Supplementary Material (ESI) for New Journal of Chemistry This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010 Gaussian input file for: [Dimethylbis(9-fluorenyl)silanediyl](borohydrido)neodymium(tetrahydrofurane) (3a): %Chk=GCG244.chk #p b3lyp/gen pseudo=read opt iop(4/5=2,4/11=1) gfinput Me2SiFlu2NdBH4THF 0 1 Si C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 C 5 B5 4 A4 3 D3 C 6 B6 5 A5 4 D4 C 7 B7 6 A6 5 D5 C 8 B8 7 A7 6 D6 C 9 B9 8 A8 7 D7 C 10 B10 9 A9 8 D8 C 11 B11 10 A10 9 D9 C 12 B12 11 A11 10 D10 C 13 B13 12 A12 11 D11 C 1 B14 2 A13 14 D12 C 15 B15 1 A14 2 D13 C 16 B16 15 A15 1 D14 C 17 B17 16 A16 15 D15 C 18 B18 17 A17 16 D16 C 19 B19 18 A18 17 D17 C 20 B20 19 A19 18 D18 C 21 B21 20 A20 19 D19 C 22 B22 21 A21 20 D20 C 23 B23 22 A22 21 D21 C 24 B24 23 A23 22 D22 C 25 B25 24 A24 23 D23 C 26 B26 25 A25 24 D24 B 7 B27 6 A26 5 D25 H 4 B28 3 A27 2 D26 H 5 B29 4 A28 3 D27 H 6 B30 5 A29 4 D28 H 28 B31 7 A30 6 D29 H 7 B32 6 A31 5 D30 H 28 B33 7 A32 6 D31 H 28 B34 7 A33 6 D32 H 28 B35 7 A34 6 D33 H 10 B36 9 A35 8 D34 H 11 B37 10 A36 9 D35 H 12 B38 11 A37 10 D36 H 13 B39 12 A38 11 D37 H 17 B40 16 A39 15 D38 H 18 B41 17 A40 16 D39 H 19 B42 18 A41 17 D40 H 20 B43 19 A42 18 D41 H 23 B44 22 A43 21 D42 H 24 B45 23 A44 22 D43 H 25 B46 24 A45 23 D44 H 26 B47 25 A46 24 D45 C 1 B48 2 A47 14 D46 C 1 B49 2 A48 14 D47 O 28 B50 7 A49 6 D48 C 51 B51 28 A50 7 D49 C 51 B52 28 A51 7 D50 C 52 B53 51 A52 28 D51 H 52 B54 51 A53 28 D52 H 52 B55 51 A54 28 D53 C 53 B56 51 A55 28 D54 H 53 B57 51 A56 28 D55 H 53 B58 51 A57 28 D56 H 54 B59 52 A58 51 D57 H 54 B60 52 A59 51 D58 H 57 B61 53 A60 51 D59 H 57 B62 53 A61 51 D60 H 50 B63 1 A62 2 D61 H 49 B64 1 A63 2 D62 Nd 51 B65 28 A64 7 D63 H 49 B66 1 A65 2 D64 H 50 B67 1 A66 2 D65 H 50 B68 1 A67 2 D66 H 49 B69 1 A68 2 D67 B1 1.89020726 B2 1.45658341 B3 1.42355937 B4 1.38299398 B5 1.41511675 B6 1.38152685 B7 1.41223682 B8 1.44223738 B9 1.41268301 B10 1.38391215 B11 1.41779294 B12 1.38430013 B13 1.42539313 B14 1.89426714 B15 1.45695193 B16 1.42368748 B17 1.38273380 B18 1.41550346 B19 1.38136688 B20 1.41214696 B21 1.44127175 B22 1.41214144 B23 1.38433300 B24 1.41638039 B25 1.38499959 B26 1.42445001 B27 3.94016335 B28 1.08317764 B29 1.08684300 B30 1.08596238 B31 1.23694307 B32 1.08723364 B33 1.20148587 B34 1.23667462 B35 1.24481969 B36 1.08761797 B37 1.08653350 B38 1.08748922 B39 1.08393306 B40 1.08299910 B41 1.08690215 B42 1.08601877 B43 1.08733573 B44 1.08779184 B45 1.08661037 B46 1.08747452 B47 1.08378562 B48 1.90963455 B49 1.91050269 B50 3.58924063 B51 1.46639181 B52 1.45403197 B53 1.54433911 B54 1.08906079 B55 1.09342191 B56 1.52090073 B57 1.09602126 B58 1.08955957 B59 1.09460757 B60 1.09324943 B61 1.09410412 B62 1.09527063 B63 1.07000000 B64 1.07000000 B65 2.53353956 B66 1.07000000 B67 1.07000000 B68 1.07000000 B69 1.07000000 A1 127.09714337 A2 132.38993145 A3 120.08805782 A4 121.63513390 A5 120.19284053 A6 119.42921119 A7 131.44915503 A8 131.48842979 A9 119.54012973 A10 120.15830806 A11 121.56787274 A12 120.08420769 A13 101.79555621 A14 126.49030387 A15 132.22657470 A16 120.06819641 A17 121.62445871 A18 120.18557524 A19 119.40306460 A20 131.45944535 A21 131.33257893 A22 119.58191969 A23 120.00558698 A24 121.64113624 A25 120.29293178 A26 88.28924356 A27 120.40548430 A28 119.17375639 A29 119.65356234 A30 46.66818412 A31 120.51044173 A32 109.58164938 A33 138.00208628 A34 64.82110853 A35 119.96696341 A36 120.16769424 A37 119.17432247 A38 119.61009776 A39 120.42924939 A40 119.19327896 A41 119.66546245 A42 120.51440541 A43 119.85794604 A44 120.24423241 A45 119.28694366 A46 119.28736254 A47 113.38682347 A48 112.84422068 A49 87.51822766 A50 78.49577121 A51 169.16836709 A52 106.02227051 A53 106.46917321 A54 108.29481515 A55 103.35384279 A56 108.66372523 A57 107.55037570 A58 110.46054645 A59 111.74756002 A60 112.61187414 A61 109.64877146 A62 109.47122063 A63 109.47122063 A64 47.40533160 A65 109.47122063 A66 109.47122063 A67 109.47122063 A68 109.47122063 D1 -16.06153334 D2 -179.21127123 D3 -0.95812811 D4 0.06121204 D5 0.25746949 D6 176.40920900 D7 -1.91107238 D8 -173.56379621 D9 -0.88602979 D10 -0.34306180 D11 1.98793223 D12 84.82504192 D13 81.91909324 D14 15.59689109 D15 179.17614461 D16 0.88673387 D17 0.01207898 D18 -0.26561189 D19 -177.17285234 D20 0.62380158 D21 176.30918865 D22 0.59728786 D23 -0.15040388 D24 -1.34562562 D25 -78.09652817 D26 -1.57293346 D27 178.84838499 D28 -179.75290427 D29 -157.44948978 D30 179.84022839 D31 -54.80000123 D32 136.45147237 D33 49.32439847 D34 4.28175564 D35 178.22959293 D36 178.99690678 D37 178.41200109 D38 1.48741122 D39 -178.90314400 D40 179.91884166 D41 -179.82214335 D42 -1.91723704 D43 -178.49279141 D44 -179.04905063 D45 -178.17277557 D46 -36.03972400 D47 -154.24577227 D48 161.84678832 D49 137.32440668 D50 9.55318535 D51 -154.01152987 D52 -32.34753669 D53 85.01290778 D54 89.05811606 D55 -151.45848752 D56 -32.67245387 D57 -109.72838193 D58 130.37663415 D59 161.90976730 D60 -77.35558018 D61 -56.35173093 D62 59.54236541 D63 -63.08303640 D64 179.54236541 D65 63.64826907 D66 -176.35173093 D67 -60.45763459 H C O B Si 0 6-31g* **** Nd 0 mwb49 **** Nd 0 mwb49 __________________________________________________________________________________ Optimized coordinates for: [Dimethylbis(9-fluorenyl)silanediyl](borohydrido)neodymium(tetrahydrofurane) (3a): Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.328284D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8887 -DE/DX = 0.0 ! ! R2 R(1,15) 1.8883 -DE/DX = 0.0 ! ! R3 R(1,49) 1.8986 -DE/DX = -0.0001 ! ! R4 R(1,50) 1.8984 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4553 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4501 -DE/DX = 0.0 ! ! R7 R(2,66) 2.7301 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4233 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4468 -DE/DX = 0.0 ! ! R10 R(3,66) 2.804 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0833 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4151 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3819 -DE/DX = 0.0 ! ! R16 R(6,31) 1.086 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4121 -DE/DX = 0.0 ! ! R18 R(7,33) 1.0873 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4424 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4125 -DE/DX = 0.0 ! ! R21 R(9,14) 1.4494 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3842 -DE/DX = 0.0 ! ! R23 R(10,37) 1.0876 -DE/DX = 0.0 ! ! R24 R(11,12) 1.4179 -DE/DX = 0.0 ! ! R25 R(11,38) 1.0866 -DE/DX = 0.0 ! ! R26 R(12,13) 1.3841 -DE/DX = 0.0 ! ! R27 R(12,39) 1.0875 -DE/DX = 0.0 ! ! R28 R(13,14) 1.4242 -DE/DX = 0.0 ! ! R29 R(13,40) 1.0841 -DE/DX = 0.0 ! ! R30 R(14,66) 2.9219 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4558 -DE/DX = 0.0 ! ! R32 R(15,27) 1.4509 -DE/DX = -0.0001 ! ! R33 R(15,66) 2.719 -DE/DX = 0.0 ! ! R34 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R35 R(16,21) 1.4453 -DE/DX = 0.0 ! ! R36 R(16,66) 2.8674 -DE/DX = 0.0 ! ! R37 R(17,18) 1.3824 -DE/DX = 0.0 ! ! R38 R(17,41) 1.0838 -DE/DX = 0.0 ! ! R39 R(18,19) 1.416 -DE/DX = 0.0 ! ! R40 R(18,42) 1.087 -DE/DX = 0.0 ! ! R41 R(19,20) 1.3812 -DE/DX = 0.0 ! ! R42 R(19,43) 1.0861 -DE/DX = 0.0 ! ! R43 R(20,21) 1.4121 -DE/DX = 0.0 ! ! R44 R(20,44) 1.0873 -DE/DX = 0.0 ! ! R45 R(21,22) 1.4412 -DE/DX = 0.0 ! ! R46 R(22,23) 1.4119 -DE/DX = 0.0 ! ! R47 R(22,27) 1.4507 -DE/DX = 0.0 ! ! R48 R(23,24) 1.3842 -DE/DX = 0.0 ! ! R49 R(23,45) 1.0878 -DE/DX = 0.0 ! ! R50 R(24,25) 1.4164 -DE/DX = 0.0 ! ! R51 R(24,46) 1.0866 -DE/DX = 0.0 ! ! R52 R(25,26) 1.3851 -DE/DX = 0.0 ! ! R53 R(25,47) 1.0875 -DE/DX = 0.0 ! ! R54 R(26,27) 1.4247 -DE/DX = -0.0001 ! ! R55 R(26,48) 1.0841 -DE/DX = 0.0 ! ! R56 R(27,66) 2.8223 -DE/DX = 0.0 ! ! R57 R(28,32) 1.2372 -DE/DX = 0.0 ! ! R58 R(28,34) 1.2012 -DE/DX = 0.0 ! ! R59 R(28,35) 1.2367 -DE/DX = 0.0 ! ! R60 R(28,36) 1.245 -DE/DX = 0.0 ! ! R61 R(28,66) 2.6413 -DE/DX = 0.0 ! ! R62 R(32,66) 2.522 -DE/DX = 0.0 ! ! R63 R(35,66) 2.5024 -DE/DX = 0.0 ! ! R64 R(36,66) 2.3841 -DE/DX = 0.0 ! ! R65 R(49,65) 1.0922 -DE/DX = -0.0001 ! ! R66 R(49,67) 1.0973 -DE/DX = -0.0001 ! ! R67 R(49,70) 1.0972 -DE/DX = -0.0001 ! ! R68 R(50,64) 1.0921 -DE/DX = -0.0001 ! ! R69 R(50,68) 1.0974 -DE/DX = -0.0001 ! ! R70 R(50,69) 1.0973 -DE/DX = -0.0001 ! ! R71 R(51,52) 1.4699 -DE/DX = 0.0 ! ! R72 R(51,53) 1.4603 -DE/DX = 0.0 ! ! R73 R(51,66) 2.5282 -DE/DX = -0.0001 ! ! R74 R(52,54) 1.5317 -DE/DX = 0.0 ! ! R75 R(52,55) 1.0916 -DE/DX = 0.0 ! ! R76 R(52,56) 1.0915 -DE/DX = 0.0 ! ! R77 R(53,57) 1.522 -DE/DX = 0.0 ! ! R78 R(53,58) 1.0946 -DE/DX = 0.0 ! ! R79 R(53,59) 1.0898 -DE/DX = 0.0 ! ! R80 R(54,57) 1.5368 -DE/DX = 0.0 ! ! R81 R(54,60) 1.0958 -DE/DX = 0.0 ! ! R82 R(54,61) 1.0937 -DE/DX = 0.0 ! ! R83 R(57,62) 1.0941 -DE/DX = 0.0 ! ! R84 R(57,63) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,15) 102.0501 -DE/DX = 0.0 ! ! A2 A(2,1,49) 113.2827 -DE/DX = 0.0 ! ! A3 A(2,1,50) 113.2777 -DE/DX = 0.0 ! ! A4 A(15,1,49) 113.009 -DE/DX = 0.0 ! ! A5 A(15,1,50) 113.2696 -DE/DX = 0.0001 ! ! A6 A(49,1,50) 102.4053 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 126.4298 -DE/DX = 0.0 ! ! A8 A(1,2,14) 127.2698 -DE/DX = 0.0 ! ! A9 A(1,2,66) 96.1785 -DE/DX = 0.0 ! ! A10 A(3,2,14) 104.9163 -DE/DX = 0.0 ! ! A11 A(2,3,4) 132.1724 -DE/DX = 0.0 ! ! A12 A(2,3,8) 110.1697 -DE/DX = 0.0 ! ! A13 A(4,3,8) 117.6458 -DE/DX = 0.0 ! ! A14 A(4,3,66) 112.0208 -DE/DX = 0.0 ! ! A15 A(8,3,66) 82.8291 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A17 A(3,4,29) 120.3192 -DE/DX = 0.0 ! ! A18 A(5,4,29) 119.5985 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.5862 -DE/DX = 0.0 ! ! A20 A(4,5,30) 119.2151 -DE/DX = 0.0 ! ! A21 A(6,5,30) 119.1986 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.2419 -DE/DX = 0.0 ! ! A23 A(5,6,31) 119.6475 -DE/DX = 0.0 ! ! A24 A(7,6,31) 120.1101 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.4392 -DE/DX = 0.0 ! ! A26 A(6,7,33) 120.4809 -DE/DX = 0.0 ! ! A27 A(8,7,33) 120.0778 -DE/DX = 0.0 ! ! A28 A(3,8,7) 121.0154 -DE/DX = 0.0 ! ! A29 A(3,8,9) 107.2662 -DE/DX = 0.0 ! ! A30 A(7,8,9) 131.6247 -DE/DX = 0.0 ! ! A31 A(8,9,10) 131.4404 -DE/DX = 0.0 ! ! A32 A(8,9,14) 107.3376 -DE/DX = 0.0 ! ! A33 A(10,9,14) 120.9785 -DE/DX = 0.0 ! ! A34 A(9,10,11) 119.533 -DE/DX = 0.0 ! ! A35 A(9,10,37) 119.9531 -DE/DX = 0.0 ! ! A36 A(11,10,37) 120.4721 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.1441 -DE/DX = 0.0 ! ! A38 A(10,11,38) 120.157 -DE/DX = 0.0 ! ! A39 A(12,11,38) 119.6906 -DE/DX = 0.0 ! ! A40 A(11,12,13) 121.5694 -DE/DX = 0.0 ! ! A41 A(11,12,39) 119.1918 -DE/DX = 0.0 ! ! A42 A(13,12,39) 119.2354 -DE/DX = 0.0 ! ! A43 A(12,13,14) 120.1044 -DE/DX = 0.0 ! ! A44 A(12,13,40) 119.5577 -DE/DX = 0.0 ! ! A45 A(14,13,40) 120.2209 -DE/DX = 0.0 ! ! A46 A(2,14,9) 110.1589 -DE/DX = 0.0 ! ! A47 A(2,14,13) 132.1684 -DE/DX = 0.0 ! ! A48 A(9,14,13) 117.6387 -DE/DX = 0.0 ! ! A49 A(9,14,66) 81.3128 -DE/DX = 0.0 ! ! A50 A(13,14,66) 119.9426 -DE/DX = 0.0 ! ! A51 A(1,15,16) 126.5935 -DE/DX = 0.0 ! ! A52 A(1,15,27) 127.0051 -DE/DX = 0.0 ! ! A53 A(1,15,66) 96.5529 -DE/DX = 0.0 ! ! A54 A(16,15,27) 104.9337 -DE/DX = 0.0 ! ! A55 A(15,16,17) 132.1419 -DE/DX = 0.0 ! ! A56 A(15,16,21) 110.1913 -DE/DX = 0.0 ! ! A57 A(17,16,21) 117.6668 -DE/DX = 0.0 ! ! A58 A(17,16,66) 116.3228 -DE/DX = 0.0 ! ! A59 A(21,16,66) 81.9522 -DE/DX = 0.0 ! ! A60 A(16,17,18) 119.9889 -DE/DX = 0.0 ! ! A61 A(16,17,41) 120.3841 -DE/DX = 0.0 ! ! A62 A(18,17,41) 119.5828 -DE/DX = 0.0 ! ! A63 A(17,18,19) 121.6293 -DE/DX = 0.0 ! ! A64 A(17,18,42) 119.2287 -DE/DX = 0.0 ! ! A65 A(19,18,42) 119.1411 -DE/DX = 0.0 ! ! A66 A(18,19,20) 120.2213 -DE/DX = 0.0 ! ! A67 A(18,19,43) 119.6367 -DE/DX = 0.0 ! ! A68 A(20,19,43) 120.1419 -DE/DX = 0.0 ! ! A69 A(19,20,21) 119.376 -DE/DX = 0.0 ! ! A70 A(19,20,44) 120.5104 -DE/DX = 0.0 ! ! A71 A(21,20,44) 120.1113 -DE/DX = 0.0 ! ! A72 A(16,21,20) 121.112 -DE/DX = 0.0 ! ! A73 A(16,21,22) 107.3437 -DE/DX = 0.0 ! ! A74 A(20,21,22) 131.4838 -DE/DX = 0.0 ! ! A75 A(21,22,23) 131.5012 -DE/DX = 0.0 ! ! A76 A(21,22,27) 107.3641 -DE/DX = 0.0 ! ! A77 A(23,22,27) 121.0531 -DE/DX = 0.0 ! ! A78 A(22,23,24) 119.5839 -DE/DX = 0.0 ! ! A79 A(22,23,45) 119.9128 -DE/DX = 0.0 ! ! A80 A(24,23,45) 120.4808 -DE/DX = 0.0 ! ! A81 A(23,24,25) 120.0823 -DE/DX = 0.0 ! ! A82 A(23,24,46) 120.1894 -DE/DX = 0.0 ! ! A83 A(25,24,46) 119.7224 -DE/DX = 0.0 ! ! A84 A(24,25,26) 121.6265 -DE/DX = 0.0 ! ! A85 A(24,25,47) 119.2441 -DE/DX = 0.0 ! ! A86 A(26,25,47) 119.1203 -DE/DX = 0.0 ! ! A87 A(25,26,27) 120.1611 -DE/DX = 0.0 ! ! A88 A(25,26,48) 119.3666 -DE/DX = 0.0001 ! ! A89 A(27,26,48) 120.3866 -DE/DX = -0.0001 ! ! A90 A(15,27,22) 110.0715 -DE/DX = 0.0 ! ! A91 A(15,27,26) 132.4675 -DE/DX = 0.0 ! ! A92 A(22,27,26) 117.4477 -DE/DX = 0.0 ! ! A93 A(22,27,66) 82.3561 -DE/DX = 0.0 ! ! A94 A(26,27,66) 113.3849 -DE/DX = 0.0 ! ! A95 A(32,28,34) 112.2789 -DE/DX = 0.0 ! ! A96 A(32,28,35) 108.1044 -DE/DX = 0.0 ! ! A97 A(32,28,36) 106.8133 -DE/DX = 0.0 ! ! A98 A(34,28,35) 112.0124 -DE/DX = 0.0 ! ! A99 A(34,28,36) 110.5659 -DE/DX = 0.0 ! ! A100 A(35,28,36) 106.7738 -DE/DX = 0.0 ! ! A101 A(1,49,65) 116.2627 -DE/DX = 0.0002 ! ! A102 A(1,49,67) 108.6923 -DE/DX = 0.0 ! ! A103 A(1,49,70) 109.2352 -DE/DX = 0.0 ! ! A104 A(65,49,67) 107.2407 -DE/DX = -0.0001 ! ! A105 A(65,49,70) 107.4628 -DE/DX = -0.0001 ! ! A106 A(67,49,70) 107.6279 -DE/DX = -0.0001 ! ! A107 A(1,50,64) 116.2171 -DE/DX = 0.0002 ! ! A108 A(1,50,68) 108.7869 -DE/DX = -0.0001 ! ! A109 A(1,50,69) 109.2044 -DE/DX = 0.0 ! ! A110 A(64,50,68) 107.1554 -DE/DX = -0.0001 ! ! A111 A(64,50,69) 107.4878 -DE/DX = -0.0001 ! ! A112 A(68,50,69) 107.6757 -DE/DX = 0.0 ! ! A113 A(52,51,53) 109.4665 -DE/DX = 0.0001 ! ! A114 A(52,51,66) 122.9668 -DE/DX = -0.0003 ! ! A115 A(53,51,66) 127.5621 -DE/DX = 0.0002 ! ! A116 A(51,52,54) 105.7414 -DE/DX = -0.0001 ! ! A117 A(51,52,55) 106.9933 -DE/DX = 0.0 ! ! A118 A(51,52,56) 108.0786 -DE/DX = 0.0001 ! ! A119 A(54,52,55) 113.0283 -DE/DX = 0.0 ! ! A120 A(54,52,56) 113.6161 -DE/DX = 0.0 ! ! A121 A(55,52,56) 109.0142 -DE/DX = 0.0 ! ! A122 A(51,53,57) 104.4201 -DE/DX = 0.0 ! ! A123 A(51,53,58) 108.1704 -DE/DX = 0.0 ! ! A124 A(51,53,59) 107.6281 -DE/DX = 0.0 ! ! A125 A(57,53,58) 112.0767 -DE/DX = 0.0 ! ! A126 A(57,53,59) 114.3595 -DE/DX = 0.0 ! ! A127 A(58,53,59) 109.7873 -DE/DX = 0.0 ! ! A128 A(52,54,57) 103.1311 -DE/DX = 0.0 ! ! A129 A(52,54,60) 110.6063 -DE/DX = 0.0 ! ! A130 A(52,54,61) 111.6546 -DE/DX = 0.0 ! ! A131 A(57,54,60) 110.179 -DE/DX = 0.0 ! ! A132 A(57,54,61) 113.2236 -DE/DX = 0.0 ! ! A133 A(60,54,61) 108.0234 -DE/DX = 0.0 ! ! A134 A(53,57,54) 101.8166 -DE/DX = 0.0 ! ! A135 A(53,57,62) 112.2333 -DE/DX = 0.0 ! ! A136 A(53,57,63) 110.2347 -DE/DX = 0.0 ! ! A137 A(54,57,62) 113.1293 -DE/DX = 0.0 ! ! A138 A(54,57,63) 110.947 -DE/DX = 0.0 ! ! A139 A(62,57,63) 108.3938 -DE/DX = 0.0 ! ! A140 A(2,66,15) 65.2142 -DE/DX = 0.0 ! ! A141 A(2,66,16) 84.3965 -DE/DX = 0.0 ! ! A142 A(2,66,27) 85.0138 -DE/DX = 0.0 ! ! A143 A(2,66,28) 132.3066 -DE/DX = 0.0 ! ! A144 A(2,66,32) 121.4421 -DE/DX = 0.0 ! ! A145 A(2,66,35) 157.868 -DE/DX = 0.0 ! ! A146 A(2,66,36) 109.8277 -DE/DX = 0.0 ! ! A147 A(2,66,51) 123.5 -DE/DX = 0.0 ! ! A148 A(3,66,14) 47.3939 -DE/DX = 0.0 ! ! A149 A(3,66,15) 84.6233 -DE/DX = 0.0 ! ! A150 A(3,66,16) 90.9062 -DE/DX = 0.0 ! ! A151 A(3,66,27) 111.0924 -DE/DX = 0.0 ! ! A152 A(3,66,28) 101.8529 -DE/DX = 0.0 ! ! A153 A(3,66,32) 94.5724 -DE/DX = 0.0 ! ! A154 A(3,66,35) 128.2936 -DE/DX = 0.0 ! ! A155 A(3,66,36) 81.1767 -DE/DX = 0.0 ! ! A156 A(3,66,51) 134.1679 -DE/DX = 0.0 ! ! A157 A(14,66,15) 84.6016 -DE/DX = 0.0 ! ! A158 A(14,66,16) 110.1973 -DE/DX = 0.0 ! ! A159 A(14,66,27) 92.1979 -DE/DX = 0.0 ! ! A160 A(14,66,28) 134.2676 -DE/DX = 0.0 ! ! A161 A(14,66,32) 110.6094 -DE/DX = 0.0 ! ! A162 A(14,66,35) 156.8767 -DE/DX = 0.0 ! ! A163 A(14,66,36) 125.4318 -DE/DX = 0.0 ! ! A164 A(14,66,51) 94.7579 -DE/DX = 0.0 ! ! A165 A(15,66,28) 131.6763 -DE/DX = 0.0 ! ! A166 A(15,66,32) 158.4974 -DE/DX = 0.0 ! ! A167 A(15,66,35) 118.4887 -DE/DX = 0.0 ! ! A168 A(15,66,36) 111.1035 -DE/DX = 0.0 ! ! A169 A(15,66,51) 121.7425 -DE/DX = 0.0 ! ! A170 A(16,66,27) 47.7892 -DE/DX = 0.0 ! ! A171 A(16,66,28) 101.6147 -DE/DX = 0.0 ! ! A172 A(16,66,32) 128.7486 -DE/DX = 0.0 ! ! A173 A(16,66,35) 91.7795 -DE/DX = 0.0 ! ! A174 A(16,66,36) 83.1593 -DE/DX = 0.0 ! ! A175 A(16,66,51) 131.3992 -DE/DX = 0.0 ! ! A176 A(27,66,28) 133.4321 -DE/DX = 0.0 ! ! A177 A(27,66,32) 153.5375 -DE/DX = 0.0 ! ! A178 A(27,66,35) 108.4294 -DE/DX = 0.0 ! ! A179 A(27,66,36) 127.9325 -DE/DX = 0.0 ! ! A180 A(27,66,51) 91.9541 -DE/DX = 0.0 ! ! A181 A(28,66,51) 87.6138 -DE/DX = 0.0 ! ! A182 A(32,66,35) 46.9802 -DE/DX = 0.0 ! ! A183 A(32,66,36) 47.834 -DE/DX = 0.0 ! ! A184 A(32,66,51) 73.5134 -DE/DX = 0.0 ! ! A185 A(35,66,36) 48.0405 -DE/DX = 0.0 ! ! A186 A(35,66,51) 74.7236 -DE/DX = 0.0 ! ! A187 A(36,66,51) 115.6937 -DE/DX = 0.0 ! ! A188 L(34,28,66,16,-1) 176.1154 -DE/DX = 0.0 ! ! A189 L(34,28,66,16,-2) 175.1826 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -78.5339 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 85.9729 -DE/DX = 0.0 ! ! D3 D(15,1,2,66) 0.5761 -DE/DX = 0.0 ! ! D4 D(49,1,2,3) 159.6649 -DE/DX = 0.0 ! ! D5 D(49,1,2,14) -35.8283 -DE/DX = 0.0 ! ! D6 D(49,1,2,66) -121.2251 -DE/DX = 0.0 ! ! D7 D(50,1,2,3) 43.5791 -DE/DX = 0.0001 ! ! D8 D(50,1,2,14) -151.9141 -DE/DX = 0.0001 ! ! D9 D(50,1,2,66) 122.6891 -DE/DX = 0.0001 ! ! D10 D(2,1,15,16) 82.5836 -DE/DX = 0.0 ! ! D11 D(2,1,15,27) -81.4731 -DE/DX = 0.0 ! ! D12 D(2,1,15,66) -0.5789 -DE/DX = 0.0 ! ! D13 D(49,1,15,16) -155.4272 -DE/DX = 0.0 ! ! D14 D(49,1,15,27) 40.5161 -DE/DX = 0.0 ! ! D15 D(49,1,15,66) 121.4103 -DE/DX = 0.0001 ! ! D16 D(50,1,15,16) -39.535 -DE/DX = 0.0 ! ! D17 D(50,1,15,27) 156.4083 -DE/DX = 0.0 ! ! D18 D(50,1,15,66) -122.6975 -DE/DX = 0.0 ! ! D19 D(2,1,49,65) 60.371 -DE/DX = 0.0 ! ! D20 D(2,1,49,67) -178.575 -DE/DX = 0.0001 ! ! D21 D(2,1,49,70) -61.4037 -DE/DX = 0.0 ! ! D22 D(15,1,49,65) -55.0746 -DE/DX = 0.0 ! ! D23 D(15,1,49,67) 65.9794 -DE/DX = 0.0 ! ! D24 D(15,1,49,70) -176.8493 -DE/DX = 0.0 ! ! D25 D(50,1,49,65) -177.2743 -DE/DX = 0.0 ! ! D26 D(50,1,49,67) -56.2203 -DE/DX = 0.0 ! ! D27 D(50,1,49,70) 60.951 -DE/DX = 0.0 ! ! D28 D(2,1,50,64) -53.5228 -DE/DX = 0.0 ! ! D29 D(2,1,50,68) 67.4615 -DE/DX = 0.0 ! ! D30 D(2,1,50,69) -175.2736 -DE/DX = -0.0001 ! ! D31 D(15,1,50,64) 62.0968 -DE/DX = 0.0001 ! ! D32 D(15,1,50,68) -176.9188 -DE/DX = 0.0001 ! ! D33 D(15,1,50,69) -59.654 -DE/DX = 0.0 ! ! D34 D(49,1,50,64) -175.8809 -DE/DX = 0.0 ! ! D35 D(49,1,50,68) -54.8965 -DE/DX = 0.0 ! ! D36 D(49,1,50,69) 62.3683 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) -15.1764 -DE/DX = 0.0 ! ! D38 D(1,2,3,8) 163.497 -DE/DX = 0.0 ! ! D39 D(14,2,3,4) 177.532 -DE/DX = 0.0 ! ! D40 D(14,2,3,8) -3.7946 -DE/DX = 0.0 ! ! D41 D(1,2,14,9) -163.3345 -DE/DX = 0.0 ! ! D42 D(1,2,14,13) 18.8923 -DE/DX = 0.0 ! ! D43 D(3,2,14,9) 3.8144 -DE/DX = 0.0 ! ! D44 D(3,2,14,13) -173.9588 -DE/DX = 0.0 ! ! D45 D(1,2,66,15) -0.431 -DE/DX = 0.0 ! ! D46 D(1,2,66,16) -24.5672 -DE/DX = 0.0 ! ! D47 D(1,2,66,27) 23.4359 -DE/DX = 0.0 ! ! D48 D(1,2,66,28) -125.1841 -DE/DX = 0.0 ! ! D49 D(1,2,66,32) -157.1892 -DE/DX = 0.0 ! ! D50 D(1,2,66,35) -105.4523 -DE/DX = 0.0 ! ! D51 D(1,2,66,36) -105.2094 -DE/DX = 0.0 ! ! D52 D(1,2,66,51) 112.479 -DE/DX = 0.0 ! ! D53 D(2,3,4,5) -179.3571 -DE/DX = 0.0 ! ! D54 D(2,3,4,29) -1.7156 -DE/DX = 0.0 ! ! D55 D(8,3,4,5) 2.0487 -DE/DX = 0.0 ! ! D56 D(8,3,4,29) 179.6901 -DE/DX = 0.0 ! ! D57 D(66,3,4,5) 95.4796 -DE/DX = 0.0 ! ! D58 D(66,3,4,29) -86.8789 -DE/DX = 0.0 ! ! D59 D(2,3,8,7) 179.2613 -DE/DX = 0.0 ! ! D60 D(2,3,8,9) 2.3921 -DE/DX = 0.0 ! ! D61 D(4,3,8,7) -1.8486 -DE/DX = 0.0 ! ! D62 D(4,3,8,9) -178.7178 -DE/DX = 0.0 ! ! D63 D(66,3,8,7) -112.9919 -DE/DX = 0.0 ! ! D64 D(66,3,8,9) 70.1389 -DE/DX = 0.0 ! ! D65 D(4,3,66,14) 168.766 -DE/DX = 0.0 ! ! D66 D(4,3,66,15) 81.163 -DE/DX = 0.0 ! ! D67 D(4,3,66,16) 51.7275 -DE/DX = 0.0 ! ! D68 D(4,3,66,27) 96.1584 -DE/DX = 0.0 ! ! D69 D(4,3,66,28) -50.3398 -DE/DX = 0.0 ! ! D70 D(4,3,66,32) -77.267 -DE/DX = 0.0 ! ! D71 D(4,3,66,35) -41.2567 -DE/DX = 0.0 ! ! D72 D(4,3,66,36) -31.2069 -DE/DX = 0.0 ! ! D73 D(4,3,66,51) -148.6514 -DE/DX = 0.0 ! ! D74 D(8,3,66,14) -74.2604 -DE/DX = 0.0 ! ! D75 D(8,3,66,15) -161.8634 -DE/DX = 0.0 ! ! D76 D(8,3,66,16) 168.7011 -DE/DX = 0.0 ! ! D77 D(8,3,66,27) -146.868 -DE/DX = 0.0 ! ! D78 D(8,3,66,28) 66.6338 -DE/DX = 0.0 ! ! D79 D(8,3,66,32) 39.7066 -DE/DX = 0.0 ! ! D80 D(8,3,66,35) 75.7169 -DE/DX = 0.0 ! ! D81 D(8,3,66,36) 85.7667 -DE/DX = 0.0 ! ! D82 D(8,3,66,51) -31.6779 -DE/DX = 0.0 ! ! D83 D(3,4,5,6) -1.069 -DE/DX = 0.0 ! ! D84 D(3,4,5,30) 178.7942 -DE/DX = 0.0 ! ! D85 D(29,4,5,6) -178.7275 -DE/DX = 0.0 ! ! D86 D(29,4,5,30) 1.1357 -DE/DX = 0.0 ! ! D87 D(4,5,6,7) -0.2252 -DE/DX = 0.0 ! ! D88 D(4,5,6,31) -179.9544 -DE/DX = 0.0 ! ! D89 D(30,5,6,7) 179.9116 -DE/DX = 0.0 ! ! D90 D(30,5,6,31) 0.1824 -DE/DX = 0.0 ! ! D91 D(5,6,7,8) 0.441 -DE/DX = 0.0 ! ! D92 D(5,6,7,33) 179.9068 -DE/DX = 0.0 ! ! D93 D(31,6,7,8) -179.831 -DE/DX = 0.0 ! ! D94 D(31,6,7,33) -0.3652 -DE/DX = 0.0 ! ! D95 D(6,7,8,3) 0.6186 -DE/DX = 0.0 ! ! D96 D(6,7,8,9) 176.6177 -DE/DX = 0.0 ! ! D97 D(33,7,8,3) -178.8494 -DE/DX = 0.0 ! ! D98 D(33,7,8,9) -2.8503 -DE/DX = 0.0 ! ! D99 D(3,8,9,10) 174.2557 -DE/DX = 0.0 ! ! D100 D(3,8,9,14) 0.0369 -DE/DX = 0.0 ! ! D101 D(7,8,9,10) -2.1543 -DE/DX = 0.0 ! ! D102 D(7,8,9,14) -176.373 -DE/DX = 0.0 ! ! D103 D(8,9,10,11) -172.9538 -DE/DX = 0.0 ! ! D104 D(8,9,10,37) 4.7088 -DE/DX = 0.0 ! ! D105 D(14,9,10,11) 0.6068 -DE/DX = 0.0 ! ! D106 D(14,9,10,37) 178.2694 -DE/DX = 0.0 ! ! D107 D(8,9,14,2) -2.4621 -DE/DX = 0.0 ! ! D108 D(8,9,14,13) 175.675 -DE/DX = 0.0 ! ! D109 D(8,9,14,66) -64.9874 -DE/DX = 0.0 ! ! D110 D(10,9,14,2) -177.4091 -DE/DX = 0.0 ! ! D111 D(10,9,14,13) 0.7279 -DE/DX = 0.0 ! ! D112 D(10,9,14,66) 120.0655 -DE/DX = 0.0 ! ! D113 D(9,10,11,12) -0.7338 -DE/DX = 0.0 ! ! D114 D(9,10,11,38) 178.2141 -DE/DX = 0.0 ! ! D115 D(37,10,11,12) -178.384 -DE/DX = 0.0 ! ! D116 D(37,10,11,38) 0.5639 -DE/DX = 0.0 ! ! D117 D(10,11,12,13) -0.5227 -DE/DX = 0.0 ! ! D118 D(10,11,12,39) 178.7974 -DE/DX = 0.0 ! ! D119 D(38,11,12,13) -179.4754 -DE/DX = 0.0 ! ! D120 D(38,11,12,39) -0.1554 -DE/DX = 0.0 ! ! D121 D(11,12,13,14) 1.9036 -DE/DX = 0.0 ! ! D122 D(11,12,13,40) 177.9809 -DE/DX = 0.0 ! ! D123 D(39,12,13,14) -177.4162 -DE/DX = 0.0 ! ! D124 D(39,12,13,40) -1.3389 -DE/DX = 0.0 ! ! D125 D(12,13,14,2) 175.6821 -DE/DX = 0.0 ! ! D126 D(12,13,14,9) -1.9582 -DE/DX = 0.0 ! ! D127 D(12,13,14,66) -97.978 -DE/DX = 0.0 ! ! D128 D(40,13,14,2) -0.369 -DE/DX = 0.0 ! ! D129 D(40,13,14,9) -178.0093 -DE/DX = 0.0 ! ! D130 D(40,13,14,66) 85.9709 -DE/DX = 0.0 ! ! D131 D(9,14,66,3) 74.8334 -DE/DX = 0.0 ! ! D132 D(9,14,66,15) 162.4858 -DE/DX = 0.0 ! ! D133 D(9,14,66,16) 146.4451 -DE/DX = 0.0 ! ! D134 D(9,14,66,27) -168.1658 -DE/DX = 0.0 ! ! D135 D(9,14,66,28) 15.2854 -DE/DX = 0.0 ! ! D136 D(9,14,66,32) -1.8598 -DE/DX = 0.0 ! ! D137 D(9,14,66,35) -14.5961 -DE/DX = 0.0 ! ! D138 D(9,14,66,36) 50.3613 -DE/DX = 0.0 ! ! D139 D(9,14,66,51) -76.0203 -DE/DX = 0.0 ! ! D140 D(13,14,66,3) -168.1948 -DE/DX = 0.0 ! ! D141 D(13,14,66,15) -80.5424 -DE/DX = 0.0 ! ! D142 D(13,14,66,16) -96.583 -DE/DX = 0.0 ! ! D143 D(13,14,66,27) -51.194 -DE/DX = 0.0 ! ! D144 D(13,14,66,28) 132.2573 -DE/DX = 0.0 ! ! D145 D(13,14,66,32) 115.112 -DE/DX = 0.0 ! ! D146 D(13,14,66,35) 102.3757 -DE/DX = 0.0 ! ! D147 D(13,14,66,36) 167.3331 -DE/DX = 0.0 ! ! D148 D(13,14,66,51) 40.9515 -DE/DX = 0.0 ! ! D149 D(1,15,16,17) 16.0887 -DE/DX = 0.0 ! ! D150 D(1,15,16,21) -163.8731 -DE/DX = 0.0 ! ! D151 D(27,15,16,17) -177.0335 -DE/DX = 0.0 ! ! D152 D(27,15,16,21) 3.0048 -DE/DX = 0.0 ! ! D153 D(1,15,27,22) 163.759 -DE/DX = 0.0 ! ! D154 D(1,15,27,26) -14.8422 -DE/DX = 0.0 ! ! D155 D(16,15,27,22) -3.0469 -DE/DX = 0.0 ! ! D156 D(16,15,27,26) 178.3519 -DE/DX = 0.0 ! ! D157 D(1,15,66,2) 0.4314 -DE/DX = 0.0 ! ! D158 D(1,15,66,3) 24.8956 -DE/DX = 0.0 ! ! D159 D(1,15,66,14) -22.7215 -DE/DX = 0.0 ! ! D160 D(1,15,66,28) 125.99 -DE/DX = 0.0 ! ! D161 D(1,15,66,32) 113.7237 -DE/DX = 0.0 ! ! D162 D(1,15,66,35) 155.9751 -DE/DX = 0.0 ! ! D163 D(1,15,66,36) 103.273 -DE/DX = 0.0 ! ! D164 D(1,15,66,51) -114.9857 -DE/DX = -0.0001 ! ! D165 D(15,16,17,18) 179.1273 -DE/DX = 0.0 ! ! D166 D(15,16,17,41) 1.5536 -DE/DX = 0.0 ! ! D167 D(21,16,17,18) -0.9133 -DE/DX = 0.0 ! ! D168 D(21,16,17,41) -178.4869 -DE/DX = 0.0 ! ! D169 D(66,16,17,18) -95.675 -DE/DX = 0.0 ! ! D170 D(66,16,17,41) 86.7513 -DE/DX = 0.0 ! ! D171 D(15,16,21,20) -179.3421 -DE/DX = 0.0 ! ! D172 D(15,16,21,22) -1.8643 -DE/DX = 0.0 ! ! D173 D(17,16,21,20) 0.69 -DE/DX = 0.0 ! ! D174 D(17,16,21,22) 178.1677 -DE/DX = 0.0 ! ! D175 D(66,16,21,20) 116.2544 -DE/DX = 0.0 ! ! D176 D(66,16,21,22) -66.2679 -DE/DX = 0.0 ! ! D177 D(17,16,66,2) -80.0105 -DE/DX = 0.0 ! ! D178 D(17,16,66,3) -50.2167 -DE/DX = 0.0 ! ! D179 D(17,16,66,14) -94.5259 -DE/DX = 0.0 ! ! D180 D(17,16,66,27) -168.3538 -DE/DX = 0.0 ! ! D181 D(17,16,66,28) 52.0798 -DE/DX = 0.0 ! ! D182 D(17,16,66,32) 46.3826 -DE/DX = 0.0 ! ! D183 D(17,16,66,35) 78.1403 -DE/DX = 0.0 ! ! D184 D(17,16,66,36) 30.7851 -DE/DX = 0.0 ! ! D185 D(17,16,66,51) 149.2338 -DE/DX = 0.0 ! ! D186 D(21,16,66,2) 163.0372 -DE/DX = 0.0 ! ! D187 D(21,16,66,3) -167.1689 -DE/DX = 0.0 ! ! D188 D(21,16,66,14) 148.5218 -DE/DX = 0.0 ! ! D189 D(21,16,66,27) 74.694 -DE/DX = 0.0 ! ! D190 D(21,16,66,28) -64.8725 -DE/DX = 0.0 ! ! D191 D(21,16,66,32) -70.5697 -DE/DX = 0.0 ! ! D192 D(21,16,66,35) -38.8119 -DE/DX = 0.0 ! ! D193 D(21,16,66,36) -86.1672 -DE/DX = 0.0 ! ! D194 D(21,16,66,51) 32.2815 -DE/DX = 0.0 ! ! D195 D(16,17,18,19) 0.6782 -DE/DX = 0.0 ! ! D196 D(16,17,18,42) -178.9745 -DE/DX = 0.0 ! ! D197 D(41,17,18,19) 178.2713 -DE/DX = 0.0 ! ! D198 D(41,17,18,42) -1.3814 -DE/DX = 0.0 ! ! D199 D(17,18,19,20) -0.1725 -DE/DX = 0.0 ! ! D200 D(17,18,19,43) 179.9251 -DE/DX = 0.0 ! ! D201 D(42,18,19,20) 179.4805 -DE/DX = 0.0 ! ! D202 D(42,18,19,43) -0.4218 -DE/DX = 0.0 ! ! D203 D(18,19,20,21) -0.0643 -DE/DX = 0.0 ! ! D204 D(18,19,20,44) -179.5127 -DE/DX = 0.0 ! ! D205 D(43,19,20,21) 179.8376 -DE/DX = 0.0 ! ! D206 D(43,19,20,44) 0.3892 -DE/DX = 0.0 ! ! D207 D(19,20,21,16) -0.2076 -DE/DX = 0.0 ! ! D208 D(19,20,21,22) -176.9931 -DE/DX = 0.0 ! ! D209 D(44,20,21,16) 179.243 -DE/DX = 0.0 ! ! D210 D(44,20,21,22) 2.4575 -DE/DX = 0.0 ! ! D211 D(16,21,22,23) -176.7297 -DE/DX = 0.0 ! ! D212 D(16,21,22,27) -0.0769 -DE/DX = 0.0 ! ! D213 D(20,21,22,23) 0.3874 -DE/DX = 0.0 ! ! D214 D(20,21,22,27) 177.0403 -DE/DX = 0.0 ! ! D215 D(21,22,23,24) 176.7997 -DE/DX = 0.0 ! ! D216 D(21,22,23,45) -1.4837 -DE/DX = 0.0 ! ! D217 D(27,22,23,24) 0.5292 -DE/DX = 0.0 ! ! D218 D(27,22,23,45) -177.7542 -DE/DX = 0.0 ! ! D219 D(21,22,27,15) 1.9972 -DE/DX = 0.0 ! ! D220 D(21,22,27,26) -179.1655 -DE/DX = 0.0 ! ! D221 D(21,22,27,66) 68.4045 -DE/DX = 0.0 ! ! D222 D(23,22,27,15) 179.0715 -DE/DX = 0.0 ! ! D223 D(23,22,27,26) -2.0912 -DE/DX = 0.0 ! ! D224 D(23,22,27,66) -114.5212 -DE/DX = 0.0 ! ! D225 D(22,23,24,25) 0.6327 -DE/DX = 0.0 ! ! D226 D(22,23,24,46) -178.4809 -DE/DX = 0.0 ! ! D227 D(45,23,24,25) 178.9062 -DE/DX = 0.0 ! ! D228 D(45,23,24,46) -0.2074 -DE/DX = 0.0 ! ! D229 D(23,24,25,26) -0.173 -DE/DX = 0.0 ! ! D230 D(23,24,25,47) -179.0671 -DE/DX = 0.0 ! ! D231 D(46,24,25,26) 178.9448 -DE/DX = 0.0 ! ! D232 D(46,24,25,47) 0.0507 -DE/DX = 0.0 ! ! D233 D(24,25,26,27) -1.4721 -DE/DX = 0.0 ! ! D234 D(24,25,26,48) -178.1192 -DE/DX = 0.0 ! ! D235 D(47,25,26,27) 177.4233 -DE/DX = 0.0 ! ! D236 D(47,25,26,48) 0.7763 -DE/DX = 0.0 ! ! D237 D(25,26,27,15) -178.9493 -DE/DX = 0.0 ! ! D238 D(25,26,27,22) 2.5312 -DE/DX = 0.0 ! ! D239 D(25,26,27,66) 96.0459 -DE/DX = 0.0 ! ! D240 D(48,26,27,15) -2.3368 -DE/DX = 0.0 ! ! D241 D(48,26,27,22) 179.1438 -DE/DX = 0.0 ! ! D242 D(48,26,27,66) -87.3416 -DE/DX = 0.0 ! ! D243 D(22,27,66,2) -161.1395 -DE/DX = 0.0 ! ! D244 D(22,27,66,3) -145.1024 -DE/DX = 0.0 ! ! D245 D(22,27,66,14) 170.2382 -DE/DX = 0.0 ! ! D246 D(22,27,66,16) -74.1887 -DE/DX = 0.0 ! ! D247 D(22,27,66,28) -13.1649 -DE/DX = 0.0 ! ! D248 D(22,27,66,32) 20.0573 -DE/DX = 0.0 ! ! D249 D(22,27,66,35) 0.8556 -DE/DX = 0.0 ! ! D250 D(22,27,66,36) -49.813 -DE/DX = 0.0 ! ! D251 D(22,27,66,51) 75.3988 -DE/DX = 0.0 ! ! D252 D(26,27,66,2) 82.203 -DE/DX = 0.0 ! ! D253 D(26,27,66,3) 98.2401 -DE/DX = 0.0 ! ! D254 D(26,27,66,14) 53.5807 -DE/DX = 0.0 ! ! D255 D(26,27,66,16) 169.1538 -DE/DX = 0.0 ! ! D256 D(26,27,66,28) -129.8224 -DE/DX = 0.0 ! ! D257 D(26,27,66,32) -96.6002 -DE/DX = 0.0 ! ! D258 D(26,27,66,35) -115.8019 -DE/DX = 0.0 ! ! D259 D(26,27,66,36) -166.4705 -DE/DX = 0.0 ! ! D260 D(26,27,66,51) -41.2587 -DE/DX = -0.0001 ! ! D261 D(53,51,52,54) -0.1419 -DE/DX = 0.0 ! ! D262 D(53,51,52,55) 120.5968 -DE/DX = 0.0 ! ! D263 D(53,51,52,56) -122.1368 -DE/DX = 0.0 ! ! D264 D(66,51,52,54) -179.4161 -DE/DX = -0.0001 ! ! D265 D(66,51,52,55) -58.6774 -DE/DX = 0.0 ! ! D266 D(66,51,52,56) 58.589 -DE/DX = 0.0 ! ! D267 D(52,51,53,57) -23.7011 -DE/DX = 0.0 ! ! D268 D(52,51,53,58) 95.826 -DE/DX = 0.0 ! ! D269 D(52,51,53,59) -145.6097 -DE/DX = 0.0001 ! ! D270 D(66,51,53,57) 155.5307 -DE/DX = 0.0 ! ! D271 D(66,51,53,58) -84.9422 -DE/DX = 0.0001 ! ! D272 D(66,51,53,59) 33.6221 -DE/DX = 0.0001 ! ! D273 D(52,51,66,2) 159.1417 -DE/DX = 0.0 ! ! D274 D(52,51,66,3) 122.1017 -DE/DX = 0.0 ! ! D275 D(52,51,66,14) 152.0854 -DE/DX = 0.0001 ! ! D276 D(52,51,66,15) -121.3269 -DE/DX = 0.0001 ! ! D277 D(52,51,66,16) -85.5549 -DE/DX = 0.0 ! ! D278 D(52,51,66,27) -115.545 -DE/DX = 0.0 ! ! D279 D(52,51,66,28) 17.8536 -DE/DX = 0.0 ! ! D280 D(52,51,66,32) 41.9815 -DE/DX = 0.0 ! ! D281 D(52,51,66,35) -6.9675 -DE/DX = 0.0 ! ! D282 D(52,51,66,36) 18.8015 -DE/DX = 0.0 ! ! D283 D(53,51,66,2) -19.995 -DE/DX = 0.0 ! ! D284 D(53,51,66,3) -57.035 -DE/DX = 0.0 ! ! D285 D(53,51,66,14) -27.0513 -DE/DX = 0.0 ! ! D286 D(53,51,66,15) 59.5364 -DE/DX = 0.0 ! ! D287 D(53,51,66,16) 95.3084 -DE/DX = 0.0 ! ! D288 D(53,51,66,27) 65.3183 -DE/DX = 0.0 ! ! D289 D(53,51,66,28) -161.2831 -DE/DX = 0.0 ! ! D290 D(53,51,66,32) -137.1552 -DE/DX = 0.0 ! ! D291 D(53,51,66,35) 173.8958 -DE/DX = 0.0 ! ! D292 D(53,51,66,36) -160.3352 -DE/DX = 0.0 ! ! D293 D(51,52,54,57) 23.5483 -DE/DX = 0.0 ! ! D294 D(51,52,54,60) -94.2357 -DE/DX = 0.0 ! ! D295 D(51,52,54,61) 145.4371 -DE/DX = 0.0 ! ! D296 D(55,52,54,57) -93.1793 -DE/DX = 0.0001 ! ! D297 D(55,52,54,60) 149.0366 -DE/DX = 0.0 ! ! D298 D(55,52,54,61) 28.7095 -DE/DX = 0.0 ! ! D299 D(56,52,54,57) 141.9157 -DE/DX = 0.0 ! ! D300 D(56,52,54,60) 24.1316 -DE/DX = 0.0 ! ! D301 D(56,52,54,61) -96.1955 -DE/DX = 0.0 ! ! D302 D(51,53,57,54) 37.4841 -DE/DX = 0.0 ! ! D303 D(51,53,57,62) 158.7537 -DE/DX = 0.0 ! ! D304 D(51,53,57,63) -80.3161 -DE/DX = 0.0 ! ! D305 D(58,53,57,54) -79.3721 -DE/DX = 0.0 ! ! D306 D(58,53,57,62) 41.8975 -DE/DX = 0.0 ! ! D307 D(58,53,57,63) 162.8277 -DE/DX = 0.0 ! ! D308 D(59,53,57,54) 154.8496 -DE/DX = 0.0 ! ! D309 D(59,53,57,62) -83.8808 -DE/DX = 0.0 ! ! D310 D(59,53,57,63) 37.0494 -DE/DX = 0.0 ! ! D311 D(52,54,57,53) -37.0918 -DE/DX = 0.0 ! ! D312 D(52,54,57,62) -157.7372 -DE/DX = 0.0 ! ! D313 D(52,54,57,63) 80.1953 -DE/DX = 0.0 ! ! D314 D(60,54,57,53) 80.9918 -DE/DX = 0.0 ! ! D315 D(60,54,57,62) -39.6536 -DE/DX = 0.0 ! ! D316 D(60,54,57,63) -161.7211 -DE/DX = 0.0 ! ! D317 D(61,54,57,53) -157.9173 -DE/DX = 0.0 ! ! D318 D(61,54,57,62) 81.4373 -DE/DX = 0.0 ! ! D319 D(61,54,57,63) -40.6302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 61 0.181 Angstoms. Leave Link 103 at Fri Jul 4 10:20:08 2008, MaxMem= 6291456 cpu: 5.0 (Enter /usr/local/bin/g03/l202.exe) Stoichiometry C32H34BNdOSi Framework group C1[X(C32H34BNdOSi)] Deg. of freedom 204 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.837687 -0.485869 2.269291 2 6 0 -0.968090 -1.745092 1.162264 3 6 0 -1.452038 -2.255493 -0.111830 4 6 0 -2.732018 -2.215779 -0.733064 5 6 0 -2.919773 -2.804914 -1.970283 6 6 0 -1.857439 -3.437011 -2.659148 7 6 0 -0.592647 -3.474763 -2.103770 8 6 0 -0.371898 -2.885673 -0.839497 9 6 0 0.800092 -2.828422 -0.000635 10 6 0 2.091377 -3.378399 -0.159710 11 6 0 3.002201 -3.292713 0.879064 12 6 0 2.644753 -2.643277 2.087690 13 6 0 1.395763 -2.072794 2.261829 14 6 0 0.418590 -2.163931 1.229712 15 6 0 -1.445118 1.142702 1.397794 16 6 0 -2.150755 1.708684 0.257084 17 6 0 -3.421883 1.424253 -0.316515 18 6 0 -3.861755 2.142791 -1.412588 19 6 0 -3.070174 3.159010 -2.000699 20 6 0 -1.826129 3.459347 -1.481214 21 6 0 -1.353263 2.744792 -0.358818 22 6 0 -0.145999 2.876210 0.417294 23 6 0 0.944984 3.765699 0.307017 24 6 0 1.964557 3.715851 1.241912 25 6 0 1.917631 2.768391 2.293766 26 6 0 0.865287 1.877018 2.421952 27 6 0 -0.222331 1.916525 1.502505 28 5 0 -0.160023 0.278074 -3.241267 29 1 0 -3.572567 -1.758844 -0.224931 30 1 0 -3.907373 -2.783877 -2.423445 31 1 0 -2.040046 -3.889025 -3.629564 32 1 0 0.665027 -0.601057 -2.963433 33 1 0 0.226041 -3.960694 -2.628952 34 1 0 -0.353608 0.363623 -4.423707 35 1 0 0.237728 1.344833 -2.758317 36 1 0 -1.213298 -0.015366 -2.645740 37 1 0 2.350775 -3.898109 -1.079255 38 1 0 3.988362 -3.737660 0.778444 39 1 0 3.365499 -2.602135 2.900947 40 1 0 1.145426 -1.613157 3.211234 41 1 0 -4.066551 0.672934 0.124500 42 1 0 -4.841653 1.926716 -1.830416 43 1 0 -3.447211 3.702579 -2.862027 44 1 0 -1.217738 4.244062 -1.924193 45 1 0 0.965565 4.502351 -0.493134 46 1 0 2.796559 4.412120 1.180714 47 1 0 2.718297 2.751321 3.029556 48 1 0 0.851303 1.187755 3.258608 49 6 0 -1.236447 -0.527841 4.069731 50 6 0 -3.699491 -0.808170 2.453431 51 8 0 2.500432 0.563332 -0.863727 52 6 0 3.076388 1.173169 -2.070789 53 6 0 3.563489 0.296145 0.101147 54 6 0 4.581208 1.278985 -1.805332 55 1 0 2.835595 0.514211 -2.907118 56 1 0 2.591058 2.138219 -2.227270 57 6 0 4.825514 0.195046 -0.743642 58 1 0 3.605002 1.134207 0.804108 59 1 0 3.304084 -0.619036 0.633027 60 1 0 4.833251 2.266340 -1.402435 61 1 0 5.163770 1.127333 -2.718501 62 1 0 5.732114 0.366058 -0.155587 63 1 0 4.894452 -0.796739 -1.204913 64 1 0 -4.267271 -0.900696 1.525070 65 1 0 -0.176716 -0.317884 4.230388 66 60 0 0.033582 0.068727 -0.615400 67 1 0 -1.805657 0.210941 4.647884 68 1 0 -3.843008 -1.740080 3.014889 69 1 0 -4.150643 0.004801 3.036257 70 1 0 -1.444754 -1.516585 4.497443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1223717 0.1161750 0.0954098 Leave Link 202 at Fri Jul 4 10:20:08 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/bin/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.11236 -19.19665 -10.24771 -10.24570 -10.20427 Alpha occ. eigenvalues -- -10.20356 -10.19266 -10.19231 -10.18899 -10.18852 Alpha occ. eigenvalues -- -10.18847 -10.18834 -10.18615 -10.18605 -10.18571 Alpha occ. eigenvalues -- -10.18537 -10.18536 -10.18419 -10.18246 -10.18182 Alpha occ. eigenvalues -- -10.18165 -10.18120 -10.18051 -10.17918 -10.17749 Alpha occ. eigenvalues -- -10.17668 -10.17632 -10.17579 -10.17237 -10.17183 Alpha occ. eigenvalues -- -10.15518 -10.15493 -10.15284 -10.15072 -6.65994 Alpha occ. eigenvalues -- -5.26428 -3.62295 -3.62263 -3.62261 -1.65762 Alpha occ. eigenvalues -- -1.06627 -0.92995 -0.92198 -0.91688 -0.87722 Alpha occ. eigenvalues -- -0.86938 -0.83537 -0.83494 -0.80952 -0.79272 Alpha occ. eigenvalues -- -0.79057 -0.76308 -0.76100 -0.75853 -0.73888 Alpha occ. eigenvalues -- -0.73723 -0.70586 -0.70546 -0.70405 -0.67340 Alpha occ. eigenvalues -- -0.67154 -0.66713 -0.62769 -0.62493 -0.62111 Alpha occ. eigenvalues -- -0.61899 -0.58210 -0.58075 -0.57100 -0.56796 Alpha occ. eigenvalues -- -0.56542 -0.55765 -0.52791 -0.52318 -0.51508 Alpha occ. eigenvalues -- -0.50244 -0.49530 -0.48862 -0.48718 -0.48556 Alpha occ. eigenvalues -- -0.46749 -0.46376 -0.45277 -0.44977 -0.44312 Alpha occ. eigenvalues -- -0.44243 -0.43885 -0.43419 -0.42998 -0.42284 Alpha occ. eigenvalues -- -0.41819 -0.41312 -0.41202 -0.41078 -0.40579 Alpha occ. eigenvalues -- -0.40492 -0.40422 -0.39995 -0.39757 -0.38917 Alpha occ. eigenvalues -- -0.38331 -0.37956 -0.37876 -0.36890 -0.36874 Alpha occ. eigenvalues -- -0.36722 -0.35964 -0.35282 -0.35088 -0.34850 Alpha occ. eigenvalues -- -0.34645 -0.34076 -0.33936 -0.33063 -0.32562 Alpha occ. eigenvalues -- -0.31837 -0.31087 -0.30335 -0.29970 -0.29495 Alpha occ. eigenvalues -- -0.29329 -0.29174 -0.28869 -0.28691 -0.28035 Alpha occ. eigenvalues -- -0.27400 -0.25549 -0.24872 -0.21754 -0.21360 Alpha occ. eigenvalues -- -0.18851 -0.16690 Alpha virt. eigenvalues -- -0.05024 -0.02577 -0.01916 -0.01874 -0.00826 Alpha virt. eigenvalues -- 0.01497 0.01709 0.02264 0.02463 0.03007 Alpha virt. eigenvalues -- 0.04463 0.04776 0.05033 0.05565 0.05758 Alpha virt. eigenvalues -- 0.06546 0.06728 0.07376 0.08547 0.09858 Alpha virt. eigenvalues -- 0.09990 0.10116 0.10672 0.11018 0.11542 Alpha virt. eigenvalues -- 0.12099 0.12169 0.12445 0.12664 0.13037 Alpha virt. eigenvalues -- 0.13222 0.13342 0.13555 0.14108 0.14817 Alpha virt. eigenvalues -- 0.15286 0.15409 0.15680 0.15910 0.16361 Alpha virt. eigenvalues -- 0.16708 0.16910 0.17369 0.17430 0.17840 Alpha virt. eigenvalues -- 0.17950 0.18342 0.18623 0.18979 0.19251 Alpha virt. eigenvalues -- 0.19461 0.19850 0.19975 0.20505 0.21078 Alpha virt. eigenvalues -- 0.21405 0.21618 0.22157 0.22550 0.23363 Alpha virt. eigenvalues -- 0.23667 0.23833 0.24720 0.25339 0.25503 Alpha virt. eigenvalues -- 0.25777 0.26007 0.26221 0.26440 0.26748 Alpha virt. eigenvalues -- 0.27274 0.27677 0.27951 0.28880 0.29154 Alpha virt. eigenvalues -- 0.29477 0.29877 0.30911 0.31286 0.31461 Alpha virt. eigenvalues -- 0.31654 0.32128 0.32339 0.32902 0.33791 Alpha virt. eigenvalues -- 0.35220 0.37117 0.37488 0.37928 0.38707 Alpha virt. eigenvalues -- 0.39705 0.40035 0.40715 0.41227 0.41825 Alpha virt. eigenvalues -- 0.42392 0.44067 0.44516 0.47324 0.48801 Alpha virt. eigenvalues -- 0.49495 0.49887 0.50583 0.50842 0.51838 Alpha virt. eigenvalues -- 0.51973 0.53434 0.53548 0.54090 0.54415 Alpha virt. eigenvalues -- 0.54585 0.54976 0.55135 0.55564 0.55772 Alpha virt. eigenvalues -- 0.56434 0.56634 0.56958 0.57791 0.58053 Alpha virt. eigenvalues -- 0.58502 0.58637 0.59028 0.59663 0.60169 Alpha virt. eigenvalues -- 0.60363 0.60650 0.60871 0.61291 0.61405 Alpha virt. eigenvalues -- 0.61487 0.62349 0.62400 0.62702 0.63353 Alpha virt. eigenvalues -- 0.63683 0.63772 0.64186 0.64501 0.64992 Alpha virt. eigenvalues -- 0.65067 0.65969 0.66561 0.66842 0.67384 Alpha virt. eigenvalues -- 0.68520 0.68945 0.69338 0.69915 0.70288 Alpha virt. eigenvalues -- 0.71299 0.71543 0.71654 0.72195 0.73244 Alpha virt. eigenvalues -- 0.73531 0.74137 0.74584 0.74937 0.76107 Alpha virt. eigenvalues -- 0.76933 0.77239 0.77792 0.78653 0.79010 Alpha virt. eigenvalues -- 0.79330 0.79771 0.80591 0.81182 0.81278 Alpha virt. eigenvalues -- 0.81766 0.82557 0.82611 0.82902 0.83290 Alpha virt. eigenvalues -- 0.83639 0.84267 0.84355 0.84501 0.84684 Alpha virt. eigenvalues -- 0.85038 0.85530 0.85727 0.86045 0.86402 Alpha virt. eigenvalues -- 0.86741 0.87159 0.87404 0.87553 0.87753 Alpha virt. eigenvalues -- 0.88170 0.88430 0.88882 0.88946 0.89706 Alpha virt. eigenvalues -- 0.90088 0.90715 0.91285 0.91598 0.92213 Alpha virt. eigenvalues -- 0.92411 0.92677 0.93293 0.93691 0.94171 Alpha virt. eigenvalues -- 0.94604 0.95116 0.95662 0.95860 0.96201 Alpha virt. eigenvalues -- 0.96753 0.97540 0.97692 0.98399 0.98533 Alpha virt. eigenvalues -- 0.99571 1.00212 1.00993 1.02324 1.03109 Alpha virt. eigenvalues -- 1.03476 1.03859 1.04478 1.05188 1.05510 Alpha virt. eigenvalues -- 1.06413 1.06847 1.07036 1.07503 1.08739 Alpha virt. eigenvalues -- 1.09692 1.10617 1.12128 1.12831 1.12940 Alpha virt. eigenvalues -- 1.13689 1.14694 1.14936 1.15211 1.15948 Alpha virt. eigenvalues -- 1.16301 1.17351 1.17438 1.17963 1.18501 Alpha virt. eigenvalues -- 1.19721 1.20413 1.20705 1.21381 1.22051 Alpha virt. eigenvalues -- 1.22214 1.23615 1.24274 1.25193 1.26004 Alpha virt. eigenvalues -- 1.27424 1.27823 1.28201 1.29061 1.29542 Alpha virt. eigenvalues -- 1.30014 1.31267 1.31760 1.32508 1.33135 Alpha virt. eigenvalues -- 1.34632 1.35371 1.35590 1.38307 1.38618 Alpha virt. eigenvalues -- 1.39269 1.40247 1.41728 1.42489 1.43569 Alpha virt. eigenvalues -- 1.43763 1.43823 1.44728 1.44817 1.45710 Alpha virt. eigenvalues -- 1.46199 1.46985 1.47652 1.47922 1.48342 Alpha virt. eigenvalues -- 1.48581 1.49111 1.49521 1.49586 1.50086 Alpha virt. eigenvalues -- 1.50417 1.50563 1.51099 1.51788 1.51885 Alpha virt. eigenvalues -- 1.53130 1.54006 1.54153 1.55143 1.55926 Alpha virt. eigenvalues -- 1.57324 1.58972 1.59684 1.63618 1.63922 Alpha virt. eigenvalues -- 1.64704 1.66830 1.68727 1.70012 1.70785 Alpha virt. eigenvalues -- 1.72345 1.73230 1.76691 1.77187 1.77678 Alpha virt. eigenvalues -- 1.77865 1.78888 1.80385 1.80749 1.80822 Alpha virt. eigenvalues -- 1.81267 1.81709 1.82094 1.82828 1.82952 Alpha virt. eigenvalues -- 1.84451 1.85825 1.86452 1.86861 1.87312 Alpha virt. eigenvalues -- 1.87887 1.88140 1.88786 1.89224 1.90852 Alpha virt. eigenvalues -- 1.91727 1.92038 1.93148 1.93468 1.93884 Alpha virt. eigenvalues -- 1.94792 1.95771 1.95904 1.96181 1.97404 Alpha virt. eigenvalues -- 1.98067 1.99133 1.99549 1.99861 2.00462 Alpha virt. eigenvalues -- 2.00960 2.01544 2.01944 2.02144 2.02411 Alpha virt. eigenvalues -- 2.03332 2.04660 2.04808 2.05414 2.07434 Alpha virt. eigenvalues -- 2.08258 2.08786 2.09962 2.10737 2.11764 Alpha virt. eigenvalues -- 2.12849 2.12963 2.14143 2.15050 2.15667 Alpha virt. eigenvalues -- 2.18471 2.18860 2.19455 2.19587 2.20663 Alpha virt. eigenvalues -- 2.21487 2.21849 2.22747 2.22933 2.24245 Alpha virt. eigenvalues -- 2.25263 2.25460 2.26071 2.26316 2.27410 Alpha virt. eigenvalues -- 2.28203 2.28272 2.28682 2.29033 2.29391 Alpha virt. eigenvalues -- 2.29428 2.29749 2.30050 2.30294 2.31828 Alpha virt. eigenvalues -- 2.31982 2.32439 2.35491 2.35677 2.36536 Alpha virt. eigenvalues -- 2.39350 2.40046 2.42130 2.42505 2.43344 Alpha virt. eigenvalues -- 2.45789 2.47156 2.48091 2.48837 2.49583 Alpha virt. eigenvalues -- 2.51150 2.53534 2.53943 2.53993 2.56027 Alpha virt. eigenvalues -- 2.56237 2.62741 2.63154 2.64900 2.65137 Alpha virt. eigenvalues -- 2.65831 2.66005 2.67339 2.68092 2.68232 Alpha virt. eigenvalues -- 2.68504 2.68708 2.69342 2.69963 2.70345 Alpha virt. eigenvalues -- 2.71176 2.71826 2.71968 2.73162 2.74985 Alpha virt. eigenvalues -- 2.75493 2.77817 2.83625 2.83862 2.85182 Alpha virt. eigenvalues -- 2.85788 2.86729 2.90378 2.91789 2.92212 Alpha virt. eigenvalues -- 2.94945 2.98294 2.98906 3.02026 3.03900 Alpha virt. eigenvalues -- 3.12301 3.13845 3.30362 3.30808 3.33684 Alpha virt. eigenvalues -- 3.34557 3.48123 3.48755 3.68854 4.17647 Alpha virt. eigenvalues -- 4.27198 21.48446 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Si 0.684663 2 C -0.300693 3 C -0.012137 4 C -0.158102 5 C -0.122891 6 C -0.139470 7 C -0.145058 8 C 0.019925 9 C 0.015228 10 C -0.162647 11 C -0.163609 12 C -0.151552 13 C -0.172581 14 C 0.027210 15 C -0.299830 16 C 0.009367 17 C -0.161156 18 C -0.126699 19 C -0.140688 20 C -0.147753 21 C 0.033172 22 C 0.009015 23 C -0.161695 24 C -0.156749 25 C -0.142317 26 C -0.171278 27 C -0.000634 28 B -0.226890 29 H 0.128498 30 H 0.128056 31 H 0.127614 32 H -0.013649 33 H 0.130115 34 H -0.066190 35 H -0.015909 36 H 0.010679 37 H 0.133240 38 H 0.122591 39 H 0.123733 40 H 0.131842 41 H 0.126160 42 H 0.126022 43 H 0.126459 44 H 0.128638 45 H 0.132130 46 H 0.120970 47 H 0.122947 48 H 0.134601 49 C -0.680143 50 C -0.678480 51 O -0.576479 52 C -0.019601 53 C -0.045123 54 C -0.320448 55 H 0.208421 56 H 0.191171 57 C -0.303948 58 H 0.175545 59 H 0.208396 60 H 0.159342 61 H 0.164811 62 H 0.158005 63 H 0.169754 64 H 0.168319 65 H 0.164675 66 Nd 0.689030 67 H 0.169394 68 H 0.167718 69 H 0.168411 70 H 0.168529 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 0.684663 2 C -0.300693 3 C -0.012137 4 C -0.029605 5 C 0.005165 6 C -0.011856 7 C -0.014942 8 C 0.019925 9 C 0.015228 10 C -0.029407 11 C -0.041018 12 C -0.027819 13 C -0.040739 14 C 0.027210 15 C -0.299830 16 C 0.009367 17 C -0.034996 18 C -0.000677 19 C -0.014229 20 C -0.019115 21 C 0.033172 22 C 0.009015 23 C -0.029565 24 C -0.035779 25 C -0.019371 26 C -0.036677 27 C -0.000634 28 B -0.311959 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 C -0.177544 50 C -0.174032 51 O -0.576479 52 C 0.379991 53 C 0.338819 54 C 0.003706 55 H 0.000000 56 H 0.000000 57 C 0.023812 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 Nd 0.689030 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 14067.8844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3352 Y= 0.7274 Z= 1.4568 Tot= 5.5781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -211.3279 YY= -245.0352 ZZ= -249.1739 XY= 5.6470 XZ= -1.7033 YZ= -0.9057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.8511 YY= -9.8562 ZZ= -13.9949 XY= 5.6470 XZ= -1.7033 YZ= -0.9057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 96.3122 YYY= 41.4128 ZZZ= 36.9778 XYY= 46.8690 XXY= 5.8685 XXZ= -40.3032 XZZ= 26.3217 YZZ= -12.1707 YYZ= -68.0116 XYZ= 2.9827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7227.9183 YYYY= -7226.9646 ZZZZ= -5029.2821 XXXY= 81.0173 XXXZ= 11.9343 YYYX= 43.3277 YYYZ= -19.3599 ZZZX= -32.3970 ZZZY= 25.8104 XXYY= -2425.7383 XXZZ= -1955.0597 YYZZ= -1924.9158 XXYZ= -31.1102 YYXZ= 31.1686 ZZXY= 29.2359 N-N= 4.305211301783D+03 E-N=-1.247251816620D+04 KE= 1.629641745581D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 4 10:20:11 2008, MaxMem= 6291456 cpu: 2.3 (Enter /usr/local/bin/g03/l9999.exe) Test job not archived. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\Gen\C32H34B1Nd1O1Si1\GUILLAUME\04-Jul -2008\0\\#P B3LYP/GEN PSEUDO=READ OPT FREQ IOP(4/5=2,4/11=1) GFINPUT\\ Me2SiFlu2NdBH4THF\\0,1\Si,-0.0994519142,-2.2958134721,-1.8660630766\C, -0.1080028436,-2.3067787281,0.022628294\C,1.0589631496,-2.3001574455,0 .8922123257\C,2.4361826412,-2.5611817013,0.6452482177\C,3.3501173538,- 2.4949187281,1.6812876093\C,2.956606629,-2.1488707961,2.9958345286\C,1 .6337070347,-1.8617970319,3.2734949022\C,0.6771684311,-1.9258908663,2. 2366405648\C,-0.7540093661,-1.7463377482,2.2409576793\C,-1.6605640639, -1.4875702554,3.2928116252\C,-3.0213796157,-1.5026520368,3.039937747\C ,-3.4993988529,-1.7607900561,1.7302908553\C,-2.6336825583,-1.992002214 8,0.6753844302\C,-1.2270487649,-2.0146904059,0.8974303022\C,0.25138315 99,-0.4801117783,-2.2481682335\C,1.5561017872,0.1653430369,-2.27214616 67\C,2.8789371347,-0.3567703424,-2.3286037138\C,3.9606935991,0.5035253 372,-2.3578542461\C,3.7929832304,1.909059306,-2.3188110121\C,2.5266178 186,2.4565490009,-2.2533069537\C,1.4029396382,1.6017829945,-2.22710628 05\C,-0.010533792,1.8830769926,-2.2185459779\C,-0.7219644614,3.1024893 736,-2.2407737804\C,-2.1051121385,3.0858729333,-2.292437025\C,-2.80018 3227,1.8518253946,-2.3091939842\C,-2.1298146801,0.6401846336,-2.278557 2277\C,-0.7055115301,0.6103819338,-2.2604661177\B,2.2365065131,1.68788 87429,1.6606665102\H,2.7692263844,-2.8495842831,-0.3444062512\H,4.3952 897902,-2.7160411222,1.481610009\H,3.7008285085,-2.1056125197,3.785538 2473\H,1.3840252137,1.2768153264,2.4575765699\H,1.3268215372,-1.596949 2223,4.2823917591\H,3.1543137936,2.2295989303,2.2148681312\H,1.6765533 777,2.4367686859,0.8513132155\H,2.6356881271,0.6988246006,1.0183634675 \H,-1.2886641165,-1.3160897284,4.3003998538\H,-3.7285338286,-1.3336666 602,3.8473995727\H,-4.5719486549,-1.7884686335,1.5530144913\H,-3.03492 85928,-2.218538394,-0.3059337753\H,3.0440641725,-1.4262192717,-2.38846 1931\H,4.9648355066,0.0917463031,-2.4179027836\H,4.6658058153,2.554923 2993,-2.3422588749\H,2.3920586578,3.5352271213,-2.2310743446\H,-0.1809 105554,4.0461839201,-2.2455120643\H,-2.6615736678,4.0182449293,-2.3348 152619\H,-3.8862704509,1.8545018218,-2.3653414315\H,-2.6970843538,-0.2 825471347,-2.3237702811\C,-1.7252486785,-2.9137393776,-2.6275027353\C, 1.1791812784,-3.4809970785,-2.6174192684\O,-1.3109918113,1.9847218209, 1.28752015\C,-0.9347964405,3.28398527,1.862860722\C,-2.7578638338,1.81 12481382,1.3820099087\C,-2.2447569284,3.9277054131,2.3273785721\H,-0.2 439766098,3.0815132934,2.683485546\H,-0.4146388643,3.8573132079,1.0933 908004\C,-3.1745584734,2.7208090929,2.5290337409\H,-3.2015589662,2.119 9207069,0.4301271238\H,-2.9528439616,0.7528728223,1.5539610738\H,-2.64 62305046,4.5886030973,1.5510048907\H,-2.1034784554,4.5198614353,3.2360 287557\H,-4.235656441,2.9836082794,2.4844790364\H,-2.9793762442,2.2321 51359,3.4904277503\H,2.2074340049,-3.3662348965,-2.2676836264\H,-2.623 7061078,-2.3465650429,-2.3745024118\Nd,0.3768544816,0.361787232,0.3341 542017\H,-1.6291566155,-2.9002491953,-3.7205009714\H,0.8761115536,-4.5 127758722,-2.3986297827\H,1.1863826361,-3.3600064421,-3.7080415026\H,- 1.8953580819,-3.9536878711,-2.321703595\\Version=IA32L-G03RevC.02\Stat e=1-A\HF=-1663.0774485\RMSD=4.908e-09\RMSF=5.432e-05\Dipole=-1.9515125 ,0.9042717,0.4360967\PG=C01 [X(C32H34B1Nd1O1Si1)]\\@ __________________________________________________________________________________ Gaussian input file for: [Diethylbis(9-fluorenyl)silanediyl](borohydrido)neodymium(tetrahydrofurane) (3b): %Chk=GCG241.chk #p b3lyp/gen pseudo=read opt iop(4/5=2,4/11=1) gfinput Et2SiFlu2NdBH4THF 0 1 Si C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 C 5 B5 4 A4 3 D3 C 6 B6 5 A5 4 D4 C 7 B7 6 A6 5 D5 C 8 B8 7 A7 6 D6 C 9 B9 8 A8 7 D7 C 10 B10 9 A9 8 D8 C 11 B11 10 A10 9 D9 C 12 B12 11 A11 10 D10 C 13 B13 12 A12 11 D11 C 1 B14 2 A13 14 D12 C 15 B15 1 A14 2 D13 C 16 B16 15 A15 1 D14 C 17 B17 16 A16 15 D15 C 18 B18 17 A17 16 D16 C 19 B19 18 A18 17 D17 C 20 B20 19 A19 18 D18 C 21 B21 20 A20 19 D19 C 22 B22 21 A21 20 D20 C 23 B23 22 A22 21 D21 C 24 B24 23 A23 22 D22 C 25 B25 24 A24 23 D23 C 26 B26 25 A25 24 D24 B 7 B27 6 A26 5 D25 H 4 B28 3 A27 2 D26 H 5 B29 4 A28 3 D27 H 6 B30 5 A29 4 D28 H 28 B31 7 A30 6 D29 H 7 B32 6 A31 5 D30 H 28 B33 7 A32 6 D31 H 28 B34 7 A33 6 D32 H 28 B35 7 A34 6 D33 H 10 B36 9 A35 8 D34 H 11 B37 10 A36 9 D35 H 12 B38 11 A37 10 D36 H 13 B39 12 A38 11 D37 H 17 B40 16 A39 15 D38 H 18 B41 17 A40 16 D39 H 19 B42 18 A41 17 D40 H 20 B43 19 A42 18 D41 H 23 B44 22 A43 21 D42 H 24 B45 23 A44 22 D43 H 25 B46 24 A45 23 D44 H 26 B47 25 A46 24 D45 C 1 B48 2 A47 14 D46 C 1 B49 2 A48 14 D47 O 28 B50 7 A49 6 D48 C 51 B51 28 A50 7 D49 C 51 B52 28 A51 7 D50 C 52 B53 51 A52 28 D51 H 52 B54 51 A53 28 D52 H 52 B55 51 A54 28 D53 C 53 B56 51 A55 28 D54 H 53 B57 51 A56 28 D55 H 53 B58 51 A57 28 D56 H 54 B59 52 A58 51 D57 H 54 B60 52 A59 51 D58 H 57 B61 53 A60 51 D59 H 57 B62 53 A61 51 D60 H 50 B63 1 A62 2 D61 H 49 B64 1 A63 2 D62 Nd 51 B65 28 A64 7 D63 H 49 B66 1 A65 2 D64 H 50 B67 1 A66 2 D65 C 49 B68 1 A67 2 D66 H 69 B69 49 A68 1 D67 H 69 B70 49 A69 1 D68 H 69 B71 49 A70 1 D69 C 50 B72 1 A71 2 D70 H 73 B73 50 A72 1 D71 H 73 B74 50 A73 1 D72 H 73 B75 50 A74 1 D73 B1 1.89020726 B2 1.45658341 B3 1.42355937 B4 1.38299398 B5 1.41511675 B6 1.38152685 B7 1.41223682 B8 1.44223738 B9 1.41268301 B10 1.38391215 B11 1.41779294 B12 1.38430013 B13 1.42539313 B14 1.89426714 B15 1.45695193 B16 1.42368748 B17 1.38273380 B18 1.41550346 B19 1.38136688 B20 1.41214696 B21 1.44127175 B22 1.41214144 B23 1.38433300 B24 1.41638039 B25 1.38499959 B26 1.42445001 B27 3.94016335 B28 1.08317764 B29 1.08684300 B30 1.08596238 B31 1.23694307 B32 1.08723364 B33 1.20148587 B34 1.23667462 B35 1.24481969 B36 1.08761797 B37 1.08653350 B38 1.08748922 B39 1.08393306 B40 1.08299910 B41 1.08690215 B42 1.08601877 B43 1.08733573 B44 1.08779184 B45 1.08661037 B46 1.08747452 B47 1.08378562 B48 1.90963455 B49 1.91050269 B50 3.58924063 B51 1.46639181 B52 1.45403197 B53 1.54433911 B54 1.08906079 B55 1.09342191 B56 1.52090073 B57 1.09602126 B58 1.08955957 B59 1.09460757 B60 1.09324943 B61 1.09410412 B62 1.09527063 B63 1.09376910 B64 1.09448420 B65 2.53353956 B66 1.09966964 B67 1.09907752 B68 1.53946985 B69 1.09581685 B70 1.09631979 B71 1.09572575 B72 1.54118593 B73 1.09520906 B74 1.09568294 B75 1.09601054 A1 127.09714337 A2 132.38993145 A3 120.08805782 A4 121.63513390 A5 120.19284053 A6 119.42921119 A7 131.44915503 A8 131.48842979 A9 119.54012973 A10 120.15830806 A11 121.56787274 A12 120.08420769 A13 101.79555621 A14 126.49030387 A15 132.22657470 A16 120.06819641 A17 121.62445871 A18 120.18557524 A19 119.40306460 A20 131.45944535 A21 131.33257893 A22 119.58191969 A23 120.00558698 A24 121.64113624 A25 120.29293178 A26 88.28924356 A27 120.40548430 A28 119.17375639 A29 119.65356234 A30 46.66818412 A31 120.51044173 A32 109.58164938 A33 138.00208628 A34 64.82110853 A35 119.96696341 A36 120.16769424 A37 119.17432247 A38 119.61009776 A39 120.42924939 A40 119.19327896 A41 119.66546245 A42 120.51440541 A43 119.85794604 A44 120.24423241 A45 119.28694366 A46 119.28736254 A47 113.38682347 A48 112.84422068 A49 87.51822766 A50 78.49577121 A51 169.16836709 A52 106.02227051 A53 106.46917321 A54 108.29481515 A55 103.35384279 A56 108.66372523 A57 107.55037570 A58 110.46054645 A59 111.74756002 A60 112.61187414 A61 109.64877146 A62 111.39918788 A63 112.06740479 A64 47.40533160 A65 105.49759102 A66 106.97564136 A67 114.91270825 A68 111.63200671 A69 111.19595177 A70 111.63346922 A71 114.18628215 A72 111.61600547 A73 111.39223714 A74 111.24871611 D1 -16.06153334 D2 -179.21127123 D3 -0.95812811 D4 0.06121204 D5 0.25746949 D6 176.40920900 D7 -1.91107238 D8 -173.56379621 D9 -0.88602979 D10 -0.34306180 D11 1.98793223 D12 84.82504192 D13 81.91909324 D14 15.59689109 D15 179.17614461 D16 0.88673387 D17 0.01207898 D18 -0.26561189 D19 -177.17285234 D20 0.62380158 D21 176.30918865 D22 0.59728786 D23 -0.15040388 D24 -1.34562562 D25 -78.09652817 D26 -1.57293346 D27 178.84838499 D28 -179.75290427 D29 -157.44948978 D30 179.84022839 D31 -54.80000123 D32 136.45147237 D33 49.32439847 D34 4.28175564 D35 178.22959293 D36 178.99690678 D37 178.41200109 D38 1.48741122 D39 -178.90314400 D40 179.91884166 D41 -179.82214335 D42 -1.91723704 D43 -178.49279141 D44 -179.04905063 D45 -178.17277557 D46 -36.03972400 D47 -154.24577227 D48 161.84678832 D49 137.32440668 D50 9.55318535 D51 -154.01152987 D52 -32.34753669 D53 85.01290778 D54 89.05811606 D55 -151.45848752 D56 -32.67245387 D57 -109.72838193 D58 130.37663415 D59 161.90976730 D60 -77.35558018 D61 -53.81659805 D62 62.21700123 D63 -63.08303640 D64 175.95433556 D65 60.46384162 D66 -63.18137599 D67 61.45365751 D68 -178.34708849 D69 -58.57676446 D70 -177.80210860 D71 -60.74199989 D72 59.34640619 D73 179.44670562 H C O B Si 0 6-31g* **** Nd 0 mwb49 **** Nd 0 mwb49 __________________________________________________________________________________ Optimized coordinates for: [Diethylbis(9-fluorenyl)silanediyl](borohydrido)neodymium(tetrahydrofurane) (3b): Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.387814D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8929 -DE/DX = 0.0 ! ! R2 R(1,15) 1.8923 -DE/DX = 0.0 ! ! R3 R(1,49) 1.9119 -DE/DX = 0.0 ! ! R4 R(1,50) 1.9088 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.4574 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4516 -DE/DX = -0.0001 ! ! R7 R(2,66) 2.7224 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4236 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4465 -DE/DX = 0.0 ! ! R10 R(3,66) 2.8084 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0832 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4149 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3817 -DE/DX = 0.0 ! ! R16 R(6,31) 1.086 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4118 -DE/DX = 0.0 ! ! R18 R(7,33) 1.0873 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4419 -DE/DX = 0.0001 ! ! R20 R(9,10) 1.4121 -DE/DX = 0.0 ! ! R21 R(9,14) 1.449 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3845 -DE/DX = 0.0 ! ! R23 R(10,37) 1.0876 -DE/DX = 0.0 ! ! R24 R(11,12) 1.4173 -DE/DX = 0.0 ! ! R25 R(11,38) 1.0866 -DE/DX = 0.0 ! ! R26 R(12,13) 1.384 -DE/DX = 0.0 ! ! R27 R(12,39) 1.0874 -DE/DX = 0.0 ! ! R28 R(13,14) 1.4245 -DE/DX = 0.0001 ! ! R29 R(13,40) 1.0835 -DE/DX = 0.0 ! ! R30 R(14,66) 2.9107 -DE/DX = 0.0 ! ! R31 R(15,16) 1.456 -DE/DX = 0.0 ! ! R32 R(15,27) 1.4508 -DE/DX = 0.0 ! ! R33 R(15,66) 2.7215 -DE/DX = 0.0 ! ! R34 R(16,17) 1.4234 -DE/DX = 0.0 ! ! R35 R(16,21) 1.4456 -DE/DX = 0.0 ! ! R36 R(16,66) 2.8576 -DE/DX = 0.0001 ! ! R37 R(17,18) 1.3825 -DE/DX = 0.0 ! ! R38 R(17,41) 1.0834 -DE/DX = 0.0 ! ! R39 R(18,19) 1.416 -DE/DX = 0.0 ! ! R40 R(18,42) 1.0869 -DE/DX = 0.0 ! ! R41 R(19,20) 1.3812 -DE/DX = 0.0 ! ! R42 R(19,43) 1.0861 -DE/DX = 0.0 ! ! R43 R(20,21) 1.4124 -DE/DX = 0.0 ! ! R44 R(20,44) 1.0873 -DE/DX = 0.0 ! ! R45 R(21,22) 1.4411 -DE/DX = 0.0 ! ! R46 R(22,23) 1.412 -DE/DX = 0.0001 ! ! R47 R(22,27) 1.4509 -DE/DX = 0.0 ! ! R48 R(23,24) 1.3842 -DE/DX = 0.0 ! ! R49 R(23,45) 1.0879 -DE/DX = 0.0 ! ! R50 R(24,25) 1.4169 -DE/DX = 0.0 ! ! R51 R(24,46) 1.0867 -DE/DX = 0.0 ! ! R52 R(25,26) 1.3848 -DE/DX = 0.0 ! ! R53 R(25,47) 1.0876 -DE/DX = 0.0 ! ! R54 R(26,27) 1.4246 -DE/DX = 0.0001 ! ! R55 R(26,48) 1.0839 -DE/DX = 0.0 ! ! R56 R(27,66) 2.8318 -DE/DX = 0.0 ! ! R57 R(28,32) 1.2378 -DE/DX = 0.0 ! ! R58 R(28,34) 1.2013 -DE/DX = 0.0 ! ! R59 R(28,35) 1.2355 -DE/DX = 0.0 ! ! R60 R(28,36) 1.2454 -DE/DX = 0.0 ! ! R61 R(28,66) 2.6436 -DE/DX = 0.0 ! ! R62 R(32,66) 2.5148 -DE/DX = 0.0 ! ! R63 R(35,66) 2.5163 -DE/DX = 0.0 ! ! R64 R(36,66) 2.3858 -DE/DX = 0.0 ! ! R65 R(49,65) 1.0948 -DE/DX = -0.0001 ! ! R66 R(49,67) 1.0993 -DE/DX = 0.0 ! ! R67 R(49,69) 1.5414 -DE/DX = -0.0002 ! ! R68 R(50,64) 1.0947 -DE/DX = -0.0001 ! ! R69 R(50,68) 1.099 -DE/DX = 0.0 ! ! R70 R(50,73) 1.5404 -DE/DX = 0.0 ! ! R71 R(51,52) 1.4687 -DE/DX = -0.0002 ! ! R72 R(51,53) 1.4618 -DE/DX = 0.0001 ! ! R73 R(51,66) 2.5262 -DE/DX = -0.0002 ! ! R74 R(52,54) 1.528 -DE/DX = 0.0 ! ! R75 R(52,55) 1.0929 -DE/DX = 0.0 ! ! R76 R(52,56) 1.0909 -DE/DX = 0.0 ! ! R77 R(53,57) 1.5243 -DE/DX = 0.0 ! ! R78 R(53,58) 1.0942 -DE/DX = 0.0001 ! ! R79 R(53,59) 1.0896 -DE/DX = 0.0001 ! ! R80 R(54,57) 1.5358 -DE/DX = 0.0 ! ! R81 R(54,60) 1.0957 -DE/DX = 0.0 ! ! R82 R(54,61) 1.0939 -DE/DX = 0.0 ! ! R83 R(57,62) 1.0941 -DE/DX = 0.0 ! ! R84 R(57,63) 1.096 -DE/DX = 0.0001 ! ! R85 R(69,70) 1.0962 -DE/DX = -0.0001 ! ! R86 R(69,71) 1.0974 -DE/DX = -0.0001 ! ! R87 R(69,72) 1.0959 -DE/DX = -0.0001 ! ! R88 R(73,74) 1.0962 -DE/DX = -0.0001 ! ! R89 R(73,75) 1.0961 -DE/DX = -0.0001 ! ! R90 R(73,76) 1.0974 -DE/DX = -0.0002 ! ! A1 A(2,1,15) 101.9488 -DE/DX = 0.0 ! ! A2 A(2,1,49) 112.9028 -DE/DX = -0.0001 ! ! A3 A(2,1,50) 112.7949 -DE/DX = 0.0001 ! ! A4 A(15,1,49) 112.4574 -DE/DX = 0.0 ! ! A5 A(15,1,50) 112.8118 -DE/DX = -0.0001 ! ! A6 A(49,1,50) 104.2498 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.1855 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 126.6789 -DE/DX = 0.0 ! ! A9 A(1,2,66) 96.3009 -DE/DX = 0.0 ! ! A10 A(3,2,14) 104.8234 -DE/DX = 0.0001 ! ! A11 A(2,3,4) 132.349 -DE/DX = 0.0001 ! ! A12 A(2,3,8) 110.1497 -DE/DX = -0.0001 ! ! A13 A(4,3,8) 117.4922 -DE/DX = 0.0 ! ! A14 A(4,3,66) 112.4289 -DE/DX = 0.0 ! ! A15 A(8,3,66) 83.0556 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.1134 -DE/DX = 0.0 ! ! A17 A(3,4,29) 120.391 -DE/DX = 0.0001 ! ! A18 A(5,4,29) 119.4631 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6115 -DE/DX = 0.0 ! ! A20 A(4,5,30) 119.1863 -DE/DX = 0.0 ! ! A21 A(6,5,30) 119.2021 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.1777 -DE/DX = 0.0 ! ! A23 A(5,6,31) 119.6775 -DE/DX = 0.0 ! ! A24 A(7,6,31) 120.1442 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.4401 -DE/DX = 0.0 ! ! A26 A(6,7,33) 120.4868 -DE/DX = 0.0 ! ! A27 A(8,7,33) 120.071 -DE/DX = 0.0 ! ! A28 A(3,8,7) 121.1393 -DE/DX = 0.0 ! ! A29 A(3,8,9) 107.3341 -DE/DX = 0.0 ! ! A30 A(7,8,9) 131.4336 -DE/DX = 0.0 ! ! A31 A(8,9,10) 131.3036 -DE/DX = 0.0 ! ! A32 A(8,9,14) 107.3603 -DE/DX = 0.0 ! ! A33 A(10,9,14) 121.0742 -DE/DX = 0.0 ! ! A34 A(9,10,11) 119.528 -DE/DX = 0.0 ! ! A35 A(9,10,37) 119.9432 -DE/DX = 0.0 ! ! A36 A(11,10,37) 120.4865 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.1013 -DE/DX = 0.0 ! ! A38 A(10,11,38) 120.159 -DE/DX = 0.0 ! ! A39 A(12,11,38) 119.7335 -DE/DX = 0.0 ! ! A40 A(11,12,13) 121.5669 -DE/DX = 0.0 ! ! A41 A(11,12,39) 119.22 -DE/DX = 0.0 ! ! A42 A(13,12,39) 119.2106 -DE/DX = 0.0 ! ! A43 A(12,13,14) 120.1848 -DE/DX = 0.0 ! ! A44 A(12,13,40) 119.4364 -DE/DX = 0.0 ! ! A45 A(14,13,40) 120.2688 -DE/DX = 0.0 ! ! A46 A(2,14,9) 110.1955 -DE/DX = 0.0 ! ! A47 A(2,14,13) 132.271 -DE/DX = 0.0 ! ! A48 A(9,14,13) 117.5009 -DE/DX = 0.0 ! ! A49 A(9,14,66) 81.8472 -DE/DX = 0.0 ! ! A50 A(13,14,66) 119.386 -DE/DX = 0.0 ! ! A51 A(1,15,16) 126.1031 -DE/DX = 0.0 ! ! A52 A(1,15,27) 127.4683 -DE/DX = 0.0 ! ! A53 A(1,15,66) 96.3463 -DE/DX = 0.0 ! ! A54 A(16,15,27) 104.8563 -DE/DX = 0.0 ! ! A55 A(15,16,17) 132.1091 -DE/DX = 0.0 ! ! A56 A(15,16,21) 110.2585 -DE/DX = 0.0 ! ! A57 A(17,16,21) 117.632 -DE/DX = 0.0 ! ! A58 A(17,16,66) 115.7913 -DE/DX = 0.0 ! ! A59 A(21,16,66) 81.9478 -DE/DX = 0.0 ! ! A60 A(16,17,18) 120.0481 -DE/DX = 0.0 ! ! A61 A(16,17,41) 120.272 -DE/DX = 0.0001 ! ! A62 A(18,17,41) 119.638 -DE/DX = 0.0 ! ! A63 A(17,18,19) 121.5849 -DE/DX = 0.0 ! ! A64 A(17,18,42) 119.2566 -DE/DX = 0.0 ! ! A65 A(19,18,42) 119.1578 -DE/DX = 0.0 ! ! A66 A(18,19,20) 120.2374 -DE/DX = 0.0 ! ! A67 A(18,19,43) 119.6369 -DE/DX = 0.0 ! ! A68 A(20,19,43) 120.1256 -DE/DX = 0.0 ! ! A69 A(19,20,21) 119.3974 -DE/DX = 0.0 ! ! A70 A(19,20,44) 120.4827 -DE/DX = 0.0 ! ! A71 A(21,20,44) 120.1176 -DE/DX = 0.0 ! ! A72 A(16,21,20) 121.0891 -DE/DX = 0.0 ! ! A73 A(16,21,22) 107.3044 -DE/DX = 0.0 ! ! A74 A(20,21,22) 131.5401 -DE/DX = 0.0 ! ! A75 A(21,22,23) 131.4745 -DE/DX = 0.0 ! ! A76 A(21,22,27) 107.3548 -DE/DX = 0.0 ! ! A77 A(23,22,27) 121.0743 -DE/DX = 0.0 ! ! A78 A(22,23,24) 119.5889 -DE/DX = 0.0 ! ! A79 A(22,23,45) 119.9174 -DE/DX = 0.0 ! ! A80 A(24,23,45) 120.4697 -DE/DX = 0.0 ! ! A81 A(23,24,25) 120.071 -DE/DX = 0.0 ! ! A82 A(23,24,46) 120.2091 -DE/DX = 0.0 ! ! A83 A(25,24,46) 119.7077 -DE/DX = 0.0 ! ! A84 A(24,25,26) 121.6082 -DE/DX = 0.0 ! ! A85 A(24,25,47) 119.2217 -DE/DX = 0.0 ! ! A86 A(26,25,47) 119.1571 -DE/DX = 0.0 ! ! A87 A(25,26,27) 120.2217 -DE/DX = 0.0 ! ! A88 A(25,26,48) 119.419 -DE/DX = -0.0001 ! ! A89 A(27,26,48) 120.2671 -DE/DX = 0.0001 ! ! A90 A(15,27,22) 110.1266 -DE/DX = 0.0 ! ! A91 A(15,27,26) 132.4611 -DE/DX = 0.0001 ! ! A92 A(22,27,26) 117.4058 -DE/DX = 0.0 ! ! A93 A(22,27,66) 82.0279 -DE/DX = 0.0 ! ! A94 A(26,27,66) 114.2154 -DE/DX = 0.0 ! ! A95 A(32,28,34) 112.3157 -DE/DX = 0.0 ! ! A96 A(32,28,35) 108.1525 -DE/DX = 0.0 ! ! A97 A(32,28,36) 106.9682 -DE/DX = 0.0 ! ! A98 A(34,28,35) 112.0219 -DE/DX = 0.0 ! ! A99 A(34,28,36) 110.4055 -DE/DX = 0.0 ! ! A100 A(35,28,36) 106.6888 -DE/DX = 0.0 ! ! A101 A(1,49,65) 112.0511 -DE/DX = -0.0002 ! ! A102 A(1,49,67) 106.5314 -DE/DX = -0.0001 ! ! A103 A(1,49,69) 114.3203 -DE/DX = 0.0002 ! ! A104 A(65,49,67) 104.8623 -DE/DX = 0.0001 ! ! A105 A(65,49,69) 108.9053 -DE/DX = 0.0 ! ! A106 A(67,49,69) 109.7092 -DE/DX = -0.0001 ! ! A107 A(1,50,64) 111.99 -DE/DX = 0.0 ! ! A108 A(1,50,68) 106.4307 -DE/DX = 0.0001 ! ! A109 A(1,50,73) 114.3711 -DE/DX = -0.0002 ! ! A110 A(64,50,68) 104.7648 -DE/DX = 0.0 ! ! A111 A(64,50,73) 109.0209 -DE/DX = 0.0001 ! ! A112 A(68,50,73) 109.7862 -DE/DX = 0.0 ! ! A113 A(52,51,53) 109.8426 -DE/DX = 0.0001 ! ! A114 A(52,51,66) 121.642 -DE/DX = 0.0 ! ! A115 A(53,51,66) 128.4186 -DE/DX = -0.0001 ! ! A116 A(51,52,54) 105.4486 -DE/DX = 0.0 ! ! A117 A(51,52,55) 107.2352 -DE/DX = 0.0001 ! ! A118 A(51,52,56) 108.0199 -DE/DX = -0.0001 ! ! A119 A(54,52,55) 112.9833 -DE/DX = -0.0001 ! ! A120 A(54,52,56) 113.7344 -DE/DX = 0.0 ! ! A121 A(55,52,56) 109.0494 -DE/DX = 0.0001 ! ! A122 A(51,53,57) 104.7934 -DE/DX = -0.0001 ! ! A123 A(51,53,58) 107.8524 -DE/DX = 0.0001 ! ! A124 A(51,53,59) 107.6014 -DE/DX = 0.0 ! ! A125 A(57,53,58) 112.0464 -DE/DX = 0.0 ! ! A126 A(57,53,59) 114.1188 -DE/DX = 0.0001 ! ! A127 A(58,53,59) 110.0192 -DE/DX = -0.0001 ! ! A128 A(52,54,57) 102.7507 -DE/DX = 0.0 ! ! A129 A(52,54,60) 110.4681 -DE/DX = 0.0 ! ! A130 A(52,54,61) 111.7596 -DE/DX = 0.0 ! ! A131 A(57,54,60) 110.3395 -DE/DX = -0.0001 ! ! A132 A(57,54,61) 113.2343 -DE/DX = 0.0 ! ! A133 A(60,54,61) 108.2387 -DE/DX = 0.0 ! ! A134 A(53,57,54) 102.0597 -DE/DX = 0.0 ! ! A135 A(53,57,62) 112.0189 -DE/DX = 0.0 ! ! A136 A(53,57,63) 110.4743 -DE/DX = 0.0 ! ! A137 A(54,57,62) 113.2061 -DE/DX = 0.0 ! ! A138 A(54,57,63) 110.7208 -DE/DX = 0.0 ! ! A139 A(62,57,63) 108.2946 -DE/DX = 0.0 ! ! A140 A(2,66,15) 65.3893 -DE/DX = 0.0 ! ! A141 A(2,66,16) 84.2857 -DE/DX = 0.0001 ! ! A142 A(2,66,27) 85.4361 -DE/DX = 0.0 ! ! A143 A(2,66,28) 132.172 -DE/DX = 0.0 ! ! A144 A(2,66,32) 121.5382 -DE/DX = 0.0 ! ! A145 A(2,66,35) 157.5291 -DE/DX = 0.0 ! ! A146 A(2,66,36) 109.7131 -DE/DX = 0.0 ! ! A147 A(2,66,51) 123.7757 -DE/DX = -0.0001 ! ! A148 A(3,66,14) 47.4994 -DE/DX = 0.0 ! ! A149 A(3,66,15) 84.9583 -DE/DX = 0.0 ! ! A150 A(3,66,16) 90.8465 -DE/DX = 0.0 ! ! A151 A(3,66,27) 111.5441 -DE/DX = 0.0 ! ! A152 A(3,66,28) 101.6655 -DE/DX = 0.0 ! ! A153 A(3,66,32) 94.8361 -DE/DX = 0.0 ! ! A154 A(3,66,35) 127.8716 -DE/DX = 0.0 ! ! A155 A(3,66,36) 80.8741 -DE/DX = 0.0 ! ! A156 A(3,66,51) 134.979 -DE/DX = 0.0 ! ! A157 A(14,66,15) 84.7701 -DE/DX = 0.0 ! ! A158 A(14,66,16) 110.2317 -DE/DX = 0.0 ! ! A159 A(14,66,27) 92.6572 -DE/DX = 0.0 ! ! A160 A(14,66,28) 133.6839 -DE/DX = 0.0 ! ! A161 A(14,66,32) 110.1578 -DE/DX = 0.0 ! ! A162 A(14,66,35) 156.5064 -DE/DX = 0.0 ! ! A163 A(14,66,36) 124.9514 -DE/DX = 0.0 ! ! A164 A(14,66,51) 95.0299 -DE/DX = 0.0 ! ! A165 A(15,66,28) 132.4624 -DE/DX = 0.0 ! ! A166 A(15,66,32) 159.5054 -DE/DX = 0.0 ! ! A167 A(15,66,35) 118.684 -DE/DX = 0.0 ! ! A168 A(15,66,36) 112.1099 -DE/DX = 0.0 ! ! A169 A(15,66,51) 120.4571 -DE/DX = -0.0001 ! ! A170 A(16,66,27) 47.7724 -DE/DX = 0.0 ! ! A171 A(16,66,28) 102.3354 -DE/DX = 0.0 ! ! A172 A(16,66,32) 129.5801 -DE/DX = 0.0 ! ! A173 A(16,66,35) 92.0245 -DE/DX = -0.0001 ! ! A174 A(16,66,36) 84.0153 -DE/DX = 0.0 ! ! A175 A(16,66,51) 130.4382 -DE/DX = -0.0001 ! ! A176 A(27,66,28) 133.6001 -DE/DX = 0.0 ! ! A177 A(27,66,32) 152.9846 -DE/DX = 0.0 ! ! A178 A(27,66,35) 108.3806 -DE/DX = 0.0 ! ! A179 A(27,66,36) 128.5915 -DE/DX = 0.0001 ! ! A180 A(27,66,51) 90.7684 -DE/DX = -0.0001 ! ! A181 A(28,66,51) 87.6762 -DE/DX = 0.0001 ! ! A182 A(32,66,35) 46.9183 -DE/DX = 0.0 ! ! A183 A(32,66,36) 47.9738 -DE/DX = 0.0 ! ! A184 A(32,66,51) 73.4979 -DE/DX = 0.0001 ! ! A185 A(35,66,36) 47.8161 -DE/DX = 0.0 ! ! A186 A(35,66,51) 74.8779 -DE/DX = 0.0001 ! ! A187 A(36,66,51) 115.7446 -DE/DX = 0.0001 ! ! A188 A(49,69,70) 111.5041 -DE/DX = 0.0 ! ! A189 A(49,69,71) 111.3083 -DE/DX = 0.0 ! ! A190 A(49,69,72) 111.8712 -DE/DX = -0.0002 ! ! A191 A(70,69,71) 107.5564 -DE/DX = 0.0 ! ! A192 A(70,69,72) 107.2326 -DE/DX = 0.0001 ! ! A193 A(71,69,72) 107.1199 -DE/DX = 0.0001 ! ! A194 A(50,73,74) 111.8275 -DE/DX = -0.0001 ! ! A195 A(50,73,75) 111.4783 -DE/DX = -0.0001 ! ! A196 A(50,73,76) 111.3015 -DE/DX = 0.0 ! ! A197 A(74,73,75) 107.2934 -DE/DX = 0.0001 ! ! A198 A(74,73,76) 107.1139 -DE/DX = 0.0001 ! ! A199 A(75,73,76) 107.5833 -DE/DX = 0.0001 ! ! A200 L(34,28,66,16,-1) 176.456 -DE/DX = 0.0 ! ! A201 L(34,28,66,16,-2) 174.3159 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -78.6494 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 86.2473 -DE/DX = -0.0001 ! ! D3 D(15,1,2,66) 1.0615 -DE/DX = -0.0001 ! ! D4 D(49,1,2,3) 160.4683 -DE/DX = 0.0 ! ! D5 D(49,1,2,14) -34.6351 -DE/DX = 0.0 ! ! D6 D(49,1,2,66) -119.8208 -DE/DX = 0.0 ! ! D7 D(50,1,2,3) 42.6025 -DE/DX = -0.0001 ! ! D8 D(50,1,2,14) -152.5008 -DE/DX = -0.0001 ! ! D9 D(50,1,2,66) 122.3134 -DE/DX = -0.0001 ! ! D10 D(2,1,15,16) 81.313 -DE/DX = 0.0001 ! ! D11 D(2,1,15,27) -82.1818 -DE/DX = 0.0001 ! ! D12 D(2,1,15,66) -1.0619 -DE/DX = 0.0001 ! ! D13 D(49,1,15,16) -157.4953 -DE/DX = 0.0 ! ! D14 D(49,1,15,27) 39.0099 -DE/DX = 0.0 ! ! D15 D(49,1,15,66) 120.1297 -DE/DX = 0.0 ! ! D16 D(50,1,15,16) -39.9271 -DE/DX = 0.0 ! ! D17 D(50,1,15,27) 156.5781 -DE/DX = 0.0 ! ! D18 D(50,1,15,66) -122.3021 -DE/DX = 0.0 ! ! D19 D(2,1,49,65) 61.0293 -DE/DX = 0.0 ! ! D20 D(2,1,49,67) 175.1651 -DE/DX = 0.0 ! ! D21 D(2,1,49,69) -63.4901 -DE/DX = 0.0 ! ! D22 D(15,1,49,65) -53.6681 -DE/DX = 0.0 ! ! D23 D(15,1,49,67) 60.4677 -DE/DX = 0.0 ! ! D24 D(15,1,49,69) -178.1875 -DE/DX = 0.0 ! ! D25 D(50,1,49,65) -176.203 -DE/DX = 0.0001 ! ! D26 D(50,1,49,67) -62.0672 -DE/DX = 0.0001 ! ! D27 D(50,1,49,69) 59.2776 -DE/DX = 0.0 ! ! D28 D(2,1,50,64) -49.7032 -DE/DX = -0.0001 ! ! D29 D(2,1,50,68) 64.2278 -DE/DX = 0.0 ! ! D30 D(2,1,50,73) -174.3701 -DE/DX = 0.0 ! ! D31 D(15,1,50,64) 65.1564 -DE/DX = 0.0 ! ! D32 D(15,1,50,68) 179.0874 -DE/DX = 0.0 ! ! D33 D(15,1,50,73) -59.5105 -DE/DX = 0.0 ! ! D34 D(49,1,50,64) -172.5415 -DE/DX = 0.0 ! ! D35 D(49,1,50,68) -58.6105 -DE/DX = 0.0 ! ! D36 D(49,1,50,73) 62.7916 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) -15.0022 -DE/DX = 0.0 ! ! D38 D(1,2,3,8) 163.8436 -DE/DX = 0.0 ! ! D39 D(14,2,3,4) 177.4816 -DE/DX = 0.0 ! ! D40 D(14,2,3,8) -3.6726 -DE/DX = 0.0 ! ! D41 D(1,2,14,9) -164.0459 -DE/DX = 0.0 ! ! D42 D(1,2,14,13) 18.1413 -DE/DX = 0.0 ! ! D43 D(3,2,14,9) 3.5544 -DE/DX = 0.0 ! ! D44 D(3,2,14,13) -174.2585 -DE/DX = -0.0001 ! ! D45 D(1,2,66,15) -0.7942 -DE/DX = 0.0 ! ! D46 D(1,2,66,16) -25.2566 -DE/DX = 0.0001 ! ! D47 D(1,2,66,27) 22.7076 -DE/DX = 0.0001 ! ! D48 D(1,2,66,28) -126.7379 -DE/DX = 0.0 ! ! D49 D(1,2,66,32) -158.8789 -DE/DX = 0.0 ! ! D50 D(1,2,66,35) -106.6855 -DE/DX = 0.0 ! ! D51 D(1,2,66,36) -106.7942 -DE/DX = 0.0 ! ! D52 D(1,2,66,51) 110.5755 -DE/DX = 0.0 ! ! D53 D(2,3,4,5) -179.3307 -DE/DX = 0.0 ! ! D54 D(2,3,4,29) -1.4154 -DE/DX = 0.0 ! ! D55 D(8,3,4,5) 1.8908 -DE/DX = 0.0 ! ! D56 D(8,3,4,29) 179.8061 -DE/DX = 0.0 ! ! D57 D(66,3,4,5) 95.7524 -DE/DX = 0.0 ! ! D58 D(66,3,4,29) -86.3323 -DE/DX = 0.0 ! ! D59 D(2,3,8,7) 179.3296 -DE/DX = 0.0 ! ! D60 D(2,3,8,9) 2.4558 -DE/DX = 0.0 ! ! D61 D(4,3,8,7) -1.632 -DE/DX = 0.0 ! ! D62 D(4,3,8,9) -178.5058 -DE/DX = 0.0 ! ! D63 D(66,3,8,7) -113.3416 -DE/DX = 0.0 ! ! D64 D(66,3,8,9) 69.7846 -DE/DX = 0.0 ! ! D65 D(4,3,66,14) 168.9572 -DE/DX = 0.0 ! ! D66 D(4,3,66,15) 81.4374 -DE/DX = 0.0 ! ! D67 D(4,3,66,16) 51.8561 -DE/DX = 0.0 ! ! D68 D(4,3,66,27) 96.0649 -DE/DX = 0.0 ! ! D69 D(4,3,66,28) -50.9242 -DE/DX = 0.0 ! ! D70 D(4,3,66,32) -77.9919 -DE/DX = 0.0 ! ! D71 D(4,3,66,35) -41.3684 -DE/DX = 0.0 ! ! D72 D(4,3,66,36) -31.9447 -DE/DX = 0.0 ! ! D73 D(4,3,66,51) -149.4226 -DE/DX = -0.0001 ! ! D74 D(8,3,66,14) -74.1179 -DE/DX = 0.0 ! ! D75 D(8,3,66,15) -161.6377 -DE/DX = 0.0 ! ! D76 D(8,3,66,16) 168.7811 -DE/DX = 0.0 ! ! D77 D(8,3,66,27) -147.0101 -DE/DX = 0.0 ! ! D78 D(8,3,66,28) 66.0007 -DE/DX = 0.0 ! ! D79 D(8,3,66,32) 38.9331 -DE/DX = 0.0 ! ! D80 D(8,3,66,35) 75.5566 -DE/DX = 0.0 ! ! D81 D(8,3,66,36) 84.9802 -DE/DX = 0.0 ! ! D82 D(8,3,66,51) -32.4976 -DE/DX = -0.0001 ! ! D83 D(3,4,5,6) -1.0434 -DE/DX = 0.0 ! ! D84 D(3,4,5,30) 178.8885 -DE/DX = 0.0 ! ! D85 D(29,4,5,6) -178.9781 -DE/DX = 0.0 ! ! D86 D(29,4,5,30) 0.9539 -DE/DX = 0.0 ! ! D87 D(4,5,6,7) -0.1723 -DE/DX = 0.0 ! ! D88 D(4,5,6,31) -179.8857 -DE/DX = 0.0 ! ! D89 D(30,5,6,7) 179.8958 -DE/DX = 0.0 ! ! D90 D(30,5,6,31) 0.1823 -DE/DX = 0.0 ! ! D91 D(5,6,7,8) 0.4467 -DE/DX = 0.0 ! ! D92 D(5,6,7,33) 179.9249 -DE/DX = 0.0 ! ! D93 D(31,6,7,8) -179.8413 -DE/DX = 0.0 ! ! D94 D(31,6,7,33) -0.3631 -DE/DX = 0.0 ! ! D95 D(6,7,8,3) 0.4781 -DE/DX = 0.0 ! ! D96 D(6,7,8,9) 176.4964 -DE/DX = 0.0 ! ! D97 D(33,7,8,3) -179.0023 -DE/DX = 0.0 ! ! D98 D(33,7,8,9) -2.984 -DE/DX = 0.0 ! ! D99 D(3,8,9,10) 173.83 -DE/DX = 0.0001 ! ! D100 D(3,8,9,14) -0.1834 -DE/DX = 0.0 ! ! D101 D(7,8,9,10) -2.6005 -DE/DX = 0.0 ! ! D102 D(7,8,9,14) -176.6139 -DE/DX = 0.0 ! ! D103 D(8,9,10,11) -172.9094 -DE/DX = -0.0001 ! ! D104 D(8,9,10,37) 4.7394 -DE/DX = 0.0 ! ! D105 D(14,9,10,11) 0.4164 -DE/DX = 0.0 ! ! D106 D(14,9,10,37) 178.0652 -DE/DX = 0.0 ! ! D107 D(8,9,14,2) -2.1608 -DE/DX = 0.0 ! ! D108 D(8,9,14,13) 176.0147 -DE/DX = 0.0 ! ! D109 D(8,9,14,66) -65.0207 -DE/DX = 0.0 ! ! D110 D(10,9,14,2) -176.9122 -DE/DX = -0.0001 ! ! D111 D(10,9,14,13) 1.2633 -DE/DX = 0.0 ! ! D112 D(10,9,14,66) 120.2278 -DE/DX = 0.0 ! ! D113 D(9,10,11,12) -0.9572 -DE/DX = 0.0 ! ! D114 D(9,10,11,38) 178.1389 -DE/DX = 0.0 ! ! D115 D(37,10,11,12) -178.593 -DE/DX = 0.0 ! ! D116 D(37,10,11,38) 0.5031 -DE/DX = 0.0 ! ! D117 D(10,11,12,13) -0.2369 -DE/DX = 0.0 ! ! D118 D(10,11,12,39) 179.1803 -DE/DX = 0.0 ! ! D119 D(38,11,12,13) -179.3368 -DE/DX = 0.0 ! ! D120 D(38,11,12,39) 0.0804 -DE/DX = 0.0 ! ! D121 D(11,12,13,14) 1.9853 -DE/DX = 0.0 ! ! D122 D(11,12,13,40) 178.1845 -DE/DX = 0.0 ! ! D123 D(39,12,13,14) -177.4319 -DE/DX = 0.0 ! ! D124 D(39,12,13,40) -1.2327 -DE/DX = 0.0 ! ! D125 D(12,13,14,2) 175.2519 -DE/DX = 0.0001 ! ! D126 D(12,13,14,9) -2.4339 -DE/DX = 0.0 ! ! D127 D(12,13,14,66) -98.7307 -DE/DX = 0.0 ! ! D128 D(40,13,14,2) -0.9155 -DE/DX = 0.0 ! ! D129 D(40,13,14,9) -178.6012 -DE/DX = 0.0 ! ! D130 D(40,13,14,66) 85.1019 -DE/DX = 0.0 ! ! D131 D(9,14,66,3) 74.5444 -DE/DX = 0.0 ! ! D132 D(9,14,66,15) 162.4917 -DE/DX = 0.0 ! ! D133 D(9,14,66,16) 146.1008 -DE/DX = 0.0 ! ! D134 D(9,14,66,27) -168.321 -DE/DX = 0.0 ! ! D135 D(9,14,66,28) 14.277 -DE/DX = 0.0 ! ! D136 D(9,14,66,32) -3.0649 -DE/DX = 0.0 ! ! D137 D(9,14,66,35) -14.3444 -DE/DX = 0.0 ! ! D138 D(9,14,66,36) 49.0916 -DE/DX = 0.0 ! ! D139 D(9,14,66,51) -77.3147 -DE/DX = 0.0 ! ! D140 D(13,14,66,3) -168.4111 -DE/DX = 0.0 ! ! D141 D(13,14,66,15) -80.4638 -DE/DX = 0.0 ! ! D142 D(13,14,66,16) -96.8547 -DE/DX = 0.0 ! ! D143 D(13,14,66,27) -51.2765 -DE/DX = 0.0 ! ! D144 D(13,14,66,28) 131.3215 -DE/DX = 0.0 ! ! D145 D(13,14,66,32) 113.9795 -DE/DX = 0.0 ! ! D146 D(13,14,66,35) 102.7001 -DE/DX = 0.0 ! ! D147 D(13,14,66,36) 166.1361 -DE/DX = 0.0 ! ! D148 D(13,14,66,51) 39.7298 -DE/DX = -0.0001 ! ! D149 D(1,15,16,17) 16.2889 -DE/DX = 0.0 ! ! D150 D(1,15,16,21) -163.502 -DE/DX = 0.0 ! ! D151 D(27,15,16,17) -177.2018 -DE/DX = 0.0 ! ! D152 D(27,15,16,21) 3.0073 -DE/DX = 0.0 ! ! D153 D(1,15,27,22) 163.1193 -DE/DX = 0.0 ! ! D154 D(1,15,27,26) -15.9015 -DE/DX = 0.0 ! ! D155 D(16,15,27,22) -3.1427 -DE/DX = 0.0 ! ! D156 D(16,15,27,26) 177.8365 -DE/DX = 0.0 ! ! D157 D(1,15,66,2) 0.7945 -DE/DX = 0.0 ! ! D158 D(1,15,66,3) 25.1606 -DE/DX = 0.0 ! ! D159 D(1,15,66,14) -22.5417 -DE/DX = 0.0 ! ! D160 D(1,15,66,28) 126.3711 -DE/DX = 0.0 ! ! D161 D(1,15,66,32) 115.4871 -DE/DX = 0.0 ! ! D162 D(1,15,66,35) 156.0212 -DE/DX = 0.0 ! ! D163 D(1,15,66,36) 103.1731 -DE/DX = -0.0001 ! ! D164 D(1,15,66,51) -115.3108 -DE/DX = 0.0 ! ! D165 D(15,16,17,18) 178.951 -DE/DX = 0.0 ! ! D166 D(15,16,17,41) 1.3137 -DE/DX = 0.0 ! ! D167 D(21,16,17,18) -1.2705 -DE/DX = 0.0 ! ! D168 D(21,16,17,41) -178.9078 -DE/DX = 0.0 ! ! D169 D(66,16,17,18) -95.7079 -DE/DX = 0.0 ! ! D170 D(66,16,17,41) 86.6548 -DE/DX = 0.0 ! ! D171 D(15,16,21,20) -179.1357 -DE/DX = 0.0 ! ! D172 D(15,16,21,22) -1.7743 -DE/DX = 0.0 ! ! D173 D(17,16,21,20) 1.0394 -DE/DX = 0.0 ! ! D174 D(17,16,21,22) 178.4009 -DE/DX = 0.0 ! ! D175 D(66,16,21,20) 115.9964 -DE/DX = 0.0 ! ! D176 D(66,16,21,22) -66.6421 -DE/DX = 0.0 ! ! D177 D(17,16,66,2) -79.3984 -DE/DX = 0.0 ! ! D178 D(17,16,66,3) -49.5617 -DE/DX = 0.0 ! ! D179 D(17,16,66,14) -93.9467 -DE/DX = 0.0 ! ! D180 D(17,16,66,27) -168.4143 -DE/DX = 0.0 ! ! D181 D(17,16,66,28) 52.5741 -DE/DX = 0.0 ! ! D182 D(17,16,66,32) 47.4233 -DE/DX = 0.0 ! ! D183 D(17,16,66,35) 78.3806 -DE/DX = 0.0 ! ! D184 D(17,16,66,36) 31.1711 -DE/DX = -0.0001 ! ! D185 D(17,16,66,51) 150.1496 -DE/DX = 0.0 ! ! D186 D(21,16,66,2) 163.738 -DE/DX = 0.0 ! ! D187 D(21,16,66,3) -166.4254 -DE/DX = 0.0 ! ! D188 D(21,16,66,14) 149.1896 -DE/DX = 0.0 ! ! D189 D(21,16,66,27) 74.722 -DE/DX = 0.0 ! ! D190 D(21,16,66,28) -64.2896 -DE/DX = 0.0 ! ! D191 D(21,16,66,32) -69.4403 -DE/DX = 0.0 ! ! D192 D(21,16,66,35) -38.4831 -DE/DX = 0.0 ! ! D193 D(21,16,66,36) -85.6926 -DE/DX = -0.0001 ! ! D194 D(21,16,66,51) 33.2859 -DE/DX = 0.0 ! ! D195 D(16,17,18,19) 0.8361 -DE/DX = 0.0 ! ! D196 D(16,17,18,42) -178.8576 -DE/DX = 0.0 ! ! D197 D(41,17,18,19) 178.4885 -DE/DX = 0.0 ! ! D198 D(41,17,18,42) -1.2053 -DE/DX = 0.0 ! ! D199 D(17,18,19,20) -0.103 -DE/DX = 0.0 ! ! D200 D(17,18,19,43) 179.9488 -DE/DX = 0.0 ! ! D201 D(42,18,19,20) 179.5911 -DE/DX = 0.0 ! ! D202 D(42,18,19,43) -0.3572 -DE/DX = 0.0 ! ! D203 D(18,19,20,21) -0.1433 -DE/DX = 0.0 ! ! D204 D(18,19,20,44) -179.5913 -DE/DX = 0.0 ! ! D205 D(43,19,20,21) 179.8047 -DE/DX = 0.0 ! ! D206 D(43,19,20,44) 0.3567 -DE/DX = 0.0 ! ! D207 D(19,20,21,16) -0.3421 -DE/DX = 0.0 ! ! D208 D(19,20,21,22) -176.9757 -DE/DX = 0.0 ! ! D209 D(44,20,21,16) 179.108 -DE/DX = 0.0 ! ! D210 D(44,20,21,22) 2.4744 -DE/DX = 0.0 ! ! D211 D(16,21,22,23) -176.588 -DE/DX = 0.0 ! ! D212 D(16,21,22,27) -0.2244 -DE/DX = 0.0 ! ! D213 D(20,21,22,23) 0.3929 -DE/DX = 0.0 ! ! D214 D(20,21,22,27) 176.7564 -DE/DX = 0.0 ! ! D215 D(21,22,23,24) 176.6524 -DE/DX = 0.0 ! ! D216 D(21,22,23,45) -1.5724 -DE/DX = 0.0 ! ! D217 D(27,22,23,24) 0.7055 -DE/DX = 0.0 ! ! D218 D(27,22,23,45) -177.5193 -DE/DX = 0.0 ! ! D219 D(21,22,27,15) 2.1529 -DE/DX = 0.0 ! ! D220 D(21,22,27,26) -178.6608 -DE/DX = 0.0 ! ! D221 D(21,22,27,66) 68.1406 -DE/DX = 0.0 ! ! D222 D(23,22,27,15) 178.9724 -DE/DX = 0.0 ! ! D223 D(23,22,27,26) -1.8413 -DE/DX = 0.0 ! ! D224 D(23,22,27,66) -115.04 -DE/DX = 0.0 ! ! D225 D(22,23,24,25) 0.2663 -DE/DX = 0.0 ! ! D226 D(22,23,24,46) -178.4571 -DE/DX = 0.0 ! ! D227 D(45,23,24,25) 178.481 -DE/DX = 0.0 ! ! D228 D(45,23,24,46) -0.2423 -DE/DX = 0.0 ! ! D229 D(23,24,25,26) -0.0475 -DE/DX = 0.0 ! ! D230 D(23,24,25,47) -178.7227 -DE/DX = 0.0 ! ! D231 D(46,24,25,26) 178.6823 -DE/DX = 0.0 ! ! D232 D(46,24,25,47) 0.0071 -DE/DX = 0.0 ! ! D233 D(24,25,26,27) -1.1574 -DE/DX = 0.0 ! ! D234 D(24,25,26,48) -177.6757 -DE/DX = 0.0 ! ! D235 D(47,25,26,27) 177.5186 -DE/DX = 0.0 ! ! D236 D(47,25,26,48) 1.0003 -DE/DX = 0.0 ! ! D237 D(25,26,27,15) -178.9927 -DE/DX = 0.0 ! ! D238 D(25,26,27,22) 2.0429 -DE/DX = 0.0 ! ! D239 D(25,26,27,66) 95.591 -DE/DX = 0.0 ! ! D240 D(48,26,27,15) -2.5042 -DE/DX = 0.0 ! ! D241 D(48,26,27,22) 178.5314 -DE/DX = 0.0 ! ! D242 D(48,26,27,66) -87.9205 -DE/DX = 0.0 ! ! D243 D(22,27,66,2) -160.7684 -DE/DX = 0.0 ! ! D244 D(22,27,66,3) -144.6617 -DE/DX = 0.0 ! ! D245 D(22,27,66,14) 170.4759 -DE/DX = 0.0 ! ! D246 D(22,27,66,16) -74.3484 -DE/DX = 0.0 ! ! D247 D(22,27,66,28) -12.1184 -DE/DX = 0.0 ! ! D248 D(22,27,66,32) 22.2095 -DE/DX = 0.0 ! ! D249 D(22,27,66,35) 1.0965 -DE/DX = 0.0 ! ! D250 D(22,27,66,36) -49.1005 -DE/DX = 0.0 ! ! D251 D(22,27,66,51) 75.4043 -DE/DX = 0.0 ! ! D252 D(26,27,66,2) 82.7033 -DE/DX = 0.0 ! ! D253 D(26,27,66,3) 98.81 -DE/DX = 0.0 ! ! D254 D(26,27,66,14) 53.9476 -DE/DX = 0.0 ! ! D255 D(26,27,66,16) 169.1233 -DE/DX = 0.0001 ! ! D256 D(26,27,66,28) -128.6467 -DE/DX = 0.0 ! ! D257 D(26,27,66,32) -94.3188 -DE/DX = 0.0001 ! ! D258 D(26,27,66,35) -115.4318 -DE/DX = 0.0 ! ! D259 D(26,27,66,36) -165.6289 -DE/DX = 0.0 ! ! D260 D(26,27,66,51) -41.124 -DE/DX = 0.0001 ! ! D261 D(1,49,69,70) 61.715 -DE/DX = -0.0001 ! ! D262 D(1,49,69,71) -178.1738 -DE/DX = 0.0 ! ! D263 D(1,49,69,72) -58.3688 -DE/DX = -0.0001 ! ! D264 D(65,49,69,70) -64.461 -DE/DX = 0.0 ! ! D265 D(65,49,69,71) 55.6502 -DE/DX = 0.0001 ! ! D266 D(65,49,69,72) 175.4552 -DE/DX = 0.0 ! ! D267 D(67,49,69,70) -178.7086 -DE/DX = -0.0001 ! ! D268 D(67,49,69,71) -58.5975 -DE/DX = 0.0 ! ! D269 D(67,49,69,72) 61.2076 -DE/DX = -0.0001 ! ! D270 D(1,50,73,74) -58.2194 -DE/DX = 0.0 ! ! D271 D(1,50,73,75) 61.8942 -DE/DX = -0.0001 ! ! D272 D(1,50,73,76) -177.9825 -DE/DX = 0.0 ! ! D273 D(64,50,73,74) 175.5536 -DE/DX = 0.0001 ! ! D274 D(64,50,73,75) -64.3328 -DE/DX = 0.0 ! ! D275 D(64,50,73,76) 55.7905 -DE/DX = 0.0 ! ! D276 D(68,50,73,74) 61.3172 -DE/DX = 0.0 ! ! D277 D(68,50,73,75) -178.5692 -DE/DX = -0.0001 ! ! D278 D(68,50,73,76) -58.4459 -DE/DX = 0.0 ! ! D279 D(53,51,52,54) -6.3805 -DE/DX = 0.0 ! ! D280 D(53,51,52,55) 114.2752 -DE/DX = -0.0001 ! ! D281 D(53,51,52,56) -128.3201 -DE/DX = 0.0 ! ! D282 D(66,51,52,54) 170.3258 -DE/DX = 0.0 ! ! D283 D(66,51,52,55) -69.0185 -DE/DX = -0.0001 ! ! D284 D(66,51,52,56) 48.3862 -DE/DX = 0.0 ! ! D285 D(52,51,53,57) -18.0583 -DE/DX = 0.0 ! ! D286 D(52,51,53,58) 101.4743 -DE/DX = 0.0001 ! ! D287 D(52,51,53,59) -139.8733 -DE/DX = 0.0 ! ! D288 D(66,51,53,57) 165.5209 -DE/DX = 0.0 ! ! D289 D(66,51,53,58) -74.9464 -DE/DX = 0.0 ! ! D290 D(66,51,53,59) 43.7059 -DE/DX = 0.0 ! ! D291 D(52,51,66,2) 169.1553 -DE/DX = 0.0 ! ! D292 D(52,51,66,3) 131.9977 -DE/DX = 0.0001 ! ! D293 D(52,51,66,14) 161.4422 -DE/DX = 0.0 ! ! D294 D(52,51,66,15) -111.676 -DE/DX = 0.0 ! ! D295 D(52,51,66,16) -76.4763 -DE/DX = 0.0 ! ! D296 D(52,51,66,27) -105.8223 -DE/DX = 0.0 ! ! D297 D(52,51,66,28) 27.7845 -DE/DX = 0.0 ! ! D298 D(52,51,66,32) 51.8864 -DE/DX = 0.0 ! ! D299 D(52,51,66,35) 3.0248 -DE/DX = 0.0 ! ! D300 D(52,51,66,36) 28.5271 -DE/DX = 0.0001 ! ! D301 D(53,51,66,2) -14.7999 -DE/DX = 0.0001 ! ! D302 D(53,51,66,3) -51.9575 -DE/DX = 0.0001 ! ! D303 D(53,51,66,14) -22.513 -DE/DX = 0.0 ! ! D304 D(53,51,66,15) 64.3688 -DE/DX = 0.0 ! ! D305 D(53,51,66,16) 99.5685 -DE/DX = 0.0 ! ! D306 D(53,51,66,27) 70.2225 -DE/DX = 0.0 ! ! D307 D(53,51,66,28) -156.1706 -DE/DX = 0.0 ! ! D308 D(53,51,66,32) -132.0688 -DE/DX = 0.0 ! ! D309 D(53,51,66,35) 179.0696 -DE/DX = 0.0 ! ! D310 D(53,51,66,36) -155.4281 -DE/DX = 0.0001 ! ! D311 D(51,52,54,57) 27.875 -DE/DX = 0.0 ! ! D312 D(51,52,54,60) -89.8254 -DE/DX = 0.0001 ! ! D313 D(51,52,54,61) 149.5985 -DE/DX = 0.0001 ! ! D314 D(55,52,54,57) -88.9405 -DE/DX = 0.0 ! ! D315 D(55,52,54,60) 153.3591 -DE/DX = 0.0 ! ! D316 D(55,52,54,61) 32.783 -DE/DX = 0.0 ! ! D317 D(56,52,54,57) 146.0462 -DE/DX = -0.0001 ! ! D318 D(56,52,54,60) 28.3458 -DE/DX = 0.0 ! ! D319 D(56,52,54,61) -92.2303 -DE/DX = 0.0 ! ! D320 D(51,53,57,54) 34.7701 -DE/DX = 0.0 ! ! D321 D(51,53,57,62) 156.1717 -DE/DX = 0.0 ! ! D322 D(51,53,57,63) -83.0026 -DE/DX = 0.0 ! ! D323 D(58,53,57,54) -81.9118 -DE/DX = -0.0001 ! ! D324 D(58,53,57,62) 39.4899 -DE/DX = -0.0001 ! ! D325 D(58,53,57,63) 160.3155 -DE/DX = -0.0001 ! ! D326 D(59,53,57,54) 152.2161 -DE/DX = 0.0 ! ! D327 D(59,53,57,62) -86.3822 -DE/DX = 0.0 ! ! D328 D(59,53,57,63) 34.4434 -DE/DX = 0.0 ! ! D329 D(52,54,57,53) -38.1389 -DE/DX = 0.0 ! ! D330 D(52,54,57,62) -158.7173 -DE/DX = 0.0 ! ! D331 D(52,54,57,63) 79.4572 -DE/DX = 0.0 ! ! D332 D(60,54,57,53) 79.6524 -DE/DX = -0.0001 ! ! D333 D(60,54,57,62) -40.926 -DE/DX = -0.0001 ! ! D334 D(60,54,57,63) -162.7515 -DE/DX = -0.0001 ! ! D335 D(61,54,57,53) -158.8548 -DE/DX = 0.0 ! ! D336 D(61,54,57,62) 80.5669 -DE/DX = 0.0 ! ! D337 D(61,54,57,63) -41.2586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 59 0.584 Angstoms. Leave Link 103 at Sat Jul 5 17:34:43 2008, MaxMem= 6291456 cpu: 6.0 (Enter /usr/local/bin/g03/l202.exe) Stoichiometry C34H38BNdOSi Framework group C1[X(C34H38BNdOSi)] Deg. of freedom 222 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -2.213199 -0.372206 1.513030 2 6 0 -1.326918 -1.622029 0.401435 3 6 0 -1.547790 -1.847272 -1.021451 4 6 0 -2.596546 -1.459087 -1.902391 5 6 0 -2.556573 -1.829224 -3.234473 6 6 0 -1.478067 -2.576000 -3.764659 7 6 0 -0.427061 -2.952218 -2.950392 8 6 0 -0.444092 -2.593321 -1.585062 9 6 0 0.462813 -2.899254 -0.506694 10 6 0 1.629081 -3.694441 -0.466871 11 6 0 2.243870 -3.943608 0.748320 12 6 0 1.715699 -3.386302 1.939660 13 6 0 0.588495 -2.583366 1.926274 14 6 0 -0.097001 -2.331573 0.703244 15 6 0 -1.333522 1.242475 1.066089 16 6 0 -1.613152 2.079752 -0.091787 17 6 0 -2.720598 2.135392 -0.984315 18 6 0 -2.737267 3.062331 -2.009844 19 6 0 -1.662608 3.961350 -2.214481 20 6 0 -0.561975 3.930977 -1.380631 21 6 0 -0.520259 2.997711 -0.321358 22 6 0 0.450269 2.777934 0.720974 23 6 0 1.666062 3.431016 1.019545 24 6 0 2.385688 3.056352 2.141006 25 6 0 1.905504 2.019687 2.979082 26 6 0 0.719115 1.358605 2.708658 27 6 0 -0.066768 1.728747 1.579538 28 5 0 0.958662 0.730926 -3.245929 29 1 0 -3.447201 -0.901728 -1.529606 30 1 0 -3.374171 -1.540253 -3.889595 31 1 0 -1.477949 -2.848175 -4.815975 32 1 0 1.526174 -0.321231 -2.925043 33 1 0 0.403661 -3.527147 -3.352245 34 1 0 1.104728 0.991467 -4.409552 35 1 0 1.377446 1.633128 -2.513075 36 1 0 -0.249820 0.587316 -2.981486 37 1 0 2.015622 -4.137352 -1.381865 38 1 0 3.124239 -4.578818 0.794626 39 1 0 2.202157 -3.602275 2.887874 40 1 0 0.197014 -2.199511 2.860824 41 1 0 -3.570658 1.479125 -0.841463 42 1 0 -3.597759 3.106028 -2.672451 43 1 0 -1.708488 4.676275 -3.030755 44 1 0 0.262529 4.623902 -1.530069 45 1 0 2.016042 4.242580 0.385237 46 1 0 3.309793 3.569038 2.394165 47 1 0 2.471266 1.750646 3.868088 48 1 0 0.365837 0.596895 3.394163 49 6 0 -2.065597 -0.793967 3.371944 50 6 0 -4.093979 -0.302899 1.194867 51 8 0 2.886384 0.173978 -0.279022 52 6 0 3.807319 0.990079 -1.080809 53 6 0 3.622095 -0.498907 0.790026 54 6 0 5.149889 0.921083 -0.354511 55 1 0 3.840530 0.552137 -2.081587 56 1 0 3.395031 1.997909 -1.146693 57 6 0 5.081831 -0.439234 0.355203 58 1 0 3.446901 0.054440 1.717555 59 1 0 3.224652 -1.509640 0.877913 60 1 0 5.230229 1.730237 0.379938 61 1 0 5.991231 1.004029 -1.048707 62 1 0 5.766500 -0.516835 1.205080 63 1 0 5.307265 -1.252945 -0.343631 64 1 0 -4.325977 -0.196716 0.130347 65 1 0 -1.024487 -0.800317 3.710575 66 60 0 0.400290 0.154067 -0.727212 67 1 0 -2.535054 0.035855 3.919204 68 1 0 -4.492588 -1.289056 1.471394 69 6 0 -2.730187 -2.124807 3.775635 70 1 0 -2.268091 -2.976485 3.262963 71 1 0 -2.644380 -2.302039 4.855225 72 1 0 -3.798170 -2.138713 3.530316 73 6 0 -4.831623 0.796984 1.981588 74 1 0 -4.693959 0.686290 3.063446 75 1 0 -4.472386 1.795732 1.707918 76 1 0 -5.911604 0.768816 1.788922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1096507 0.0993752 0.0879586 Leave Link 202 at Sat Jul 5 17:34:43 2008, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/bin/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.10862 -19.19625 -10.24778 -10.24566 -10.20426 Alpha occ. eigenvalues -- -10.20393 -10.19288 -10.19272 -10.18931 -10.18920 Alpha occ. eigenvalues -- -10.18912 -10.18839 -10.18649 -10.18625 -10.18613 Alpha occ. eigenvalues -- -10.18560 -10.18532 -10.18411 -10.18265 -10.18227 Alpha occ. eigenvalues -- -10.18203 -10.18171 -10.18020 -10.18008 -10.17739 Alpha occ. eigenvalues -- -10.17713 -10.17660 -10.17656 -10.17259 -10.17229 Alpha occ. eigenvalues -- -10.16645 -10.16415 -10.15962 -10.15686 -10.15592 Alpha occ. eigenvalues -- -10.15565 -6.65908 -5.26078 -3.61932 -3.61921 Alpha occ. eigenvalues -- -3.61907 -1.65743 -1.06593 -0.93000 -0.92177 Alpha occ. eigenvalues -- -0.91661 -0.87742 -0.86960 -0.83561 -0.83538 Alpha occ. eigenvalues -- -0.80995 -0.79299 -0.79086 -0.76379 -0.76285 Alpha occ. eigenvalues -- -0.75887 -0.75061 -0.74131 -0.73755 -0.73512 Alpha occ. eigenvalues -- -0.70614 -0.70570 -0.67533 -0.66743 -0.63163 Alpha occ. eigenvalues -- -0.62535 -0.62097 -0.61912 -0.61298 -0.60669 Alpha occ. eigenvalues -- -0.58236 -0.58099 -0.56881 -0.56734 -0.56564 Alpha occ. eigenvalues -- -0.55787 -0.52723 -0.52418 -0.51582 -0.50288 Alpha occ. eigenvalues -- -0.49448 -0.48895 -0.48749 -0.48526 -0.46772 Alpha occ. eigenvalues -- -0.46104 -0.45670 -0.45335 -0.45247 -0.44522 Alpha occ. eigenvalues -- -0.44292 -0.43479 -0.43012 -0.42857 -0.42750 Alpha occ. eigenvalues -- -0.41799 -0.41564 -0.41485 -0.41336 -0.41164 Alpha occ. eigenvalues -- -0.40556 -0.40466 -0.40416 -0.39876 -0.39326 Alpha occ. eigenvalues -- -0.38914 -0.37891 -0.37053 -0.36889 -0.36762 Alpha occ. eigenvalues -- -0.36292 -0.36026 -0.35622 -0.35330 -0.35073 Alpha occ. eigenvalues -- -0.34874 -0.34657 -0.34594 -0.34011 -0.33906 Alpha occ. eigenvalues -- -0.33313 -0.32892 -0.32584 -0.31355 -0.31025 Alpha occ. eigenvalues -- -0.30229 -0.29835 -0.29166 -0.29162 -0.28846 Alpha occ. eigenvalues -- -0.28603 -0.27760 -0.27467 -0.27281 -0.25567 Alpha occ. eigenvalues -- -0.24908 -0.21793 -0.21392 -0.18864 -0.16741 Alpha virt. eigenvalues -- -0.05044 -0.02612 -0.01981 -0.01905 -0.00804 Alpha virt. eigenvalues -- 0.01483 0.01716 0.02242 0.02467 0.02918 Alpha virt. eigenvalues -- 0.04668 0.04743 0.04926 0.05540 0.05711 Alpha virt. eigenvalues -- 0.06526 0.06648 0.07504 0.08467 0.09111 Alpha virt. eigenvalues -- 0.09896 0.10100 0.10388 0.10716 0.11089 Alpha virt. eigenvalues -- 0.11479 0.12025 0.12245 0.12357 0.12659 Alpha virt. eigenvalues -- 0.13037 0.13128 0.13269 0.14008 0.14890 Alpha virt. eigenvalues -- 0.14933 0.15107 0.15521 0.15704 0.16104 Alpha virt. eigenvalues -- 0.16164 0.16473 0.16878 0.16979 0.17102 Alpha virt. eigenvalues -- 0.17400 0.17841 0.18144 0.18384 0.18531 Alpha virt. eigenvalues -- 0.18930 0.19084 0.19287 0.19351 0.19971 Alpha virt. eigenvalues -- 0.20080 0.20573 0.21000 0.21399 0.21601 Alpha virt. eigenvalues -- 0.22067 0.22652 0.22994 0.23474 0.23885 Alpha virt. eigenvalues -- 0.24196 0.24412 0.24879 0.25239 0.25467 Alpha virt. eigenvalues -- 0.25775 0.26047 0.26462 0.26721 0.26869 Alpha virt. eigenvalues -- 0.27215 0.27861 0.28151 0.28737 0.28960 Alpha virt. eigenvalues -- 0.29058 0.30054 0.30491 0.30962 0.31522 Alpha virt. eigenvalues -- 0.31587 0.31868 0.32442 0.32672 0.33303 Alpha virt. eigenvalues -- 0.34488 0.35709 0.37934 0.38008 0.38311 Alpha virt. eigenvalues -- 0.39008 0.39869 0.40133 0.41210 0.41532 Alpha virt. eigenvalues -- 0.41909 0.43363 0.44378 0.45631 0.47811 Alpha virt. eigenvalues -- 0.48366 0.49417 0.50256 0.50326 0.50725 Alpha virt. eigenvalues -- 0.51277 0.52101 0.52915 0.53516 0.53972 Alpha virt. eigenvalues -- 0.54149 0.54288 0.54804 0.55388 0.55456 Alpha virt. eigenvalues -- 0.55635 0.56018 0.56443 0.56749 0.57237 Alpha virt. eigenvalues -- 0.57599 0.57894 0.58540 0.58754 0.58930 Alpha virt. eigenvalues -- 0.59592 0.59921 0.60160 0.60326 0.60552 Alpha virt. eigenvalues -- 0.60911 0.61095 0.61520 0.61726 0.61899 Alpha virt. eigenvalues -- 0.62392 0.62832 0.62996 0.63076 0.63766 Alpha virt. eigenvalues -- 0.63863 0.64087 0.64605 0.64804 0.65448 Alpha virt. eigenvalues -- 0.66066 0.66350 0.67034 0.67458 0.68048 Alpha virt. eigenvalues -- 0.68768 0.69098 0.69661 0.69821 0.70502 Alpha virt. eigenvalues -- 0.71462 0.71680 0.71864 0.72753 0.72872 Alpha virt. eigenvalues -- 0.73869 0.74263 0.75089 0.75725 0.76314 Alpha virt. eigenvalues -- 0.77027 0.77599 0.77919 0.78206 0.79593 Alpha virt. eigenvalues -- 0.79827 0.80326 0.80559 0.81032 0.81408 Alpha virt. eigenvalues -- 0.81732 0.82562 0.82769 0.83348 0.83638 Alpha virt. eigenvalues -- 0.83840 0.83927 0.84268 0.84634 0.84973 Alpha virt. eigenvalues -- 0.85197 0.85586 0.85826 0.86180 0.86514 Alpha virt. eigenvalues -- 0.86828 0.87126 0.87249 0.87463 0.87537 Alpha virt. eigenvalues -- 0.88163 0.88436 0.88826 0.88970 0.89269 Alpha virt. eigenvalues -- 0.89481 0.90006 0.90565 0.90732 0.90994 Alpha virt. eigenvalues -- 0.91605 0.91701 0.92461 0.92787 0.93273 Alpha virt. eigenvalues -- 0.93638 0.94156 0.94881 0.95368 0.95416 Alpha virt. eigenvalues -- 0.95765 0.96472 0.96571 0.97364 0.97609 Alpha virt. eigenvalues -- 0.98124 0.98594 0.99767 0.99952 1.00510 Alpha virt. eigenvalues -- 1.01106 1.01266 1.02135 1.02414 1.02788 Alpha virt. eigenvalues -- 1.03402 1.03751 1.04749 1.05255 1.06024 Alpha virt. eigenvalues -- 1.06398 1.06819 1.07261 1.08234 1.08479 Alpha virt. eigenvalues -- 1.09715 1.10281 1.11549 1.12362 1.13147 Alpha virt. eigenvalues -- 1.13981 1.14501 1.15095 1.15944 1.16291 Alpha virt. eigenvalues -- 1.17321 1.17394 1.17557 1.18464 1.19298 Alpha virt. eigenvalues -- 1.19833 1.20095 1.20569 1.20860 1.21798 Alpha virt. eigenvalues -- 1.22001 1.22382 1.23794 1.23940 1.25483 Alpha virt. eigenvalues -- 1.26625 1.27048 1.27771 1.28477 1.28699 Alpha virt. eigenvalues -- 1.29566 1.29836 1.30687 1.31733 1.32026 Alpha virt. eigenvalues -- 1.33141 1.34740 1.34866 1.35526 1.36914 Alpha virt. eigenvalues -- 1.38486 1.39633 1.40212 1.41802 1.42626 Alpha virt. eigenvalues -- 1.42931 1.43125 1.43970 1.44246 1.44739 Alpha virt. eigenvalues -- 1.44888 1.46289 1.46350 1.47285 1.47757 Alpha virt. eigenvalues -- 1.48218 1.48667 1.48948 1.49560 1.49634 Alpha virt. eigenvalues -- 1.49943 1.50006 1.50712 1.51074 1.51531 Alpha virt. eigenvalues -- 1.51851 1.52929 1.53292 1.53767 1.54317 Alpha virt. eigenvalues -- 1.54859 1.55593 1.56835 1.57368 1.59424 Alpha virt. eigenvalues -- 1.59644 1.60437 1.62456 1.63520 1.64732 Alpha virt. eigenvalues -- 1.65684 1.67031 1.68332 1.68562 1.68956 Alpha virt. eigenvalues -- 1.72272 1.72688 1.73527 1.77510 1.77669 Alpha virt. eigenvalues -- 1.78406 1.79025 1.80417 1.80848 1.81245 Alpha virt. eigenvalues -- 1.81924 1.82654 1.82788 1.83555 1.86126 Alpha virt. eigenvalues -- 1.86378 1.86584 1.87560 1.87723 1.88286 Alpha virt. eigenvalues -- 1.88863 1.89069 1.90920 1.91548 1.91969 Alpha virt. eigenvalues -- 1.93078 1.93283 1.93732 1.94562 1.94686 Alpha virt. eigenvalues -- 1.95658 1.95698 1.96148 1.96698 1.97401 Alpha virt. eigenvalues -- 1.98570 1.98872 1.99460 1.99500 1.99943 Alpha virt. eigenvalues -- 1.99976 2.00592 2.01283 2.01541 2.01952 Alpha virt. eigenvalues -- 2.02043 2.02218 2.02982 2.03574 2.03948 Alpha virt. eigenvalues -- 2.04267 2.05224 2.06777 2.08194 2.08710 Alpha virt. eigenvalues -- 2.08956 2.10135 2.11108 2.11893 2.12927 Alpha virt. eigenvalues -- 2.13169 2.14528 2.15635 2.16641 2.18530 Alpha virt. eigenvalues -- 2.19563 2.20083 2.20909 2.21546 2.21719 Alpha virt. eigenvalues -- 2.22422 2.22783 2.23023 2.25137 2.25333 Alpha virt. eigenvalues -- 2.25688 2.26066 2.27535 2.28048 2.28653 Alpha virt. eigenvalues -- 2.28799 2.29098 2.29538 2.29825 2.30136 Alpha virt. eigenvalues -- 2.31396 2.31745 2.32526 2.33300 2.34114 Alpha virt. eigenvalues -- 2.35317 2.35482 2.35671 2.36325 2.36695 Alpha virt. eigenvalues -- 2.37150 2.39374 2.40135 2.42437 2.42839 Alpha virt. eigenvalues -- 2.43385 2.45372 2.47521 2.48537 2.49511 Alpha virt. eigenvalues -- 2.49932 2.51416 2.53248 2.53851 2.53934 Alpha virt. eigenvalues -- 2.56090 2.56396 2.62728 2.63122 2.63628 Alpha virt. eigenvalues -- 2.63912 2.65014 2.66111 2.66506 2.67252 Alpha virt. eigenvalues -- 2.67588 2.68069 2.68251 2.68416 2.68759 Alpha virt. eigenvalues -- 2.69708 2.70125 2.70448 2.71382 2.71909 Alpha virt. eigenvalues -- 2.72267 2.73325 2.75073 2.75610 2.78094 Alpha virt. eigenvalues -- 2.83633 2.83955 2.85105 2.85759 2.86991 Alpha virt. eigenvalues -- 2.90517 2.91961 2.92331 2.95181 2.98411 Alpha virt. eigenvalues -- 2.98864 3.02267 3.04598 3.12539 3.13997 Alpha virt. eigenvalues -- 3.30450 3.30821 3.33663 3.34550 3.48180 Alpha virt. eigenvalues -- 3.48932 3.69208 4.18157 4.29469 21.48918 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Si 0.715312 2 C -0.307511 3 C -0.012055 4 C -0.159128 5 C -0.123079 6 C -0.139501 7 C -0.144719 8 C 0.023460 9 C 0.015899 10 C -0.161782 11 C -0.166964 12 C -0.149378 13 C -0.170836 14 C 0.020620 15 C -0.303948 16 C 0.003390 17 C -0.161179 18 C -0.127677 19 C -0.140581 20 C -0.147102 21 C 0.031230 22 C 0.010504 23 C -0.168457 24 C -0.157462 25 C -0.143270 26 C -0.172455 27 C 0.001696 28 B -0.224795 29 H 0.129576 30 H 0.127909 31 H 0.127719 32 H -0.009573 33 H 0.130555 34 H -0.066839 35 H -0.018659 36 H 0.009592 37 H 0.134326 38 H 0.123160 39 H 0.123729 40 H 0.133957 41 H 0.127796 42 H 0.126734 43 H 0.126921 44 H 0.128836 45 H 0.131702 46 H 0.120907 47 H 0.123069 48 H 0.136498 49 C -0.488045 50 C -0.486660 51 O -0.577293 52 C -0.020009 53 C -0.042571 54 C -0.317305 55 H 0.203786 56 H 0.193053 57 C -0.307930 58 H 0.178579 59 H 0.207832 60 H 0.161913 61 H 0.163653 62 H 0.159107 63 H 0.165901 64 H 0.156684 65 H 0.153731 66 Nd 0.681921 67 H 0.157291 68 H 0.156115 69 C -0.457131 70 H 0.163418 71 H 0.139025 72 H 0.150655 73 C -0.457101 74 H 0.147712 75 H 0.165658 76 H 0.139867 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 0.715312 2 C -0.307511 3 C -0.012055 4 C -0.029552 5 C 0.004830 6 C -0.011782 7 C -0.014164 8 C 0.023460 9 C 0.015899 10 C -0.027456 11 C -0.043804 12 C -0.025648 13 C -0.036879 14 C 0.020620 15 C -0.303948 16 C 0.003390 17 C -0.033383 18 C -0.000944 19 C -0.013660 20 C -0.018266 21 C 0.031230 22 C 0.010504 23 C -0.036755 24 C -0.036555 25 C -0.020201 26 C -0.035957 27 C 0.001696 28 B -0.310274 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 C -0.177023 50 C -0.173862 51 O -0.577293 52 C 0.376829 53 C 0.343841 54 C 0.008261 55 H 0.000000 56 H 0.000000 57 C 0.017078 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 Nd 0.681921 67 H 0.000000 68 H 0.000000 69 C -0.004034 70 H 0.000000 71 H 0.000000 72 H 0.000000 73 C -0.003864 74 H 0.000000 75 H 0.000000 76 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 15770.1940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7502 Y= -0.3998 Z= 2.8807 Tot= 5.5698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -223.8545 YY= -258.6105 ZZ= -262.1567 XY= -0.7554 XZ= 9.0809 YZ= -0.6081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.3528 YY= -10.4032 ZZ= -13.9495 XY= -0.7554 XZ= 9.0809 YZ= -0.6081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 148.2710 YYY= 35.9622 ZZZ= 32.2368 XYY= 69.4773 XXY= 11.9138 XXZ= -17.5662 XZZ= -2.3016 YZZ= -33.7868 YYZ= -46.9200 XYZ= 12.6551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8198.5555 YYYY= -7490.4529 ZZZZ= -5981.4026 XXXY= 31.2502 XXXZ= 60.7978 YYYX= -29.7706 YYYZ= -86.5506 ZZZX= 178.6050 ZZZY= 85.9728 XXYY= -2658.2398 XXZZ= -2350.9108 YYZZ= -2163.1022 XXYZ= -35.8936 YYXZ= 29.2427 ZZXY= -32.8890 N-N= 4.733290675759D+03 E-N=-1.351049506066D+04 KE= 1.707722528305D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Jul 5 17:34:46 2008, MaxMem= 6291456 cpu: 2.7 (Enter /usr/local/bin/g03/l9999.exe) Test job not archived. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\Gen\C34H38B1Nd1O1Si1\GUILLAUME\05-Jul -2008\0\\#P B3LYP/GEN PSEUDO=READ OPT FREQ IOP(4/5=2,4/11=1) GFINPUT\\ EtSiFlu2NdBH4THF\\0,1\Si,-0.0928088938,-2.0883438163,-1.7193759719\C,- 0.0648715418,-2.1257259099,0.1729816075\C,1.1090703918,-2.1323056017,1 .0366602029\C,2.4861690575,-2.3872067576,0.781206885\C,3.4044515096,-2 .3370834919,1.8143033902\C,3.0167331514,-2.0141613993,3.1361744256\C,1 .6943321224,-1.735200534,3.4236095123\C,0.7341320666,-1.7846385755,2.3 897838935\C,-0.697055737,-1.6104835833,2.407708776\C,-1.5949995419,-1. 3826322903,3.4734810328\C,-2.958171584,-1.3965297266,3.2320128851\C,-3 .44537584,-1.6178841159,1.9195797623\C,-2.58724896,-1.8193167803,0.852 5654462\C,-1.1786323584,-1.8500464092,1.0622369012\C,0.2493313144,-0.2 625597447,-2.0802566366\C,1.555961769,0.3797110645,-2.090658656\C,2.87 73951933,-0.1458640975,-2.1516859251\C,3.9627773376,0.7102131515,-2.16 84006896\C,3.7999170773,2.1155207493,-2.1084800367\C,2.5356993059,2.66 66175896,-2.0332048297\C,1.4082904631,1.8159988286,-2.0196732465\C,-0. 0041428475,2.1015153225,-2.0057621793\C,-0.711228189,3.3237416559,-2.0 084823836\C,-2.0942944317,3.3130837576,-2.0625494423\C,-2.7935214623,2 .0816052691,-2.1090691894\C,-2.1269189688,0.867815734,-2.1030622941\C, -0.7030532688,0.831826165,-2.0740649176\B,2.243529216,1.8533551823,1.8 764296606\H,2.8184700544,-2.6544737087,-0.2144724169\H,4.4491560772,-2 .5520856509,1.6056857558\H,3.7643901099,-1.9820105459,3.9231431421\H,1 .3759013656,1.4338478406,2.6531578611\H,1.3906400174,-1.4876583028,4.4 378206171\H,3.1550080034,2.3822092733,2.4532807726\H,1.7014759388,2.61 56536965,1.0692729315\H,2.6520204059,0.8739667514,1.2245740827\H,-1.21 47257436,-1.2360685068,4.4818011485\H,-3.6589411853,-1.2524887495,4.04 98510557\H,-4.5189985724,-1.6392504061,1.7484873457\H,-2.9973947004,-2 .0148004368,-0.131076391\H,3.0371370613,-1.2149678434,-2.2237624406\H, 4.9653759637,0.2956132028,-2.2340387386\H,4.6749407494,2.7586785913,-2 .1228699647\H,2.4057221766,3.7454260994,-1.9936865113\H,-0.1668396254, 4.2655424388,-1.9974061937\H,-2.6476217412,4.2479410984,-2.0904272072\ H,-3.8792109967,2.089564408,-2.1724326928\H,-2.6952748262,-0.052126971 8,-2.1778980806\C,-1.7580321468,-2.67777388,-2.4507005201\C,1.20207644 46,-3.2525336085,-2.5012311903\O,-1.3021519923,2.1459259181,1.46244157 58\C,-0.935717252,3.5150704377,1.8473748052\C,-2.7395179692,1.94821777 03,1.6407655562\C,-2.2583629941,4.2265764268,2.1286790632\H,-0.2940644 963,3.4427966224,2.7291411221\H,-0.3661077115,3.9550866197,1.027635383 4\C,-3.1752765786,3.0759059251,2.5691484733\H,-3.2126430012,2.02029737 29,0.6568173152\H,-2.8862131705,0.9503144594,2.0529981112\H,-2.6443893 041,4.6929126179,1.2153799656\H,-2.1464996555,5.0046394517,2.889435142 2\H,-4.2392625011,3.3073396883,2.4621150324\H,-2.985145233,2.806964423 2,3.6145360018\H,2.1966318025,-3.1102792148,-2.0665768835\H,-2.5933269 403,-2.0453429872,-2.1329964472\Nd,0.3987674115,0.5347085135,0.5175694 124\H,-1.6913359834,-2.5315021213,-3.5381952106\H,0.9147924639,-4.2739 975048,-2.2149757305\C,-2.1007349917,-4.1489472098,-2.1441308562\H,-2. 1969857971,-4.3228883577,-1.0660766085\H,-3.0481827694,-4.4437294128,- 2.6128892935\H,-1.3300896961,-4.833659123,-2.5159340035\C,1.3050793807 ,-3.1502262225,-4.0347606008\H,0.346959122,-3.3635337362,-4.5227435567 \H,1.6152256751,-2.1473407532,-4.3501549098\H,2.036696814,-3.864270413 6,-4.4336957006\\Version=IA32L-G03RevC.02\State=1-A\HF=-1741.6947384\R MSD=5.331e-09\RMSF=9.134e-05\Dipole=-1.9551944,0.9215408,0.3604723\PG= C01 [X(C34H38B1Nd1O1Si1)]\\@ __________________________________________________________________________________ Gaussian input file for: [Bis(9-fluorenyl)-1,1’-silacyclobutanediyl)](borohydrido)neodymium(tetrahydrofurane)(3c): %Chk=GCG242.chk #p b3lyp/gen pseudo=read opt iop(4/5=2,4/11=1) gfinput cbutSiFlu2NdBH4THF 0 1 Si C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 C 5 B5 4 A4 3 D3 C 6 B6 5 A5 4 D4 C 7 B7 6 A6 5 D5 C 8 B8 7 A7 6 D6 C 9 B9 8 A8 7 D7 C 10 B10 9 A9 8 D8 C 11 B11 10 A10 9 D9 C 12 B12 11 A11 10 D10 C 13 B13 12 A12 11 D11 C 1 B14 2 A13 14 D12 C 15 B15 1 A14 2 D13 C 16 B16 15 A15 1 D14 C 17 B17 16 A16 15 D15 C 18 B18 17 A17 16 D16 C 19 B19 18 A18 17 D17 C 20 B20 19 A19 18 D18 C 21 B21 20 A20 19 D19 C 22 B22 21 A21 20 D20 C 23 B23 22 A22 21 D21 C 24 B24 23 A23 22 D22 C 25 B25 24 A24 23 D23 C 26 B26 25 A25 24 D24 B 7 B27 6 A26 5 D25 H 4 B28 3 A27 2 D26 H 5 B29 4 A28 3 D27 H 6 B30 5 A29 4 D28 H 28 B31 7 A30 6 D29 H 7 B32 6 A31 5 D30 H 28 B33 7 A32 6 D31 H 28 B34 7 A33 6 D32 H 28 B35 7 A34 6 D33 H 10 B36 9 A35 8 D34 H 11 B37 10 A36 9 D35 H 12 B38 11 A37 10 D36 H 13 B39 12 A38 11 D37 H 17 B40 16 A39 15 D38 H 18 B41 17 A40 16 D39 H 19 B42 18 A41 17 D40 H 20 B43 19 A42 18 D41 H 23 B44 22 A43 21 D42 H 24 B45 23 A44 22 D43 H 25 B46 24 A45 23 D44 H 26 B47 25 A46 24 D45 C 1 B48 15 A47 27 D46 C 1 B49 15 A48 27 D47 C 50 B50 1 A49 15 D48 O 28 B51 7 A50 6 D49 C 52 B52 28 A51 7 D50 C 52 B53 28 A52 7 D51 C 53 B54 52 A53 28 D52 H 53 B55 52 A54 28 D53 H 53 B56 52 A55 28 D54 C 54 B57 52 A56 28 D55 H 54 B58 52 A57 28 D56 H 54 B59 52 A58 28 D57 H 55 B60 53 A59 52 D58 H 55 B61 53 A60 52 D59 H 58 B62 54 A61 52 D60 H 58 B63 54 A62 52 D61 H 49 B64 1 A63 15 D62 H 51 B65 50 A64 1 D63 H 50 B66 1 A65 15 D64 H 51 B67 50 A66 1 D65 H 49 B68 1 A67 15 D66 H 50 B69 1 A68 15 D67 Nd 52 B70 28 A69 7 D68 B1 1.87759126 B2 1.45095811 B3 1.42183455 B4 1.38416426 B5 1.41539493 B6 1.38330265 B7 1.41191067 B8 1.44499920 B9 1.41190434 B10 1.38531342 B11 1.41790902 B12 1.38507430 B13 1.42211595 B14 1.87670276 B15 1.45080868 B16 1.42147252 B17 1.38338620 B18 1.41621710 B19 1.38274301 B20 1.41209490 B21 1.44440203 B22 1.41180294 B23 1.38543187 B24 1.41711303 B25 1.38537068 B26 1.42256243 B27 4.00527702 B28 1.08602475 B29 1.08685401 B30 1.08596435 B31 1.23926123 B32 1.08733223 B33 1.20189111 B34 1.23788957 B35 1.24537618 B36 1.08765432 B37 1.08660124 B38 1.08748613 B39 1.08621362 B40 1.08593236 B41 1.08689907 B42 1.08604428 B43 1.08734999 B44 1.08776681 B45 1.08663940 B46 1.08747663 B47 1.08653356 B48 1.90733173 B49 1.90594662 B50 1.40974573 B51 3.58348885 B52 1.45513793 B53 1.45208478 B54 1.53757900 B55 1.08889562 B56 1.09690819 B57 1.53222354 B58 1.09586378 B59 1.08979762 B60 1.09377992 B61 1.09330726 B62 1.09392858 B63 1.09345881 B64 1.09477245 B65 1.09498278 B66 1.09469139 B67 1.09492556 B68 1.09477060 B69 1.09461257 B70 2.53000000 A1 126.55629535 A2 131.57676050 A3 119.67441672 A4 121.50268598 A5 120.47905083 A6 119.39946261 A7 132.14056048 A8 132.02204540 A9 119.49961637 A10 120.38490543 A11 121.45037714 A12 119.77726072 A13 101.80000000 A14 126.84673003 A15 131.54021408 A16 119.67819960 A17 121.48865033 A18 120.49007621 A19 119.36488799 A20 132.10714505 A21 132.07012045 A22 119.51144743 A23 120.37027647 A24 121.49189350 A25 119.79487832 A26 88.88422836 A27 120.16780730 A28 119.33868243 A29 119.53108812 A30 50.88226589 A31 120.40168087 A32 109.43397048 A33 138.51581753 A34 60.33665516 A35 120.06910300 A36 120.02981152 A37 119.17983263 A38 120.13444115 A39 120.07390582 A40 119.38178130 A41 119.51913107 A42 120.43908755 A43 120.05367990 A44 120.04676892 A45 119.19743739 A46 120.04965808 A47 118.81701097 A48 118.71897065 A49 93.36865894 A50 87.90984743 A51 80.01637658 A52 167.51687905 A53 104.98176312 A54 107.29943050 A55 107.76519783 A56 104.42406636 A57 108.03235664 A58 107.54858691 A59 110.83063506 A60 110.75297087 A61 111.33092060 A62 110.02103439 A63 116.66563399 A64 96.17120891 A65 116.53920602 A66 129.55762894 A67 116.67624971 A68 116.64812427 A69 47.40313256 D1 -13.42211478 D2 -179.96274843 D3 -1.00592662 D4 -0.16827281 D5 0.42677688 D6 177.07996057 D7 -1.67377480 D8 -174.51229013 D9 -0.79167078 D10 -0.34726371 D11 1.84313129 D12 85.16790714 D13 83.17706876 D14 14.42332716 D15 179.63205239 D16 0.88440115 D17 0.11602969 D18 -0.34108646 D19 -177.52977418 D20 0.36091849 D21 176.90773674 D22 0.49551387 D23 -0.08074980 D24 -1.26962741 D25 -78.02560167 D26 -2.29340998 D27 178.84977171 D28 -179.82411580 D29 -160.97974449 D30 179.97186486 D31 -57.74293156 D32 127.19484910 D33 45.18797998 D34 3.44376558 D35 178.18869549 D36 178.86081748 D37 178.28435674 D38 1.98432594 D39 -178.84793964 D40 179.88628677 D41 -179.93427668 D42 -1.53038165 D43 -178.59169872 D44 -179.01735224 D45 -178.18209792 D46 50.58326276 D47 145.44664865 D48 -86.19662668 D49 159.05681489 D50 138.30565223 D51 20.70472344 D52 -130.16320970 D53 -7.73968490 D54 110.23873922 D55 74.08035220 D56 -165.97328945 D57 -47.66622781 D58 -141.45908970 D59 99.08582711 D60 148.48994522 D61 -91.89641378 D62 -127.57204686 D63 -133.11057763 D64 127.30496098 D65 108.72114381 D66 2.17611314 D67 -2.27425583 D68 -61.43583353 H C O B Si 0 6-31g* **** Nd 0 mwb49 **** Nd 0 mwb49 __________________________________________________________________________________ Optimized coordinates for: [Bis(9-fluorenyl)-1,1’-silacyclobutanediyl)](borohydrido)neodymium(tetrahydrofurane)(3c): Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-4.234997D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8733 -DE/DX = 0.0 ! ! R2 R(1,15) 1.8749 -DE/DX = 0.0 ! ! R3 R(1,49) 1.9077 -DE/DX = -0.0001 ! ! R4 R(1,50) 1.9067 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4507 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4456 -DE/DX = 0.0 ! ! R7 R(2,71) 2.7178 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4218 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4462 -DE/DX = 0.0 ! ! R10 R(3,71) 2.8154 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0863 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4163 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,7) 1.3827 -DE/DX = 0.0 ! ! R16 R(6,31) 1.086 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4123 -DE/DX = 0.0 ! ! R18 R(7,33) 1.0873 -DE/DX = 0.0 ! ! R19 R(8,9) 1.445 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4126 -DE/DX = 0.0 ! ! R21 R(9,14) 1.449 -DE/DX = 0.0 ! ! R22 R(10,11) 1.385 -DE/DX = 0.0 ! ! R23 R(10,37) 1.0876 -DE/DX = 0.0 ! ! R24 R(11,12) 1.4188 -DE/DX = 0.0 ! ! R25 R(11,38) 1.0866 -DE/DX = 0.0 ! ! R26 R(12,13) 1.3843 -DE/DX = 0.0 ! ! R27 R(12,39) 1.0874 -DE/DX = 0.0 ! ! R28 R(13,14) 1.4226 -DE/DX = 0.0 ! ! R29 R(13,40) 1.0867 -DE/DX = 0.0 ! ! R30 R(14,71) 2.9042 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4514 -DE/DX = 0.0 ! ! R32 R(15,27) 1.4465 -DE/DX = 0.0 ! ! R33 R(15,71) 2.7171 -DE/DX = 0.0 ! ! R34 R(16,17) 1.4221 -DE/DX = 0.0 ! ! R35 R(16,21) 1.4458 -DE/DX = 0.0 ! ! R36 R(16,71) 2.8493 -DE/DX = 0.0 ! ! R37 R(17,18) 1.3827 -DE/DX = 0.0 ! ! R38 R(17,41) 1.0857 -DE/DX = 0.0 ! ! R39 R(18,19) 1.4167 -DE/DX = 0.0 ! ! R40 R(18,42) 1.0869 -DE/DX = 0.0 ! ! R41 R(19,20) 1.3822 -DE/DX = 0.0 ! ! R42 R(19,43) 1.0861 -DE/DX = 0.0 ! ! R43 R(20,21) 1.4123 -DE/DX = 0.0 ! ! R44 R(20,44) 1.0873 -DE/DX = 0.0 ! ! R45 R(21,22) 1.4438 -DE/DX = 0.0 ! ! R46 R(22,23) 1.4125 -DE/DX = 0.0 ! ! R47 R(22,27) 1.4498 -DE/DX = 0.0 ! ! R48 R(23,24) 1.385 -DE/DX = 0.0 ! ! R49 R(23,45) 1.0878 -DE/DX = 0.0 ! ! R50 R(24,25) 1.4176 -DE/DX = 0.0 ! ! R51 R(24,46) 1.0867 -DE/DX = 0.0 ! ! R52 R(25,26) 1.3847 -DE/DX = 0.0 ! ! R53 R(25,47) 1.0874 -DE/DX = 0.0 ! ! R54 R(26,27) 1.4231 -DE/DX = 0.0 ! ! R55 R(26,48) 1.0862 -DE/DX = 0.0 ! ! R56 R(27,71) 2.8414 -DE/DX = 0.0 ! ! R57 R(28,32) 1.238 -DE/DX = 0.0 ! ! R58 R(28,34) 1.2011 -DE/DX = 0.0 ! ! R59 R(28,35) 1.2365 -DE/DX = 0.0 ! ! R60 R(28,36) 1.2446 -DE/DX = 0.0 ! ! R61 R(28,71) 2.6435 -DE/DX = 0.0 ! ! R62 R(32,71) 2.5159 -DE/DX = 0.0 ! ! R63 R(35,71) 2.5156 -DE/DX = 0.0 ! ! R64 R(36,71) 2.385 -DE/DX = 0.0 ! ! R65 R(49,65) 1.0969 -DE/DX = 0.0 ! ! R66 R(49,69) 1.0938 -DE/DX = 0.0 ! ! R67 R(50,51) 1.5667 -DE/DX = 0.0 ! ! R68 R(50,67) 1.0967 -DE/DX = 0.0 ! ! R69 R(50,70) 1.0936 -DE/DX = 0.0 ! ! R70 R(51,66) 1.097 -DE/DX = 0.0 ! ! R71 R(51,68) 1.0957 -DE/DX = 0.0 ! ! R72 R(52,53) 1.4571 -DE/DX = 0.0 ! ! R73 R(52,54) 1.4534 -DE/DX = 0.0 ! ! R74 R(52,71) 2.5312 -DE/DX = 0.0 ! ! R75 R(53,55) 1.54 -DE/DX = 0.0 ! ! R76 R(53,56) 1.0884 -DE/DX = 0.0 ! ! R77 R(53,57) 1.0961 -DE/DX = 0.0 ! ! R78 R(54,58) 1.5291 -DE/DX = 0.0 ! ! R79 R(54,59) 1.0956 -DE/DX = 0.0 ! ! R80 R(54,60) 1.0895 -DE/DX = 0.0 ! ! R81 R(55,58) 1.5531 -DE/DX = 0.0 ! ! R82 R(55,61) 1.0939 -DE/DX = 0.0 ! ! R83 R(55,62) 1.0932 -DE/DX = 0.0 ! ! R84 R(58,63) 1.0939 -DE/DX = 0.0 ! ! R85 R(58,64) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,15) 102.7381 -DE/DX = 0.0 ! ! A2 A(2,1,49) 120.51 -DE/DX = 0.0 ! ! A3 A(2,1,50) 120.8975 -DE/DX = 0.0 ! ! A4 A(15,1,49) 116.9727 -DE/DX = 0.0 ! ! A5 A(15,1,50) 116.894 -DE/DX = 0.0 ! ! A6 A(49,1,50) 78.8265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.4855 -DE/DX = 0.0 ! ! A8 A(1,2,14) 126.9284 -DE/DX = 0.0 ! ! A9 A(1,2,71) 96.0404 -DE/DX = 0.0 ! ! A10 A(3,2,14) 105.317 -DE/DX = 0.0 ! ! A11 A(2,3,4) 131.5091 -DE/DX = 0.0 ! ! A12 A(2,3,8) 110.037 -DE/DX = 0.0 ! ! A13 A(4,3,8) 118.4497 -DE/DX = 0.0 ! ! A14 A(4,3,71) 112.9758 -DE/DX = 0.0 ! ! A15 A(8,3,71) 83.0368 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.6082 -DE/DX = 0.0 ! ! A17 A(3,4,29) 120.0896 -DE/DX = 0.0 ! ! A18 A(5,4,29) 120.2543 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.4724 -DE/DX = 0.0 ! ! A20 A(4,5,30) 119.3903 -DE/DX = 0.0 ! ! A21 A(6,5,30) 119.1369 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.5546 -DE/DX = 0.0 ! ! A23 A(5,6,31) 119.4794 -DE/DX = 0.0 ! ! A24 A(7,6,31) 119.9659 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.3623 -DE/DX = 0.0 ! ! A26 A(6,7,33) 120.4198 -DE/DX = 0.0 ! ! A27 A(8,7,33) 120.2153 -DE/DX = 0.0 ! ! A28 A(3,8,7) 120.5346 -DE/DX = 0.0 ! ! A29 A(3,8,9) 107.2077 -DE/DX = 0.0 ! ! A30 A(7,8,9) 132.1617 -DE/DX = 0.0 ! ! A31 A(8,9,10) 132.0238 -DE/DX = 0.0 ! ! A32 A(8,9,14) 107.2566 -DE/DX = 0.0 ! ! A33 A(10,9,14) 120.5005 -DE/DX = 0.0 ! ! A34 A(9,10,11) 119.4794 -DE/DX = 0.0 ! ! A35 A(9,10,37) 120.0709 -DE/DX = 0.0 ! ! A36 A(11,10,37) 120.4109 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.4496 -DE/DX = 0.0 ! ! A38 A(10,11,38) 120.0173 -DE/DX = 0.0 ! ! A39 A(12,11,38) 119.5237 -DE/DX = 0.0 ! ! A40 A(11,12,13) 121.4262 -DE/DX = 0.0 ! ! A41 A(11,12,39) 119.16 -DE/DX = 0.0 ! ! A42 A(13,12,39) 119.4091 -DE/DX = 0.0 ! ! A43 A(12,13,14) 119.7257 -DE/DX = 0.0 ! ! A44 A(12,13,40) 120.2175 -DE/DX = 0.0 ! ! A45 A(14,13,40) 119.9484 -DE/DX = 0.0 ! ! A46 A(2,14,9) 110.0304 -DE/DX = 0.0 ! ! A47 A(2,14,13) 131.5566 -DE/DX = 0.0 ! ! A48 A(9,14,13) 118.3872 -DE/DX = 0.0 ! ! A49 A(9,14,71) 81.9571 -DE/DX = 0.0 ! ! A50 A(13,14,71) 118.9031 -DE/DX = 0.0 ! ! A51 A(1,15,16) 126.6604 -DE/DX = 0.0 ! ! A52 A(1,15,27) 126.5297 -DE/DX = 0.0 ! ! A53 A(1,15,71) 96.0245 -DE/DX = 0.0 ! ! A54 A(16,15,27) 105.2575 -DE/DX = 0.0 ! ! A55 A(15,16,17) 131.612 -DE/DX = 0.0 ! ! A56 A(15,16,21) 110.0949 -DE/DX = 0.0 ! ! A57 A(17,16,21) 118.2902 -DE/DX = 0.0 ! ! A58 A(17,16,71) 114.8085 -DE/DX = 0.0 ! ! A59 A(21,16,71) 82.429 -DE/DX = 0.0 ! ! A60 A(16,17,18) 119.6953 -DE/DX = 0.0 ! ! A61 A(16,17,41) 120.0904 -DE/DX = 0.0 ! ! A62 A(18,17,41) 120.175 -DE/DX = 0.0 ! ! A63 A(17,18,19) 121.4975 -DE/DX = 0.0 ! ! A64 A(17,18,42) 119.373 -DE/DX = 0.0 ! ! A65 A(19,18,42) 119.1288 -DE/DX = 0.0 ! ! A66 A(18,19,20) 120.4839 -DE/DX = 0.0 ! ! A67 A(18,19,43) 119.5127 -DE/DX = 0.0 ! ! A68 A(20,19,43) 120.0033 -DE/DX = 0.0 ! ! A69 A(19,20,21) 119.3615 -DE/DX = 0.0 ! ! A70 A(19,20,44) 120.4413 -DE/DX = 0.0 ! ! A71 A(21,20,44) 120.1959 -DE/DX = 0.0 ! ! A72 A(16,21,20) 120.6553 -DE/DX = 0.0 ! ! A73 A(16,21,22) 107.2508 -DE/DX = 0.0 ! ! A74 A(20,21,22) 132.0342 -DE/DX = 0.0 ! ! A75 A(21,22,23) 132.0517 -DE/DX = 0.0 ! ! A76 A(21,22,27) 107.2673 -DE/DX = 0.0 ! ! A77 A(23,22,27) 120.5765 -DE/DX = 0.0 ! ! A78 A(22,23,24) 119.5106 -DE/DX = 0.0 ! ! A79 A(22,23,45) 120.0491 -DE/DX = 0.0 ! ! A80 A(24,23,45) 120.4167 -DE/DX = 0.0 ! ! A81 A(23,24,25) 120.3889 -DE/DX = 0.0 ! ! A82 A(23,24,46) 120.0396 -DE/DX = 0.0 ! ! A83 A(25,24,46) 119.5647 -DE/DX = 0.0 ! ! A84 A(24,25,26) 121.4762 -DE/DX = 0.0 ! ! A85 A(24,25,47) 119.1934 -DE/DX = 0.0 ! ! A86 A(26,25,47) 119.321 -DE/DX = 0.0 ! ! A87 A(25,26,27) 119.8103 -DE/DX = 0.0 ! ! A88 A(25,26,48) 120.1001 -DE/DX = 0.0 ! ! A89 A(27,26,48) 120.0117 -DE/DX = 0.0 ! ! A90 A(15,27,22) 110.0437 -DE/DX = 0.0 ! ! A91 A(15,27,26) 131.7537 -DE/DX = 0.0 ! ! A92 A(22,27,26) 118.1977 -DE/DX = 0.0 ! ! A93 A(22,27,71) 82.361 -DE/DX = 0.0 ! ! A94 A(26,27,71) 114.4095 -DE/DX = 0.0 ! ! A95 A(32,28,34) 112.2838 -DE/DX = 0.0 ! ! A96 A(32,28,35) 108.1866 -DE/DX = 0.0 ! ! A97 A(32,28,36) 106.8849 -DE/DX = 0.0 ! ! A98 A(34,28,35) 111.9489 -DE/DX = 0.0 ! ! A99 A(34,28,36) 110.5236 -DE/DX = 0.0 ! ! A100 A(35,28,36) 106.7263 -DE/DX = 0.0 ! ! A101 A(1,49,65) 111.4839 -DE/DX = 0.0001 ! ! A102 A(1,49,69) 122.2186 -DE/DX = -0.0001 ! ! A103 A(65,49,69) 108.3589 -DE/DX = 0.0 ! ! A104 A(1,50,51) 87.1267 -DE/DX = 0.0001 ! ! A105 A(1,50,67) 111.4871 -DE/DX = 0.0 ! ! A106 A(1,50,70) 122.0888 -DE/DX = 0.0 ! ! A107 A(51,50,67) 111.2184 -DE/DX = 0.0 ! ! A108 A(51,50,70) 115.1029 -DE/DX = -0.0001 ! ! A109 A(67,50,70) 108.3637 -DE/DX = 0.0 ! ! A110 A(50,51,66) 114.3336 -DE/DX = 0.0 ! ! A111 A(50,51,68) 109.7933 -DE/DX = 0.0 ! ! A112 A(66,51,68) 107.2966 -DE/DX = 0.0 ! ! A113 A(53,52,54) 105.6692 -DE/DX = 0.0 ! ! A114 A(53,52,71) 124.5621 -DE/DX = -0.0001 ! ! A115 A(54,52,71) 129.1779 -DE/DX = 0.0001 ! ! A116 A(52,53,55) 105.2823 -DE/DX = 0.0 ! ! A117 A(52,53,56) 107.1266 -DE/DX = 0.0 ! ! A118 A(52,53,57) 107.6965 -DE/DX = 0.0 ! ! A119 A(55,53,56) 114.5835 -DE/DX = 0.0 ! ! A120 A(55,53,57) 112.0964 -DE/DX = 0.0 ! ! A121 A(56,53,57) 109.6251 -DE/DX = 0.0 ! ! A122 A(52,54,58) 104.116 -DE/DX = 0.0 ! ! A123 A(52,54,59) 108.0954 -DE/DX = 0.0 ! ! A124 A(52,54,60) 107.6356 -DE/DX = 0.0 ! ! A125 A(58,54,59) 112.4869 -DE/DX = 0.0 ! ! A126 A(58,54,60) 114.3423 -DE/DX = 0.0 ! ! A127 A(59,54,60) 109.7321 -DE/DX = 0.0 ! ! A128 A(53,55,58) 104.5611 -DE/DX = 0.0 ! ! A129 A(53,55,61) 110.6294 -DE/DX = 0.0 ! ! A130 A(53,55,62) 110.994 -DE/DX = 0.0 ! ! A131 A(58,55,61) 112.1549 -DE/DX = 0.0 ! ! A132 A(58,55,62) 110.925 -DE/DX = 0.0 ! ! A133 A(61,55,62) 107.6184 -DE/DX = 0.0 ! ! A134 A(54,58,55) 103.9737 -DE/DX = 0.0 ! ! A135 A(54,58,63) 111.5139 -DE/DX = 0.0 ! ! A136 A(54,58,64) 109.8981 -DE/DX = 0.0 ! ! A137 A(55,58,63) 112.7367 -DE/DX = 0.0 ! ! A138 A(55,58,64) 110.7224 -DE/DX = 0.0 ! ! A139 A(63,58,64) 107.9797 -DE/DX = 0.0 ! ! A140 A(2,71,15) 65.1957 -DE/DX = 0.0 ! ! A141 A(2,71,16) 84.7072 -DE/DX = 0.0 ! ! A142 A(2,71,27) 84.4477 -DE/DX = 0.0 ! ! A143 A(2,71,28) 131.6248 -DE/DX = 0.0 ! ! A144 A(2,71,32) 121.8999 -DE/DX = 0.0 ! ! A145 A(2,71,35) 156.4821 -DE/DX = 0.0 ! ! A146 A(2,71,36) 108.6665 -DE/DX = 0.0 ! ! A147 A(2,71,52) 123.0041 -DE/DX = 0.0 ! ! A148 A(3,71,14) 47.4502 -DE/DX = 0.0 ! ! A149 A(3,71,15) 84.7986 -DE/DX = 0.0 ! ! A150 A(3,71,16) 91.6285 -DE/DX = 0.0 ! ! A151 A(3,71,27) 110.699 -DE/DX = 0.0 ! ! A152 A(3,71,28) 101.2936 -DE/DX = 0.0 ! ! A153 A(3,71,32) 95.2179 -DE/DX = 0.0 ! ! A154 A(3,71,35) 127.254 -DE/DX = 0.0 ! ! A155 A(3,71,36) 79.9937 -DE/DX = 0.0 ! ! A156 A(3,71,52) 133.6708 -DE/DX = 0.0 ! ! A157 A(14,71,15) 84.2737 -DE/DX = 0.0 ! ! A158 A(14,71,16) 110.2461 -DE/DX = 0.0 ! ! A159 A(14,71,27) 91.1364 -DE/DX = 0.0 ! ! A160 A(14,71,28) 133.9268 -DE/DX = 0.0 ! ! A161 A(14,71,32) 110.904 -DE/DX = 0.0 ! ! A162 A(14,71,35) 157.5348 -DE/DX = 0.0 ! ! A163 A(14,71,36) 124.1538 -DE/DX = 0.0 ! ! A164 A(14,71,52) 94.143 -DE/DX = 0.0 ! ! A165 A(15,71,28) 132.1824 -DE/DX = 0.0 ! ! A166 A(15,71,32) 159.3566 -DE/DX = 0.0 ! ! A167 A(15,71,35) 118.0651 -DE/DX = 0.0 ! ! A168 A(15,71,36) 112.1855 -DE/DX = 0.0 ! ! A169 A(15,71,52) 121.1909 -DE/DX = 0.0 ! ! A170 A(16,71,27) 47.7428 -DE/DX = 0.0 ! ! A171 A(16,71,28) 102.086 -DE/DX = 0.0 ! ! A172 A(16,71,32) 129.5057 -DE/DX = 0.0 ! ! A173 A(16,71,35) 90.8167 -DE/DX = 0.0 ! ! A174 A(16,71,36) 84.6652 -DE/DX = 0.0 ! ! A175 A(16,71,52) 130.7948 -DE/DX = 0.0 ! ! A176 A(27,71,28) 134.8277 -DE/DX = 0.0 ! ! A177 A(27,71,32) 153.5869 -DE/DX = 0.0 ! ! A178 A(27,71,35) 109.3905 -DE/DX = 0.0 ! ! A179 A(27,71,36) 130.0517 -DE/DX = 0.0 ! ! A180 A(27,71,52) 91.5751 -DE/DX = 0.0 ! ! A181 A(28,71,52) 88.4534 -DE/DX = 0.0 ! ! A182 A(32,71,35) 46.9488 -DE/DX = 0.0 ! ! A183 A(32,71,36) 47.9274 -DE/DX = 0.0 ! ! A184 A(32,71,52) 73.081 -DE/DX = 0.0 ! ! A185 A(35,71,36) 47.8489 -DE/DX = 0.0 ! ! A186 A(35,71,52) 76.7693 -DE/DX = 0.0 ! ! A187 A(36,71,52) 116.4267 -DE/DX = 0.0 ! ! A188 L(34,28,71,16,-1) 176.6053 -DE/DX = 0.0 ! ! A189 L(34,28,71,16,-2) 174.2813 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -80.5421 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 84.6671 -DE/DX = 0.0 ! ! D3 D(15,1,2,71) -0.3265 -DE/DX = 0.0 ! ! D4 D(49,1,2,3) 147.1624 -DE/DX = 0.0 ! ! D5 D(49,1,2,14) -47.6284 -DE/DX = 0.0 ! ! D6 D(49,1,2,71) -132.622 -DE/DX = 0.0 ! ! D7 D(50,1,2,3) 51.9689 -DE/DX = 0.0 ! ! D8 D(50,1,2,14) -142.822 -DE/DX = 0.0 ! ! D9 D(50,1,2,71) 132.1844 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 82.3204 -DE/DX = 0.0 ! ! D11 D(2,1,15,27) -81.3383 -DE/DX = 0.0 ! ! D12 D(2,1,15,71) 0.3266 -DE/DX = 0.0 ! ! D13 D(49,1,15,16) -143.3269 -DE/DX = 0.0 ! ! D14 D(49,1,15,27) 53.0145 -DE/DX = 0.0 ! ! D15 D(49,1,15,71) 134.6794 -DE/DX = 0.0 ! ! D16 D(50,1,15,16) -52.5061 -DE/DX = 0.0 ! ! D17 D(50,1,15,27) 143.8353 -DE/DX = 0.0 ! ! D18 D(50,1,15,71) -134.4998 -DE/DX = 0.0 ! ! D19 D(2,1,49,65) -24.0688 -DE/DX = 0.0 ! ! D20 D(2,1,49,69) 106.3316 -DE/DX = 0.0 ! ! D21 D(15,1,49,65) -150.0179 -DE/DX = 0.0 ! ! D22 D(15,1,49,69) -19.6175 -DE/DX = 0.0 ! ! D23 D(50,1,49,65) 95.3473 -DE/DX = 0.0 ! ! D24 D(50,1,49,69) -134.2523 -DE/DX = 0.0 ! ! D25 D(2,1,50,51) 135.2247 -DE/DX = 0.0 ! ! D26 D(2,1,50,67) 23.5284 -DE/DX = 0.0 ! ! D27 D(2,1,50,70) -106.747 -DE/DX = 0.0 ! ! D28 D(15,1,50,51) -98.5016 -DE/DX = 0.0 ! ! D29 D(15,1,50,67) 149.802 -DE/DX = 0.0 ! ! D30 D(15,1,50,70) 19.5267 -DE/DX = 0.0 ! ! D31 D(49,1,50,51) 16.2202 -DE/DX = 0.0 ! ! D32 D(49,1,50,67) -95.4761 -DE/DX = 0.0 ! ! D33 D(49,1,50,70) 134.2485 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) -15.2951 -DE/DX = 0.0 ! ! D35 D(1,2,3,8) 163.9321 -DE/DX = 0.0 ! ! D36 D(14,2,3,4) 176.9206 -DE/DX = 0.0 ! ! D37 D(14,2,3,8) -3.8522 -DE/DX = 0.0 ! ! D38 D(1,2,14,9) -163.9446 -DE/DX = 0.0 ! ! D39 D(1,2,14,13) 17.9801 -DE/DX = 0.0 ! ! D40 D(3,2,14,9) 3.768 -DE/DX = 0.0 ! ! D41 D(3,2,14,13) -174.3073 -DE/DX = 0.0 ! ! D42 D(1,2,71,15) 0.2421 -DE/DX = 0.0 ! ! D43 D(1,2,71,16) -23.6554 -DE/DX = 0.0 ! ! D44 D(1,2,71,27) 24.3148 -DE/DX = 0.0 ! ! D45 D(1,2,71,28) -125.1326 -DE/DX = 0.0 ! ! D46 D(1,2,71,32) -157.6721 -DE/DX = 0.0 ! ! D47 D(1,2,71,35) -103.4601 -DE/DX = 0.0 ! ! D48 D(1,2,71,36) -106.1942 -DE/DX = 0.0 ! ! D49 D(1,2,71,52) 112.5838 -DE/DX = 0.0 ! ! D50 D(2,3,4,5) -179.1953 -DE/DX = 0.0 ! ! D51 D(2,3,4,29) -1.7035 -DE/DX = 0.0 ! ! D52 D(8,3,4,5) 1.6305 -DE/DX = 0.0 ! ! D53 D(8,3,4,29) 179.1222 -DE/DX = 0.0 ! ! D54 D(71,3,4,5) 96.2164 -DE/DX = 0.0 ! ! D55 D(71,3,4,29) -86.2918 -DE/DX = 0.0 ! ! D56 D(2,3,8,7) 179.3714 -DE/DX = 0.0 ! ! D57 D(2,3,8,9) 2.5194 -DE/DX = 0.0 ! ! D58 D(4,3,8,7) -1.2868 -DE/DX = 0.0 ! ! D59 D(4,3,8,9) -178.1387 -DE/DX = 0.0 ! ! D60 D(71,3,8,7) -113.6875 -DE/DX = 0.0 ! ! D61 D(71,3,8,9) 69.4606 -DE/DX = 0.0 ! ! D62 D(4,3,71,14) 167.7296 -DE/DX = 0.0 ! ! D63 D(4,3,71,15) 80.7355 -DE/DX = 0.0 ! ! D64 D(4,3,71,16) 51.3809 -DE/DX = 0.0 ! ! D65 D(4,3,71,27) 96.2753 -DE/DX = 0.0 ! ! D66 D(4,3,71,28) -51.2857 -DE/DX = 0.0 ! ! D67 D(4,3,71,32) -78.5345 -DE/DX = 0.0 ! ! D68 D(4,3,71,35) -40.885 -DE/DX = 0.0 ! ! D69 D(4,3,71,36) -32.9107 -DE/DX = 0.0 ! ! D70 D(4,3,71,52) -150.063 -DE/DX = 0.0 ! ! D71 D(8,3,71,14) -74.2686 -DE/DX = 0.0 ! ! D72 D(8,3,71,15) -161.2628 -DE/DX = 0.0 ! ! D73 D(8,3,71,16) 169.3827 -DE/DX = 0.0 ! ! D74 D(8,3,71,27) -145.723 -DE/DX = 0.0 ! ! D75 D(8,3,71,28) 66.7161 -DE/DX = 0.0 ! ! D76 D(8,3,71,32) 39.4672 -DE/DX = 0.0 ! ! D77 D(8,3,71,35) 77.1167 -DE/DX = 0.0 ! ! D78 D(8,3,71,36) 85.0911 -DE/DX = 0.0 ! ! D79 D(8,3,71,52) -32.0612 -DE/DX = 0.0 ! ! D80 D(3,4,5,6) -1.0439 -DE/DX = 0.0 ! ! D81 D(3,4,5,30) 178.7391 -DE/DX = 0.0 ! ! D82 D(29,4,5,6) -178.5314 -DE/DX = 0.0 ! ! D83 D(29,4,5,30) 1.2516 -DE/DX = 0.0 ! ! D84 D(4,5,6,7) 0.0456 -DE/DX = 0.0 ! ! D85 D(4,5,6,31) -179.8355 -DE/DX = 0.0 ! ! D86 D(30,5,6,7) -179.7379 -DE/DX = 0.0 ! ! D87 D(30,5,6,31) 0.381 -DE/DX = 0.0 ! ! D88 D(5,6,7,8) 0.3157 -DE/DX = 0.0 ! ! D89 D(5,6,7,33) 179.728 -DE/DX = 0.0 ! ! D90 D(31,6,7,8) -179.8039 -DE/DX = 0.0 ! ! D91 D(31,6,7,33) -0.3915 -DE/DX = 0.0 ! ! D92 D(6,7,8,3) 0.3182 -DE/DX = 0.0 ! ! D93 D(6,7,8,9) 176.26 -DE/DX = 0.0 ! ! D94 D(33,7,8,3) -179.0953 -DE/DX = 0.0 ! ! D95 D(33,7,8,9) -3.1536 -DE/DX = 0.0 ! ! D96 D(3,8,9,10) 174.3527 -DE/DX = 0.0 ! ! D97 D(3,8,9,14) -0.1265 -DE/DX = 0.0 ! ! D98 D(7,8,9,10) -1.9886 -DE/DX = 0.0 ! ! D99 D(7,8,9,14) -176.4678 -DE/DX = 0.0 ! ! D100 D(8,9,10,11) -173.3332 -DE/DX = 0.0 ! ! D101 D(8,9,10,37) 4.4112 -DE/DX = 0.0 ! ! D102 D(14,9,10,11) 0.5456 -DE/DX = 0.0 ! ! D103 D(14,9,10,37) 178.29 -DE/DX = 0.0 ! ! D104 D(8,9,14,2) -2.3177 -DE/DX = 0.0 ! ! D105 D(8,9,14,13) 176.0453 -DE/DX = 0.0 ! ! D106 D(8,9,14,71) -65.3681 -DE/DX = 0.0 ! ! D107 D(10,9,14,2) -177.5597 -DE/DX = 0.0 ! ! D108 D(10,9,14,13) 0.8032 -DE/DX = 0.0 ! ! D109 D(10,9,14,71) 119.3899 -DE/DX = 0.0 ! ! D110 D(9,10,11,12) -0.7318 -DE/DX = 0.0 ! ! D111 D(9,10,11,38) 178.1463 -DE/DX = 0.0 ! ! D112 D(37,10,11,12) -178.4684 -DE/DX = 0.0 ! ! D113 D(37,10,11,38) 0.4097 -DE/DX = 0.0 ! ! D114 D(10,11,12,13) -0.476 -DE/DX = 0.0 ! ! D115 D(10,11,12,39) 178.7321 -DE/DX = 0.0 ! ! D116 D(38,11,12,13) -179.3596 -DE/DX = 0.0 ! ! D117 D(38,11,12,39) -0.1515 -DE/DX = 0.0 ! ! D118 D(11,12,13,14) 1.8558 -DE/DX = 0.0 ! ! D119 D(11,12,13,40) 178.0682 -DE/DX = 0.0 ! ! D120 D(39,12,13,14) -177.3504 -DE/DX = 0.0 ! ! D121 D(39,12,13,40) -1.138 -DE/DX = 0.0 ! ! D122 D(12,13,14,2) 175.9628 -DE/DX = 0.0 ! ! D123 D(12,13,14,9) -1.9817 -DE/DX = 0.0 ! ! D124 D(12,13,14,71) -98.683 -DE/DX = 0.0 ! ! D125 D(40,13,14,2) -0.2599 -DE/DX = 0.0 ! ! D126 D(40,13,14,9) -178.2044 -DE/DX = 0.0 ! ! D127 D(40,13,14,71) 85.0943 -DE/DX = 0.0 ! ! D128 D(9,14,71,3) 74.6006 -DE/DX = 0.0 ! ! D129 D(9,14,71,15) 162.788 -DE/DX = 0.0 ! ! D130 D(9,14,71,16) 147.2958 -DE/DX = 0.0 ! ! D131 D(9,14,71,27) -167.9039 -DE/DX = 0.0 ! ! D132 D(9,14,71,28) 15.6032 -DE/DX = 0.0 ! ! D133 D(9,14,71,32) -2.7813 -DE/DX = 0.0 ! ! D134 D(9,14,71,35) -11.4145 -DE/DX = 0.0 ! ! D135 D(9,14,71,36) 49.7986 -DE/DX = 0.0 ! ! D136 D(9,14,71,52) -76.242 -DE/DX = 0.0 ! ! D137 D(13,14,71,3) -167.3356 -DE/DX = 0.0 ! ! D138 D(13,14,71,15) -79.1482 -DE/DX = 0.0 ! ! D139 D(13,14,71,16) -94.6404 -DE/DX = 0.0 ! ! D140 D(13,14,71,27) -49.8401 -DE/DX = 0.0 ! ! D141 D(13,14,71,28) 133.667 -DE/DX = 0.0 ! ! D142 D(13,14,71,32) 115.2825 -DE/DX = 0.0 ! ! D143 D(13,14,71,35) 106.6494 -DE/DX = 0.0 ! ! D144 D(13,14,71,36) 167.8624 -DE/DX = 0.0 ! ! D145 D(13,14,71,52) 41.8218 -DE/DX = 0.0 ! ! D146 D(1,15,16,17) 15.7298 -DE/DX = 0.0 ! ! D147 D(1,15,16,21) -163.6311 -DE/DX = 0.0 ! ! D148 D(27,15,16,17) -177.8233 -DE/DX = 0.0 ! ! D149 D(27,15,16,21) 2.8158 -DE/DX = 0.0 ! ! D150 D(1,15,27,22) 163.5555 -DE/DX = 0.0 ! ! D151 D(1,15,27,26) -15.6039 -DE/DX = 0.0 ! ! D152 D(16,15,27,22) -2.9148 -DE/DX = 0.0 ! ! D153 D(16,15,27,26) 177.9258 -DE/DX = 0.0 ! ! D154 D(1,15,71,2) -0.2419 -DE/DX = 0.0 ! ! D155 D(1,15,71,3) 23.8809 -DE/DX = 0.0 ! ! D156 D(1,15,71,14) -23.7965 -DE/DX = 0.0 ! ! D157 D(1,15,71,28) 124.4187 -DE/DX = 0.0 ! ! D158 D(1,15,71,32) 114.8775 -DE/DX = 0.0 ! ! D159 D(1,15,71,35) 153.6964 -DE/DX = 0.0 ! ! D160 D(1,15,71,36) 100.8458 -DE/DX = 0.0 ! ! D161 D(1,15,71,52) -115.1815 -DE/DX = 0.0 ! ! D162 D(15,16,17,18) 179.1789 -DE/DX = 0.0 ! ! D163 D(15,16,17,41) 1.4549 -DE/DX = 0.0 ! ! D164 D(21,16,17,18) -1.5027 -DE/DX = 0.0 ! ! D165 D(21,16,17,41) -179.2267 -DE/DX = 0.0 ! ! D166 D(71,16,17,18) -96.3186 -DE/DX = 0.0 ! ! D167 D(71,16,17,41) 85.9574 -DE/DX = 0.0 ! ! D168 D(15,16,21,20) -179.1969 -DE/DX = 0.0 ! ! D169 D(15,16,21,22) -1.6837 -DE/DX = 0.0 ! ! D170 D(17,16,21,20) 1.3458 -DE/DX = 0.0 ! ! D171 D(17,16,21,22) 178.859 -DE/DX = 0.0 ! ! D172 D(71,16,21,20) 115.4975 -DE/DX = 0.0 ! ! D173 D(71,16,21,22) -66.9893 -DE/DX = 0.0 ! ! D174 D(17,16,71,2) -80.4363 -DE/DX = 0.0 ! ! D175 D(17,16,71,3) -50.8688 -DE/DX = 0.0 ! ! D176 D(17,16,71,14) -95.5876 -DE/DX = 0.0 ! ! D177 D(17,16,71,27) -167.7358 -DE/DX = 0.0 ! ! D178 D(17,16,71,28) 51.0453 -DE/DX = 0.0 ! ! D179 D(17,16,71,32) 47.2577 -DE/DX = 0.0 ! ! D180 D(17,16,71,35) 76.4365 -DE/DX = 0.0 ! ! D181 D(17,16,71,36) 28.9223 -DE/DX = 0.0 ! ! D182 D(17,16,71,52) 149.5757 -DE/DX = 0.0 ! ! D183 D(21,16,71,2) 161.8357 -DE/DX = 0.0 ! ! D184 D(21,16,71,3) -168.5968 -DE/DX = 0.0 ! ! D185 D(21,16,71,14) 146.6844 -DE/DX = 0.0 ! ! D186 D(21,16,71,27) 74.5362 -DE/DX = 0.0 ! ! D187 D(21,16,71,28) -66.6827 -DE/DX = 0.0 ! ! D188 D(21,16,71,32) -70.4703 -DE/DX = 0.0 ! ! D189 D(21,16,71,35) -41.2915 -DE/DX = 0.0 ! ! D190 D(21,16,71,36) -88.8057 -DE/DX = 0.0 ! ! D191 D(21,16,71,52) 31.8477 -DE/DX = 0.0 ! ! D192 D(16,17,18,19) 0.8132 -DE/DX = 0.0 ! ! D193 D(16,17,18,42) -178.8733 -DE/DX = 0.0 ! ! D194 D(41,17,18,19) 178.5353 -DE/DX = 0.0 ! ! D195 D(41,17,18,42) -1.1513 -DE/DX = 0.0 ! ! D196 D(17,18,19,20) 0.1021 -DE/DX = 0.0 ! ! D197 D(17,18,19,43) 179.9659 -DE/DX = 0.0 ! ! D198 D(42,18,19,20) 179.7895 -DE/DX = 0.0 ! ! D199 D(42,18,19,43) -0.3468 -DE/DX = 0.0 ! ! D200 D(18,19,20,21) -0.2722 -DE/DX = 0.0 ! ! D201 D(18,19,20,44) -179.8565 -DE/DX = 0.0 ! ! D202 D(43,19,20,21) 179.8648 -DE/DX = 0.0 ! ! D203 D(43,19,20,44) 0.2805 -DE/DX = 0.0 ! ! D204 D(19,20,21,16) -0.4634 -DE/DX = 0.0 ! ! D205 D(19,20,21,22) -177.2652 -DE/DX = 0.0 ! ! D206 D(44,20,21,16) 179.1219 -DE/DX = 0.0 ! ! D207 D(44,20,21,22) 2.3201 -DE/DX = 0.0 ! ! D208 D(16,21,22,23) -176.3484 -DE/DX = 0.0 ! ! D209 D(16,21,22,27) -0.1615 -DE/DX = 0.0 ! ! D210 D(20,21,22,23) 0.7711 -DE/DX = 0.0 ! ! D211 D(20,21,22,27) 176.958 -DE/DX = 0.0 ! ! D212 D(21,22,23,24) 176.3698 -DE/DX = 0.0 ! ! D213 D(21,22,23,45) -1.8719 -DE/DX = 0.0 ! ! D214 D(27,22,23,24) 0.5999 -DE/DX = 0.0 ! ! D215 D(27,22,23,45) -177.6419 -DE/DX = 0.0 ! ! D216 D(21,22,27,15) 1.9577 -DE/DX = 0.0 ! ! D217 D(21,22,27,26) -178.7538 -DE/DX = 0.0 ! ! D218 D(21,22,27,71) 67.5934 -DE/DX = 0.0 ! ! D219 D(23,22,27,15) 178.6697 -DE/DX = 0.0 ! ! D220 D(23,22,27,26) -2.0418 -DE/DX = 0.0 ! ! D221 D(23,22,27,71) -115.6946 -DE/DX = 0.0 ! ! D222 D(22,23,24,25) 0.5484 -DE/DX = 0.0 ! ! D223 D(22,23,24,46) -178.5031 -DE/DX = 0.0 ! ! D224 D(45,23,24,25) 178.7836 -DE/DX = 0.0 ! ! D225 D(45,23,24,46) -0.268 -DE/DX = 0.0 ! ! D226 D(23,24,25,26) -0.219 -DE/DX = 0.0 ! ! D227 D(23,24,25,47) -179.0935 -DE/DX = 0.0 ! ! D228 D(46,24,25,26) 178.8371 -DE/DX = 0.0 ! ! D229 D(46,24,25,47) -0.0375 -DE/DX = 0.0 ! ! D230 D(24,25,26,27) -1.2798 -DE/DX = 0.0 ! ! D231 D(24,25,26,48) -178.0705 -DE/DX = 0.0 ! ! D232 D(47,25,26,27) 177.5934 -DE/DX = 0.0 ! ! D233 D(47,25,26,48) 0.8027 -DE/DX = 0.0 ! ! D234 D(25,26,27,15) -178.5406 -DE/DX = 0.0 ! ! D235 D(25,26,27,22) 2.3554 -DE/DX = 0.0 ! ! D236 D(25,26,27,71) 96.8104 -DE/DX = 0.0 ! ! D237 D(48,26,27,15) -1.747 -DE/DX = 0.0 ! ! D238 D(48,26,27,22) 179.149 -DE/DX = 0.0 ! ! D239 D(48,26,27,71) -86.396 -DE/DX = 0.0 ! ! D240 D(22,27,71,2) -162.2297 -DE/DX = 0.0 ! ! D241 D(22,27,71,3) -146.7515 -DE/DX = 0.0 ! ! D242 D(22,27,71,14) 168.9361 -DE/DX = 0.0 ! ! D243 D(22,27,71,16) -74.3444 -DE/DX = 0.0 ! ! D244 D(22,27,71,28) -14.6255 -DE/DX = 0.0 ! ! D245 D(22,27,71,32) 21.5644 -DE/DX = 0.0 ! ! D246 D(22,27,71,35) -1.7641 -DE/DX = 0.0 ! ! D247 D(22,27,71,36) -52.4517 -DE/DX = 0.0 ! ! D248 D(22,27,71,52) 74.7593 -DE/DX = 0.0 ! ! D249 D(26,27,71,2) 80.2104 -DE/DX = 0.0 ! ! D250 D(26,27,71,3) 95.6886 -DE/DX = 0.0 ! ! D251 D(26,27,71,14) 51.3761 -DE/DX = 0.0 ! ! D252 D(26,27,71,16) 168.0957 -DE/DX = 0.0 ! ! D253 D(26,27,71,28) -132.1854 -DE/DX = 0.0 ! ! D254 D(26,27,71,32) -95.9955 -DE/DX = 0.0 ! ! D255 D(26,27,71,35) -119.324 -DE/DX = 0.0 ! ! D256 D(26,27,71,36) -170.0116 -DE/DX = 0.0 ! ! D257 D(26,27,71,52) -42.8006 -DE/DX = 0.0 ! ! D258 D(1,50,51,66) -143.2659 -DE/DX = 0.0 ! ! D259 D(1,50,51,68) 96.1005 -DE/DX = 0.0 ! ! D260 D(67,50,51,66) -31.3073 -DE/DX = 0.0 ! ! D261 D(67,50,51,68) -151.9409 -DE/DX = 0.0 ! ! D262 D(70,50,51,66) 92.4104 -DE/DX = 0.0 ! ! D263 D(70,50,51,68) -28.2232 -DE/DX = 0.0 ! ! D264 D(54,52,53,55) 36.1968 -DE/DX = 0.0 ! ! D265 D(54,52,53,56) 158.5731 -DE/DX = 0.0 ! ! D266 D(54,52,53,57) -83.5724 -DE/DX = 0.0 ! ! D267 D(71,52,53,55) -151.9284 -DE/DX = 0.0 ! ! D268 D(71,52,53,56) -29.552 -DE/DX = 0.0 ! ! D269 D(71,52,53,57) 88.3025 -DE/DX = 0.0 ! ! D270 D(53,52,54,58) -41.6568 -DE/DX = 0.0 ! ! D271 D(53,52,54,59) 78.1499 -DE/DX = 0.0 ! ! D272 D(53,52,54,60) -163.3875 -DE/DX = 0.0 ! ! D273 D(71,52,54,58) 146.9786 -DE/DX = 0.0 ! ! D274 D(71,52,54,59) -93.2147 -DE/DX = 0.0 ! ! D275 D(71,52,54,60) 25.2478 -DE/DX = 0.0 ! ! D276 D(53,52,71,2) 167.1701 -DE/DX = 0.0 ! ! D277 D(53,52,71,3) 130.5677 -DE/DX = 0.0 ! ! D278 D(53,52,71,14) 160.3177 -DE/DX = 0.0 ! ! D279 D(53,52,71,15) -113.8738 -DE/DX = 0.0 ! ! D280 D(53,52,71,16) -78.2953 -DE/DX = 0.0 ! ! D281 D(53,52,71,27) -108.4283 -DE/DX = 0.0 ! ! D282 D(53,52,71,28) 26.3817 -DE/DX = 0.0 ! ! D283 D(53,52,71,32) 49.7149 -DE/DX = 0.0 ! ! D284 D(53,52,71,35) 1.1272 -DE/DX = 0.0 ! ! D285 D(53,52,71,36) 28.6684 -DE/DX = 0.0 ! ! D286 D(54,52,71,2) -22.9405 -DE/DX = 0.0 ! ! D287 D(54,52,71,3) -59.5428 -DE/DX = 0.0 ! ! D288 D(54,52,71,14) -29.7928 -DE/DX = 0.0 ! ! D289 D(54,52,71,15) 56.0157 -DE/DX = 0.0 ! ! D290 D(54,52,71,16) 91.5942 -DE/DX = 0.0 ! ! D291 D(54,52,71,27) 61.4611 -DE/DX = 0.0 ! ! D292 D(54,52,71,28) -163.7288 -DE/DX = 0.0 ! ! D293 D(54,52,71,32) -140.3957 -DE/DX = 0.0 ! ! D294 D(54,52,71,35) 171.0167 -DE/DX = 0.0 ! ! D295 D(54,52,71,36) -161.4422 -DE/DX = 0.0 ! ! D296 D(52,53,55,58) -16.2156 -DE/DX = 0.0 ! ! D297 D(52,53,55,61) -137.1535 -DE/DX = 0.0 ! ! D298 D(52,53,55,62) 103.4485 -DE/DX = 0.0 ! ! D299 D(56,53,55,58) -133.6486 -DE/DX = 0.0 ! ! D300 D(56,53,55,61) 105.4134 -DE/DX = 0.0 ! ! D301 D(56,53,55,62) -13.9846 -DE/DX = 0.0 ! ! D302 D(57,53,55,58) 100.594 -DE/DX = 0.0 ! ! D303 D(57,53,55,61) -20.3439 -DE/DX = 0.0 ! ! D304 D(57,53,55,62) -139.7419 -DE/DX = 0.0 ! ! D305 D(52,54,58,55) 29.9305 -DE/DX = 0.0 ! ! D306 D(52,54,58,63) 151.6797 -DE/DX = 0.0 ! ! D307 D(52,54,58,64) -88.6147 -DE/DX = 0.0 ! ! D308 D(59,54,58,55) -86.8597 -DE/DX = 0.0 ! ! D309 D(59,54,58,63) 34.8895 -DE/DX = 0.0 ! ! D310 D(59,54,58,64) 154.5951 -DE/DX = 0.0 ! ! D311 D(60,54,58,55) 147.1016 -DE/DX = 0.0 ! ! D312 D(60,54,58,63) -91.1492 -DE/DX = 0.0 ! ! D313 D(60,54,58,64) 28.5564 -DE/DX = 0.0 ! ! D314 D(53,55,58,54) -8.2211 -DE/DX = 0.0 ! ! D315 D(53,55,58,63) -129.1539 -DE/DX = 0.0 ! ! D316 D(53,55,58,64) 109.7566 -DE/DX = 0.0 ! ! D317 D(61,55,58,54) 111.6994 -DE/DX = 0.0 ! ! D318 D(61,55,58,63) -9.2334 -DE/DX = 0.0 ! ! D319 D(61,55,58,64) -130.3229 -DE/DX = 0.0 ! ! D320 D(62,55,58,54) -127.9316 -DE/DX = 0.0 ! ! D321 D(62,55,58,63) 111.1356 -DE/DX = 0.0 ! ! D322 D(62,55,58,64) -9.9539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 65 0.010 Angstoms. Leave Link 103 at Tue Jul 8 21:03:18 2008, MaxMem= 6291456 cpu: 5.4 (Enter /usr/local/bin/g03/l202.exe) Stoichiometry C33H34BNdOSi Framework group C1[X(C33H34BNdOSi)] Deg. of freedom 207 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -2.140160 -0.488781 1.754890 2 6 0 -1.038987 -1.730237 0.885712 3 6 0 -1.252400 -2.298785 -0.431793 4 6 0 -2.400371 -2.329553 -1.270162 5 6 0 -2.333909 -2.965163 -2.496790 6 6 0 -1.137436 -3.571479 -2.951574 7 6 0 0.004757 -3.543661 -2.172791 8 6 0 -0.032280 -2.909088 -0.911669 9 6 0 0.952273 -2.779112 0.138020 10 6 0 2.268599 -3.275164 0.266552 11 6 0 2.946813 -3.106414 1.462233 12 6 0 2.333922 -2.427558 2.546913 13 6 0 1.054804 -1.908400 2.443371 14 6 0 0.315860 -2.087900 1.241083 15 6 0 -1.626439 1.136862 0.974790 16 6 0 -2.087680 1.674083 -0.292143 17 6 0 -3.196074 1.332868 -1.115173 18 6 0 -3.418756 2.030458 -2.288002 19 6 0 -2.555364 3.073860 -2.703940 20 6 0 -1.457097 3.421582 -1.940190 21 6 0 -1.204819 2.730010 -0.734882 22 6 0 -0.191655 2.894931 0.280500 23 6 0 0.875042 3.811387 0.412614 24 6 0 1.661809 3.782899 1.552135 25 6 0 1.408442 2.834616 2.575010 26 6 0 0.375000 1.918826 2.472038 27 6 0 -0.475440 1.937131 1.331154 28 5 0 0.549548 0.203834 -3.316125 29 1 0 -3.334723 -1.891775 -0.930487 30 1 0 -3.219309 -3.004441 -3.125815 31 1 0 -1.120840 -4.059584 -3.921584 32 1 0 1.364656 -0.597174 -2.840141 33 1 0 0.920835 -4.013630 -2.522142 34 1 0 0.588148 0.233884 -4.516193 35 1 0 0.765132 1.315207 -2.818793 36 1 0 -0.577200 -0.151359 -2.924547 37 1 0 2.729447 -3.817215 -0.556032 38 1 0 3.948341 -3.510870 1.580865 39 1 0 2.877612 -2.325109 3.483053 40 1 0 0.592273 -1.419533 3.296546 41 1 0 -3.884824 0.553016 -0.804874 42 1 0 -4.277913 1.777573 -2.903762 43 1 0 -2.760457 3.600250 -3.631519 44 1 0 -0.796240 4.224023 -2.258888 45 1 0 1.056578 4.551538 -0.363622 46 1 0 2.469385 4.499815 1.673687 47 1 0 2.028870 2.839225 3.468076 48 1 0 0.181215 1.222671 3.283010 49 6 0 -2.322049 -0.518058 3.653679 50 6 0 -4.011608 -0.802320 1.942008 51 6 0 -3.861518 -0.333056 3.429187 52 8 0 2.692427 0.635990 -0.442929 53 6 0 3.473831 1.383911 -1.419192 54 6 0 3.554312 0.485702 0.717656 55 6 0 4.920539 0.883910 -1.250107 56 1 0 3.038152 1.187208 -2.396963 57 1 0 3.375018 2.448970 -1.179631 58 6 0 4.925550 0.160542 0.124246 59 1 0 3.550249 1.432239 1.269401 60 1 0 3.135365 -0.304553 1.339821 61 1 0 5.623525 1.721514 -1.277973 62 1 0 5.193657 0.195797 -2.054501 63 1 0 5.735609 0.498686 0.777065 64 1 0 5.027202 -0.920310 -0.007720 65 1 0 -2.098995 -1.510842 4.063357 66 1 0 -4.490543 -0.880826 4.141685 67 1 0 -4.247387 -1.871850 1.885152 68 1 0 -4.123510 0.727668 3.511799 69 1 0 -1.853335 0.232971 4.296052 70 1 0 -4.754006 -0.254190 1.355236 71 60 0 0.236784 0.076018 -0.694283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1161564 0.1067303 0.0930149 Leave Link 202 at Tue Jul 8 21:03:18 2008, MaxMem= 6291456 cpu: 0.1 (Enter /usr/local/bin/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.10904 -19.20137 -10.24831 -10.24694 -10.20181 Alpha occ. eigenvalues -- -10.20110 -10.19403 -10.19308 -10.19041 -10.19017 Alpha occ. eigenvalues -- -10.19011 -10.18985 -10.18858 -10.18776 -10.18759 Alpha occ. eigenvalues -- -10.18729 -10.18688 -10.18653 -10.18466 -10.18370 Alpha occ. eigenvalues -- -10.18354 -10.18328 -10.18211 -10.18122 -10.17949 Alpha occ. eigenvalues -- -10.17850 -10.17844 -10.17778 -10.17450 -10.17400 Alpha occ. eigenvalues -- -10.17355 -10.15543 -10.15524 -10.15232 -10.15105 Alpha occ. eigenvalues -- -6.66160 -5.26182 -3.62054 -3.62013 -3.61987 Alpha occ. eigenvalues -- -1.66018 -1.07468 -0.93227 -0.92483 -0.91945 Alpha occ. eigenvalues -- -0.87926 -0.87157 -0.83711 -0.83647 -0.80267 Alpha occ. eigenvalues -- -0.79467 -0.79233 -0.77886 -0.76242 -0.76131 Alpha occ. eigenvalues -- -0.76011 -0.74042 -0.73892 -0.70780 -0.70713 Alpha occ. eigenvalues -- -0.67651 -0.66868 -0.64606 -0.63130 -0.62724 Alpha occ. eigenvalues -- -0.62681 -0.61581 -0.58607 -0.58262 -0.58218 Alpha occ. eigenvalues -- -0.57028 -0.56724 -0.56180 -0.55849 -0.53069 Alpha occ. eigenvalues -- -0.51641 -0.51471 -0.50348 -0.49719 -0.49048 Alpha occ. eigenvalues -- -0.48899 -0.48756 -0.47905 -0.46972 -0.46075 Alpha occ. eigenvalues -- -0.45037 -0.44750 -0.44312 -0.44150 -0.43953 Alpha occ. eigenvalues -- -0.43513 -0.42843 -0.42351 -0.42011 -0.41929 Alpha occ. eigenvalues -- -0.41505 -0.41307 -0.40758 -0.40595 -0.40039 Alpha occ. eigenvalues -- -0.39712 -0.38717 -0.37965 -0.37667 -0.37028 Alpha occ. eigenvalues -- -0.36913 -0.36363 -0.35484 -0.35371 -0.35126 Alpha occ. eigenvalues -- -0.35001 -0.34812 -0.34450 -0.33475 -0.33208 Alpha occ. eigenvalues -- -0.33016 -0.32734 -0.32567 -0.31417 -0.31251 Alpha occ. eigenvalues -- -0.30720 -0.30295 -0.29339 -0.29260 -0.29009 Alpha occ. eigenvalues -- -0.28688 -0.27638 -0.27437 -0.26109 -0.25634 Alpha occ. eigenvalues -- -0.25039 -0.21938 -0.21547 -0.18864 -0.16871 Alpha virt. eigenvalues -- -0.05210 -0.02760 -0.02168 -0.02031 -0.01060 Alpha virt. eigenvalues -- 0.01432 0.01593 0.01906 0.02216 0.02705 Alpha virt. eigenvalues -- 0.04516 0.04571 0.04795 0.04973 0.05449 Alpha virt. eigenvalues -- 0.05660 0.06510 0.06659 0.08366 0.09073 Alpha virt. eigenvalues -- 0.09407 0.09612 0.10164 0.10623 0.11273 Alpha virt. eigenvalues -- 0.11656 0.11902 0.12399 0.12736 0.12824 Alpha virt. eigenvalues -- 0.13166 0.13430 0.13827 0.14232 0.14791 Alpha virt. eigenvalues -- 0.15122 0.15408 0.15587 0.15752 0.16095 Alpha virt. eigenvalues -- 0.16498 0.16686 0.17392 0.17427 0.17599 Alpha virt. eigenvalues -- 0.17880 0.18102 0.18206 0.18518 0.18994 Alpha virt. eigenvalues -- 0.19153 0.19361 0.20011 0.20570 0.20796 Alpha virt. eigenvalues -- 0.20805 0.21603 0.21869 0.22158 0.22419 Alpha virt. eigenvalues -- 0.23347 0.23755 0.23980 0.24837 0.25337 Alpha virt. eigenvalues -- 0.25451 0.25742 0.25974 0.26098 0.26321 Alpha virt. eigenvalues -- 0.26450 0.26559 0.26641 0.27945 0.28284 Alpha virt. eigenvalues -- 0.28690 0.29360 0.29598 0.30111 0.30875 Alpha virt. eigenvalues -- 0.31084 0.31324 0.31446 0.31938 0.32391 Alpha virt. eigenvalues -- 0.33186 0.33390 0.35196 0.36364 0.37355 Alpha virt. eigenvalues -- 0.38051 0.38835 0.39496 0.39775 0.40638 Alpha virt. eigenvalues -- 0.41718 0.41790 0.42534 0.43983 0.45113 Alpha virt. eigenvalues -- 0.47156 0.49269 0.50141 0.50425 0.50963 Alpha virt. eigenvalues -- 0.51285 0.52117 0.52644 0.53495 0.53818 Alpha virt. eigenvalues -- 0.54173 0.54485 0.54616 0.54808 0.55103 Alpha virt. eigenvalues -- 0.55142 0.55611 0.55795 0.56012 0.56630 Alpha virt. eigenvalues -- 0.56751 0.57523 0.57862 0.58388 0.58776 Alpha virt. eigenvalues -- 0.59192 0.59652 0.59849 0.60382 0.60442 Alpha virt. eigenvalues -- 0.60636 0.60926 0.61417 0.61672 0.61781 Alpha virt. eigenvalues -- 0.62326 0.62547 0.63011 0.63452 0.63506 Alpha virt. eigenvalues -- 0.63729 0.64209 0.64564 0.64697 0.65009 Alpha virt. eigenvalues -- 0.65821 0.66270 0.66989 0.67093 0.67369 Alpha virt. eigenvalues -- 0.67794 0.69027 0.69520 0.69952 0.70602 Alpha virt. eigenvalues -- 0.70953 0.71550 0.71922 0.72448 0.72770 Alpha virt. eigenvalues -- 0.73124 0.73801 0.74293 0.75122 0.75386 Alpha virt. eigenvalues -- 0.76609 0.77379 0.77638 0.78098 0.78793 Alpha virt. eigenvalues -- 0.79377 0.79858 0.81036 0.81317 0.81674 Alpha virt. eigenvalues -- 0.81955 0.82422 0.82999 0.83498 0.83607 Alpha virt. eigenvalues -- 0.84074 0.84313 0.84424 0.84771 0.85061 Alpha virt. eigenvalues -- 0.85377 0.85771 0.85943 0.86486 0.86635 Alpha virt. eigenvalues -- 0.86771 0.86895 0.87317 0.87667 0.88305 Alpha virt. eigenvalues -- 0.88386 0.88922 0.89261 0.89505 0.89593 Alpha virt. eigenvalues -- 0.89885 0.90235 0.90578 0.91235 0.91513 Alpha virt. eigenvalues -- 0.91821 0.92587 0.93002 0.93515 0.94092 Alpha virt. eigenvalues -- 0.94678 0.95201 0.95626 0.96074 0.96461 Alpha virt. eigenvalues -- 0.96961 0.97265 0.97930 0.98102 0.98618 Alpha virt. eigenvalues -- 0.99401 0.99685 1.00808 1.00918 1.01460 Alpha virt. eigenvalues -- 1.01968 1.02204 1.03199 1.03908 1.04278 Alpha virt. eigenvalues -- 1.05205 1.05782 1.06101 1.06266 1.07039 Alpha virt. eigenvalues -- 1.08499 1.09749 1.10640 1.10808 1.11622 Alpha virt. eigenvalues -- 1.12639 1.13650 1.14150 1.14387 1.15453 Alpha virt. eigenvalues -- 1.16773 1.17688 1.17737 1.18394 1.18781 Alpha virt. eigenvalues -- 1.19100 1.20274 1.20798 1.21345 1.21646 Alpha virt. eigenvalues -- 1.22402 1.22633 1.23667 1.24076 1.26591 Alpha virt. eigenvalues -- 1.27179 1.27385 1.27835 1.28551 1.29961 Alpha virt. eigenvalues -- 1.30200 1.31470 1.32032 1.32769 1.33710 Alpha virt. eigenvalues -- 1.34583 1.35118 1.35441 1.37997 1.38531 Alpha virt. eigenvalues -- 1.39491 1.41079 1.41441 1.41728 1.42423 Alpha virt. eigenvalues -- 1.43144 1.43493 1.44561 1.44688 1.44969 Alpha virt. eigenvalues -- 1.46245 1.46610 1.47145 1.47666 1.47908 Alpha virt. eigenvalues -- 1.48566 1.48971 1.49222 1.49378 1.49698 Alpha virt. eigenvalues -- 1.50415 1.50558 1.51144 1.51424 1.51712 Alpha virt. eigenvalues -- 1.52424 1.53079 1.53883 1.54373 1.55509 Alpha virt. eigenvalues -- 1.56103 1.56970 1.59440 1.61709 1.62664 Alpha virt. eigenvalues -- 1.63614 1.63999 1.66237 1.67041 1.68096 Alpha virt. eigenvalues -- 1.70050 1.71521 1.72106 1.76442 1.77432 Alpha virt. eigenvalues -- 1.77917 1.78687 1.79227 1.80312 1.80827 Alpha virt. eigenvalues -- 1.81399 1.82091 1.82415 1.82737 1.83122 Alpha virt. eigenvalues -- 1.83458 1.85237 1.85450 1.85948 1.86499 Alpha virt. eigenvalues -- 1.86943 1.87409 1.88215 1.88483 1.89908 Alpha virt. eigenvalues -- 1.90590 1.91627 1.91975 1.93067 1.93460 Alpha virt. eigenvalues -- 1.94046 1.94342 1.94578 1.95262 1.95811 Alpha virt. eigenvalues -- 1.96400 1.96698 1.97334 1.97584 1.99209 Alpha virt. eigenvalues -- 2.00061 2.00154 2.00496 2.01354 2.01763 Alpha virt. eigenvalues -- 2.02336 2.03062 2.04291 2.04351 2.04527 Alpha virt. eigenvalues -- 2.05438 2.08010 2.08587 2.08673 2.08954 Alpha virt. eigenvalues -- 2.09775 2.11135 2.11752 2.11910 2.12819 Alpha virt. eigenvalues -- 2.13277 2.13557 2.14738 2.15557 2.16869 Alpha virt. eigenvalues -- 2.17032 2.18304 2.19062 2.19252 2.21058 Alpha virt. eigenvalues -- 2.21553 2.22081 2.22671 2.22847 2.23399 Alpha virt. eigenvalues -- 2.25091 2.25340 2.25500 2.25727 2.25890 Alpha virt. eigenvalues -- 2.27499 2.28440 2.28847 2.29204 2.29500 Alpha virt. eigenvalues -- 2.29798 2.31115 2.31590 2.31904 2.34512 Alpha virt. eigenvalues -- 2.36356 2.37027 2.38426 2.38907 2.39119 Alpha virt. eigenvalues -- 2.39820 2.42427 2.43020 2.45497 2.45722 Alpha virt. eigenvalues -- 2.46161 2.48547 2.49056 2.51614 2.53503 Alpha virt. eigenvalues -- 2.53904 2.54039 2.54165 2.55899 2.56170 Alpha virt. eigenvalues -- 2.57721 2.62601 2.63007 2.63075 2.64650 Alpha virt. eigenvalues -- 2.65065 2.65663 2.66382 2.67781 2.68059 Alpha virt. eigenvalues -- 2.68281 2.68612 2.69490 2.69919 2.70315 Alpha virt. eigenvalues -- 2.70795 2.71508 2.71925 2.72896 2.73618 Alpha virt. eigenvalues -- 2.74422 2.75621 2.78261 2.83296 2.83485 Alpha virt. eigenvalues -- 2.85386 2.85979 2.86578 2.89680 2.92106 Alpha virt. eigenvalues -- 2.92542 2.95817 2.97993 2.98484 3.00989 Alpha virt. eigenvalues -- 3.02953 3.11748 3.14249 3.30121 3.30608 Alpha virt. eigenvalues -- 3.33358 3.34467 3.47766 3.48356 3.67248 Alpha virt. eigenvalues -- 4.19368 4.22487 21.47938 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Si 0.671801 2 C -0.325060 3 C 0.005051 4 C -0.170225 5 C -0.122980 6 C -0.138798 7 C -0.146613 8 C 0.023840 9 C 0.017477 10 C -0.163597 11 C -0.159708 12 C -0.152242 13 C -0.183530 14 C 0.033799 15 C -0.316169 16 C 0.016721 17 C -0.169396 18 C -0.125229 19 C -0.139882 20 C -0.149058 21 C 0.029535 22 C 0.011567 23 C -0.165612 24 C -0.159661 25 C -0.140879 26 C -0.176862 27 C 0.019980 28 B -0.242026 29 H 0.142686 30 H 0.128973 31 H 0.128087 32 H -0.007341 33 H 0.131274 34 H -0.064708 35 H -0.016972 36 H 0.010834 37 H 0.134114 38 H 0.123483 39 H 0.125582 40 H 0.144462 41 H 0.137310 42 H 0.127792 43 H 0.127256 44 H 0.129643 45 H 0.132741 46 H 0.121695 47 H 0.124099 48 H 0.141181 49 C -0.490324 50 C -0.488884 51 C -0.297022 52 O -0.557818 53 C -0.044506 54 C -0.058486 55 C -0.311739 56 H 0.223690 57 H 0.169467 58 C -0.297452 59 H 0.171040 60 H 0.205752 61 H 0.156656 62 H 0.171665 63 H 0.154800 64 H 0.172115 65 H 0.154193 66 H 0.137793 67 H 0.156478 68 H 0.155366 69 H 0.145449 70 H 0.148741 71 Nd 0.718592 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 0.671801 2 C -0.325060 3 C 0.005051 4 C -0.027539 5 C 0.005992 6 C -0.010712 7 C -0.015340 8 C 0.023840 9 C 0.017477 10 C -0.029483 11 C -0.036226 12 C -0.026659 13 C -0.039067 14 C 0.033799 15 C -0.316169 16 C 0.016721 17 C -0.032086 18 C 0.002562 19 C -0.012625 20 C -0.019415 21 C 0.029535 22 C 0.011567 23 C -0.032871 24 C -0.037965 25 C -0.016781 26 C -0.035681 27 C 0.019980 28 B -0.320213 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 C -0.190683 50 C -0.183664 51 C -0.003863 52 O -0.557818 53 C 0.348651 54 C 0.318306 55 C 0.016582 56 H 0.000000 57 H 0.000000 58 C 0.029464 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 Nd 0.718592 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 14758.2068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0200 Y= 0.9527 Z= 2.1736 Tot= 5.5527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -218.9506 YY= -247.9747 ZZ= -254.9248 XY= 6.6754 XZ= 7.4178 YZ= 0.3530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.6661 YY= -7.3580 ZZ= -14.3081 XY= 6.6754 XZ= 7.4178 YZ= 0.3530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 124.0678 YYY= 40.7120 ZZZ= 40.5059 XYY= 59.2461 XXY= 4.7750 XXZ= -32.3507 XZZ= 8.2302 YZZ= -5.5825 YYZ= -59.7361 XYZ= 5.1047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7705.4536 YYYY= -7165.8442 ZZZZ= -5626.9554 XXXY= 112.2366 XXXZ= 75.4667 YYYX= 65.5690 YYYZ= 0.8103 ZZZX= 142.9513 ZZZY= 33.3172 XXYY= -2475.4797 XXZZ= -2155.3576 YYZZ= -1989.4091 XXYZ= -19.1575 YYXZ= 24.9323 ZZXY= 14.4460 N-N= 4.463854787647D+03 E-N=-1.287819484310D+04 KE= 1.667486405894D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 8 21:03:21 2008, MaxMem= 6291456 cpu: 2.5 (Enter /usr/local/bin/g03/l9999.exe) Test job not archived. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\Gen\C33H34B1Nd1O1Si1\GUILLAUME\08-Jul -2008\0\\#P B3LYP/GEN PSEUDO=READ OPT FREQ IOP(4/5=2,4/11=1) GFINPUT\\ cbutSiFlu2NdBH4THF\\0,1\Si,-0.0008997312,-2.1802480344,-1.7735123\C,-0 .0164635985,-2.2017061571,0.0996031626\C,1.1424914444,-2.1883997794,0. 9721029138\C,2.5183102953,-2.4389545211,0.7152113397\C,3.4302335544,-2 .373506888,1.7530664256\C,3.0292214724,-2.0398501445,3.0698269779\C,1. 7032126038,-1.7695280389,3.3535668714\C,0.7459674393,-1.8353696079,2.3 173099686\C,-0.6907068089,-1.6803530771,2.3127197013\C,-1.6199346376,- 1.4468098892,3.3506484098\C,-2.9760266051,-1.4776560518,3.0710648219\C ,-3.432520808,-1.7260536644,1.7508671366\C,-2.5463462884,-1.9338429994 ,0.7078387383\C,-1.1466311489,-1.9389269795,0.9618625476\C,0.266935463 4,-0.3661353961,-2.1639465109\C,1.5360928633,0.3376262486,-2.184659500 5\C,2.8770903877,-0.1342204219,-2.22246966\C,3.9213251627,0.7715511088 ,-2.2524484054\C,3.6898628218,2.1690591419,-2.2293238384\C,2.401126252 4,2.6655092006,-2.1735557714\C,1.3129745556,1.7656077929,-2.1455360675 \C,-0.1154834112,1.9757926821,-2.1398470643\C,-0.8990661437,3.15051916 73,-2.1745175065\C,-2.2790429048,3.0486016222,-2.2345128613\C,-2.90420 05346,1.7763333322,-2.2493751448\C,-2.1642312077,0.6066646383,-2.20942 39155\C,-0.7428324764,0.6694071874,-2.1795842444\B,2.2182354913,1.8168 47097,1.7659928715\H,2.8436924654,-2.7200517107,-0.2823624512\H,4.4778 55373,-2.5858633629,1.5567455183\H,3.7730268385,-1.9952029217,3.859891 7738\H,1.339279751,1.4222759263,2.5433771295\H,1.3971050957,-1.5179301 359,4.3660452075\H,3.1227205278,2.3606225862,2.3393787649\H,1.68922448 15,2.5580106177,0.929459275\H,2.630568294,0.8174927618,1.1492855709\H, -1.2710620868,-1.2810141705,4.367332102\H,-3.6989801421,-1.3291213192, 3.8685553507\H,-4.5020841586,-1.7662585647,1.558848582\H,-2.9174774523 ,-2.1534962395,-0.2895817286\H,3.0780282132,-1.2003548329,-2.265038366 1\H,4.9435145558,0.4053024294,-2.2998977702\H,4.5342474815,2.851687746 1,-2.2535150189\H,2.2241906313,3.7382021016,-2.158184702\H,-0.41799248 08,4.126130531,-2.182980981\H,-2.8891053009,3.9464250703,-2.2860950831 \H,-3.9883182015,1.7187539455,-2.3117671699\H,-2.6647445998,-0.3563555 109,-2.2534560225\C,-1.3556706209,-3.0876111654,-2.7637803346\C,1.0407 537748,-3.4374072623,-2.7584734117\C,-0.2088194874,-3.6285938416,-3.68 39206004\O,-1.3653638045,2.021122031,1.3786522361\C,-1.109120321,3.388 1041123,1.8131250305\C,-2.8083640299,1.8560827204,1.432522152\C,-2.152 2342214,3.6673255774,2.9110791342\H,-0.0750453703,3.4287807842,2.15013 75968\H,-1.239270812,4.0437654645,0.944405056\C,-3.2145585624,2.548278 7496,2.7340713929\H,-3.2393762887,2.3392946061,0.5487209628\H,-3.01956 13374,0.7875001206,1.4072942346\H,-2.581238484,4.6662478736,2.79001793 02\H,-1.6976444916,3.620572435,3.9042084676\H,-4.234944388,2.938810959 8,2.679246283\H,-3.1694003391,1.8371267288,3.563658206\H,-1.8072927584 ,-3.8974631893,-2.1777898955\H,-0.35864287,-4.6572616651,-4.0343123427 \H,1.2412361392,-4.341203819,-2.1705294851\H,-0.1141548267,-2.99272838 55,-4.5712271507\H,-2.154735492,-2.5522213394,-3.2845811202\H,1.961180 4237,-3.1511911651,-3.2749981569\Nd,0.387157753,0.4668625335,0.4195504 677\\Version=IA32L-G03RevC.02\State=1-A\HF=-1701.1517519\RMSD=6.044e-0 9\RMSF=2.334e-05\Dipole=-1.9145878,0.9199489,0.5104767\PG=C01 [X(C33H3 4B1Nd1O1Si1)]\\@ __________________________________________________________________________________ Gaussian input file for: [Methylphenylbis(9-fluorenyl)silanediyl](borohydrido)neodymium(tetrahydrofurane) (3d) %Chk=GCG243.chk #p b3lyp/gen pseudo=read opt iop(4/5=2,4/11=1) gfinput PhMeSiFlu2NdBH4THF 0 1 Si C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 C 4 B4 3 A3 2 D2 C 5 B5 4 A4 3 D3 C 6 B6 5 A5 4 D4 C 7 B7 6 A6 5 D5 C 8 B8 7 A7 6 D6 C 9 B9 8 A8 7 D7 C 10 B10 9 A9 8 D8 C 11 B11 10 A10 9 D9 C 12 B12 11 A11 10 D10 C 13 B13 12 A12 11 D11 C 1 B14 2 A13 14 D12 C 15 B15 1 A14 2 D13 C 16 B16 15 A15 1 D14 C 17 B17 16 A16 15 D15 C 18 B18 17 A17 16 D16 C 19 B19 18 A18 17 D17 C 20 B20 19 A19 18 D18 C 21 B21 20 A20 19 D19 C 22 B22 21 A21 20 D20 C 23 B23 22 A22 21 D21 C 24 B24 23 A23 22 D22 C 25 B25 24 A24 23 D23 C 26 B26 25 A25 24 D24 B 7 B27 6 A26 5 D25 H 4 B28 3 A27 2 D26 H 5 B29 4 A28 3 D27 H 6 B30 5 A29 4 D28 H 28 B31 7 A30 6 D29 H 7 B32 6 A31 5 D30 H 28 B33 7 A32 6 D31 H 28 B34 7 A33 6 D32 H 28 B35 7 A34 6 D33 H 10 B36 9 A35 8 D34 H 11 B37 10 A36 9 D35 H 12 B38 11 A37 10 D36 H 13 B39 12 A38 11 D37 H 17 B40 16 A39 15 D38 H 18 B41 17 A40 16 D39 H 19 B42 18 A41 17 D40 H 20 B43 19 A42 18 D41 H 23 B44 22 A43 21 D42 H 24 B45 23 A44 22 D43 H 25 B46 24 A45 23 D44 H 26 B47 25 A46 24 D45 C 1 B48 2 A47 14 D46 O 28 B49 7 A48 6 D47 C 50 B50 28 A49 7 D48 C 50 B51 28 A50 7 D49 C 51 B52 50 A51 28 D50 H 51 B53 50 A52 28 D51 H 51 B54 50 A53 28 D52 C 52 B55 50 A54 28 D53 H 52 B56 50 A55 28 D54 H 52 B57 50 A56 28 D55 H 53 B58 51 A57 50 D56 H 53 B59 51 A58 50 D57 H 56 B60 52 A59 50 D58 H 56 B61 52 A60 50 D59 H 49 B62 1 A61 2 D60 Nd 50 B63 28 A62 7 D61 H 49 B64 1 A63 2 D62 H 49 B65 1 A64 2 D63 C 1 B66 2 A65 14 D64 C 67 B67 1 A66 2 D65 C 67 B68 1 A67 2 D66 C 68 B69 67 A68 1 D67 H 68 B70 67 A69 1 D68 C 69 B71 67 A70 1 D69 H 69 B72 67 A71 1 D70 C 70 B73 68 A72 67 D71 H 70 B74 68 A73 67 D72 H 72 B75 69 A74 67 D73 H 74 B76 70 A75 68 D74 B1 1.89020726 B2 1.45658341 B3 1.42355937 B4 1.38299398 B5 1.41511675 B6 1.38152685 B7 1.41223682 B8 1.44223738 B9 1.41268301 B10 1.38391215 B11 1.41779294 B12 1.38430013 B13 1.42539313 B14 1.89426714 B15 1.45695193 B16 1.42368748 B17 1.38273380 B18 1.41550346 B19 1.38136688 B20 1.41214696 B21 1.44127175 B22 1.41214144 B23 1.38433300 B24 1.41638039 B25 1.38499959 B26 1.42445001 B27 3.94016335 B28 1.08317764 B29 1.08684300 B30 1.08596238 B31 1.23694307 B32 1.08723364 B33 1.20148587 B34 1.23667462 B35 1.24481969 B36 1.08761797 B37 1.08653350 B38 1.08748922 B39 1.08393306 B40 1.08299910 B41 1.08690215 B42 1.08601877 B43 1.08733573 B44 1.08779184 B45 1.08661037 B46 1.08747452 B47 1.08378562 B48 1.91050269 B49 3.58924063 B50 1.46639181 B51 1.45403197 B52 1.54433911 B53 1.08906079 B54 1.09342191 B55 1.52090073 B56 1.09602126 B57 1.08955957 B58 1.09460757 B59 1.09324943 B60 1.09410412 B61 1.09527063 B62 1.07000000 B63 2.53353956 B64 1.07000000 B65 1.07000000 B66 1.94000000 B67 1.39482907 B68 1.39513795 B69 1.39516000 B70 1.09961031 B71 1.39482508 B72 1.09976099 B73 1.39471206 B74 1.09965530 B75 1.09968011 B76 1.09968019 A1 127.09714337 A2 132.38993145 A3 120.08805782 A4 121.63513390 A5 120.19284053 A6 119.42921119 A7 131.44915503 A8 131.48842979 A9 119.54012973 A10 120.15830806 A11 121.56787274 A12 120.08420769 A13 101.79555621 A14 126.49030387 A15 132.22657470 A16 120.06819641 A17 121.62445871 A18 120.18557524 A19 119.40306460 A20 131.45944535 A21 131.33257893 A22 119.58191969 A23 120.00558698 A24 121.64113624 A25 120.29293178 A26 88.28924356 A27 120.40548430 A28 119.17375639 A29 119.65356234 A30 46.66818412 A31 120.51044173 A32 109.58164938 A33 138.00208628 A34 64.82110853 A35 119.96696341 A36 120.16769424 A37 119.17432247 A38 119.61009776 A39 120.42924939 A40 119.19327896 A41 119.66546245 A42 120.51440541 A43 119.85794604 A44 120.24423241 A45 119.28694366 A46 119.28736254 A47 112.84422068 A48 87.51822766 A49 78.49577121 A50 169.16836709 A51 106.02227051 A52 106.46917321 A53 108.29481515 A54 103.35384279 A55 108.66372523 A56 107.55037570 A57 110.46054645 A58 111.74756002 A59 112.61187414 A60 109.64877146 A61 109.47122063 A62 47.40533160 A63 109.47122063 A64 109.47122063 A65 113.38682347 A66 120.00799702 A67 119.99197526 A68 119.99845680 A69 120.00431986 A70 120.00470467 A71 119.98395077 A72 120.00863221 A73 119.98077039 A74 120.02485852 A75 120.01279489 D1 -16.06153334 D2 -179.21127123 D3 -0.95812811 D4 0.06121204 D5 0.25746949 D6 176.40920900 D7 -1.91107238 D8 -173.56379621 D9 -0.88602979 D10 -0.34306180 D11 1.98793223 D12 84.82504192 D13 81.91909324 D14 15.59689109 D15 179.17614461 D16 0.88673387 D17 0.01207898 D18 -0.26561189 D19 -177.17285234 D20 0.62380158 D21 176.30918865 D22 0.59728786 D23 -0.15040388 D24 -1.34562562 D25 -78.09652817 D26 -1.57293346 D27 178.84838499 D28 -179.75290427 D29 -157.44948978 D30 179.84022839 D31 -54.80000123 D32 136.45147237 D33 49.32439847 D34 4.28175564 D35 178.22959293 D36 178.99690678 D37 178.41200109 D38 1.48741122 D39 -178.90314400 D40 179.91884166 D41 -179.82214335 D42 -1.91723704 D43 -178.49279141 D44 -179.04905063 D45 -178.17277557 D46 -154.24577227 D47 161.84678832 D48 137.32440668 D49 9.55318535 D50 -154.01152987 D51 -32.34753669 D52 85.01290778 D53 89.05811606 D54 -151.45848752 D55 -32.67245387 D56 -109.72838193 D57 130.37663415 D58 161.90976730 D59 -77.35558018 D60 -56.35173093 D61 -63.08303640 D62 63.64826907 D63 -176.35173093 D64 -36.03972400 D65 144.81286826 D66 -35.21283849 D67 179.98917535 D68 -0.00555025 D69 179.98809595 D70 0.00000000 D71 0.03234809 D72 179.95324796 D73 -179.95632569 D74 179.96185208 H C O B Si 0 6-31g* **** Nd 0 mwb49 **** Nd 0 mwb49 __________________________________________________________________________________ Optimized coordinates for: [Methylphenylbis(9-fluorenyl)silanediyl](borohydrido)neodymium(tetrahydrofurane) (3d) Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.100786D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8856 -DE/DX = 0.0 ! ! R2 R(1,15) 1.8838 -DE/DX = 0.0001 ! ! R3 R(1,49) 1.8987 -DE/DX = 0.0 ! ! R4 R(1,67) 1.8962 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4567 -DE/DX = 0.0 ! ! R6 R(2,14) 1.4518 -DE/DX = 0.0 ! ! R7 R(2,64) 2.7214 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4234 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4459 -DE/DX = 0.0 ! ! R10 R(3,64) 2.8221 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3832 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0834 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4149 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,7) 1.382 -DE/DX = 0.0 ! ! R16 R(6,31) 1.086 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4118 -DE/DX = 0.0 ! ! R18 R(7,33) 1.0873 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4429 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4126 -DE/DX = 0.0 ! ! R21 R(9,14) 1.4487 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3844 -DE/DX = 0.0 ! ! R23 R(10,37) 1.0876 -DE/DX = 0.0 ! ! R24 R(11,12) 1.4177 -DE/DX = 0.0 ! ! R25 R(11,38) 1.0867 -DE/DX = 0.0 ! ! R26 R(12,13) 1.384 -DE/DX = 0.0 ! ! R27 R(12,39) 1.0874 -DE/DX = 0.0 ! ! R28 R(13,14) 1.4246 -DE/DX = 0.0 ! ! R29 R(13,40) 1.0841 -DE/DX = 0.0 ! ! R30 R(14,64) 2.8921 -DE/DX = 0.0 ! ! R31 R(15,16) 1.456 -DE/DX = 0.0 ! ! R32 R(15,27) 1.4518 -DE/DX = 0.0 ! ! R33 R(15,64) 2.7188 -DE/DX = 0.0 ! ! R34 R(16,17) 1.4232 -DE/DX = 0.0 ! ! R35 R(16,21) 1.4455 -DE/DX = 0.0 ! ! R36 R(16,64) 2.8711 -DE/DX = 0.0 ! ! R37 R(17,18) 1.3826 -DE/DX = 0.0 ! ! R38 R(17,41) 1.0836 -DE/DX = 0.0 ! ! R39 R(18,19) 1.4157 -DE/DX = 0.0 ! ! R40 R(18,42) 1.0869 -DE/DX = 0.0 ! ! R41 R(19,20) 1.3816 -DE/DX = 0.0 ! ! R42 R(19,43) 1.0861 -DE/DX = 0.0 ! ! R43 R(20,21) 1.4118 -DE/DX = 0.0 ! ! R44 R(20,44) 1.0874 -DE/DX = 0.0 ! ! R45 R(21,22) 1.4416 -DE/DX = 0.0 ! ! R46 R(22,23) 1.412 -DE/DX = 0.0 ! ! R47 R(22,27) 1.4493 -DE/DX = 0.0 ! ! R48 R(23,24) 1.3844 -DE/DX = 0.0 ! ! R49 R(23,45) 1.0879 -DE/DX = 0.0 ! ! R50 R(24,25) 1.4168 -DE/DX = 0.0 ! ! R51 R(24,46) 1.0868 -DE/DX = 0.0 ! ! R52 R(25,26) 1.3852 -DE/DX = 0.0 ! ! R53 R(25,47) 1.0875 -DE/DX = 0.0 ! ! R54 R(26,27) 1.4246 -DE/DX = 0.0 ! ! R55 R(26,48) 1.0843 -DE/DX = 0.0 ! ! R56 R(27,64) 2.8258 -DE/DX = 0.0001 ! ! R57 R(28,32) 1.2377 -DE/DX = 0.0 ! ! R58 R(28,34) 1.2012 -DE/DX = 0.0 ! ! R59 R(28,35) 1.2359 -DE/DX = 0.0 ! ! R60 R(28,36) 1.245 -DE/DX = 0.0 ! ! R61 R(28,64) 2.6411 -DE/DX = 0.0 ! ! R62 R(32,64) 2.5163 -DE/DX = 0.0 ! ! R63 R(35,64) 2.5038 -DE/DX = 0.0 ! ! R64 R(36,64) 2.3884 -DE/DX = 0.0001 ! ! R65 R(49,63) 1.0922 -DE/DX = 0.0 ! ! R66 R(49,65) 1.0968 -DE/DX = 0.0 ! ! R67 R(49,66) 1.0967 -DE/DX = 0.0 ! ! R68 R(50,51) 1.4681 -DE/DX = 0.0002 ! ! R69 R(50,52) 1.4613 -DE/DX = 0.0001 ! ! R70 R(50,64) 2.5231 -DE/DX = 0.0001 ! ! R71 R(51,53) 1.53 -DE/DX = 0.0 ! ! R72 R(51,54) 1.0923 -DE/DX = 0.0 ! ! R73 R(51,55) 1.0915 -DE/DX = -0.0001 ! ! R74 R(52,56) 1.5233 -DE/DX = 0.0 ! ! R75 R(52,57) 1.0943 -DE/DX = -0.0001 ! ! R76 R(52,58) 1.0898 -DE/DX = 0.0 ! ! R77 R(53,56) 1.5363 -DE/DX = 0.0 ! ! R78 R(53,59) 1.0957 -DE/DX = 0.0 ! ! R79 R(53,60) 1.0938 -DE/DX = 0.0 ! ! R80 R(56,61) 1.094 -DE/DX = 0.0 ! ! R81 R(56,62) 1.0962 -DE/DX = 0.0 ! ! R82 R(67,68) 1.4076 -DE/DX = 0.0 ! ! R83 R(67,69) 1.408 -DE/DX = 0.0 ! ! R84 R(68,70) 1.3969 -DE/DX = 0.0 ! ! R85 R(68,71) 1.0879 -DE/DX = 0.0 ! ! R86 R(69,72) 1.3966 -DE/DX = 0.0 ! ! R87 R(69,73) 1.0882 -DE/DX = 0.0 ! ! R88 R(70,74) 1.3963 -DE/DX = 0.0 ! ! R89 R(70,75) 1.0873 -DE/DX = 0.0 ! ! R90 R(72,74) 1.3967 -DE/DX = 0.0 ! ! R91 R(72,76) 1.0873 -DE/DX = 0.0 ! ! R92 R(74,77) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,15) 102.6284 -DE/DX = 0.0 ! ! A2 A(2,1,49) 113.2521 -DE/DX = 0.0 ! ! A3 A(2,1,67) 112.7375 -DE/DX = 0.0 ! ! A4 A(15,1,49) 113.4602 -DE/DX = 0.0 ! ! A5 A(15,1,67) 112.2999 -DE/DX = 0.0 ! ! A6 A(49,1,67) 102.848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.3227 -DE/DX = 0.0 ! ! A8 A(1,2,14) 127.2417 -DE/DX = 0.0 ! ! A9 A(1,2,64) 95.8346 -DE/DX = 0.0 ! ! A10 A(3,2,14) 104.9696 -DE/DX = 0.0 ! ! A11 A(2,3,4) 132.2141 -DE/DX = 0.0 ! ! A12 A(2,3,8) 110.0949 -DE/DX = 0.0 ! ! A13 A(4,3,8) 117.6824 -DE/DX = 0.0 ! ! A14 A(4,3,64) 113.0508 -DE/DX = 0.0 ! ! A15 A(8,3,64) 82.8994 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.008 -DE/DX = 0.0 ! ! A17 A(3,4,29) 120.4046 -DE/DX = 0.0 ! ! A18 A(5,4,29) 119.5458 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.5938 -DE/DX = 0.0 ! ! A20 A(4,5,30) 119.2057 -DE/DX = 0.0 ! ! A21 A(6,5,30) 119.2004 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.2307 -DE/DX = 0.0 ! ! A23 A(5,6,31) 119.6562 -DE/DX = 0.0 ! ! A24 A(7,6,31) 120.1127 -DE/DX = 0.0 ! ! A25 A(6,7,8) 119.4398 -DE/DX = 0.0 ! ! A26 A(6,7,33) 120.4597 -DE/DX = 0.0 ! ! A27 A(8,7,33) 120.0986 -DE/DX = 0.0 ! ! A28 A(3,8,7) 121.0231 -DE/DX = 0.0 ! ! A29 A(3,8,9) 107.3419 -DE/DX = 0.0 ! ! A30 A(7,8,9) 131.5468 -DE/DX = 0.0 ! ! A31 A(8,9,10) 131.4066 -DE/DX = 0.0 ! ! A32 A(8,9,14) 107.3933 -DE/DX = 0.0 ! ! A33 A(10,9,14) 120.9538 -DE/DX = 0.0 ! ! A34 A(9,10,11) 119.4636 -DE/DX = 0.0 ! ! A35 A(9,10,37) 119.9923 -DE/DX = 0.0 ! ! A36 A(11,10,37) 120.5052 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.1961 -DE/DX = 0.0 ! ! A38 A(10,11,38) 120.1108 -DE/DX = 0.0 ! ! A39 A(12,11,38) 119.6905 -DE/DX = 0.0 ! ! A40 A(11,12,13) 121.6082 -DE/DX = 0.0 ! ! A41 A(11,12,39) 119.2006 -DE/DX = 0.0 ! ! A42 A(13,12,39) 119.1883 -DE/DX = 0.0 ! ! A43 A(12,13,14) 119.9589 -DE/DX = 0.0 ! ! A44 A(12,13,40) 119.8109 -DE/DX = 0.0 ! ! A45 A(14,13,40) 120.1123 -DE/DX = 0.0 ! ! A46 A(2,14,9) 110.0863 -DE/DX = 0.0 ! ! A47 A(2,14,13) 132.1406 -DE/DX = 0.0 ! ! A48 A(9,14,13) 117.7546 -DE/DX = 0.0 ! ! A49 A(9,14,64) 82.2187 -DE/DX = 0.0 ! ! A50 A(13,14,64) 118.0117 -DE/DX = 0.0 ! ! A51 A(1,15,16) 126.7787 -DE/DX = 0.0001 ! ! A52 A(1,15,27) 126.673 -DE/DX = 0.0 ! ! A53 A(1,15,64) 95.9634 -DE/DX = 0.0 ! ! A54 A(16,15,27) 104.9861 -DE/DX = 0.0 ! ! A55 A(15,16,17) 132.1508 -DE/DX = 0.0 ! ! A56 A(15,16,21) 110.1171 -DE/DX = 0.0 ! ! A57 A(17,16,21) 117.7305 -DE/DX = 0.0 ! ! A58 A(17,16,64) 115.5773 -DE/DX = 0.0 ! ! A59 A(21,16,64) 82.5596 -DE/DX = 0.0 ! ! A60 A(16,17,18) 119.976 -DE/DX = 0.0 ! ! A61 A(16,17,41) 120.3623 -DE/DX = 0.0 ! ! A62 A(18,17,41) 119.6197 -DE/DX = 0.0 ! ! A63 A(17,18,19) 121.6002 -DE/DX = 0.0 ! ! A64 A(17,18,42) 119.2336 -DE/DX = 0.0 ! ! A65 A(19,18,42) 119.1653 -DE/DX = 0.0 ! ! A66 A(18,19,20) 120.2373 -DE/DX = 0.0 ! ! A67 A(18,19,43) 119.6326 -DE/DX = 0.0 ! ! A68 A(20,19,43) 120.1301 -DE/DX = 0.0 ! ! A69 A(19,20,21) 119.4159 -DE/DX = 0.0 ! ! A70 A(19,20,44) 120.4551 -DE/DX = 0.0 ! ! A71 A(21,20,44) 120.1271 -DE/DX = 0.0 ! ! A72 A(16,21,20) 121.029 -DE/DX = 0.0 ! ! A73 A(16,21,22) 107.3845 -DE/DX = 0.0 ! ! A74 A(20,21,22) 131.5317 -DE/DX = 0.0 ! ! A75 A(21,22,23) 131.6123 -DE/DX = 0.0 ! ! A76 A(21,22,27) 107.3896 -DE/DX = 0.0 ! ! A77 A(23,22,27) 120.915 -DE/DX = 0.0 ! ! A78 A(22,23,24) 119.5387 -DE/DX = 0.0 ! ! A79 A(22,23,45) 119.9626 -DE/DX = 0.0 ! ! A80 A(24,23,45) 120.4766 -DE/DX = 0.0 ! ! A81 A(23,24,25) 120.1796 -DE/DX = 0.0 ! ! A82 A(23,24,46) 120.1363 -DE/DX = 0.0 ! ! A83 A(25,24,46) 119.6777 -DE/DX = 0.0 ! ! A84 A(24,25,26) 121.6113 -DE/DX = 0.0 ! ! A85 A(24,25,47) 119.236 -DE/DX = 0.0 ! ! A86 A(26,25,47) 119.1428 -DE/DX = 0.0 ! ! A87 A(25,26,27) 119.9594 -DE/DX = 0.0 ! ! A88 A(25,26,48) 119.8053 -DE/DX = 0.0 ! ! A89 A(27,26,48) 120.1508 -DE/DX = 0.0 ! ! A90 A(15,27,22) 110.0584 -DE/DX = 0.0 ! ! A91 A(15,27,26) 132.1878 -DE/DX = 0.0 ! ! A92 A(22,27,26) 117.7436 -DE/DX = 0.0 ! ! A93 A(22,27,64) 83.0945 -DE/DX = 0.0 ! ! A94 A(26,27,64) 112.9889 -DE/DX = 0.0001 ! ! A95 A(32,28,34) 112.2884 -DE/DX = 0.0 ! ! A96 A(32,28,35) 108.0472 -DE/DX = 0.0 ! ! A97 A(32,28,36) 106.9372 -DE/DX = 0.0 ! ! A98 A(34,28,35) 112.0137 -DE/DX = 0.0 ! ! A99 A(34,28,36) 110.5387 -DE/DX = 0.0 ! ! A100 A(35,28,36) 106.7258 -DE/DX = 0.0 ! ! A101 A(1,49,63) 116.4917 -DE/DX = -0.0001 ! ! A102 A(1,49,65) 108.4841 -DE/DX = 0.0001 ! ! A103 A(1,49,66) 108.7963 -DE/DX = 0.0 ! ! A104 A(63,49,65) 107.5907 -DE/DX = 0.0 ! ! A105 A(63,49,66) 107.7031 -DE/DX = 0.0 ! ! A106 A(65,49,66) 107.4353 -DE/DX = 0.0 ! ! A107 A(51,50,52) 109.795 -DE/DX = -0.0001 ! ! A108 A(51,50,64) 121.9772 -DE/DX = 0.0 ! ! A109 A(52,50,64) 128.1559 -DE/DX = 0.0001 ! ! A110 A(50,51,53) 105.5594 -DE/DX = 0.0 ! ! A111 A(50,51,54) 107.1452 -DE/DX = 0.0 ! ! A112 A(50,51,55) 108.04 -DE/DX = 0.0 ! ! A113 A(53,51,54) 113.0671 -DE/DX = 0.0 ! ! A114 A(53,51,55) 113.5567 -DE/DX = 0.0 ! ! A115 A(54,51,55) 109.1041 -DE/DX = 0.0 ! ! A116 A(50,52,56) 104.5411 -DE/DX = 0.0 ! ! A117 A(50,52,57) 108.0243 -DE/DX = 0.0 ! ! A118 A(50,52,58) 107.59 -DE/DX = 0.0 ! ! A119 A(56,52,57) 112.1638 -DE/DX = 0.0 ! ! A120 A(56,52,58) 114.3045 -DE/DX = 0.0 ! ! A121 A(57,52,58) 109.8081 -DE/DX = 0.0 ! ! A122 A(51,53,56) 102.9348 -DE/DX = 0.0 ! ! A123 A(51,53,59) 110.4713 -DE/DX = 0.0 ! ! A124 A(51,53,60) 111.7248 -DE/DX = 0.0 ! ! A125 A(56,53,59) 110.2322 -DE/DX = 0.0 ! ! A126 A(56,53,60) 113.2556 -DE/DX = 0.0 ! ! A127 A(59,53,60) 108.1793 -DE/DX = 0.0 ! ! A128 A(52,56,53) 101.9538 -DE/DX = 0.0 ! ! A129 A(52,56,61) 112.1499 -DE/DX = 0.0 ! ! A130 A(52,56,62) 110.3956 -DE/DX = 0.0 ! ! A131 A(53,56,61) 113.1722 -DE/DX = 0.0 ! ! A132 A(53,56,62) 110.7717 -DE/DX = 0.0 ! ! A133 A(61,56,62) 108.3239 -DE/DX = 0.0 ! ! A134 A(2,64,15) 65.4839 -DE/DX = 0.0 ! ! A135 A(2,64,16) 85.5948 -DE/DX = 0.0 ! ! A136 A(2,64,27) 84.2718 -DE/DX = 0.0 ! ! A137 A(2,64,28) 131.0815 -DE/DX = 0.0 ! ! A138 A(2,64,32) 121.4244 -DE/DX = 0.0 ! ! A139 A(2,64,35) 156.0113 -DE/DX = 0.0 ! ! A140 A(2,64,36) 108.0858 -DE/DX = 0.0 ! ! A141 A(2,64,50) 125.7498 -DE/DX = 0.0 ! ! A142 A(3,64,14) 47.6043 -DE/DX = 0.0 ! ! A143 A(3,64,15) 85.6898 -DE/DX = 0.0 ! ! A144 A(3,64,16) 93.5381 -DE/DX = 0.0 ! ! A145 A(3,64,27) 111.1664 -DE/DX = 0.0 ! ! A146 A(3,64,28) 100.7371 -DE/DX = 0.0 ! ! A147 A(3,64,32) 93.9861 -DE/DX = 0.0 ! ! A148 A(3,64,35) 127.0181 -DE/DX = 0.0 ! ! A149 A(3,64,36) 79.8965 -DE/DX = 0.0 ! ! A150 A(3,64,50) 135.1475 -DE/DX = -0.0001 ! ! A151 A(14,64,15) 84.1685 -DE/DX = 0.0 ! ! A152 A(14,64,16) 110.7149 -DE/DX = 0.0 ! ! A153 A(14,64,27) 90.0276 -DE/DX = 0.0 ! ! A154 A(14,64,28) 134.9216 -DE/DX = 0.0 ! ! A155 A(14,64,32) 111.7751 -DE/DX = 0.0 ! ! A156 A(14,64,35) 158.3588 -DE/DX = 0.0 ! ! A157 A(14,64,36) 124.9945 -DE/DX = 0.0 ! ! A158 A(14,64,50) 96.5422 -DE/DX = 0.0 ! ! A159 A(15,64,28) 130.8831 -DE/DX = 0.0 ! ! A160 A(15,64,32) 157.9235 -DE/DX = 0.0 ! ! A161 A(15,64,35) 117.3551 -DE/DX = 0.0 ! ! A162 A(15,64,36) 110.6565 -DE/DX = 0.0 ! ! A163 A(15,64,50) 121.4025 -DE/DX = 0.0 ! ! A164 A(16,64,27) 47.7617 -DE/DX = 0.0 ! ! A165 A(16,64,28) 100.9065 -DE/DX = 0.0 ! ! A166 A(16,64,32) 128.337 -DE/DX = 0.0 ! ! A167 A(16,64,35) 89.7317 -DE/DX = 0.0 ! ! A168 A(16,64,36) 83.6185 -DE/DX = 0.0 ! ! A169 A(16,64,50) 128.3645 -DE/DX = 0.0 ! ! A170 A(27,64,28) 134.8806 -DE/DX = 0.0 ! ! A171 A(27,64,32) 154.2887 -DE/DX = 0.0 ! ! A172 A(27,64,35) 109.6538 -DE/DX = 0.0 ! ! A173 A(27,64,36) 129.4838 -DE/DX = 0.0 ! ! A174 A(27,64,50) 91.2579 -DE/DX = 0.0 ! ! A175 A(28,64,50) 87.6017 -DE/DX = 0.0 ! ! A176 A(32,64,35) 46.9989 -DE/DX = 0.0 ! ! A177 A(32,64,36) 47.9118 -DE/DX = 0.0 ! ! A178 A(32,64,50) 73.4524 -DE/DX = 0.0 ! ! A179 A(35,64,36) 47.9528 -DE/DX = 0.0 ! ! A180 A(35,64,50) 74.7767 -DE/DX = 0.0 ! ! A181 A(36,64,50) 115.6798 -DE/DX = 0.0 ! ! A182 A(1,67,68) 121.0484 -DE/DX = 0.0 ! ! A183 A(1,67,69) 120.9418 -DE/DX = 0.0 ! ! A184 A(68,67,69) 117.5797 -DE/DX = 0.0 ! ! A185 A(67,68,70) 121.3389 -DE/DX = 0.0 ! ! A186 A(67,68,71) 119.5416 -DE/DX = 0.0 ! ! A187 A(70,68,71) 119.1191 -DE/DX = 0.0 ! ! A188 A(67,69,72) 121.3556 -DE/DX = 0.0 ! ! A189 A(67,69,73) 119.5773 -DE/DX = 0.0 ! ! A190 A(72,69,73) 119.0663 -DE/DX = 0.0 ! ! A191 A(68,70,74) 120.0348 -DE/DX = 0.0 ! ! A192 A(68,70,75) 119.8853 -DE/DX = 0.0 ! ! A193 A(74,70,75) 120.0799 -DE/DX = 0.0 ! ! A194 A(69,72,74) 120.0133 -DE/DX = 0.0 ! ! A195 A(69,72,76) 119.9044 -DE/DX = 0.0 ! ! A196 A(74,72,76) 120.0823 -DE/DX = 0.0 ! ! A197 A(70,74,72) 119.675 -DE/DX = 0.0 ! ! A198 A(70,74,77) 120.1674 -DE/DX = 0.0 ! ! A199 A(72,74,77) 120.1575 -DE/DX = 0.0 ! ! A200 L(34,28,64,16,-1) 176.5633 -DE/DX = 0.0 ! ! A201 L(34,28,64,16,-2) 174.9175 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -82.7913 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 81.2786 -DE/DX = 0.0 ! ! D3 D(15,1,2,64) -2.6346 -DE/DX = 0.0 ! ! D4 D(49,1,2,3) 39.9139 -DE/DX = 0.0 ! ! D5 D(49,1,2,14) -156.0162 -DE/DX = 0.0 ! ! D6 D(49,1,2,64) 120.0706 -DE/DX = 0.0 ! ! D7 D(67,1,2,3) 156.1763 -DE/DX = 0.0 ! ! D8 D(67,1,2,14) -39.7537 -DE/DX = 0.0 ! ! D9 D(67,1,2,64) -123.6669 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 85.5708 -DE/DX = 0.0 ! ! D11 D(2,1,15,27) -77.9973 -DE/DX = -0.0001 ! ! D12 D(2,1,15,64) 2.6377 -DE/DX = 0.0 ! ! D13 D(49,1,15,16) -36.994 -DE/DX = 0.0 ! ! D14 D(49,1,15,27) 159.4379 -DE/DX = 0.0 ! ! D15 D(49,1,15,64) -119.9272 -DE/DX = 0.0 ! ! D16 D(67,1,15,16) -153.0971 -DE/DX = 0.0 ! ! D17 D(67,1,15,27) 43.3348 -DE/DX = -0.0001 ! ! D18 D(67,1,15,64) 123.9698 -DE/DX = 0.0 ! ! D19 D(2,1,49,63) -57.1624 -DE/DX = 0.0 ! ! D20 D(2,1,49,65) 64.3477 -DE/DX = 0.0 ! ! D21 D(2,1,49,66) -179.0689 -DE/DX = 0.0 ! ! D22 D(15,1,49,63) 59.3167 -DE/DX = 0.0 ! ! D23 D(15,1,49,65) -179.1732 -DE/DX = 0.0 ! ! D24 D(15,1,49,66) -62.5898 -DE/DX = 0.0 ! ! D25 D(67,1,49,63) -179.1327 -DE/DX = 0.0 ! ! D26 D(67,1,49,65) -57.6226 -DE/DX = 0.0 ! ! D27 D(67,1,49,66) 58.9608 -DE/DX = 0.0 ! ! D28 D(2,1,67,68) 148.6719 -DE/DX = 0.0 ! ! D29 D(2,1,67,69) -39.0372 -DE/DX = 0.0 ! ! D30 D(15,1,67,68) 33.3257 -DE/DX = 0.0 ! ! D31 D(15,1,67,69) -154.3834 -DE/DX = 0.0 ! ! D32 D(49,1,67,68) -89.0103 -DE/DX = 0.0 ! ! D33 D(49,1,67,69) 83.2807 -DE/DX = 0.0 ! ! D34 D(1,2,3,4) -15.3651 -DE/DX = 0.0 ! ! D35 D(1,2,3,8) 163.51 -DE/DX = 0.0 ! ! D36 D(14,2,3,4) 177.7068 -DE/DX = 0.0 ! ! D37 D(14,2,3,8) -3.4181 -DE/DX = 0.0 ! ! D38 D(1,2,14,9) -163.6372 -DE/DX = 0.0 ! ! D39 D(1,2,14,13) 18.0059 -DE/DX = 0.0 ! ! D40 D(3,2,14,9) 3.1304 -DE/DX = 0.0 ! ! D41 D(3,2,14,13) -175.2266 -DE/DX = 0.0 ! ! D42 D(1,2,64,15) 1.9575 -DE/DX = 0.0 ! ! D43 D(1,2,64,16) -21.2376 -DE/DX = 0.0 ! ! D44 D(1,2,64,27) 26.7059 -DE/DX = 0.0 ! ! D45 D(1,2,64,28) -121.8751 -DE/DX = 0.0 ! ! D46 D(1,2,64,32) -154.2367 -DE/DX = 0.0 ! ! D47 D(1,2,64,35) -100.5956 -DE/DX = 0.0 ! ! D48 D(1,2,64,36) -103.0492 -DE/DX = 0.0 ! ! D49 D(1,2,64,50) 114.1251 -DE/DX = 0.0001 ! ! D50 D(2,3,4,5) -179.4217 -DE/DX = 0.0 ! ! D51 D(2,3,4,29) -1.7783 -DE/DX = 0.0 ! ! D52 D(8,3,4,5) 1.7713 -DE/DX = 0.0 ! ! D53 D(8,3,4,29) 179.4147 -DE/DX = 0.0 ! ! D54 D(64,3,4,5) 95.8735 -DE/DX = 0.0 ! ! D55 D(64,3,4,29) -86.4831 -DE/DX = 0.0 ! ! D56 D(2,3,8,7) 179.4164 -DE/DX = 0.0 ! ! D57 D(2,3,8,9) 2.4565 -DE/DX = 0.0 ! ! D58 D(4,3,8,7) -1.5244 -DE/DX = 0.0 ! ! D59 D(4,3,8,9) -178.4843 -DE/DX = 0.0 ! ! D60 D(64,3,8,7) -113.8721 -DE/DX = 0.0 ! ! D61 D(64,3,8,9) 69.168 -DE/DX = 0.0 ! ! D62 D(4,3,64,14) 168.7022 -DE/DX = 0.0 ! ! D63 D(4,3,64,15) 82.6679 -DE/DX = 0.0 ! ! D64 D(4,3,64,16) 53.6509 -DE/DX = 0.0 ! ! D65 D(4,3,64,27) 99.3616 -DE/DX = 0.0 ! ! D66 D(4,3,64,28) -48.1592 -DE/DX = 0.0 ! ! D67 D(4,3,64,32) -75.1992 -DE/DX = 0.0 ! ! D68 D(4,3,64,35) -38.6843 -DE/DX = 0.0 ! ! D69 D(4,3,64,36) -29.2185 -DE/DX = 0.0 ! ! D70 D(4,3,64,50) -145.6411 -DE/DX = 0.0 ! ! D71 D(8,3,64,14) -74.1829 -DE/DX = 0.0 ! ! D72 D(8,3,64,15) -160.2172 -DE/DX = 0.0 ! ! D73 D(8,3,64,16) 170.7658 -DE/DX = 0.0 ! ! D74 D(8,3,64,27) -143.5235 -DE/DX = 0.0 ! ! D75 D(8,3,64,28) 68.9557 -DE/DX = 0.0 ! ! D76 D(8,3,64,32) 41.9157 -DE/DX = 0.0 ! ! D77 D(8,3,64,35) 78.4306 -DE/DX = 0.0 ! ! D78 D(8,3,64,36) 87.8964 -DE/DX = 0.0 ! ! D79 D(8,3,64,50) -28.5262 -DE/DX = 0.0 ! ! D80 D(3,4,5,6) -1.0149 -DE/DX = 0.0 ! ! D81 D(3,4,5,30) 178.8651 -DE/DX = 0.0 ! ! D82 D(29,4,5,6) -178.6785 -DE/DX = 0.0 ! ! D83 D(29,4,5,30) 1.2015 -DE/DX = 0.0 ! ! D84 D(4,5,6,7) -0.0848 -DE/DX = 0.0 ! ! D85 D(4,5,6,31) -179.8741 -DE/DX = 0.0 ! ! D86 D(30,5,6,7) -179.9648 -DE/DX = 0.0 ! ! D87 D(30,5,6,31) 0.2458 -DE/DX = 0.0 ! ! D88 D(5,6,7,8) 0.3481 -DE/DX = 0.0 ! ! D89 D(5,6,7,33) 179.8436 -DE/DX = 0.0 ! ! D90 D(31,6,7,8) -179.8635 -DE/DX = 0.0 ! ! D91 D(31,6,7,33) -0.368 -DE/DX = 0.0 ! ! D92 D(6,7,8,3) 0.477 -DE/DX = 0.0 ! ! D93 D(6,7,8,9) 176.5985 -DE/DX = 0.0 ! ! D94 D(33,7,8,3) -179.0203 -DE/DX = 0.0 ! ! D95 D(33,7,8,9) -2.8989 -DE/DX = 0.0 ! ! D96 D(3,8,9,10) 173.7389 -DE/DX = 0.0 ! ! D97 D(3,8,9,14) -0.4476 -DE/DX = 0.0 ! ! D98 D(7,8,9,10) -2.7796 -DE/DX = 0.0 ! ! D99 D(7,8,9,14) -176.9661 -DE/DX = 0.0 ! ! D100 D(8,9,10,11) -173.4158 -DE/DX = 0.0 ! ! D101 D(8,9,10,37) 4.327 -DE/DX = 0.0 ! ! D102 D(14,9,10,11) 0.1126 -DE/DX = 0.0 ! ! D103 D(14,9,10,37) 177.8555 -DE/DX = 0.0 ! ! D104 D(8,9,14,2) -1.7203 -DE/DX = 0.0 ! ! D105 D(8,9,14,13) 176.903 -DE/DX = 0.0 ! ! D106 D(8,9,14,64) -65.4687 -DE/DX = 0.0 ! ! D107 D(10,9,14,2) -176.638 -DE/DX = 0.0 ! ! D108 D(10,9,14,13) 1.9853 -DE/DX = 0.0 ! ! D109 D(10,9,14,64) 119.6136 -DE/DX = 0.0 ! ! D110 D(9,10,11,12) -1.2262 -DE/DX = 0.0 ! ! D111 D(9,10,11,38) 178.1975 -DE/DX = 0.0 ! ! D112 D(37,10,11,12) -178.9572 -DE/DX = 0.0 ! ! D113 D(37,10,11,38) 0.4665 -DE/DX = 0.0 ! ! D114 D(10,11,12,13) 0.1854 -DE/DX = 0.0 ! ! D115 D(10,11,12,39) 179.5671 -DE/DX = 0.0 ! ! D116 D(38,11,12,13) -179.2407 -DE/DX = 0.0 ! ! D117 D(38,11,12,39) 0.141 -DE/DX = 0.0 ! ! D118 D(11,12,13,14) 1.9951 -DE/DX = 0.0 ! ! D119 D(11,12,13,40) 178.0532 -DE/DX = 0.0 ! ! D120 D(39,12,13,14) -177.3867 -DE/DX = 0.0 ! ! D121 D(39,12,13,40) -1.3286 -DE/DX = 0.0 ! ! D122 D(12,13,14,2) 175.2554 -DE/DX = 0.0 ! ! D123 D(12,13,14,9) -3.0009 -DE/DX = 0.0 ! ! D124 D(12,13,14,64) -99.1227 -DE/DX = 0.0001 ! ! D125 D(40,13,14,2) -0.7908 -DE/DX = 0.0 ! ! D126 D(40,13,14,9) -179.047 -DE/DX = 0.0 ! ! D127 D(40,13,14,64) 84.8312 -DE/DX = 0.0001 ! ! D128 D(9,14,64,3) 74.3246 -DE/DX = 0.0 ! ! D129 D(9,14,64,15) 163.8059 -DE/DX = 0.0 ! ! D130 D(9,14,64,16) 149.4963 -DE/DX = 0.0001 ! ! D131 D(9,14,64,27) -166.434 -DE/DX = 0.0 ! ! D132 D(9,14,64,28) 17.9814 -DE/DX = 0.0 ! ! D133 D(9,14,64,32) -0.4065 -DE/DX = 0.0 ! ! D134 D(9,14,64,35) -10.4818 -DE/DX = 0.0 ! ! D135 D(9,14,64,36) 52.6223 -DE/DX = 0.0 ! ! D136 D(9,14,64,50) -75.1647 -DE/DX = 0.0001 ! ! D137 D(13,14,64,3) -168.3086 -DE/DX = 0.0 ! ! D138 D(13,14,64,15) -78.8272 -DE/DX = 0.0 ! ! D139 D(13,14,64,16) -93.1368 -DE/DX = 0.0 ! ! D140 D(13,14,64,27) -49.0671 -DE/DX = 0.0 ! ! D141 D(13,14,64,28) 135.3483 -DE/DX = 0.0 ! ! D142 D(13,14,64,32) 116.9603 -DE/DX = 0.0 ! ! D143 D(13,14,64,35) 106.8851 -DE/DX = 0.0 ! ! D144 D(13,14,64,36) 169.9892 -DE/DX = 0.0 ! ! D145 D(13,14,64,50) 42.2022 -DE/DX = 0.0001 ! ! D146 D(1,15,16,17) 15.6129 -DE/DX = 0.0 ! ! D147 D(1,15,16,21) -163.9105 -DE/DX = 0.0 ! ! D148 D(27,15,16,17) -177.9711 -DE/DX = 0.0 ! ! D149 D(27,15,16,21) 2.5055 -DE/DX = 0.0 ! ! D150 D(1,15,27,22) 163.9833 -DE/DX = 0.0 ! ! D151 D(1,15,27,26) -14.7975 -DE/DX = 0.0 ! ! D152 D(16,15,27,22) -2.4518 -DE/DX = 0.0 ! ! D153 D(16,15,27,26) 178.7675 -DE/DX = -0.0001 ! ! D154 D(1,15,64,2) -1.9598 -DE/DX = 0.0 ! ! D155 D(1,15,64,3) 21.6501 -DE/DX = 0.0 ! ! D156 D(1,15,64,14) -26.1299 -DE/DX = 0.0 ! ! D157 D(1,15,64,28) 122.1287 -DE/DX = 0.0 ! ! D158 D(1,15,64,32) 111.63 -DE/DX = 0.0001 ! ! D159 D(1,15,64,35) 151.5015 -DE/DX = 0.0 ! ! D160 D(1,15,64,36) 99.151 -DE/DX = 0.0 ! ! D161 D(1,15,64,50) -120.2491 -DE/DX = 0.0001 ! ! D162 D(15,16,17,18) 179.2794 -DE/DX = 0.0 ! ! D163 D(15,16,17,41) 1.6461 -DE/DX = 0.0 ! ! D164 D(21,16,17,18) -1.2262 -DE/DX = 0.0 ! ! D165 D(21,16,17,41) -178.8595 -DE/DX = 0.0 ! ! D166 D(64,16,17,18) -96.3564 -DE/DX = 0.0 ! ! D167 D(64,16,17,41) 86.0103 -DE/DX = 0.0 ! ! D168 D(15,16,21,20) -179.2456 -DE/DX = 0.0 ! ! D169 D(15,16,21,22) -1.6448 -DE/DX = 0.0 ! ! D170 D(17,16,21,20) 1.1536 -DE/DX = 0.0 ! ! D171 D(17,16,21,22) 178.7544 -DE/DX = 0.0 ! ! D172 D(64,16,21,20) 116.1927 -DE/DX = 0.0 ! ! D173 D(64,16,21,22) -66.2065 -DE/DX = 0.0 ! ! D174 D(17,16,64,2) -82.1594 -DE/DX = 0.0 ! ! D175 D(17,16,64,3) -52.7909 -DE/DX = 0.0 ! ! D176 D(17,16,64,14) -98.4566 -DE/DX = -0.0001 ! ! D177 D(17,16,64,27) -168.4173 -DE/DX = 0.0 ! ! D178 D(17,16,64,28) 48.8634 -DE/DX = 0.0 ! ! D179 D(17,16,64,32) 45.1232 -DE/DX = 0.0 ! ! D180 D(17,16,64,35) 74.2894 -DE/DX = 0.0 ! ! D181 D(17,16,64,36) 26.6195 -DE/DX = 0.0 ! ! D182 D(17,16,64,50) 144.4975 -DE/DX = 0.0 ! ! D183 D(21,16,64,2) 160.5992 -DE/DX = 0.0 ! ! D184 D(21,16,64,3) -170.0323 -DE/DX = 0.0 ! ! D185 D(21,16,64,14) 144.302 -DE/DX = 0.0 ! ! D186 D(21,16,64,27) 74.3414 -DE/DX = 0.0 ! ! D187 D(21,16,64,28) -68.378 -DE/DX = 0.0 ! ! D188 D(21,16,64,32) -72.1182 -DE/DX = 0.0 ! ! D189 D(21,16,64,35) -42.952 -DE/DX = 0.0 ! ! D190 D(21,16,64,36) -90.6218 -DE/DX = 0.0 ! ! D191 D(21,16,64,50) 27.2562 -DE/DX = 0.0 ! ! D192 D(16,17,18,19) 0.6663 -DE/DX = 0.0 ! ! D193 D(16,17,18,42) -178.9995 -DE/DX = 0.0 ! ! D194 D(41,17,18,19) 178.3173 -DE/DX = 0.0 ! ! D195 D(41,17,18,42) -1.3485 -DE/DX = 0.0 ! ! D196 D(17,18,19,20) 0.0322 -DE/DX = 0.0 ! ! D197 D(17,18,19,43) -179.9656 -DE/DX = 0.0 ! ! D198 D(42,18,19,20) 179.6983 -DE/DX = 0.0 ! ! D199 D(42,18,19,43) -0.2996 -DE/DX = 0.0 ! ! D200 D(18,19,20,21) -0.1176 -DE/DX = 0.0 ! ! D201 D(18,19,20,44) -179.6106 -DE/DX = 0.0 ! ! D202 D(43,19,20,21) 179.8803 -DE/DX = 0.0 ! ! D203 D(43,19,20,44) 0.3873 -DE/DX = 0.0 ! ! D204 D(19,20,21,16) -0.4903 -DE/DX = 0.0 ! ! D205 D(19,20,21,22) -177.4312 -DE/DX = 0.0 ! ! D206 D(44,20,21,16) 179.0044 -DE/DX = 0.0 ! ! D207 D(44,20,21,22) 2.0635 -DE/DX = 0.0 ! ! D208 D(16,21,22,23) -176.5365 -DE/DX = 0.0 ! ! D209 D(16,21,22,27) 0.0791 -DE/DX = 0.0 ! ! D210 D(20,21,22,23) 0.717 -DE/DX = 0.0 ! ! D211 D(20,21,22,27) 177.3326 -DE/DX = 0.0 ! ! D212 D(21,22,23,24) 177.1114 -DE/DX = -0.0001 ! ! D213 D(21,22,23,45) -1.1881 -DE/DX = 0.0 ! ! D214 D(27,22,23,24) 0.8765 -DE/DX = 0.0 ! ! D215 D(27,22,23,45) -177.4231 -DE/DX = 0.0 ! ! D216 D(21,22,27,15) 1.5174 -DE/DX = 0.0 ! ! D217 D(21,22,27,26) -179.5034 -DE/DX = 0.0001 ! ! D218 D(21,22,27,64) 68.1131 -DE/DX = 0.0 ! ! D219 D(23,22,27,15) 178.5684 -DE/DX = 0.0 ! ! D220 D(23,22,27,26) -2.4523 -DE/DX = 0.0 ! ! D221 D(23,22,27,64) -114.8359 -DE/DX = -0.0001 ! ! D222 D(22,23,24,25) 0.5481 -DE/DX = 0.0 ! ! D223 D(22,23,24,46) -178.5256 -DE/DX = 0.0 ! ! D224 D(45,23,24,25) 178.8388 -DE/DX = 0.0 ! ! D225 D(45,23,24,46) -0.235 -DE/DX = 0.0 ! ! D226 D(23,24,25,26) -0.3438 -DE/DX = 0.0 ! ! D227 D(23,24,25,47) -179.1851 -DE/DX = 0.0 ! ! D228 D(46,24,25,26) 178.7342 -DE/DX = 0.0 ! ! D229 D(46,24,25,47) -0.1071 -DE/DX = 0.0 ! ! D230 D(24,25,26,27) -1.3112 -DE/DX = 0.0 ! ! D231 D(24,25,26,48) -177.9738 -DE/DX = 0.0 ! ! D232 D(47,25,26,27) 177.5312 -DE/DX = 0.0 ! ! D233 D(47,25,26,48) 0.8686 -DE/DX = 0.0 ! ! D234 D(25,26,27,15) -178.657 -DE/DX = 0.0001 ! ! D235 D(25,26,27,22) 2.6371 -DE/DX = 0.0 ! ! D236 D(25,26,27,64) 96.9715 -DE/DX = 0.0 ! ! D237 D(48,26,27,15) -2.006 -DE/DX = 0.0 ! ! D238 D(48,26,27,22) 179.2881 -DE/DX = 0.0 ! ! D239 D(48,26,27,64) -86.3775 -DE/DX = 0.0 ! ! D240 D(22,27,64,2) -163.1453 -DE/DX = 0.0 ! ! D241 D(22,27,64,3) -148.7016 -DE/DX = 0.0 ! ! D242 D(22,27,64,14) 167.5878 -DE/DX = 0.0 ! ! D243 D(22,27,64,16) -73.9009 -DE/DX = 0.0 ! ! D244 D(22,27,64,28) -16.8245 -DE/DX = 0.0 ! ! D245 D(22,27,64,32) 18.709 -DE/DX = 0.0 ! ! D246 D(22,27,64,35) -3.2297 -DE/DX = 0.0 ! ! D247 D(22,27,64,36) -54.3854 -DE/DX = 0.0 ! ! D248 D(22,27,64,50) 71.0434 -DE/DX = 0.0 ! ! D249 D(26,27,64,2) 79.5972 -DE/DX = 0.0 ! ! D250 D(26,27,64,3) 94.0409 -DE/DX = 0.0 ! ! D251 D(26,27,64,14) 50.3303 -DE/DX = 0.0 ! ! D252 D(26,27,64,16) 168.8416 -DE/DX = 0.0 ! ! D253 D(26,27,64,28) -134.082 -DE/DX = 0.0 ! ! D254 D(26,27,64,32) -98.5485 -DE/DX = 0.0 ! ! D255 D(26,27,64,35) -120.4872 -DE/DX = 0.0 ! ! D256 D(26,27,64,36) -171.6428 -DE/DX = 0.0 ! ! D257 D(26,27,64,50) -46.2141 -DE/DX = 0.0 ! ! D258 D(52,50,51,53) -3.4275 -DE/DX = -0.0001 ! ! D259 D(52,50,51,54) 117.3381 -DE/DX = -0.0001 ! ! D260 D(52,50,51,55) -125.2302 -DE/DX = -0.0001 ! ! D261 D(64,50,51,53) 173.7251 -DE/DX = 0.0 ! ! D262 D(64,50,51,54) -65.5093 -DE/DX = 0.0 ! ! D263 D(64,50,51,55) 51.9224 -DE/DX = 0.0 ! ! D264 D(51,50,52,56) -20.7606 -DE/DX = 0.0 ! ! D265 D(51,50,52,57) 98.8599 -DE/DX = 0.0001 ! ! D266 D(51,50,52,58) -142.6508 -DE/DX = 0.0001 ! ! D267 D(64,50,52,56) 162.3112 -DE/DX = 0.0 ! ! D268 D(64,50,52,57) -78.0683 -DE/DX = 0.0 ! ! D269 D(64,50,52,58) 40.421 -DE/DX = 0.0 ! ! D270 D(51,50,64,2) 168.1635 -DE/DX = 0.0 ! ! D271 D(51,50,64,3) 129.7226 -DE/DX = 0.0001 ! ! D272 D(51,50,64,14) 161.8372 -DE/DX = 0.0001 ! ! D273 D(51,50,64,15) -111.0179 -DE/DX = 0.0 ! ! D274 D(51,50,64,16) -75.1475 -DE/DX = 0.0001 ! ! D275 D(51,50,64,27) -107.9907 -DE/DX = 0.0001 ! ! D276 D(51,50,64,28) 26.8793 -DE/DX = 0.0001 ! ! D277 D(51,50,64,32) 51.0159 -DE/DX = 0.0 ! ! D278 D(51,50,64,35) 2.0493 -DE/DX = 0.0 ! ! D279 D(51,50,64,36) 27.7571 -DE/DX = 0.0001 ! ! D280 D(52,50,64,2) -15.2442 -DE/DX = 0.0001 ! ! D281 D(52,50,64,3) -53.6851 -DE/DX = 0.0001 ! ! D282 D(52,50,64,14) -21.5705 -DE/DX = 0.0001 ! ! D283 D(52,50,64,15) 65.5744 -DE/DX = 0.0001 ! ! D284 D(52,50,64,16) 101.4448 -DE/DX = 0.0001 ! ! D285 D(52,50,64,27) 68.6015 -DE/DX = 0.0001 ! ! D286 D(52,50,64,28) -156.5284 -DE/DX = 0.0001 ! ! D287 D(52,50,64,32) -132.3918 -DE/DX = 0.0001 ! ! D288 D(52,50,64,35) 178.6415 -DE/DX = 0.0001 ! ! D289 D(52,50,64,36) -155.6506 -DE/DX = 0.0001 ! ! D290 D(50,51,53,56) 25.8711 -DE/DX = 0.0 ! ! D291 D(50,51,53,59) -91.806 -DE/DX = 0.0 ! ! D292 D(50,51,53,60) 147.7145 -DE/DX = 0.0 ! ! D293 D(54,51,53,56) -90.9481 -DE/DX = 0.0 ! ! D294 D(54,51,53,59) 151.3748 -DE/DX = 0.0 ! ! D295 D(54,51,53,60) 30.8952 -DE/DX = 0.0 ! ! D296 D(55,51,53,56) 144.0407 -DE/DX = 0.0 ! ! D297 D(55,51,53,59) 26.3637 -DE/DX = 0.0 ! ! D298 D(55,51,53,60) -94.1159 -DE/DX = 0.0 ! ! D299 D(50,52,56,53) 36.0987 -DE/DX = 0.0 ! ! D300 D(50,52,56,61) 157.4612 -DE/DX = 0.0 ! ! D301 D(50,52,56,62) -81.6418 -DE/DX = 0.0 ! ! D302 D(57,52,56,53) -80.6979 -DE/DX = 0.0 ! ! D303 D(57,52,56,61) 40.6646 -DE/DX = 0.0 ! ! D304 D(57,52,56,62) 161.5615 -DE/DX = 0.0 ! ! D305 D(58,52,56,53) 153.4668 -DE/DX = 0.0 ! ! D306 D(58,52,56,61) -85.1708 -DE/DX = 0.0 ! ! D307 D(58,52,56,62) 35.7262 -DE/DX = 0.0 ! ! D308 D(51,53,56,52) -37.725 -DE/DX = 0.0 ! ! D309 D(51,53,56,61) -158.3773 -DE/DX = 0.0 ! ! D310 D(51,53,56,62) 79.7455 -DE/DX = 0.0 ! ! D311 D(59,53,56,52) 80.1205 -DE/DX = 0.0 ! ! D312 D(59,53,56,61) -40.5318 -DE/DX = 0.0 ! ! D313 D(59,53,56,62) -162.409 -DE/DX = 0.0 ! ! D314 D(60,53,56,52) -158.5269 -DE/DX = 0.0 ! ! D315 D(60,53,56,61) 80.8208 -DE/DX = 0.0 ! ! D316 D(60,53,56,62) -41.0564 -DE/DX = 0.0 ! ! D317 D(1,67,68,70) 173.1094 -DE/DX = 0.0 ! ! D318 D(1,67,68,71) -7.1435 -DE/DX = 0.0 ! ! D319 D(69,67,68,70) 0.5675 -DE/DX = 0.0 ! ! D320 D(69,67,68,71) -179.6853 -DE/DX = 0.0 ! ! D321 D(1,67,69,72) -173.1092 -DE/DX = 0.0 ! ! D322 D(1,67,69,73) 7.223 -DE/DX = 0.0 ! ! D323 D(68,67,69,72) -0.559 -DE/DX = 0.0 ! ! D324 D(68,67,69,73) 179.7732 -DE/DX = 0.0 ! ! D325 D(67,68,70,74) -0.2023 -DE/DX = 0.0 ! ! D326 D(67,68,70,75) 179.769 -DE/DX = 0.0 ! ! D327 D(71,68,70,74) -179.9505 -DE/DX = 0.0 ! ! D328 D(71,68,70,75) 0.0208 -DE/DX = 0.0 ! ! D329 D(67,69,72,74) 0.185 -DE/DX = 0.0 ! ! D330 D(67,69,72,76) -179.775 -DE/DX = 0.0 ! ! D331 D(73,69,72,74) 179.8545 -DE/DX = 0.0 ! ! D332 D(73,69,72,76) -0.1055 -DE/DX = 0.0 ! ! D333 D(68,70,74,72) -0.1913 -DE/DX = 0.0 ! ! D334 D(68,70,74,77) 179.9397 -DE/DX = 0.0 ! ! D335 D(75,70,74,72) 179.8374 -DE/DX = 0.0 ! ! D336 D(75,70,74,77) -0.0316 -DE/DX = 0.0 ! ! D337 D(69,72,74,70) 0.1998 -DE/DX = 0.0 ! ! D338 D(69,72,74,77) -179.9312 -DE/DX = 0.0 ! ! D339 D(76,72,74,70) -179.8404 -DE/DX = 0.0 ! ! D340 D(76,72,74,77) 0.0287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 46 0.038 Angstoms. Leave Link 103 at Thu May 20 20:45:08 2010, MaxMem= 262144000 cpu: 5.0 (Enter /usr/local/bin/g03-e01/g03/l202.exe) Stoichiometry C37H36BNdOSi Framework group C1[X(C37H36BNdOSi)] Deg. of freedom 225 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 2.273784 1.027933 -0.102257 2 6 0 1.242401 0.684343 1.438463 3 6 0 0.387127 1.636369 2.134248 4 6 0 0.292239 3.055457 2.078144 5 6 0 -0.622706 3.719610 2.874954 6 6 0 -1.495242 3.020776 3.742263 7 6 0 -1.451140 1.641125 3.810114 8 6 0 -0.523535 0.936461 3.012554 9 6 0 -0.211698 -0.469563 2.923487 10 6 0 -0.700506 -1.582399 3.643296 11 6 0 -0.125293 -2.826273 3.447197 12 6 0 0.928280 -2.985239 2.511960 13 6 0 1.412977 -1.917421 1.776889 14 6 0 0.880302 -0.612180 1.982237 15 6 0 1.017970 0.826456 -1.491906 16 6 0 0.108629 1.844016 -1.999407 17 6 0 0.079481 3.259016 -1.850043 18 6 0 -0.912818 3.998471 -2.466695 19 6 0 -1.923920 3.381831 -3.242436 20 6 0 -1.939866 2.009438 -3.400449 21 6 0 -0.938084 1.228768 -2.783832 22 6 0 -0.677850 -0.188901 -2.812903 23 6 0 -1.332624 -1.249027 -3.477097 24 6 0 -0.826882 -2.533821 -3.376014 25 6 0 0.332930 -2.783818 -2.601722 26 6 0 0.994467 -1.765431 -1.935305 27 6 0 0.526928 -0.424039 -2.042298 28 5 0 -3.426565 1.606959 0.353230 29 1 0 0.959231 3.624867 1.442036 30 1 0 -0.671297 4.804622 2.835335 31 1 0 -2.202966 3.573950 4.352591 32 1 0 -3.322580 0.768500 1.257656 33 1 0 -2.118191 1.100471 4.477174 34 1 0 -4.424547 2.267368 0.456786 35 1 0 -3.375241 1.011558 -0.728612 36 1 0 -2.415527 2.331115 0.411986 37 1 0 -1.497526 -1.451345 4.371591 38 1 0 -0.473411 -3.683795 4.016731 39 1 0 1.373112 -3.968073 2.375970 40 1 0 2.240777 -2.065600 1.092709 41 1 0 0.853454 3.766329 -1.286358 42 1 0 -0.914082 5.079925 -2.358017 43 1 0 -2.687781 3.993718 -3.713232 44 1 0 -2.711150 1.532655 -4.000695 45 1 0 -2.211939 -1.048439 -4.085531 46 1 0 -1.309205 -3.353079 -3.902645 47 1 0 0.724704 -3.796622 -2.543726 48 1 0 1.898331 -1.984299 -1.377828 49 6 0 3.109529 2.732618 -0.079988 50 8 0 -2.424691 -1.803786 -0.030222 51 6 0 -3.801818 -1.841825 -0.537525 52 6 0 -1.972223 -3.159287 0.275294 53 6 0 -4.168831 -3.324945 -0.617651 54 1 0 -4.420979 -1.285317 0.169655 55 1 0 -3.820097 -1.335081 -1.504092 56 6 0 -3.255731 -3.962809 0.440434 57 1 0 -1.369300 -3.512819 -0.566673 58 1 0 -1.357299 -3.106630 1.173480 59 1 0 -3.934792 -3.724509 -1.610654 60 1 0 -5.232974 -3.489636 -0.425654 61 1 0 -3.095471 -5.033358 0.281818 62 1 0 -3.668245 -3.821385 1.446125 63 1 0 2.450967 3.596656 0.032498 64 60 0 -1.116190 0.348029 0.123167 65 1 0 3.830553 2.755627 0.746161 66 1 0 3.673221 2.862009 -1.011806 67 6 0 3.741657 -0.158995 -0.281294 68 6 0 4.220964 -0.534582 -1.550314 69 6 0 4.486084 -0.564508 0.842949 70 6 0 5.385908 -1.292367 -1.691885 71 1 0 3.673513 -0.233887 -2.441020 72 6 0 5.651603 -1.322053 0.708102 73 1 0 4.147141 -0.288776 1.839524 74 6 0 6.102969 -1.689569 -0.561500 75 1 0 5.732768 -1.572555 -2.683528 76 1 0 6.206225 -1.625540 1.592666 77 1 0 7.009308 -2.280169 -0.669128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0953607 0.0794889 0.0793908 Leave Link 202 at Thu May 20 20:45:10 2010, MaxMem= 262144000 cpu: 0.2 (Enter /usr/local/bin/g03-e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.11367 -19.19623 -10.24791 -10.24493 -10.20405 Alpha occ. eigenvalues -- -10.20379 -10.19267 -10.19206 -10.18988 -10.18949 Alpha occ. eigenvalues -- -10.18867 -10.18820 -10.18668 -10.18611 -10.18504 Alpha occ. eigenvalues -- -10.18405 -10.18332 -10.18322 -10.18283 -10.18237 Alpha occ. eigenvalues -- -10.18200 -10.18195 -10.18165 -10.18128 -10.18102 Alpha occ. eigenvalues -- -10.18084 -10.18069 -10.18051 -10.17992 -10.17749 Alpha occ. eigenvalues -- -10.17681 -10.17672 -10.17620 -10.17267 -10.17241 Alpha occ. eigenvalues -- -10.16833 -10.15663 -10.15608 -10.15087 -6.65950 Alpha occ. eigenvalues -- -5.26560 -3.62435 -3.62396 -3.62387 -1.65801 Alpha occ. eigenvalues -- -1.06619 -0.93019 -0.92243 -0.91707 -0.87750 Alpha occ. eigenvalues -- -0.86985 -0.84410 -0.83525 -0.83506 -0.80954 Alpha occ. eigenvalues -- -0.79281 -0.79076 -0.76319 -0.76110 -0.75838 Alpha occ. eigenvalues -- -0.73912 -0.73879 -0.73718 -0.73685 -0.70589 Alpha occ. eigenvalues -- -0.70561 -0.68953 -0.67184 -0.66733 -0.62822 Alpha occ. eigenvalues -- -0.62506 -0.62083 -0.61886 -0.59638 -0.59405 Alpha occ. eigenvalues -- -0.58195 -0.58066 -0.57055 -0.56822 -0.56508 Alpha occ. eigenvalues -- -0.55749 -0.52724 -0.52375 -0.52024 -0.50894 Alpha occ. eigenvalues -- -0.50222 -0.49509 -0.48838 -0.48714 -0.48407 Alpha occ. eigenvalues -- -0.46762 -0.46235 -0.45612 -0.45083 -0.44751 Alpha occ. eigenvalues -- -0.44370 -0.44105 -0.43615 -0.43414 -0.43234 Alpha occ. eigenvalues -- -0.43006 -0.42339 -0.41829 -0.41381 -0.41296 Alpha occ. eigenvalues -- -0.41255 -0.41152 -0.40590 -0.40459 -0.39907 Alpha occ. eigenvalues -- -0.39178 -0.39127 -0.38903 -0.38296 -0.37869 Alpha occ. eigenvalues -- -0.36892 -0.36862 -0.36343 -0.36000 -0.35956 Alpha occ. eigenvalues -- -0.35217 -0.35011 -0.34762 -0.34655 -0.34175 Alpha occ. eigenvalues -- -0.33826 -0.33585 -0.32914 -0.32573 -0.31882 Alpha occ. eigenvalues -- -0.31048 -0.30398 -0.29905 -0.29527 -0.29441 Alpha occ. eigenvalues -- -0.29106 -0.28810 -0.28706 -0.28158 -0.27429 Alpha occ. eigenvalues -- -0.25555 -0.24987 -0.24535 -0.24336 -0.21758 Alpha occ. eigenvalues -- -0.21381 -0.18950 -0.16775 Alpha virt. eigenvalues -- -0.05030 -0.02617 -0.01970 -0.01869 -0.01079 Alpha virt. eigenvalues -- -0.00794 0.00150 0.01392 0.01733 0.02137 Alpha virt. eigenvalues -- 0.02635 0.02874 0.04701 0.04950 0.05155 Alpha virt. eigenvalues -- 0.05611 0.05693 0.06580 0.06709 0.07951 Alpha virt. eigenvalues -- 0.08718 0.09600 0.10103 0.10233 0.10866 Alpha virt. eigenvalues -- 0.11252 0.11566 0.11999 0.12036 0.12354 Alpha virt. eigenvalues -- 0.12572 0.12757 0.13089 0.13280 0.13578 Alpha virt. eigenvalues -- 0.14024 0.14365 0.15023 0.15178 0.15360 Alpha virt. eigenvalues -- 0.15450 0.15791 0.16169 0.16587 0.16936 Alpha virt. eigenvalues -- 0.17132 0.17369 0.17583 0.17892 0.18040 Alpha virt. eigenvalues -- 0.18452 0.18598 0.18949 0.19164 0.19633 Alpha virt. eigenvalues -- 0.19882 0.20151 0.20496 0.20654 0.21290 Alpha virt. eigenvalues -- 0.21607 0.21861 0.22354 0.22427 0.22903 Alpha virt. eigenvalues -- 0.23212 0.23819 0.24346 0.24932 0.25035 Alpha virt. eigenvalues -- 0.25298 0.25776 0.25983 0.26096 0.26353 Alpha virt. eigenvalues -- 0.26411 0.27126 0.27694 0.27907 0.28336 Alpha virt. eigenvalues -- 0.29103 0.30089 0.30293 0.30416 0.30696 Alpha virt. eigenvalues -- 0.30990 0.31332 0.31398 0.31522 0.31944 Alpha virt. eigenvalues -- 0.32685 0.33043 0.33833 0.34357 0.35519 Alpha virt. eigenvalues -- 0.36969 0.38030 0.39087 0.39413 0.39876 Alpha virt. eigenvalues -- 0.40178 0.40317 0.41257 0.41818 0.42565 Alpha virt. eigenvalues -- 0.44359 0.44815 0.47578 0.48045 0.49091 Alpha virt. eigenvalues -- 0.49692 0.50432 0.50780 0.51830 0.52052 Alpha virt. eigenvalues -- 0.52995 0.53041 0.53350 0.53753 0.54374 Alpha virt. eigenvalues -- 0.54777 0.54905 0.55021 0.55351 0.55599 Alpha virt. eigenvalues -- 0.55692 0.55770 0.56607 0.56810 0.56946 Alpha virt. eigenvalues -- 0.57277 0.57550 0.58056 0.58472 0.58895 Alpha virt. eigenvalues -- 0.59260 0.59523 0.59612 0.60106 0.60301 Alpha virt. eigenvalues -- 0.60437 0.60649 0.60940 0.61222 0.61592 Alpha virt. eigenvalues -- 0.61821 0.61926 0.62207 0.62407 0.62464 Alpha virt. eigenvalues -- 0.62849 0.63062 0.63507 0.63551 0.63904 Alpha virt. eigenvalues -- 0.64062 0.64760 0.65139 0.65496 0.66208 Alpha virt. eigenvalues -- 0.66472 0.67103 0.67558 0.67664 0.68528 Alpha virt. eigenvalues -- 0.68678 0.69625 0.70048 0.70265 0.71316 Alpha virt. eigenvalues -- 0.72035 0.72738 0.72884 0.73727 0.74602 Alpha virt. eigenvalues -- 0.75076 0.75731 0.76187 0.76477 0.76966 Alpha virt. eigenvalues -- 0.77217 0.77551 0.77750 0.79194 0.79586 Alpha virt. eigenvalues -- 0.80402 0.80588 0.80850 0.81328 0.81624 Alpha virt. eigenvalues -- 0.81900 0.82489 0.82888 0.83154 0.83405 Alpha virt. eigenvalues -- 0.83686 0.84115 0.84320 0.84424 0.84626 Alpha virt. eigenvalues -- 0.84767 0.85114 0.85179 0.85536 0.86158 Alpha virt. eigenvalues -- 0.86330 0.86463 0.86951 0.86999 0.87299 Alpha virt. eigenvalues -- 0.87595 0.88290 0.88451 0.88696 0.88806 Alpha virt. eigenvalues -- 0.89221 0.89621 0.89937 0.90164 0.90744 Alpha virt. eigenvalues -- 0.90882 0.91213 0.91701 0.92364 0.92506 Alpha virt. eigenvalues -- 0.92925 0.93715 0.94072 0.94268 0.94975 Alpha virt. eigenvalues -- 0.95342 0.95609 0.95820 0.95968 0.97052 Alpha virt. eigenvalues -- 0.97423 0.97862 0.98003 0.98637 0.98941 Alpha virt. eigenvalues -- 1.00818 1.01297 1.01536 1.02512 1.03010 Alpha virt. eigenvalues -- 1.03241 1.03409 1.03651 1.04575 1.05241 Alpha virt. eigenvalues -- 1.05862 1.06522 1.06766 1.07401 1.07883 Alpha virt. eigenvalues -- 1.08977 1.09283 1.10439 1.11815 1.12255 Alpha virt. eigenvalues -- 1.13548 1.13564 1.14055 1.14614 1.15578 Alpha virt. eigenvalues -- 1.15879 1.16290 1.16687 1.17191 1.17728 Alpha virt. eigenvalues -- 1.17926 1.18409 1.18985 1.19873 1.20219 Alpha virt. eigenvalues -- 1.20415 1.21628 1.22076 1.22753 1.23428 Alpha virt. eigenvalues -- 1.24042 1.24268 1.25466 1.25588 1.26485 Alpha virt. eigenvalues -- 1.27411 1.27604 1.28031 1.28798 1.29589 Alpha virt. eigenvalues -- 1.30292 1.30550 1.31860 1.32672 1.33146 Alpha virt. eigenvalues -- 1.34033 1.35122 1.35236 1.35610 1.38282 Alpha virt. eigenvalues -- 1.38922 1.39591 1.40174 1.40894 1.42067 Alpha virt. eigenvalues -- 1.42414 1.43137 1.43571 1.43750 1.44525 Alpha virt. eigenvalues -- 1.45170 1.45869 1.46237 1.46418 1.47108 Alpha virt. eigenvalues -- 1.47743 1.48089 1.48381 1.48957 1.49052 Alpha virt. eigenvalues -- 1.49265 1.49508 1.49562 1.49694 1.50214 Alpha virt. eigenvalues -- 1.50393 1.50808 1.50887 1.51860 1.52046 Alpha virt. eigenvalues -- 1.52616 1.53274 1.53808 1.54351 1.55234 Alpha virt. eigenvalues -- 1.55471 1.57305 1.59036 1.59129 1.60572 Alpha virt. eigenvalues -- 1.62720 1.63835 1.65049 1.66084 1.67706 Alpha virt. eigenvalues -- 1.68544 1.69790 1.71078 1.73028 1.77011 Alpha virt. eigenvalues -- 1.77575 1.77642 1.78268 1.78861 1.79496 Alpha virt. eigenvalues -- 1.79650 1.80594 1.80864 1.81185 1.81932 Alpha virt. eigenvalues -- 1.82384 1.82640 1.83170 1.84583 1.84762 Alpha virt. eigenvalues -- 1.86352 1.86501 1.87320 1.87693 1.87934 Alpha virt. eigenvalues -- 1.88398 1.88801 1.88952 1.90986 1.91604 Alpha virt. eigenvalues -- 1.92174 1.92619 1.93351 1.93533 1.93790 Alpha virt. eigenvalues -- 1.94797 1.95886 1.96111 1.96439 1.97258 Alpha virt. eigenvalues -- 1.98336 1.98451 1.99141 1.99290 1.99962 Alpha virt. eigenvalues -- 2.00366 2.00819 2.01304 2.01509 2.02036 Alpha virt. eigenvalues -- 2.02213 2.02643 2.03775 2.04458 2.04775 Alpha virt. eigenvalues -- 2.05599 2.07307 2.08563 2.08898 2.09826 Alpha virt. eigenvalues -- 2.10448 2.10917 2.11634 2.12529 2.13477 Alpha virt. eigenvalues -- 2.13709 2.13925 2.15397 2.15928 2.16368 Alpha virt. eigenvalues -- 2.16513 2.17623 2.18018 2.18464 2.19441 Alpha virt. eigenvalues -- 2.19921 2.20745 2.21552 2.21698 2.22249 Alpha virt. eigenvalues -- 2.22597 2.22821 2.25383 2.25416 2.25858 Alpha virt. eigenvalues -- 2.26139 2.27714 2.28489 2.28761 2.29119 Alpha virt. eigenvalues -- 2.29342 2.29613 2.29940 2.30205 2.30274 Alpha virt. eigenvalues -- 2.30897 2.31827 2.31897 2.32321 2.34331 Alpha virt. eigenvalues -- 2.35303 2.35491 2.36836 2.39249 2.40103 Alpha virt. eigenvalues -- 2.42324 2.42652 2.43182 2.45582 2.46959 Alpha virt. eigenvalues -- 2.48653 2.49293 2.49704 2.51151 2.53398 Alpha virt. eigenvalues -- 2.53791 2.53944 2.55967 2.56345 2.56581 Alpha virt. eigenvalues -- 2.59918 2.62743 2.63116 2.64813 2.64945 Alpha virt. eigenvalues -- 2.65505 2.66037 2.66183 2.67025 2.67980 Alpha virt. eigenvalues -- 2.68028 2.68235 2.68420 2.69084 2.69517 Alpha virt. eigenvalues -- 2.69906 2.70335 2.70655 2.71281 2.71810 Alpha virt. eigenvalues -- 2.72209 2.73487 2.74910 2.75565 2.76098 Alpha virt. eigenvalues -- 2.77836 2.77943 2.79095 2.83855 2.83921 Alpha virt. eigenvalues -- 2.85171 2.85921 2.86943 2.90659 2.91919 Alpha virt. eigenvalues -- 2.92158 2.95691 2.98363 2.98853 3.02247 Alpha virt. eigenvalues -- 3.03980 3.05205 3.12130 3.14424 3.30463 Alpha virt. eigenvalues -- 3.30893 3.33671 3.34683 3.38736 3.48108 Alpha virt. eigenvalues -- 3.49019 3.69124 4.18152 4.28444 21.48482 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Si 0.628048 2 C -0.315367 3 C -0.010491 4 C -0.161236 5 C -0.122683 6 C -0.139236 7 C -0.146568 8 C 0.024044 9 C 0.018279 10 C -0.164497 11 C -0.166235 12 C -0.149365 13 C -0.177284 14 C 0.015820 15 C -0.312640 16 C 0.001532 17 C -0.162192 18 C -0.125629 19 C -0.140227 20 C -0.150005 21 C 0.033975 22 C 0.018477 23 C -0.169226 24 C -0.156215 25 C -0.146735 26 C -0.176769 27 C -0.006519 28 B -0.228358 29 H 0.131211 30 H 0.128209 31 H 0.127632 32 H -0.009384 33 H 0.130180 34 H -0.066219 35 H -0.016010 36 H 0.008082 37 H 0.133538 38 H 0.122815 39 H 0.125049 40 H 0.154497 41 H 0.129499 42 H 0.126982 43 H 0.126487 44 H 0.127166 45 H 0.129791 46 H 0.120327 47 H 0.124651 48 H 0.155869 49 C -0.676327 50 O -0.577176 51 C -0.020702 52 C -0.044424 53 C -0.318553 54 H 0.206714 55 H 0.190773 56 C -0.305876 57 H 0.179656 58 H 0.207955 59 H 0.160749 60 H 0.164149 61 H 0.158983 62 H 0.166697 63 H 0.167796 64 Nd 0.695577 65 H 0.174677 66 H 0.174795 67 C -0.069508 68 C -0.181680 69 C -0.181372 70 C -0.121656 71 H 0.148719 72 C -0.121845 73 H 0.146412 74 C -0.132689 75 H 0.128371 76 H 0.128386 77 H 0.128325 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 0.628048 2 C -0.315367 3 C -0.010491 4 C -0.030025 5 C 0.005527 6 C -0.011604 7 C -0.016388 8 C 0.024044 9 C 0.018279 10 C -0.030958 11 C -0.043420 12 C -0.024316 13 C -0.022787 14 C 0.015820 15 C -0.312640 16 C 0.001532 17 C -0.032693 18 C 0.001354 19 C -0.013740 20 C -0.022839 21 C 0.033975 22 C 0.018477 23 C -0.039435 24 C -0.035888 25 C -0.022084 26 C -0.020900 27 C -0.006519 28 B -0.311889 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 C -0.159059 50 O -0.577176 51 C 0.376785 52 C 0.343187 53 C 0.006346 54 H 0.000000 55 H 0.000000 56 C 0.019804 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 Nd 0.695577 65 H 0.000000 66 H 0.000000 67 C -0.069508 68 C -0.032961 69 C -0.034960 70 C 0.006715 71 H 0.000000 72 C 0.006541 73 H 0.000000 74 C -0.004364 75 H 0.000000 76 H 0.000000 77 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 17950.3039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8586 Y= -5.6206 Z= -0.4080 Tot= 5.7004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -264.4059 YY= -247.5303 ZZ= -269.1783 XY= 15.6441 XZ= 2.4664 YZ= 0.2317 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0344 YY= 12.8412 ZZ= -8.8068 XY= 15.6441 XZ= 2.4664 YZ= 0.2317 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.6049 YYY= -28.6877 ZZZ= 16.0986 XYY= -46.3379 XXY= -113.7272 XXZ= -21.0063 XZZ= -74.4019 YZZ= -16.3586 YYZ= 3.5144 XYZ= 4.7432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-10024.5658 YYYY= -7057.2834 ZZZZ= -7517.3777 XXXY= 116.9865 XXXZ= 73.6020 YYYX= 156.1681 YYYZ= -0.2671 ZZZX= -61.8988 ZZZY= 19.9684 XXYY= -2868.0130 XXZZ= -2771.2494 YYZZ= -2415.8335 XXYZ= 7.4085 YYXZ= 13.6119 ZZXY= -39.7373 N-N= 5.159634861260D+03 E-N=-1.462638573207D+04 KE= 1.820119243402D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu May 20 20:45:13 2010, MaxMem= 262144000 cpu: 3.8 (Enter /usr/local/bin/g03-e01/g03/l9999.exe) Test job not archived. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\Gen\C37H36B1Nd1O1Si1\FN\20-May-2010\0 \\#p b3lyp/gen pseudo=read opt iop(4/5=2,4/11=1) gfinput\\PhMeSiFlu2Nd BH4THF\\0,1\Si,2.2730327448,1.0317229251,-0.0826891266\C,1.241234349,0 .6603178848,1.4512846642\C,0.3846656665,1.5992275499,2.1631142447\C,0. 2883861722,3.0189827831,2.1316955695\C,-0.627614835,3.6682448473,2.939 4894358\C,-1.4998793755,2.9535405026,3.7940453651\C,-1.4544307001,1.57 29606146,3.8378716086\C,-0.5257287461,0.8832199964,3.0286280282\C,-0.2 124416395,-0.5207292393,2.9152362891\C,-0.7004911438,-1.6464212966,3.6 152973529\C,-0.1239377466,-2.8861191277,3.3978498998\C,0.9302543361,-3 .027721041,2.4605225494\C,1.4142455625,-1.9467779196,1.7444157862\C,0. 8801644669,-0.6458418732,1.9722015436\C,1.0181059041,0.8532433977,-1.4 762776199\C,0.1079978158,1.8785903401,-1.9664365331\C,0.077360542,3.29 07428026,-1.7924568747\C,-0.9153732247,4.0398462262,-2.3966373402\C,-1 .9254761719,3.4358136739,-3.1835198729\C,-1.939971233,2.0663669989,-3. 3654288868\C,-0.9377127165,1.2760658049,-2.7619960267\C,-0.6760467785, -0.1406231073,-2.8156295808\C,-1.3294327874,-1.1896646592,-3.498527179 8\C,-0.8224563304,-2.4755220253,-3.4195869019\C,0.3372235815,-2.737822 2487,-2.6491762767\C,0.9974132063,-1.7305461736,-1.9647801256\C,0.5285 855085,-0.3879575606,-2.048624055\B,-3.4281165319,1.5970724315,0.37990 89705\H,0.9551217009,3.6000506186,1.505945418\H,-0.6772714492,4.753733 0991,2.9187562566\H,-2.20845621,3.4952947041,4.4135582614\H,-3.3237385 995,0.7430865233,1.269642153\H,-2.1212686461,1.0201049612,4.4950702014 \H,-4.4268093368,2.2545873169,0.4944473721\H,-3.3756640658,1.020663410 8,-0.7121154507\H,-2.4178322045,2.3210968921,0.451788987\H,-1.49800026 03,-1.5288675379,4.3453585517\H,-0.471477933,-3.7537793223,3.952179155 5\H,1.3761359019,-4.0075948591,2.30765666\H,2.2425300679,-2.0821922786 ,1.0581799363\H,0.8505480263,3.7889242298,-1.2196231342\H,-0.917772522 8,5.119240568,-2.2691346841\H,-2.6897162851,4.0550528908,-3.6439734941 \H,-2.7104825682,1.5993505792,-3.9742842886\H,-2.2086479248,-0.9793777 058,-4.1038226469\H,-1.3037003343,-3.2859579143,-3.9606582738\H,0.7299 820906,-3.7510940288,-2.6086362112\H,1.9012210454,-1.958198355,-1.4107 396367\C,3.107061286,2.7365885633,-0.0302958714\O,-2.422642659,-1.8054 780171,-0.0623986015\C,-3.7994811181,-1.8360376098,-0.5709904201\C,-1. 9689697696,-3.1656470545,0.219684508\C,-4.1649715454,-3.3178999586,-0. 6771319755\H,-4.4195468653,-1.2925498574,0.1454623786\H,-3.8177909145, -1.3125483281,-1.528590329\C,-3.2517549682,-3.973197397,0.3701445402\H ,-1.3652795258,-3.5038581773,-0.6280064557\H,-1.354541983,-3.128038159 3,1.118965223\H,-3.9300433301,-3.6998695954,-1.6768258337\H,-5.2290438 979,-3.4869658904,-0.4885765429\H,-3.0903461614,-5.0406606797,0.192982 2752\H,-3.6649061071,-3.8497260081,1.3779364916\H,2.4475800946,3.59788 213,0.0968914175\Nd,-1.1163705575,0.3446336934,0.1291255084\H,3.827654 1335,2.7459138938,0.7964961724\H,3.6710820935,2.8827544283,-0.95943021 92\C,3.7421793444,-0.1504497269,-0.2816296532\C,4.2224870464,-0.503394 1942,-1.5567561496\C,4.4864576186,-0.5747513766,0.8357566177\C,5.38825 83434,-1.2574420773,-1.7109144556\H,3.675174777,-0.1877678504,-2.44236 69501\C,5.6528003456,-1.3286765487,0.6883258424\H,4.1467485221,-0.3167 613147,1.8368118929\C,6.1051593925,-1.673567406,-0.5872557827\H,5.7358 866104,-1.5199654552,-2.7071118403\H,6.2072898616,-1.6469797614,1.5677 506284\H,7.0121415451,-2.2613035642,-0.7046954553\\Version=AM64L-G03Re vE.01\State=1-A\HF=-1854.8093431\RMSD=4.358e-09\RMSF=5.793e-05\Thermal =0.\Dipole=-0.3355094,-2.2085141,-0.1992136\PG=C01 [X(C37H36B1Nd1O1Si1 )]\\@