____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ Salicyl aldehyde, fit of r_e^SE geometry ______________________________________________________________________________ ! ! Bv-B0 corrections are from an anharmonic MP2/DZP made with CFOUR ! Planarity is assumed and starting values for the geometry are MP2+(MP2-HF)/4 ! for CH and MP2/6-31G** for CCH (as used earlier for benzaldehyde) ! ! Atom numbering in this file is carried over from that used in ab initio ! calculations, but that in the alphanumerical descriptors of parameters ! of fit is consistent with that in the paper ! NUMBER OF ATOMS = 15 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 12.0000000 2 1 0 0 1.469550 0.000000 0.000000 12.0000000 3 2 1 0 1.396953 119.830554 0.000000 12.0000000 4 3 2 1 1.407757 118.815546 180.000000 12.0000000 5 4 3 2 1.386551 119.718131 0.000000 12.0000000 6 2 3 4 1.394039 121.171443 0.000000 12.0000000 7 6 2 3 1.388398 120.165192 0.000000 12.0000000 8 1 2 6 1.227183 124.256579 180.000000 15.9949146 9 1 2 6 1.100000 115.976000 0.000000 1.0078250 10 3 2 1 1.339060 123.201959 0.000000 15.9949146 11 4 3 2 1.080800 118.340000 180.000000 1.0078250 12 5 7 6 1.081000 119.743000 180.000000 1.0078250 13 7 6 2 1.080600 120.494000 180.000000 1.0078250 14 6 2 1 1.082700 118.777000 0.000000 1.0078250 15 10 3 2 0.976077 107.990671 0.000000 1.0078250 ! ! Salicyl aldehyde has 15 atoms so that complete description of its planar ! geometry is given by 14 bond distances and 13 interbond angles ! TOTAL NUMBER OF PARAMETERS: 27 Parameters to be fitted: ------------------------ R( 2, 1) = 1.420000 R( 3, 2) = 1.396953 R( 4, 3) = 1.407757 R( 5, 4) = 1.386551 R( 6, 2) = 1.394039 R( 7, 6) = 1.388398 R( 8, 1) = 1.227183 R( 9, 1) = 1.100000 R(10, 3) = 1.339060 R(11, 4) = 1.080800 R(12, 5) = 1.081000 R(13, 7) = 1.080600 R(14, 6) = 1.082700 R(15,10) = 0.976077 A( 3, 2, 1) = 119.830554 A( 4, 3, 2) = 118.815546 A( 5, 4, 3) = 119.718131 A( 6, 2, 3) = 121.171443 A( 7, 6, 2) = 120.165192 A( 8, 1, 2) = 124.256579 A( 9, 1, 2) = 115.976000 A(10, 3, 2) = 123.201959 A(11, 4, 3) = 118.340000 A(12, 5, 7) = 119.743000 A(13, 7, 6) = 120.494000 A(14, 6, 2) = 118.777000 A(15,10, 3) = 107.990671 ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS IN INPUT: 78 B exp = 1493.63766 corr = 1502.88066 (dB = 9.24300) C exp = 1020.12014 corr = 1026.72714 (dB = 6.60700) Isotopic species 2: B exp = 1493.31502 corr = 1502.50615 (dB = 9.19113) C exp = 1019.33577 corr = 1025.90067 (dB = 6.56490) Isotopic species 3: B exp = 1493.67360 corr = 1502.87782 (dB = 9.20422) C exp = 1018.76818 corr = 1025.32836 (dB = 6.56018) Isotopic species 4: B exp = 1486.24768 corr = 1495.45190 (dB = 9.20422) C exp = 1013.42103 corr = 1019.98121 (dB = 6.56018) Isotopic species 5: B exp = 1470.04309 corr = 1479.13143 (dB = 9.08834) C exp = 1008.82743 corr = 1015.34596 (dB = 6.51853) Isotopic species 6: B exp = 1474.66170 corr = 1483.74218 (dB = 9.08048) C exp = 1009.14810 corr = 1015.66212 (dB = 6.51401) Isotopic species 7: B exp = 1491.01189 corr = 1500.18755 (dB = 9.17566) C exp = 1014.47652 corr = 1021.02097 (dB = 6.54445) Isotopic species 8: B exp = 1481.52467 corr = 1490.66894 (dB = 9.14427) C exp = 1012.23209 corr = 1018.76648 (dB = 6.53439) Isotopic species 9: B exp = 1434.51080 corr = 1443.32570 (dB = 8.81490) C exp = 991.79420 corr = 998.16465 (dB = 6.37045) Isotopic species 10: B exp = 1484.44807 corr = 1493.54894 (dB = 9.10087) C exp = 1003.99403 corr = 1010.46501 (dB = 6.47098) Isotopic species 11: B exp = 1478.20015 corr = 1487.42182 (dB = 9.22167) C exp = 1009.75024 corr = 1016.36247 (dB = 6.61223) Isotopic species 12: B exp = 1483.72121 corr = 1492.87856 (dB = 9.15735) C exp = 1004.62071 corr = 1011.07646 (dB = 6.45575) Isotopic species 13: B exp = 1456.75307 corr = 1465.61475 (dB = 8.86168) C exp = 997.11595 corr = 1003.49072 (dB = 6.37477) Isotopic species 14: B exp = 1448.38844 corr = 1457.18138 (dB = 8.79294) C exp = 982.30805 corr = 988.54170 (dB = 6.23366) Isotopic species 15: B exp = 1403.26278 corr = 1411.63265 (dB = 8.36987) C exp = 948.72447 corr = 954.64154 (dB = 5.91707) Isotopic species 16: B exp = 1468.66155 corr = 1477.80446 (dB = 9.14291) C exp = 994.56390 corr = 1001.02714 (dB = 6.46324) Isotopic species 17: B exp = 1441.19832 corr = 1450.02777 (dB = 8.82945) C exp = 986.96796 corr = 993.34611 (dB = 6.37814) Isotopic species 18: B exp = 1433.16200 corr = 1441.92881 (dB = 8.76681) C exp = 972.46114 corr = 978.70037 (dB = 6.23923) Isotopic species 19: B exp = 1388.61661 corr = 1396.96366 (dB = 8.34705) C exp = 939.26766 corr = 945.18962 (dB = 5.92196) Isotopic species 20: B exp = 1479.43950 corr = 1488.60557 (dB = 9.16607) C exp = 1004.34500 corr = 1010.79876 (dB = 6.45376) Isotopic species 21: B exp = 1464.93492 corr = 1474.08545 (dB = 9.15053) C exp = 994.31321 corr = 1000.77030 (dB = 6.45709) Isotopic species 22: B exp = 1444.50251 corr = 1453.27754 (dB = 8.77503) C exp = 983.46544 corr = 989.71978 (dB = 6.25434) Isotopic species 23: B exp = 1445.49109 corr = 1454.33143 (dB = 8.84034) C exp = 996.50909 corr = 1002.88899 (dB = 6.37990) Isotopic species 24: B exp = 1492.30148 corr = 1501.46850 (dB = 9.16702) C exp = 1006.45615 corr = 1012.92954 (dB = 6.47339) Isotopic species 25: B exp = 1479.13275 corr = 1488.24600 (dB = 9.11325) C exp = 1003.64120 corr = 1010.05325 (dB = 6.41205) Isotopic species 26: B exp = 1479.47850 corr = 1488.60619 (dB = 9.12769) C exp = 1002.97803 corr = 1009.38576 (dB = 6.40773) NO OF CONSTANTS TO FIT TO: 52 NO OF EXCLUDED CONSTANTS: 26 ! ! 2 = 13C1 ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 2 4 13.0033544 ! ! 3 = 13C2 ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 3 4 13.0033544 ! ! 4 = 13C3 ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 4 4 13.0033544 ! ! 5 = 13C4 ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 5 4 13.0033544 ! ! 6 = 13C5 ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 7 4 13.0033544 ! ! 7 = 13C6 ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 6 4 13.0033544 ! ! 8 = 13C7 ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 1 4 13.0033544 ! ! 9 = 18O-C-H ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 8 4 17.9991604 ! ! 10 = 18O-H ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 10 4 17.9991604 ! ! 11 = OD ! ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 15 4 2.0141018 ! ! 12 = D3 ! ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 11 4 2.0141018 ! ! 13 = D5 ! ISOTOPIC SPECIES 13, changes from parent species: atom no.,parameter no.,value 13 4 2.0141018 ! ! 14 = D3,5 ! ISOTOPIC SPECIES 14, changes from parent species: atom no.,parameter no.,value 11 4 2.0141018 atom no.,parameter no.,value 13 4 2.0141018 ! ! 15 = D3,4,5,6 ! ISOTOPIC SPECIES 15, changes from parent species: atom no.,parameter no.,value 11 4 2.0141018 atom no.,parameter no.,value 12 4 2.0141018 atom no.,parameter no.,value 13 4 2.0141018 atom no.,parameter no.,value 14 4 2.0141018 ! ! 16 = OD+D3 ! ISOTOPIC SPECIES 16, changes from parent species: atom no.,parameter no.,value 11 4 2.0141018 atom no.,parameter no.,value 15 4 2.0141018 ! ! 17 = OD+D5 ! ISOTOPIC SPECIES 17, changes from parent species: atom no.,parameter no.,value 13 4 2.0141018 atom no.,parameter no.,value 15 4 2.0141018 ! ! 18 = OD+D3,5 ! ISOTOPIC SPECIES 18, changes from parent species: atom no.,parameter no.,value 11 4 2.0141018 atom no.,parameter no.,value 13 4 2.0141018 atom no.,parameter no.,value 15 4 2.0141018 ! ! 19 = OD+D3,4,5,6 ! ISOTOPIC SPECIES 19, changes from parent species: atom no.,parameter no.,value 11 4 2.0141018 atom no.,parameter no.,value 12 4 2.0141018 atom no.,parameter no.,value 13 4 2.0141018 atom no.,parameter no.,value 14 4 2.0141018 atom no.,parameter no.,value 15 4 2.0141018 ! ! 20 = D7 ! ISOTOPIC SPECIES 20, changes from parent species: atom no.,parameter no.,value 9 4 2.0141018 ! ! 21 = OD+D7 ! ISOTOPIC SPECIES 21, changes from parent species: atom no.,parameter no.,value 9 4 2.0141018 atom no.,parameter no.,value 15 4 2.0141018 ! ! 22 = D4,6 ! ISOTOPIC SPECIES 22, changes from parent species: atom no.,parameter no.,value 12 4 2.0141018 atom no.,parameter no.,value 14 4 2.0141018 ! ! 23 = D4 ! ISOTOPIC SPECIES 23, changes from parent species: atom no.,parameter no.,value 12 4 2.0141018 ! ! 24 = D6 ! ISOTOPIC SPECIES 24, changes from parent species: atom no.,parameter no.,value 14 4 2.0141018 ! ! 25 = D7+13C1 ! ISOTOPIC SPECIES 25, changes from parent species: atom no.,parameter no.,value 9 4 2.0141018 atom no.,parameter no.,value 2 4 13.0033544 ! ! 26 = D7+13C2 ! ISOTOPIC SPECIES 26, changes from parent species: atom no.,parameter no.,value 9 4 2.0141018 atom no.,parameter no.,value 3 4 13.0033544 ______________________________________________________________________________ after: 8 iterations, ALAMDA= 0.10E-10 FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.454549 +- 0.000977 r(C1-C7) R( 3, 2) = 1.407256 +- 0.000818 r(C2-C1) R( 4, 3) = 1.392541 +- 0.001532 r(C3-C2) R( 5, 4) = 1.385005 +- 0.001065 r(C4-C3) R( 6, 2) = 1.402019 +- 0.001364 r(C6-C1) R( 7, 6) = 1.380617 +- 0.000817 r(C5-C6) R( 8, 1) = 1.223787 +- 0.000747 r(O2-C7) R( 9, 1) = 1.100533 +- 0.000613 r(H-C7) R(10, 3) = 1.340204 +- 0.001150 r(O1-C2) R(11, 4) = 1.081859 +- 0.000476 r(H-C3) R(12, 5) = 1.082065 +- 0.000345 r(H-C4) R(13, 7) = 1.080555 +- 0.000320 r(H-C5) R(14, 6) = 1.083691 +- 0.000624 r(H-C6) R(15,10) = 0.974251 +- 0.000374 r(H-O1) A( 3, 2, 1) = 120.620412 +- 0.148654 A(C2-C1-C7) A( 4, 3, 2) = 119.449114 +- 0.132216 A(C3-C2-C1) A( 5, 4, 3) = 119.863528 +- 0.062422 A(C4-C3-C2) A( 6, 2, 3) = 119.741887 +- 0.115194 A(C6-C1-C2) A( 7, 6, 2) = 120.725525 +- 0.052966 A(C5-C6-C1) A( 8, 1, 2) = 124.292662 +- 0.075209 A(O2-C7-C1) A( 9, 1, 2) = 115.913953 +- 0.065025 A(H-C7-C1) A(10, 3, 2) = 121.813647 +- 0.152288 A(O1-C2-C1) A(11, 4, 3) = 118.816699 +- 0.056248 A(H-C3-C2) A(12, 5, 7) = 119.522039 +- 0.071321 A(H-C4-C5) A(13, 7, 6) = 120.702921 +- 0.056519 A(H-C5-C6) A(14, 6, 2) = 118.697893 +- 0.067395 A(H-C6-C1) A(15,10, 3) = 107.901874 +- 0.053658 A(H-O1-C2) Chi-squared = 0.0000251108 Deviation of fit = 0.001002 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 b 336.27355 336.27269 0.00085 1502.8807 1502.8845 -0.0038 1 c 492.22329 492.22225 0.00104 1026.7271 1026.7293 -0.0022 2 b 336.35737 336.35721 0.00015 1502.5062 1502.5068 -0.0007 2 c 492.61983 492.61982 0.00001 1025.9007 1025.9007 0.0000 3 b 336.27418 336.27351 0.00067 1502.8778 1502.8808 -0.0030 3 c 492.89479 492.89477 0.00002 1025.3284 1025.3284 0.0000 4 b 337.94401 337.94449 -0.00048 1495.4519 1495.4498 0.0021 4 c 495.47874 495.47933 -0.00058 1019.9812 1019.9800 0.0012 5 b 341.67282 341.67286 -0.00004 1479.1314 1479.1313 0.0002 5 c 497.74070 497.74169 -0.00099 1015.3460 1015.3439 0.0020 6 b 340.61107 340.61172 -0.00065 1483.7422 1483.7393 0.0028 6 c 497.58576 497.58610 -0.00033 1015.6621 1015.6614 0.0007 7 b 336.87722 336.87767 -0.00045 1500.1875 1500.1856 0.0020 7 c 494.97417 494.97462 -0.00045 1021.0210 1021.0200 0.0009 8 b 339.02834 339.02884 -0.00050 1490.6689 1490.6667 0.0022 8 c 496.06953 496.07008 -0.00055 1018.7665 1018.7653 0.0011 9 b 350.14897 350.14910 -0.00012 1443.3257 1443.3252 0.0005 9 c 506.30827 506.30883 -0.00057 998.1646 998.1635 0.0011 10 b 338.37459 338.37488 -0.00029 1493.5489 1493.5477 0.0013 10 c 500.14499 500.14531 -0.00032 1010.4650 1010.4644 0.0007 11 b 339.76845 339.76767 0.00078 1487.4218 1487.4253 -0.0034 11 c 497.24289 497.24186 0.00103 1016.3625 1016.3646 -0.0021 12 b 338.52654 338.52733 -0.00079 1492.8786 1492.8751 0.0035 12 c 499.84252 499.84205 0.00048 1011.0765 1011.0774 -0.0010 13 b 344.82391 344.82216 0.00175 1465.6147 1465.6222 -0.0074 13 c 503.62101 503.62000 0.00101 1003.4907 1003.4927 -0.0020 14 b 346.81956 346.81919 0.00037 1457.1814 1457.1829 -0.0016 14 c 511.23691 511.23674 0.00018 988.5417 988.5420 -0.0003 15 b 358.01029 358.00930 0.00099 1411.6326 1411.6366 -0.0039 15 c 529.39139 529.39071 0.00067 954.6415 954.6428 -0.0012 16 b 341.97962 341.97843 0.00119 1477.8045 1477.8096 -0.0051 16 c 504.86045 504.86001 0.00044 1001.0271 1001.0280 -0.0009 17 b 348.53057 348.53194 -0.00136 1450.0278 1450.0221 0.0057 17 c 508.76427 508.76426 0.00001 993.3461 993.3461 0.0000 18 b 350.48818 350.48936 -0.00117 1441.9288 1441.9240 0.0048 18 c 516.37766 516.37838 -0.00072 978.7004 978.6990 0.0014 19 b 361.76962 361.77028 -0.00066 1396.9637 1396.9611 0.0026 19 c 534.68532 534.68642 -0.00111 945.1896 945.1877 0.0020 20 b 339.49827 339.49838 -0.00011 1488.6056 1488.6051 0.0005 20 c 499.97985 499.97930 0.00055 1010.7988 1010.7999 -0.0011 21 b 342.84241 342.84120 0.00121 1474.0855 1474.0907 -0.0052 21 c 504.99002 504.98956 0.00046 1000.7703 1000.7712 -0.0009 22 b 347.75120 347.75166 -0.00046 1453.2775 1453.2756 0.0019 22 c 510.62838 510.62846 -0.00008 989.7198 989.7196 0.0002 23 b 347.49920 347.49904 0.00016 1454.3314 1454.3321 -0.0007 23 c 503.92318 503.92277 0.00041 1002.8890 1002.8898 -0.0008 24 b 336.58982 336.58968 0.00013 1501.4685 1501.4691 -0.0006 24 c 498.92810 498.92762 0.00048 1012.9295 1012.9305 -0.0010 25 b 339.58029 339.58115 -0.00086 1488.2460 1488.2422 0.0038 25 c 500.34888 500.34936 -0.00049 1010.0532 1010.0523 0.0010 26 b 339.49812 339.49839 -0.00027 1488.6062 1488.6050 0.0012 26 c 500.67975 500.68030 -0.00055 1009.3858 1009.3846 0.0011 Deviations for constants excluded from the fit: Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 155.95939 155.94956 0.00983 3240.4525 3240.6569 -0.2043 2 a 156.27210 156.26260 0.00950 3233.9682 3234.1648 -0.1966 3 a 156.63023 156.62126 0.00897 3226.5738 3226.7587 -0.1849 4 a 157.54349 157.53484 0.00865 3207.8699 3208.0460 -0.1761 5 a 156.07773 156.06883 0.00890 3237.9956 3238.1803 -0.1847 6 a 156.98435 156.97438 0.00997 3219.2956 3219.5000 -0.2044 7 a 158.10667 158.09695 0.00972 3196.4433 3196.6398 -0.1965 8 a 157.05075 157.04124 0.00950 3217.9344 3218.1292 -0.1947 9 a 156.16918 156.15974 0.00944 3236.0995 3236.2952 -0.1957 10 a 161.78017 161.77043 0.00974 3123.8625 3124.0505 -0.1880 11 a 157.48432 157.47419 0.01013 3209.0751 3209.2815 -0.2065 12 a 161.32519 161.31472 0.01047 3132.6726 3132.8760 -0.2034 13 a 158.80619 158.79784 0.00834 3182.3635 3182.5307 -0.1672 14 a 164.42625 164.41755 0.00871 3073.5907 3073.7535 -0.1628 15 a 171.39082 171.38142 0.00941 2948.6935 2948.8554 -0.1619 16 a 162.89142 162.88157 0.00985 3102.5514 3102.7390 -0.1875 17 a 160.24379 160.23232 0.01147 3153.8133 3154.0391 -0.2258 18 a 165.90004 165.88903 0.01101 3046.2863 3046.4885 -0.2022 19 a 172.92561 172.91614 0.00946 2922.5227 2922.6827 -0.1600 20 a 160.49161 160.48092 0.01069 3148.9435 3149.1532 -0.2097 21 a 162.15784 162.14836 0.00948 3116.5870 3116.7692 -0.1822 22 a 162.88677 162.87680 0.00997 3102.6399 3102.8299 -0.1900 23 a 156.43365 156.42373 0.00993 3230.6285 3230.8335 -0.2050 24 a 162.34852 162.33793 0.01059 3112.9265 3113.1296 -0.2030 25 a 160.77840 160.76821 0.01018 3143.3266 3143.5257 -0.1991 26 a 161.19198 161.18191 0.01006 3135.2616 3135.4573 -0.1958 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 3, 2) -0.119 1.000 3: R( 4, 3) 0.727 -0.138 1.000 4: R( 5, 4) -0.312 -0.042 -0.460 1.000 5: R( 6, 2) -0.797 -0.385 -0.661 0.357 1.000 6: R( 7, 6) 0.031 0.142 -0.218 0.177 -0.164 1.000 7: R( 8, 1) -0.201 -0.111 0.013 -0.186 0.140 0.137 1.000 8: R( 9, 1) 0.031 0.140 -0.123 0.073 -0.102 0.026 -0.867 1.000 9: R(10, 3) -0.688 -0.081 -0.918 0.356 0.646 0.215 0.061 0.123 10: R(11, 4) 0.067 0.104 0.156 -0.775 -0.093 -0.002 0.209 -0.120 11: R(12, 5) -0.318 0.044 -0.361 0.583 0.353 0.180 -0.088 0.007 12: R(13, 7) 0.178 0.221 0.196 0.281 -0.240 0.355 0.184 -0.217 13: R(14, 6) 0.086 0.021 0.300 -0.012 -0.089 -0.693 -0.012 -0.164 14: R(15,10) -0.101 -0.162 0.122 0.062 0.136 -0.009 -0.093 0.083 15: A( 3, 2, 1) -0.835 -0.236 -0.840 0.398 0.917 0.065 0.277 -0.176 16: A( 4, 3, 2) -0.811 -0.121 -0.920 0.526 0.799 0.118 0.070 0.065 17: A( 5, 4, 3) 0.427 0.193 0.559 -0.876 -0.466 -0.179 0.110 -0.114 18: A( 6, 2, 3) 0.931 -0.073 0.867 -0.394 -0.818 0.103 -0.124 0.015 19: A( 7, 6, 2) -0.355 0.216 -0.063 -0.087 0.157 -0.778 -0.029 -0.030 20: A( 8, 1, 2) 0.466 0.413 0.369 -0.117 -0.652 -0.052 -0.776 0.734 21: A( 9, 1, 2) -0.516 -0.490 -0.314 0.197 0.734 -0.050 0.665 -0.669 22: A(10, 3, 2) 0.825 -0.048 0.969 -0.412 -0.778 -0.154 -0.082 -0.048 23: A(11, 4, 3) -0.306 -0.175 -0.536 0.759 0.339 0.048 -0.126 0.135 24: A(12, 5, 7) -0.337 -0.019 -0.381 0.726 0.371 0.199 -0.090 0.019 25: A(13, 7, 6) -0.191 -0.139 -0.194 -0.267 0.234 -0.606 -0.186 0.182 26: A(14, 6, 2) 0.189 -0.154 -0.143 0.015 -0.108 0.704 -0.015 0.111 27: A(15,10, 3) -0.615 0.288 -0.889 0.344 0.518 0.205 0.027 0.064 9 10 11 12 13 14 15 16 9: R(10, 3) 1.000 10: R(11, 4) -0.183 1.000 11: R(12, 5) 0.276 -0.392 1.000 12: R(13, 7) -0.244 -0.230 0.178 1.000 13: R(14, 6) -0.332 -0.126 -0.238 -0.160 1.000 14: R(15,10) -0.120 0.135 0.101 0.089 0.038 1.000 15: A( 3, 2, 1) 0.834 -0.107 0.375 -0.227 -0.196 0.031 1.000 16: A( 4, 3, 2) 0.947 -0.309 0.390 -0.219 -0.234 -0.022 0.922 1.000 17: A( 5, 4, 3) -0.612 0.803 -0.574 -0.118 0.102 -0.015 -0.547 -0.725 18: A( 6, 2, 3) -0.833 0.153 -0.358 0.257 0.038 -0.025 -0.902 -0.923 19: A( 7, 6, 2) 0.035 -0.014 -0.080 -0.474 0.670 0.026 0.111 0.123 20: A( 8, 1, 2) -0.414 -0.077 -0.173 0.024 0.067 -0.020 -0.733 -0.497 21: A( 9, 1, 2) 0.334 0.004 0.209 -0.066 0.004 0.029 0.729 0.468 22: A(10, 3, 2) -0.918 0.138 -0.376 0.236 0.277 0.096 -0.926 -0.952 23: A(11, 4, 3) 0.594 -0.779 0.317 0.018 -0.022 -0.132 0.416 0.653 24: A(12, 5, 7) 0.281 -0.444 0.829 0.251 -0.296 0.134 0.404 0.420 25: A(13, 7, 6) 0.240 0.180 -0.206 -0.856 0.338 -0.101 0.227 0.218 26: A(14, 6, 2) 0.186 0.081 0.106 0.067 -0.831 -0.056 0.058 0.065 27: A(15,10, 3) 0.754 -0.151 0.309 -0.206 -0.284 -0.435 0.707 0.756 17 18 19 20 21 22 23 24 17: A( 5, 4, 3) 1.000 18: A( 6, 2, 3) 0.542 1.000 19: A( 7, 6, 2) 0.051 -0.404 1.000 20: A( 8, 1, 2) 0.222 0.495 0.010 1.000 21: A( 9, 1, 2) -0.245 -0.482 0.029 -0.923 1.000 22: A(10, 3, 2) 0.559 0.925 -0.113 0.492 -0.460 1.000 23: A(11, 4, 3) -0.853 -0.469 0.048 -0.113 0.115 -0.464 1.000 24: A(12, 5, 7) -0.610 -0.356 -0.123 -0.195 0.253 -0.386 0.392 1.000 25: A(13, 7, 6) 0.116 -0.322 0.678 -0.024 0.052 -0.248 -0.049 -0.189 26: A(14, 6, 2) -0.061 0.182 -0.676 -0.042 -0.018 -0.108 -0.044 0.238 27: A(15,10, 3) -0.416 -0.732 0.051 -0.309 0.261 -0.879 0.370 0.303 25 26 27 25: A(13, 7, 6) 1.000 26: A(14, 6, 2) -0.217 1.000 27: A(15,10, 3) 0.215 0.156 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.659141 -1.055342 0.000000 12.0000000 2 -0.291176 -0.560991 0.000000 12.0000000 3 -0.028647 0.821560 0.000000 12.0000000 4 1.290403 1.267966 0.000000 12.0000000 5 2.328685 0.351338 0.000000 12.0000000 6 0.775029 -1.471411 0.000000 12.0000000 7 2.082137 -1.026922 0.000000 12.0000000 8 -2.651228 -0.338809 0.000000 15.9949146 9 -1.775043 -2.149755 0.000000 1.0078250 10 -1.015715 1.728116 0.000000 15.9949146 11 1.480484 2.332996 0.000000 1.0078250 12 3.349439 0.710402 0.000000 1.0078250 13 2.903599 -1.728919 0.000000 1.0078250 14 0.553498 -2.532217 0.000000 1.0078250 15 -1.863386 1.247887 0.000000 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -1.65914 0.00028 -1.05534 0.00062 0.00000 0.00000 2 -0.29118 0.00117 -0.56099 0.00086 0.00000 0.00000 3 -0.02865 0.00151 0.82156 0.00043 0.00000 0.00000 4 1.29040 0.00035 1.26797 0.00050 0.00000 0.00000 5 2.32868 0.00015 0.35134 0.00090 0.00000 0.00000 6 0.77503 0.00059 -1.47141 0.00044 0.00000 0.00000 7 2.08214 0.00022 -1.02692 0.00059 0.00000 0.00000 8 -2.65123 0.00008 -0.33881 0.00050 0.00000 0.00000 9 -1.77504 0.00017 -2.14976 0.00020 0.00000 0.00000 10 -1.01572 0.00024 1.72812 0.00020 0.00000 0.00000 11 1.48048 0.00020 2.33300 0.00018 0.00000 0.00000 12 3.34944 0.00012 0.71040 0.00078 0.00000 0.00000 13 2.90360 0.00010 -1.72892 0.00025 0.00000 0.00000 14 0.55350 0.00072 -2.53222 0.00022 0.00000 0.00000 15 -1.86339 0.00014 1.24789 0.00030 0.00000 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 ______________________________________________________________________________