0.018 -0.015 252.38892 -0.01428 ... 143.402 11.619 4.084 0.018 0.087 -0.021 330.85627 -0.00495 ... 145.640 62.429 3.744 0.073 0.104 -0.076 77.62439 0.00732 ... 4.055 47.785 -0.484 0.061 0.013 -0.015 254.50053 -0.00002 ... 137.976 19.405 4.605 0.013 0.090 -0.021 331.63594 0.01091 ... 142.030 67.179 4.121 0.075 0.103 -0.075 77.63595 0.01154 ... 4.034 47.816 -0.482 0.061 0.013 -0.015 256.51718 -0.01131 ... 139.145 19.474 4.637 0.013 0.091 -0.021 333.65845 -0.00185 ... 143.178 67.278 4.154 0.075 0.103 -0.076 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0024902197 ALAMDA = 0.10E-05 Constants (value,error,change): R( 5, 3) = 3.24756 +- 0.00075 0.000084 R( 8, 5) = 2.81690 +- 0.00045 -0.000001 A( 8, 5, 3) = 71.38224 +- 0.01522 -0.009066 A( 6, 5, 3) = 88.71511 +- 0.13573 -0.031511 A( 9, 8, 5) = 98.65492 +- 1.29244 0.251617 D(10, 8, 9, 3) = -156.59403 +- 0.21072 -0.039016 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 6769.74265 B = 2077.17891 C = 1591.92827 I.a = 74.65262 I.b = 243.30066 I.c = 317.46343 Isot.species 2: A = 6769.31763 B = 2061.28565 C = 1582.55338 I.a = 74.65730 I.b = 245.17660 I.c = 319.34405 Isot.species 3: A = 6752.30445 B = 2032.85887 C = 1564.83281 I.a = 74.84541 I.b = 248.60506 I.c = 322.96039 Isot.species 4: A = 6401.43187 B = 2018.32718 C = 1536.80882 I.a = 78.94781 I.b = 250.39499 I.c = 328.84963 Isot.species 5: A = 6401.15490 B = 2002.26881 C = 1527.46517 I.a = 78.95122 I.b = 252.40318 I.c = 330.86123 Isot.species 6: A = 6511.18389 B = 1985.76807 C = 1523.94731 I.a = 77.61707 I.b = 254.50052 I.c = 331.62499 Isot.species 7: A = 6510.56725 B = 1970.07001 C = 1514.65145 I.a = 77.62442 I.b = 256.52845 I.c = 333.66027 I.obs, I.obs-calc and derivatives: 74.64883 -0.00379 ... 2.909 47.000 -0.393 0.058 0.015 -0.015 243.31364 0.01298 ... 135.137 14.671 4.171 0.015 0.090 -0.021 317.47290 0.00947 ... 138.045 61.658 3.778 0.074 0.105 -0.076 74.65438 -0.00293 ... 2.894 47.021 -0.392 0.058 0.015 -0.015 245.17895 0.00235 ... 136.227 14.724 4.200 0.016 0.090 -0.022 319.34417 0.00012 ... 139.121 61.733 3.808 0.074 0.105 -0.076 74.86624 0.02083 ... 2.603 47.952 -0.376 0.067 0.016 -0.015 248.62025 0.01519 ... 138.703 13.655 4.111 0.086 0.088 -0.021 322.94192 -0.01847 ... 141.305 61.595 3.735 0.153 0.104 -0.076 78.93402 -0.01379 ... 2.251 50.804 -0.341 0.055 0.018 -0.015 250.39160 -0.00339 ... 142.222 11.575 4.054 0.017 0.087 -0.021 328.85370 0.00407 ... 144.473 62.368 3.714 0.073 0.104 -0.076 78.93347 -0.01776 ... 2.238 50.821 -0.339 0.055 0.018 -0.015 252.38892 -0.01426 ... 143.402 11.619 4.084 0.018 0.087 -0.021 330.85627 -0.00497 ... 145.640 62.429 3.744 0.073 0.104 -0.076 77.62439 0.00732 ... 4.055 47.785 -0.484 0.061 0.013 -0.015 254.50053 0.00001 ... 137.976 19.405 4.605 0.013 0.090 -0.021 331.63594 0.01095 ... 142.030 67.179 4.121 0.075 0.103 -0.075 77.63595 0.01153 ... 4.034 47.816 -0.482 0.061 0.013 -0.015 256.51718 -0.01127 ... 139.145 19.474 4.637 0.013 0.091 -0.021 333.65845 -0.00182 ... 143.178 67.278 4.154 0.075 0.103 -0.076 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0024902029 ALAMDA = 0.10E-06 Constants (value,error,change): R( 5, 3) = 3.24756 +- 0.00075 -0.000004 R( 8, 5) = 2.81689 +- 0.00045 -0.000003 A( 8, 5, 3) = 71.38216 +- 0.01527 -0.000084 A( 6, 5, 3) = 88.71483 +- 0.13579 -0.000280 A( 9, 8, 5) = 98.66536 +- 1.30621 0.010439 D(10, 8, 9, 3) = -156.59398 +- 0.21099 0.000054 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 6769.74263 B = 2077.17890 C = 1591.92827 I.a = 74.65262 I.b = 243.30067 I.c = 317.46343 Isot.species 2: A = 6769.31762 B = 2061.28564 C = 1582.55338 I.a = 74.65731 I.b = 245.17660 I.c = 319.34405 Isot.species 3: A = 6752.30443 B = 2032.85887 C = 1564.83281 I.a = 74.84541 I.b = 248.60506 I.c = 322.96039 Isot.species 4: A = 6401.43181 B = 2018.32719 C = 1536.80882 I.a = 78.94781 I.b = 250.39499 I.c = 328.84963 Isot.species 5: A = 6401.15485 B = 2002.26882 C = 1527.46518 I.a = 78.95122 I.b = 252.40318 I.c = 330.86123 Isot.species 6: A = 6511.18395 B = 1985.76807 C = 1523.94732 I.a = 77.61707 I.b = 254.50052 I.c = 331.62499 Isot.species 7: A = 6510.56731 B = 1970.07001 C = 1514.65146 I.a = 77.62442 I.b = 256.52845 I.c = 333.66027 I.obs, I.obs-calc and derivatives: 74.64883 -0.00379 ... 2.909 47.000 -0.393 0.058 0.015 -0.015 243.31364 0.01298 ... 135.137 14.671 4.171 0.015 0.090 -0.021 317.47290 0.00947 ... 138.045 61.658 3.778 0.074 0.105 -0.076 74.65438 -0.00293 ... 2.894 47.021 -0.392 0.058 0.015 -0.015 245.17895 0.00235 ... 136.227 14.724 4.200 0.016 0.090 -0.022 319.34417 0.00012 ... 139.121 61.733 3.808 0.074 0.105 -0.076 74.86624 0.02082 ... 2.603 47.952 -0.376 0.067 0.016 -0.015 248.62025 0.01519 ... 138.703 13.655 4.111 0.086 0.088 -0.021 322.94192 -0.01847 ... 141.305 61.595 3.735 0.153 0.104 -0.076 78.93402 -0.01379 ... 2.251 50.804 -0.341 0.055 0.018 -0.015 250.39160 -0.00339 ... 142.222 11.575 4.054 0.017 0.087 -0.021 328.85370 0.00407 ... 144.473 62.368 3.714 0.073 0.104 -0.076 78.93347 -0.01776 ... 2.238 50.821 -0.339 0.055 0.018 -0.015 252.38892 -0.01425 ... 143.402 11.619 4.084 0.018 0.087 -0.021 330.85627 -0.00497 ... 145.640 62.429 3.744 0.073 0.104 -0.076 77.62439 0.00732 ... 4.055 47.785 -0.484 0.061 0.013 -0.015 254.50053 0.00001 ... 137.976 19.405 4.605 0.013 0.090 -0.021 331.63594 0.01095 ... 142.030 67.179 4.121 0.075 0.103 -0.075 77.63595 0.01153 ... 4.034 47.816 -0.482 0.061 0.013 -0.015 256.51718 -0.01127 ... 139.145 19.474 4.637 0.013 0.091 -0.021 333.65845 -0.00182 ... 143.178 67.278 4.154 0.075 0.103 -0.076 ______________________________________________________________________________ after: 5 iterations, ALAMDA= 0.10E-07 FINAL RESULTS OF LEAST SQUARES FIT: R( 5, 3) = 3.247558 +- 0.000754 R( 8, 5) = 2.816892 +- 0.000448 A( 8, 5, 3) = 71.382154 +- 0.015275 A( 6, 5, 3) = 88.714822 +- 0.135800 A( 9, 8, 5) = 98.665688 +- 1.307658 D(10, 8, 9, 3) = -156.593975 +- 0.210987 and at atom -7 Laurie d_H( 6, 5) = [ 0.000000 ] FIXED and at atom 7 9 10 Laurie d_H( 4, 3) = [ 0.000000 ] FIXED c_a = [ 0.000000 ] FIXED Chi-squared = 0.0024902029 Deviation of fit = 0.012885 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 74.64883 74.65262 -0.00379 6770.0860 6769.7426 0.3434 1 b 243.31364 243.30067 0.01298 2077.0681 2077.1789 -0.1108 1 c 317.47290 317.46343 0.00947 1591.8808 1591.9283 -0.0475 2 a 74.65438 74.65731 -0.00293 6769.5830 6769.3176 0.2654 2 b 245.17895 245.17660 0.00235 2061.2659 2061.2856 -0.0197 2 c 319.34417 319.34405 0.00012 1582.5528 1582.5534 -0.0006 3 a 74.86624 74.84541 0.02082 6750.4262 6752.3044 -1.8782 3 b 248.62025 248.60506 0.01519 2032.7347 2032.8589 -0.1242 3 c 322.94192 322.96039 -0.01847 1564.9223 1564.8328 0.0895 4 a 78.93402 78.94781 -0.01379 6402.5500 6401.4318 1.1182 4 b 250.39160 250.39499 -0.00339 2018.3545 2018.3272 0.0273 4 c 328.85370 328.84963 0.00407 1536.7898 1536.8088 -0.0190 5 a 78.93347 78.95122 -0.01776 6402.5950 6401.1548 1.4402 5 b 252.38892 252.40318 -0.01425 2002.3819 2002.2688 0.1131 5 c 330.85627 330.86123 -0.00497 1527.4881 1527.4652 0.0229 6 a 77.62439 77.61707 0.00732 6510.5700 6511.1840 -0.6140 6 b 254.50053 254.50052 0.00001 1985.7680 1985.7681 -0.0001 6 c 331.63594 331.62499 0.01095 1523.8970 1523.9473 -0.0503 7 a 77.63595 77.62442 0.01153 6509.6000 6510.5673 -0.9673 7 b 256.51718 256.52845 -0.01127 1970.1566 1970.0700 0.0866 7 c 333.65845 333.66027 -0.00182 1514.6597 1514.6515 0.0082 Correlation coefficients: 1 2 3 4 5 6 1: R( 5, 3) 1.000 2: R( 8, 5) 0.615 1.000 3: A( 8, 5, 3) -0.229 0.492 1.000 4: A( 6, 5, 3) -0.093 -0.111 0.386 1.000 5: A( 9, 8, 5) -0.801 -0.872 -0.397 -0.155 1.000 6: D(10, 8, 9, 3) 0.074 0.223 -0.071 0.013 0.022 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 1.287145 -0.332614 -0.507704 0.0000010 2 1.287414 -0.342988 -0.007812 0.0000010 3 0.977280 0.049119 0.000493 78.9183290 4 -0.139895 -0.834126 -0.017235 1.0078252 5 -1.873050 -1.506934 -0.030264 15.9949150 6 -2.316403 -0.649998 -0.012241 1.0078252 7 -2.520316 -2.126568 0.327962 1.0078252 8 -2.363063 1.266408 0.027555 15.9949150 9 -1.448917 1.575481 0.033476 1.0078252 10 -2.870774 2.006241 -0.327555 1.0078252 11 -2.190515 1.711630 -0.120785 0.0000001 12 -2.335980 -1.406179 0.129563 0.0000001 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 1.28714 0.00008 -0.33261 0.00028 -0.50770 0.00006 2 1.28741 0.00009 -0.34299 0.00028 -0.00781 0.00007 3 0.97728 0.00004 0.04912 0.00018 0.00049 0.00003 4 -0.13989 0.00025 -0.83413 0.00019 -0.01724 0.00015 5 -1.87305 0.00113 -1.50693 0.00041 -0.03026 0.00028 6 -2.31640 0.00217 -0.65000 0.00104 -0.01224 0.00014 7 -2.52032 0.00230 -2.12657 0.00156 0.32796 0.00283 8 -2.36306 0.00078 1.26641 0.00084 0.02755 0.00023 9 -1.44892 0.00659 1.57548 0.02022 0.03348 0.00046 10 -2.87077 0.01631 2.00624 0.01254 -0.32756 0.00284 11 -2.19051 0.00964 1.71163 0.00319 -0.12079 0.00031 12 -2.33598 0.00112 -1.40618 0.00109 0.12956 0.00027 | | | 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 ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 74.65262 243.30067 317.46343 0.00000 0.00000 0.00000 2 74.65731 245.17660 319.34405 0.00000 0.00000 0.00000 3 74.84541 248.60506 322.96039 0.00000 0.00000 0.00000 4 78.94781 250.39499 328.84963 0.00000 0.00000 0.00000 5 78.95122 252.40318 330.86123 0.00000 0.00000 0.00000 6 77.61707 254.50052 331.62499 0.00000 0.00000 0.00000 7 77.62442 256.52845 333.66027 0.00000 0.00000 0.00000 ** Only this value is the total EPSILON for the degenerate constant in linear and symmetric tops, the other value does not contain the rm() c and d contributions. ______________________________________________________________________________