____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ CF3CH2Cl = HCFC133a, r_e^SE fit ______________________________________________________________________________ ! ! Declaration avoids using dihedral angles by means of dummy atoms 5 and 8 at ! bisectors of F'CF' and HCH ! ! key angles are related by: ! cos(beta) = cos(psi) * cos(alpha/2) ! where beta = A(HCC) ! alpha = A(HCH) ! psi = A(HCH bisector.CC) ! ! Starting values from MP2/aug-cc-pVTZ calculation ! NUMBER OF ATOMS = 10 (including 2 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 34.9688500 2 1 0 0 1.765955 0.000000 0.000000 12.0000000 3 2 1 0 1.510704 111.251160 0.000000 12.0000000 4 3 2 1 1.345627 108.727930 -180.000000 18.9984050 5 3 2 1 0.785494 130.081408 0.000000 0.0000000 6 3 5 4 1.336316 53.998587 90.000000 18.9984050 7 3 5 4 1.336316 53.998587 -90.000000 18.9984050 8 2 3 4 0.619213 123.877715 0.000000 0.0000000 9 2 8 1 1.085494 55.218856 -90.000000 1.0078250 10 2 8 1 1.085494 55.218856 90.000000 1.0078250 ! ! ! Structural Parameters: ! ! overriding alpha/2 and C-H are estimates based on CH2ClF calibration ! made by comparing r_e^SE and MP2/aug-cc-pVTZ calculation ! ! overriding gamma is calculated from estimated HCC and alpha/2 where ! HCC is from comparison between r_m^rho and MP2/aug-cc-pVTZ for ! ethyl chloride ! ! --++--++++++++++++++ cccccccccccccccccccc TOTAL NUMBER OF PARAMETERS: 11 Parameters to be fitted: ------------------------ R( 2, 1) = 1.800000 R( 3, 2) = 1.510704 R( 4, 3) = 1.345627 R( 6, 3) = 1.336316 , and at 1 more atom(s): 7 A( 3, 2, 1) = 111.251160 A( 4, 3, 2) = 108.727930 A( 5, 3, 2) = 130.081408 A( 6, 3, 5) = 53.998587 , and at 1 more atom(s): 7 Fixed parameters: ----------------- R( 9, 2) = 1.085600 , and at 1 more atom(s): 10 A( 8, 2, 3) = 123.588000 A( 9, 2, 8) = 55.106000 , and at 1 more atom(s): 10 ! ! !----------------------------------------------------------------------- ! ! Constants for the parent + 13C + 37Cl isotopic species ! ! ++--++++++++++++++--------------++++++++++++++ NO OF CONSTANTS IN INPUT: 18 A exp = 5332.84569 corr = 5366.27152 (dB = 33.42583) B exp = 1803.39875 corr = 1814.57706 (dB = 11.17831) C exp = 1784.67624 corr = 1795.76688 (dB = 11.09063) Isotopic species 2: A exp = 5332.82158 corr = 5366.21985 (dB = 33.39827) B exp = 1756.19954 corr = 1767.03547 (dB = 10.83593) C exp = 1738.43841 corr = 1749.18772 (dB = 10.74931) Isotopic species 3: A exp = 5285.63733 corr = 5318.74095 (dB = 33.10362) B exp = 1802.13498 corr = 1813.18954 (dB = 11.05456) C exp = 1778.12585 corr = 1789.06243 (dB = 10.93658) Isotopic species 4: A exp = 5333.39146 corr = 5366.24700 (dB = 32.85554) B exp = 1799.88335 corr = 1810.91578 (dB = 11.03242) C exp = 1781.23154 corr = 1792.17746 (dB = 10.94592) Isotopic species 5: A exp = 5285.53961 corr = 5318.61761 (dB = 33.07800) B exp = 1755.18690 corr = 1765.90157 (dB = 10.71467) C exp = 1732.39521 corr = 1742.99519 (dB = 10.59998) Isotopic species 6: A exp = 5333.36724 corr = 5366.19527 (dB = 32.82803) B exp = 1752.56295 corr = 1763.25640 (dB = 10.69345) C exp = 1734.87318 corr = 1745.48114 (dB = 10.60796) ! ! 37Cl = atom 1 (isotopic species 2) ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 1 4 36.9659026 ! ! 13C1 = atom 2 (isotopic species 3) ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 ! ! 13C2 = atom 3 (isotopic species 4) ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 3 4 13.0033548 ! ! 13C1 + 37Cl (isotopic species 5) ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 1 4 36.9659026 atom no.,parameter no.,value 2 4 13.0033548 ! ! 13C2 + 37Cl (isotopic species 6) ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 1 4 36.9659026 atom no.,parameter no.,value 3 4 13.0033548 ______________________________________________________________________________ after: 9 iterations, ALAMDA= 0.10E-11 FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.763661 +- 0.000115 C-Cl R( 3, 2) = 1.509854 +- 0.000974 C-C R( 4, 3) = 1.342942 +- 0.001161 C-F R( 6, 3) = 1.329354 +- 0.001042 C-F' and at atom 7 R( 9, 2) = [ 1.085600 ] FIXED C-H and at atom 10 A( 3, 2, 1) = 111.277984 +- 0.043278 Cl-C-C A( 4, 3, 2) = 108.639731 +- 0.116660 C-C-F A( 5, 3, 2) = 130.107987 +- 0.050255 phi A( 8, 2, 3) = [ 123.588000 ] FIXED psi A( 6, 3, 5) = 54.074692 +- 0.062000 F'CF'/2 and at atom 7 A( 9, 2, 8) = [ 55.106000 ] FIXED HCH/2 and at atom 10 Chi-squared = 0.0000000801 Deviation of fit = 0.000090 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 94.17694 94.17697 -0.00003 5366.2715 5366.2697 0.0018 1 b 278.51063 278.51062 0.00001 1814.5771 1814.5772 -0.0001 1 c 281.42796 281.42799 -0.00003 1795.7669 1795.7667 0.0002 2 a 94.17784 94.17777 0.00007 5366.2199 5366.2241 -0.0042 2 b 286.00389 286.00389 0.00000 1767.0355 1767.0354 0.0000 2 c 288.92211 288.92206 0.00005 1749.1877 1749.1880 -0.0003 3 a 95.01854 95.01859 -0.00005 5318.7410 5318.7382 0.0028 3 b 278.72376 278.72363 0.00013 1813.1895 1813.1904 -0.0009 3 c 282.48260 282.48262 -0.00002 1789.0624 1789.0623 0.0001 4 a 94.17737 94.17747 -0.00011 5366.2470 5366.2408 0.0062 4 b 279.07372 279.07377 -0.00005 1810.9158 1810.9155 0.0003 4 c 281.99161 281.99165 -0.00004 1792.1775 1792.1772 0.0003 5 a 95.02075 95.02063 0.00012 5318.6176 5318.6242 -0.0066 5 b 286.18753 286.18762 -0.00009 1765.9016 1765.9010 0.0005 5 c 289.94860 289.94865 -0.00005 1742.9952 1742.9949 0.0003 6 a 94.17827 94.17828 0.00000 5366.1953 5366.1952 0.0001 6 b 286.61686 286.61687 -0.00001 1763.2564 1763.2563 0.0001 6 c 289.53565 289.53555 0.00010 1745.4811 1745.4817 -0.0006 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 3, 2) -0.865 1.000 3: R( 4, 3) -0.815 0.991 1.000 4: R( 6, 3) 0.838 -0.997 -0.998 1.000 5: A( 3, 2, 1) 0.816 -0.994 -0.998 0.999 1.000 6: A( 4, 3, 2) 0.839 -0.997 -0.998 1.000 0.999 1.000 7: A( 5, 3, 2) -0.835 0.991 0.995 -0.996 -0.996 -0.996 1.000 8: A( 6, 3, 5) -0.838 0.997 0.998 -1.000 -0.999 -1.000 0.996 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.953372 0.020604 0.000000 34.9688500 2 -0.461651 -0.920283 0.000000 12.0000000 3 0.752357 -0.022595 0.000000 12.0000000 4 1.854048 -0.790560 0.000000 18.9984050 5 0.802051 0.761325 0.000000 0.0000000 6 0.801701 0.755815 -1.076488 18.9984050 7 0.801701 0.755815 1.076488 18.9984050 8 -0.430401 -1.538706 0.000000 0.0000000 9 -0.430310 -1.540520 0.890422 1.0078250 10 -0.430310 -1.540520 -0.890422 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -1.95337 0.00001 0.02060 0.00014 0.00000 0.00000 2 -0.46165 0.00008 -0.92028 0.00004 0.00000 0.00000 3 0.75236 0.00005 -0.02259 0.00159 0.00000 0.00000 4 1.85405 0.00009 -0.79056 0.00041 0.00000 0.00000 5 0.80205 0.00009 0.76133 0.00159 0.00000 0.00000 6 0.80170 0.00008 0.75581 0.00018 -1.07649 0.00000 7 0.80170 0.00008 0.75581 0.00018 1.07649 0.00000 8 -0.43040 0.00050 -1.53871 0.00005 0.00000 0.00000 9 -0.43031 0.00050 -1.54052 0.00006 0.89042 0.00000 10 -0.43031 0.00050 -1.54052 0.00006 -0.89042 0.00000 | | | 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 ______________________________________________________________________________