Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269265/Gau-99227.inp" -scrdir="/scratch/webmo-1704971/269265/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 99228. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) ----------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C26H28O2N2 model Ugi product (MeOH) ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 N 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 N 16 B27 15 A26 14 D25 0 C 28 B28 16 A27 15 D26 0 C 29 B29 28 A28 16 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 C 33 B33 32 A32 31 D31 0 C 34 B34 33 A33 32 D32 0 H 35 B35 34 A34 33 D33 0 H 34 B36 33 A35 32 D34 0 H 33 B37 32 A36 31 D35 0 H 32 B38 31 A37 30 D36 0 H 31 B39 30 A38 35 D37 0 H 29 B40 28 A39 16 D38 0 H 29 B41 28 A40 16 D39 0 C 28 B42 16 A41 15 D40 0 C 43 B43 28 A42 16 D41 0 C 44 B44 43 A43 28 D42 0 C 45 B45 44 A44 43 D43 0 C 46 B46 45 A45 44 D44 0 C 47 B47 46 A46 45 D45 0 C 48 B48 47 A47 46 D46 0 H 49 B49 48 A48 47 D47 0 H 48 B50 47 A49 46 D48 0 H 47 B51 46 A50 45 D49 0 H 46 B52 45 A51 44 D50 0 H 45 B53 44 A52 49 D51 0 O 43 B54 28 A53 16 D52 0 H 16 B55 15 A54 14 D53 0 O 15 B56 16 A55 17 D54 0 H 14 B57 1 A56 2 D55 0 Variables: B1 1.53609 B2 1.0923 B3 1.09215 B4 1.089 B5 1.53623 B6 1.09206 B7 1.0891 B8 1.09226 B9 1.53366 B10 1.09301 B11 1.09065 B12 1.09286 B13 1.48496 B14 1.34375 B15 1.55752 B16 1.5226 B17 1.39802 B18 1.3917 B19 1.39099 B20 1.3925 B21 1.39134 B22 1.08138 B23 1.08359 B24 1.0834 B25 1.08343 B26 1.08461 B27 1.47292 B28 1.46461 B29 1.51944 B30 1.39403 B31 1.39448 B32 1.39029 B33 1.39373 B34 1.38977 B35 1.08514 B36 1.08367 B37 1.08347 B38 1.08382 B39 1.08359 B40 1.08846 B41 1.09466 B42 1.36355 B43 1.50418 B44 1.39618 B45 1.39156 B46 1.39156 B47 1.39296 B48 1.38971 B49 1.083 B50 1.08333 B51 1.08336 B52 1.08331 B53 1.0825 B54 1.23198 B55 1.09337 B56 1.22777 B57 1.00895 A1 110.54589 A2 109.70101 A3 111.0231 A4 110.84053 A5 110.58645 A6 110.95256 A7 109.73923 A8 109.69566 A9 111.08693 A10 109.87864 A11 111.07901 A12 110.05269 A13 126.82293 A14 115.8047 A15 117.26334 A16 118.72928 A17 120.98027 A18 119.97901 A19 119.56312 A20 120.43451 A21 119.84185 A22 120.00895 A23 120.22429 A24 119.77471 A25 119.53989 A26 111.09428 A27 115.04613 A28 115.85964 A29 122.90514 A30 120.39962 A31 120.41453 A32 119.47297 A33 120.08411 A34 119.60116 A35 120.12833 A36 120.30875 A37 119.54594 A38 119.77816 A39 108.16516 A40 107.93747 A41 119.98472 A42 119.18491 A43 122.27782 A44 120.19624 A45 120.18673 A46 119.81566 A47 120.08758 A48 120.20121 A49 120.12297 A50 120.08909 A51 119.66401 A52 120.15313 A53 121.70739 A54 101.76968 A55 119.16408 A56 116.52025 D1 119.30489 D2 -120.70901 D3 -179.38183 D4 179.26772 D5 -60.12847 D6 59.89194 D7 -57.98343 D8 179.47801 D9 -61.05766 D10 58.49528 D11 58.35785 D12 61.53592 D13 -175.49719 D14 -6.30465 D15 97.20026 D16 -179.64203 D17 -0.34844 D18 0.04833 D19 0.21069 D20 179.31219 D21 -179.91516 D22 -179.73296 D23 -179.87796 D24 -179.41038 D25 -139.86467 D26 -145.73594 D27 73.63905 D28 16.03543 D29 178.1815 D30 -0.19052 D31 0.39664 D32 -0.04406 D33 179.57243 D34 179.63792 D35 -179.92888 D36 179.7176 D37 178.31356 D38 -163.03392 D39 -48.73559 D40 46.73022 D41 -175.55016 D42 55.90137 D43 174.80789 D44 0.85349 D45 -0.76492 D46 -0.34834 D47 -178.74903 D48 -179.92289 D49 179.50451 D50 -179.15124 D51 -178.99257 D52 3.74671 D53 109.11549 D54 179.6173 D55 -123.06011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,6) 1.5362 estimate D2E/DX2 ! ! R3 R(1,10) 1.5337 estimate D2E/DX2 ! ! R4 R(1,14) 1.485 estimate D2E/DX2 ! ! R5 R(2,3) 1.0923 estimate D2E/DX2 ! ! R6 R(2,4) 1.0921 estimate D2E/DX2 ! ! R7 R(2,5) 1.089 estimate D2E/DX2 ! ! R8 R(6,7) 1.0921 estimate D2E/DX2 ! ! R9 R(6,8) 1.0891 estimate D2E/DX2 ! ! R10 R(6,9) 1.0923 estimate D2E/DX2 ! ! R11 R(10,11) 1.093 estimate D2E/DX2 ! ! R12 R(10,12) 1.0907 estimate D2E/DX2 ! ! R13 R(10,13) 1.0929 estimate D2E/DX2 ! ! R14 R(14,15) 1.3437 estimate D2E/DX2 ! ! R15 R(14,58) 1.009 estimate D2E/DX2 ! ! R16 R(15,16) 1.5575 estimate D2E/DX2 ! ! R17 R(15,57) 1.2278 estimate D2E/DX2 ! ! R18 R(16,17) 1.5226 estimate D2E/DX2 ! ! R19 R(16,28) 1.4729 estimate D2E/DX2 ! ! R20 R(16,56) 1.0934 estimate D2E/DX2 ! ! R21 R(17,18) 1.398 estimate D2E/DX2 ! ! R22 R(17,22) 1.3991 estimate D2E/DX2 ! ! R23 R(18,19) 1.3917 estimate D2E/DX2 ! ! R24 R(18,27) 1.0846 estimate D2E/DX2 ! ! R25 R(19,20) 1.391 estimate D2E/DX2 ! ! R26 R(19,26) 1.0834 estimate D2E/DX2 ! ! R27 R(20,21) 1.3925 estimate D2E/DX2 ! ! R28 R(20,25) 1.0834 estimate D2E/DX2 ! ! R29 R(21,22) 1.3913 estimate D2E/DX2 ! ! R30 R(21,24) 1.0836 estimate D2E/DX2 ! ! R31 R(22,23) 1.0814 estimate D2E/DX2 ! ! R32 R(28,29) 1.4646 estimate D2E/DX2 ! ! R33 R(28,43) 1.3635 estimate D2E/DX2 ! ! R34 R(29,30) 1.5194 estimate D2E/DX2 ! ! R35 R(29,41) 1.0885 estimate D2E/DX2 ! ! R36 R(29,42) 1.0947 estimate D2E/DX2 ! ! R37 R(30,31) 1.394 estimate D2E/DX2 ! ! R38 R(30,35) 1.3981 estimate D2E/DX2 ! ! R39 R(31,32) 1.3945 estimate D2E/DX2 ! ! R40 R(31,40) 1.0836 estimate D2E/DX2 ! ! R41 R(32,33) 1.3903 estimate D2E/DX2 ! ! R42 R(32,39) 1.0838 estimate D2E/DX2 ! ! R43 R(33,34) 1.3937 estimate D2E/DX2 ! ! R44 R(33,38) 1.0835 estimate D2E/DX2 ! ! R45 R(34,35) 1.3898 estimate D2E/DX2 ! ! R46 R(34,37) 1.0837 estimate D2E/DX2 ! ! R47 R(35,36) 1.0851 estimate D2E/DX2 ! ! R48 R(43,44) 1.5042 estimate D2E/DX2 ! ! R49 R(43,55) 1.232 estimate D2E/DX2 ! ! R50 R(44,45) 1.3962 estimate D2E/DX2 ! ! R51 R(44,49) 1.3973 estimate D2E/DX2 ! ! R52 R(45,46) 1.3916 estimate D2E/DX2 ! ! R53 R(45,54) 1.0825 estimate D2E/DX2 ! ! R54 R(46,47) 1.3916 estimate D2E/DX2 ! ! R55 R(46,53) 1.0833 estimate D2E/DX2 ! ! R56 R(47,48) 1.393 estimate D2E/DX2 ! ! R57 R(47,52) 1.0834 estimate D2E/DX2 ! ! R58 R(48,49) 1.3897 estimate D2E/DX2 ! ! R59 R(48,51) 1.0833 estimate D2E/DX2 ! ! R60 R(49,50) 1.083 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8405 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.6957 estimate D2E/DX2 ! ! A3 A(2,1,14) 110.0527 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.7862 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.2805 estimate D2E/DX2 ! ! A6 A(10,1,14) 106.0736 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5459 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.701 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.0231 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.2512 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.6908 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.5587 estimate D2E/DX2 ! ! A13 A(1,6,7) 110.5865 estimate D2E/DX2 ! ! A14 A(1,6,8) 110.9526 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.7392 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.6229 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.2686 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.6023 estimate D2E/DX2 ! ! A19 A(1,10,11) 111.0869 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.8786 estimate D2E/DX2 ! ! A21 A(1,10,13) 111.079 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.0146 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.5886 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.0898 estimate D2E/DX2 ! ! A25 A(1,14,15) 126.8229 estimate D2E/DX2 ! ! A26 A(1,14,58) 116.5202 estimate D2E/DX2 ! ! A27 A(15,14,58) 116.5093 estimate D2E/DX2 ! ! A28 A(14,15,16) 115.8047 estimate D2E/DX2 ! ! A29 A(14,15,57) 124.7382 estimate D2E/DX2 ! ! A30 A(16,15,57) 119.1641 estimate D2E/DX2 ! ! A31 A(15,16,17) 117.2633 estimate D2E/DX2 ! ! A32 A(15,16,28) 111.0943 estimate D2E/DX2 ! ! A33 A(15,16,56) 101.7697 estimate D2E/DX2 ! ! A34 A(17,16,28) 113.9944 estimate D2E/DX2 ! ! A35 A(17,16,56) 106.2666 estimate D2E/DX2 ! ! A36 A(28,16,56) 104.7266 estimate D2E/DX2 ! ! A37 A(16,17,18) 118.7293 estimate D2E/DX2 ! ! A38 A(16,17,22) 122.7072 estimate D2E/DX2 ! ! A39 A(18,17,22) 118.5635 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.9803 estimate D2E/DX2 ! ! A41 A(17,18,27) 119.5399 estimate D2E/DX2 ! ! A42 A(19,18,27) 119.4795 estimate D2E/DX2 ! ! A43 A(18,19,20) 119.979 estimate D2E/DX2 ! ! A44 A(18,19,26) 119.7747 estimate D2E/DX2 ! ! A45 A(20,19,26) 120.2446 estimate D2E/DX2 ! ! A46 A(19,20,21) 119.5631 estimate D2E/DX2 ! ! A47 A(19,20,25) 120.2243 estimate D2E/DX2 ! ! A48 A(21,20,25) 120.2122 estimate D2E/DX2 ! ! A49 A(20,21,22) 120.4345 estimate D2E/DX2 ! ! A50 A(20,21,24) 120.009 estimate D2E/DX2 ! ! A51 A(22,21,24) 119.5564 estimate D2E/DX2 ! ! A52 A(17,22,21) 120.4783 estimate D2E/DX2 ! ! A53 A(17,22,23) 119.6778 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8418 estimate D2E/DX2 ! ! A55 A(16,28,29) 115.0461 estimate D2E/DX2 ! ! A56 A(16,28,43) 119.9847 estimate D2E/DX2 ! ! A57 A(29,28,43) 123.6855 estimate D2E/DX2 ! ! A58 A(28,29,30) 115.8596 estimate D2E/DX2 ! ! A59 A(28,29,41) 108.1652 estimate D2E/DX2 ! ! A60 A(28,29,42) 107.9375 estimate D2E/DX2 ! ! A61 A(30,29,41) 109.4985 estimate D2E/DX2 ! ! A62 A(30,29,42) 108.9101 estimate D2E/DX2 ! ! A63 A(41,29,42) 106.0193 estimate D2E/DX2 ! ! A64 A(29,30,31) 122.9051 estimate D2E/DX2 ! ! A65 A(29,30,35) 118.2271 estimate D2E/DX2 ! ! A66 A(31,30,35) 118.8524 estimate D2E/DX2 ! ! A67 A(30,31,32) 120.3996 estimate D2E/DX2 ! ! A68 A(30,31,40) 119.7782 estimate D2E/DX2 ! ! A69 A(32,31,40) 119.809 estimate D2E/DX2 ! ! A70 A(31,32,33) 120.4145 estimate D2E/DX2 ! ! A71 A(31,32,39) 119.5459 estimate D2E/DX2 ! ! A72 A(33,32,39) 120.0395 estimate D2E/DX2 ! ! A73 A(32,33,34) 119.473 estimate D2E/DX2 ! ! A74 A(32,33,38) 120.3087 estimate D2E/DX2 ! ! A75 A(34,33,38) 120.2175 estimate D2E/DX2 ! ! A76 A(33,34,35) 120.0841 estimate D2E/DX2 ! ! A77 A(33,34,37) 120.1283 estimate D2E/DX2 ! ! A78 A(35,34,37) 119.7868 estimate D2E/DX2 ! ! A79 A(30,35,34) 120.7724 estimate D2E/DX2 ! ! A80 A(30,35,36) 119.6264 estimate D2E/DX2 ! ! A81 A(34,35,36) 119.6012 estimate D2E/DX2 ! ! A82 A(28,43,44) 119.1849 estimate D2E/DX2 ! ! A83 A(28,43,55) 121.7074 estimate D2E/DX2 ! ! A84 A(44,43,55) 119.104 estimate D2E/DX2 ! ! A85 A(43,44,45) 122.2778 estimate D2E/DX2 ! ! A86 A(43,44,49) 118.1359 estimate D2E/DX2 ! ! A87 A(45,44,49) 119.3767 estimate D2E/DX2 ! ! A88 A(44,45,46) 120.1962 estimate D2E/DX2 ! ! A89 A(44,45,54) 120.1531 estimate D2E/DX2 ! ! A90 A(46,45,54) 119.6453 estimate D2E/DX2 ! ! A91 A(45,46,47) 120.1867 estimate D2E/DX2 ! ! A92 A(45,46,53) 119.664 estimate D2E/DX2 ! ! A93 A(47,46,53) 120.1493 estimate D2E/DX2 ! ! A94 A(46,47,48) 119.8157 estimate D2E/DX2 ! ! A95 A(46,47,52) 120.0891 estimate D2E/DX2 ! ! A96 A(48,47,52) 120.0947 estimate D2E/DX2 ! ! A97 A(47,48,49) 120.0876 estimate D2E/DX2 ! ! A98 A(47,48,51) 120.123 estimate D2E/DX2 ! ! A99 A(49,48,51) 119.7881 estimate D2E/DX2 ! ! A100 A(44,49,48) 120.3187 estimate D2E/DX2 ! ! A101 A(44,49,50) 119.4799 estimate D2E/DX2 ! ! A102 A(48,49,50) 120.2012 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.3818 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0769 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.9092 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -57.9834 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 61.3215 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -178.6924 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 58.3579 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 177.6627 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -62.3512 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.2677 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.1285 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.8919 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 57.9226 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 178.5264 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -61.4531 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -58.6048 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 61.999 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -177.9806 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.478 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -61.0577 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 58.4953 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -58.492 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 60.9723 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -179.4747 estimate D2E/DX2 ! ! D25 D(14,1,10,11) 60.6521 estimate D2E/DX2 ! ! D26 D(14,1,10,12) -179.8836 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -60.3307 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 61.5359 estimate D2E/DX2 ! ! D29 D(2,1,14,58) -123.0601 estimate D2E/DX2 ! ! D30 D(6,1,14,15) -61.0551 estimate D2E/DX2 ! ! D31 D(6,1,14,58) 114.3489 estimate D2E/DX2 ! ! D32 D(10,1,14,15) -179.8738 estimate D2E/DX2 ! ! D33 D(10,1,14,58) -4.4698 estimate D2E/DX2 ! ! D34 D(1,14,15,16) -175.4972 estimate D2E/DX2 ! ! D35 D(1,14,15,57) -1.7915 estimate D2E/DX2 ! ! D36 D(58,14,15,16) 9.0984 estimate D2E/DX2 ! ! D37 D(58,14,15,57) -177.1959 estimate D2E/DX2 ! ! D38 D(14,15,16,17) -6.3046 estimate D2E/DX2 ! ! D39 D(14,15,16,28) -139.8647 estimate D2E/DX2 ! ! D40 D(14,15,16,56) 109.1155 estimate D2E/DX2 ! ! D41 D(57,15,16,17) 179.6173 estimate D2E/DX2 ! ! D42 D(57,15,16,28) 46.0573 estimate D2E/DX2 ! ! D43 D(57,15,16,56) -64.9626 estimate D2E/DX2 ! ! D44 D(15,16,17,18) 97.2003 estimate D2E/DX2 ! ! D45 D(15,16,17,22) -82.8239 estimate D2E/DX2 ! ! D46 D(28,16,17,18) -130.5349 estimate D2E/DX2 ! ! D47 D(28,16,17,22) 49.4409 estimate D2E/DX2 ! ! D48 D(56,16,17,18) -15.7172 estimate D2E/DX2 ! ! D49 D(56,16,17,22) 164.2586 estimate D2E/DX2 ! ! D50 D(15,16,28,29) -145.7359 estimate D2E/DX2 ! ! D51 D(15,16,28,43) 46.7302 estimate D2E/DX2 ! ! D52 D(17,16,28,29) 79.1002 estimate D2E/DX2 ! ! D53 D(17,16,28,43) -88.4337 estimate D2E/DX2 ! ! D54 D(56,16,28,29) -36.6221 estimate D2E/DX2 ! ! D55 D(56,16,28,43) 155.8441 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -179.642 estimate D2E/DX2 ! ! D57 D(16,17,18,27) 0.5665 estimate D2E/DX2 ! ! D58 D(22,17,18,19) 0.3811 estimate D2E/DX2 ! ! D59 D(22,17,18,27) -179.4104 estimate D2E/DX2 ! ! D60 D(16,17,22,21) 179.9044 estimate D2E/DX2 ! ! D61 D(16,17,22,23) 0.4172 estimate D2E/DX2 ! ! D62 D(18,17,22,21) -0.1197 estimate D2E/DX2 ! ! D63 D(18,17,22,23) -179.607 estimate D2E/DX2 ! ! D64 D(17,18,19,20) -0.3484 estimate D2E/DX2 ! ! D65 D(17,18,19,26) -179.878 estimate D2E/DX2 ! ! D66 D(27,18,19,20) 179.4432 estimate D2E/DX2 ! ! D67 D(27,18,19,26) -0.0863 estimate D2E/DX2 ! ! D68 D(18,19,20,21) 0.0483 estimate D2E/DX2 ! ! D69 D(18,19,20,25) -179.733 estimate D2E/DX2 ! ! D70 D(26,19,20,21) 179.5756 estimate D2E/DX2 ! ! D71 D(26,19,20,25) -0.2057 estimate D2E/DX2 ! ! D72 D(19,20,21,22) 0.2107 estimate D2E/DX2 ! ! D73 D(19,20,21,24) -179.9152 estimate D2E/DX2 ! ! D74 D(25,20,21,22) 179.992 estimate D2E/DX2 ! ! D75 D(25,20,21,24) -0.1338 estimate D2E/DX2 ! ! D76 D(20,21,22,17) -0.1742 estimate D2E/DX2 ! ! D77 D(20,21,22,23) 179.3122 estimate D2E/DX2 ! ! D78 D(24,21,22,17) 179.9511 estimate D2E/DX2 ! ! D79 D(24,21,22,23) -0.5625 estimate D2E/DX2 ! ! D80 D(16,28,29,30) 73.639 estimate D2E/DX2 ! ! D81 D(16,28,29,41) -163.0339 estimate D2E/DX2 ! ! D82 D(16,28,29,42) -48.7356 estimate D2E/DX2 ! ! D83 D(43,28,29,30) -119.3462 estimate D2E/DX2 ! ! D84 D(43,28,29,41) 3.9808 estimate D2E/DX2 ! ! D85 D(43,28,29,42) 118.2792 estimate D2E/DX2 ! ! D86 D(16,28,43,44) -175.5502 estimate D2E/DX2 ! ! D87 D(16,28,43,55) 3.7467 estimate D2E/DX2 ! ! D88 D(29,28,43,44) 18.0431 estimate D2E/DX2 ! ! D89 D(29,28,43,55) -162.6601 estimate D2E/DX2 ! ! D90 D(28,29,30,31) 16.0354 estimate D2E/DX2 ! ! D91 D(28,29,30,35) -165.4106 estimate D2E/DX2 ! ! D92 D(41,29,30,31) -106.5907 estimate D2E/DX2 ! ! D93 D(41,29,30,35) 71.9632 estimate D2E/DX2 ! ! D94 D(42,29,30,31) 137.8939 estimate D2E/DX2 ! ! D95 D(42,29,30,35) -43.5522 estimate D2E/DX2 ! ! D96 D(29,30,31,32) 178.1815 estimate D2E/DX2 ! ! D97 D(29,30,31,40) -3.1411 estimate D2E/DX2 ! ! D98 D(35,30,31,32) -0.3638 estimate D2E/DX2 ! ! D99 D(35,30,31,40) 178.3136 estimate D2E/DX2 ! ! D100 D(29,30,35,34) -177.8948 estimate D2E/DX2 ! ! D101 D(29,30,35,36) 2.0134 estimate D2E/DX2 ! ! D102 D(31,30,35,34) 0.7191 estimate D2E/DX2 ! ! D103 D(31,30,35,36) -179.3727 estimate D2E/DX2 ! ! D104 D(30,31,32,33) -0.1905 estimate D2E/DX2 ! ! D105 D(30,31,32,39) 179.7176 estimate D2E/DX2 ! ! D106 D(40,31,32,33) -178.8675 estimate D2E/DX2 ! ! D107 D(40,31,32,39) 1.0406 estimate D2E/DX2 ! ! D108 D(31,32,33,34) 0.3966 estimate D2E/DX2 ! ! D109 D(31,32,33,38) -179.9289 estimate D2E/DX2 ! ! D110 D(39,32,33,34) -179.511 estimate D2E/DX2 ! ! D111 D(39,32,33,38) 0.1635 estimate D2E/DX2 ! ! D112 D(32,33,34,35) -0.0441 estimate D2E/DX2 ! ! D113 D(32,33,34,37) 179.6379 estimate D2E/DX2 ! ! D114 D(38,33,34,35) -179.7188 estimate D2E/DX2 ! ! D115 D(38,33,34,37) -0.0369 estimate D2E/DX2 ! ! D116 D(33,34,35,30) -0.5193 estimate D2E/DX2 ! ! D117 D(33,34,35,36) 179.5724 estimate D2E/DX2 ! ! D118 D(37,34,35,30) 179.7976 estimate D2E/DX2 ! ! D119 D(37,34,35,36) -0.1106 estimate D2E/DX2 ! ! D120 D(28,43,44,45) 55.9014 estimate D2E/DX2 ! ! D121 D(28,43,44,49) -129.3954 estimate D2E/DX2 ! ! D122 D(55,43,44,45) -123.414 estimate D2E/DX2 ! ! D123 D(55,43,44,49) 51.2892 estimate D2E/DX2 ! ! D124 D(43,44,45,46) 174.8079 estimate D2E/DX2 ! ! D125 D(43,44,45,54) -4.3529 estimate D2E/DX2 ! ! D126 D(49,44,45,46) 0.1682 estimate D2E/DX2 ! ! D127 D(49,44,45,54) -178.9926 estimate D2E/DX2 ! ! D128 D(43,44,49,48) -176.1438 estimate D2E/DX2 ! ! D129 D(43,44,49,50) 3.9813 estimate D2E/DX2 ! ! D130 D(45,44,49,48) -1.2824 estimate D2E/DX2 ! ! D131 D(45,44,49,50) 178.8426 estimate D2E/DX2 ! ! D132 D(44,45,46,47) 0.8535 estimate D2E/DX2 ! ! D133 D(44,45,46,53) -179.1512 estimate D2E/DX2 ! ! D134 D(54,45,46,47) -179.9815 estimate D2E/DX2 ! ! D135 D(54,45,46,53) 0.0138 estimate D2E/DX2 ! ! D136 D(45,46,47,48) -0.7649 estimate D2E/DX2 ! ! D137 D(45,46,47,52) 179.5045 estimate D2E/DX2 ! ! D138 D(53,46,47,48) 179.2398 estimate D2E/DX2 ! ! D139 D(53,46,47,52) -0.4907 estimate D2E/DX2 ! ! D140 D(46,47,48,49) -0.3483 estimate D2E/DX2 ! ! D141 D(46,47,48,51) -179.9229 estimate D2E/DX2 ! ! D142 D(52,47,48,49) 179.3822 estimate D2E/DX2 ! ! D143 D(52,47,48,51) -0.1923 estimate D2E/DX2 ! ! D144 D(47,48,49,44) 1.3769 estimate D2E/DX2 ! ! D145 D(47,48,49,50) -178.749 estimate D2E/DX2 ! ! D146 D(51,48,49,44) -179.0471 estimate D2E/DX2 ! ! D147 D(51,48,49,50) 0.8269 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 319 maximum allowed number of steps= 348. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 6 0 3.734616 -0.435616 -2.015868 2 6 0 3.822107 0.756343 -2.980830 3 1 0 4.142566 1.656009 -2.450714 4 1 0 4.552187 0.542787 -3.764514 5 1 0 2.858389 0.951674 -3.448828 6 6 0 3.299122 -1.708476 -2.757616 7 1 0 3.250797 -2.555838 -2.070427 8 1 0 2.320163 -1.576334 -3.216212 9 1 0 4.022186 -1.944236 -3.541598 10 6 0 5.097565 -0.663096 -1.350480 11 1 0 5.058533 -1.502010 -0.650934 12 1 0 5.847188 -0.891151 -2.109152 13 1 0 5.423781 0.227853 -0.808141 14 7 0 2.785465 -0.131065 -0.915204 15 6 0 1.473490 0.134273 -1.033436 16 6 0 0.739827 0.526885 0.283175 17 6 0 1.532609 0.428507 1.579374 18 6 0 2.128195 1.584679 2.092214 19 6 0 2.869392 1.546869 3.269505 20 6 0 3.020065 0.347509 3.957763 21 6 0 2.426303 -0.809530 3.460010 22 6 0 1.689888 -0.772253 2.280119 23 1 0 1.242214 -1.678729 1.896350 24 1 0 2.537873 -1.747459 3.991046 25 1 0 3.592608 0.314392 4.876926 26 1 0 3.320867 2.455101 3.650441 27 1 0 2.008345 2.526011 1.566947 28 7 0 -0.596047 -0.089959 0.349828 29 6 0 -1.620980 0.720622 1.011302 30 6 0 -2.135298 1.912355 0.221403 31 6 0 -1.932064 2.056512 -1.150179 32 6 0 -2.459906 3.153506 -1.830288 33 6 0 -3.198584 4.114752 -1.149656 34 6 0 -3.401763 3.978854 0.222473 35 6 0 -2.869263 2.889141 0.901013 36 1 0 -3.026368 2.794748 1.970562 37 1 0 -3.970882 4.724882 0.764588 38 1 0 -3.608888 4.965809 -1.680001 39 1 0 -2.289553 3.254217 -2.895887 40 1 0 -1.342330 1.322793 -1.686879 41 1 0 -2.453902 0.069435 1.270033 42 1 0 -1.208822 1.075776 1.961178 43 6 0 -0.751791 -1.411860 0.053884 44 6 0 -2.136065 -1.999841 0.029250 45 6 0 -3.153019 -1.479397 -0.773406 46 6 0 -4.385829 -2.120894 -0.844848 47 6 0 -4.618074 -3.275030 -0.102905 48 6 0 -3.607041 -3.796972 0.700669 49 6 0 -2.367581 -3.170863 0.755579 50 1 0 -1.573798 -3.586396 1.363962 51 1 0 -3.782019 -4.695903 1.279385 52 1 0 -5.581110 -3.768661 -0.153536 53 1 0 -5.164191 -1.717230 -1.481057 54 1 0 -2.981954 -0.581980 -1.354090 55 8 0 0.211097 -2.134910 -0.206522 56 1 0 0.546898 1.590985 0.122185 57 8 0 0.864926 0.193873 -2.098109 58 1 0 3.149581 -0.192947 0.023718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1738885 0.1149027 0.1052413 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2906.1636256867 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.10D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.65D-07 NBFU= 972 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46594443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3049 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3072 482. Error on total polarization charges = 0.02347 SCF Done: E(RB3LYP) = -1268.00139580 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0043 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.10358 -19.09407 -14.36173 -14.34025 -10.28785 Alpha occ. eigenvalues -- -10.28294 -10.23540 -10.22623 -10.22118 -10.19745 Alpha occ. eigenvalues -- -10.19580 -10.19148 -10.18752 -10.18676 -10.18471 Alpha occ. eigenvalues -- -10.18446 -10.18397 -10.18369 -10.18272 -10.18237 Alpha occ. eigenvalues -- -10.18186 -10.18136 -10.17963 -10.17882 -10.17866 Alpha occ. eigenvalues -- -10.17719 -10.17548 -10.16423 -10.15671 -10.15606 Alpha occ. eigenvalues -- -1.05917 -1.04286 -0.95643 -0.93577 -0.87481 Alpha occ. eigenvalues -- -0.87129 -0.86631 -0.81223 -0.78866 -0.78096 Alpha occ. eigenvalues -- -0.76753 -0.76136 -0.75854 -0.75432 -0.72106 Alpha occ. eigenvalues -- -0.70246 -0.69765 -0.69147 -0.64383 -0.62488 Alpha occ. eigenvalues -- -0.62135 -0.61738 -0.61531 -0.60417 -0.60056 Alpha occ. eigenvalues -- -0.56746 -0.56274 -0.54411 -0.53825 -0.52360 Alpha occ. eigenvalues -- -0.50711 -0.50332 -0.48615 -0.48066 -0.47399 Alpha occ. eigenvalues -- -0.47046 -0.46663 -0.45780 -0.45565 -0.45370 Alpha occ. eigenvalues -- -0.44881 -0.44699 -0.43561 -0.43450 -0.43173 Alpha occ. eigenvalues -- -0.43087 -0.42863 -0.42602 -0.41995 -0.41759 Alpha occ. eigenvalues -- -0.40658 -0.39945 -0.39098 -0.38238 -0.38085 Alpha occ. eigenvalues -- -0.37436 -0.37323 -0.37016 -0.36895 -0.36809 Alpha occ. eigenvalues -- -0.36326 -0.35672 -0.35638 -0.35203 -0.35009 Alpha occ. eigenvalues -- -0.34383 -0.34147 -0.28867 -0.28422 -0.27268 Alpha occ. eigenvalues -- -0.27040 -0.26718 -0.26437 -0.26291 -0.25950 Alpha occ. eigenvalues -- -0.25538 -0.25206 Alpha virt. eigenvalues -- -0.04447 -0.03218 -0.02682 -0.02544 -0.02281 Alpha virt. eigenvalues -- -0.01940 -0.00448 0.00407 0.00590 0.00949 Alpha virt. eigenvalues -- 0.01276 0.01343 0.02254 0.02380 0.02679 Alpha virt. eigenvalues -- 0.03080 0.03326 0.03345 0.03907 0.04095 Alpha virt. eigenvalues -- 0.04235 0.04630 0.04783 0.05021 0.05268 Alpha virt. eigenvalues -- 0.05731 0.05898 0.06066 0.06322 0.06628 Alpha virt. eigenvalues -- 0.07001 0.07275 0.07410 0.07868 0.08253 Alpha virt. eigenvalues -- 0.08616 0.09069 0.09437 0.09498 0.09742 Alpha virt. eigenvalues -- 0.09962 0.10481 0.10610 0.10773 0.10970 Alpha virt. eigenvalues -- 0.11300 0.11482 0.11578 0.11732 0.12026 Alpha virt. eigenvalues -- 0.12346 0.12649 0.12927 0.13095 0.13448 Alpha virt. eigenvalues -- 0.13604 0.13757 0.13884 0.14213 0.14266 Alpha virt. eigenvalues -- 0.14513 0.14721 0.15189 0.15258 0.15615 Alpha virt. eigenvalues -- 0.15917 0.15944 0.16195 0.16305 0.16628 Alpha virt. eigenvalues -- 0.16799 0.16942 0.17499 0.17801 0.17934 Alpha virt. eigenvalues -- 0.18119 0.18312 0.18540 0.18802 0.18904 Alpha virt. eigenvalues -- 0.19067 0.19301 0.19438 0.19643 0.19899 Alpha virt. eigenvalues -- 0.20041 0.20255 0.20479 0.20586 0.20755 Alpha virt. eigenvalues -- 0.21054 0.21138 0.21189 0.21503 0.21722 Alpha virt. eigenvalues -- 0.21894 0.22085 0.22295 0.22423 0.22718 Alpha virt. eigenvalues -- 0.22949 0.22966 0.23211 0.23233 0.23542 Alpha virt. eigenvalues -- 0.23770 0.24022 0.24216 0.24315 0.24485 Alpha virt. eigenvalues -- 0.24899 0.24982 0.25122 0.25476 0.25585 Alpha virt. eigenvalues -- 0.25818 0.25884 0.26261 0.26432 0.26831 Alpha virt. eigenvalues -- 0.26930 0.26994 0.27444 0.27611 0.27829 Alpha virt. eigenvalues -- 0.28232 0.28333 0.28359 0.28780 0.28850 Alpha virt. eigenvalues -- 0.29009 0.29447 0.29857 0.30150 0.30365 Alpha virt. eigenvalues -- 0.30595 0.30947 0.31066 0.31338 0.31685 Alpha virt. eigenvalues -- 0.32087 0.32245 0.32449 0.32592 0.32915 Alpha virt. eigenvalues -- 0.33184 0.33536 0.34108 0.34189 0.34427 Alpha virt. eigenvalues -- 0.34532 0.35339 0.35474 0.35850 0.35963 Alpha virt. eigenvalues -- 0.36791 0.37257 0.37755 0.38147 0.38580 Alpha virt. eigenvalues -- 0.39054 0.39385 0.39748 0.40474 0.40727 Alpha virt. eigenvalues -- 0.41142 0.41272 0.42083 0.42621 0.43055 Alpha virt. eigenvalues -- 0.43497 0.43849 0.44157 0.44607 0.44825 Alpha virt. eigenvalues -- 0.45162 0.45929 0.46394 0.46888 0.48268 Alpha virt. eigenvalues -- 0.48465 0.48890 0.49829 0.50019 0.50188 Alpha virt. eigenvalues -- 0.50373 0.50589 0.50800 0.51155 0.51352 Alpha virt. eigenvalues -- 0.51589 0.51826 0.51988 0.52246 0.52749 Alpha virt. eigenvalues -- 0.53082 0.53201 0.53482 0.53660 0.54136 Alpha virt. eigenvalues -- 0.54621 0.54887 0.54994 0.55320 0.55757 Alpha virt. eigenvalues -- 0.56031 0.56507 0.56597 0.57303 0.57736 Alpha virt. eigenvalues -- 0.58150 0.58287 0.58675 0.58888 0.59024 Alpha virt. eigenvalues -- 0.59783 0.60259 0.60473 0.60765 0.61046 Alpha virt. eigenvalues -- 0.61275 0.62029 0.62385 0.62489 0.62946 Alpha virt. eigenvalues -- 0.63345 0.63486 0.63548 0.63902 0.64361 Alpha virt. eigenvalues -- 0.64568 0.64828 0.64910 0.65128 0.65286 Alpha virt. eigenvalues -- 0.65414 0.65556 0.66119 0.66253 0.66508 Alpha virt. eigenvalues -- 0.66704 0.66766 0.67056 0.67366 0.67712 Alpha virt. eigenvalues -- 0.68197 0.68451 0.68789 0.69432 0.69602 Alpha virt. eigenvalues -- 0.70165 0.70280 0.70391 0.70717 0.70984 Alpha virt. eigenvalues -- 0.71236 0.71494 0.71825 0.72080 0.72584 Alpha virt. eigenvalues -- 0.73089 0.73337 0.73706 0.74094 0.74553 Alpha virt. eigenvalues -- 0.74857 0.75337 0.75505 0.75695 0.76607 Alpha virt. eigenvalues -- 0.76765 0.77215 0.77531 0.77894 0.78176 Alpha virt. eigenvalues -- 0.78312 0.78610 0.78648 0.79082 0.79420 Alpha virt. eigenvalues -- 0.79940 0.80165 0.80369 0.80582 0.80633 Alpha virt. eigenvalues -- 0.80860 0.81157 0.81502 0.81813 0.81939 Alpha virt. eigenvalues -- 0.82150 0.82485 0.82804 0.83310 0.83488 Alpha virt. eigenvalues -- 0.83763 0.84048 0.84664 0.84806 0.85083 Alpha virt. eigenvalues -- 0.85713 0.86183 0.86636 0.86985 0.87111 Alpha virt. eigenvalues -- 0.87687 0.87999 0.88761 0.89197 0.90300 Alpha virt. eigenvalues -- 0.90701 0.91113 0.91286 0.91877 0.91989 Alpha virt. eigenvalues -- 0.92775 0.93538 0.94436 0.94743 0.95429 Alpha virt. eigenvalues -- 0.96014 0.96458 0.97335 0.97986 0.98405 Alpha virt. eigenvalues -- 0.99189 1.00162 1.00802 1.01012 1.02181 Alpha virt. eigenvalues -- 1.02717 1.03649 1.03873 1.03897 1.04505 Alpha virt. eigenvalues -- 1.05926 1.06320 1.07043 1.07493 1.08106 Alpha virt. eigenvalues -- 1.08323 1.09309 1.09922 1.10633 1.10852 Alpha virt. eigenvalues -- 1.11710 1.12452 1.12994 1.13399 1.14371 Alpha virt. eigenvalues -- 1.14721 1.14887 1.15691 1.16536 1.16706 Alpha virt. eigenvalues -- 1.17492 1.17752 1.18040 1.18555 1.18982 Alpha virt. eigenvalues -- 1.19825 1.20350 1.20436 1.21085 1.21279 Alpha virt. eigenvalues -- 1.21695 1.22258 1.22325 1.22999 1.23621 Alpha virt. eigenvalues -- 1.24500 1.24882 1.25079 1.25730 1.26455 Alpha virt. eigenvalues -- 1.26658 1.26977 1.27600 1.27921 1.28605 Alpha virt. eigenvalues -- 1.29134 1.29259 1.30113 1.30332 1.30924 Alpha virt. eigenvalues -- 1.31627 1.31850 1.32772 1.32888 1.33364 Alpha virt. eigenvalues -- 1.33759 1.33910 1.34425 1.34726 1.35335 Alpha virt. eigenvalues -- 1.35524 1.35762 1.36036 1.36416 1.36897 Alpha virt. eigenvalues -- 1.37247 1.37915 1.38092 1.38394 1.38549 Alpha virt. eigenvalues -- 1.39077 1.39382 1.39700 1.40668 1.41664 Alpha virt. eigenvalues -- 1.42070 1.42437 1.43874 1.44465 1.45038 Alpha virt. eigenvalues -- 1.45593 1.46921 1.47142 1.47893 1.48515 Alpha virt. eigenvalues -- 1.48758 1.49053 1.49205 1.49762 1.50880 Alpha virt. eigenvalues -- 1.51024 1.51524 1.52371 1.53085 1.53975 Alpha virt. eigenvalues -- 1.54564 1.54912 1.55584 1.55848 1.56169 Alpha virt. eigenvalues -- 1.56796 1.57175 1.57357 1.57970 1.58373 Alpha virt. eigenvalues -- 1.59195 1.59667 1.59730 1.60865 1.61496 Alpha virt. eigenvalues -- 1.62541 1.63405 1.64396 1.65566 1.66366 Alpha virt. eigenvalues -- 1.67248 1.67552 1.68135 1.68491 1.69196 Alpha virt. eigenvalues -- 1.70194 1.71079 1.72837 1.73659 1.74236 Alpha virt. eigenvalues -- 1.74998 1.76582 1.77649 1.78173 1.79218 Alpha virt. eigenvalues -- 1.79931 1.80390 1.80560 1.81616 1.82445 Alpha virt. eigenvalues -- 1.82774 1.83432 1.84523 1.85019 1.86061 Alpha virt. eigenvalues -- 1.86794 1.89397 1.89682 1.91272 1.91723 Alpha virt. eigenvalues -- 1.92502 1.92789 1.93228 1.94229 1.94378 Alpha virt. eigenvalues -- 1.95231 1.96318 1.97444 1.97928 1.98166 Alpha virt. eigenvalues -- 1.99577 2.00711 2.01558 2.01965 2.02375 Alpha virt. eigenvalues -- 2.02793 2.04866 2.05236 2.05804 2.08596 Alpha virt. eigenvalues -- 2.09529 2.12534 2.13212 2.15059 2.15987 Alpha virt. eigenvalues -- 2.16830 2.17959 2.18498 2.20726 2.21929 Alpha virt. eigenvalues -- 2.23075 2.23883 2.24769 2.25123 2.26203 Alpha virt. eigenvalues -- 2.27339 2.27951 2.29084 2.29776 2.30233 Alpha virt. eigenvalues -- 2.31815 2.33244 2.33308 2.34011 2.34737 Alpha virt. eigenvalues -- 2.34863 2.35293 2.36430 2.37140 2.37452 Alpha virt. eigenvalues -- 2.38319 2.39314 2.40517 2.41391 2.42150 Alpha virt. eigenvalues -- 2.43062 2.43617 2.45266 2.46328 2.46698 Alpha virt. eigenvalues -- 2.47353 2.48761 2.51062 2.51732 2.52650 Alpha virt. eigenvalues -- 2.54987 2.57520 2.58805 2.61054 2.62020 Alpha virt. eigenvalues -- 2.63363 2.65406 2.65944 2.66683 2.66908 Alpha virt. eigenvalues -- 2.67046 2.67168 2.67723 2.69125 2.69873 Alpha virt. eigenvalues -- 2.70125 2.70981 2.71100 2.72072 2.73317 Alpha virt. eigenvalues -- 2.74388 2.74750 2.75014 2.75815 2.75898 Alpha virt. eigenvalues -- 2.76229 2.76802 2.76987 2.77309 2.78808 Alpha virt. eigenvalues -- 2.78951 2.80045 2.80720 2.81536 2.83014 Alpha virt. eigenvalues -- 2.83872 2.84112 2.84392 2.84793 2.84997 Alpha virt. eigenvalues -- 2.85487 2.85880 2.87528 2.88063 2.89401 Alpha virt. eigenvalues -- 2.90538 2.92237 2.93049 2.94302 2.94599 Alpha virt. eigenvalues -- 2.96206 2.96454 2.96813 2.97430 2.97779 Alpha virt. eigenvalues -- 2.98320 2.98635 2.99398 3.00246 3.01295 Alpha virt. eigenvalues -- 3.02240 3.03422 3.05470 3.07347 3.07846 Alpha virt. eigenvalues -- 3.09095 3.10392 3.11193 3.11290 3.11811 Alpha virt. eigenvalues -- 3.12804 3.13292 3.13462 3.14250 3.15635 Alpha virt. eigenvalues -- 3.16268 3.16897 3.17536 3.18855 3.19132 Alpha virt. eigenvalues -- 3.20063 3.21009 3.21552 3.21798 3.22738 Alpha virt. eigenvalues -- 3.23300 3.23377 3.24129 3.24600 3.24956 Alpha virt. eigenvalues -- 3.26091 3.27102 3.27423 3.28843 3.29405 Alpha virt. eigenvalues -- 3.29836 3.30018 3.30495 3.31468 3.31760 Alpha virt. eigenvalues -- 3.31833 3.32188 3.33075 3.33497 3.33999 Alpha virt. eigenvalues -- 3.34428 3.35196 3.35404 3.36242 3.36999 Alpha virt. eigenvalues -- 3.37153 3.37736 3.39103 3.40491 3.41472 Alpha virt. eigenvalues -- 3.42010 3.42373 3.43103 3.43872 3.44275 Alpha virt. eigenvalues -- 3.45178 3.46014 3.46314 3.46625 3.47708 Alpha virt. eigenvalues -- 3.48025 3.48798 3.49719 3.50057 3.51053 Alpha virt. eigenvalues -- 3.51918 3.52465 3.53115 3.54372 3.54434 Alpha virt. eigenvalues -- 3.54525 3.55632 3.56282 3.56608 3.57314 Alpha virt. eigenvalues -- 3.57915 3.58104 3.58236 3.58750 3.59104 Alpha virt. eigenvalues -- 3.59719 3.59827 3.60003 3.60231 3.61289 Alpha virt. eigenvalues -- 3.61657 3.62160 3.62514 3.63009 3.63211 Alpha virt. eigenvalues -- 3.64168 3.64635 3.65151 3.65508 3.65936 Alpha virt. eigenvalues -- 3.66208 3.67010 3.67717 3.68077 3.68748 Alpha virt. eigenvalues -- 3.69375 3.70480 3.70586 3.71319 3.71486 Alpha virt. eigenvalues -- 3.72719 3.73394 3.74351 3.74477 3.75159 Alpha virt. eigenvalues -- 3.75616 3.76303 3.76612 3.76932 3.77275 Alpha virt. eigenvalues -- 3.77704 3.77971 3.79071 3.79892 3.80439 Alpha virt. eigenvalues -- 3.80923 3.81668 3.83249 3.83618 3.85631 Alpha virt. eigenvalues -- 3.85705 3.86361 3.86996 3.87385 3.88545 Alpha virt. eigenvalues -- 3.89098 3.89420 3.90348 3.91226 3.91992 Alpha virt. eigenvalues -- 3.92860 3.93393 3.93459 3.94159 3.94583 Alpha virt. eigenvalues -- 3.95547 3.95853 3.96320 3.96974 3.97404 Alpha virt. eigenvalues -- 3.98457 3.98794 3.99323 4.00212 4.00997 Alpha virt. eigenvalues -- 4.02819 4.05315 4.05626 4.08724 4.09546 Alpha virt. eigenvalues -- 4.09700 4.11400 4.11709 4.13781 4.15120 Alpha virt. eigenvalues -- 4.15486 4.18488 4.22752 4.23051 4.23436 Alpha virt. eigenvalues -- 4.24138 4.25115 4.25770 4.29290 4.29832 Alpha virt. eigenvalues -- 4.30895 4.33330 4.34307 4.38585 4.41045 Alpha virt. eigenvalues -- 4.50343 4.52803 4.53199 4.53735 4.54142 Alpha virt. eigenvalues -- 4.55297 4.57486 4.60231 4.64591 4.66208 Alpha virt. eigenvalues -- 4.67020 4.82926 4.83723 4.84570 4.85563 Alpha virt. eigenvalues -- 4.86960 4.89186 5.02671 5.06961 5.12035 Alpha virt. eigenvalues -- 5.15224 5.16663 5.18536 5.19357 5.22181 Alpha virt. eigenvalues -- 5.26821 5.27666 5.28718 5.29310 5.30651 Alpha virt. eigenvalues -- 5.32284 5.36533 5.51336 5.51720 5.56163 Alpha virt. eigenvalues -- 5.64223 5.74827 5.91232 6.12502 6.18851 Alpha virt. eigenvalues -- 6.90287 6.92703 6.95801 6.97164 7.08709 Alpha virt. eigenvalues -- 7.12433 7.31852 7.33155 7.34459 7.35504 Alpha virt. eigenvalues -- 23.68386 23.70797 23.73176 23.82637 23.93242 Alpha virt. eigenvalues -- 23.97384 23.98517 24.00218 24.00633 24.00780 Alpha virt. eigenvalues -- 24.04904 24.05367 24.06025 24.06317 24.06775 Alpha virt. eigenvalues -- 24.08492 24.10914 24.11659 24.12000 24.12071 Alpha virt. eigenvalues -- 24.12587 24.12645 24.17127 24.22941 24.25938 Alpha virt. eigenvalues -- 24.29572 35.66255 35.72210 50.10206 50.11547 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.301736 2 C -0.438255 3 H 0.125994 4 H 0.131866 5 H 0.143311 6 C -0.438183 7 H 0.128474 8 H 0.145818 9 H 0.131436 10 C -0.534979 11 H 0.140001 12 H 0.140821 13 H 0.139677 14 N -0.196830 15 C 0.231131 16 C -0.077053 17 C 0.394350 18 C -0.215184 19 C -0.221847 20 C -0.086104 21 C -0.295930 22 C -0.311030 23 H 0.144562 24 H 0.107419 25 H 0.108170 26 H 0.108256 27 H 0.112075 28 N 0.449259 29 C -0.518442 30 C 0.644934 31 C -0.319327 32 C -0.307811 33 C -0.093083 34 C -0.119558 35 C -0.167410 36 H 0.105504 37 H 0.105374 38 H 0.104902 39 H 0.105206 40 H 0.162237 41 H 0.201391 42 H 0.166133 43 C -0.233139 44 C 0.565209 45 C -0.262744 46 C -0.176359 47 C -0.080993 48 C -0.184867 49 C -0.095727 50 H 0.119988 51 H 0.109400 52 H 0.110042 53 H 0.108965 54 H 0.131443 55 O -0.462933 56 H 0.133580 57 O -0.517179 58 H 0.296302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301736 2 C -0.037084 6 C -0.032455 10 C -0.114481 14 N 0.099472 15 C 0.231131 16 C 0.056526 17 C 0.394350 18 C -0.103108 19 C -0.113591 20 C 0.022067 21 C -0.188512 22 C -0.166467 28 N 0.449259 29 C -0.150917 30 C 0.644934 31 C -0.157090 32 C -0.202605 33 C 0.011819 34 C -0.014184 35 C -0.061906 43 C -0.233139 44 C 0.565209 45 C -0.131301 46 C -0.067394 47 C 0.029049 48 C -0.075467 49 C 0.024261 55 O -0.462933 57 O -0.517179 Electronic spatial extent (au): = 12359.4483 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6768 Y= 2.5093 Z= 4.9102 Tot= 5.5556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.4436 YY= -172.7717 ZZ= -173.9051 XY= 3.5470 XZ= 2.1030 YZ= -3.9863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.9299 YY= -7.3982 ZZ= -8.5317 XY= 3.5470 XZ= 2.1030 YZ= -3.9863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9701 YYY= 13.7504 ZZZ= 23.4096 XYY= -41.8298 XXY= -26.3833 XXZ= -14.4339 XZZ= 33.9961 YZZ= 4.3833 YYZ= 29.0653 XYZ= 14.2284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8418.2818 YYYY= -4543.7826 ZZZZ= -3570.9666 XXXY= 159.0967 XXXZ= -53.7546 YYYX= -6.4318 YYYZ= -128.9323 ZZZX= 114.7893 ZZZY= -27.9907 XXYY= -1975.3313 XXZZ= -1898.0345 YYZZ= -1327.6035 XXYZ= 53.0654 YYXZ= -8.8187 ZZXY= -51.2607 N-N= 2.906163625687D+03 E-N=-8.762494254263D+03 KE= 1.262549927617D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006614 0.000001074 0.000000830 2 6 -0.000001887 -0.000000555 0.000003335 3 1 0.000001643 -0.000000600 0.000000765 4 1 0.000001764 0.000000443 0.000001561 5 1 0.000001919 -0.000000560 0.000001252 6 6 0.000007552 -0.000001865 -0.000001379 7 1 0.000000778 0.000000267 0.000000215 8 1 -0.000002626 -0.000002022 0.000003872 9 1 0.000001874 -0.000001085 0.000001688 10 6 0.000002646 0.000002562 0.000000215 11 1 0.000001316 0.000001125 0.000000412 12 1 0.000001732 0.000000069 0.000000318 13 1 0.000001212 -0.000000244 0.000000690 14 7 -0.000008020 -0.000001770 0.000003121 15 6 -0.000003995 -0.000007800 -0.000004957 16 6 0.000002529 0.000006429 -0.000002240 17 6 0.000000899 -0.000003381 -0.000004916 18 6 0.000003264 0.000000620 -0.000001276 19 6 -0.000002703 -0.000001208 0.000001681 20 6 -0.000003193 -0.000000085 -0.000002460 21 6 0.000002779 0.000000869 -0.000001581 22 6 -0.000002083 -0.000003542 0.000006637 23 1 0.000001262 0.000001254 -0.000001269 24 1 -0.000000602 0.000000369 -0.000000368 25 1 0.000000098 -0.000000946 -0.000000435 26 1 0.000000589 -0.000000914 -0.000001395 27 1 -0.000000025 -0.000000909 -0.000001875 28 7 -0.000011335 -0.000003271 -0.000001951 29 6 0.000009566 0.000004242 0.000005541 30 6 -0.000005232 0.000005663 -0.000001461 31 6 0.000003257 0.000000590 -0.000007017 32 6 0.000003050 -0.000005693 0.000004008 33 6 -0.000004952 0.000003787 0.000001970 34 6 0.000001648 -0.000000088 -0.000009187 35 6 0.000000691 -0.000005855 0.000005270 36 1 -0.000000041 0.000000005 -0.000002402 37 1 -0.000000331 -0.000000582 -0.000000471 38 1 0.000000707 -0.000001728 -0.000001325 39 1 -0.000000263 -0.000000177 -0.000001169 40 1 -0.000001003 0.000001959 -0.000001639 41 1 -0.000003238 0.000002255 -0.000001401 42 1 0.000000341 -0.000000956 0.000000295 43 6 0.000008129 0.000004877 -0.000009579 44 6 -0.000006564 -0.000000725 0.000010532 45 6 -0.000002131 0.000000830 -0.000004428 46 6 -0.000000699 0.000000488 -0.000002192 47 6 -0.000001388 0.000001441 0.000002506 48 6 0.000000331 0.000002543 0.000000820 49 6 -0.000000176 0.000001148 -0.000002173 50 1 -0.000001521 0.000001755 0.000000288 51 1 -0.000001670 0.000001182 0.000000110 52 1 -0.000001958 0.000001216 -0.000000097 53 1 -0.000001656 0.000001111 0.000000335 54 1 0.000000648 0.000000121 0.000003647 55 8 0.000005006 -0.000000729 0.000005439 56 1 -0.000000237 -0.000006668 0.000001610 57 8 -0.000004187 0.000002567 0.000002798 58 1 -0.000000123 0.000001099 -0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011335 RMS 0.000003254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016587 RMS 0.000002521 Search for a local minimum. Step number 1 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00287 0.00289 0.00321 0.00467 Eigenvalues --- 0.00509 0.00568 0.00711 0.00727 0.00837 Eigenvalues --- 0.01207 0.01246 0.01324 0.01441 0.01462 Eigenvalues --- 0.01481 0.01713 0.02118 0.02140 0.02142 Eigenvalues --- 0.02149 0.02159 0.02165 0.02167 0.02169 Eigenvalues --- 0.02174 0.02175 0.02179 0.02181 0.02186 Eigenvalues --- 0.02190 0.02192 0.02194 0.02194 0.02198 Eigenvalues --- 0.02199 0.02199 0.02200 0.02200 0.02204 Eigenvalues --- 0.02207 0.02207 0.02436 0.03619 0.04504 Eigenvalues --- 0.04538 0.05162 0.05468 0.05502 0.05507 Eigenvalues --- 0.05633 0.05643 0.05652 0.05853 0.06175 Eigenvalues --- 0.06361 0.07017 0.10517 0.13597 0.14914 Eigenvalues --- 0.15265 0.15973 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19738 0.20492 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22008 Eigenvalues --- 0.22019 0.23448 0.23474 0.23474 0.24301 Eigenvalues --- 0.24615 0.24873 0.24891 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.27022 0.28855 Eigenvalues --- 0.28868 0.29088 0.30117 0.30421 0.31943 Eigenvalues --- 0.34008 0.34280 0.34427 0.34467 0.34484 Eigenvalues --- 0.34548 0.34553 0.34566 0.34576 0.34737 Eigenvalues --- 0.34917 0.34928 0.34991 0.35380 0.35393 Eigenvalues --- 0.35443 0.35537 0.35554 0.35564 0.35565 Eigenvalues --- 0.35578 0.35583 0.35586 0.35591 0.35595 Eigenvalues --- 0.35598 0.35634 0.35693 0.35828 0.36393 Eigenvalues --- 0.42275 0.42307 0.42321 0.42355 0.42469 Eigenvalues --- 0.42482 0.46106 0.46148 0.46280 0.46350 Eigenvalues --- 0.46488 0.46562 0.46650 0.46879 0.46981 Eigenvalues --- 0.47032 0.47063 0.47216 0.47242 0.52237 Eigenvalues --- 0.56373 0.90268 0.92020 RFO step: Lambda=-1.89992209D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037114 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90279 0.00000 0.00000 0.00001 0.00001 2.90280 R2 2.90306 -0.00000 0.00000 -0.00001 -0.00001 2.90305 R3 2.89820 0.00000 0.00000 0.00002 0.00002 2.89822 R4 2.80616 -0.00001 0.00000 -0.00002 -0.00002 2.80615 R5 2.06414 0.00000 0.00000 0.00000 0.00000 2.06415 R6 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R7 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R8 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R9 2.05810 0.00000 0.00000 0.00001 0.00001 2.05811 R10 2.06407 -0.00000 0.00000 -0.00000 -0.00000 2.06407 R11 2.06548 0.00000 0.00000 0.00000 0.00000 2.06549 R12 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R13 2.06520 -0.00000 0.00000 -0.00000 -0.00000 2.06520 R14 2.53932 -0.00000 0.00000 -0.00000 -0.00000 2.53931 R15 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 R16 2.94329 0.00000 0.00000 0.00000 0.00000 2.94329 R17 2.32016 0.00000 0.00000 0.00000 0.00000 2.32016 R18 2.87730 0.00000 0.00000 0.00000 0.00000 2.87730 R19 2.78342 -0.00001 0.00000 -0.00003 -0.00003 2.78338 R20 2.06616 0.00000 0.00000 0.00001 0.00001 2.06617 R21 2.64188 0.00000 0.00000 0.00000 0.00000 2.64188 R22 2.64400 -0.00000 0.00000 -0.00001 -0.00001 2.64399 R23 2.62992 -0.00000 0.00000 -0.00000 -0.00000 2.62992 R24 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R25 2.62860 0.00000 0.00000 0.00000 0.00000 2.62860 R26 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R27 2.63144 -0.00000 0.00000 -0.00001 -0.00001 2.63143 R28 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R29 2.62926 0.00000 0.00000 0.00000 0.00000 2.62926 R30 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R31 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R32 2.76771 -0.00001 0.00000 -0.00001 -0.00001 2.76769 R33 2.57673 -0.00001 0.00000 -0.00002 -0.00002 2.57671 R34 2.87132 -0.00001 0.00000 -0.00002 -0.00002 2.87130 R35 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R36 2.06860 0.00000 0.00000 0.00000 0.00000 2.06860 R37 2.63434 -0.00001 0.00000 -0.00001 -0.00001 2.63433 R38 2.64203 0.00000 0.00000 0.00001 0.00001 2.64203 R39 2.63518 0.00000 0.00000 0.00001 0.00001 2.63518 R40 2.04770 0.00000 0.00000 0.00001 0.00001 2.04770 R41 2.62726 -0.00000 0.00000 -0.00001 -0.00001 2.62726 R42 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R43 2.63377 0.00000 0.00000 0.00001 0.00001 2.63378 R44 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R45 2.62628 -0.00000 0.00000 -0.00001 -0.00001 2.62627 R46 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R47 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R48 2.84248 -0.00000 0.00000 -0.00000 -0.00000 2.84248 R49 2.32810 -0.00000 0.00000 -0.00000 -0.00000 2.32809 R50 2.63839 -0.00000 0.00000 -0.00000 -0.00000 2.63839 R51 2.64051 0.00000 0.00000 0.00000 0.00000 2.64051 R52 2.62967 -0.00000 0.00000 -0.00000 -0.00000 2.62967 R53 2.04564 0.00000 0.00000 0.00001 0.00001 2.04565 R54 2.62967 -0.00000 0.00000 -0.00000 -0.00000 2.62967 R55 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R56 2.63232 0.00000 0.00000 0.00000 0.00000 2.63232 R57 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R58 2.62617 -0.00000 0.00000 -0.00000 -0.00000 2.62616 R59 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R60 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 A1 1.93453 0.00000 0.00000 -0.00000 -0.00000 1.93453 A2 1.91455 -0.00000 0.00000 0.00001 0.00001 1.91456 A3 1.92078 0.00000 0.00000 0.00002 0.00002 1.92080 A4 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A5 1.92476 -0.00000 0.00000 -0.00006 -0.00006 1.92470 A6 1.85133 0.00000 0.00000 0.00001 0.00001 1.85135 A7 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A8 1.91464 0.00000 0.00000 0.00000 0.00000 1.91465 A9 1.93772 0.00000 0.00000 0.00001 0.00001 1.93772 A10 1.88934 -0.00000 0.00000 -0.00000 -0.00000 1.88934 A11 1.89701 -0.00000 0.00000 -0.00001 -0.00001 1.89701 A12 1.89471 -0.00000 0.00000 0.00000 0.00000 1.89471 A13 1.93010 0.00000 0.00000 0.00001 0.00001 1.93010 A14 1.93649 0.00000 0.00000 0.00000 0.00000 1.93649 A15 1.91531 -0.00000 0.00000 -0.00001 -0.00001 1.91530 A16 1.89583 0.00000 0.00000 0.00001 0.00001 1.89584 A17 1.88964 0.00000 0.00000 0.00000 0.00000 1.88965 A18 1.89547 -0.00000 0.00000 -0.00001 -0.00001 1.89545 A19 1.93883 0.00000 0.00000 0.00001 0.00001 1.93884 A20 1.91774 0.00000 0.00000 0.00000 0.00000 1.91775 A21 1.93869 -0.00000 0.00000 -0.00000 -0.00000 1.93869 A22 1.88521 -0.00000 0.00000 -0.00001 -0.00001 1.88520 A23 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A24 1.88652 -0.00000 0.00000 -0.00000 -0.00000 1.88652 A25 2.21348 0.00000 0.00000 0.00002 0.00002 2.21349 A26 2.03366 -0.00000 0.00000 -0.00002 -0.00002 2.03365 A27 2.03347 -0.00000 0.00000 -0.00000 -0.00000 2.03347 A28 2.02117 -0.00001 0.00000 -0.00002 -0.00002 2.02115 A29 2.17709 -0.00000 0.00000 -0.00001 -0.00001 2.17708 A30 2.07981 0.00001 0.00000 0.00003 0.00003 2.07983 A31 2.04663 0.00001 0.00000 0.00003 0.00003 2.04666 A32 1.93896 -0.00001 0.00000 -0.00005 -0.00005 1.93891 A33 1.77622 0.00000 0.00000 0.00003 0.00003 1.77625 A34 1.98958 -0.00000 0.00000 -0.00003 -0.00003 1.98955 A35 1.85470 0.00000 0.00000 0.00005 0.00005 1.85475 A36 1.82782 -0.00000 0.00000 -0.00003 -0.00003 1.82780 A37 2.07222 0.00000 0.00000 0.00002 0.00002 2.07223 A38 2.14165 -0.00000 0.00000 -0.00002 -0.00002 2.14163 A39 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A40 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A41 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A42 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A43 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A44 2.09046 0.00000 0.00000 0.00000 0.00000 2.09047 A45 2.09866 -0.00000 0.00000 -0.00001 -0.00001 2.09866 A46 2.08677 0.00000 0.00000 0.00000 0.00000 2.08677 A47 2.09831 -0.00000 0.00000 -0.00000 -0.00000 2.09831 A48 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A49 2.10198 -0.00000 0.00000 -0.00001 -0.00001 2.10197 A50 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A51 2.08665 0.00000 0.00000 0.00000 0.00000 2.08666 A52 2.10274 0.00000 0.00000 0.00001 0.00001 2.10275 A53 2.08877 0.00000 0.00000 0.00001 0.00001 2.08878 A54 2.09163 -0.00000 0.00000 -0.00002 -0.00002 2.09162 A55 2.00793 -0.00001 0.00000 -0.00003 -0.00003 2.00791 A56 2.09413 -0.00001 0.00000 -0.00004 -0.00004 2.09409 A57 2.15872 0.00002 0.00000 0.00007 0.00007 2.15879 A58 2.02213 -0.00001 0.00000 -0.00004 -0.00004 2.02209 A59 1.88784 -0.00000 0.00000 -0.00002 -0.00002 1.88781 A60 1.88386 0.00000 0.00000 0.00003 0.00003 1.88389 A61 1.91111 0.00000 0.00000 0.00001 0.00001 1.91112 A62 1.90084 0.00000 0.00000 0.00001 0.00001 1.90085 A63 1.85039 0.00000 0.00000 0.00002 0.00002 1.85040 A64 2.14510 -0.00000 0.00000 -0.00002 -0.00002 2.14508 A65 2.06345 0.00000 0.00000 0.00001 0.00001 2.06346 A66 2.07437 0.00000 0.00000 0.00001 0.00001 2.07437 A67 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A68 2.09052 -0.00000 0.00000 -0.00001 -0.00001 2.09052 A69 2.09106 0.00000 0.00000 0.00001 0.00001 2.09107 A70 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A71 2.08647 -0.00000 0.00000 -0.00001 -0.00001 2.08646 A72 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A73 2.08520 -0.00000 0.00000 0.00000 0.00000 2.08520 A74 2.09978 0.00000 0.00000 0.00001 0.00001 2.09979 A75 2.09819 -0.00000 0.00000 -0.00001 -0.00001 2.09818 A76 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A77 2.09663 -0.00000 0.00000 -0.00000 -0.00000 2.09663 A78 2.09067 0.00000 0.00000 0.00000 0.00000 2.09068 A79 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10787 A80 2.08787 -0.00000 0.00000 -0.00000 -0.00000 2.08787 A81 2.08743 0.00000 0.00000 0.00001 0.00001 2.08744 A82 2.08017 0.00000 0.00000 0.00002 0.00002 2.08018 A83 2.12419 -0.00001 0.00000 -0.00004 -0.00004 2.12416 A84 2.07876 0.00000 0.00000 0.00002 0.00002 2.07878 A85 2.13415 0.00000 0.00000 0.00001 0.00001 2.13416 A86 2.06186 -0.00000 0.00000 -0.00002 -0.00002 2.06185 A87 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A88 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A89 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A90 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A91 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A92 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A93 2.09700 0.00000 0.00000 0.00000 0.00000 2.09700 A94 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A95 2.09595 -0.00000 0.00000 -0.00000 -0.00000 2.09595 A96 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A97 2.09592 0.00000 0.00000 0.00000 0.00000 2.09593 A98 2.09654 -0.00000 0.00000 -0.00000 -0.00000 2.09654 A99 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A100 2.09996 -0.00000 0.00000 -0.00000 -0.00000 2.09995 A101 2.08532 0.00000 0.00000 0.00000 0.00000 2.08532 A102 2.09791 0.00000 0.00000 0.00000 0.00000 2.09791 D1 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13082 D2 -1.04854 -0.00000 0.00000 -0.00002 -0.00002 -1.04856 D3 1.04561 -0.00000 0.00000 -0.00001 -0.00001 1.04560 D4 -1.01200 0.00000 0.00000 0.00001 0.00001 -1.01199 D5 1.07026 -0.00000 0.00000 0.00001 0.00001 1.07027 D6 -3.11877 0.00000 0.00000 0.00002 0.00002 -3.11875 D7 1.01854 0.00000 0.00000 0.00005 0.00005 1.01859 D8 3.10080 0.00000 0.00000 0.00004 0.00004 3.10084 D9 -1.08823 0.00000 0.00000 0.00005 0.00005 -1.08818 D10 3.12881 -0.00000 0.00000 0.00013 0.00013 3.12894 D11 -1.04944 0.00000 0.00000 0.00014 0.00014 -1.04929 D12 1.04531 -0.00000 0.00000 0.00012 0.00012 1.04544 D13 1.01094 0.00000 0.00000 0.00010 0.00010 1.01104 D14 3.11587 0.00000 0.00000 0.00012 0.00012 3.11599 D15 -1.07256 -0.00000 0.00000 0.00010 0.00010 -1.07246 D16 -1.02285 0.00000 0.00000 0.00011 0.00011 -1.02274 D17 1.08209 0.00000 0.00000 0.00013 0.00013 1.08221 D18 -3.10635 0.00000 0.00000 0.00011 0.00011 -3.10624 D19 3.13248 0.00000 0.00000 -0.00002 -0.00002 3.13247 D20 -1.06566 0.00000 0.00000 -0.00002 -0.00002 -1.06567 D21 1.02094 0.00000 0.00000 -0.00002 -0.00002 1.02092 D22 -1.02088 0.00000 0.00000 -0.00000 -0.00000 -1.02088 D23 1.06417 0.00000 0.00000 -0.00000 -0.00000 1.06417 D24 -3.13243 0.00000 0.00000 -0.00000 -0.00000 -3.13243 D25 1.05858 -0.00000 0.00000 -0.00005 -0.00005 1.05852 D26 -3.13956 -0.00000 0.00000 -0.00006 -0.00006 -3.13962 D27 -1.05297 -0.00000 0.00000 -0.00006 -0.00006 -1.05302 D28 1.07400 0.00000 0.00000 0.00007 0.00007 1.07408 D29 -2.14780 -0.00000 0.00000 0.00003 0.00003 -2.14778 D30 -1.06561 0.00000 0.00000 0.00010 0.00010 -1.06551 D31 1.99576 0.00000 0.00000 0.00006 0.00006 1.99582 D32 -3.13939 0.00000 0.00000 0.00011 0.00011 -3.13928 D33 -0.07801 -0.00000 0.00000 0.00006 0.00006 -0.07795 D34 -3.06300 0.00000 0.00000 0.00006 0.00006 -3.06295 D35 -0.03127 0.00000 0.00000 -0.00001 -0.00001 -0.03128 D36 0.15880 0.00000 0.00000 0.00010 0.00010 0.15890 D37 -3.09265 0.00000 0.00000 0.00003 0.00003 -3.09262 D38 -0.11004 -0.00000 0.00000 -0.00020 -0.00020 -0.11024 D39 -2.44110 -0.00000 0.00000 -0.00015 -0.00015 -2.44124 D40 1.90442 0.00000 0.00000 -0.00011 -0.00011 1.90431 D41 3.13491 -0.00000 0.00000 -0.00014 -0.00014 3.13478 D42 0.80385 0.00000 0.00000 -0.00008 -0.00008 0.80377 D43 -1.13381 0.00000 0.00000 -0.00004 -0.00004 -1.13385 D44 1.69646 0.00000 0.00000 -0.00004 -0.00004 1.69642 D45 -1.44555 0.00000 0.00000 -0.00002 -0.00002 -1.44557 D46 -2.27826 -0.00000 0.00000 -0.00011 -0.00011 -2.27837 D47 0.86291 -0.00000 0.00000 -0.00009 -0.00009 0.86282 D48 -0.27432 -0.00000 0.00000 -0.00013 -0.00013 -0.27444 D49 2.86685 -0.00000 0.00000 -0.00010 -0.00010 2.86675 D50 -2.54357 0.00000 0.00000 0.00016 0.00016 -2.54341 D51 0.81560 0.00000 0.00000 0.00011 0.00011 0.81570 D52 1.38056 0.00000 0.00000 0.00019 0.00019 1.38074 D53 -1.54346 -0.00000 0.00000 0.00013 0.00013 -1.54333 D54 -0.63918 0.00000 0.00000 0.00016 0.00016 -0.63902 D55 2.71999 -0.00000 0.00000 0.00011 0.00011 2.72010 D56 -3.13534 0.00000 0.00000 0.00004 0.00004 -3.13531 D57 0.00989 0.00000 0.00000 0.00003 0.00003 0.00991 D58 0.00665 0.00000 0.00000 0.00001 0.00001 0.00666 D59 -3.13130 0.00000 0.00000 0.00000 0.00000 -3.13130 D60 3.13992 -0.00000 0.00000 -0.00003 -0.00003 3.13989 D61 0.00728 -0.00000 0.00000 -0.00002 -0.00002 0.00726 D62 -0.00209 -0.00000 0.00000 -0.00001 -0.00001 -0.00210 D63 -3.13473 0.00000 0.00000 0.00001 0.00001 -3.13472 D64 -0.00608 -0.00000 0.00000 -0.00001 -0.00001 -0.00609 D65 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D66 3.13187 -0.00000 0.00000 0.00000 0.00000 3.13188 D67 -0.00151 0.00000 0.00000 0.00001 0.00001 -0.00150 D68 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D69 -3.13693 0.00000 0.00000 0.00001 0.00001 -3.13692 D70 3.13419 -0.00000 0.00000 -0.00001 -0.00001 3.13418 D71 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D72 0.00368 0.00000 0.00000 0.00000 0.00000 0.00368 D73 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D74 3.14145 -0.00000 0.00000 -0.00001 -0.00001 3.14145 D75 -0.00234 -0.00000 0.00000 -0.00001 -0.00001 -0.00235 D76 -0.00304 0.00000 0.00000 0.00000 0.00000 -0.00304 D77 3.12959 -0.00000 0.00000 -0.00002 -0.00002 3.12957 D78 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D79 -0.00982 -0.00000 0.00000 -0.00001 -0.00001 -0.00983 D80 1.28524 0.00000 0.00000 0.00005 0.00005 1.28529 D81 -2.84548 -0.00000 0.00000 0.00002 0.00002 -2.84546 D82 -0.85060 0.00000 0.00000 0.00004 0.00004 -0.85056 D83 -2.08298 0.00000 0.00000 0.00009 0.00009 -2.08289 D84 0.06948 -0.00000 0.00000 0.00006 0.00006 0.06953 D85 2.06436 0.00000 0.00000 0.00008 0.00008 2.06444 D86 -3.06393 0.00001 0.00000 0.00041 0.00041 -3.06351 D87 0.06539 0.00000 0.00000 0.00005 0.00005 0.06544 D88 0.31491 0.00001 0.00000 0.00037 0.00037 0.31528 D89 -2.83895 0.00000 0.00000 0.00000 0.00000 -2.83895 D90 0.27987 -0.00000 0.00000 -0.00000 -0.00000 0.27987 D91 -2.88696 -0.00000 0.00000 -0.00000 -0.00000 -2.88696 D92 -1.86036 0.00000 0.00000 0.00005 0.00005 -1.86031 D93 1.25600 0.00000 0.00000 0.00005 0.00005 1.25605 D94 2.40670 -0.00000 0.00000 0.00002 0.00002 2.40672 D95 -0.76013 -0.00000 0.00000 0.00002 0.00002 -0.76011 D96 3.10985 -0.00000 0.00000 -0.00001 -0.00001 3.10984 D97 -0.05482 0.00000 0.00000 0.00000 0.00000 -0.05482 D98 -0.00635 -0.00000 0.00000 -0.00001 -0.00001 -0.00636 D99 3.11216 0.00000 0.00000 0.00000 0.00000 3.11216 D100 -3.10485 0.00000 0.00000 0.00000 0.00000 -3.10485 D101 0.03514 0.00000 0.00000 0.00001 0.00001 0.03515 D102 0.01255 0.00000 0.00000 0.00000 0.00000 0.01255 D103 -3.13064 0.00000 0.00000 0.00002 0.00002 -3.13063 D104 -0.00333 0.00000 0.00000 0.00001 0.00001 -0.00331 D105 3.13666 0.00000 0.00000 0.00002 0.00002 3.13668 D106 -3.12183 0.00000 0.00000 0.00000 0.00000 -3.12183 D107 0.01816 0.00000 0.00000 0.00001 0.00001 0.01817 D108 0.00692 -0.00000 0.00000 -0.00001 -0.00001 0.00692 D109 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D110 -3.13306 -0.00000 0.00000 -0.00001 -0.00001 -3.13307 D111 0.00285 -0.00000 0.00000 -0.00001 -0.00001 0.00285 D112 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D113 3.13527 -0.00000 0.00000 -0.00001 -0.00001 3.13526 D114 -3.13669 -0.00000 0.00000 -0.00001 -0.00001 -3.13669 D115 -0.00064 -0.00000 0.00000 -0.00002 -0.00002 -0.00066 D116 -0.00906 0.00000 0.00000 0.00000 0.00000 -0.00906 D117 3.13413 -0.00000 0.00000 -0.00001 -0.00001 3.13412 D118 3.13806 0.00000 0.00000 0.00002 0.00002 3.13808 D119 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D120 0.97566 -0.00000 0.00000 -0.00019 -0.00019 0.97548 D121 -2.25838 -0.00000 0.00000 -0.00019 -0.00019 -2.25856 D122 -2.15398 0.00000 0.00000 0.00017 0.00017 -2.15381 D123 0.89517 0.00000 0.00000 0.00017 0.00017 0.89534 D124 3.05097 -0.00000 0.00000 -0.00001 -0.00001 3.05096 D125 -0.07597 -0.00000 0.00000 -0.00002 -0.00002 -0.07599 D126 0.00294 -0.00000 0.00000 -0.00001 -0.00001 0.00293 D127 -3.12401 -0.00000 0.00000 -0.00002 -0.00002 -3.12403 D128 -3.07429 -0.00000 0.00000 -0.00000 -0.00000 -3.07429 D129 0.06949 -0.00000 0.00000 -0.00002 -0.00002 0.06947 D130 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D131 3.12139 -0.00000 0.00000 -0.00002 -0.00002 3.12138 D132 0.01490 0.00000 0.00000 0.00001 0.00001 0.01490 D133 -3.12678 0.00000 0.00000 0.00001 0.00001 -3.12676 D134 -3.14127 0.00000 0.00000 0.00001 0.00001 -3.14126 D135 0.00024 0.00000 0.00000 0.00002 0.00002 0.00026 D136 -0.01335 0.00000 0.00000 0.00000 0.00000 -0.01335 D137 3.13294 0.00000 0.00000 0.00000 0.00000 3.13295 D138 3.12833 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D139 -0.00856 -0.00000 0.00000 -0.00000 -0.00000 -0.00857 D140 -0.00608 -0.00000 0.00000 -0.00001 -0.00001 -0.00609 D141 -3.14025 -0.00000 0.00000 0.00000 0.00000 -3.14025 D142 3.13081 -0.00000 0.00000 -0.00001 -0.00001 3.13080 D143 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D144 0.02403 0.00000 0.00000 0.00001 0.00001 0.02404 D145 -3.11976 0.00000 0.00000 0.00003 0.00003 -3.11973 D146 -3.12496 -0.00000 0.00000 -0.00000 -0.00000 -3.12496 D147 0.01443 0.00000 0.00000 0.00001 0.00001 0.01445 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-9.499662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5362 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5337 -DE/DX = 0.0 ! ! R4 R(1,14) 1.485 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.089 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0923 -DE/DX = 0.0 ! ! R11 R(10,11) 1.093 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0929 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3437 -DE/DX = 0.0 ! ! R15 R(14,58) 1.009 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5575 -DE/DX = 0.0 ! ! R17 R(15,57) 1.2278 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5226 -DE/DX = 0.0 ! ! R19 R(16,28) 1.4729 -DE/DX = 0.0 ! ! R20 R(16,56) 1.0934 -DE/DX = 0.0 ! ! R21 R(17,18) 1.398 -DE/DX = 0.0 ! ! R22 R(17,22) 1.3991 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3917 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0846 -DE/DX = 0.0 ! ! R25 R(19,20) 1.391 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0834 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3925 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3913 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0814 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4646 -DE/DX = 0.0 ! ! R33 R(28,43) 1.3635 -DE/DX = 0.0 ! ! R34 R(29,30) 1.5194 -DE/DX = 0.0 ! ! R35 R(29,41) 1.0885 -DE/DX = 0.0 ! ! R36 R(29,42) 1.0947 -DE/DX = 0.0 ! ! R37 R(30,31) 1.394 -DE/DX = 0.0 ! ! R38 R(30,35) 1.3981 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3945 -DE/DX = 0.0 ! ! R40 R(31,40) 1.0836 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3903 -DE/DX = 0.0 ! ! R42 R(32,39) 1.0838 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3937 -DE/DX = 0.0 ! ! R44 R(33,38) 1.0835 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3898 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0837 -DE/DX = 0.0 ! ! R47 R(35,36) 1.0851 -DE/DX = 0.0 ! ! R48 R(43,44) 1.5042 -DE/DX = 0.0 ! ! R49 R(43,55) 1.232 -DE/DX = 0.0 ! ! R50 R(44,45) 1.3962 -DE/DX = 0.0 ! ! R51 R(44,49) 1.3973 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3916 -DE/DX = 0.0 ! ! R53 R(45,54) 1.0825 -DE/DX = 0.0 ! ! R54 R(46,47) 1.3916 -DE/DX = 0.0 ! ! R55 R(46,53) 1.0833 -DE/DX = 0.0 ! ! R56 R(47,48) 1.393 -DE/DX = 0.0 ! ! R57 R(47,52) 1.0834 -DE/DX = 0.0 ! ! R58 R(48,49) 1.3897 -DE/DX = 0.0 ! ! R59 R(48,51) 1.0833 -DE/DX = 0.0 ! ! R60 R(49,50) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8405 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6957 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0527 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.7862 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.2805 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.0736 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5459 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.701 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0231 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2512 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.6908 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5587 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.5865 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.9526 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.7392 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.6229 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2686 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6023 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.0869 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8786 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.079 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.0146 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.5886 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0898 -DE/DX = 0.0 ! ! A25 A(1,14,15) 126.8229 -DE/DX = 0.0 ! ! A26 A(1,14,58) 116.5202 -DE/DX = 0.0 ! ! A27 A(15,14,58) 116.5093 -DE/DX = 0.0 ! ! A28 A(14,15,16) 115.8047 -DE/DX = 0.0 ! ! A29 A(14,15,57) 124.7382 -DE/DX = 0.0 ! ! A30 A(16,15,57) 119.1641 -DE/DX = 0.0 ! ! A31 A(15,16,17) 117.2633 -DE/DX = 0.0 ! ! A32 A(15,16,28) 111.0943 -DE/DX = 0.0 ! ! A33 A(15,16,56) 101.7697 -DE/DX = 0.0 ! ! A34 A(17,16,28) 113.9944 -DE/DX = 0.0 ! ! A35 A(17,16,56) 106.2666 -DE/DX = 0.0 ! ! A36 A(28,16,56) 104.7266 -DE/DX = 0.0 ! ! A37 A(16,17,18) 118.7293 -DE/DX = 0.0 ! ! A38 A(16,17,22) 122.7072 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.5635 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.9803 -DE/DX = 0.0 ! ! A41 A(17,18,27) 119.5399 -DE/DX = 0.0 ! ! A42 A(19,18,27) 119.4795 -DE/DX = 0.0 ! ! A43 A(18,19,20) 119.979 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.7747 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.2446 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.5631 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.2243 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.2122 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.4345 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.009 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.5564 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.4783 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.6778 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8418 -DE/DX = 0.0 ! ! A55 A(16,28,29) 115.0461 -DE/DX = 0.0 ! ! A56 A(16,28,43) 119.9847 -DE/DX = 0.0 ! ! A57 A(29,28,43) 123.6855 -DE/DX = 0.0 ! ! A58 A(28,29,30) 115.8596 -DE/DX = 0.0 ! ! A59 A(28,29,41) 108.1652 -DE/DX = 0.0 ! ! A60 A(28,29,42) 107.9375 -DE/DX = 0.0 ! ! A61 A(30,29,41) 109.4985 -DE/DX = 0.0 ! ! A62 A(30,29,42) 108.9101 -DE/DX = 0.0 ! ! A63 A(41,29,42) 106.0193 -DE/DX = 0.0 ! ! A64 A(29,30,31) 122.9051 -DE/DX = 0.0 ! ! A65 A(29,30,35) 118.2271 -DE/DX = 0.0 ! ! A66 A(31,30,35) 118.8524 -DE/DX = 0.0 ! ! A67 A(30,31,32) 120.3996 -DE/DX = 0.0 ! ! A68 A(30,31,40) 119.7782 -DE/DX = 0.0 ! ! A69 A(32,31,40) 119.809 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.4145 -DE/DX = 0.0 ! ! A71 A(31,32,39) 119.5459 -DE/DX = 0.0 ! ! A72 A(33,32,39) 120.0395 -DE/DX = 0.0 ! ! A73 A(32,33,34) 119.473 -DE/DX = 0.0 ! ! A74 A(32,33,38) 120.3087 -DE/DX = 0.0 ! ! A75 A(34,33,38) 120.2175 -DE/DX = 0.0 ! ! A76 A(33,34,35) 120.0841 -DE/DX = 0.0 ! ! A77 A(33,34,37) 120.1283 -DE/DX = 0.0 ! ! A78 A(35,34,37) 119.7868 -DE/DX = 0.0 ! ! A79 A(30,35,34) 120.7724 -DE/DX = 0.0 ! ! A80 A(30,35,36) 119.6264 -DE/DX = 0.0 ! ! A81 A(34,35,36) 119.6012 -DE/DX = 0.0 ! ! A82 A(28,43,44) 119.1849 -DE/DX = 0.0 ! ! A83 A(28,43,55) 121.7074 -DE/DX = 0.0 ! ! A84 A(44,43,55) 119.104 -DE/DX = 0.0 ! ! A85 A(43,44,45) 122.2778 -DE/DX = 0.0 ! ! A86 A(43,44,49) 118.1359 -DE/DX = 0.0 ! ! A87 A(45,44,49) 119.3767 -DE/DX = 0.0 ! ! A88 A(44,45,46) 120.1962 -DE/DX = 0.0 ! ! A89 A(44,45,54) 120.1531 -DE/DX = 0.0 ! ! A90 A(46,45,54) 119.6453 -DE/DX = 0.0 ! ! A91 A(45,46,47) 120.1867 -DE/DX = 0.0 ! ! A92 A(45,46,53) 119.664 -DE/DX = 0.0 ! ! A93 A(47,46,53) 120.1493 -DE/DX = 0.0 ! ! A94 A(46,47,48) 119.8157 -DE/DX = 0.0 ! ! A95 A(46,47,52) 120.0891 -DE/DX = 0.0 ! ! A96 A(48,47,52) 120.0947 -DE/DX = 0.0 ! ! A97 A(47,48,49) 120.0876 -DE/DX = 0.0 ! ! A98 A(47,48,51) 120.123 -DE/DX = 0.0 ! ! A99 A(49,48,51) 119.7881 -DE/DX = 0.0 ! ! A100 A(44,49,48) 120.3187 -DE/DX = 0.0 ! ! A101 A(44,49,50) 119.4799 -DE/DX = 0.0 ! ! A102 A(48,49,50) 120.2012 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.3818 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0769 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9092 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -57.9834 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 61.3215 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -178.6924 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.3579 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 177.6627 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -62.3512 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.2677 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -60.1285 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.8919 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 57.9226 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.5264 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.4531 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -58.6048 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 61.999 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -177.9806 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.478 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -61.0577 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 58.4953 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -58.492 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 60.9723 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -179.4747 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 60.6521 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) -179.8836 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -60.3307 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 61.5359 -DE/DX = 0.0 ! ! D29 D(2,1,14,58) -123.0601 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -61.0551 -DE/DX = 0.0 ! ! D31 D(6,1,14,58) 114.3489 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) -179.8738 -DE/DX = 0.0 ! ! D33 D(10,1,14,58) -4.4698 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) -175.4972 -DE/DX = 0.0 ! ! D35 D(1,14,15,57) -1.7915 -DE/DX = 0.0 ! ! D36 D(58,14,15,16) 9.0984 -DE/DX = 0.0 ! ! D37 D(58,14,15,57) -177.1959 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) -6.3046 -DE/DX = 0.0 ! ! D39 D(14,15,16,28) -139.8647 -DE/DX = 0.0 ! ! D40 D(14,15,16,56) 109.1155 -DE/DX = 0.0 ! ! D41 D(57,15,16,17) 179.6173 -DE/DX = 0.0 ! ! D42 D(57,15,16,28) 46.0573 -DE/DX = 0.0 ! ! D43 D(57,15,16,56) -64.9626 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) 97.2003 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) -82.8239 -DE/DX = 0.0 ! ! D46 D(28,16,17,18) -130.5349 -DE/DX = 0.0 ! ! D47 D(28,16,17,22) 49.4409 -DE/DX = 0.0 ! ! D48 D(56,16,17,18) -15.7172 -DE/DX = 0.0 ! ! D49 D(56,16,17,22) 164.2586 -DE/DX = 0.0 ! ! D50 D(15,16,28,29) -145.7359 -DE/DX = 0.0 ! ! D51 D(15,16,28,43) 46.7302 -DE/DX = 0.0 ! ! D52 D(17,16,28,29) 79.1002 -DE/DX = 0.0 ! ! D53 D(17,16,28,43) -88.4337 -DE/DX = 0.0 ! ! D54 D(56,16,28,29) -36.6221 -DE/DX = 0.0 ! ! D55 D(56,16,28,43) 155.8441 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -179.642 -DE/DX = 0.0 ! ! D57 D(16,17,18,27) 0.5665 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 0.3811 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) -179.4104 -DE/DX = 0.0 ! ! D60 D(16,17,22,21) 179.9044 -DE/DX = 0.0 ! ! D61 D(16,17,22,23) 0.4172 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) -0.1197 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) -179.607 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.3484 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) -179.878 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) 179.4432 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) -0.0863 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) 0.0483 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) -179.733 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) 179.5756 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) -0.2057 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 0.2107 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) -179.9152 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) 179.992 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) -0.1338 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) -0.1742 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) 179.3122 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) 179.9511 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) -0.5625 -DE/DX = 0.0 ! ! D80 D(16,28,29,30) 73.639 -DE/DX = 0.0 ! ! D81 D(16,28,29,41) -163.0339 -DE/DX = 0.0 ! ! D82 D(16,28,29,42) -48.7356 -DE/DX = 0.0 ! ! D83 D(43,28,29,30) -119.3462 -DE/DX = 0.0 ! ! D84 D(43,28,29,41) 3.9808 -DE/DX = 0.0 ! ! D85 D(43,28,29,42) 118.2792 -DE/DX = 0.0 ! ! D86 D(16,28,43,44) -175.5502 -DE/DX = 0.0 ! ! D87 D(16,28,43,55) 3.7467 -DE/DX = 0.0 ! ! D88 D(29,28,43,44) 18.0431 -DE/DX = 0.0 ! ! D89 D(29,28,43,55) -162.6601 -DE/DX = 0.0 ! ! D90 D(28,29,30,31) 16.0354 -DE/DX = 0.0 ! ! D91 D(28,29,30,35) -165.4106 -DE/DX = 0.0 ! ! D92 D(41,29,30,31) -106.5907 -DE/DX = 0.0 ! ! D93 D(41,29,30,35) 71.9632 -DE/DX = 0.0 ! ! D94 D(42,29,30,31) 137.8939 -DE/DX = 0.0 ! ! D95 D(42,29,30,35) -43.5522 -DE/DX = 0.0 ! ! D96 D(29,30,31,32) 178.1815 -DE/DX = 0.0 ! ! D97 D(29,30,31,40) -3.1411 -DE/DX = 0.0 ! ! D98 D(35,30,31,32) -0.3638 -DE/DX = 0.0 ! ! D99 D(35,30,31,40) 178.3136 -DE/DX = 0.0 ! ! D100 D(29,30,35,34) -177.8948 -DE/DX = 0.0 ! ! D101 D(29,30,35,36) 2.0134 -DE/DX = 0.0 ! ! D102 D(31,30,35,34) 0.7191 -DE/DX = 0.0 ! ! D103 D(31,30,35,36) -179.3727 -DE/DX = 0.0 ! ! D104 D(30,31,32,33) -0.1905 -DE/DX = 0.0 ! ! D105 D(30,31,32,39) 179.7176 -DE/DX = 0.0 ! ! D106 D(40,31,32,33) -178.8675 -DE/DX = 0.0 ! ! D107 D(40,31,32,39) 1.0406 -DE/DX = 0.0 ! ! D108 D(31,32,33,34) 0.3966 -DE/DX = 0.0 ! ! D109 D(31,32,33,38) -179.9289 -DE/DX = 0.0 ! ! D110 D(39,32,33,34) -179.511 -DE/DX = 0.0 ! ! D111 D(39,32,33,38) 0.1635 -DE/DX = 0.0 ! ! D112 D(32,33,34,35) -0.0441 -DE/DX = 0.0 ! ! D113 D(32,33,34,37) 179.6379 -DE/DX = 0.0 ! ! D114 D(38,33,34,35) -179.7188 -DE/DX = 0.0 ! ! D115 D(38,33,34,37) -0.0369 -DE/DX = 0.0 ! ! D116 D(33,34,35,30) -0.5193 -DE/DX = 0.0 ! ! D117 D(33,34,35,36) 179.5724 -DE/DX = 0.0 ! ! D118 D(37,34,35,30) 179.7976 -DE/DX = 0.0 ! ! D119 D(37,34,35,36) -0.1106 -DE/DX = 0.0 ! ! D120 D(28,43,44,45) 55.9014 -DE/DX = 0.0 ! ! D121 D(28,43,44,49) -129.3954 -DE/DX = 0.0 ! ! D122 D(55,43,44,45) -123.414 -DE/DX = 0.0 ! ! D123 D(55,43,44,49) 51.2892 -DE/DX = 0.0 ! ! D124 D(43,44,45,46) 174.8079 -DE/DX = 0.0 ! ! D125 D(43,44,45,54) -4.3529 -DE/DX = 0.0 ! ! D126 D(49,44,45,46) 0.1682 -DE/DX = 0.0 ! ! D127 D(49,44,45,54) -178.9926 -DE/DX = 0.0 ! ! D128 D(43,44,49,48) -176.1438 -DE/DX = 0.0 ! ! D129 D(43,44,49,50) 3.9813 -DE/DX = 0.0 ! ! D130 D(45,44,49,48) -1.2824 -DE/DX = 0.0 ! ! D131 D(45,44,49,50) 178.8426 -DE/DX = 0.0 ! ! D132 D(44,45,46,47) 0.8535 -DE/DX = 0.0 ! ! D133 D(44,45,46,53) -179.1512 -DE/DX = 0.0 ! ! D134 D(54,45,46,47) -179.9815 -DE/DX = 0.0 ! ! D135 D(54,45,46,53) 0.0138 -DE/DX = 0.0 ! ! D136 D(45,46,47,48) -0.7649 -DE/DX = 0.0 ! ! D137 D(45,46,47,52) 179.5045 -DE/DX = 0.0 ! ! D138 D(53,46,47,48) 179.2398 -DE/DX = 0.0 ! ! D139 D(53,46,47,52) -0.4907 -DE/DX = 0.0 ! ! D140 D(46,47,48,49) -0.3483 -DE/DX = 0.0 ! ! D141 D(46,47,48,51) -179.9229 -DE/DX = 0.0 ! ! D142 D(52,47,48,49) 179.3822 -DE/DX = 0.0 ! ! D143 D(52,47,48,51) -0.1923 -DE/DX = 0.0 ! ! D144 D(47,48,49,44) 1.3769 -DE/DX = 0.0 ! ! D145 D(47,48,49,50) -178.749 -DE/DX = 0.0 ! ! D146 D(51,48,49,44) -179.0471 -DE/DX = 0.0 ! ! D147 D(51,48,49,50) 0.8269 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 6 0 3.734616 -0.435616 -2.015868 2 6 0 3.822107 0.756343 -2.980830 3 1 0 4.142566 1.656009 -2.450714 4 1 0 4.552187 0.542787 -3.764514 5 1 0 2.858389 0.951674 -3.448828 6 6 0 3.299122 -1.708476 -2.757616 7 1 0 3.250797 -2.555838 -2.070427 8 1 0 2.320163 -1.576334 -3.216212 9 1 0 4.022186 -1.944236 -3.541598 10 6 0 5.097565 -0.663096 -1.350480 11 1 0 5.058533 -1.502010 -0.650934 12 1 0 5.847188 -0.891151 -2.109152 13 1 0 5.423781 0.227853 -0.808141 14 7 0 2.785465 -0.131065 -0.915204 15 6 0 1.473490 0.134273 -1.033436 16 6 0 0.739827 0.526885 0.283175 17 6 0 1.532609 0.428507 1.579374 18 6 0 2.128195 1.584679 2.092214 19 6 0 2.869392 1.546869 3.269505 20 6 0 3.020065 0.347509 3.957763 21 6 0 2.426303 -0.809530 3.460010 22 6 0 1.689888 -0.772253 2.280119 23 1 0 1.242214 -1.678729 1.896350 24 1 0 2.537873 -1.747459 3.991046 25 1 0 3.592608 0.314392 4.876926 26 1 0 3.320867 2.455101 3.650441 27 1 0 2.008345 2.526011 1.566947 28 7 0 -0.596047 -0.089959 0.349828 29 6 0 -1.620980 0.720622 1.011302 30 6 0 -2.135298 1.912355 0.221403 31 6 0 -1.932064 2.056512 -1.150179 32 6 0 -2.459906 3.153506 -1.830288 33 6 0 -3.198584 4.114752 -1.149656 34 6 0 -3.401763 3.978854 0.222473 35 6 0 -2.869263 2.889141 0.901013 36 1 0 -3.026368 2.794748 1.970562 37 1 0 -3.970882 4.724882 0.764588 38 1 0 -3.608888 4.965809 -1.680001 39 1 0 -2.289553 3.254217 -2.895887 40 1 0 -1.342330 1.322793 -1.686879 41 1 0 -2.453902 0.069435 1.270033 42 1 0 -1.208822 1.075776 1.961178 43 6 0 -0.751791 -1.411860 0.053884 44 6 0 -2.136065 -1.999841 0.029250 45 6 0 -3.153019 -1.479397 -0.773406 46 6 0 -4.385829 -2.120894 -0.844848 47 6 0 -4.618074 -3.275030 -0.102905 48 6 0 -3.607041 -3.796972 0.700669 49 6 0 -2.367581 -3.170863 0.755579 50 1 0 -1.573798 -3.586396 1.363962 51 1 0 -3.782019 -4.695903 1.279385 52 1 0 -5.581110 -3.768661 -0.153536 53 1 0 -5.164191 -1.717230 -1.481057 54 1 0 -2.981954 -0.581980 -1.354090 55 8 0 0.211097 -2.134910 -0.206522 56 1 0 0.546898 1.590985 0.122185 57 8 0 0.864926 0.193873 -2.098109 58 1 0 3.149581 -0.192947 0.023718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1738885 0.1149027 0.1052413 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C26H28N2O2\ESSELMAN\10- Jul-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol )\\C26H28O2N2 model Ugi product (MeOH)\\0,1\C,0.,0.,0.\C,0.,0.,1.53609 0035\H,1.022818878,0.,1.9194402646\H,-0.5032679447,0.8966335721,1.9042 655332\H,-0.519112024,-0.8739710378,1.9267638654\C,-1.4356419833,0.015 4899663,-0.5465435532\H,-1.4306881974,0.0285028326,-1.6385108197\H,-1. 9893205354,-0.8605447664,-0.211676816\H,-1.954255842,0.9105082931,-0.1 9581009\C,0.7655239903,1.2243062296,-0.5168806379\H,0.7874787517,1.241 8941642,-1.6095258025\H,0.2782778036,2.1380520207,-0.1745551912\H,1.79 41043483,1.2294163436,-0.1476450431\N,0.7318008198,-1.1875668728,-0.50 91685924\C,0.4158592214,-2.4773872051,-0.3037279008\C,1.4251882383,-3. 5208343914,-0.8679468386\C,2.5757196482,-2.9918648553,-1.7133946984\C, 3.8168649563,-2.7839149752,-1.1044805711\C,4.8983705911,-2.294952643,- 1.831170386\C,4.7549866263,-2.012485303,-3.1856145815\C,3.5252349957,- 2.2214096037,-3.8045751409\C,2.4428520041,-2.7051839155,-3.0763932456\ H,1.4891884937,-2.8533466777,-3.5642078606\H,3.4058516402,-2.005100330 3,-4.8596181823\H,5.5954546623,-1.6357808318,-3.7561144189\H,5.8520423 873,-2.1430115694,-1.339997002\H,3.9401827185,-3.0100131966,-0.0508925 583\N,0.7222271637,-4.6694858705,-1.4645572598\C,1.3988014555,-5.95916 64292,-1.3094819571\C,1.3549139371,-6.5674724249,0.0821820398\C,0.4653 15831,-6.1413244108,1.0672381608\C,0.4444535398,-6.7622906801,2.315647 918\C,1.3077495263,-7.8164735998,2.5919039427\C,2.2026385772,-8.244544 0217,1.6129160645\C,2.2279650024,-7.6204757377,0.3714070828\H,2.932677 4576,-7.9555481354,-0.3826711142\H,2.8843219179,-9.0613946762,1.818842 5496\H,1.2892876284,-8.2984647274,3.5620879045\H,-0.2496939429,-6.4167 624272,3.0729018904\H,-0.1990201499,-5.3086231601,0.8686355824\H,0.967 2393817,-6.6569350091,-2.0247570673\H,2.4441921789,-5.8293959096,-1.60 71240961\C,-0.3245939093,-4.4618585603,-2.3132726659\C,-1.0934986809,- 5.6456317286,-2.8328970825\C,-1.6889824825,-6.5794191638,-1.9827476149 \C,-2.4804545366,-7.597437108,-2.5058674005\C,-2.6685456425,-7.7011522 112,-3.8807535688\C,-2.0749805876,-6.7728558818,-4.7329793611\C,-1.303 0876138,-5.7418150581,-4.2110361313\H,-0.8574239322,-5.0073431715,-4.8 70447938\H,-2.2191264967,-6.8481532203,-5.8040343176\H,-3.2785098553,- 8.4990929989,-4.2868416834\H,-2.9495773194,-8.3091286799,-1.8373071259 \H,-1.5483537593,-6.5071351528,-0.9118540636\O,-0.6654490791,-3.328640 0962,-2.6559088477\H,1.8740191959,-3.9148033539,0.0479065432\O,-0.5292 093284,-2.8663899397,0.3766787472\H,1.5093733109,-1.0071576352,-1.1262 73036\\Version=ES64L-G16RevC.01\State=1-A\HF=-1268.0013958\RMSD=3.543e -09\RMSF=3.254e-06\Dipole=2.1150637,-0.3421246,-0.4323169\Quadrupole=- 5.5364161,8.3024706,-2.7660545,8.1446245,0.5164008,1.8282114\PG=C01 [X (C26H28N2O2)]\\@ The archive entry for this job was punched. WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 4 hours 39 minutes 45.7 seconds. Elapsed time: 0 days 0 hours 17 minutes 35.2 seconds. File lengths (MBytes): RWF= 761 Int= 0 D2E= 0 Chk= 69 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 10 11:46:30 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/269265/Gau-99228.chk" ----------------------------------- C26H28O2N2 model Ugi product (MeOH) ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.536090035 H,0,1.022818878,0.,1.9194402646 H,0,-0.5032679447,0.8966335721,1.9042655332 H,0,-0.519112024,-0.8739710378,1.9267638654 C,0,-1.4356419833,0.0154899663,-0.5465435532 H,0,-1.4306881974,0.0285028326,-1.6385108197 H,0,-1.9893205354,-0.8605447664,-0.211676816 H,0,-1.954255842,0.9105082931,-0.19581009 C,0,0.7655239903,1.2243062296,-0.5168806379 H,0,0.7874787517,1.2418941642,-1.6095258025 H,0,0.2782778036,2.1380520207,-0.1745551912 H,0,1.7941043483,1.2294163436,-0.1476450431 N,0,0.7318008198,-1.1875668728,-0.5091685924 C,0,0.4158592214,-2.4773872051,-0.3037279008 C,0,1.4251882383,-3.5208343914,-0.8679468386 C,0,2.5757196482,-2.9918648553,-1.7133946984 C,0,3.8168649563,-2.7839149752,-1.1044805711 C,0,4.8983705911,-2.294952643,-1.831170386 C,0,4.7549866263,-2.012485303,-3.1856145815 C,0,3.5252349957,-2.2214096037,-3.8045751409 C,0,2.4428520041,-2.7051839155,-3.0763932456 H,0,1.4891884937,-2.8533466777,-3.5642078606 H,0,3.4058516402,-2.0051003303,-4.8596181823 H,0,5.5954546623,-1.6357808318,-3.7561144189 H,0,5.8520423873,-2.1430115694,-1.339997002 H,0,3.9401827185,-3.0100131966,-0.0508925583 N,0,0.7222271637,-4.6694858705,-1.4645572598 C,0,1.3988014555,-5.9591664292,-1.3094819571 C,0,1.3549139371,-6.5674724249,0.0821820398 C,0,0.465315831,-6.1413244108,1.0672381608 C,0,0.4444535398,-6.7622906801,2.315647918 C,0,1.3077495263,-7.8164735998,2.5919039427 C,0,2.2026385772,-8.2445440217,1.6129160645 C,0,2.2279650024,-7.6204757377,0.3714070828 H,0,2.9326774576,-7.9555481354,-0.3826711142 H,0,2.8843219179,-9.0613946762,1.8188425496 H,0,1.2892876284,-8.2984647274,3.5620879045 H,0,-0.2496939429,-6.4167624272,3.0729018904 H,0,-0.1990201499,-5.3086231601,0.8686355824 H,0,0.9672393817,-6.6569350091,-2.0247570673 H,0,2.4441921789,-5.8293959096,-1.6071240961 C,0,-0.3245939093,-4.4618585603,-2.3132726659 C,0,-1.0934986809,-5.6456317286,-2.8328970825 C,0,-1.6889824825,-6.5794191638,-1.9827476149 C,0,-2.4804545366,-7.597437108,-2.5058674005 C,0,-2.6685456425,-7.7011522112,-3.8807535688 C,0,-2.0749805876,-6.7728558818,-4.7329793611 C,0,-1.3030876138,-5.7418150581,-4.2110361313 H,0,-0.8574239322,-5.0073431715,-4.870447938 H,0,-2.2191264967,-6.8481532203,-5.8040343176 H,0,-3.2785098553,-8.4990929989,-4.2868416834 H,0,-2.9495773194,-8.3091286799,-1.8373071259 H,0,-1.5483537593,-6.5071351528,-0.9118540636 O,0,-0.6654490791,-3.3286400962,-2.6559088477 H,0,1.8740191959,-3.9148033539,0.0479065432 O,0,-0.5292093284,-2.8663899397,0.3766787472 H,0,1.5093733109,-1.0071576352,-1.126273036 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5362 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5337 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.485 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.089 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0923 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.093 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.3437 calculate D2E/DX2 analytically ! ! R15 R(14,58) 1.009 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.5575 calculate D2E/DX2 analytically ! ! R17 R(15,57) 1.2278 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.5226 calculate D2E/DX2 analytically ! ! R19 R(16,28) 1.4729 calculate D2E/DX2 analytically ! ! R20 R(16,56) 1.0934 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.398 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.3991 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3917 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.0846 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.391 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0834 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.3925 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0834 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3913 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0836 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.0814 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.4646 calculate D2E/DX2 analytically ! ! R33 R(28,43) 1.3635 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.5194 calculate D2E/DX2 analytically ! ! R35 R(29,41) 1.0885 calculate D2E/DX2 analytically ! ! R36 R(29,42) 1.0947 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.394 calculate D2E/DX2 analytically ! ! R38 R(30,35) 1.3981 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.3945 calculate D2E/DX2 analytically ! ! R40 R(31,40) 1.0836 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3903 calculate D2E/DX2 analytically ! ! R42 R(32,39) 1.0838 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.3937 calculate D2E/DX2 analytically ! ! R44 R(33,38) 1.0835 calculate D2E/DX2 analytically ! ! R45 R(34,35) 1.3898 calculate D2E/DX2 analytically ! ! R46 R(34,37) 1.0837 calculate D2E/DX2 analytically ! ! R47 R(35,36) 1.0851 calculate D2E/DX2 analytically ! ! R48 R(43,44) 1.5042 calculate D2E/DX2 analytically ! ! R49 R(43,55) 1.232 calculate D2E/DX2 analytically ! ! R50 R(44,45) 1.3962 calculate D2E/DX2 analytically ! ! R51 R(44,49) 1.3973 calculate D2E/DX2 analytically ! ! R52 R(45,46) 1.3916 calculate D2E/DX2 analytically ! ! R53 R(45,54) 1.0825 calculate D2E/DX2 analytically ! ! R54 R(46,47) 1.3916 calculate D2E/DX2 analytically ! ! R55 R(46,53) 1.0833 calculate D2E/DX2 analytically ! ! R56 R(47,48) 1.393 calculate D2E/DX2 analytically ! ! R57 R(47,52) 1.0834 calculate D2E/DX2 analytically ! ! R58 R(48,49) 1.3897 calculate D2E/DX2 analytically ! ! R59 R(48,51) 1.0833 calculate D2E/DX2 analytically ! ! R60 R(49,50) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8405 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.6957 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.0527 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.7862 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 110.2805 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 106.0736 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5459 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.701 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0231 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2512 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.6908 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.5587 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.5865 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 110.9526 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 109.7392 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.6229 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.2686 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.6023 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 111.0869 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.8786 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 111.079 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.0146 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.5886 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.0898 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 126.8229 calculate D2E/DX2 analytically ! ! A26 A(1,14,58) 116.5202 calculate D2E/DX2 analytically ! ! A27 A(15,14,58) 116.5093 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 115.8047 calculate D2E/DX2 analytically ! ! A29 A(14,15,57) 124.7382 calculate D2E/DX2 analytically ! ! A30 A(16,15,57) 119.1641 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 117.2633 calculate D2E/DX2 analytically ! ! A32 A(15,16,28) 111.0943 calculate D2E/DX2 analytically ! ! A33 A(15,16,56) 101.7697 calculate D2E/DX2 analytically ! ! A34 A(17,16,28) 113.9944 calculate D2E/DX2 analytically ! ! A35 A(17,16,56) 106.2666 calculate D2E/DX2 analytically ! ! A36 A(28,16,56) 104.7266 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 118.7293 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 122.7072 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 118.5635 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.9803 calculate D2E/DX2 analytically ! ! A41 A(17,18,27) 119.5399 calculate D2E/DX2 analytically ! ! A42 A(19,18,27) 119.4795 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 119.979 calculate D2E/DX2 analytically ! ! A44 A(18,19,26) 119.7747 calculate D2E/DX2 analytically ! ! A45 A(20,19,26) 120.2446 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 119.5631 calculate D2E/DX2 analytically ! ! A47 A(19,20,25) 120.2243 calculate D2E/DX2 analytically ! ! A48 A(21,20,25) 120.2122 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 120.4345 calculate D2E/DX2 analytically ! ! A50 A(20,21,24) 120.009 calculate D2E/DX2 analytically ! ! A51 A(22,21,24) 119.5564 calculate D2E/DX2 analytically ! ! A52 A(17,22,21) 120.4783 calculate D2E/DX2 analytically ! ! A53 A(17,22,23) 119.6778 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8419 calculate D2E/DX2 analytically ! ! A55 A(16,28,29) 115.0461 calculate D2E/DX2 analytically ! ! A56 A(16,28,43) 119.9847 calculate D2E/DX2 analytically ! ! A57 A(29,28,43) 123.6855 calculate D2E/DX2 analytically ! ! A58 A(28,29,30) 115.8596 calculate D2E/DX2 analytically ! ! A59 A(28,29,41) 108.1652 calculate D2E/DX2 analytically ! ! A60 A(28,29,42) 107.9375 calculate D2E/DX2 analytically ! ! A61 A(30,29,41) 109.4985 calculate D2E/DX2 analytically ! ! A62 A(30,29,42) 108.9101 calculate D2E/DX2 analytically ! ! A63 A(41,29,42) 106.0193 calculate D2E/DX2 analytically ! ! A64 A(29,30,31) 122.9051 calculate D2E/DX2 analytically ! ! A65 A(29,30,35) 118.2271 calculate D2E/DX2 analytically ! ! A66 A(31,30,35) 118.8524 calculate D2E/DX2 analytically ! ! A67 A(30,31,32) 120.3996 calculate D2E/DX2 analytically ! ! A68 A(30,31,40) 119.7782 calculate D2E/DX2 analytically ! ! A69 A(32,31,40) 119.809 calculate D2E/DX2 analytically ! ! A70 A(31,32,33) 120.4145 calculate D2E/DX2 analytically ! ! A71 A(31,32,39) 119.5459 calculate D2E/DX2 analytically ! ! A72 A(33,32,39) 120.0395 calculate D2E/DX2 analytically ! ! A73 A(32,33,34) 119.473 calculate D2E/DX2 analytically ! ! A74 A(32,33,38) 120.3087 calculate D2E/DX2 analytically ! ! A75 A(34,33,38) 120.2175 calculate D2E/DX2 analytically ! ! A76 A(33,34,35) 120.0841 calculate D2E/DX2 analytically ! ! A77 A(33,34,37) 120.1283 calculate D2E/DX2 analytically ! ! A78 A(35,34,37) 119.7868 calculate D2E/DX2 analytically ! ! A79 A(30,35,34) 120.7724 calculate D2E/DX2 analytically ! ! A80 A(30,35,36) 119.6264 calculate D2E/DX2 analytically ! ! A81 A(34,35,36) 119.6012 calculate D2E/DX2 analytically ! ! A82 A(28,43,44) 119.1849 calculate D2E/DX2 analytically ! ! A83 A(28,43,55) 121.7074 calculate D2E/DX2 analytically ! ! A84 A(44,43,55) 119.104 calculate D2E/DX2 analytically ! ! A85 A(43,44,45) 122.2778 calculate D2E/DX2 analytically ! ! A86 A(43,44,49) 118.1359 calculate D2E/DX2 analytically ! ! A87 A(45,44,49) 119.3767 calculate D2E/DX2 analytically ! ! A88 A(44,45,46) 120.1962 calculate D2E/DX2 analytically ! ! A89 A(44,45,54) 120.1531 calculate D2E/DX2 analytically ! ! A90 A(46,45,54) 119.6453 calculate D2E/DX2 analytically ! ! A91 A(45,46,47) 120.1867 calculate D2E/DX2 analytically ! ! A92 A(45,46,53) 119.664 calculate D2E/DX2 analytically ! ! A93 A(47,46,53) 120.1493 calculate D2E/DX2 analytically ! ! A94 A(46,47,48) 119.8157 calculate D2E/DX2 analytically ! ! A95 A(46,47,52) 120.0891 calculate D2E/DX2 analytically ! ! A96 A(48,47,52) 120.0947 calculate D2E/DX2 analytically ! ! A97 A(47,48,49) 120.0876 calculate D2E/DX2 analytically ! ! A98 A(47,48,51) 120.123 calculate D2E/DX2 analytically ! ! A99 A(49,48,51) 119.7881 calculate D2E/DX2 analytically ! ! A100 A(44,49,48) 120.3187 calculate D2E/DX2 analytically ! ! A101 A(44,49,50) 119.4799 calculate D2E/DX2 analytically ! ! A102 A(48,49,50) 120.2012 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.3818 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0769 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.9092 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -57.9834 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 61.3215 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -178.6924 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 58.3579 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 177.6627 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -62.3512 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 179.2677 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -60.1285 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 59.8919 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 57.9226 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 178.5264 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -61.4531 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -58.6048 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 61.999 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -177.9806 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 179.478 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -61.0577 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 58.4953 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) -58.492 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 60.9723 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -179.4747 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) 60.6521 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) -179.8836 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -60.3307 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 61.5359 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,58) -123.0601 calculate D2E/DX2 analytically ! ! D30 D(6,1,14,15) -61.0551 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,58) 114.3489 calculate D2E/DX2 analytically ! ! D32 D(10,1,14,15) -179.8738 calculate D2E/DX2 analytically ! ! D33 D(10,1,14,58) -4.4698 calculate D2E/DX2 analytically ! ! D34 D(1,14,15,16) -175.4972 calculate D2E/DX2 analytically ! ! D35 D(1,14,15,57) -1.7915 calculate D2E/DX2 analytically ! ! D36 D(58,14,15,16) 9.0984 calculate D2E/DX2 analytically ! ! D37 D(58,14,15,57) -177.1959 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) -6.3046 calculate D2E/DX2 analytically ! ! D39 D(14,15,16,28) -139.8647 calculate D2E/DX2 analytically ! ! D40 D(14,15,16,56) 109.1155 calculate D2E/DX2 analytically ! ! D41 D(57,15,16,17) 179.6173 calculate D2E/DX2 analytically ! ! D42 D(57,15,16,28) 46.0573 calculate D2E/DX2 analytically ! ! D43 D(57,15,16,56) -64.9626 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,18) 97.2003 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,22) -82.8239 calculate D2E/DX2 analytically ! ! D46 D(28,16,17,18) -130.5349 calculate D2E/DX2 analytically ! ! D47 D(28,16,17,22) 49.4409 calculate D2E/DX2 analytically ! ! D48 D(56,16,17,18) -15.7172 calculate D2E/DX2 analytically ! ! D49 D(56,16,17,22) 164.2586 calculate D2E/DX2 analytically ! ! D50 D(15,16,28,29) -145.7359 calculate D2E/DX2 analytically ! ! D51 D(15,16,28,43) 46.7302 calculate D2E/DX2 analytically ! ! D52 D(17,16,28,29) 79.1002 calculate D2E/DX2 analytically ! ! D53 D(17,16,28,43) -88.4337 calculate D2E/DX2 analytically ! ! D54 D(56,16,28,29) -36.6221 calculate D2E/DX2 analytically ! ! D55 D(56,16,28,43) 155.8441 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -179.642 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,27) 0.5665 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) 0.3811 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,27) -179.4104 calculate D2E/DX2 analytically ! ! D60 D(16,17,22,21) 179.9044 calculate D2E/DX2 analytically ! ! D61 D(16,17,22,23) 0.4172 calculate D2E/DX2 analytically ! ! D62 D(18,17,22,21) -0.1197 calculate D2E/DX2 analytically ! ! D63 D(18,17,22,23) -179.607 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,20) -0.3484 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,26) -179.878 calculate D2E/DX2 analytically ! ! D66 D(27,18,19,20) 179.4432 calculate D2E/DX2 analytically ! ! D67 D(27,18,19,26) -0.0863 calculate D2E/DX2 analytically ! ! D68 D(18,19,20,21) 0.0483 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,25) -179.733 calculate D2E/DX2 analytically ! ! D70 D(26,19,20,21) 179.5756 calculate D2E/DX2 analytically ! ! D71 D(26,19,20,25) -0.2057 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,22) 0.2107 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,24) -179.9152 calculate D2E/DX2 analytically ! ! D74 D(25,20,21,22) 179.992 calculate D2E/DX2 analytically ! ! D75 D(25,20,21,24) -0.1338 calculate D2E/DX2 analytically ! ! D76 D(20,21,22,17) -0.1742 calculate D2E/DX2 analytically ! ! D77 D(20,21,22,23) 179.3122 calculate D2E/DX2 analytically ! ! D78 D(24,21,22,17) 179.9511 calculate D2E/DX2 analytically ! ! D79 D(24,21,22,23) -0.5625 calculate D2E/DX2 analytically ! ! D80 D(16,28,29,30) 73.639 calculate D2E/DX2 analytically ! ! D81 D(16,28,29,41) -163.0339 calculate D2E/DX2 analytically ! ! D82 D(16,28,29,42) -48.7356 calculate D2E/DX2 analytically ! ! D83 D(43,28,29,30) -119.3462 calculate D2E/DX2 analytically ! ! D84 D(43,28,29,41) 3.9808 calculate D2E/DX2 analytically ! ! D85 D(43,28,29,42) 118.2792 calculate D2E/DX2 analytically ! ! D86 D(16,28,43,44) -175.5502 calculate D2E/DX2 analytically ! ! D87 D(16,28,43,55) 3.7467 calculate D2E/DX2 analytically ! ! D88 D(29,28,43,44) 18.0431 calculate D2E/DX2 analytically ! ! D89 D(29,28,43,55) -162.6601 calculate D2E/DX2 analytically ! ! D90 D(28,29,30,31) 16.0354 calculate D2E/DX2 analytically ! ! D91 D(28,29,30,35) -165.4106 calculate D2E/DX2 analytically ! ! D92 D(41,29,30,31) -106.5907 calculate D2E/DX2 analytically ! ! D93 D(41,29,30,35) 71.9632 calculate D2E/DX2 analytically ! ! D94 D(42,29,30,31) 137.8939 calculate D2E/DX2 analytically ! ! D95 D(42,29,30,35) -43.5522 calculate D2E/DX2 analytically ! ! D96 D(29,30,31,32) 178.1815 calculate D2E/DX2 analytically ! ! D97 D(29,30,31,40) -3.1411 calculate D2E/DX2 analytically ! ! D98 D(35,30,31,32) -0.3638 calculate D2E/DX2 analytically ! ! D99 D(35,30,31,40) 178.3136 calculate D2E/DX2 analytically ! ! D100 D(29,30,35,34) -177.8948 calculate D2E/DX2 analytically ! ! D101 D(29,30,35,36) 2.0134 calculate D2E/DX2 analytically ! ! D102 D(31,30,35,34) 0.7191 calculate D2E/DX2 analytically ! ! D103 D(31,30,35,36) -179.3727 calculate D2E/DX2 analytically ! ! D104 D(30,31,32,33) -0.1905 calculate D2E/DX2 analytically ! ! D105 D(30,31,32,39) 179.7176 calculate D2E/DX2 analytically ! ! D106 D(40,31,32,33) -178.8675 calculate D2E/DX2 analytically ! ! D107 D(40,31,32,39) 1.0406 calculate D2E/DX2 analytically ! ! D108 D(31,32,33,34) 0.3966 calculate D2E/DX2 analytically ! ! D109 D(31,32,33,38) -179.9289 calculate D2E/DX2 analytically ! ! D110 D(39,32,33,34) -179.511 calculate D2E/DX2 analytically ! ! D111 D(39,32,33,38) 0.1635 calculate D2E/DX2 analytically ! ! D112 D(32,33,34,35) -0.0441 calculate D2E/DX2 analytically ! ! D113 D(32,33,34,37) 179.6379 calculate D2E/DX2 analytically ! ! D114 D(38,33,34,35) -179.7188 calculate D2E/DX2 analytically ! ! D115 D(38,33,34,37) -0.0369 calculate D2E/DX2 analytically ! ! D116 D(33,34,35,30) -0.5193 calculate D2E/DX2 analytically ! ! D117 D(33,34,35,36) 179.5724 calculate D2E/DX2 analytically ! ! D118 D(37,34,35,30) 179.7976 calculate D2E/DX2 analytically ! ! D119 D(37,34,35,36) -0.1106 calculate D2E/DX2 analytically ! ! D120 D(28,43,44,45) 55.9014 calculate D2E/DX2 analytically ! ! D121 D(28,43,44,49) -129.3954 calculate D2E/DX2 analytically ! ! D122 D(55,43,44,45) -123.414 calculate D2E/DX2 analytically ! ! D123 D(55,43,44,49) 51.2892 calculate D2E/DX2 analytically ! ! D124 D(43,44,45,46) 174.8079 calculate D2E/DX2 analytically ! ! D125 D(43,44,45,54) -4.3529 calculate D2E/DX2 analytically ! ! D126 D(49,44,45,46) 0.1682 calculate D2E/DX2 analytically ! ! D127 D(49,44,45,54) -178.9926 calculate D2E/DX2 analytically ! ! D128 D(43,44,49,48) -176.1438 calculate D2E/DX2 analytically ! ! D129 D(43,44,49,50) 3.9813 calculate D2E/DX2 analytically ! ! D130 D(45,44,49,48) -1.2824 calculate D2E/DX2 analytically ! ! D131 D(45,44,49,50) 178.8426 calculate D2E/DX2 analytically ! ! D132 D(44,45,46,47) 0.8535 calculate D2E/DX2 analytically ! ! D133 D(44,45,46,53) -179.1512 calculate D2E/DX2 analytically ! ! D134 D(54,45,46,47) -179.9815 calculate D2E/DX2 analytically ! ! D135 D(54,45,46,53) 0.0138 calculate D2E/DX2 analytically ! ! D136 D(45,46,47,48) -0.7649 calculate D2E/DX2 analytically ! ! D137 D(45,46,47,52) 179.5045 calculate D2E/DX2 analytically ! ! D138 D(53,46,47,48) 179.2398 calculate D2E/DX2 analytically ! ! D139 D(53,46,47,52) -0.4907 calculate D2E/DX2 analytically ! ! D140 D(46,47,48,49) -0.3483 calculate D2E/DX2 analytically ! ! D141 D(46,47,48,51) -179.9229 calculate D2E/DX2 analytically ! ! D142 D(52,47,48,49) 179.3822 calculate D2E/DX2 analytically ! ! D143 D(52,47,48,51) -0.1923 calculate D2E/DX2 analytically ! ! D144 D(47,48,49,44) 1.3769 calculate D2E/DX2 analytically ! ! D145 D(47,48,49,50) -178.749 calculate D2E/DX2 analytically ! ! D146 D(51,48,49,44) -179.0471 calculate D2E/DX2 analytically ! ! D147 D(51,48,49,50) 0.8269 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 6 0 3.734616 -0.435616 -2.015868 2 6 0 3.822107 0.756343 -2.980830 3 1 0 4.142566 1.656009 -2.450714 4 1 0 4.552187 0.542787 -3.764514 5 1 0 2.858389 0.951674 -3.448828 6 6 0 3.299122 -1.708476 -2.757616 7 1 0 3.250797 -2.555838 -2.070427 8 1 0 2.320163 -1.576334 -3.216212 9 1 0 4.022186 -1.944236 -3.541598 10 6 0 5.097565 -0.663096 -1.350480 11 1 0 5.058533 -1.502010 -0.650934 12 1 0 5.847188 -0.891151 -2.109152 13 1 0 5.423781 0.227853 -0.808141 14 7 0 2.785465 -0.131065 -0.915204 15 6 0 1.473490 0.134273 -1.033436 16 6 0 0.739827 0.526885 0.283175 17 6 0 1.532609 0.428507 1.579374 18 6 0 2.128195 1.584679 2.092214 19 6 0 2.869392 1.546869 3.269505 20 6 0 3.020065 0.347509 3.957763 21 6 0 2.426303 -0.809530 3.460010 22 6 0 1.689888 -0.772253 2.280119 23 1 0 1.242214 -1.678729 1.896350 24 1 0 2.537873 -1.747459 3.991046 25 1 0 3.592608 0.314392 4.876926 26 1 0 3.320867 2.455101 3.650441 27 1 0 2.008345 2.526011 1.566947 28 7 0 -0.596047 -0.089959 0.349828 29 6 0 -1.620980 0.720622 1.011302 30 6 0 -2.135298 1.912355 0.221403 31 6 0 -1.932064 2.056512 -1.150179 32 6 0 -2.459906 3.153506 -1.830288 33 6 0 -3.198584 4.114752 -1.149656 34 6 0 -3.401763 3.978854 0.222473 35 6 0 -2.869263 2.889141 0.901013 36 1 0 -3.026368 2.794748 1.970562 37 1 0 -3.970882 4.724882 0.764588 38 1 0 -3.608888 4.965809 -1.680001 39 1 0 -2.289553 3.254217 -2.895887 40 1 0 -1.342330 1.322793 -1.686879 41 1 0 -2.453902 0.069435 1.270033 42 1 0 -1.208822 1.075776 1.961178 43 6 0 -0.751791 -1.411860 0.053884 44 6 0 -2.136065 -1.999841 0.029250 45 6 0 -3.153019 -1.479397 -0.773406 46 6 0 -4.385829 -2.120894 -0.844848 47 6 0 -4.618074 -3.275030 -0.102905 48 6 0 -3.607041 -3.796972 0.700669 49 6 0 -2.367581 -3.170863 0.755579 50 1 0 -1.573798 -3.586396 1.363962 51 1 0 -3.782019 -4.695903 1.279385 52 1 0 -5.581110 -3.768661 -0.153536 53 1 0 -5.164191 -1.717230 -1.481057 54 1 0 -2.981954 -0.581980 -1.354090 55 8 0 0.211097 -2.134910 -0.206522 56 1 0 0.546898 1.590985 0.122185 57 8 0 0.864926 0.193873 -2.098109 58 1 0 3.149581 -0.192947 0.023718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1738885 0.1149027 0.1052413 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2906.1636256867 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 58. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.10D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.65D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269265/Gau-99228.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 46594443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2887 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3072 482. Error on total polarization charges = 0.02347 SCF Done: E(RB3LYP) = -1268.00139580 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 972 NBasis= 978 NAE= 107 NBE= 107 NFC= 0 NFV= 0 NROrb= 972 NOA= 107 NOB= 107 NVA= 865 NVB= 865 **** Warning!!: The largest alpha MO coefficient is 0.10627847D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 59 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 9.26D-14 1.00D-09 XBig12= 3.50D+02 4.67D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 9.26D-14 1.00D-09 XBig12= 6.40D+01 1.13D+00. 174 vectors produced by pass 2 Test12= 9.26D-14 1.00D-09 XBig12= 5.45D-01 5.45D-02. 174 vectors produced by pass 3 Test12= 9.26D-14 1.00D-09 XBig12= 2.29D-03 2.59D-03. 174 vectors produced by pass 4 Test12= 9.26D-14 1.00D-09 XBig12= 6.11D-06 1.61D-04. 161 vectors produced by pass 5 Test12= 9.26D-14 1.00D-09 XBig12= 1.11D-08 6.20D-06. 46 vectors produced by pass 6 Test12= 9.26D-14 1.00D-09 XBig12= 1.65D-11 2.15D-07. 3 vectors produced by pass 7 Test12= 9.26D-14 1.00D-09 XBig12= 2.22D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1080 with 177 vectors. Isotropic polarizability for W= 0.000000 440.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.10358 -19.09407 -14.36173 -14.34025 -10.28785 Alpha occ. eigenvalues -- -10.28294 -10.23540 -10.22623 -10.22118 -10.19745 Alpha occ. eigenvalues -- -10.19580 -10.19148 -10.18752 -10.18676 -10.18471 Alpha occ. eigenvalues -- -10.18446 -10.18397 -10.18369 -10.18272 -10.18237 Alpha occ. eigenvalues -- -10.18186 -10.18136 -10.17963 -10.17882 -10.17866 Alpha occ. eigenvalues -- -10.17719 -10.17548 -10.16423 -10.15671 -10.15606 Alpha occ. eigenvalues -- -1.05917 -1.04286 -0.95643 -0.93577 -0.87481 Alpha occ. eigenvalues -- -0.87129 -0.86631 -0.81223 -0.78866 -0.78096 Alpha occ. eigenvalues -- -0.76753 -0.76136 -0.75854 -0.75432 -0.72106 Alpha occ. eigenvalues -- -0.70246 -0.69765 -0.69147 -0.64383 -0.62488 Alpha occ. eigenvalues -- -0.62135 -0.61738 -0.61531 -0.60417 -0.60056 Alpha occ. eigenvalues -- -0.56746 -0.56274 -0.54411 -0.53825 -0.52360 Alpha occ. eigenvalues -- -0.50711 -0.50332 -0.48615 -0.48066 -0.47399 Alpha occ. eigenvalues -- -0.47046 -0.46663 -0.45780 -0.45565 -0.45370 Alpha occ. eigenvalues -- -0.44881 -0.44699 -0.43561 -0.43450 -0.43173 Alpha occ. eigenvalues -- -0.43087 -0.42863 -0.42602 -0.41995 -0.41759 Alpha occ. eigenvalues -- -0.40658 -0.39945 -0.39098 -0.38238 -0.38085 Alpha occ. eigenvalues -- -0.37436 -0.37323 -0.37016 -0.36895 -0.36809 Alpha occ. eigenvalues -- -0.36326 -0.35672 -0.35638 -0.35203 -0.35009 Alpha occ. eigenvalues -- -0.34383 -0.34147 -0.28867 -0.28422 -0.27268 Alpha occ. eigenvalues -- -0.27040 -0.26718 -0.26437 -0.26291 -0.25950 Alpha occ. eigenvalues -- -0.25538 -0.25206 Alpha virt. eigenvalues -- -0.04447 -0.03218 -0.02682 -0.02544 -0.02281 Alpha virt. eigenvalues -- -0.01940 -0.00448 0.00407 0.00590 0.00949 Alpha virt. eigenvalues -- 0.01276 0.01343 0.02254 0.02380 0.02679 Alpha virt. eigenvalues -- 0.03080 0.03326 0.03345 0.03907 0.04095 Alpha virt. eigenvalues -- 0.04235 0.04630 0.04783 0.05021 0.05268 Alpha virt. eigenvalues -- 0.05731 0.05898 0.06066 0.06322 0.06628 Alpha virt. eigenvalues -- 0.07001 0.07275 0.07410 0.07868 0.08253 Alpha virt. eigenvalues -- 0.08616 0.09069 0.09437 0.09498 0.09742 Alpha virt. eigenvalues -- 0.09962 0.10481 0.10610 0.10773 0.10970 Alpha virt. eigenvalues -- 0.11300 0.11482 0.11578 0.11732 0.12026 Alpha virt. eigenvalues -- 0.12346 0.12649 0.12927 0.13095 0.13448 Alpha virt. eigenvalues -- 0.13604 0.13757 0.13884 0.14213 0.14266 Alpha virt. eigenvalues -- 0.14513 0.14721 0.15189 0.15258 0.15615 Alpha virt. eigenvalues -- 0.15917 0.15944 0.16195 0.16305 0.16628 Alpha virt. eigenvalues -- 0.16799 0.16942 0.17499 0.17801 0.17934 Alpha virt. eigenvalues -- 0.18119 0.18312 0.18540 0.18802 0.18904 Alpha virt. eigenvalues -- 0.19067 0.19301 0.19438 0.19643 0.19899 Alpha virt. eigenvalues -- 0.20041 0.20255 0.20479 0.20586 0.20755 Alpha virt. eigenvalues -- 0.21054 0.21138 0.21189 0.21503 0.21722 Alpha virt. eigenvalues -- 0.21894 0.22085 0.22295 0.22423 0.22718 Alpha virt. eigenvalues -- 0.22949 0.22966 0.23211 0.23233 0.23542 Alpha virt. eigenvalues -- 0.23770 0.24022 0.24216 0.24315 0.24485 Alpha virt. eigenvalues -- 0.24899 0.24982 0.25122 0.25476 0.25585 Alpha virt. eigenvalues -- 0.25818 0.25884 0.26261 0.26432 0.26831 Alpha virt. eigenvalues -- 0.26930 0.26994 0.27444 0.27611 0.27829 Alpha virt. eigenvalues -- 0.28232 0.28333 0.28359 0.28780 0.28850 Alpha virt. eigenvalues -- 0.29009 0.29447 0.29857 0.30150 0.30365 Alpha virt. eigenvalues -- 0.30595 0.30947 0.31066 0.31338 0.31685 Alpha virt. eigenvalues -- 0.32087 0.32245 0.32449 0.32592 0.32915 Alpha virt. eigenvalues -- 0.33184 0.33536 0.34108 0.34189 0.34427 Alpha virt. eigenvalues -- 0.34532 0.35339 0.35474 0.35850 0.35963 Alpha virt. eigenvalues -- 0.36791 0.37257 0.37755 0.38147 0.38580 Alpha virt. eigenvalues -- 0.39054 0.39385 0.39748 0.40474 0.40727 Alpha virt. eigenvalues -- 0.41142 0.41272 0.42083 0.42621 0.43055 Alpha virt. eigenvalues -- 0.43497 0.43849 0.44157 0.44607 0.44825 Alpha virt. eigenvalues -- 0.45162 0.45929 0.46394 0.46888 0.48268 Alpha virt. eigenvalues -- 0.48465 0.48890 0.49829 0.50019 0.50188 Alpha virt. eigenvalues -- 0.50373 0.50589 0.50800 0.51155 0.51352 Alpha virt. eigenvalues -- 0.51589 0.51826 0.51988 0.52246 0.52749 Alpha virt. eigenvalues -- 0.53082 0.53201 0.53482 0.53660 0.54136 Alpha virt. eigenvalues -- 0.54621 0.54887 0.54994 0.55320 0.55757 Alpha virt. eigenvalues -- 0.56031 0.56507 0.56597 0.57303 0.57736 Alpha virt. eigenvalues -- 0.58150 0.58287 0.58675 0.58888 0.59024 Alpha virt. eigenvalues -- 0.59783 0.60259 0.60473 0.60765 0.61046 Alpha virt. eigenvalues -- 0.61275 0.62029 0.62385 0.62489 0.62946 Alpha virt. eigenvalues -- 0.63345 0.63486 0.63548 0.63902 0.64361 Alpha virt. eigenvalues -- 0.64568 0.64828 0.64910 0.65128 0.65286 Alpha virt. eigenvalues -- 0.65414 0.65556 0.66119 0.66253 0.66508 Alpha virt. eigenvalues -- 0.66704 0.66766 0.67056 0.67366 0.67712 Alpha virt. eigenvalues -- 0.68197 0.68451 0.68789 0.69432 0.69602 Alpha virt. eigenvalues -- 0.70165 0.70280 0.70391 0.70717 0.70984 Alpha virt. eigenvalues -- 0.71236 0.71494 0.71825 0.72080 0.72584 Alpha virt. eigenvalues -- 0.73089 0.73337 0.73706 0.74094 0.74553 Alpha virt. eigenvalues -- 0.74857 0.75337 0.75505 0.75695 0.76607 Alpha virt. eigenvalues -- 0.76765 0.77215 0.77531 0.77894 0.78176 Alpha virt. eigenvalues -- 0.78312 0.78610 0.78648 0.79082 0.79420 Alpha virt. eigenvalues -- 0.79940 0.80165 0.80369 0.80582 0.80633 Alpha virt. eigenvalues -- 0.80860 0.81157 0.81502 0.81813 0.81939 Alpha virt. eigenvalues -- 0.82150 0.82485 0.82804 0.83310 0.83488 Alpha virt. eigenvalues -- 0.83763 0.84048 0.84664 0.84806 0.85083 Alpha virt. eigenvalues -- 0.85713 0.86183 0.86636 0.86985 0.87111 Alpha virt. eigenvalues -- 0.87687 0.87999 0.88761 0.89197 0.90300 Alpha virt. eigenvalues -- 0.90701 0.91113 0.91286 0.91877 0.91989 Alpha virt. eigenvalues -- 0.92775 0.93538 0.94436 0.94743 0.95429 Alpha virt. eigenvalues -- 0.96014 0.96458 0.97335 0.97986 0.98405 Alpha virt. eigenvalues -- 0.99189 1.00162 1.00802 1.01012 1.02181 Alpha virt. eigenvalues -- 1.02717 1.03649 1.03873 1.03897 1.04505 Alpha virt. eigenvalues -- 1.05926 1.06320 1.07043 1.07493 1.08106 Alpha virt. eigenvalues -- 1.08323 1.09309 1.09922 1.10633 1.10852 Alpha virt. eigenvalues -- 1.11710 1.12452 1.12994 1.13399 1.14371 Alpha virt. eigenvalues -- 1.14721 1.14887 1.15691 1.16536 1.16706 Alpha virt. eigenvalues -- 1.17492 1.17752 1.18040 1.18555 1.18982 Alpha virt. eigenvalues -- 1.19825 1.20350 1.20436 1.21085 1.21279 Alpha virt. eigenvalues -- 1.21695 1.22258 1.22325 1.22999 1.23621 Alpha virt. eigenvalues -- 1.24500 1.24882 1.25079 1.25730 1.26455 Alpha virt. eigenvalues -- 1.26658 1.26977 1.27600 1.27921 1.28605 Alpha virt. eigenvalues -- 1.29134 1.29259 1.30113 1.30332 1.30924 Alpha virt. eigenvalues -- 1.31627 1.31850 1.32772 1.32888 1.33364 Alpha virt. eigenvalues -- 1.33759 1.33910 1.34425 1.34726 1.35335 Alpha virt. eigenvalues -- 1.35524 1.35762 1.36036 1.36416 1.36897 Alpha virt. eigenvalues -- 1.37247 1.37915 1.38092 1.38394 1.38549 Alpha virt. eigenvalues -- 1.39077 1.39382 1.39700 1.40668 1.41664 Alpha virt. eigenvalues -- 1.42070 1.42437 1.43874 1.44465 1.45038 Alpha virt. eigenvalues -- 1.45593 1.46921 1.47142 1.47893 1.48515 Alpha virt. eigenvalues -- 1.48758 1.49053 1.49205 1.49762 1.50880 Alpha virt. eigenvalues -- 1.51024 1.51524 1.52371 1.53085 1.53975 Alpha virt. eigenvalues -- 1.54564 1.54912 1.55584 1.55848 1.56169 Alpha virt. eigenvalues -- 1.56796 1.57175 1.57357 1.57970 1.58373 Alpha virt. eigenvalues -- 1.59195 1.59667 1.59730 1.60865 1.61496 Alpha virt. eigenvalues -- 1.62541 1.63405 1.64396 1.65566 1.66366 Alpha virt. eigenvalues -- 1.67248 1.67552 1.68135 1.68491 1.69196 Alpha virt. eigenvalues -- 1.70194 1.71079 1.72837 1.73659 1.74236 Alpha virt. eigenvalues -- 1.74998 1.76582 1.77649 1.78173 1.79218 Alpha virt. eigenvalues -- 1.79931 1.80390 1.80560 1.81616 1.82445 Alpha virt. eigenvalues -- 1.82774 1.83432 1.84523 1.85019 1.86061 Alpha virt. eigenvalues -- 1.86794 1.89397 1.89682 1.91272 1.91723 Alpha virt. eigenvalues -- 1.92502 1.92789 1.93228 1.94229 1.94378 Alpha virt. eigenvalues -- 1.95231 1.96318 1.97444 1.97928 1.98166 Alpha virt. eigenvalues -- 1.99577 2.00711 2.01558 2.01965 2.02375 Alpha virt. eigenvalues -- 2.02793 2.04866 2.05236 2.05804 2.08596 Alpha virt. eigenvalues -- 2.09529 2.12534 2.13212 2.15059 2.15987 Alpha virt. eigenvalues -- 2.16830 2.17959 2.18498 2.20726 2.21929 Alpha virt. eigenvalues -- 2.23075 2.23883 2.24769 2.25123 2.26203 Alpha virt. eigenvalues -- 2.27339 2.27951 2.29084 2.29776 2.30233 Alpha virt. eigenvalues -- 2.31815 2.33244 2.33308 2.34011 2.34737 Alpha virt. eigenvalues -- 2.34863 2.35293 2.36430 2.37140 2.37452 Alpha virt. eigenvalues -- 2.38319 2.39314 2.40517 2.41391 2.42150 Alpha virt. eigenvalues -- 2.43062 2.43617 2.45266 2.46328 2.46698 Alpha virt. eigenvalues -- 2.47353 2.48761 2.51062 2.51732 2.52650 Alpha virt. eigenvalues -- 2.54987 2.57520 2.58805 2.61054 2.62020 Alpha virt. eigenvalues -- 2.63363 2.65406 2.65944 2.66683 2.66908 Alpha virt. eigenvalues -- 2.67046 2.67168 2.67723 2.69125 2.69873 Alpha virt. eigenvalues -- 2.70125 2.70981 2.71100 2.72072 2.73317 Alpha virt. eigenvalues -- 2.74388 2.74750 2.75014 2.75815 2.75898 Alpha virt. eigenvalues -- 2.76229 2.76802 2.76987 2.77309 2.78808 Alpha virt. eigenvalues -- 2.78951 2.80045 2.80720 2.81536 2.83014 Alpha virt. eigenvalues -- 2.83872 2.84112 2.84392 2.84793 2.84997 Alpha virt. eigenvalues -- 2.85487 2.85880 2.87528 2.88063 2.89401 Alpha virt. eigenvalues -- 2.90538 2.92237 2.93049 2.94302 2.94599 Alpha virt. eigenvalues -- 2.96206 2.96454 2.96813 2.97430 2.97779 Alpha virt. eigenvalues -- 2.98320 2.98635 2.99398 3.00246 3.01295 Alpha virt. eigenvalues -- 3.02240 3.03422 3.05470 3.07347 3.07846 Alpha virt. eigenvalues -- 3.09095 3.10392 3.11193 3.11290 3.11811 Alpha virt. eigenvalues -- 3.12804 3.13292 3.13462 3.14250 3.15635 Alpha virt. eigenvalues -- 3.16268 3.16897 3.17536 3.18855 3.19132 Alpha virt. eigenvalues -- 3.20063 3.21009 3.21552 3.21798 3.22738 Alpha virt. eigenvalues -- 3.23300 3.23377 3.24129 3.24600 3.24956 Alpha virt. eigenvalues -- 3.26091 3.27102 3.27423 3.28843 3.29405 Alpha virt. eigenvalues -- 3.29836 3.30018 3.30495 3.31468 3.31760 Alpha virt. eigenvalues -- 3.31833 3.32188 3.33075 3.33497 3.33999 Alpha virt. eigenvalues -- 3.34428 3.35196 3.35404 3.36242 3.36999 Alpha virt. eigenvalues -- 3.37153 3.37736 3.39103 3.40491 3.41472 Alpha virt. eigenvalues -- 3.42010 3.42373 3.43103 3.43872 3.44275 Alpha virt. eigenvalues -- 3.45178 3.46014 3.46314 3.46625 3.47708 Alpha virt. eigenvalues -- 3.48025 3.48798 3.49719 3.50057 3.51053 Alpha virt. eigenvalues -- 3.51918 3.52465 3.53115 3.54372 3.54434 Alpha virt. eigenvalues -- 3.54525 3.55632 3.56282 3.56608 3.57314 Alpha virt. eigenvalues -- 3.57915 3.58104 3.58236 3.58750 3.59104 Alpha virt. eigenvalues -- 3.59719 3.59827 3.60003 3.60231 3.61289 Alpha virt. eigenvalues -- 3.61657 3.62160 3.62514 3.63009 3.63211 Alpha virt. eigenvalues -- 3.64168 3.64635 3.65151 3.65508 3.65936 Alpha virt. eigenvalues -- 3.66208 3.67010 3.67717 3.68077 3.68748 Alpha virt. eigenvalues -- 3.69375 3.70480 3.70586 3.71319 3.71486 Alpha virt. eigenvalues -- 3.72719 3.73394 3.74351 3.74477 3.75159 Alpha virt. eigenvalues -- 3.75616 3.76303 3.76612 3.76932 3.77275 Alpha virt. eigenvalues -- 3.77704 3.77971 3.79071 3.79892 3.80439 Alpha virt. eigenvalues -- 3.80923 3.81668 3.83249 3.83618 3.85631 Alpha virt. eigenvalues -- 3.85705 3.86361 3.86996 3.87385 3.88545 Alpha virt. eigenvalues -- 3.89098 3.89420 3.90348 3.91226 3.91992 Alpha virt. eigenvalues -- 3.92860 3.93393 3.93459 3.94159 3.94583 Alpha virt. eigenvalues -- 3.95547 3.95853 3.96320 3.96974 3.97404 Alpha virt. eigenvalues -- 3.98457 3.98794 3.99323 4.00212 4.00997 Alpha virt. eigenvalues -- 4.02819 4.05315 4.05626 4.08724 4.09546 Alpha virt. eigenvalues -- 4.09700 4.11400 4.11709 4.13781 4.15120 Alpha virt. eigenvalues -- 4.15486 4.18488 4.22752 4.23051 4.23436 Alpha virt. eigenvalues -- 4.24138 4.25115 4.25770 4.29290 4.29832 Alpha virt. eigenvalues -- 4.30895 4.33330 4.34307 4.38585 4.41045 Alpha virt. eigenvalues -- 4.50343 4.52803 4.53199 4.53735 4.54142 Alpha virt. eigenvalues -- 4.55297 4.57486 4.60231 4.64591 4.66208 Alpha virt. eigenvalues -- 4.67020 4.82926 4.83723 4.84570 4.85563 Alpha virt. eigenvalues -- 4.86960 4.89186 5.02671 5.06961 5.12035 Alpha virt. eigenvalues -- 5.15224 5.16663 5.18536 5.19357 5.22181 Alpha virt. eigenvalues -- 5.26821 5.27666 5.28718 5.29310 5.30651 Alpha virt. eigenvalues -- 5.32284 5.36533 5.51336 5.51720 5.56163 Alpha virt. eigenvalues -- 5.64223 5.74827 5.91232 6.12502 6.18851 Alpha virt. eigenvalues -- 6.90287 6.92703 6.95801 6.97164 7.08709 Alpha virt. eigenvalues -- 7.12433 7.31852 7.33155 7.34459 7.35504 Alpha virt. eigenvalues -- 23.68386 23.70797 23.73176 23.82637 23.93242 Alpha virt. eigenvalues -- 23.97384 23.98517 24.00218 24.00633 24.00780 Alpha virt. eigenvalues -- 24.04904 24.05367 24.06025 24.06317 24.06775 Alpha virt. eigenvalues -- 24.08492 24.10914 24.11659 24.12000 24.12071 Alpha virt. eigenvalues -- 24.12587 24.12645 24.17127 24.22941 24.25938 Alpha virt. eigenvalues -- 24.29572 35.66255 35.72210 50.10206 50.11547 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.301736 2 C -0.438254 3 H 0.125994 4 H 0.131866 5 H 0.143311 6 C -0.438183 7 H 0.128474 8 H 0.145818 9 H 0.131436 10 C -0.534979 11 H 0.140001 12 H 0.140821 13 H 0.139677 14 N -0.196830 15 C 0.231131 16 C -0.077053 17 C 0.394350 18 C -0.215183 19 C -0.221847 20 C -0.086104 21 C -0.295930 22 C -0.311030 23 H 0.144562 24 H 0.107419 25 H 0.108170 26 H 0.108256 27 H 0.112075 28 N 0.449260 29 C -0.518442 30 C 0.644934 31 C -0.319328 32 C -0.307812 33 C -0.093083 34 C -0.119557 35 C -0.167410 36 H 0.105504 37 H 0.105374 38 H 0.104902 39 H 0.105206 40 H 0.162237 41 H 0.201391 42 H 0.166133 43 C -0.233139 44 C 0.565209 45 C -0.262744 46 C -0.176359 47 C -0.080993 48 C -0.184867 49 C -0.095727 50 H 0.119988 51 H 0.109400 52 H 0.110042 53 H 0.108965 54 H 0.131443 55 O -0.462933 56 H 0.133580 57 O -0.517179 58 H 0.296302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301736 2 C -0.037084 6 C -0.032455 10 C -0.114481 14 N 0.099472 15 C 0.231131 16 C 0.056526 17 C 0.394350 18 C -0.103108 19 C -0.113591 20 C 0.022067 21 C -0.188512 22 C -0.166467 28 N 0.449260 29 C -0.150917 30 C 0.644934 31 C -0.157091 32 C -0.202605 33 C 0.011819 34 C -0.014183 35 C -0.061906 43 C -0.233139 44 C 0.565209 45 C -0.131301 46 C -0.067394 47 C 0.029049 48 C -0.075467 49 C 0.024261 55 O -0.462933 57 O -0.517179 APT charges: 1 1 C 0.608707 2 C -0.016981 3 H -0.022837 4 H -0.018192 5 H 0.020046 6 C -0.021601 7 H -0.020720 8 H 0.018148 9 H -0.018786 10 C 0.027764 11 H -0.020907 12 H -0.007861 13 H -0.020267 14 N -1.040210 15 C 1.464728 16 C 0.407568 17 C -0.035408 18 C -0.072137 19 C -0.038733 20 C -0.044343 21 C -0.028020 22 C -0.109428 23 H 0.108797 24 H 0.038614 25 H 0.043412 26 H 0.040164 27 H 0.045511 28 N -1.064152 29 C 0.448807 30 C 0.029938 31 C -0.159603 32 C 0.002504 33 C -0.074929 34 C -0.033015 35 C -0.079869 36 H 0.044416 37 H 0.035756 38 H 0.039813 39 H 0.034688 40 H 0.135209 41 H -0.011082 42 H -0.049912 43 C 1.664403 44 C -0.134669 45 C -0.059485 46 C -0.063112 47 C -0.023525 48 C -0.054274 49 C -0.034775 50 H 0.064920 51 H 0.041426 52 H 0.045248 53 H 0.042052 54 H 0.080034 55 O -1.246899 56 H -0.004069 57 O -1.167070 58 H 0.264198 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.608707 2 C -0.037964 6 C -0.042959 10 C -0.021271 14 N -0.776012 15 C 1.464728 16 C 0.403499 17 C -0.035408 18 C -0.026625 19 C 0.001431 20 C -0.000932 21 C 0.010594 22 C -0.000631 28 N -1.064152 29 C 0.387813 30 C 0.029938 31 C -0.024394 32 C 0.037192 33 C -0.035116 34 C 0.002741 35 C -0.035454 43 C 1.664403 44 C -0.134669 45 C 0.020549 46 C -0.021060 47 C 0.021724 48 C -0.012849 49 C 0.030145 55 O -1.246899 57 O -1.167070 Electronic spatial extent (au): = 12359.4482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6768 Y= 2.5093 Z= 4.9102 Tot= 5.5556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.4436 YY= -172.7717 ZZ= -173.9051 XY= 3.5470 XZ= 2.1030 YZ= -3.9863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.9299 YY= -7.3982 ZZ= -8.5317 XY= 3.5470 XZ= 2.1030 YZ= -3.9863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9699 YYY= 13.7504 ZZZ= 23.4096 XYY= -41.8299 XXY= -26.3833 XXZ= -14.4339 XZZ= 33.9961 YZZ= 4.3833 YYZ= 29.0653 XYZ= 14.2284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8418.2812 YYYY= -4543.7820 ZZZZ= -3570.9666 XXXY= 159.0969 XXXZ= -53.7546 YYYX= -6.4319 YYYZ= -128.9324 ZZZX= 114.7894 ZZZY= -27.9907 XXYY= -1975.3308 XXZZ= -1898.0345 YYZZ= -1327.6035 XXYZ= 53.0654 YYXZ= -8.8187 ZZXY= -51.2607 N-N= 2.906163625687D+03 E-N=-8.762494259145D+03 KE= 1.262549927611D+03 Exact polarizability: 438.613 -3.560 455.280 36.213 -24.534 427.309 Approx polarizability: 477.494 -11.861 518.360 42.699 -33.983 493.817 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.2073 -0.0005 -0.0003 0.0005 4.8334 7.3207 Low frequencies --- 21.3018 22.3282 27.5917 Diagonal vibrational polarizability: 90.6232844 171.5693897 105.5933950 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 21.1936 22.2881 27.5798 Red. masses -- 4.5284 4.6496 4.0865 Frc consts -- 0.0012 0.0014 0.0018 IR Inten -- 0.4281 0.2718 0.3778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.02 -0.01 0.00 -0.01 0.01 -0.10 -0.00 2 6 0.02 -0.09 0.00 -0.04 -0.01 -0.03 0.06 -0.12 -0.02 3 1 0.05 -0.10 -0.01 -0.06 0.01 -0.05 0.09 -0.12 -0.04 4 1 0.02 -0.13 0.01 -0.03 -0.01 -0.03 0.05 -0.16 -0.02 5 1 0.03 -0.07 -0.01 -0.05 -0.05 -0.04 0.07 -0.09 -0.03 6 6 -0.05 -0.08 0.03 0.02 -0.02 0.02 -0.04 -0.09 0.02 7 1 -0.08 -0.07 0.04 0.04 -0.01 0.04 -0.07 -0.08 0.04 8 1 -0.04 -0.05 0.02 0.01 -0.05 0.02 -0.03 -0.07 0.02 9 1 -0.05 -0.11 0.04 0.02 -0.02 0.02 -0.04 -0.14 0.03 10 6 -0.03 -0.11 0.03 -0.01 0.05 -0.00 0.00 -0.14 0.01 11 1 -0.06 -0.10 0.04 0.01 0.07 0.01 -0.03 -0.12 0.03 12 1 -0.03 -0.14 0.04 -0.00 0.05 -0.00 -0.01 -0.18 0.01 13 1 -0.01 -0.11 0.02 -0.03 0.07 -0.02 0.03 -0.14 -0.01 14 7 -0.02 -0.04 0.01 -0.02 0.01 -0.01 0.02 -0.04 -0.01 15 6 -0.01 -0.01 -0.00 -0.02 -0.03 -0.02 0.03 -0.01 -0.02 16 6 -0.02 0.01 -0.01 -0.03 -0.02 -0.03 0.03 0.02 -0.02 17 6 -0.01 0.05 -0.01 -0.04 0.01 -0.02 0.02 0.03 -0.02 18 6 0.10 0.05 -0.12 -0.16 0.05 0.03 -0.13 0.07 0.07 19 6 0.12 0.08 -0.13 -0.19 0.09 0.04 -0.15 0.09 0.08 20 6 0.02 0.13 -0.03 -0.09 0.08 0.01 -0.02 0.07 0.01 21 6 -0.10 0.14 0.09 0.03 0.04 -0.04 0.14 0.02 -0.08 22 6 -0.11 0.10 0.09 0.05 0.01 -0.06 0.16 0.01 -0.09 23 1 -0.20 0.11 0.18 0.14 -0.02 -0.10 0.27 -0.02 -0.16 24 1 -0.18 0.18 0.17 0.11 0.03 -0.07 0.25 0.00 -0.14 25 1 0.03 0.16 -0.03 -0.11 0.10 0.02 -0.03 0.08 0.02 26 1 0.21 0.07 -0.22 -0.28 0.12 0.08 -0.27 0.12 0.15 27 1 0.18 0.01 -0.21 -0.24 0.06 0.05 -0.24 0.09 0.12 28 7 -0.01 -0.00 -0.00 -0.03 -0.03 -0.03 0.03 0.02 -0.01 29 6 -0.01 -0.02 0.02 -0.03 -0.03 -0.02 0.04 0.01 0.02 30 6 -0.01 -0.00 0.05 0.04 0.02 0.01 -0.01 -0.00 0.03 31 6 -0.03 0.03 0.05 -0.04 -0.01 -0.00 0.02 0.05 0.04 32 6 -0.03 0.05 0.08 0.03 0.04 0.02 -0.03 0.03 0.05 33 6 -0.01 0.04 0.11 0.16 0.11 0.07 -0.10 -0.03 0.06 34 6 0.01 0.01 0.11 0.24 0.14 0.08 -0.13 -0.07 0.05 35 6 0.01 -0.01 0.08 0.17 0.09 0.05 -0.08 -0.06 0.04 36 1 0.03 -0.03 0.08 0.24 0.11 0.06 -0.11 -0.10 0.03 37 1 0.03 0.01 0.14 0.35 0.20 0.11 -0.19 -0.12 0.06 38 1 -0.01 0.05 0.14 0.21 0.15 0.09 -0.13 -0.03 0.07 39 1 -0.05 0.07 0.08 -0.03 0.02 0.01 -0.01 0.07 0.06 40 1 -0.05 0.03 0.02 -0.13 -0.06 -0.03 0.06 0.09 0.03 41 1 -0.01 -0.03 -0.00 -0.05 -0.02 -0.08 0.06 -0.00 0.05 42 1 -0.01 -0.05 0.03 -0.05 -0.08 0.01 0.07 0.02 -0.00 43 6 0.01 -0.01 -0.00 -0.01 -0.04 -0.00 0.02 0.02 -0.01 44 6 0.02 -0.02 -0.04 -0.01 -0.05 -0.00 0.02 0.03 -0.02 45 6 0.02 0.00 -0.02 -0.01 -0.07 -0.00 0.02 0.05 -0.01 46 6 0.03 -0.01 -0.07 -0.00 -0.09 -0.00 0.02 0.07 -0.02 47 6 0.04 -0.05 -0.12 0.01 -0.09 -0.01 0.00 0.06 -0.04 48 6 0.04 -0.07 -0.14 0.02 -0.08 -0.01 -0.00 0.03 -0.05 49 6 0.03 -0.06 -0.09 0.01 -0.06 -0.01 0.00 0.02 -0.04 50 1 0.03 -0.07 -0.11 0.02 -0.05 -0.01 -0.00 -0.00 -0.05 51 1 0.05 -0.11 -0.18 0.04 -0.08 -0.01 -0.01 0.02 -0.07 52 1 0.05 -0.07 -0.16 0.02 -0.11 -0.01 -0.00 0.07 -0.05 53 1 0.03 0.00 -0.06 -0.01 -0.10 -0.00 0.02 0.09 -0.01 54 1 0.01 0.03 0.02 -0.03 -0.06 0.00 0.03 0.06 0.01 55 8 0.02 0.00 0.02 -0.00 -0.03 0.01 0.02 0.01 -0.00 56 1 -0.03 0.01 -0.04 -0.04 -0.02 -0.05 0.03 0.01 -0.04 57 8 -0.00 0.00 -0.01 -0.02 -0.06 -0.02 0.03 0.00 -0.02 58 1 -0.03 -0.04 0.01 -0.02 0.03 -0.01 0.01 -0.05 -0.01 4 5 6 A A A Frequencies -- 31.7623 34.9888 40.7297 Red. masses -- 4.1541 3.8216 4.0126 Frc consts -- 0.0025 0.0028 0.0039 IR Inten -- 2.9962 0.3708 1.6073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.03 -0.01 0.01 0.08 0.01 0.01 2 6 0.15 0.02 0.10 0.08 0.02 0.05 0.00 -0.05 -0.07 3 1 0.20 -0.03 0.16 0.10 -0.01 0.08 -0.09 0.02 -0.13 4 1 0.17 0.02 0.11 0.09 0.02 0.05 0.04 -0.04 -0.04 5 1 0.18 0.12 0.08 0.09 0.06 0.03 -0.00 -0.17 -0.11 6 6 -0.02 0.04 -0.08 0.01 0.03 -0.04 0.19 -0.07 0.10 7 1 -0.12 0.01 -0.13 -0.03 0.01 -0.07 0.26 -0.03 0.16 8 1 0.01 0.14 -0.12 0.03 0.07 -0.07 0.18 -0.19 0.10 9 1 0.00 0.04 -0.05 0.02 0.03 -0.03 0.21 -0.07 0.12 10 6 -0.01 -0.17 0.06 0.00 -0.07 0.03 0.10 0.18 0.04 11 1 -0.10 -0.21 0.01 -0.04 -0.09 0.00 0.16 0.23 0.11 12 1 0.01 -0.17 0.08 0.02 -0.06 0.04 0.12 0.17 0.07 13 1 0.03 -0.22 0.14 0.02 -0.09 0.07 0.02 0.24 -0.02 14 7 0.01 -0.03 -0.00 0.01 -0.01 -0.01 0.05 0.01 -0.02 15 6 0.02 0.04 -0.03 0.02 0.01 -0.02 0.04 -0.04 -0.05 16 6 0.00 0.03 -0.04 0.00 0.00 -0.03 0.01 -0.03 -0.07 17 6 -0.02 0.00 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 -0.05 18 6 -0.02 -0.01 -0.00 -0.00 0.00 -0.03 0.01 -0.02 -0.06 19 6 -0.05 -0.03 0.01 -0.01 0.01 -0.02 -0.03 -0.01 -0.04 20 6 -0.08 -0.04 0.01 -0.03 0.01 -0.01 -0.09 0.00 -0.00 21 6 -0.09 -0.03 -0.01 -0.04 0.01 -0.00 -0.11 0.01 0.01 22 6 -0.06 -0.00 -0.03 -0.03 0.01 -0.01 -0.07 -0.00 -0.02 23 1 -0.06 0.01 -0.05 -0.03 0.01 -0.01 -0.08 0.00 -0.00 24 1 -0.12 -0.03 -0.02 -0.05 0.02 0.01 -0.15 0.02 0.04 25 1 -0.11 -0.05 0.02 -0.04 0.01 -0.00 -0.12 0.01 0.02 26 1 -0.04 -0.04 0.03 -0.00 0.00 -0.03 -0.01 -0.01 -0.05 27 1 0.01 -0.00 0.00 0.01 0.00 -0.04 0.05 -0.03 -0.09 28 7 -0.00 0.03 -0.06 0.01 -0.01 -0.04 0.01 -0.02 -0.07 29 6 0.01 0.02 -0.04 -0.00 -0.04 -0.02 0.04 -0.02 -0.02 30 6 -0.01 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.01 0.01 31 6 -0.05 0.01 -0.03 -0.06 -0.01 0.01 0.00 0.04 0.02 32 6 -0.06 0.01 -0.02 -0.08 -0.00 0.04 -0.02 0.05 0.05 33 6 -0.04 0.02 -0.00 -0.04 0.00 0.08 -0.04 0.01 0.08 34 6 0.01 0.03 0.00 0.02 -0.01 0.08 -0.04 -0.04 0.08 35 6 0.02 0.03 -0.01 0.03 -0.02 0.05 -0.02 -0.05 0.04 36 1 0.06 0.04 -0.00 0.08 -0.03 0.06 -0.02 -0.09 0.04 37 1 0.03 0.04 0.02 0.05 -0.00 0.11 -0.06 -0.08 0.10 38 1 -0.05 0.02 0.00 -0.05 0.01 0.10 -0.07 0.01 0.11 39 1 -0.10 0.01 -0.03 -0.12 0.01 0.03 -0.02 0.08 0.05 40 1 -0.07 0.01 -0.05 -0.09 -0.01 -0.02 0.01 0.06 -0.01 41 1 0.01 0.02 -0.02 0.00 -0.06 -0.05 0.05 -0.02 0.01 42 1 0.03 0.02 -0.04 -0.01 -0.06 -0.01 0.08 -0.03 -0.04 43 6 0.00 0.03 -0.07 0.02 -0.01 -0.04 -0.00 -0.02 -0.06 44 6 0.01 0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.00 -0.02 45 6 -0.07 0.01 0.10 0.08 -0.11 -0.17 -0.04 0.04 0.03 46 6 -0.06 -0.02 0.18 0.07 -0.09 -0.14 -0.06 0.07 0.09 47 6 0.04 -0.06 0.15 -0.01 0.03 0.03 -0.06 0.07 0.10 48 6 0.12 -0.07 0.04 -0.07 0.14 0.18 -0.03 0.04 0.04 49 6 0.10 -0.04 -0.04 -0.06 0.12 0.16 -0.01 0.00 -0.02 50 1 0.16 -0.04 -0.12 -0.11 0.20 0.28 0.01 -0.02 -0.07 51 1 0.19 -0.10 0.01 -0.13 0.24 0.32 -0.02 0.04 0.04 52 1 0.04 -0.08 0.20 -0.02 0.05 0.06 -0.07 0.10 0.15 53 1 -0.12 -0.01 0.26 0.11 -0.18 -0.26 -0.09 0.10 0.14 54 1 -0.14 0.04 0.13 0.13 -0.21 -0.30 -0.05 0.04 0.03 55 8 0.00 0.05 -0.11 0.01 -0.01 -0.06 -0.02 -0.03 -0.07 56 1 0.01 0.03 -0.03 -0.01 -0.00 -0.03 0.02 -0.03 -0.08 57 8 0.06 0.10 -0.05 0.03 0.04 -0.03 0.05 -0.09 -0.06 58 1 -0.02 -0.08 0.01 -0.01 -0.03 -0.00 0.03 0.05 -0.01 7 8 9 A A A Frequencies -- 47.4892 49.8638 56.8813 Red. masses -- 3.8612 4.1220 4.4881 Frc consts -- 0.0051 0.0060 0.0086 IR Inten -- 2.1275 0.3613 0.3726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.04 -0.01 -0.05 0.02 0.00 0.11 2 6 -0.07 -0.16 -0.14 -0.04 -0.01 -0.06 0.06 -0.02 0.09 3 1 -0.07 -0.09 -0.25 -0.02 -0.01 -0.06 0.02 -0.00 0.08 4 1 -0.07 -0.25 -0.12 -0.06 -0.02 -0.07 0.10 -0.03 0.13 5 1 -0.07 -0.23 -0.15 -0.05 -0.00 -0.04 0.08 -0.03 0.03 6 6 -0.06 -0.13 0.17 -0.06 -0.00 -0.04 0.06 -0.01 0.11 7 1 -0.01 -0.05 0.27 -0.06 -0.00 -0.04 0.03 0.00 0.13 8 1 -0.08 -0.19 0.21 -0.07 0.01 -0.02 0.08 -0.03 0.07 9 1 -0.10 -0.21 0.15 -0.08 -0.01 -0.06 0.09 -0.03 0.15 10 6 -0.01 0.04 -0.02 -0.02 -0.02 -0.08 -0.02 0.03 0.18 11 1 0.02 0.13 0.09 -0.02 -0.02 -0.08 -0.05 0.04 0.20 12 1 -0.04 -0.05 -0.01 -0.04 -0.03 -0.10 0.02 0.01 0.23 13 1 0.01 0.11 -0.14 -0.00 -0.02 -0.09 -0.05 0.04 0.18 14 7 0.00 0.08 0.00 -0.01 0.00 -0.03 -0.04 0.02 0.05 15 6 0.00 0.08 0.01 -0.01 0.01 -0.01 -0.03 0.02 0.01 16 6 0.01 0.06 0.02 -0.00 0.00 -0.01 -0.06 0.01 -0.01 17 6 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.04 0.01 -0.02 18 6 0.03 -0.03 0.06 -0.01 -0.01 0.00 -0.02 0.01 -0.04 19 6 0.02 -0.09 0.06 -0.05 -0.00 0.03 0.09 -0.02 -0.11 20 6 -0.01 -0.11 0.02 -0.10 0.01 0.05 0.19 -0.04 -0.17 21 6 -0.04 -0.08 -0.01 -0.10 0.01 0.05 0.16 -0.03 -0.14 22 6 -0.03 -0.02 -0.01 -0.05 0.00 0.02 0.04 -0.01 -0.07 23 1 -0.05 -0.00 -0.04 -0.05 0.01 0.02 0.03 -0.01 -0.06 24 1 -0.06 -0.10 -0.04 -0.13 0.02 0.07 0.23 -0.05 -0.18 25 1 -0.01 -0.15 0.02 -0.13 0.01 0.08 0.29 -0.06 -0.23 26 1 0.05 -0.11 0.09 -0.05 -0.00 0.03 0.11 -0.02 -0.13 27 1 0.05 -0.01 0.09 0.02 -0.01 -0.01 -0.08 0.02 -0.01 28 7 0.00 0.05 -0.00 -0.00 -0.00 -0.01 -0.06 0.00 -0.02 29 6 -0.01 0.04 -0.01 -0.01 -0.01 -0.02 -0.07 -0.00 -0.03 30 6 -0.02 0.04 -0.01 0.01 0.01 -0.01 -0.05 0.02 -0.02 31 6 -0.07 0.01 -0.02 0.18 0.12 0.03 0.03 0.07 0.00 32 6 -0.08 0.00 -0.02 0.24 0.16 0.05 0.08 0.11 0.02 33 6 -0.05 0.02 -0.01 0.11 0.08 0.02 0.05 0.08 0.01 34 6 -0.00 0.05 -0.00 -0.08 -0.05 -0.02 -0.04 0.02 -0.00 35 6 0.02 0.06 -0.00 -0.13 -0.08 -0.03 -0.09 -0.01 -0.02 36 1 0.05 0.08 0.01 -0.28 -0.18 -0.06 -0.15 -0.05 -0.03 37 1 0.03 0.06 0.00 -0.19 -0.12 -0.04 -0.07 0.00 -0.01 38 1 -0.07 0.01 -0.01 0.16 0.11 0.04 0.09 0.11 0.03 39 1 -0.12 -0.02 -0.03 0.38 0.26 0.08 0.14 0.15 0.03 40 1 -0.09 0.00 -0.03 0.27 0.18 0.04 0.05 0.09 0.00 41 1 -0.01 0.03 -0.03 -0.02 -0.01 -0.04 -0.08 -0.00 -0.06 42 1 -0.03 0.04 -0.00 -0.03 -0.02 -0.01 -0.09 -0.02 -0.01 43 6 0.02 0.06 -0.02 0.01 -0.00 -0.01 -0.05 0.00 -0.02 44 6 0.03 0.03 -0.01 0.02 -0.02 0.01 -0.04 -0.02 -0.00 45 6 0.03 -0.03 -0.04 0.02 -0.06 -0.01 -0.05 -0.06 -0.01 46 6 0.05 -0.08 -0.04 0.03 -0.09 0.01 -0.04 -0.09 -0.00 47 6 0.08 -0.06 -0.01 0.04 -0.06 0.05 -0.01 -0.08 0.02 48 6 0.09 -0.00 0.02 0.05 -0.01 0.08 -0.00 -0.04 0.03 49 6 0.07 0.04 0.02 0.04 0.00 0.06 -0.02 -0.01 0.02 50 1 0.07 0.09 0.04 0.04 0.04 0.08 -0.01 0.02 0.03 51 1 0.11 0.01 0.05 0.05 0.01 0.12 0.02 -0.03 0.05 52 1 0.10 -0.10 -0.01 0.05 -0.07 0.07 -0.00 -0.10 0.02 53 1 0.04 -0.12 -0.06 0.03 -0.12 -0.01 -0.05 -0.12 -0.01 54 1 0.00 -0.04 -0.06 0.01 -0.08 -0.04 -0.07 -0.06 -0.03 55 8 0.03 0.08 -0.05 0.02 0.01 -0.01 -0.04 0.01 -0.02 56 1 0.01 0.06 0.06 0.00 0.00 -0.00 -0.07 0.01 -0.00 57 8 0.00 0.10 0.01 -0.02 0.02 -0.01 -0.00 0.01 -0.01 58 1 -0.01 0.02 0.00 0.00 -0.01 -0.04 -0.08 0.02 0.07 10 11 12 A A A Frequencies -- 85.0667 115.1963 122.7176 Red. masses -- 5.9578 4.8178 4.1723 Frc consts -- 0.0254 0.0377 0.0370 IR Inten -- 2.8817 4.9828 3.1934 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.03 0.00 0.06 -0.00 0.03 0.05 -0.01 2 6 0.01 0.04 0.03 0.12 0.00 -0.06 0.16 -0.01 -0.07 3 1 -0.01 0.02 0.08 0.27 -0.01 -0.12 0.25 -0.01 -0.12 4 1 0.02 0.10 0.02 0.06 -0.13 -0.09 0.15 -0.13 -0.05 5 1 0.01 0.03 0.04 0.13 0.11 -0.03 0.19 0.06 -0.10 6 6 0.11 0.00 -0.10 -0.12 0.06 0.06 -0.03 0.04 0.04 7 1 0.12 -0.03 -0.14 -0.25 0.12 0.12 -0.17 0.10 0.09 8 1 0.11 -0.01 -0.12 -0.08 0.15 0.01 0.03 0.10 -0.07 9 1 0.14 0.06 -0.09 -0.10 -0.07 0.11 0.03 -0.08 0.12 10 6 0.05 -0.00 -0.02 -0.03 -0.05 0.02 -0.03 -0.02 0.08 11 1 0.07 -0.05 -0.07 -0.12 -0.02 0.05 -0.14 0.02 0.12 12 1 0.07 0.07 -0.03 -0.04 -0.15 0.04 0.00 -0.10 0.14 13 1 0.01 -0.02 0.03 0.06 -0.06 -0.01 -0.00 -0.02 0.06 14 7 0.02 -0.10 -0.03 0.03 0.20 -0.02 -0.00 0.17 -0.07 15 6 0.02 -0.12 -0.02 -0.01 0.04 -0.01 -0.03 0.03 -0.07 16 6 0.04 -0.01 -0.04 -0.03 0.00 -0.01 -0.00 0.03 -0.05 17 6 0.03 -0.03 -0.03 -0.03 -0.01 -0.01 0.02 0.03 -0.07 18 6 0.03 -0.04 -0.01 -0.02 -0.02 -0.00 0.03 0.01 -0.04 19 6 -0.00 -0.06 0.01 0.00 -0.04 -0.01 -0.02 -0.02 -0.01 20 6 -0.03 -0.06 0.01 -0.00 -0.05 -0.03 -0.08 -0.03 -0.01 21 6 -0.03 -0.05 -0.01 -0.02 -0.04 -0.02 -0.07 -0.02 -0.06 22 6 0.00 -0.04 -0.03 -0.04 -0.02 -0.02 -0.02 0.01 -0.08 23 1 0.01 -0.03 -0.05 -0.04 -0.01 -0.02 -0.02 0.03 -0.12 24 1 -0.05 -0.06 -0.02 -0.03 -0.04 -0.03 -0.11 -0.02 -0.06 25 1 -0.06 -0.07 0.03 0.01 -0.06 -0.04 -0.13 -0.05 0.02 26 1 -0.01 -0.06 0.03 0.02 -0.05 -0.01 -0.02 -0.03 0.02 27 1 0.05 -0.04 -0.00 -0.01 -0.02 0.01 0.06 0.02 -0.03 28 7 -0.00 0.08 -0.03 -0.01 -0.03 -0.06 0.01 0.02 0.04 29 6 0.04 0.14 -0.03 -0.05 -0.05 -0.10 0.06 0.02 0.12 30 6 0.01 0.13 -0.03 -0.04 -0.02 -0.08 0.03 -0.01 0.10 31 6 -0.04 0.15 -0.03 -0.06 0.03 -0.08 0.07 -0.07 0.10 32 6 -0.12 0.13 -0.01 -0.04 0.07 -0.02 0.08 -0.11 0.04 33 6 -0.15 0.09 0.02 -0.01 0.06 0.03 0.05 -0.09 -0.03 34 6 -0.10 0.07 0.02 0.01 0.01 0.03 0.01 -0.03 -0.03 35 6 -0.02 0.10 0.00 -0.01 -0.04 -0.03 0.01 0.01 0.05 36 1 0.02 0.09 0.00 0.00 -0.08 -0.03 -0.02 0.06 0.05 37 1 -0.12 0.04 0.05 0.03 -0.00 0.07 -0.01 -0.01 -0.08 38 1 -0.22 0.06 0.03 0.01 0.10 0.08 0.05 -0.12 -0.08 39 1 -0.16 0.14 -0.02 -0.06 0.12 -0.02 0.10 -0.16 0.04 40 1 -0.03 0.17 -0.05 -0.08 0.04 -0.12 0.09 -0.09 0.15 41 1 0.03 0.16 0.02 -0.06 -0.05 -0.14 0.08 0.03 0.19 42 1 0.08 0.15 -0.05 -0.10 -0.06 -0.07 0.13 0.04 0.09 43 6 -0.03 0.05 0.11 0.07 -0.07 0.06 -0.03 0.03 0.04 44 6 -0.03 0.05 0.10 0.08 -0.08 -0.01 -0.05 0.05 0.09 45 6 -0.00 -0.01 0.05 0.10 -0.01 0.01 -0.03 0.03 0.05 46 6 0.05 -0.10 -0.06 0.05 0.09 0.05 0.01 -0.03 -0.04 47 6 0.08 -0.13 -0.11 -0.02 0.11 0.05 0.02 -0.06 -0.09 48 6 0.04 -0.06 -0.02 -0.03 0.02 0.00 -0.01 -0.02 -0.02 49 6 -0.01 0.03 0.09 0.02 -0.08 -0.02 -0.04 0.03 0.07 50 1 -0.02 0.07 0.13 0.01 -0.14 -0.05 -0.06 0.05 0.10 51 1 0.06 -0.08 -0.04 -0.08 0.02 -0.00 -0.01 -0.04 -0.04 52 1 0.12 -0.21 -0.20 -0.07 0.20 0.09 0.05 -0.12 -0.17 53 1 0.07 -0.15 -0.12 0.06 0.16 0.07 0.03 -0.05 -0.08 54 1 -0.02 0.01 0.06 0.15 -0.01 0.02 -0.03 0.04 0.08 55 8 -0.04 0.01 0.21 0.12 -0.07 0.22 -0.07 0.01 -0.02 56 1 0.12 -0.01 -0.08 -0.05 0.00 0.01 -0.02 0.03 -0.04 57 8 0.00 -0.20 -0.02 -0.03 -0.09 -0.00 -0.06 -0.08 -0.06 58 1 0.05 0.01 -0.03 0.04 0.28 -0.02 -0.00 0.27 -0.06 13 14 15 A A A Frequencies -- 139.1328 143.1487 176.0513 Red. masses -- 4.9949 6.8329 4.1934 Frc consts -- 0.0570 0.0825 0.0766 IR Inten -- 6.0671 3.1458 0.5601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.00 0.07 0.03 -0.04 0.04 -0.01 0.01 2 6 -0.05 -0.02 0.03 0.11 -0.02 -0.11 -0.04 0.02 0.04 3 1 -0.26 0.02 0.09 0.14 -0.00 -0.16 0.05 -0.01 0.04 4 1 0.11 0.09 0.14 0.11 -0.10 -0.08 -0.14 0.03 -0.05 5 1 -0.00 -0.15 -0.12 0.12 -0.02 -0.13 -0.09 0.07 0.17 6 6 0.12 -0.06 -0.06 -0.01 0.02 0.03 -0.03 0.00 0.03 7 1 0.19 -0.09 -0.09 0.00 0.04 0.06 0.09 -0.02 0.01 8 1 0.11 -0.13 -0.07 -0.04 0.03 0.09 -0.10 -0.01 0.17 9 1 0.15 0.04 -0.06 -0.07 -0.04 -0.01 -0.13 0.05 -0.08 10 6 -0.06 0.06 0.10 0.09 0.01 -0.09 0.11 -0.04 -0.15 11 1 -0.05 0.06 0.11 0.08 0.06 -0.03 0.21 -0.06 -0.17 12 1 0.02 0.11 0.17 0.04 -0.09 -0.11 0.01 -0.02 -0.27 13 1 -0.17 0.09 0.12 0.16 0.03 -0.17 0.20 -0.06 -0.18 14 7 -0.11 -0.14 -0.05 0.10 0.09 -0.02 0.10 -0.03 0.08 15 6 -0.06 0.06 -0.08 0.10 0.12 -0.01 0.10 0.00 0.04 16 6 -0.03 0.03 -0.05 0.03 -0.06 0.01 -0.01 0.06 -0.03 17 6 -0.00 0.01 -0.07 0.03 -0.07 0.02 -0.08 0.09 -0.01 18 6 -0.00 -0.01 -0.05 0.01 -0.04 -0.02 -0.05 0.07 0.02 19 6 -0.04 -0.03 -0.03 0.00 0.03 -0.01 -0.00 -0.02 -0.01 20 6 -0.07 -0.04 -0.04 0.02 0.07 0.04 0.01 -0.06 -0.09 21 6 -0.06 -0.03 -0.07 0.05 0.03 0.08 -0.06 -0.02 -0.10 22 6 -0.03 -0.00 -0.09 0.05 -0.04 0.07 -0.11 0.06 -0.06 23 1 -0.02 0.01 -0.11 0.07 -0.06 0.11 -0.14 0.10 -0.09 24 1 -0.09 -0.04 -0.08 0.06 0.06 0.13 -0.06 -0.05 -0.15 25 1 -0.10 -0.06 -0.02 0.01 0.12 0.05 0.07 -0.12 -0.13 26 1 -0.04 -0.04 0.00 -0.02 0.06 -0.05 0.04 -0.05 0.01 27 1 0.02 0.00 -0.04 -0.01 -0.06 -0.06 -0.05 0.09 0.06 28 7 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.04 -0.04 29 6 -0.00 -0.01 0.03 0.03 0.01 -0.05 -0.01 -0.02 0.03 30 6 -0.02 -0.02 0.02 0.05 0.01 -0.05 -0.12 -0.07 0.02 31 6 -0.00 -0.03 0.02 0.02 0.05 -0.05 -0.10 -0.10 0.03 32 6 0.03 -0.03 0.01 -0.03 0.05 -0.02 0.03 -0.05 0.02 33 6 0.04 -0.01 -0.01 -0.05 0.01 0.01 0.12 0.03 0.02 34 6 0.02 -0.00 -0.01 -0.01 -0.02 0.02 0.03 0.01 0.00 35 6 -0.01 -0.01 0.00 0.04 -0.01 -0.02 -0.11 -0.05 0.01 36 1 -0.03 0.00 0.00 0.06 -0.04 -0.02 -0.15 -0.05 -0.00 37 1 0.02 0.01 -0.02 -0.02 -0.04 0.04 0.07 0.05 -0.01 38 1 0.07 -0.01 -0.02 -0.09 0.01 0.04 0.25 0.10 0.02 39 1 0.05 -0.04 0.01 -0.05 0.08 -0.02 0.07 -0.05 0.03 40 1 0.00 -0.04 0.03 0.03 0.07 -0.08 -0.13 -0.13 0.04 41 1 0.01 -0.01 0.05 0.01 0.04 -0.04 0.06 -0.06 0.13 42 1 0.02 0.00 0.01 0.05 0.01 -0.06 0.05 0.04 -0.02 43 6 0.05 -0.03 0.11 -0.07 -0.07 0.06 -0.01 0.02 0.03 44 6 0.06 -0.04 0.09 -0.12 -0.03 0.10 -0.01 0.03 0.06 45 6 0.11 0.02 0.07 -0.11 -0.04 0.08 -0.01 0.03 0.05 46 6 0.09 0.07 0.00 -0.09 -0.07 -0.01 0.01 0.01 -0.00 47 6 0.03 0.06 -0.04 -0.10 -0.11 -0.07 0.01 -0.01 -0.04 48 6 -0.02 0.00 -0.01 -0.13 -0.08 -0.02 -0.00 -0.00 -0.01 49 6 0.00 -0.05 0.06 -0.15 -0.05 0.07 -0.02 0.02 0.04 50 1 -0.04 -0.09 0.08 -0.17 -0.05 0.10 -0.03 0.03 0.06 51 1 -0.08 -0.01 -0.05 -0.13 -0.10 -0.05 -0.01 -0.02 -0.03 52 1 0.01 0.10 -0.09 -0.07 -0.15 -0.15 0.03 -0.04 -0.09 53 1 0.13 0.12 -0.01 -0.06 -0.07 -0.04 0.02 0.01 -0.02 54 1 0.17 0.03 0.10 -0.11 -0.02 0.10 -0.01 0.05 0.07 55 8 0.08 -0.01 0.16 -0.12 -0.13 0.08 -0.02 0.00 0.05 56 1 -0.05 0.03 -0.03 0.00 -0.06 0.08 -0.02 0.05 -0.10 57 8 -0.02 0.26 -0.09 0.14 0.32 -0.03 0.17 -0.02 -0.00 58 1 -0.18 -0.30 -0.03 0.06 -0.14 -0.02 0.11 -0.02 0.08 16 17 18 A A A Frequencies -- 181.4125 203.9500 212.0130 Red. masses -- 4.3800 5.2035 1.0458 Frc consts -- 0.0849 0.1275 0.0277 IR Inten -- 4.6961 6.6550 1.0087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.04 -0.01 -0.04 0.00 -0.01 -0.00 2 6 -0.10 0.04 0.08 0.08 -0.03 -0.07 -0.02 -0.01 -0.01 3 1 -0.05 0.01 0.09 -0.01 0.00 -0.07 0.34 -0.09 -0.09 4 1 -0.16 0.06 0.02 0.16 -0.03 0.01 -0.31 -0.16 -0.23 5 1 -0.13 0.06 0.17 0.12 -0.08 -0.17 -0.12 0.20 0.29 6 6 -0.10 0.02 0.08 0.07 -0.01 -0.06 0.03 -0.02 0.00 7 1 -0.02 0.01 0.08 0.09 -0.02 -0.08 -0.28 0.06 0.07 8 1 -0.15 0.01 0.18 0.06 -0.02 -0.06 0.17 0.07 -0.29 9 1 -0.18 0.03 0.00 0.07 0.03 -0.07 0.22 -0.20 0.23 10 6 0.00 -0.01 -0.03 0.04 -0.01 -0.04 0.01 0.02 -0.00 11 1 0.04 -0.01 -0.04 0.03 0.02 -0.01 0.09 -0.14 -0.19 12 1 -0.05 -0.00 -0.09 0.03 -0.05 -0.04 0.06 0.29 -0.03 13 1 0.05 -0.01 -0.05 0.06 0.01 -0.08 -0.13 -0.06 0.20 14 7 0.01 0.00 0.08 0.03 -0.01 -0.04 -0.00 -0.01 -0.00 15 6 0.02 0.01 0.03 0.02 0.01 -0.01 0.00 0.00 -0.00 16 6 -0.03 0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.09 0.04 -0.02 -0.04 -0.02 0.02 -0.00 -0.00 0.00 18 6 -0.08 0.03 -0.02 -0.05 -0.02 0.01 -0.01 -0.00 0.00 19 6 -0.03 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 20 6 0.00 -0.03 -0.10 0.03 -0.00 -0.02 0.00 0.00 -0.00 21 6 -0.05 -0.01 -0.08 0.01 -0.00 0.02 0.00 -0.00 0.00 22 6 -0.10 0.02 -0.04 -0.03 -0.02 0.04 -0.00 -0.00 0.00 23 1 -0.12 0.04 -0.05 -0.04 -0.02 0.06 -0.00 -0.00 0.01 24 1 -0.04 -0.02 -0.10 0.03 0.00 0.02 0.00 0.00 0.00 25 1 0.06 -0.06 -0.14 0.07 0.00 -0.04 0.01 0.00 -0.01 26 1 -0.00 -0.02 -0.05 -0.01 0.00 -0.03 -0.00 0.00 -0.00 27 1 -0.10 0.04 -0.00 -0.07 -0.02 0.01 -0.01 -0.00 -0.00 28 7 -0.01 -0.02 -0.05 -0.05 0.06 -0.04 -0.00 0.00 -0.00 29 6 0.05 0.01 -0.01 -0.03 0.01 0.07 -0.00 0.00 0.00 30 6 0.20 0.10 0.04 -0.02 0.05 0.14 -0.00 0.00 0.01 31 6 0.20 0.09 0.04 0.03 -0.03 0.14 0.00 0.00 0.01 32 6 0.02 -0.02 0.00 0.05 -0.09 0.04 0.00 -0.00 0.00 33 6 -0.15 -0.12 -0.03 0.01 -0.05 -0.05 -0.00 -0.00 -0.00 34 6 -0.02 -0.05 -0.00 -0.03 0.04 -0.04 -0.00 0.00 -0.00 35 6 0.18 0.08 0.04 -0.04 0.10 0.06 -0.00 0.01 0.00 36 1 0.23 0.10 0.05 -0.08 0.17 0.07 -0.00 0.01 0.00 37 1 -0.10 -0.10 -0.02 -0.05 0.08 -0.12 -0.00 0.00 -0.01 38 1 -0.35 -0.25 -0.07 0.01 -0.10 -0.12 -0.00 -0.00 -0.01 39 1 -0.03 -0.04 -0.01 0.08 -0.16 0.04 0.00 -0.01 0.00 40 1 0.26 0.13 0.05 0.04 -0.06 0.22 0.00 -0.00 0.01 41 1 -0.03 0.07 -0.12 -0.03 -0.01 0.02 -0.00 0.00 0.00 42 1 0.04 -0.12 0.05 -0.01 -0.08 0.10 -0.00 -0.00 0.00 43 6 0.01 -0.04 -0.00 -0.03 0.04 -0.01 -0.00 0.00 0.00 44 6 0.02 -0.04 0.00 -0.02 0.01 -0.20 0.00 -0.00 -0.00 45 6 0.03 -0.03 -0.00 -0.08 -0.06 -0.18 0.00 -0.00 -0.00 46 6 0.02 0.00 -0.00 -0.09 -0.07 -0.01 -0.00 -0.00 -0.00 47 6 -0.01 0.01 0.01 -0.05 0.00 0.12 -0.00 0.00 0.00 48 6 -0.02 -0.01 0.01 0.04 0.02 0.02 -0.00 -0.00 0.00 49 6 -0.00 -0.04 0.00 0.05 0.02 -0.16 0.00 -0.00 -0.00 50 1 -0.01 -0.05 0.00 0.11 0.05 -0.22 0.00 -0.00 -0.00 51 1 -0.04 -0.00 0.01 0.10 0.06 0.09 -0.00 0.00 0.00 52 1 -0.02 0.04 0.02 -0.07 0.04 0.29 -0.00 0.00 0.01 53 1 0.03 0.01 -0.00 -0.15 -0.12 0.03 -0.00 -0.00 0.00 54 1 0.05 -0.03 -0.00 -0.14 -0.09 -0.25 0.00 -0.00 -0.00 55 8 0.02 -0.03 0.02 0.03 0.02 0.26 0.00 0.00 0.01 56 1 -0.05 0.00 -0.06 0.02 0.01 0.01 -0.00 -0.00 0.00 57 8 0.07 0.01 -0.00 0.03 0.04 -0.01 0.00 0.03 -0.00 58 1 -0.00 -0.02 0.08 0.03 -0.05 -0.04 -0.01 -0.04 -0.00 19 20 21 A A A Frequencies -- 221.4325 223.9441 243.3843 Red. masses -- 4.4312 4.0450 4.3873 Frc consts -- 0.1280 0.1195 0.1531 IR Inten -- 1.3577 11.7182 2.9633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.06 0.01 -0.02 -0.05 -0.03 0.01 0.00 2 6 -0.10 0.05 0.11 0.03 -0.04 -0.07 -0.03 0.00 -0.01 3 1 -0.02 0.00 0.13 -0.10 0.01 -0.06 -0.15 0.04 0.01 4 1 -0.20 0.08 0.01 0.14 -0.01 0.03 0.07 0.05 0.07 5 1 -0.15 0.10 0.23 0.07 -0.13 -0.19 0.00 -0.08 -0.11 6 6 -0.09 0.00 0.09 0.09 -0.02 -0.10 -0.04 0.01 0.00 7 1 -0.03 0.01 0.11 -0.04 -0.02 -0.12 -0.19 0.05 0.03 8 1 -0.13 -0.00 0.17 0.16 0.00 -0.26 0.03 0.07 -0.12 9 1 -0.15 -0.01 0.04 0.21 -0.02 0.01 0.04 -0.08 0.10 10 6 -0.04 0.01 0.04 -0.02 -0.00 0.02 -0.05 0.02 0.04 11 1 -0.02 -0.01 0.02 -0.04 -0.02 -0.01 -0.08 0.02 0.04 12 1 -0.04 0.05 0.03 0.03 0.04 0.06 -0.01 0.03 0.08 13 1 -0.05 -0.00 0.07 -0.08 -0.01 0.06 -0.09 0.02 0.06 14 7 -0.02 -0.00 0.04 -0.01 -0.03 -0.04 -0.02 0.01 -0.01 15 6 -0.00 0.03 -0.01 -0.01 0.03 0.01 -0.01 -0.00 -0.01 16 6 0.04 0.04 -0.03 0.01 0.10 0.02 0.00 -0.05 -0.01 17 6 0.14 0.04 -0.09 -0.02 0.19 0.06 -0.09 -0.10 0.04 18 6 0.18 0.02 -0.07 0.01 0.14 0.16 -0.15 -0.07 -0.00 19 6 0.03 -0.00 0.02 0.07 -0.01 0.13 -0.06 0.01 -0.07 20 6 -0.12 0.00 0.07 0.08 -0.08 0.00 0.07 0.02 -0.07 21 6 -0.01 -0.00 -0.05 -0.04 0.00 -0.05 0.01 -0.00 0.05 22 6 0.14 0.02 -0.14 -0.09 0.16 -0.00 -0.08 -0.07 0.10 23 1 0.18 0.03 -0.21 -0.16 0.21 -0.06 -0.09 -0.10 0.17 24 1 -0.07 -0.01 -0.05 -0.07 -0.05 -0.14 0.07 0.03 0.09 25 1 -0.30 0.01 0.18 0.16 -0.20 -0.05 0.18 0.06 -0.14 26 1 0.01 -0.02 0.08 0.13 -0.06 0.20 -0.07 0.04 -0.13 27 1 0.26 0.02 -0.08 0.04 0.20 0.25 -0.22 -0.09 -0.03 28 7 0.05 0.01 -0.01 0.04 -0.02 0.02 0.02 0.02 -0.10 29 6 0.04 -0.01 -0.03 -0.00 -0.04 -0.05 0.07 -0.01 -0.04 30 6 0.02 -0.05 -0.05 0.06 -0.04 -0.07 0.03 -0.06 -0.05 31 6 -0.00 -0.03 -0.05 0.05 0.00 -0.07 0.02 -0.05 -0.05 32 6 0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 -0.02 -0.01 33 6 0.03 -0.01 0.04 -0.02 -0.03 0.04 0.04 -0.04 0.05 34 6 0.03 -0.05 0.03 0.03 -0.07 0.04 0.04 -0.08 0.05 35 6 0.02 -0.08 -0.01 0.08 -0.07 -0.02 0.04 -0.10 -0.01 36 1 0.04 -0.11 -0.01 0.11 -0.11 -0.01 0.07 -0.15 -0.01 37 1 0.04 -0.06 0.06 0.02 -0.10 0.08 0.06 -0.09 0.08 38 1 0.04 0.02 0.07 -0.06 -0.03 0.07 0.04 -0.01 0.09 39 1 -0.01 0.04 -0.00 -0.03 0.06 -0.01 -0.01 0.02 -0.01 40 1 -0.01 -0.02 -0.07 0.05 0.03 -0.10 0.01 -0.03 -0.07 41 1 0.06 -0.02 -0.00 -0.02 -0.04 -0.13 0.09 0.00 0.05 42 1 0.04 0.03 -0.04 -0.09 -0.05 -0.01 0.14 0.03 -0.09 43 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.03 44 6 -0.05 0.07 -0.09 -0.04 0.02 -0.02 -0.02 0.15 -0.01 45 6 -0.10 0.01 -0.07 -0.06 -0.01 -0.01 -0.05 0.14 0.02 46 6 -0.08 -0.05 -0.00 -0.05 -0.03 0.01 0.01 0.03 0.00 47 6 -0.01 -0.04 0.04 -0.03 -0.03 0.00 0.13 -0.03 -0.05 48 6 0.04 0.02 0.00 -0.02 -0.01 -0.00 0.13 0.07 0.01 49 6 0.01 0.07 -0.07 -0.03 0.02 -0.02 0.06 0.18 0.03 50 1 0.05 0.11 -0.10 -0.02 0.02 -0.02 0.10 0.26 0.04 51 1 0.10 0.03 0.04 0.01 -0.01 -0.00 0.19 0.06 0.01 52 1 -0.00 -0.07 0.09 -0.03 -0.05 0.01 0.19 -0.14 -0.11 53 1 -0.12 -0.10 0.02 -0.06 -0.04 0.01 -0.03 -0.04 0.01 54 1 -0.17 0.00 -0.10 -0.09 -0.00 -0.01 -0.11 0.17 0.04 55 8 -0.04 -0.08 0.15 -0.03 -0.07 0.04 -0.04 -0.05 0.09 56 1 0.01 0.03 -0.02 -0.07 0.07 -0.05 0.06 -0.03 0.03 57 8 0.02 0.01 -0.02 -0.06 -0.01 0.04 -0.02 0.02 -0.00 58 1 -0.04 0.02 0.05 0.03 0.07 -0.05 -0.03 -0.03 -0.00 22 23 24 A A A Frequencies -- 258.4237 279.0184 304.5962 Red. masses -- 1.1409 1.0448 2.5833 Frc consts -- 0.0449 0.0479 0.1412 IR Inten -- 1.0239 0.1457 5.6351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.03 0.01 -0.00 2 6 0.03 -0.00 -0.00 0.03 -0.02 -0.02 -0.06 0.01 -0.01 3 1 0.41 -0.09 -0.07 -0.11 0.02 -0.01 -0.02 0.01 -0.03 4 1 -0.25 -0.17 -0.22 0.14 0.02 0.08 -0.10 -0.00 -0.05 5 1 -0.05 0.24 0.27 0.07 -0.10 -0.15 -0.08 0.01 0.05 6 6 0.04 -0.01 -0.01 -0.03 -0.00 0.02 -0.06 0.02 -0.01 7 1 0.44 -0.10 -0.09 0.16 -0.03 -0.00 -0.03 0.00 -0.02 8 1 -0.14 -0.16 0.33 -0.12 -0.05 0.21 -0.08 0.04 0.05 9 1 -0.17 0.23 -0.27 -0.16 0.09 -0.12 -0.10 0.03 -0.05 10 6 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.07 0.02 0.08 11 1 -0.03 0.03 0.06 0.13 -0.32 -0.37 -0.14 0.05 0.11 12 1 0.01 -0.05 0.04 0.11 0.51 -0.04 0.00 0.00 0.17 13 1 0.01 0.02 -0.01 -0.24 -0.17 0.42 -0.13 0.04 0.09 14 7 -0.02 -0.00 -0.03 0.00 0.02 -0.00 -0.00 0.00 -0.01 15 6 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.01 -0.04 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.01 -0.04 17 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 18 6 -0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.06 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 20 6 0.01 -0.00 -0.01 0.00 0.00 0.00 0.07 -0.01 -0.00 21 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.03 22 6 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.04 0.02 0.05 23 1 -0.02 0.00 0.02 0.00 -0.00 0.00 -0.07 0.02 0.08 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 25 1 0.03 -0.00 -0.02 0.00 0.00 -0.00 0.14 -0.03 -0.04 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 27 1 -0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.05 0.02 0.08 28 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.02 -0.06 29 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.20 0.11 0.06 30 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 31 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 -0.01 32 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 33 6 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.04 0.04 0.00 34 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 35 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.04 -0.02 -0.01 36 1 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.05 -0.02 -0.02 37 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.09 0.07 0.02 39 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.01 40 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.05 -0.01 -0.02 41 1 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.27 0.16 0.42 42 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.48 0.29 -0.13 43 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 44 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.00 45 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.02 -0.07 -0.03 46 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.02 47 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.01 0.03 48 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.00 49 6 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.07 -0.04 50 1 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.11 -0.06 51 1 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 0.01 52 1 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.09 0.06 0.08 53 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 -0.04 54 1 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.03 -0.09 -0.06 55 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 56 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.06 -0.00 -0.05 57 8 -0.05 0.01 0.00 -0.00 -0.01 -0.00 0.04 -0.01 -0.06 58 1 -0.02 0.01 -0.02 0.01 0.03 -0.00 -0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 321.1734 334.6521 335.7169 Red. masses -- 3.5245 3.4163 8.1583 Frc consts -- 0.2142 0.2254 0.5417 IR Inten -- 8.3959 3.9304 17.3210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 0.00 0.00 0.02 -0.00 0.00 0.01 2 6 -0.10 -0.04 -0.07 -0.00 -0.12 -0.13 -0.05 -0.01 -0.01 3 1 -0.04 0.00 -0.17 0.07 -0.02 -0.33 -0.07 0.01 -0.04 4 1 -0.18 -0.11 -0.13 -0.06 -0.32 -0.12 -0.06 -0.00 -0.03 5 1 -0.14 -0.08 0.02 -0.02 -0.18 -0.12 -0.07 -0.06 0.01 6 6 -0.04 0.05 -0.08 -0.04 0.11 -0.13 0.05 0.00 -0.03 7 1 0.01 -0.03 -0.19 -0.08 -0.03 -0.31 0.09 -0.03 -0.07 8 1 -0.06 0.09 -0.03 -0.03 0.26 -0.11 0.05 -0.04 -0.05 9 1 -0.07 0.17 -0.15 -0.06 0.24 -0.19 0.08 0.07 -0.02 10 6 -0.10 0.02 0.13 -0.03 0.06 0.10 -0.01 -0.04 0.01 11 1 -0.22 0.05 0.16 -0.05 0.10 0.15 -0.05 -0.06 -0.02 12 1 0.01 -0.01 0.25 0.06 0.05 0.19 -0.02 -0.06 0.01 13 1 -0.19 0.03 0.15 -0.12 0.11 0.08 0.02 -0.07 0.03 14 7 0.02 0.00 0.02 0.05 -0.03 0.09 0.01 0.03 0.02 15 6 0.05 0.01 -0.03 0.05 -0.04 0.13 0.00 0.01 -0.00 16 6 -0.00 0.02 -0.04 -0.01 -0.02 0.06 -0.01 0.06 -0.00 17 6 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.05 -0.00 18 6 0.04 -0.01 0.05 -0.01 0.01 -0.08 -0.01 -0.05 -0.02 19 6 0.04 -0.01 0.06 -0.03 0.01 -0.07 -0.01 -0.01 -0.03 20 6 0.03 -0.00 0.07 -0.08 0.01 -0.07 -0.01 0.02 0.01 21 6 0.04 0.01 0.05 -0.03 -0.02 -0.07 0.02 -0.00 0.02 22 6 0.04 0.02 0.03 -0.01 -0.03 -0.07 0.02 -0.05 0.01 23 1 0.06 0.01 0.04 -0.00 -0.01 -0.10 0.05 -0.07 0.03 24 1 0.03 0.00 0.03 -0.01 -0.01 -0.05 0.04 0.01 0.04 25 1 0.02 -0.00 0.08 -0.12 0.02 -0.04 -0.02 0.05 0.02 26 1 0.04 -0.01 0.05 -0.02 -0.00 -0.06 -0.02 0.01 -0.06 27 1 0.07 0.01 0.06 -0.01 -0.02 -0.11 -0.02 -0.06 -0.04 28 7 -0.02 0.02 -0.14 0.01 -0.03 0.14 -0.06 0.15 -0.02 29 6 -0.10 -0.09 -0.08 0.01 0.03 0.05 -0.05 0.04 -0.04 30 6 -0.03 0.02 0.06 0.01 -0.01 -0.03 0.05 -0.06 -0.10 31 6 0.00 0.01 0.07 -0.00 0.00 -0.04 0.07 -0.06 -0.10 32 6 0.02 -0.03 0.02 -0.01 0.02 -0.01 0.03 -0.03 -0.01 33 6 -0.01 -0.02 -0.03 -0.00 0.02 0.01 0.03 -0.10 0.09 34 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.06 -0.14 0.09 35 6 -0.02 0.05 0.04 0.01 -0.02 -0.02 0.10 -0.14 -0.00 36 1 -0.04 0.09 0.04 0.02 -0.04 -0.02 0.18 -0.24 -0.00 37 1 -0.02 0.05 -0.06 0.01 -0.02 0.03 0.07 -0.16 0.13 38 1 -0.03 -0.05 -0.06 -0.00 0.03 0.03 -0.00 -0.08 0.15 39 1 0.05 -0.06 0.02 -0.03 0.04 -0.01 -0.01 0.06 -0.01 40 1 0.01 -0.02 0.10 -0.00 0.02 -0.06 0.07 -0.05 -0.12 41 1 -0.12 -0.15 -0.31 -0.00 0.06 0.10 -0.05 0.02 -0.10 42 1 -0.22 -0.28 0.05 0.00 0.11 0.02 -0.14 0.06 -0.00 43 6 0.01 -0.01 -0.05 -0.02 0.00 0.04 0.01 0.17 0.04 44 6 0.00 0.00 0.02 -0.00 0.01 -0.01 -0.01 -0.02 0.02 45 6 -0.01 0.03 0.05 0.01 -0.00 -0.03 -0.08 -0.06 0.04 46 6 -0.00 0.03 0.02 0.01 -0.01 -0.01 -0.10 -0.04 0.02 47 6 0.02 -0.02 -0.04 0.01 0.02 0.03 -0.14 -0.07 -0.03 48 6 -0.01 0.01 0.00 0.02 0.00 -0.00 -0.13 -0.03 -0.03 49 6 -0.02 0.03 0.05 0.02 -0.00 -0.03 -0.11 -0.02 0.02 50 1 -0.03 0.04 0.08 0.04 0.00 -0.05 -0.18 -0.05 0.09 51 1 -0.01 0.00 -0.01 0.03 0.00 0.00 -0.12 -0.03 -0.02 52 1 0.04 -0.06 -0.11 -0.00 0.03 0.06 -0.14 -0.07 -0.06 53 1 -0.00 0.04 0.03 0.00 -0.02 -0.02 -0.07 0.01 0.02 54 1 -0.01 0.05 0.08 0.01 -0.01 -0.04 -0.12 -0.05 0.04 55 8 0.01 -0.03 -0.00 -0.02 0.01 0.00 0.22 0.45 0.06 56 1 0.01 0.03 -0.02 -0.02 -0.03 0.02 0.07 0.08 0.05 57 8 0.18 -0.06 -0.11 0.08 0.01 0.12 0.06 -0.04 -0.03 58 1 0.04 0.05 0.02 0.10 -0.10 0.07 0.02 0.06 0.01 28 29 30 A A A Frequencies -- 348.3110 373.6564 402.4515 Red. masses -- 2.5221 6.1466 5.1805 Frc consts -- 0.1803 0.5056 0.4944 IR Inten -- 2.4612 12.8496 16.2708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.03 0.05 -0.03 -0.00 0.02 -0.03 2 6 0.15 -0.01 0.03 -0.05 0.07 -0.02 -0.01 0.05 -0.01 3 1 0.27 -0.08 0.08 -0.05 0.06 -0.00 -0.02 0.03 0.03 4 1 0.19 -0.11 0.09 -0.06 0.10 -0.04 -0.01 0.09 -0.02 5 1 0.23 0.17 -0.06 -0.06 0.07 0.01 -0.02 0.06 0.00 6 6 -0.16 0.00 0.01 0.05 -0.03 0.05 -0.01 -0.02 0.03 7 1 -0.28 0.03 0.04 0.16 0.03 0.12 0.02 0.03 0.09 8 1 -0.17 0.16 0.08 0.04 -0.18 0.04 -0.02 -0.07 0.04 9 1 -0.25 -0.14 -0.02 0.08 -0.02 0.07 -0.02 -0.07 0.03 10 6 0.03 0.18 -0.03 -0.06 -0.08 -0.01 -0.04 -0.01 0.02 11 1 0.22 0.27 0.09 -0.19 -0.13 -0.08 -0.12 -0.02 0.01 12 1 0.04 0.23 -0.03 -0.07 -0.12 -0.00 0.00 -0.04 0.07 13 1 -0.11 0.32 -0.16 0.02 -0.16 0.06 -0.05 -0.03 0.05 14 7 -0.04 -0.13 -0.01 -0.01 0.08 -0.03 0.02 0.02 -0.03 15 6 -0.02 -0.08 -0.04 -0.02 -0.03 -0.12 0.01 -0.05 -0.02 16 6 -0.00 -0.02 -0.02 -0.04 -0.05 -0.01 0.04 -0.07 0.02 17 6 0.01 0.02 -0.00 0.03 -0.01 -0.02 0.05 0.00 -0.02 18 6 0.01 0.01 0.03 -0.03 -0.00 0.03 -0.01 0.02 -0.02 19 6 0.01 -0.00 0.03 -0.03 -0.00 0.04 -0.06 0.01 0.01 20 6 0.03 -0.01 0.02 0.06 -0.02 -0.01 0.02 -0.02 -0.07 21 6 0.01 0.00 0.01 -0.00 0.00 0.03 -0.02 -0.01 -0.03 22 6 -0.00 0.02 0.02 -0.04 0.01 0.05 -0.07 0.02 0.01 23 1 -0.02 0.03 0.03 -0.10 0.02 0.10 -0.15 0.05 0.04 24 1 -0.00 -0.00 -0.00 -0.02 0.00 0.04 -0.03 -0.01 -0.02 25 1 0.04 -0.02 0.01 0.13 -0.03 -0.05 0.07 -0.04 -0.10 26 1 -0.00 -0.00 0.04 -0.08 0.01 0.06 -0.12 0.02 0.07 27 1 0.01 0.02 0.04 -0.05 0.01 0.06 -0.03 0.02 -0.01 28 7 -0.01 0.01 0.03 -0.02 -0.05 0.32 0.09 -0.14 0.19 29 6 -0.03 -0.01 -0.00 -0.11 0.02 0.09 0.03 -0.05 0.07 30 6 0.00 -0.01 -0.01 0.02 -0.03 -0.06 0.00 0.00 0.03 31 6 0.01 -0.00 -0.01 0.01 -0.00 -0.06 -0.03 0.04 0.02 32 6 0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.03 0.04 0.00 33 6 -0.00 -0.01 0.01 -0.02 0.00 0.02 -0.03 0.07 -0.04 34 6 0.01 -0.01 0.01 0.01 -0.03 0.02 -0.03 0.06 -0.05 35 6 0.01 -0.01 -0.00 0.05 -0.03 -0.03 -0.03 0.05 -0.03 36 1 0.02 -0.02 0.00 0.09 -0.06 -0.03 -0.07 0.09 -0.03 37 1 0.01 -0.01 0.01 0.01 -0.06 0.06 -0.03 0.05 -0.03 38 1 -0.01 -0.01 0.01 -0.04 0.01 0.05 -0.02 0.07 -0.06 39 1 0.00 0.01 0.00 -0.01 0.09 -0.01 -0.02 0.00 -0.00 40 1 0.01 -0.00 -0.01 -0.00 0.02 -0.11 -0.04 0.05 -0.00 41 1 -0.04 -0.01 -0.06 -0.15 0.04 -0.01 0.02 -0.03 0.07 42 1 -0.08 -0.02 0.02 -0.27 0.09 0.13 0.01 -0.00 0.06 43 6 -0.01 0.02 0.01 -0.08 0.03 0.13 0.13 -0.09 -0.04 44 6 -0.00 0.00 0.00 -0.03 0.04 0.03 0.04 -0.03 -0.16 45 6 -0.00 0.00 -0.00 0.04 0.01 -0.07 -0.10 0.03 0.01 46 6 -0.00 0.00 0.00 0.05 -0.00 -0.04 -0.12 0.03 0.10 47 6 -0.00 0.00 -0.00 0.04 0.08 0.08 -0.01 -0.14 -0.12 48 6 0.00 0.00 -0.00 0.08 -0.00 -0.01 -0.04 0.04 0.02 49 6 -0.00 0.00 0.00 0.07 -0.02 -0.06 -0.08 0.13 0.06 50 1 -0.00 0.01 0.00 0.13 -0.02 -0.14 -0.15 0.24 0.23 51 1 0.00 -0.00 -0.00 0.08 -0.02 -0.04 0.01 0.08 0.09 52 1 -0.00 -0.00 0.00 0.01 0.14 0.18 0.06 -0.27 -0.24 53 1 -0.00 0.00 0.00 0.04 -0.06 -0.07 -0.19 0.11 0.23 54 1 -0.00 0.00 -0.00 0.07 -0.02 -0.11 -0.20 0.08 0.05 55 8 0.01 0.04 0.01 -0.12 0.02 -0.00 0.24 0.00 0.01 56 1 0.02 -0.02 -0.06 -0.07 -0.06 -0.02 -0.03 -0.09 -0.02 57 8 0.03 -0.01 -0.07 0.21 -0.03 -0.26 0.04 0.01 -0.03 58 1 -0.08 -0.24 -0.00 -0.07 -0.08 -0.02 -0.02 -0.19 -0.03 31 32 33 A A A Frequencies -- 411.7269 414.6114 417.3518 Red. masses -- 2.8828 2.8609 2.8900 Frc consts -- 0.2879 0.2898 0.2966 IR Inten -- 2.8163 0.2904 0.4967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.01 2 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 3 1 0.01 -0.00 -0.01 -0.02 0.00 -0.03 0.01 0.00 0.01 4 1 0.01 -0.01 0.00 -0.02 -0.03 -0.01 0.01 0.01 0.00 5 1 0.01 0.00 -0.01 -0.02 -0.05 0.00 0.01 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 7 1 0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.01 0.00 0.01 8 1 0.01 -0.01 -0.00 0.00 0.05 -0.00 0.00 -0.02 0.00 9 1 0.01 0.01 0.00 -0.00 0.03 -0.01 0.00 -0.01 0.01 10 6 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 11 1 -0.00 -0.00 -0.01 0.03 -0.01 -0.01 -0.02 0.00 -0.00 12 1 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.01 -0.00 0.00 13 1 0.00 -0.00 -0.01 0.04 -0.01 0.00 -0.01 -0.00 0.00 14 7 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.00 -0.01 0.17 -0.04 -0.11 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 -0.16 0.04 0.11 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 21 6 0.02 -0.00 -0.01 0.17 -0.04 -0.10 0.00 -0.00 -0.00 22 6 -0.01 0.01 0.01 -0.16 0.04 0.11 -0.01 0.00 0.00 23 1 -0.03 0.01 0.02 -0.36 0.08 0.24 -0.01 0.00 0.00 24 1 0.04 -0.01 -0.03 0.37 -0.09 -0.23 0.01 -0.00 -0.01 25 1 -0.01 -0.00 0.01 -0.02 0.01 0.02 -0.00 -0.00 -0.00 26 1 -0.03 0.01 0.02 -0.36 0.09 0.23 -0.01 0.00 0.01 27 1 0.05 -0.00 -0.02 0.39 -0.09 -0.24 0.01 -0.00 -0.01 28 7 -0.01 -0.02 0.01 -0.01 0.01 -0.03 -0.00 0.00 0.00 29 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 31 6 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.18 0.11 0.04 32 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.17 -0.10 -0.04 33 6 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 34 6 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.17 0.10 0.04 35 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.17 -0.11 -0.04 36 1 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.39 -0.25 -0.08 37 1 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.36 0.22 0.08 38 1 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.00 39 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.40 -0.24 -0.09 40 1 0.02 0.02 0.00 -0.01 -0.01 0.00 0.36 0.22 0.07 41 1 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.02 0.01 -0.04 42 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.03 0.02 43 6 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 44 6 0.01 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 45 6 -0.08 0.12 0.17 0.01 -0.01 -0.01 0.00 -0.01 -0.01 46 6 0.05 -0.10 -0.14 0.00 0.01 0.01 -0.00 0.00 0.01 47 6 0.01 -0.02 -0.03 0.00 0.01 0.01 -0.00 0.00 0.00 48 6 -0.07 0.12 0.17 0.01 -0.01 -0.02 0.00 -0.01 -0.01 49 6 0.05 -0.10 -0.14 -0.00 0.00 0.01 -0.00 0.00 0.01 50 1 0.12 -0.22 -0.32 -0.00 0.01 0.02 -0.00 0.01 0.01 51 1 -0.16 0.27 0.37 0.01 -0.03 -0.04 0.01 -0.02 -0.02 52 1 0.02 -0.05 -0.06 -0.00 0.02 0.01 -0.00 0.01 0.01 53 1 0.13 -0.22 -0.31 -0.00 0.02 0.02 -0.00 0.01 0.01 54 1 -0.18 0.28 0.38 0.03 -0.03 -0.04 0.01 -0.01 -0.02 55 8 0.03 0.01 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 56 1 -0.02 -0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 57 8 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 58 1 -0.01 -0.03 0.00 -0.03 -0.05 0.01 0.01 -0.01 -0.00 34 35 36 A A A Frequencies -- 425.5458 441.0390 457.2023 Red. masses -- 2.8398 2.6740 2.2831 Frc consts -- 0.3030 0.3065 0.2812 IR Inten -- 0.9689 11.7378 23.2546 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.12 0.08 -0.02 -0.08 -0.04 -0.11 0.03 2 6 -0.09 -0.11 0.01 -0.04 0.06 -0.00 -0.00 -0.09 0.12 3 1 -0.19 0.03 -0.17 -0.13 0.04 0.08 -0.00 -0.15 0.23 4 1 -0.17 -0.11 -0.06 -0.08 0.25 -0.08 0.02 -0.01 0.12 5 1 -0.19 -0.37 0.11 -0.11 0.00 0.10 0.01 -0.02 0.12 6 6 -0.03 0.14 -0.00 -0.06 -0.03 0.02 -0.01 -0.07 -0.10 7 1 -0.18 0.03 -0.16 -0.13 0.05 0.11 -0.02 -0.19 -0.25 8 1 -0.02 0.42 0.05 -0.10 0.07 0.11 0.02 -0.03 -0.15 9 1 -0.10 0.16 -0.08 -0.17 -0.21 -0.03 0.04 0.08 -0.10 10 6 0.20 -0.04 0.04 0.03 -0.00 0.09 0.01 0.06 -0.03 11 1 0.28 -0.07 0.01 -0.11 0.03 0.12 0.22 0.11 0.04 12 1 0.10 -0.03 -0.07 0.17 -0.03 0.24 -0.01 0.16 -0.08 13 1 0.29 -0.07 0.03 -0.09 0.02 0.12 -0.10 0.16 -0.12 14 7 -0.03 0.02 -0.01 0.08 -0.04 -0.08 -0.01 0.08 0.01 15 6 -0.05 -0.01 -0.10 0.07 -0.01 -0.01 0.01 0.15 -0.02 16 6 -0.00 -0.02 -0.04 0.12 0.00 -0.00 0.01 0.08 0.01 17 6 0.03 -0.00 -0.03 0.08 -0.03 -0.03 0.02 -0.04 -0.01 18 6 -0.02 0.00 0.03 -0.03 0.01 -0.01 -0.02 -0.03 -0.01 19 6 0.01 -0.01 0.02 -0.06 0.02 -0.01 -0.03 0.01 -0.01 20 6 0.05 -0.01 0.01 0.03 -0.01 -0.08 0.02 0.01 -0.03 21 6 -0.02 0.01 0.04 -0.04 -0.00 -0.00 -0.00 -0.00 0.01 22 6 0.01 0.01 0.01 -0.04 -0.02 0.01 -0.02 -0.04 0.02 23 1 0.01 0.01 0.02 -0.11 0.00 0.03 -0.04 -0.04 0.05 24 1 -0.08 0.02 0.05 -0.08 0.02 0.05 -0.00 0.02 0.05 25 1 0.08 -0.02 -0.01 0.09 -0.02 -0.12 0.04 0.02 -0.04 26 1 0.00 -0.00 0.02 -0.12 0.03 0.04 -0.08 0.03 -0.01 27 1 -0.06 0.02 0.08 -0.10 -0.00 -0.01 -0.06 -0.04 -0.02 28 7 0.00 -0.02 0.03 0.09 0.04 0.03 0.05 -0.01 0.05 29 6 -0.01 -0.01 0.01 -0.04 -0.04 -0.05 0.01 -0.01 0.02 30 6 0.00 -0.00 -0.00 0.02 0.03 0.02 0.02 0.00 0.01 31 6 0.01 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.00 32 6 -0.01 0.00 -0.00 -0.01 -0.02 0.00 -0.01 0.01 -0.00 33 6 -0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.02 -0.01 34 6 0.01 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 35 6 -0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 36 1 -0.02 -0.01 -0.01 -0.06 -0.00 0.01 -0.02 0.00 -0.01 37 1 0.02 0.01 0.00 -0.06 -0.01 -0.03 -0.02 -0.01 -0.00 38 1 -0.01 0.00 -0.00 0.06 0.03 -0.00 0.01 0.02 -0.00 39 1 -0.02 -0.01 -0.00 -0.03 -0.04 -0.00 -0.02 -0.01 -0.00 40 1 0.02 0.02 -0.00 -0.05 -0.04 0.02 -0.02 0.01 -0.01 41 1 -0.01 -0.00 -0.00 -0.06 -0.12 -0.36 0.00 -0.02 -0.03 42 1 -0.02 -0.00 0.02 -0.28 -0.18 0.11 -0.04 -0.02 0.04 43 6 0.00 -0.01 0.01 0.02 0.05 0.04 0.03 -0.00 0.01 44 6 0.00 -0.00 -0.01 -0.01 0.05 0.07 0.00 0.02 0.01 45 6 -0.01 0.01 -0.00 -0.00 -0.02 0.01 -0.01 -0.01 0.00 46 6 -0.01 0.00 0.00 0.01 -0.04 -0.03 -0.01 -0.02 -0.00 47 6 0.00 -0.01 -0.01 -0.05 0.02 0.04 -0.02 -0.01 0.01 48 6 0.00 0.01 0.00 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 49 6 -0.00 0.01 -0.00 -0.00 -0.02 -0.03 -0.01 0.01 -0.01 50 1 -0.00 0.02 0.01 0.01 -0.09 -0.09 -0.01 -0.01 -0.02 51 1 0.00 0.01 0.01 0.01 -0.03 -0.05 0.01 -0.00 -0.01 52 1 0.01 -0.01 -0.01 -0.07 0.05 0.08 -0.02 -0.01 0.01 53 1 -0.01 0.00 0.01 0.04 -0.07 -0.10 -0.00 -0.02 -0.01 54 1 -0.01 0.01 0.01 -0.01 -0.03 -0.01 -0.03 -0.01 -0.01 55 8 0.01 0.01 0.00 -0.02 0.01 -0.01 0.01 -0.03 -0.01 56 1 -0.01 -0.02 -0.03 0.16 0.01 -0.01 -0.06 0.08 0.14 57 8 -0.10 0.02 -0.08 -0.05 0.02 0.06 0.02 -0.03 -0.04 58 1 -0.18 -0.07 0.05 0.11 0.04 -0.09 0.11 0.65 -0.00 37 38 39 A A A Frequencies -- 471.6125 476.7114 497.5511 Red. masses -- 2.7249 1.8152 2.7117 Frc consts -- 0.3571 0.2430 0.3955 IR Inten -- 24.4779 82.1660 4.0931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 0.00 0.06 0.01 -0.10 0.06 0.09 2 6 0.02 -0.02 -0.01 0.01 0.03 -0.07 0.03 -0.04 -0.01 3 1 0.06 0.00 -0.07 0.05 0.08 -0.18 0.13 -0.00 -0.13 4 1 0.03 -0.12 0.03 0.01 -0.08 -0.04 0.07 -0.28 0.09 5 1 0.05 0.00 -0.06 0.02 -0.00 -0.10 0.11 0.02 -0.14 6 6 0.03 0.03 0.01 0.01 0.06 0.07 0.05 0.07 0.03 7 1 0.06 0.01 -0.02 0.01 0.12 0.13 0.13 0.02 -0.02 8 1 0.04 -0.02 -0.03 0.01 0.04 0.07 0.08 -0.06 -0.06 9 1 0.08 0.10 0.03 0.00 0.00 0.07 0.17 0.21 0.09 10 6 -0.02 -0.00 -0.03 -0.00 -0.03 -0.01 -0.08 -0.00 -0.07 11 1 0.01 -0.03 -0.06 -0.07 -0.05 -0.05 -0.01 -0.04 -0.12 12 1 -0.09 -0.01 -0.10 -0.04 -0.06 -0.04 -0.21 -0.01 -0.20 13 1 0.05 -0.03 -0.04 0.10 -0.08 0.02 0.06 -0.05 -0.08 14 7 -0.03 0.01 0.04 -0.06 -0.20 0.02 -0.05 0.00 0.09 15 6 -0.03 -0.01 0.00 -0.00 0.02 -0.00 -0.03 -0.00 0.02 16 6 -0.01 -0.01 -0.00 -0.00 0.03 0.00 0.07 0.02 -0.02 17 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.13 -0.04 -0.07 18 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 0.02 20 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.07 -0.01 -0.07 21 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.01 0.03 22 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 23 1 0.01 0.00 -0.00 -0.01 -0.02 0.02 -0.11 0.00 0.06 24 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.17 0.05 0.12 25 1 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.12 -0.02 -0.11 26 1 0.01 -0.00 -0.00 -0.03 0.01 0.00 -0.17 0.05 0.09 27 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.12 0.01 0.04 28 7 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.09 0.04 -0.03 29 6 0.03 0.03 -0.03 0.00 -0.00 0.01 0.02 -0.04 -0.04 30 6 0.22 0.15 0.05 0.00 -0.00 0.00 -0.06 -0.04 0.01 31 6 -0.05 -0.03 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 32 6 -0.09 -0.07 -0.02 -0.00 0.00 0.00 0.02 0.02 0.01 33 6 0.16 0.08 0.04 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 34 6 -0.10 -0.07 -0.02 -0.00 0.00 -0.00 0.02 0.03 -0.01 35 6 -0.04 -0.02 0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 36 1 -0.25 -0.15 -0.04 -0.00 0.00 -0.00 0.04 0.07 0.02 37 1 -0.32 -0.19 -0.07 -0.00 -0.00 0.00 0.08 0.07 -0.00 38 1 0.29 0.16 0.06 -0.00 0.01 -0.00 -0.06 -0.03 -0.03 39 1 -0.28 -0.19 -0.07 -0.00 0.00 -0.00 0.09 0.03 0.02 40 1 -0.23 -0.15 -0.04 -0.00 0.00 -0.00 0.04 0.04 0.03 41 1 -0.11 0.09 -0.32 0.01 -0.01 0.00 0.07 -0.12 -0.10 42 1 -0.12 -0.20 0.12 -0.00 0.00 0.01 -0.05 -0.06 -0.01 43 6 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.06 0.03 0.01 44 6 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.06 0.07 45 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 46 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.02 47 6 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.06 0.01 0.04 48 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.04 49 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 50 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.06 -0.07 51 1 -0.01 0.01 0.01 -0.00 0.00 0.01 0.04 -0.05 -0.09 52 1 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.07 0.03 0.07 53 1 -0.00 0.01 0.00 -0.00 0.00 0.01 0.04 -0.07 -0.09 54 1 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.02 -0.05 -0.04 55 8 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.01 56 1 -0.01 -0.01 -0.01 -0.02 0.03 0.04 0.11 0.04 0.02 57 8 0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.01 -0.02 0.01 58 1 -0.08 -0.14 0.05 0.19 0.87 -0.01 -0.16 -0.39 0.10 40 41 42 A A A Frequencies -- 535.4448 579.0033 597.8004 Red. masses -- 3.8424 4.0133 4.6972 Frc consts -- 0.6491 0.7927 0.9890 IR Inten -- 18.9032 32.7832 3.1128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.01 0.02 -0.00 0.02 0.01 -0.02 2 6 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 0.03 -0.03 3 1 0.00 -0.02 0.03 0.01 0.04 -0.06 0.01 0.04 -0.04 4 1 0.01 0.00 0.02 -0.00 -0.02 -0.02 -0.00 0.02 -0.03 5 1 0.01 0.01 0.01 0.00 0.00 -0.03 0.00 0.02 -0.03 6 6 0.00 -0.02 -0.01 0.00 0.03 0.02 -0.00 0.00 0.01 7 1 0.01 -0.03 -0.03 -0.01 0.05 0.05 -0.02 0.04 0.05 8 1 0.01 -0.03 -0.03 -0.01 0.04 0.05 -0.02 0.02 0.04 9 1 0.02 0.01 -0.00 -0.03 -0.03 0.01 -0.04 -0.06 -0.01 10 6 -0.02 0.01 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 11 1 -0.00 0.02 0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 12 1 -0.00 0.02 0.01 0.00 -0.03 -0.00 0.04 -0.03 0.04 13 1 -0.04 0.02 -0.01 0.04 -0.03 0.02 0.02 -0.02 0.03 14 7 0.02 0.02 0.02 -0.03 -0.05 -0.01 -0.01 -0.05 0.01 15 6 0.01 -0.01 0.04 0.01 0.11 -0.04 0.02 0.12 0.01 16 6 0.01 -0.05 -0.01 0.05 0.18 0.05 -0.01 0.15 0.00 17 6 0.19 -0.03 -0.12 -0.05 -0.03 0.08 0.01 -0.04 -0.02 18 6 0.03 0.02 -0.01 -0.03 -0.04 0.02 0.01 -0.06 0.01 19 6 -0.08 0.03 0.07 0.03 0.03 -0.04 -0.00 0.02 0.01 20 6 0.12 -0.03 -0.07 -0.07 0.04 -0.01 0.03 0.02 -0.00 21 6 -0.09 0.03 0.04 0.03 -0.01 -0.03 -0.01 0.03 -0.00 22 6 0.02 0.02 -0.02 -0.04 -0.08 0.01 -0.01 -0.04 -0.02 23 1 -0.15 0.07 0.07 0.02 -0.10 -0.01 -0.03 -0.06 0.04 24 1 -0.32 0.07 0.16 0.16 0.00 -0.02 -0.04 0.06 0.04 25 1 0.17 -0.06 -0.11 -0.08 0.04 -0.01 0.01 0.00 0.01 26 1 -0.29 0.07 0.22 0.12 0.02 -0.11 -0.06 0.05 -0.00 27 1 -0.12 0.06 0.10 -0.02 -0.08 -0.07 -0.04 -0.06 0.02 28 7 -0.08 0.02 -0.02 0.09 0.10 0.09 -0.00 0.07 -0.04 29 6 -0.05 0.08 -0.02 -0.03 0.12 -0.05 0.05 -0.17 0.19 30 6 -0.02 0.04 -0.03 -0.06 0.06 -0.05 0.11 -0.15 0.08 31 6 0.02 -0.03 -0.03 0.02 -0.04 -0.04 -0.03 0.06 0.05 32 6 0.02 -0.03 -0.01 0.04 -0.04 -0.01 -0.07 0.09 0.03 33 6 0.03 -0.05 0.04 0.02 -0.09 0.05 -0.07 0.18 -0.09 34 6 -0.01 -0.01 0.04 -0.01 0.02 0.06 0.05 -0.06 -0.12 35 6 -0.01 0.00 0.03 -0.04 0.02 0.04 0.09 -0.08 -0.13 36 1 0.03 -0.05 0.03 0.05 -0.02 0.05 -0.02 0.03 -0.13 37 1 -0.01 0.01 0.01 0.03 0.09 0.01 0.03 -0.19 0.04 38 1 0.03 -0.05 0.04 0.04 -0.09 0.03 -0.10 0.19 -0.05 39 1 -0.00 0.01 -0.01 0.04 0.05 -0.00 -0.04 -0.05 0.02 40 1 0.03 -0.05 0.02 0.07 -0.06 0.04 -0.09 0.14 -0.13 41 1 -0.06 0.12 0.03 -0.01 0.07 -0.12 0.06 -0.23 0.09 42 1 -0.01 0.11 -0.05 -0.15 0.16 -0.01 0.02 -0.24 0.23 43 6 -0.12 0.01 -0.05 0.06 0.06 -0.00 -0.06 0.07 -0.01 44 6 0.02 -0.15 -0.13 0.10 -0.06 -0.09 0.01 -0.07 -0.05 45 6 0.03 -0.01 -0.02 0.05 -0.06 0.01 0.02 -0.03 -0.02 46 6 0.00 0.09 0.05 -0.00 0.01 0.08 -0.01 0.04 0.02 47 6 0.10 -0.02 -0.09 -0.02 -0.08 -0.08 0.04 -0.01 -0.05 48 6 -0.01 0.02 0.08 -0.05 0.04 0.04 -0.01 0.01 0.04 49 6 0.03 -0.07 0.03 -0.00 -0.03 -0.04 0.02 -0.06 0.01 50 1 -0.01 0.05 0.16 -0.09 0.00 0.10 -0.01 0.01 0.09 51 1 -0.15 0.13 0.22 -0.10 0.15 0.21 -0.11 0.09 0.14 52 1 0.11 -0.03 -0.14 -0.03 -0.06 -0.10 0.03 0.00 -0.04 53 1 -0.08 0.19 0.21 -0.03 0.18 0.22 -0.06 0.13 0.14 54 1 0.06 0.08 0.12 -0.03 0.02 0.10 0.03 0.03 0.08 55 8 -0.09 0.03 0.03 -0.08 -0.12 -0.02 -0.10 0.04 0.03 56 1 0.03 -0.04 0.01 0.07 0.19 0.14 -0.03 0.16 0.11 57 8 0.00 0.03 0.06 0.00 -0.07 -0.05 -0.00 -0.06 0.01 58 1 0.10 0.22 0.00 -0.16 -0.49 0.01 -0.08 -0.39 0.01 43 44 45 A A A Frequencies -- 617.9129 632.5697 634.5416 Red. masses -- 3.6558 6.4286 6.2160 Frc consts -- 0.8224 1.5156 1.4746 IR Inten -- 26.1209 0.1379 2.4629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 -0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 -0.06 0.06 0.00 -0.00 0.00 -0.00 -0.01 0.01 3 1 0.01 -0.06 0.04 0.00 -0.00 0.00 0.01 -0.01 0.01 4 1 0.01 -0.11 0.09 0.00 -0.00 0.00 0.00 -0.03 0.02 5 1 0.01 -0.04 0.03 0.00 0.00 -0.00 0.01 -0.01 0.00 6 6 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.05 -0.02 -0.05 0.00 0.00 -0.00 0.01 -0.00 -0.01 8 1 0.04 -0.01 -0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.01 9 1 0.08 0.16 0.05 0.00 0.00 0.00 0.02 0.04 0.01 10 6 -0.06 0.01 -0.03 -0.00 0.00 -0.00 -0.02 0.00 -0.01 11 1 0.02 0.00 -0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.01 12 1 -0.13 0.04 -0.10 -0.00 0.00 -0.00 -0.03 0.01 -0.02 13 1 -0.02 0.01 -0.06 -0.00 0.00 -0.00 -0.01 0.00 -0.01 14 7 0.01 0.06 -0.02 0.00 0.00 0.00 0.01 0.01 -0.00 15 6 0.00 -0.15 -0.05 0.00 -0.00 0.00 0.01 -0.03 -0.01 16 6 0.15 -0.13 0.01 0.00 0.00 -0.01 0.04 -0.01 -0.02 17 6 -0.01 0.04 0.11 -0.00 -0.00 -0.00 -0.00 0.04 0.01 18 6 -0.03 0.11 0.01 -0.00 -0.00 0.00 -0.03 0.05 -0.05 19 6 0.04 0.02 -0.05 -0.00 -0.00 -0.00 -0.03 -0.05 -0.05 20 6 -0.12 -0.00 -0.03 0.00 0.00 0.00 -0.02 -0.03 0.01 21 6 0.03 -0.09 -0.02 0.00 0.00 -0.00 0.03 -0.06 0.05 22 6 -0.03 -0.00 0.05 -0.00 0.00 -0.00 0.03 0.05 0.05 23 1 0.05 0.03 -0.12 0.00 -0.00 0.00 0.04 0.06 0.00 24 1 0.24 -0.11 -0.10 0.00 0.00 -0.00 0.04 -0.09 0.01 25 1 -0.07 0.01 -0.06 0.00 0.00 0.00 0.01 0.06 -0.01 26 1 0.25 -0.08 -0.07 0.00 -0.00 -0.01 0.01 -0.08 -0.04 27 1 0.07 0.06 -0.10 0.00 -0.00 0.00 0.02 0.07 -0.04 28 7 0.09 0.04 0.01 0.00 0.01 -0.00 0.01 0.03 -0.04 29 6 0.06 -0.05 -0.04 0.01 -0.00 -0.01 -0.00 -0.02 0.03 30 6 -0.01 -0.04 0.04 -0.03 0.02 0.05 0.07 -0.07 -0.09 31 6 -0.05 0.03 0.04 -0.08 0.11 0.03 0.14 -0.22 -0.04 32 6 0.00 0.03 -0.01 0.00 0.05 -0.14 -0.01 -0.09 0.29 33 6 -0.03 0.01 -0.04 0.02 -0.03 -0.05 -0.06 0.08 0.09 34 6 0.04 -0.03 -0.03 0.08 -0.12 -0.03 -0.16 0.22 0.05 35 6 -0.00 -0.03 0.02 -0.00 -0.05 0.13 0.01 0.08 -0.28 36 1 0.01 0.05 0.03 -0.03 0.01 0.13 0.08 -0.01 -0.28 37 1 0.10 0.00 -0.01 0.08 -0.07 -0.10 -0.13 0.13 0.21 38 1 -0.03 0.04 -0.00 -0.05 0.03 0.10 0.09 -0.04 -0.21 39 1 0.09 0.01 -0.00 0.05 -0.01 -0.14 -0.07 0.02 0.30 40 1 -0.01 0.06 0.04 -0.07 0.07 0.09 0.14 -0.11 -0.19 41 1 0.09 -0.15 -0.22 0.01 -0.01 -0.02 -0.00 -0.06 -0.06 42 1 -0.11 -0.13 0.07 -0.01 -0.01 -0.00 -0.06 -0.06 0.06 43 6 -0.06 0.08 0.01 -0.01 -0.01 0.05 0.00 0.02 0.01 44 6 0.01 -0.06 -0.03 -0.04 0.08 -0.10 -0.00 0.04 -0.05 45 6 0.02 -0.05 -0.01 0.12 0.23 -0.12 0.06 0.09 -0.05 46 6 -0.02 0.04 0.02 0.27 -0.04 0.16 0.12 -0.02 0.08 47 6 0.03 -0.01 -0.06 0.05 -0.10 0.08 0.01 -0.05 0.02 48 6 -0.01 0.03 0.03 -0.13 -0.25 0.14 -0.07 -0.10 0.06 49 6 0.04 -0.06 0.00 -0.25 0.04 -0.14 -0.11 0.01 -0.07 50 1 -0.01 -0.01 0.09 -0.16 0.16 -0.17 -0.08 0.06 -0.07 51 1 -0.11 0.11 0.14 0.01 -0.23 0.21 -0.01 -0.07 0.12 52 1 0.02 -0.00 -0.03 -0.07 0.16 -0.17 -0.04 0.06 -0.08 53 1 -0.06 0.14 0.14 0.16 -0.15 0.22 0.07 -0.04 0.13 54 1 0.02 0.02 0.09 -0.03 0.24 -0.16 -0.02 0.10 -0.05 55 8 -0.09 0.06 0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.00 56 1 0.26 -0.13 -0.12 0.00 0.00 -0.01 0.08 -0.01 -0.06 57 8 -0.02 0.07 -0.04 -0.00 0.00 0.00 -0.01 0.02 0.00 58 1 0.03 0.35 -0.01 0.00 -0.00 0.00 0.01 0.07 0.00 46 47 48 A A A Frequencies -- 636.0292 657.9319 683.8375 Red. masses -- 6.2862 5.2298 6.0382 Frc consts -- 1.4983 1.3338 1.6636 IR Inten -- 2.2122 10.5794 12.3649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.02 0.01 0.01 2 6 0.00 0.02 -0.02 -0.00 -0.02 0.02 -0.00 -0.01 0.01 3 1 0.00 0.02 -0.02 0.01 -0.03 0.02 0.03 -0.00 -0.02 4 1 -0.00 0.02 -0.02 0.01 -0.04 0.04 0.01 -0.08 0.04 5 1 0.00 0.02 -0.02 0.02 0.00 -0.01 0.02 -0.00 -0.03 6 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.03 0.02 7 1 -0.01 0.01 0.02 0.03 -0.02 -0.03 0.02 0.04 0.03 8 1 -0.01 0.00 0.02 0.02 -0.04 -0.04 0.01 0.02 0.02 9 1 -0.02 -0.05 -0.01 0.05 0.07 0.03 0.02 0.04 0.03 10 6 0.02 -0.00 0.01 -0.05 0.01 -0.02 -0.04 0.01 -0.02 11 1 -0.01 -0.00 0.01 -0.05 0.02 -0.01 -0.05 0.00 -0.02 12 1 0.03 -0.01 0.03 -0.04 0.02 -0.01 -0.05 -0.00 -0.02 13 1 0.01 -0.01 0.02 -0.07 0.02 -0.02 -0.03 -0.00 -0.01 14 7 -0.01 -0.03 0.01 0.07 0.04 0.04 0.03 -0.06 0.01 15 6 0.01 0.08 0.01 0.04 -0.14 0.01 0.09 0.18 -0.04 16 6 -0.04 0.08 -0.01 0.00 0.01 -0.19 0.07 0.06 -0.07 17 6 0.02 0.12 -0.04 -0.14 -0.01 -0.19 -0.03 -0.00 -0.07 18 6 -0.08 0.16 -0.21 -0.07 -0.20 0.00 -0.07 -0.07 0.01 19 6 -0.19 -0.23 -0.19 -0.02 -0.16 0.00 0.01 -0.08 -0.05 20 6 0.01 -0.13 0.02 0.11 0.01 0.21 -0.00 0.01 0.10 21 6 0.09 -0.21 0.23 0.03 0.17 -0.03 0.05 0.04 -0.02 22 6 0.17 0.18 0.16 -0.02 0.13 -0.04 -0.04 0.05 0.01 23 1 0.08 0.25 0.10 0.11 -0.00 0.12 -0.00 0.01 0.07 24 1 -0.06 -0.28 0.15 -0.01 0.06 -0.23 0.09 -0.01 -0.13 25 1 0.06 0.28 0.01 0.14 -0.01 0.19 -0.00 0.04 0.10 26 1 -0.19 -0.28 -0.07 -0.04 -0.04 -0.26 0.06 -0.05 -0.18 27 1 -0.02 0.24 -0.08 0.07 -0.13 0.09 -0.03 -0.04 0.04 28 7 0.00 0.02 0.01 0.05 0.04 0.07 0.12 -0.10 0.09 29 6 -0.00 0.01 0.02 -0.01 0.01 0.03 0.12 -0.02 -0.15 30 6 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.01 0.03 -0.01 31 6 -0.03 0.05 0.01 -0.01 0.00 -0.00 -0.02 -0.03 0.01 32 6 -0.00 0.03 -0.07 0.01 0.01 -0.01 0.03 -0.02 0.02 33 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.04 0.00 34 6 0.04 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.02 35 6 0.00 -0.03 0.06 -0.01 -0.02 0.00 -0.06 0.03 0.02 36 1 -0.01 -0.00 0.05 0.01 0.00 0.01 0.00 0.05 0.04 37 1 0.03 -0.04 -0.04 0.05 0.01 0.01 0.07 0.16 -0.01 38 1 -0.03 0.02 0.05 -0.01 0.01 0.01 0.05 -0.04 -0.04 39 1 0.01 -0.00 -0.07 0.04 0.02 -0.00 0.12 0.05 0.04 40 1 -0.04 0.03 0.03 -0.00 0.01 -0.00 0.03 -0.02 0.05 41 1 0.00 0.00 0.02 -0.00 -0.05 -0.12 0.11 -0.05 -0.26 42 1 -0.01 0.02 0.02 -0.15 -0.01 0.10 -0.04 -0.05 -0.06 43 6 0.02 0.01 0.01 0.04 0.05 0.09 -0.07 -0.06 0.03 44 6 0.03 -0.00 0.00 0.08 0.02 -0.01 -0.19 -0.10 -0.01 45 6 0.00 -0.04 0.02 0.04 -0.07 0.01 -0.11 0.10 -0.11 46 6 -0.03 -0.00 0.00 -0.01 -0.02 0.06 -0.08 0.10 -0.13 47 6 -0.02 -0.01 -0.02 -0.05 -0.06 -0.05 0.19 0.11 0.02 48 6 0.01 0.04 -0.02 -0.02 0.08 -0.01 0.03 -0.14 0.10 49 6 0.03 0.00 -0.00 0.02 0.02 -0.07 0.01 -0.13 0.11 50 1 -0.00 -0.01 0.03 -0.05 0.01 0.03 0.12 0.03 0.07 51 1 -0.00 0.06 0.01 0.01 0.16 0.13 -0.19 -0.15 0.01 52 1 -0.01 -0.03 0.01 -0.06 -0.05 0.00 0.18 0.12 0.05 53 1 -0.01 0.05 0.02 -0.00 0.13 0.15 -0.24 -0.09 -0.05 54 1 -0.01 -0.03 0.03 -0.05 -0.02 0.05 0.04 0.14 -0.01 55 8 -0.02 -0.03 -0.01 -0.05 -0.04 -0.02 0.04 0.11 0.01 56 1 -0.09 0.07 0.01 0.09 0.00 -0.38 -0.10 0.05 0.03 57 8 0.00 -0.03 0.01 -0.04 0.07 0.08 -0.04 -0.06 0.03 58 1 -0.02 -0.14 0.01 0.12 0.19 0.03 -0.03 -0.24 0.02 49 50 51 A A A Frequencies -- 710.5187 714.8060 715.7389 Red. masses -- 1.6997 1.6885 2.0215 Frc consts -- 0.5056 0.5083 0.6101 IR Inten -- 75.4025 44.1573 86.3974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 3 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 4 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 5 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 8 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 14 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 15 6 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.01 16 6 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 17 6 0.00 -0.00 -0.00 -0.07 0.02 0.05 -0.03 0.01 0.01 18 6 -0.00 -0.00 0.00 0.05 -0.01 -0.03 0.01 -0.01 -0.01 19 6 0.00 -0.00 -0.00 -0.11 0.03 0.07 -0.04 0.01 0.02 20 6 -0.00 0.00 0.00 0.04 -0.01 -0.03 0.01 -0.00 -0.01 21 6 0.00 -0.00 -0.00 -0.10 0.02 0.07 -0.04 0.01 0.03 22 6 -0.00 0.00 0.00 0.05 -0.02 -0.03 0.02 -0.00 -0.01 23 1 -0.00 0.00 0.00 0.37 -0.09 -0.24 0.15 -0.04 -0.10 24 1 0.01 -0.00 -0.00 0.17 -0.04 -0.09 0.09 -0.02 -0.05 25 1 -0.00 0.00 0.00 0.48 -0.11 -0.30 0.20 -0.04 -0.12 26 1 0.00 -0.00 -0.01 0.17 -0.04 -0.11 0.09 -0.02 -0.06 27 1 -0.00 -0.00 0.00 0.40 -0.09 -0.26 0.17 -0.04 -0.11 28 7 -0.00 0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 29 6 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.01 30 6 -0.01 -0.00 -0.00 0.03 0.02 0.01 -0.09 -0.05 -0.02 31 6 0.01 0.01 -0.00 -0.03 -0.02 -0.01 0.09 0.06 0.02 32 6 -0.01 -0.01 -0.01 0.04 0.02 0.01 -0.12 -0.08 -0.03 33 6 0.01 0.00 0.00 -0.03 -0.02 -0.01 0.08 0.04 0.02 34 6 -0.01 -0.01 -0.00 0.04 0.03 0.01 -0.13 -0.08 -0.02 35 6 0.01 0.00 0.00 -0.03 -0.02 -0.01 0.07 0.05 0.02 36 1 0.04 0.02 0.01 -0.13 -0.08 -0.03 0.41 0.26 0.09 37 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.07 0.05 0.01 38 1 0.03 0.02 0.01 -0.14 -0.09 -0.03 0.46 0.28 0.10 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 0.03 0.00 40 1 0.03 0.02 0.00 -0.11 -0.07 -0.02 0.35 0.22 0.08 41 1 -0.00 -0.01 0.02 -0.00 0.01 -0.04 0.03 -0.05 0.06 42 1 -0.01 0.01 0.01 -0.00 -0.02 0.01 -0.01 0.05 -0.03 43 6 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 -0.00 0.01 44 6 0.03 -0.05 -0.07 -0.01 -0.00 -0.00 -0.01 0.00 0.01 45 6 -0.02 0.04 0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.01 46 6 0.05 -0.08 -0.10 -0.01 0.00 -0.01 -0.01 0.01 0.00 47 6 -0.02 0.03 0.05 0.01 0.00 -0.00 0.01 0.00 -0.00 48 6 0.04 -0.08 -0.11 0.00 -0.00 0.00 -0.00 0.00 0.02 49 6 -0.02 0.03 0.05 0.00 -0.00 -0.00 0.00 -0.01 0.00 50 1 -0.17 0.27 0.41 -0.01 0.02 0.03 0.02 -0.02 -0.03 51 1 -0.06 0.11 0.15 -0.02 0.02 0.03 -0.01 -0.01 -0.01 52 1 -0.20 0.34 0.45 -0.01 0.02 0.04 0.03 -0.03 -0.04 53 1 -0.05 0.11 0.14 -0.03 0.02 0.03 -0.01 -0.01 -0.01 54 1 -0.16 0.27 0.38 -0.02 0.02 0.02 0.02 -0.01 -0.03 55 8 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 56 1 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.01 -0.01 57 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 58 1 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.00 52 53 54 A A A Frequencies -- 737.2240 741.2798 755.5143 Red. masses -- 2.5628 1.9127 3.1893 Frc consts -- 0.8207 0.6193 1.0726 IR Inten -- 81.7938 36.3584 25.6225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.03 2 6 0.00 0.05 -0.04 -0.00 -0.03 0.03 -0.00 -0.13 0.10 3 1 0.00 0.06 -0.05 -0.00 -0.04 0.03 -0.02 -0.15 0.14 4 1 0.00 0.06 -0.05 -0.00 -0.04 0.03 -0.01 -0.09 0.08 5 1 0.00 0.05 -0.04 -0.00 -0.04 0.03 -0.02 -0.14 0.13 6 6 -0.02 -0.06 -0.03 0.01 0.04 0.02 0.05 0.14 0.07 7 1 -0.02 -0.06 -0.04 0.01 0.05 0.03 0.04 0.17 0.12 8 1 -0.02 -0.06 -0.03 0.01 0.04 0.03 0.04 0.17 0.11 9 1 -0.02 -0.06 -0.04 0.01 0.03 0.02 0.02 0.09 0.06 10 6 0.06 -0.01 0.03 -0.04 0.01 -0.02 -0.13 0.02 -0.07 11 1 0.08 -0.01 0.03 -0.05 0.01 -0.02 -0.18 0.03 -0.06 12 1 0.06 -0.01 0.02 -0.04 0.00 -0.01 -0.09 0.01 -0.03 13 1 0.08 -0.01 0.03 -0.05 0.01 -0.02 -0.18 0.03 -0.06 14 7 -0.05 0.02 0.04 0.03 -0.02 -0.03 0.08 -0.04 -0.10 15 6 -0.05 -0.00 0.03 0.04 0.03 -0.02 0.10 0.05 -0.05 16 6 -0.06 -0.02 0.02 0.02 0.00 -0.02 0.01 -0.00 -0.01 17 6 -0.01 0.00 0.02 0.01 -0.00 0.00 -0.01 0.00 0.02 18 6 0.03 0.01 -0.01 -0.00 0.01 0.01 0.02 0.02 0.00 19 6 0.01 0.01 0.01 0.01 0.01 -0.00 0.01 0.02 0.01 20 6 0.02 -0.01 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.03 21 6 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 22 6 0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.00 23 1 -0.06 0.00 0.04 -0.01 -0.01 0.01 -0.02 -0.01 0.01 24 1 -0.13 0.03 0.09 0.02 -0.01 0.01 -0.04 0.01 0.07 25 1 -0.13 0.01 0.07 -0.02 0.00 -0.01 -0.07 0.01 0.01 26 1 -0.13 0.04 0.12 0.02 0.00 0.01 -0.04 0.02 0.08 27 1 -0.07 0.03 0.05 -0.01 0.01 0.00 -0.02 0.02 0.01 28 7 0.00 -0.02 -0.05 -0.02 -0.01 -0.04 -0.09 0.01 -0.06 29 6 0.08 -0.01 -0.08 -0.05 -0.03 -0.00 -0.07 0.05 0.12 30 6 0.03 0.01 0.01 -0.08 -0.04 -0.02 0.08 0.05 0.02 31 6 -0.03 -0.02 0.02 0.06 0.04 0.00 -0.04 -0.03 -0.04 32 6 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.00 0.01 -0.02 33 6 -0.04 -0.02 -0.02 0.08 0.04 0.02 -0.07 -0.04 -0.01 34 6 -0.01 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.00 35 6 -0.04 -0.01 -0.00 0.06 0.05 0.02 -0.04 -0.05 -0.02 36 1 0.11 0.09 0.03 -0.16 -0.10 -0.02 0.09 0.02 0.00 37 1 0.23 0.16 0.04 -0.42 -0.24 -0.09 0.33 0.17 0.08 38 1 0.22 0.13 0.01 -0.34 -0.22 -0.07 0.26 0.18 0.09 39 1 0.23 0.11 0.07 -0.41 -0.24 -0.10 0.30 0.23 0.05 40 1 0.09 0.06 0.04 -0.12 -0.09 -0.03 0.07 0.05 -0.02 41 1 0.04 0.01 -0.15 0.03 -0.06 0.19 -0.16 0.12 -0.00 42 1 0.05 -0.09 -0.04 0.07 0.10 -0.10 -0.06 -0.06 0.16 43 6 0.02 -0.05 0.22 0.02 -0.04 0.14 0.03 -0.06 0.10 44 6 -0.02 0.04 0.06 -0.02 0.02 0.03 -0.00 0.00 0.00 45 6 0.01 -0.03 -0.07 -0.01 -0.01 -0.05 -0.01 0.01 -0.02 46 6 -0.03 0.00 0.00 -0.03 0.01 -0.01 -0.02 -0.00 -0.01 47 6 0.02 -0.05 -0.06 0.03 -0.03 -0.03 0.00 -0.01 0.00 48 6 0.02 0.04 -0.00 0.01 0.02 0.01 0.01 0.02 -0.01 49 6 0.03 -0.00 -0.08 0.01 -0.01 -0.04 0.00 0.02 -0.02 50 1 -0.03 0.10 0.07 -0.00 0.05 0.02 0.01 0.03 -0.02 51 1 -0.06 0.25 0.30 -0.04 0.13 0.16 0.03 0.02 0.01 52 1 -0.07 0.10 0.23 -0.02 0.05 0.13 0.01 -0.03 0.02 53 1 -0.16 0.20 0.30 -0.12 0.10 0.16 -0.03 -0.01 0.00 54 1 -0.08 0.08 0.07 -0.05 0.05 0.02 -0.02 0.01 -0.02 55 8 -0.00 0.03 -0.05 0.01 0.01 -0.04 0.03 -0.03 -0.04 56 1 -0.09 -0.02 0.04 0.00 -0.00 -0.00 0.01 -0.00 0.00 57 8 0.02 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 58 1 -0.04 0.02 0.04 0.02 -0.04 -0.03 0.09 -0.09 -0.11 55 56 57 A A A Frequencies -- 767.7493 774.8187 804.2086 Red. masses -- 5.7430 2.4605 3.2388 Frc consts -- 1.9945 0.8703 1.2342 IR Inten -- 4.8280 24.4185 17.0706 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.02 -0.02 0.01 0.02 -0.01 0.00 0.01 2 6 -0.00 -0.06 0.05 -0.00 0.05 -0.03 -0.00 0.01 -0.01 3 1 -0.01 -0.07 0.06 0.02 0.06 -0.07 0.01 0.02 -0.02 4 1 -0.01 -0.05 0.04 0.01 -0.00 -0.01 0.00 -0.01 0.00 5 1 -0.01 -0.07 0.06 0.02 0.06 -0.07 0.01 0.02 -0.02 6 6 0.03 0.07 0.04 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 7 1 0.01 0.11 0.08 -0.01 -0.06 -0.04 -0.00 -0.02 -0.02 8 1 0.01 0.10 0.08 -0.01 -0.06 -0.04 -0.00 -0.02 -0.02 9 1 -0.01 0.01 0.02 0.00 -0.02 -0.01 0.01 0.00 0.00 10 6 -0.06 0.01 -0.03 0.03 -0.00 0.02 0.00 -0.00 0.00 11 1 -0.09 0.01 -0.03 0.04 -0.01 0.02 0.01 -0.00 0.00 12 1 -0.03 -0.00 -0.01 0.02 -0.00 0.01 -0.00 -0.00 -0.00 13 1 -0.08 0.01 -0.02 0.05 -0.01 0.02 0.01 -0.00 0.00 14 7 0.02 -0.07 -0.05 -0.00 -0.02 0.05 0.01 -0.00 0.02 15 6 0.08 0.23 -0.03 0.01 0.08 0.00 0.01 0.01 -0.01 16 6 -0.05 -0.16 0.05 0.02 -0.05 -0.04 0.01 0.01 -0.02 17 6 -0.02 0.00 -0.00 0.18 -0.04 -0.11 -0.01 0.00 0.01 18 6 0.01 -0.00 -0.00 -0.08 0.04 0.06 0.01 0.00 0.00 19 6 -0.00 -0.01 0.01 0.02 0.01 -0.00 0.01 0.01 0.00 20 6 0.02 -0.01 0.02 -0.11 0.02 0.06 0.00 -0.00 -0.01 21 6 -0.01 0.04 -0.03 0.02 -0.01 -0.01 0.00 -0.01 0.00 22 6 0.00 0.04 -0.03 -0.08 0.02 0.06 0.00 -0.01 0.00 23 1 0.01 0.05 -0.04 0.00 0.01 -0.01 0.01 -0.01 0.01 24 1 -0.05 0.01 -0.07 0.45 -0.12 -0.28 -0.02 0.00 0.03 25 1 0.02 -0.05 0.02 0.34 -0.10 -0.23 -0.04 0.01 0.02 26 1 -0.01 -0.00 -0.00 0.48 -0.11 -0.26 -0.03 0.01 0.03 27 1 0.03 0.01 0.01 0.03 0.02 -0.01 -0.00 0.00 0.00 28 7 0.00 -0.17 0.06 -0.06 -0.01 -0.04 -0.01 0.02 -0.01 29 6 0.11 -0.07 -0.19 -0.04 0.01 0.05 0.00 0.09 -0.12 30 6 -0.00 -0.01 0.00 0.02 0.02 0.00 -0.02 -0.03 0.00 31 6 -0.01 0.00 0.05 -0.01 -0.01 -0.02 -0.01 0.01 0.10 32 6 -0.00 -0.02 0.04 -0.00 0.01 -0.02 -0.01 -0.02 0.11 33 6 0.00 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.06 -0.04 34 6 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.05 -0.06 -0.05 35 6 -0.01 0.02 0.02 -0.01 -0.01 -0.01 0.04 -0.04 -0.03 36 1 -0.01 0.05 0.03 0.01 -0.01 -0.00 0.03 0.01 -0.03 37 1 -0.02 0.04 -0.03 0.07 0.04 0.02 0.02 -0.14 0.03 38 1 0.03 -0.01 -0.06 0.06 0.04 0.03 -0.07 0.01 -0.07 39 1 0.02 -0.07 0.04 0.06 0.07 -0.00 -0.00 -0.18 0.10 40 1 -0.01 -0.00 0.05 0.01 0.00 -0.01 -0.04 0.02 0.08 41 1 0.10 0.01 -0.03 -0.07 0.04 0.05 -0.01 0.10 -0.10 42 1 0.18 -0.03 -0.24 0.00 -0.02 0.05 -0.05 0.14 -0.12 43 6 -0.16 0.03 -0.08 -0.01 -0.04 0.05 0.00 -0.05 0.22 44 6 0.07 0.04 0.01 0.01 0.01 0.00 0.08 -0.13 -0.17 45 6 0.10 -0.08 0.10 0.01 -0.00 0.01 -0.03 0.04 0.05 46 6 0.13 -0.07 0.10 0.01 -0.01 0.01 -0.01 -0.01 0.00 47 6 -0.12 -0.06 -0.02 -0.02 -0.01 0.00 -0.04 0.05 0.09 48 6 0.00 0.12 -0.09 0.01 0.03 -0.02 0.02 0.03 -0.02 49 6 0.01 0.10 -0.07 0.00 0.03 -0.02 -0.01 0.06 0.03 50 1 -0.07 0.05 -0.01 -0.01 0.02 -0.01 -0.03 0.06 0.05 51 1 0.17 0.16 0.02 0.05 0.04 0.00 0.19 -0.21 -0.34 52 1 -0.15 -0.01 0.01 -0.01 -0.02 0.02 0.15 -0.29 -0.32 53 1 0.26 0.12 0.08 0.02 0.01 0.01 0.15 -0.27 -0.36 54 1 0.02 -0.09 0.06 -0.01 -0.01 -0.00 -0.03 0.02 0.02 55 8 -0.09 0.14 0.06 0.01 0.00 -0.02 -0.04 0.01 -0.05 56 1 -0.29 -0.17 0.22 -0.00 -0.04 0.07 0.02 0.01 -0.02 57 8 -0.01 -0.07 0.01 -0.02 -0.02 0.01 -0.01 -0.00 -0.00 58 1 0.01 -0.18 -0.06 -0.02 -0.04 0.06 -0.01 -0.00 0.02 58 59 60 A A A Frequencies -- 810.4843 829.8707 857.8746 Red. masses -- 3.7566 4.0957 3.9398 Frc consts -- 1.4539 1.6619 1.7083 IR Inten -- 7.1000 14.8938 19.1535 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.05 0.02 0.10 0.05 -0.02 -0.04 2 6 0.01 -0.06 0.03 -0.02 0.10 -0.05 0.01 -0.03 0.00 3 1 -0.04 -0.08 0.09 0.08 0.15 -0.19 -0.02 -0.05 0.06 4 1 -0.01 0.04 -0.01 0.03 -0.13 0.05 -0.00 0.07 -0.03 5 1 -0.03 -0.08 0.10 0.07 0.14 -0.20 -0.02 -0.04 0.06 6 6 0.03 0.05 0.02 -0.05 -0.09 -0.03 0.02 0.02 0.01 7 1 0.00 0.09 0.07 -0.00 -0.18 -0.14 0.00 0.05 0.04 8 1 0.01 0.09 0.07 -0.01 -0.17 -0.15 0.01 0.06 0.04 9 1 -0.03 -0.02 -0.00 0.07 0.08 0.02 -0.02 -0.03 -0.01 10 6 -0.02 0.00 -0.02 -0.00 0.00 0.02 -0.04 0.00 -0.05 11 1 -0.04 0.01 -0.01 0.03 -0.00 0.02 -0.14 0.04 -0.01 12 1 0.01 -0.00 0.01 -0.04 0.00 -0.01 0.08 -0.01 0.08 13 1 -0.05 0.01 -0.02 0.03 -0.01 0.03 -0.16 0.03 -0.02 14 7 -0.03 0.01 -0.06 0.12 -0.05 0.13 0.06 0.02 0.07 15 6 -0.05 -0.05 0.05 0.16 0.10 -0.14 -0.02 -0.13 0.01 16 6 -0.04 0.03 0.06 0.07 -0.07 -0.15 -0.13 0.23 -0.20 17 6 0.07 -0.02 -0.05 -0.09 0.02 0.05 0.03 0.00 -0.06 18 6 -0.03 -0.01 0.01 0.03 0.03 0.00 -0.01 0.05 0.04 19 6 -0.01 -0.02 -0.01 0.03 0.05 0.02 0.03 0.10 0.06 20 6 -0.03 0.01 0.03 0.03 -0.01 -0.05 -0.05 0.03 -0.04 21 6 -0.00 0.02 -0.01 0.01 -0.05 0.02 0.06 -0.14 0.08 22 6 -0.02 0.02 0.01 0.02 -0.05 0.00 0.02 -0.15 0.03 23 1 -0.03 0.02 0.02 0.04 -0.05 -0.04 -0.23 -0.10 0.19 24 1 0.12 -0.03 -0.11 -0.13 0.03 0.19 0.02 -0.01 0.32 25 1 0.16 -0.03 -0.09 -0.23 0.05 0.11 0.07 0.05 -0.11 26 1 0.13 -0.04 -0.13 -0.11 0.06 0.18 0.32 -0.00 -0.03 27 1 -0.03 -0.00 0.02 0.08 0.01 -0.05 0.13 0.00 -0.08 28 7 -0.02 0.01 0.04 -0.04 -0.03 0.05 -0.00 -0.07 0.07 29 6 -0.06 0.16 -0.15 -0.11 0.11 0.01 0.05 -0.07 -0.08 30 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.02 0.01 0.00 31 6 -0.03 0.01 0.15 -0.01 0.00 0.05 0.00 0.01 0.01 32 6 -0.02 -0.02 0.17 -0.01 -0.01 0.07 0.01 -0.00 0.00 33 6 -0.03 0.08 -0.06 -0.02 0.03 -0.02 -0.01 -0.01 -0.01 34 6 0.08 -0.11 -0.08 0.04 -0.06 -0.03 -0.02 0.02 0.01 35 6 0.05 -0.07 -0.05 0.03 -0.04 -0.03 -0.02 0.01 0.02 36 1 0.03 -0.00 -0.06 0.01 -0.02 -0.03 -0.00 0.02 0.02 37 1 0.11 -0.19 0.06 0.08 -0.09 0.04 0.05 0.09 -0.01 38 1 -0.03 0.07 -0.07 0.00 0.05 0.00 0.07 0.02 -0.02 39 1 0.08 -0.22 0.18 0.04 -0.07 0.07 -0.00 -0.01 -0.00 40 1 -0.06 0.03 0.12 -0.03 0.00 0.04 -0.07 -0.04 -0.01 41 1 -0.09 0.25 -0.03 -0.15 0.17 0.04 0.05 -0.01 0.05 42 1 -0.03 0.27 -0.21 -0.10 0.16 -0.01 0.12 -0.00 -0.13 43 6 0.04 0.01 -0.11 -0.01 -0.01 -0.09 -0.05 -0.01 -0.02 44 6 -0.04 0.07 0.09 -0.03 0.05 0.06 -0.01 -0.00 -0.00 45 6 -0.00 -0.01 -0.03 0.01 -0.01 -0.00 0.01 -0.01 0.01 46 6 -0.01 0.01 -0.02 0.01 -0.00 0.00 0.02 -0.01 0.02 47 6 0.04 -0.02 -0.05 0.01 -0.02 -0.03 -0.01 -0.01 -0.00 48 6 -0.01 -0.04 0.02 -0.00 -0.00 -0.00 0.01 0.02 -0.02 49 6 0.00 -0.04 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 50 1 0.02 -0.04 -0.02 0.02 -0.03 -0.05 -0.01 0.02 -0.00 51 1 -0.13 0.10 0.20 -0.04 0.08 0.11 0.03 0.03 0.00 52 1 -0.07 0.17 0.20 -0.06 0.11 0.13 -0.01 -0.01 -0.00 53 1 -0.12 0.13 0.18 -0.04 0.09 0.12 0.05 0.01 -0.00 54 1 0.01 -0.02 -0.05 0.03 -0.03 -0.04 0.01 -0.02 0.00 55 8 0.05 -0.05 0.01 0.04 -0.02 0.02 -0.02 0.03 0.02 56 1 -0.00 0.04 0.06 0.05 -0.08 -0.18 -0.25 0.18 -0.36 57 8 0.05 0.01 0.01 -0.13 -0.01 -0.01 -0.03 0.04 0.02 58 1 0.03 0.01 -0.09 -0.02 -0.02 0.19 0.06 0.04 0.08 61 62 63 A A A Frequencies -- 860.6500 862.9063 865.0404 Red. masses -- 1.2501 1.3010 1.2563 Frc consts -- 0.5456 0.5708 0.5539 IR Inten -- 1.9663 1.8430 0.9348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 14 7 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 16 6 0.00 0.00 -0.00 -0.02 0.03 -0.03 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 0.07 -0.01 -0.04 -0.00 0.00 0.00 19 6 0.00 -0.00 -0.00 0.06 -0.00 -0.03 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.06 -0.00 0.06 0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.06 -0.01 0.04 0.00 0.00 -0.00 23 1 0.02 -0.00 -0.01 0.37 -0.10 -0.24 -0.00 0.00 0.00 24 1 0.02 -0.00 -0.01 0.45 -0.11 -0.24 -0.01 0.00 -0.00 25 1 0.00 0.00 0.00 0.05 0.00 -0.03 -0.00 -0.00 0.00 26 1 -0.02 0.00 0.01 -0.37 0.10 0.26 0.00 -0.00 -0.00 27 1 -0.02 0.00 0.01 -0.43 0.10 0.27 0.01 -0.00 -0.00 28 7 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 30 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.03 0.01 32 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 0.04 0.01 33 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 34 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.03 -0.01 35 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.04 -0.02 36 1 0.01 0.01 0.00 0.01 0.01 0.00 0.47 0.28 0.09 37 1 0.01 0.01 0.00 0.01 0.01 -0.00 0.38 0.23 0.08 38 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.10 -0.06 -0.02 39 1 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.45 -0.28 -0.10 40 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.34 -0.21 -0.08 41 1 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 42 1 -0.00 -0.01 0.01 0.02 0.00 -0.02 -0.02 -0.02 0.03 43 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 44 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 45 6 -0.03 0.04 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 6 -0.03 0.04 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 48 6 0.02 -0.04 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 49 6 0.03 -0.05 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 -0.17 0.26 0.40 0.01 -0.01 -0.02 0.01 -0.01 -0.02 51 1 -0.16 0.27 0.38 0.01 -0.01 -0.02 0.00 -0.01 -0.01 52 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 53 1 0.16 -0.28 -0.37 -0.00 0.02 0.02 -0.01 0.01 0.02 54 1 0.16 -0.27 -0.38 -0.01 0.01 0.02 -0.01 0.00 0.01 55 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 56 1 0.00 0.00 -0.00 -0.03 0.02 -0.06 0.00 -0.01 0.01 57 8 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 58 1 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 915.4834 921.9960 925.6969 Red. masses -- 1.8935 1.9290 1.7457 Frc consts -- 0.9350 0.9662 0.8814 IR Inten -- 3.2025 3.7465 0.0750 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.03 0.11 -0.03 0.02 0.04 0.14 -0.01 2 6 0.04 -0.00 -0.01 0.05 0.03 -0.02 -0.01 -0.05 0.13 3 1 -0.06 0.03 -0.00 -0.08 0.09 -0.06 0.06 0.13 -0.21 4 1 -0.03 0.14 -0.12 -0.05 0.18 -0.16 -0.03 -0.40 0.20 5 1 -0.05 -0.13 0.13 -0.07 -0.16 0.14 0.02 -0.22 -0.00 6 6 0.04 -0.01 -0.01 0.04 -0.04 -0.00 -0.00 -0.08 -0.12 7 1 -0.06 0.01 0.01 -0.11 -0.08 -0.06 -0.03 0.15 0.16 8 1 0.01 0.16 0.10 0.02 0.21 0.10 -0.10 -0.13 0.07 9 1 -0.09 -0.14 -0.09 -0.10 -0.11 -0.11 -0.17 -0.44 -0.16 10 6 -0.07 0.01 -0.07 -0.11 0.01 -0.05 0.00 0.08 -0.01 11 1 -0.17 0.04 -0.03 -0.10 0.02 -0.04 -0.32 -0.05 -0.18 12 1 0.03 -0.00 0.05 -0.09 0.03 -0.04 -0.06 -0.12 -0.01 13 1 -0.18 0.03 -0.04 -0.15 0.04 -0.07 0.29 -0.14 0.18 14 7 -0.00 0.00 0.13 0.02 0.00 0.11 -0.00 0.01 -0.00 15 6 -0.02 0.03 -0.01 -0.01 -0.01 -0.03 -0.00 -0.00 0.00 16 6 -0.05 -0.07 -0.00 0.02 -0.01 0.06 -0.00 0.00 -0.00 17 6 -0.00 -0.01 -0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 18 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 19 6 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 20 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 0.00 -0.00 0.00 22 6 0.00 0.01 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 23 1 -0.00 0.01 0.01 0.00 0.03 -0.01 -0.00 -0.00 0.00 24 1 -0.01 -0.00 -0.01 -0.03 0.01 -0.05 0.00 -0.00 0.00 25 1 -0.00 -0.03 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 26 1 0.02 -0.00 0.02 -0.02 -0.02 -0.03 0.00 0.00 0.00 27 1 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 28 7 0.01 0.03 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 29 6 0.06 0.06 0.04 -0.04 -0.04 -0.03 -0.00 -0.00 -0.00 30 6 -0.03 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.04 -0.03 -0.02 0.04 0.03 0.01 0.00 0.00 0.00 32 6 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 33 6 0.06 0.04 0.01 -0.06 -0.04 -0.01 -0.00 -0.00 -0.00 34 6 0.02 0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 35 6 -0.04 -0.03 -0.01 0.04 0.03 0.01 0.00 0.00 0.00 36 1 0.28 0.17 0.05 -0.29 -0.18 -0.06 -0.02 -0.01 -0.00 37 1 -0.15 -0.11 -0.03 0.13 0.10 0.03 0.01 0.01 0.00 38 1 -0.37 -0.22 -0.06 0.36 0.21 0.07 0.02 0.01 0.00 39 1 0.02 0.03 0.00 -0.04 -0.03 -0.01 -0.00 -0.00 -0.00 40 1 0.35 0.21 0.07 -0.33 -0.20 -0.07 -0.02 -0.01 -0.01 41 1 -0.00 0.01 -0.28 0.03 -0.05 0.20 0.00 -0.01 0.01 42 1 -0.14 -0.12 0.19 0.10 0.09 -0.14 0.00 0.01 -0.01 43 6 0.02 0.00 -0.01 0.02 0.03 0.01 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 45 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 46 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 47 6 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 48 6 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 49 6 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 50 1 0.00 -0.01 -0.00 -0.02 0.02 0.06 -0.00 0.00 0.01 51 1 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 52 1 -0.00 0.01 0.01 0.03 -0.03 -0.06 0.00 -0.00 -0.01 53 1 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 54 1 0.00 0.00 -0.01 -0.03 0.04 0.04 -0.00 0.00 0.00 55 8 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.03 -0.06 0.05 0.05 -0.00 0.11 0.00 -0.00 -0.01 57 8 -0.03 -0.00 -0.03 -0.04 0.01 -0.04 0.00 0.00 0.00 58 1 -0.06 0.03 0.16 -0.07 0.04 0.15 0.00 0.02 -0.00 67 68 69 A A A Frequencies -- 935.9533 939.5283 945.1382 Red. masses -- 1.7233 1.5276 1.4930 Frc consts -- 0.8894 0.7945 0.7858 IR Inten -- 4.1821 1.0831 14.8345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 0.02 -0.01 -0.01 -0.00 -0.00 0.01 2 6 -0.05 -0.06 0.02 0.02 -0.01 -0.00 0.01 0.01 -0.00 3 1 0.08 -0.20 0.16 -0.03 -0.01 0.02 -0.01 0.02 -0.01 4 1 0.07 -0.11 0.14 -0.01 0.07 -0.05 -0.01 0.02 -0.02 5 1 0.07 0.18 -0.13 -0.03 -0.05 0.06 -0.01 -0.02 0.02 6 6 -0.02 0.07 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.00 7 1 0.16 0.19 0.15 -0.02 0.02 0.02 -0.02 -0.02 -0.02 8 1 -0.02 -0.23 -0.08 0.00 0.06 0.05 0.00 0.03 0.01 9 1 0.10 0.04 0.11 -0.04 -0.06 -0.03 -0.01 0.00 -0.01 10 6 0.10 -0.02 -0.05 -0.01 0.00 0.00 -0.01 0.00 0.02 11 1 -0.24 0.09 0.06 0.03 -0.01 -0.01 0.06 -0.02 -0.01 12 1 0.49 -0.08 0.35 -0.04 0.01 -0.04 -0.08 0.01 -0.06 13 1 -0.22 0.01 0.08 0.02 0.00 -0.01 0.05 -0.00 -0.01 14 7 0.00 0.00 0.11 -0.05 0.01 -0.01 -0.01 -0.00 -0.03 15 6 -0.02 0.02 -0.01 -0.03 0.02 0.05 0.00 0.01 0.01 16 6 -0.01 -0.04 0.01 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 17 6 0.01 -0.01 0.00 0.04 -0.01 -0.04 -0.00 -0.00 -0.01 18 6 -0.01 0.01 0.01 -0.08 0.03 0.05 -0.01 0.01 0.00 19 6 0.00 -0.00 -0.00 0.03 0.01 -0.01 0.01 0.01 0.01 20 6 0.01 -0.01 -0.01 0.08 -0.02 -0.05 0.01 -0.00 -0.00 21 6 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 22 6 -0.01 0.01 0.01 -0.08 0.01 0.05 -0.01 -0.01 0.00 23 1 0.06 0.00 -0.04 0.41 -0.10 -0.28 0.03 -0.02 -0.02 24 1 -0.01 0.00 -0.02 0.04 -0.01 0.01 0.01 -0.01 0.01 25 1 -0.07 -0.00 0.04 -0.45 0.12 0.29 -0.03 0.00 0.02 26 1 -0.01 -0.00 0.02 -0.10 0.03 0.08 0.00 0.01 0.02 27 1 0.07 -0.01 -0.05 0.46 -0.10 -0.29 0.04 0.00 -0.02 28 7 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 29 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 30 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 31 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 33 6 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 34 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 0.02 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 36 1 -0.09 -0.05 -0.02 -0.03 -0.02 -0.01 0.04 0.03 0.01 37 1 0.03 0.02 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 38 1 0.10 0.06 0.02 0.03 0.02 0.01 -0.04 -0.02 -0.01 39 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 40 1 -0.09 -0.05 -0.02 -0.03 -0.02 -0.01 0.03 0.02 0.00 41 1 0.02 -0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 42 1 -0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 43 6 0.02 0.02 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.04 44 6 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.05 0.06 45 6 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.03 -0.05 -0.08 46 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 47 6 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.03 0.06 0.07 48 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 49 6 0.01 -0.02 -0.01 -0.00 0.01 0.01 0.03 -0.06 -0.08 50 1 -0.03 0.04 0.08 0.02 -0.03 -0.06 -0.19 0.27 0.44 51 1 -0.01 -0.03 -0.01 0.00 0.01 0.01 0.01 -0.05 -0.05 52 1 0.03 -0.05 -0.08 -0.02 0.04 0.05 0.18 -0.30 -0.42 53 1 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.01 54 1 -0.04 0.06 0.07 0.03 -0.04 -0.05 -0.20 0.31 0.41 55 8 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 56 1 0.01 -0.03 0.05 0.01 -0.01 -0.05 -0.03 -0.02 -0.04 57 8 -0.03 0.00 -0.04 0.03 -0.01 0.02 0.01 -0.00 0.02 58 1 0.00 0.02 0.11 -0.02 -0.01 -0.02 0.01 -0.01 -0.04 70 71 72 A A A Frequencies -- 962.3235 969.5176 992.8195 Red. masses -- 2.7588 1.2002 1.3874 Frc consts -- 1.5053 0.6647 0.8057 IR Inten -- 27.1930 0.0592 4.1078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.03 0.00 -0.01 0.00 0.00 -0.00 -0.00 2 6 -0.02 0.02 0.01 -0.06 -0.03 -0.04 0.00 -0.00 -0.00 3 1 0.04 0.04 -0.06 0.09 -0.26 0.27 -0.00 -0.00 0.00 4 1 0.01 -0.10 0.07 0.11 0.05 0.09 -0.00 0.00 -0.00 5 1 0.03 0.03 -0.08 0.08 0.36 -0.16 -0.00 -0.00 0.00 6 6 -0.02 -0.01 0.00 0.05 -0.04 0.05 0.00 0.00 -0.00 7 1 0.01 -0.06 -0.04 -0.20 -0.24 -0.22 -0.00 0.00 0.00 8 1 0.00 -0.05 -0.06 0.08 0.39 0.10 -0.00 0.00 0.00 9 1 0.04 0.07 0.03 -0.09 0.07 -0.11 -0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.02 0.01 0.07 -0.01 0.00 -0.00 0.00 11 1 -0.09 0.02 -0.00 -0.32 -0.06 -0.18 0.00 -0.00 -0.00 12 1 0.06 -0.02 0.06 -0.03 -0.15 0.01 -0.00 0.00 -0.00 13 1 -0.06 -0.00 0.02 0.27 -0.15 0.20 0.00 -0.00 -0.00 14 7 0.09 -0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.02 -0.11 -0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.07 0.15 0.14 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 17 6 0.08 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.04 -0.03 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.04 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 0.05 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.03 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.14 0.02 -0.13 -0.00 0.00 0.00 -0.01 -0.00 0.01 24 1 0.02 0.03 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 1 -0.16 0.09 0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.08 -0.03 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.01 27 1 0.18 -0.09 -0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 7 -0.05 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.01 -0.00 -0.00 30 6 0.08 0.04 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.04 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 33 6 0.05 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 6 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 36 1 0.29 0.18 0.07 -0.00 -0.00 -0.00 0.01 0.01 0.00 37 1 -0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 -0.28 -0.17 -0.08 0.00 0.00 0.00 -0.01 -0.01 -0.00 39 1 0.14 0.08 0.03 -0.00 -0.00 -0.00 0.01 0.01 0.01 40 1 0.23 0.14 0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 -0.07 0.09 0.29 0.00 -0.00 -0.00 0.00 -0.00 0.03 42 1 0.22 0.04 -0.20 -0.00 -0.00 0.00 0.01 0.01 -0.02 43 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 0.00 44 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 45 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.03 -0.05 -0.07 46 6 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.03 0.05 0.07 47 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 48 6 0.01 0.03 -0.02 -0.00 -0.00 0.00 0.03 -0.06 -0.07 49 6 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.05 0.07 50 1 -0.02 0.05 0.04 0.00 -0.00 -0.00 0.18 -0.23 -0.38 51 1 0.04 0.04 0.00 -0.00 -0.00 -0.00 -0.17 0.28 0.40 52 1 0.03 -0.05 -0.04 -0.00 0.00 0.00 -0.00 -0.02 -0.03 53 1 0.03 0.00 0.01 -0.00 0.00 -0.00 0.16 -0.26 -0.37 54 1 -0.00 0.03 0.07 -0.00 -0.00 -0.00 -0.16 0.27 0.37 55 8 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 56 1 0.04 0.15 0.22 -0.00 -0.00 0.00 0.00 -0.01 -0.01 57 8 -0.05 0.02 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 1 0.04 0.02 0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 995.1865 995.4742 1005.0264 Red. masses -- 1.4095 1.3901 1.7586 Frc consts -- 0.8225 0.8116 1.0466 IR Inten -- 1.9776 0.2831 44.6725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 3 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.03 -0.04 4 1 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.05 0.03 5 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.03 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.04 -0.03 8 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.03 9 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.02 0.04 0.02 10 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 13 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 14 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.01 15 6 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.04 -0.02 16 6 -0.01 0.01 0.01 0.01 0.01 0.00 -0.03 0.05 0.05 17 6 0.00 -0.00 0.00 0.01 0.00 0.00 0.03 -0.00 0.00 18 6 -0.04 0.00 0.03 0.06 -0.01 -0.04 0.00 -0.02 0.02 19 6 0.04 -0.01 -0.03 -0.08 0.01 0.04 -0.02 -0.01 0.00 20 6 -0.01 0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.03 21 6 -0.03 0.01 0.02 0.05 -0.01 -0.03 -0.01 0.01 0.00 22 6 0.04 -0.00 -0.02 -0.07 0.01 0.04 0.00 0.02 0.01 23 1 -0.19 0.05 0.14 0.34 -0.08 -0.25 0.02 0.02 -0.01 24 1 0.18 -0.04 -0.11 -0.28 0.07 0.18 0.07 -0.01 -0.05 25 1 0.04 -0.01 -0.04 -0.11 0.04 0.08 -0.13 0.04 0.05 26 1 -0.23 0.05 0.15 0.40 -0.09 -0.27 0.07 -0.03 -0.07 27 1 0.21 -0.06 -0.13 -0.33 0.08 0.21 -0.00 -0.02 0.02 28 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 29 6 0.02 0.02 0.01 0.00 0.01 0.00 0.08 0.06 0.03 30 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.07 -0.03 -0.01 31 6 -0.05 -0.05 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 32 6 0.04 0.03 0.01 0.02 0.02 0.01 0.06 0.04 0.01 33 6 0.02 0.03 -0.00 0.01 0.02 -0.00 -0.08 -0.04 -0.02 34 6 -0.08 -0.05 -0.02 -0.05 -0.03 -0.01 0.05 0.02 0.01 35 6 0.07 0.04 0.03 0.04 0.02 0.02 0.01 0.00 0.00 36 1 -0.38 -0.22 -0.06 -0.22 -0.12 -0.03 0.03 0.02 0.01 37 1 0.43 0.26 0.09 0.26 0.16 0.05 -0.31 -0.21 -0.05 38 1 -0.14 -0.07 -0.03 -0.10 -0.05 -0.02 0.43 0.29 0.11 39 1 -0.23 -0.13 -0.05 -0.12 -0.07 -0.02 -0.39 -0.23 -0.09 40 1 0.33 0.19 0.06 0.20 0.11 0.04 0.10 0.04 0.03 41 1 -0.00 0.02 -0.07 -0.01 0.01 -0.02 -0.01 0.04 -0.30 42 1 -0.03 -0.03 0.04 -0.01 -0.01 0.01 -0.15 -0.12 0.20 43 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.04 -0.06 -0.02 44 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.05 -0.01 0.02 45 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.02 47 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.02 0.02 48 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 0.03 -0.04 49 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 50 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.04 51 1 0.01 0.02 0.01 0.00 0.02 0.01 -0.01 0.11 0.06 52 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.07 -0.07 -0.08 53 1 0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 0.01 0.07 54 1 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.05 55 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 56 1 -0.02 0.01 0.03 0.01 0.01 0.00 -0.06 0.05 0.09 57 8 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.02 0.01 -0.02 58 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.00 -0.01 76 77 78 A A A Frequencies -- 1007.6177 1012.8462 1013.9679 Red. masses -- 3.1693 1.4886 1.7253 Frc consts -- 1.8958 0.8997 1.0451 IR Inten -- 7.6101 6.3139 7.9166 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 -0.03 -0.07 0.09 -0.00 -0.01 0.01 -0.00 -0.00 0.00 4 1 0.00 0.12 -0.06 0.00 0.01 -0.01 0.00 0.01 -0.00 5 1 -0.02 -0.01 0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.00 6 6 0.02 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 0.09 0.08 0.00 0.01 0.01 -0.00 0.01 0.00 8 1 -0.01 0.03 0.07 -0.00 0.00 0.01 -0.00 0.00 0.00 9 1 -0.05 -0.12 -0.04 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 10 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 12 1 0.08 -0.01 0.05 0.00 -0.00 0.00 0.01 -0.00 0.01 13 1 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 14 7 -0.11 0.03 0.05 -0.01 0.00 0.00 -0.01 0.00 0.00 15 6 -0.06 0.02 0.05 -0.00 0.01 0.01 -0.01 -0.00 0.00 16 6 0.21 0.05 -0.07 0.02 -0.00 -0.01 0.02 0.01 -0.00 17 6 -0.04 0.03 0.06 -0.00 0.00 0.00 -0.00 0.00 0.01 18 6 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.02 -0.03 0.01 19 6 0.02 -0.04 -0.04 0.03 -0.01 -0.02 -0.03 0.00 0.02 20 6 -0.07 0.03 0.03 -0.03 0.01 0.04 0.02 -0.01 -0.06 21 6 0.05 0.00 -0.03 0.04 -0.01 -0.02 -0.04 0.01 0.02 22 6 0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.04 0.02 -0.00 23 1 0.02 0.01 -0.04 0.11 -0.04 -0.09 -0.12 0.06 0.11 24 1 -0.26 0.09 0.19 -0.22 0.05 0.14 0.23 -0.05 -0.14 25 1 0.37 -0.02 -0.25 0.24 -0.05 -0.13 -0.24 0.06 0.11 26 1 -0.28 0.04 0.11 -0.17 0.04 0.10 0.17 -0.05 -0.11 27 1 0.01 -0.02 0.04 0.06 0.00 -0.05 -0.08 -0.01 0.07 28 7 0.00 -0.05 -0.02 -0.00 -0.01 0.00 0.00 -0.01 -0.01 29 6 -0.04 0.03 0.04 -0.02 -0.01 -0.01 0.02 0.02 0.02 30 6 -0.01 0.01 -0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 31 6 -0.01 0.02 0.01 0.00 -0.07 -0.04 -0.01 0.06 0.04 32 6 -0.01 -0.00 -0.00 0.03 0.02 0.02 -0.02 -0.01 -0.01 33 6 0.01 -0.02 0.02 -0.05 0.03 -0.04 0.04 -0.05 0.04 34 6 0.01 -0.02 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 35 6 0.01 0.00 -0.04 -0.02 -0.01 0.06 0.02 0.01 -0.07 36 1 -0.00 -0.00 -0.04 0.06 0.05 0.08 -0.05 -0.04 -0.09 37 1 0.03 -0.01 0.02 -0.12 -0.08 -0.03 0.08 0.05 0.02 38 1 -0.04 -0.03 0.04 0.14 0.16 0.00 -0.08 -0.12 0.03 39 1 0.03 0.04 0.01 -0.21 -0.13 -0.04 0.13 0.09 0.03 40 1 -0.03 -0.02 0.04 0.22 0.07 0.00 -0.17 -0.04 0.02 41 1 -0.09 0.07 0.02 -0.02 0.01 0.08 -0.00 0.01 -0.09 42 1 -0.07 0.03 0.05 0.04 0.03 -0.05 -0.06 -0.03 0.07 43 6 -0.09 -0.11 -0.02 0.00 0.01 -0.00 -0.02 -0.03 -0.01 44 6 -0.10 -0.04 0.02 0.00 0.00 0.00 -0.03 -0.01 0.01 45 6 -0.01 -0.07 0.04 0.01 -0.00 -0.03 0.00 -0.07 -0.00 46 6 0.07 -0.05 0.03 -0.02 0.04 0.05 -0.00 0.03 0.07 47 6 0.06 0.05 0.04 0.01 -0.05 -0.06 0.09 -0.01 -0.05 48 6 0.03 0.07 -0.08 -0.02 0.03 0.05 -0.01 0.06 0.03 49 6 -0.07 0.04 -0.06 0.02 -0.02 -0.01 -0.04 0.01 -0.06 50 1 -0.07 0.03 -0.08 -0.05 0.08 0.14 -0.12 0.10 0.11 51 1 -0.01 0.19 0.09 0.12 -0.20 -0.28 0.11 -0.16 -0.29 52 1 0.17 -0.11 -0.15 -0.15 0.24 0.34 -0.07 0.27 0.35 53 1 0.01 0.04 0.18 0.12 -0.21 -0.28 0.14 -0.26 -0.28 54 1 0.01 -0.08 0.05 -0.06 0.12 0.14 -0.10 0.09 0.22 55 8 0.03 0.03 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 56 1 0.25 0.05 -0.15 0.02 -0.00 -0.01 0.02 0.01 -0.01 57 8 0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.13 0.03 0.06 -0.01 0.00 0.01 -0.01 0.00 0.01 79 80 81 A A A Frequencies -- 1016.3021 1018.6200 1019.7009 Red. masses -- 2.4085 3.9763 4.2663 Frc consts -- 1.4657 2.4308 2.6136 IR Inten -- 10.9162 2.0086 3.3559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.01 2 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.00 0.00 0.00 3 1 -0.02 -0.04 0.05 0.02 0.05 -0.06 0.00 0.01 -0.01 4 1 0.00 0.06 -0.03 -0.00 -0.08 0.04 -0.00 -0.02 0.01 5 1 -0.01 -0.00 0.04 0.01 0.00 -0.04 0.00 0.00 -0.01 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 7 1 0.00 0.05 0.04 -0.00 -0.06 -0.05 0.00 -0.01 -0.01 8 1 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 -0.01 -0.01 9 1 -0.02 -0.06 -0.02 0.03 0.08 0.03 0.01 0.02 0.01 10 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 11 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 12 1 0.02 -0.00 0.01 -0.02 0.00 -0.01 -0.03 0.00 -0.02 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 14 7 -0.06 0.01 0.02 0.07 -0.02 -0.03 0.02 -0.01 -0.01 15 6 -0.02 0.03 0.03 0.03 -0.02 -0.03 0.01 -0.00 -0.01 16 6 0.08 -0.01 -0.05 -0.11 -0.01 0.06 -0.06 -0.01 -0.02 17 6 -0.03 0.01 0.02 0.03 -0.01 -0.03 0.00 -0.00 -0.02 18 6 0.03 -0.01 -0.01 -0.04 0.09 -0.04 0.03 -0.24 0.14 19 6 -0.04 0.01 0.03 0.03 0.00 -0.01 0.03 0.03 0.01 20 6 0.05 -0.01 -0.05 0.03 -0.00 0.10 -0.18 0.01 -0.23 21 6 -0.07 0.02 0.04 0.03 -0.01 -0.02 0.05 -0.04 -0.00 22 6 0.05 -0.01 -0.03 -0.07 -0.06 -0.01 0.09 0.25 0.12 23 1 -0.29 0.06 0.22 0.13 -0.11 -0.14 0.34 0.20 -0.04 24 1 0.38 -0.09 -0.24 -0.19 0.03 0.09 -0.20 0.04 0.17 25 1 -0.34 0.08 0.20 0.20 -0.07 -0.01 -0.01 -0.04 -0.35 26 1 0.27 -0.07 -0.16 -0.13 0.04 0.09 -0.07 0.03 0.09 27 1 -0.16 0.03 0.11 0.11 0.06 -0.14 0.06 -0.27 0.11 28 7 0.01 -0.01 0.00 -0.00 0.03 0.00 -0.00 0.01 0.01 29 6 -0.06 -0.02 -0.01 0.06 0.02 -0.00 0.03 0.02 -0.00 30 6 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 31 6 0.07 -0.12 -0.08 0.09 -0.03 -0.03 0.09 -0.04 -0.04 32 6 0.00 0.01 0.01 -0.04 -0.02 -0.01 -0.04 -0.02 -0.00 33 6 -0.07 0.12 -0.08 -0.01 0.08 -0.04 -0.02 0.09 -0.05 34 6 0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 35 6 -0.04 -0.02 0.15 0.00 -0.00 0.09 -0.01 -0.01 0.10 36 1 0.05 0.05 0.18 -0.08 -0.06 0.07 -0.06 -0.04 0.09 37 1 -0.04 -0.04 -0.00 0.09 0.06 0.03 0.08 0.04 0.03 38 1 -0.03 0.15 -0.07 -0.17 -0.01 -0.08 -0.16 0.00 -0.08 39 1 -0.04 -0.04 -0.00 0.22 0.12 0.04 0.22 0.12 0.05 40 1 0.16 -0.07 -0.07 -0.20 -0.22 -0.10 -0.19 -0.22 -0.11 41 1 -0.03 0.01 0.16 0.05 -0.03 -0.14 0.03 -0.01 -0.10 42 1 0.06 0.08 -0.10 -0.04 -0.06 0.06 -0.04 -0.03 0.05 43 6 -0.00 0.00 0.01 0.04 0.03 0.00 0.01 0.01 -0.01 44 6 -0.00 -0.00 -0.00 0.03 0.01 -0.01 0.01 0.01 -0.00 45 6 -0.01 -0.04 0.03 -0.05 -0.20 0.12 -0.00 -0.00 0.00 46 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.00 -0.00 47 6 0.04 0.03 0.01 0.22 0.12 0.01 0.00 0.00 -0.00 48 6 0.00 -0.00 -0.01 -0.01 -0.04 0.01 -0.00 -0.01 0.01 49 6 -0.04 0.02 -0.03 -0.17 0.09 -0.12 -0.00 -0.00 0.00 50 1 -0.03 0.01 -0.04 -0.16 0.06 -0.17 0.00 -0.00 -0.00 51 1 -0.02 0.02 0.02 -0.07 0.01 0.04 -0.01 -0.01 0.01 52 1 0.06 -0.00 -0.03 0.23 0.11 -0.02 -0.00 0.01 -0.01 53 1 -0.02 0.02 0.04 -0.03 -0.02 -0.01 -0.00 0.00 -0.01 54 1 0.01 -0.07 -0.01 -0.06 -0.21 0.11 -0.02 -0.00 0.00 55 8 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 56 1 0.12 -0.01 -0.10 -0.14 -0.02 0.11 -0.06 -0.00 0.01 57 8 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.00 0.00 0.00 58 1 -0.06 0.01 0.02 0.07 -0.02 -0.03 0.04 -0.01 -0.02 82 83 84 A A A Frequencies -- 1023.5698 1048.1732 1049.0267 Red. masses -- 2.7574 2.2864 2.2200 Frc consts -- 1.7021 1.4800 1.4394 IR Inten -- 43.1502 10.7176 14.9981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 4 1 -0.00 -0.03 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 5 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 8 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 9 1 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 10 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 12 1 0.03 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 13 1 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 14 7 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 15 6 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 16 6 0.02 0.05 0.04 0.01 0.01 0.00 -0.02 -0.02 0.02 17 6 0.02 0.00 0.02 0.01 0.00 0.01 -0.01 -0.00 -0.02 18 6 -0.01 0.06 -0.03 0.01 0.01 0.00 -0.02 -0.04 -0.01 19 6 -0.01 -0.03 -0.02 -0.01 -0.03 -0.00 0.03 0.11 0.01 20 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.03 -0.01 0.05 21 6 -0.00 0.02 -0.01 0.00 0.03 -0.01 -0.01 -0.10 0.02 22 6 -0.03 -0.06 -0.03 -0.00 -0.01 0.00 -0.00 0.05 -0.02 23 1 -0.05 -0.06 -0.04 0.01 -0.03 0.03 -0.07 0.13 -0.14 24 1 0.01 0.02 -0.01 0.03 0.05 0.03 -0.12 -0.20 -0.12 25 1 0.05 0.03 0.06 -0.01 0.01 -0.01 0.03 -0.02 0.06 26 1 -0.03 -0.01 -0.02 0.01 -0.05 0.03 -0.04 0.21 -0.14 27 1 0.02 0.06 -0.03 0.03 0.03 0.04 -0.10 -0.12 -0.14 28 7 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.02 0.02 0.00 29 6 0.06 0.07 0.04 0.01 -0.01 0.02 -0.02 -0.03 -0.01 30 6 -0.07 -0.03 -0.01 -0.02 0.02 -0.01 0.02 0.02 0.00 31 6 0.14 -0.03 -0.03 0.03 0.00 -0.10 -0.01 -0.00 -0.03 32 6 -0.06 -0.04 -0.01 -0.07 0.04 0.17 -0.02 0.02 0.05 33 6 -0.02 0.10 -0.04 0.04 -0.08 0.06 0.02 -0.03 0.02 34 6 -0.01 -0.02 -0.00 0.09 -0.09 -0.15 0.03 -0.02 -0.05 35 6 0.01 0.00 0.09 -0.05 0.06 0.05 -0.02 0.02 0.01 36 1 -0.12 -0.08 0.07 -0.22 0.35 0.04 -0.05 0.13 0.02 37 1 0.12 0.03 0.06 0.04 0.08 -0.46 0.01 0.03 -0.16 38 1 -0.23 -0.01 -0.07 0.03 -0.09 0.09 0.02 -0.03 0.03 39 1 0.33 0.20 0.07 -0.24 0.38 0.18 -0.10 0.11 0.05 40 1 -0.40 -0.39 -0.13 -0.07 0.11 -0.35 0.04 0.09 -0.10 41 1 -0.02 0.05 -0.27 0.01 -0.02 -0.01 0.03 -0.05 0.09 42 1 -0.16 -0.09 0.19 0.00 -0.05 0.04 0.05 0.04 -0.06 43 6 -0.05 -0.08 -0.02 -0.01 -0.01 -0.00 0.02 0.03 0.01 44 6 -0.06 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 45 6 0.02 0.10 -0.08 0.02 -0.01 0.02 -0.05 0.04 -0.04 46 6 0.05 -0.03 0.05 -0.02 0.03 -0.03 0.06 -0.09 0.09 47 6 -0.10 -0.06 -0.01 -0.03 -0.02 -0.00 0.08 0.04 0.00 48 6 0.01 0.08 -0.04 0.01 -0.04 0.03 -0.03 0.10 -0.09 49 6 0.08 -0.05 0.06 0.00 0.02 -0.02 -0.00 -0.06 0.05 50 1 0.04 -0.04 0.12 0.06 0.11 -0.03 -0.15 -0.30 0.08 51 1 0.03 0.04 -0.09 0.12 -0.04 0.07 -0.34 0.11 -0.18 52 1 -0.11 -0.03 0.04 -0.03 -0.02 0.00 0.09 0.05 -0.01 53 1 0.06 -0.08 0.01 0.04 0.11 -0.06 -0.12 -0.31 0.19 54 1 -0.05 0.15 -0.02 0.12 -0.01 0.05 -0.29 0.00 -0.17 55 8 0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 56 1 -0.01 0.04 0.04 -0.02 0.01 -0.00 -0.00 -0.01 0.04 57 8 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 1 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 85 86 87 A A A Frequencies -- 1051.7197 1053.1964 1069.2340 Red. masses -- 2.1272 1.3929 1.5056 Frc consts -- 1.3863 0.9103 1.0142 IR Inten -- 3.4377 0.6599 1.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.01 -0.06 0.01 -0.03 0.00 -0.03 2 6 0.01 -0.01 -0.00 -0.09 0.06 0.01 -0.01 -0.07 -0.06 3 1 -0.02 -0.02 0.03 0.17 0.06 -0.14 -0.04 -0.27 0.31 4 1 -0.00 0.04 -0.02 0.05 -0.32 0.24 0.06 0.25 -0.08 5 1 -0.01 -0.01 0.03 0.11 0.22 -0.32 -0.01 0.18 0.04 6 6 -0.01 0.00 -0.00 0.11 0.02 -0.02 0.01 0.06 -0.07 7 1 0.01 0.00 0.00 -0.12 0.15 0.12 0.09 0.32 0.26 8 1 -0.00 -0.03 -0.02 0.00 0.30 0.28 -0.08 -0.16 0.07 9 1 0.01 0.02 0.02 -0.19 -0.32 -0.18 -0.05 -0.26 -0.03 10 6 -0.00 0.01 0.01 -0.02 -0.08 0.01 -0.02 0.01 0.11 11 1 0.00 -0.01 -0.01 0.27 0.03 0.15 0.28 -0.10 -0.02 12 1 -0.03 -0.00 -0.02 0.02 0.11 -0.02 -0.36 0.05 -0.25 13 1 0.04 -0.01 0.01 -0.23 0.11 -0.16 0.30 -0.02 -0.03 14 7 0.01 -0.01 -0.00 0.00 0.03 -0.00 0.05 -0.00 0.07 15 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.03 16 6 -0.04 -0.02 -0.03 -0.00 -0.00 -0.00 -0.01 0.01 0.02 17 6 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 18 6 0.03 0.07 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.03 -0.14 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 20 6 -0.06 -0.00 -0.09 -0.00 -0.00 -0.00 0.01 -0.00 0.01 21 6 0.02 0.15 -0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.00 22 6 0.00 -0.07 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.16 -0.23 0.25 0.01 -0.01 0.01 -0.00 0.01 -0.03 24 1 0.17 0.31 0.20 0.01 0.01 0.01 -0.02 -0.01 -0.02 25 1 -0.07 -0.03 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.01 26 1 0.09 -0.33 0.27 0.01 -0.02 0.02 -0.01 0.02 -0.02 27 1 0.17 0.19 0.20 0.01 0.01 0.01 -0.00 -0.01 -0.02 28 7 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 29 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 30 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 0.00 0.02 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 37 1 -0.00 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.01 38 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 40 1 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 41 1 0.03 -0.03 0.04 0.00 -0.00 0.01 -0.00 0.01 -0.02 42 1 0.03 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.02 0.01 43 6 0.03 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 45 6 -0.04 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 46 6 0.03 -0.06 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 6 0.06 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 48 6 -0.03 0.05 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 6 0.00 -0.04 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 -0.10 -0.20 0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 51 1 -0.24 0.06 -0.12 -0.02 0.00 -0.01 0.00 -0.00 0.00 52 1 0.06 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 53 1 -0.09 -0.20 0.12 -0.01 -0.01 0.01 0.00 0.00 -0.00 54 1 -0.21 -0.00 -0.12 -0.02 -0.00 -0.01 0.00 0.00 0.00 55 8 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 56 1 -0.04 -0.03 -0.05 -0.00 -0.00 -0.00 -0.02 0.01 0.06 57 8 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.03 58 1 0.01 -0.01 -0.01 0.00 0.04 -0.00 0.08 -0.01 0.06 88 89 90 A A A Frequencies -- 1100.4869 1103.6237 1104.7516 Red. masses -- 1.6138 1.6265 1.6545 Frc consts -- 1.1515 1.1672 1.1897 IR Inten -- 11.1033 12.5856 13.5676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 16 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.04 0.01 17 6 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.02 0.05 0.01 18 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.05 -0.04 0.09 19 6 0.01 0.01 0.01 0.02 0.02 0.02 -0.04 -0.06 -0.04 20 6 -0.00 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.08 -0.01 21 6 -0.00 0.01 -0.01 -0.00 0.02 -0.01 0.01 -0.05 0.05 22 6 0.01 0.01 0.01 0.02 0.01 0.03 -0.06 -0.04 -0.09 23 1 0.03 -0.02 0.05 0.09 -0.06 0.12 -0.23 0.15 -0.35 24 1 -0.02 -0.00 -0.03 -0.05 -0.01 -0.06 0.15 0.04 0.19 25 1 -0.01 -0.08 0.01 -0.03 -0.18 0.01 0.10 0.54 -0.04 26 1 0.02 -0.01 0.04 0.05 -0.02 0.08 -0.12 0.04 -0.22 27 1 -0.03 -0.01 -0.05 -0.07 -0.03 -0.11 0.24 0.11 0.33 28 7 -0.01 0.02 0.01 0.02 -0.00 0.01 -0.00 -0.00 -0.00 29 6 0.01 -0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 -0.01 30 6 0.01 -0.02 -0.02 -0.01 0.03 0.04 -0.01 0.00 0.01 31 6 -0.03 0.05 -0.01 0.05 -0.09 0.02 0.01 -0.02 0.01 32 6 -0.00 -0.01 0.04 0.00 0.02 -0.07 0.00 0.00 -0.02 33 6 0.02 -0.02 -0.04 -0.03 0.03 0.06 -0.01 0.01 0.02 34 6 -0.02 0.03 0.01 0.04 -0.06 -0.01 0.01 -0.01 -0.00 35 6 0.01 -0.03 0.05 -0.02 0.06 -0.08 -0.00 0.01 -0.02 36 1 0.10 -0.19 0.05 -0.17 0.33 -0.08 -0.05 0.08 -0.02 37 1 -0.04 0.10 -0.10 0.07 -0.17 0.17 0.02 -0.05 0.05 38 1 0.11 -0.10 -0.25 -0.20 0.17 0.42 -0.05 0.04 0.11 39 1 0.05 -0.09 0.04 -0.07 0.16 -0.07 -0.02 0.04 -0.02 40 1 -0.07 0.15 -0.19 0.09 -0.26 0.30 0.02 -0.07 0.07 41 1 0.00 -0.01 -0.01 0.03 -0.03 0.04 0.01 -0.00 -0.01 42 1 -0.03 0.02 0.01 0.04 -0.00 -0.05 0.02 -0.03 -0.01 43 6 -0.00 0.00 -0.03 -0.00 0.00 -0.01 0.01 0.02 -0.00 44 6 0.02 -0.03 0.03 0.01 -0.02 0.01 0.04 0.01 0.01 45 6 0.07 0.07 -0.02 0.04 0.04 -0.01 0.02 0.02 -0.01 46 6 -0.06 0.01 -0.04 -0.03 0.01 -0.02 -0.03 0.00 -0.02 47 6 0.03 -0.05 0.05 0.01 -0.03 0.02 0.02 -0.01 0.02 48 6 0.03 0.06 -0.03 0.02 0.03 -0.02 0.00 0.01 -0.01 49 6 -0.10 -0.01 -0.02 -0.05 -0.01 -0.01 -0.03 -0.01 -0.00 50 1 -0.30 -0.29 0.05 -0.15 -0.15 0.02 -0.12 -0.14 0.02 51 1 0.22 0.08 0.05 0.12 0.04 0.03 0.02 0.01 0.01 52 1 0.16 -0.34 0.31 0.08 -0.18 0.16 0.06 -0.10 0.10 53 1 -0.19 -0.14 0.02 -0.09 -0.06 0.00 -0.10 -0.07 0.01 54 1 0.38 0.10 0.11 0.19 0.05 0.05 0.08 0.03 0.01 55 8 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 56 1 0.04 0.01 0.00 -0.02 0.01 0.03 -0.06 -0.05 -0.06 57 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 91 92 93 A A A Frequencies -- 1163.8346 1177.9735 1179.8280 Red. masses -- 3.0703 1.1759 1.1317 Frc consts -- 2.4503 0.9614 0.9281 IR Inten -- 29.7132 0.8893 0.4973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 14 7 -0.03 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.12 0.07 -0.05 0.00 0.01 -0.00 -0.00 -0.00 0.00 17 6 0.04 0.00 0.07 0.01 0.00 0.01 -0.00 0.00 -0.00 18 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.02 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.01 0.02 0.02 -0.00 0.01 -0.01 0.01 -0.01 0.01 24 1 -0.06 -0.02 -0.10 0.01 0.01 0.01 -0.02 -0.01 -0.02 25 1 -0.02 -0.13 0.02 -0.01 -0.04 0.00 0.01 0.05 -0.00 26 1 -0.05 0.05 -0.10 -0.01 0.01 -0.03 0.01 -0.02 0.03 27 1 -0.10 -0.07 -0.09 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 28 7 -0.19 -0.10 0.03 0.01 -0.02 -0.01 0.01 -0.00 -0.00 29 6 0.10 0.01 -0.03 -0.01 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.04 -0.07 0.00 -0.02 0.03 -0.01 -0.00 0.00 -0.00 31 6 0.01 -0.00 0.01 -0.00 0.01 -0.02 -0.00 0.00 -0.00 32 6 -0.00 0.01 -0.02 0.03 -0.05 0.01 -0.00 -0.00 0.00 33 6 0.00 -0.01 0.00 -0.03 0.03 0.06 0.00 -0.00 -0.00 34 6 -0.01 0.01 0.00 -0.00 0.02 -0.05 0.00 -0.00 0.00 35 6 0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 36 1 -0.08 0.06 -0.01 0.14 -0.23 -0.00 -0.00 0.01 -0.00 37 1 -0.02 0.02 -0.01 -0.06 0.23 -0.40 0.00 -0.01 0.02 38 1 0.02 -0.01 -0.00 -0.25 0.23 0.54 0.01 -0.01 -0.02 39 1 -0.05 0.08 -0.02 0.26 -0.43 0.01 -0.00 0.00 0.00 40 1 -0.04 -0.04 -0.00 -0.02 0.06 -0.11 -0.00 -0.00 -0.00 41 1 -0.27 0.39 -0.23 -0.01 -0.00 0.00 0.00 -0.01 0.00 42 1 0.16 -0.35 0.08 0.03 -0.04 0.01 -0.00 0.01 -0.00 43 6 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 44 6 0.22 0.11 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 45 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 0.01 46 6 -0.08 -0.00 -0.03 -0.01 -0.00 -0.00 -0.03 -0.04 0.02 47 6 0.03 0.02 -0.00 0.00 0.00 -0.00 -0.02 0.05 -0.05 48 6 -0.04 -0.07 0.03 -0.00 -0.00 0.00 0.05 0.00 0.02 49 6 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 50 1 -0.14 -0.23 0.08 -0.01 -0.02 0.01 -0.11 -0.15 0.05 51 1 -0.21 -0.07 -0.02 -0.01 -0.00 0.00 0.48 0.03 0.19 52 1 0.02 0.05 -0.03 -0.00 0.01 -0.01 -0.22 0.47 -0.43 53 1 -0.21 -0.16 0.02 -0.02 -0.02 0.01 -0.28 -0.34 0.13 54 1 -0.25 0.02 -0.10 -0.01 0.00 -0.00 0.14 0.00 0.05 55 8 -0.03 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 56 1 0.03 0.04 -0.09 -0.05 -0.00 0.01 -0.01 -0.00 0.00 57 8 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 58 1 -0.06 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 1180.1092 1184.6495 1199.9235 Red. masses -- 1.1313 3.1828 1.1430 Frc consts -- 0.9283 2.6317 0.9697 IR Inten -- 1.2539 29.9881 4.6324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 14 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 -0.01 -0.04 0.00 0.00 0.00 -0.00 16 6 0.01 0.00 0.01 -0.01 0.03 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.03 0.02 0.04 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 19 6 0.02 -0.02 0.04 -0.00 -0.02 0.00 -0.00 0.00 -0.00 20 6 0.01 0.07 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.03 -0.02 -0.04 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 22 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 23 1 0.07 -0.09 0.13 0.00 0.01 -0.00 0.01 -0.01 0.02 24 1 -0.27 -0.22 -0.33 -0.04 -0.01 -0.05 -0.02 -0.01 -0.02 25 1 0.12 0.64 -0.05 0.01 0.02 0.00 0.00 0.00 -0.00 26 1 0.19 -0.26 0.39 0.01 -0.04 0.04 -0.01 0.01 -0.02 27 1 -0.10 -0.08 -0.12 -0.10 -0.10 -0.12 0.01 0.01 0.02 28 7 -0.01 0.00 0.00 0.18 -0.15 -0.11 -0.00 0.00 0.00 29 6 0.01 -0.00 -0.01 -0.08 0.02 0.13 0.00 0.00 -0.01 30 6 0.00 -0.01 0.00 -0.10 0.18 -0.08 0.00 -0.01 0.01 31 6 0.00 -0.00 0.00 -0.01 0.03 -0.03 -0.00 0.01 -0.01 32 6 0.00 -0.00 -0.00 0.01 -0.03 0.07 0.01 -0.01 -0.00 33 6 -0.00 0.00 0.00 -0.00 0.02 -0.03 0.00 -0.00 0.00 34 6 -0.00 0.00 -0.00 0.04 -0.07 0.01 -0.00 -0.00 0.01 35 6 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 36 1 0.00 -0.00 0.00 0.12 -0.18 -0.02 -0.08 0.13 0.00 37 1 -0.01 0.03 -0.04 0.10 -0.30 0.37 0.01 -0.05 0.10 38 1 -0.02 0.01 0.04 0.11 -0.08 -0.28 -0.01 0.00 0.02 39 1 0.01 -0.01 -0.00 0.05 -0.11 0.08 0.07 -0.11 -0.00 40 1 -0.00 0.00 -0.01 0.00 -0.04 0.09 -0.03 0.07 -0.13 41 1 -0.01 0.01 -0.01 -0.10 0.01 0.04 -0.01 0.02 -0.01 42 1 0.00 -0.01 -0.00 0.10 -0.15 0.10 -0.00 -0.01 -0.00 43 6 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 0.01 0.00 44 6 0.00 0.00 0.00 0.08 0.04 -0.01 -0.01 -0.01 0.00 45 6 -0.00 0.00 -0.00 0.01 0.01 0.01 0.05 0.01 0.02 46 6 0.00 0.00 -0.00 -0.03 -0.00 -0.01 -0.03 -0.04 0.02 47 6 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 48 6 -0.00 -0.00 -0.00 -0.02 -0.02 0.01 -0.04 0.00 -0.02 49 6 0.00 0.00 -0.00 0.01 0.00 0.01 0.03 0.04 -0.02 50 1 0.01 0.01 -0.00 -0.04 -0.08 0.02 0.29 0.38 -0.12 51 1 -0.04 -0.00 -0.01 -0.15 -0.03 -0.04 -0.40 -0.02 -0.16 52 1 0.01 -0.03 0.03 0.03 -0.04 0.05 -0.01 0.01 -0.01 53 1 0.01 0.02 -0.01 -0.07 -0.05 0.00 -0.30 -0.36 0.14 54 1 -0.02 0.00 -0.01 -0.04 -0.00 -0.03 0.45 0.03 0.18 55 8 0.00 -0.00 -0.00 -0.05 0.06 0.02 0.00 -0.00 -0.00 56 1 0.02 0.00 -0.01 -0.50 -0.05 0.08 0.00 -0.00 -0.01 57 8 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 58 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1203.6246 1206.0328 1211.4619 Red. masses -- 1.1647 1.1595 2.8031 Frc consts -- 0.9941 0.9936 2.4239 IR Inten -- 3.8734 1.2617 29.1777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.02 4 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 5 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 7 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.02 8 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.04 0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 11 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.01 12 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 14 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 0.02 16 6 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.11 -0.01 -0.12 17 6 0.02 0.00 0.03 -0.00 -0.00 -0.00 0.17 0.04 0.24 18 6 -0.00 -0.01 -0.00 -0.03 -0.03 -0.04 -0.00 -0.03 0.01 19 6 -0.00 -0.01 -0.00 0.02 -0.02 0.04 -0.04 -0.06 -0.04 20 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.01 0.02 21 6 -0.00 0.01 -0.00 0.03 0.02 0.04 -0.04 0.05 -0.08 22 6 0.00 0.00 -0.00 -0.02 0.03 -0.05 0.03 -0.03 0.05 23 1 -0.03 0.04 -0.06 -0.20 0.26 -0.37 -0.08 0.12 -0.14 24 1 0.01 0.02 0.01 0.28 0.22 0.35 -0.14 -0.03 -0.21 25 1 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.05 0.03 26 1 0.01 -0.02 0.02 0.18 -0.24 0.38 -0.14 0.06 -0.24 27 1 -0.05 -0.05 -0.07 -0.27 -0.22 -0.34 -0.25 -0.24 -0.29 28 7 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.02 -0.01 29 6 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.03 0.04 -0.01 30 6 0.02 -0.03 0.01 0.01 -0.01 0.01 0.05 -0.06 0.03 31 6 -0.01 0.03 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.03 32 6 0.03 -0.04 -0.01 -0.00 0.01 -0.01 -0.01 0.03 -0.03 33 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 34 6 0.00 -0.01 0.04 -0.00 0.01 -0.00 -0.02 0.03 -0.00 35 6 -0.03 0.04 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 36 1 -0.27 0.43 0.00 0.01 -0.02 0.00 0.02 -0.03 0.01 37 1 0.05 -0.19 0.34 -0.01 0.04 -0.05 -0.04 0.13 -0.17 38 1 -0.01 0.01 0.04 -0.00 0.00 0.01 -0.01 0.00 0.02 39 1 0.25 -0.41 -0.00 -0.03 0.05 -0.01 -0.10 0.17 -0.03 40 1 -0.07 0.26 -0.42 0.00 -0.02 0.03 0.03 -0.02 0.05 41 1 0.01 0.00 0.00 -0.01 0.02 -0.01 0.06 -0.08 0.01 42 1 -0.02 0.02 -0.00 -0.00 0.01 -0.00 -0.11 0.18 -0.03 43 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 44 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.03 -0.02 -0.00 45 6 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 46 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 47 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 48 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 49 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 50 1 -0.08 -0.10 0.03 0.02 0.03 -0.01 0.03 0.04 -0.02 51 1 0.12 0.01 0.04 -0.04 -0.00 -0.01 0.02 0.01 -0.00 52 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 53 1 0.10 0.11 -0.04 -0.03 -0.03 0.01 0.01 0.00 0.00 54 1 -0.12 -0.01 -0.05 0.03 0.00 0.01 0.05 -0.00 0.02 55 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 1 -0.01 -0.01 -0.04 -0.00 0.00 0.02 -0.24 -0.08 -0.45 57 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 58 1 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.13 -0.03 -0.05 100 101 102 A A A Frequencies -- 1220.1547 1234.8580 1239.8900 Red. masses -- 3.2706 2.2976 2.3565 Frc consts -- 2.8688 2.0642 2.1344 IR Inten -- 22.8349 131.2114 6.7028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.25 -0.09 -0.08 0.02 -0.00 0.24 2 6 0.00 -0.00 0.01 -0.09 0.03 0.02 -0.01 -0.02 -0.08 3 1 -0.00 0.00 -0.00 0.23 -0.03 -0.07 -0.04 -0.13 0.15 4 1 -0.01 -0.01 0.00 0.08 -0.20 0.23 0.09 0.24 -0.06 5 1 -0.00 -0.02 0.01 0.08 0.13 -0.27 -0.01 0.22 0.04 6 6 0.00 -0.01 0.01 -0.10 0.03 0.02 0.00 0.02 -0.09 7 1 -0.02 -0.03 -0.02 0.25 -0.02 -0.02 0.04 0.19 0.14 8 1 0.01 0.03 -0.00 -0.00 -0.21 -0.22 -0.11 -0.20 0.08 9 1 -0.01 0.02 -0.01 0.18 0.18 0.21 -0.00 -0.27 0.00 10 6 0.00 -0.01 0.01 -0.07 0.03 0.04 0.01 -0.00 -0.09 11 1 0.04 -0.00 0.01 0.02 -0.10 -0.12 -0.24 0.11 0.04 12 1 -0.00 0.02 -0.00 -0.29 0.02 -0.18 0.18 -0.05 0.10 13 1 0.00 0.01 -0.02 0.11 0.03 -0.08 -0.23 -0.02 0.09 14 7 0.01 -0.01 0.00 -0.07 0.02 0.00 -0.06 0.01 -0.08 15 6 -0.01 0.04 0.01 0.04 -0.01 -0.01 0.09 -0.02 -0.07 16 6 -0.01 -0.02 -0.04 -0.01 -0.00 0.00 -0.05 0.00 0.03 17 6 0.04 -0.00 0.07 0.02 0.01 0.01 0.03 0.02 0.01 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 19 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.02 -0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 23 1 -0.07 0.09 -0.11 0.00 0.00 -0.01 0.01 0.00 -0.02 24 1 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 0.00 0.01 0.00 25 1 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 26 1 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.03 27 1 -0.09 -0.08 -0.11 -0.02 -0.02 -0.03 -0.05 -0.06 -0.08 28 7 -0.17 0.11 0.10 -0.00 0.00 0.00 -0.01 0.01 0.01 29 6 0.11 -0.14 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 30 6 -0.10 0.23 -0.08 -0.00 0.00 -0.00 -0.00 0.01 -0.00 31 6 -0.01 0.03 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 0.02 -0.05 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 33 6 -0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 34 6 0.04 -0.06 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 6 -0.00 0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.14 -0.20 -0.03 -0.01 0.01 0.00 0.01 -0.01 -0.00 37 1 0.10 -0.24 0.26 0.00 -0.01 0.01 0.00 -0.01 0.01 38 1 0.02 -0.01 -0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.06 -0.13 0.08 0.01 -0.01 0.00 -0.00 0.00 0.00 40 1 0.04 -0.11 0.20 -0.01 0.00 -0.01 0.01 -0.00 0.01 41 1 0.27 -0.33 0.02 -0.01 0.01 -0.00 0.03 -0.03 -0.00 42 1 0.17 -0.25 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 43 6 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 44 6 -0.05 -0.03 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 45 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 46 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 47 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 6 0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 49 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 50 1 0.05 0.08 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 51 1 0.06 0.02 0.01 0.02 0.00 0.00 0.01 0.01 0.00 52 1 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 53 1 0.02 0.00 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 54 1 0.06 0.00 0.02 0.01 -0.00 0.00 0.02 -0.00 0.01 55 8 0.03 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 1 0.33 0.02 -0.22 -0.01 -0.02 -0.09 -0.06 -0.03 -0.19 57 8 -0.00 -0.00 -0.01 0.02 -0.00 0.03 0.04 -0.00 0.07 58 1 0.08 -0.02 -0.03 -0.40 0.10 0.14 -0.53 0.12 0.12 103 104 105 A A A Frequencies -- 1244.9796 1277.4002 1283.1492 Red. masses -- 2.7567 1.8955 2.0722 Frc consts -- 2.5175 1.8224 2.0102 IR Inten -- 22.1793 135.0155 142.5592 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.33 -0.02 0.06 -0.00 0.07 0.01 0.01 0.03 2 6 -0.05 -0.09 -0.02 -0.02 -0.00 -0.02 -0.00 -0.00 -0.01 3 1 0.04 -0.28 0.27 0.04 -0.04 0.02 0.00 -0.02 0.01 4 1 0.14 0.04 0.13 0.05 0.03 0.04 0.01 0.02 0.01 5 1 -0.02 0.15 0.06 0.01 0.10 -0.04 0.00 0.03 -0.00 6 6 -0.02 -0.09 0.02 -0.02 0.01 -0.02 -0.00 0.00 -0.01 7 1 -0.09 -0.27 -0.21 0.05 0.02 0.02 0.01 0.01 0.00 8 1 0.06 0.03 -0.13 -0.03 -0.10 -0.02 -0.01 -0.03 -0.00 9 1 -0.07 0.07 -0.09 0.04 -0.04 0.05 0.00 -0.02 0.01 10 6 -0.04 -0.13 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.01 11 1 0.30 0.08 0.25 -0.05 0.02 -0.00 -0.02 0.01 0.01 12 1 0.05 0.31 -0.04 -0.01 0.00 -0.01 0.01 0.00 0.00 13 1 -0.28 0.16 -0.29 -0.06 0.01 -0.00 -0.03 0.00 -0.00 14 7 -0.02 -0.03 -0.00 0.04 -0.01 -0.03 0.00 0.00 -0.01 15 6 0.01 -0.00 -0.00 -0.07 -0.01 0.04 -0.02 -0.03 0.00 16 6 -0.00 0.01 0.01 0.00 0.01 -0.11 -0.00 -0.00 -0.13 17 6 -0.00 0.00 -0.01 -0.01 -0.10 0.05 -0.01 -0.12 0.07 18 6 -0.00 -0.00 -0.00 0.03 0.04 0.02 0.03 0.04 0.03 19 6 0.00 0.00 0.00 -0.02 0.02 -0.04 -0.02 0.02 -0.05 20 6 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.04 0.01 21 6 -0.00 -0.00 0.00 0.02 0.03 0.02 0.02 0.04 0.02 22 6 -0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.01 0.04 -0.03 23 1 0.01 -0.01 0.01 -0.07 0.10 -0.12 -0.09 0.13 -0.15 24 1 0.00 0.00 0.01 -0.08 -0.05 -0.10 -0.10 -0.06 -0.14 25 1 -0.00 -0.00 -0.00 0.01 0.06 -0.00 0.02 0.08 -0.00 26 1 0.00 -0.00 0.00 0.03 -0.04 0.06 0.04 -0.06 0.08 27 1 -0.00 -0.00 -0.01 0.04 0.07 0.07 0.03 0.07 0.07 28 7 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.02 29 6 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 30 6 0.00 -0.00 0.00 0.04 0.02 -0.02 -0.03 -0.02 0.02 31 6 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 34 6 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 35 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 36 1 -0.00 0.00 0.00 -0.02 0.04 0.01 0.02 -0.03 -0.01 37 1 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.00 0.01 38 1 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 39 1 0.00 -0.00 -0.00 0.02 -0.03 0.01 -0.03 0.05 -0.01 40 1 -0.00 0.00 -0.01 0.02 -0.02 0.06 -0.02 0.01 -0.05 41 1 -0.03 0.03 -0.00 0.29 -0.35 0.03 -0.24 0.31 -0.02 42 1 0.01 -0.00 0.00 -0.35 0.39 0.02 0.33 -0.38 -0.02 43 6 -0.00 -0.00 0.00 -0.07 -0.09 -0.02 0.08 0.12 0.02 44 6 0.00 0.00 -0.00 0.09 0.03 0.02 -0.10 -0.04 -0.02 45 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 46 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.03 -0.01 0.02 47 6 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 48 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.02 0.03 -0.01 49 6 0.00 -0.00 0.00 0.02 0.02 -0.01 -0.02 -0.03 0.01 50 1 -0.00 -0.01 0.00 -0.03 -0.04 0.01 0.04 0.05 -0.02 51 1 -0.00 -0.00 -0.00 -0.07 -0.03 -0.01 0.09 0.03 0.01 52 1 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.01 -0.02 0.02 53 1 -0.00 -0.00 -0.00 -0.09 -0.07 0.01 0.10 0.08 -0.01 54 1 -0.00 -0.00 -0.00 -0.12 0.00 -0.04 0.15 -0.01 0.05 55 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 56 1 -0.00 -0.00 -0.04 0.08 0.11 0.49 -0.13 0.07 0.55 57 8 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 58 1 -0.06 -0.02 0.02 0.10 -0.03 -0.06 -0.00 0.00 -0.01 106 107 108 A A A Frequencies -- 1293.7329 1310.8770 1316.6484 Red. masses -- 2.8332 4.0370 5.0356 Frc consts -- 2.7939 4.0873 5.1433 IR Inten -- 100.7612 11.6324 4.3162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 -0.17 -0.01 0.00 -0.01 -0.00 0.00 -0.01 2 6 0.05 -0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.09 0.07 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 1 -0.11 -0.06 -0.09 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 5 1 -0.03 -0.20 0.10 -0.00 -0.01 0.01 -0.00 -0.01 0.00 6 6 0.05 -0.02 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.12 -0.05 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.07 0.21 0.04 0.01 0.01 0.00 0.00 0.01 0.00 9 1 -0.09 0.09 -0.11 -0.01 0.01 -0.01 -0.00 0.00 -0.00 10 6 0.03 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.12 -0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 12 1 0.04 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.11 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 14 7 -0.11 0.03 0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 15 6 0.20 -0.08 -0.13 0.02 -0.01 -0.01 0.01 -0.00 -0.00 16 6 -0.05 0.02 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.00 17 6 0.01 -0.08 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 18 6 0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.03 0.07 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.07 -0.04 -0.09 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 25 1 0.01 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.02 -0.04 0.04 0.00 -0.00 0.01 0.00 -0.00 0.00 27 1 0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 28 7 -0.01 0.01 0.00 0.01 -0.00 0.02 -0.03 0.00 -0.00 29 6 0.02 -0.01 0.01 -0.06 0.11 -0.08 0.00 0.01 -0.02 30 6 0.02 0.00 -0.03 -0.08 0.04 0.30 -0.01 0.02 0.06 31 6 -0.00 0.00 0.01 0.00 0.05 -0.14 -0.00 0.01 -0.03 32 6 -0.01 0.01 0.01 0.09 -0.14 -0.05 0.02 -0.03 -0.01 33 6 0.00 -0.00 -0.01 -0.06 0.05 0.13 -0.01 0.01 0.03 34 6 0.00 -0.01 0.01 -0.03 0.10 -0.15 -0.01 0.02 -0.03 35 6 -0.01 0.01 0.01 0.09 -0.15 -0.03 0.02 -0.03 -0.00 36 1 -0.02 0.04 0.01 0.08 -0.11 -0.02 0.01 -0.01 -0.00 37 1 -0.00 0.01 -0.02 0.04 -0.14 0.26 0.01 -0.03 0.05 38 1 -0.00 0.00 0.01 0.08 -0.06 -0.17 0.01 -0.01 -0.03 39 1 0.03 -0.04 0.01 -0.23 0.39 -0.05 -0.04 0.07 -0.01 40 1 0.00 -0.02 0.05 -0.03 0.14 -0.30 0.00 0.01 -0.03 41 1 0.12 -0.15 -0.00 0.29 -0.27 0.09 0.16 -0.18 0.00 42 1 -0.18 0.21 0.02 0.11 -0.20 -0.03 -0.10 0.09 0.00 43 6 -0.02 -0.02 -0.01 -0.04 -0.05 -0.01 -0.03 -0.05 0.03 44 6 0.02 0.00 0.01 0.06 -0.02 0.04 -0.11 0.27 -0.22 45 6 -0.00 0.00 -0.00 -0.02 0.00 -0.01 0.19 -0.02 0.09 46 6 -0.00 0.01 -0.01 0.01 0.03 -0.02 -0.13 -0.17 0.07 47 6 0.00 -0.00 0.00 0.01 -0.02 0.02 -0.06 0.14 -0.12 48 6 -0.01 -0.01 0.00 -0.04 -0.01 -0.01 0.20 -0.01 0.09 49 6 0.01 0.01 -0.00 0.02 0.03 -0.01 -0.10 -0.16 0.07 50 1 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.10 -0.18 0.06 51 1 -0.01 -0.01 0.00 0.03 -0.01 0.02 -0.45 -0.04 -0.14 52 1 -0.00 0.01 -0.01 -0.01 0.03 -0.03 0.07 -0.16 0.15 53 1 -0.03 -0.02 0.00 -0.08 -0.08 0.02 0.28 0.31 -0.11 54 1 -0.04 0.00 -0.01 -0.09 0.01 -0.04 0.15 -0.02 0.08 55 8 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.00 -0.01 56 1 -0.07 0.05 0.23 0.02 0.02 0.04 0.03 0.01 0.01 57 8 0.02 0.01 0.08 0.00 0.00 0.01 0.00 0.00 0.00 58 1 -0.58 0.14 0.23 -0.05 0.01 0.02 -0.02 0.01 0.01 109 110 111 A A A Frequencies -- 1329.3529 1352.3995 1357.9598 Red. masses -- 2.0567 1.6897 1.4376 Frc consts -- 2.1414 1.8209 1.5619 IR Inten -- 48.2918 62.5147 3.9974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 14 7 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.04 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 16 6 0.09 -0.02 -0.06 -0.09 -0.00 -0.03 -0.01 0.00 0.00 17 6 0.00 0.12 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.00 18 6 -0.05 -0.05 -0.07 -0.06 -0.03 -0.08 -0.01 -0.00 -0.01 19 6 0.04 -0.05 0.08 0.02 -0.03 0.05 0.00 -0.00 0.00 20 6 0.02 0.10 -0.01 0.02 0.10 -0.01 0.00 0.02 -0.00 21 6 -0.05 -0.05 -0.07 -0.04 -0.02 -0.05 -0.00 -0.00 -0.01 22 6 0.04 -0.05 0.07 0.05 -0.04 0.09 0.01 -0.01 0.02 23 1 -0.03 0.03 -0.03 -0.16 0.25 -0.34 -0.04 0.05 -0.07 24 1 0.08 0.06 0.10 -0.07 -0.04 -0.09 -0.02 -0.02 -0.03 25 1 -0.02 -0.12 0.01 -0.04 -0.22 0.02 -0.01 -0.05 0.00 26 1 -0.05 0.07 -0.10 0.04 -0.04 0.08 0.01 -0.02 0.03 27 1 0.03 0.04 0.07 0.23 0.21 0.27 0.05 0.05 0.06 28 7 -0.08 0.00 0.01 0.06 0.02 0.01 0.00 -0.00 0.00 29 6 0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 30 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.03 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 33 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 34 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 35 6 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 36 1 -0.01 0.01 0.00 -0.03 0.04 0.00 0.09 -0.14 -0.01 37 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.04 0.05 38 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.03 0.03 0.08 39 1 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.03 0.06 -0.00 40 1 0.00 -0.01 0.01 -0.00 -0.03 0.04 -0.02 0.08 -0.15 41 1 0.21 -0.23 -0.00 -0.21 0.24 0.01 0.04 -0.04 0.03 42 1 -0.12 0.09 0.02 0.12 -0.08 -0.03 0.02 -0.07 0.01 43 6 0.03 0.06 0.01 -0.03 -0.05 -0.01 -0.01 -0.02 0.01 44 6 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.02 0.06 -0.04 45 6 -0.01 -0.00 -0.00 0.03 0.00 0.01 -0.08 -0.03 -0.02 46 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 47 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.06 0.06 48 6 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.02 -0.02 0.00 49 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.08 0.06 -0.01 50 1 0.01 0.01 -0.00 0.04 0.06 -0.02 -0.31 -0.43 0.16 51 1 0.03 0.01 0.01 0.01 -0.00 0.01 -0.27 -0.03 -0.09 52 1 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.09 0.20 -0.18 53 1 0.02 0.02 -0.00 -0.04 -0.04 0.01 0.16 0.18 -0.06 54 1 0.05 0.00 0.02 -0.13 -0.00 -0.05 0.51 0.01 0.22 55 8 0.02 -0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.00 56 1 -0.55 -0.04 0.64 0.54 0.14 0.14 0.11 0.03 -0.02 57 8 0.01 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 58 1 -0.05 0.00 0.02 -0.04 0.01 0.01 -0.01 0.00 0.00 112 113 114 A A A Frequencies -- 1360.3922 1382.4744 1392.8341 Red. masses -- 1.5665 1.3542 1.2353 Frc consts -- 1.7081 1.5249 1.4120 IR Inten -- 16.4576 72.7693 17.5735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.09 0.07 3 1 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.20 -0.37 4 1 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.11 0.42 -0.18 5 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.21 0.32 -0.22 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.08 -0.04 7 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.09 0.19 0.27 8 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.33 0.12 9 1 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.21 0.30 0.08 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 11 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.05 0.00 0.01 12 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 0.05 -0.03 13 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.03 14 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 16 6 0.00 -0.01 -0.00 -0.06 -0.03 -0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.08 0.01 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 0.02 0.02 0.03 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.01 -0.03 0.03 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.04 0.01 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.01 -0.02 0.01 -0.03 0.00 -0.00 0.00 23 1 0.01 -0.02 0.02 0.14 -0.20 0.29 -0.00 0.00 -0.00 24 1 0.01 0.01 0.01 0.17 0.14 0.23 -0.00 -0.00 -0.00 25 1 0.00 0.02 -0.00 0.05 0.25 -0.02 -0.00 -0.00 0.00 26 1 -0.01 0.01 -0.01 -0.12 0.15 -0.25 0.00 -0.00 0.00 27 1 -0.02 -0.02 -0.02 -0.22 -0.18 -0.28 0.00 0.00 0.00 28 7 0.00 0.00 -0.01 0.04 0.04 0.01 -0.00 -0.00 -0.00 29 6 0.02 -0.04 0.03 -0.00 -0.03 -0.00 0.00 0.00 0.00 30 6 0.01 -0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 31 6 -0.03 0.07 -0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 6 0.02 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 33 6 -0.04 0.04 0.09 0.00 -0.00 -0.01 0.00 -0.00 -0.00 34 6 -0.01 0.03 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 6 0.05 -0.09 0.03 -0.00 0.01 -0.00 -0.00 0.00 0.00 36 1 -0.27 0.43 0.03 0.02 -0.04 -0.00 0.00 -0.00 0.00 37 1 -0.03 0.11 -0.15 0.01 -0.02 0.03 0.00 -0.00 0.00 38 1 0.10 -0.09 -0.23 -0.01 0.01 0.03 -0.00 0.00 0.00 39 1 0.09 -0.15 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 40 1 0.06 -0.27 0.48 -0.01 0.02 -0.05 -0.00 0.00 -0.00 41 1 -0.18 0.19 -0.06 -0.16 0.19 0.04 0.00 -0.00 -0.00 42 1 -0.10 0.22 -0.02 0.07 -0.06 -0.02 -0.00 0.00 0.00 43 6 0.02 0.01 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 44 6 -0.02 0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 45 6 -0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 47 6 0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 6 0.03 0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 50 1 -0.11 -0.15 0.06 -0.02 -0.03 0.01 0.00 0.00 -0.00 51 1 -0.08 -0.01 -0.03 -0.04 -0.01 -0.01 0.00 0.00 0.00 52 1 -0.03 0.07 -0.07 -0.01 0.01 -0.01 0.00 -0.00 0.00 53 1 0.06 0.07 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 1 0.21 0.01 0.09 -0.01 0.00 0.00 -0.00 -0.00 -0.00 55 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 56 1 -0.03 -0.01 0.01 0.35 0.12 0.43 -0.00 -0.00 0.00 57 8 0.00 0.00 -0.00 0.01 0.00 0.02 0.00 0.00 0.00 58 1 0.02 -0.01 -0.01 -0.05 0.01 0.02 0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 1396.8914 1397.4340 1421.9727 Red. masses -- 1.3101 1.2395 1.2344 Frc consts -- 1.5062 1.4261 1.4705 IR Inten -- 36.0429 31.3720 18.7070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.00 0.00 2 6 0.00 -0.01 0.01 -0.00 0.04 -0.04 -0.01 -0.05 0.04 3 1 -0.01 0.03 -0.06 0.03 -0.11 0.19 0.02 0.11 -0.23 4 1 -0.03 0.06 -0.04 0.09 -0.20 0.12 -0.06 0.25 -0.10 5 1 0.04 0.05 -0.04 -0.12 -0.15 0.14 0.13 0.17 -0.15 6 6 0.01 0.02 0.01 -0.03 -0.06 -0.04 0.01 0.06 0.04 7 1 -0.03 -0.05 -0.08 0.11 0.17 0.24 -0.04 -0.15 -0.22 8 1 0.02 -0.10 -0.04 -0.05 0.30 0.14 0.04 -0.25 -0.12 9 1 -0.07 -0.08 -0.03 0.22 0.24 0.11 -0.17 -0.23 -0.06 10 6 0.02 -0.00 0.01 -0.08 0.01 -0.04 -0.10 0.02 -0.04 11 1 -0.11 -0.02 -0.02 0.35 0.07 0.07 0.40 0.06 0.05 12 1 -0.08 0.00 -0.08 0.25 -0.02 0.28 0.28 -0.02 0.33 13 1 -0.09 0.06 -0.03 0.30 -0.19 0.09 0.35 -0.20 0.07 14 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 16 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.01 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.02 0.02 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 28 7 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 29 6 0.06 -0.10 0.02 0.02 -0.03 0.01 -0.00 0.00 -0.00 30 6 -0.03 0.03 0.04 -0.01 0.01 0.01 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 0.03 -0.05 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 33 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 6 -0.00 0.02 -0.05 -0.00 0.01 -0.01 0.00 -0.00 0.00 35 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.10 -0.18 0.01 0.03 -0.05 0.00 -0.00 0.00 -0.00 37 1 0.04 -0.14 0.22 0.01 -0.04 0.07 -0.00 0.00 -0.00 38 1 -0.08 0.07 0.17 -0.02 0.02 0.05 0.00 -0.00 -0.00 39 1 -0.13 0.20 0.00 -0.04 0.06 0.00 0.00 -0.00 -0.00 40 1 -0.03 0.11 -0.17 -0.01 0.03 -0.05 0.00 -0.00 0.00 41 1 -0.32 0.36 -0.10 -0.10 0.11 -0.03 0.00 -0.00 0.00 42 1 -0.27 0.53 -0.08 -0.08 0.16 -0.02 0.00 -0.00 0.00 43 6 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 44 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 45 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 48 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 51 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 56 1 -0.15 -0.04 -0.03 -0.04 -0.01 0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 58 1 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.04 -0.01 -0.02 118 119 120 A A A Frequencies -- 1457.7842 1471.3116 1476.8690 Red. masses -- 1.9728 1.0463 1.9699 Frc consts -- 2.4701 1.3345 2.5316 IR Inten -- 236.1113 0.1821 13.8625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.04 -0.01 -0.01 0.00 -0.00 0.00 3 1 -0.01 0.00 0.00 0.35 -0.01 -0.24 -0.00 0.00 -0.00 4 1 -0.01 -0.01 -0.01 0.33 0.28 0.24 -0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.15 -0.12 0.19 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.03 -0.02 0.02 0.00 0.00 -0.00 7 1 0.00 0.00 0.00 -0.26 0.16 0.20 -0.00 -0.00 -0.00 8 1 0.00 0.00 -0.01 0.07 -0.17 -0.15 -0.00 -0.00 0.00 9 1 -0.01 0.00 -0.01 -0.18 0.30 -0.26 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.14 -0.05 -0.07 -0.00 -0.00 -0.00 12 1 0.00 0.00 0.00 -0.06 -0.24 0.02 0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 -0.15 0.01 0.10 0.00 0.00 -0.00 14 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.04 -0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.02 0.01 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 0.01 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.08 -0.08 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.03 -0.16 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 26 1 0.05 -0.09 0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 28 7 0.05 0.18 0.04 0.00 0.00 0.00 -0.00 0.00 0.01 29 6 0.01 -0.05 -0.06 0.00 -0.00 -0.00 -0.02 0.00 0.02 30 6 -0.02 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 6 -0.02 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 33 6 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 6 0.01 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 35 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.02 -0.02 -0.02 0.00 -0.00 -0.00 -0.01 0.02 0.00 37 1 -0.01 0.04 -0.10 -0.00 0.00 -0.00 -0.00 0.00 0.01 38 1 0.05 -0.05 -0.11 0.00 -0.00 -0.00 -0.01 0.01 0.01 39 1 0.07 -0.11 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 40 1 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 41 1 -0.17 0.35 0.39 -0.00 0.00 0.00 -0.01 -0.09 -0.24 42 1 -0.04 -0.34 0.09 -0.00 -0.00 0.00 0.22 0.09 -0.12 43 6 -0.09 -0.11 -0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.02 44 6 0.02 0.00 0.01 0.00 -0.00 0.00 0.05 -0.10 0.09 45 6 0.03 0.00 0.00 0.00 0.00 -0.00 0.04 0.08 -0.03 46 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.12 -0.07 -0.00 47 6 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.04 -0.07 0.07 48 6 0.02 -0.00 0.01 0.00 0.00 0.00 0.12 0.06 0.01 49 6 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.08 0.01 -0.04 50 1 -0.05 -0.04 0.01 -0.00 0.00 -0.00 0.01 0.15 -0.09 51 1 -0.11 -0.01 -0.04 -0.00 0.00 -0.00 -0.36 0.04 -0.19 52 1 -0.03 0.05 -0.05 -0.00 0.00 -0.00 -0.19 0.41 -0.38 53 1 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.21 0.34 -0.16 54 1 -0.09 0.00 -0.03 -0.00 0.00 -0.00 -0.12 0.08 -0.11 55 8 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 56 1 -0.56 -0.13 0.02 -0.00 -0.00 0.00 -0.02 -0.00 0.01 57 8 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 1 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 1483.4170 1485.3383 1485.3665 Red. masses -- 1.0767 1.3119 1.9734 Frc consts -- 1.3960 1.7053 2.5653 IR Inten -- 30.6952 35.7543 14.9698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 -0.12 -0.04 0.17 -0.04 0.02 -0.02 0.05 -0.02 0.01 4 1 -0.22 -0.12 -0.17 0.02 -0.02 0.02 -0.02 0.02 -0.02 5 1 0.10 -0.00 -0.19 -0.01 0.05 0.04 0.01 -0.05 -0.04 6 6 -0.01 -0.02 0.03 -0.01 -0.00 0.01 0.01 0.00 -0.01 7 1 0.15 0.11 0.18 0.16 -0.02 -0.00 -0.14 0.01 -0.00 8 1 0.19 0.08 -0.37 0.05 0.11 -0.09 -0.04 -0.09 0.08 9 1 -0.25 0.08 -0.24 -0.04 -0.08 0.00 0.03 0.07 0.00 10 6 0.01 0.01 -0.03 0.01 0.01 -0.01 -0.00 -0.01 0.01 11 1 0.13 0.23 0.26 0.08 0.04 0.04 -0.07 -0.02 -0.02 12 1 -0.16 -0.12 -0.15 -0.06 -0.12 -0.03 0.05 0.11 0.02 13 1 -0.14 -0.19 0.38 -0.10 -0.04 0.12 0.08 0.02 -0.09 14 7 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.03 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.01 17 6 0.00 0.02 -0.00 -0.01 -0.06 0.00 0.02 0.08 -0.00 18 6 0.00 -0.01 0.01 -0.01 0.02 -0.03 0.02 -0.03 0.04 19 6 -0.01 0.00 -0.01 0.03 -0.00 0.04 -0.04 0.00 -0.06 20 6 0.00 0.01 -0.00 -0.01 -0.04 0.00 0.01 0.07 -0.00 21 6 0.01 -0.00 0.01 -0.03 0.00 -0.04 0.04 -0.01 0.06 22 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.03 -0.03 -0.04 23 1 0.00 -0.02 0.01 -0.02 0.08 -0.05 0.02 -0.11 0.08 24 1 -0.02 -0.03 -0.03 0.07 0.09 0.08 -0.11 -0.13 -0.12 25 1 -0.01 -0.07 0.01 0.04 0.22 -0.02 -0.06 -0.33 0.03 26 1 0.01 -0.03 0.03 -0.04 0.10 -0.11 0.07 -0.15 0.16 27 1 -0.01 -0.02 -0.01 0.03 0.06 0.03 -0.05 -0.09 -0.04 28 7 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 0.00 -0.00 29 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.02 0.03 0.00 30 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.05 -0.05 -0.10 31 6 -0.00 0.00 0.00 -0.01 0.03 -0.01 -0.04 0.07 -0.00 32 6 0.00 -0.00 0.00 0.01 -0.02 0.02 0.04 -0.08 0.06 33 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.04 -0.03 -0.08 34 6 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.04 0.08 -0.05 35 6 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.03 0.07 36 1 -0.01 0.01 0.00 -0.01 -0.00 0.02 -0.08 0.10 0.08 37 1 -0.00 -0.00 0.01 0.01 -0.04 0.10 0.01 -0.11 0.29 38 1 -0.01 0.01 0.02 -0.06 0.05 0.12 -0.19 0.16 0.41 39 1 -0.01 0.01 0.00 -0.04 0.06 0.03 -0.16 0.24 0.07 40 1 -0.00 0.00 0.00 0.00 -0.03 0.10 -0.02 -0.04 0.20 41 1 -0.00 -0.03 -0.08 0.08 0.14 0.53 0.08 -0.05 0.14 42 1 0.07 0.03 -0.04 -0.46 -0.25 0.28 -0.00 -0.23 0.09 43 6 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 -0.00 44 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 45 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 47 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 48 6 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 50 1 -0.00 -0.01 0.00 0.02 0.04 -0.02 -0.00 -0.00 0.00 51 1 0.01 -0.00 0.00 -0.04 0.01 -0.03 -0.01 -0.00 -0.00 52 1 0.01 -0.01 0.01 -0.03 0.07 -0.07 -0.00 0.00 -0.00 53 1 -0.01 -0.01 0.00 0.04 0.07 -0.03 -0.00 -0.00 -0.00 54 1 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 55 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 56 1 0.01 0.00 0.02 0.00 -0.01 -0.10 0.09 0.02 0.12 57 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 58 1 -0.10 0.03 0.04 0.03 -0.01 -0.01 -0.02 0.01 0.01 124 125 126 A A A Frequencies -- 1486.1619 1487.4319 1491.8181 Red. masses -- 1.0695 1.0800 1.8377 Frc consts -- 1.3917 1.4078 2.4096 IR Inten -- 5.3540 27.6272 47.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 0.01 -0.02 0.00 -0.00 -0.00 2 6 -0.02 0.03 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 3 1 0.33 -0.16 0.10 0.32 -0.03 -0.16 0.00 -0.00 0.01 4 1 -0.12 0.16 -0.13 0.20 0.25 0.13 -0.01 -0.00 -0.01 5 1 0.06 -0.35 -0.29 -0.09 -0.17 0.08 0.00 -0.00 -0.01 6 6 0.02 0.00 -0.01 -0.03 0.02 -0.00 0.00 -0.00 0.00 7 1 -0.29 0.04 0.02 0.35 -0.16 -0.19 -0.00 0.01 0.01 8 1 -0.08 -0.19 0.13 -0.02 0.24 0.07 0.00 -0.00 -0.01 9 1 0.04 0.16 -0.02 0.12 -0.33 0.23 -0.01 0.01 -0.01 10 6 -0.00 -0.03 -0.01 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 11 1 -0.21 0.21 0.26 0.01 0.20 0.24 -0.00 0.00 0.00 12 1 0.01 0.38 -0.12 -0.13 -0.00 -0.16 0.00 0.01 -0.00 13 1 0.21 -0.13 0.05 -0.09 -0.14 0.28 0.00 -0.00 -0.00 14 7 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 17 6 -0.00 -0.02 0.00 0.00 0.02 -0.00 -0.02 -0.09 0.00 18 6 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.03 -0.04 19 6 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.04 0.00 0.06 20 6 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.02 -0.07 0.00 21 6 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.03 0.01 -0.05 22 6 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.03 0.02 0.04 23 1 -0.01 0.03 -0.02 0.01 -0.02 0.02 -0.03 0.12 -0.09 24 1 0.02 0.03 0.03 -0.02 -0.02 -0.02 0.09 0.12 0.09 25 1 0.01 0.08 -0.01 -0.01 -0.06 0.01 0.06 0.33 -0.03 26 1 -0.02 0.04 -0.04 0.01 -0.03 0.03 -0.06 0.15 -0.15 27 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.05 0.10 0.05 28 7 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.02 0.09 0.03 29 6 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.00 0.03 30 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 -0.03 -0.06 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.04 0.00 32 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.04 0.03 33 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.05 34 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.02 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.04 36 1 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.06 0.09 0.04 37 1 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.05 0.15 38 1 0.01 -0.01 -0.03 -0.01 0.01 0.01 -0.11 0.10 0.23 39 1 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.09 0.14 0.04 40 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.10 41 1 0.01 0.03 0.09 -0.01 -0.03 -0.07 -0.05 -0.11 -0.31 42 1 -0.09 -0.02 0.04 0.08 0.02 -0.04 0.47 -0.06 -0.18 43 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.07 -0.05 -0.00 44 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 45 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 46 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 47 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 48 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 49 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.00 50 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.05 -0.07 0.03 51 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 52 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.06 0.05 53 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.07 -0.08 0.03 54 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.00 55 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.01 56 1 -0.01 -0.00 -0.04 0.00 0.00 0.04 -0.34 -0.08 -0.14 57 8 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 58 1 -0.03 -0.00 0.01 0.09 -0.02 -0.04 0.00 -0.00 -0.00 127 128 129 A A A Frequencies -- 1498.3463 1512.8198 1527.8964 Red. masses -- 1.0525 1.0596 2.1909 Frc consts -- 1.3922 1.4288 3.0134 IR Inten -- 9.0031 27.0926 3.1768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.02 0.01 0.04 0.00 -0.00 0.00 2 6 0.00 -0.01 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.00 3 1 -0.10 0.11 -0.15 0.31 -0.16 0.12 -0.00 -0.00 0.00 4 1 0.20 -0.03 0.18 -0.11 0.17 -0.13 -0.00 -0.00 -0.00 5 1 -0.10 0.17 0.27 0.04 -0.33 -0.25 0.00 0.00 -0.00 6 6 -0.01 -0.00 0.02 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 7 1 0.19 0.07 0.12 0.34 0.03 0.08 -0.00 0.00 0.00 8 1 0.16 0.10 -0.30 0.15 0.23 -0.27 0.00 -0.00 -0.00 9 1 -0.20 -0.02 -0.16 -0.15 -0.14 -0.09 -0.00 0.00 -0.00 10 6 -0.01 -0.03 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 11 1 -0.32 0.11 0.14 -0.04 -0.23 -0.27 -0.00 0.00 0.00 12 1 0.10 0.49 -0.04 0.14 -0.03 0.16 -0.00 0.00 -0.00 13 1 0.33 -0.04 -0.16 0.02 0.18 -0.30 -0.00 -0.00 0.00 14 7 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 26 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 28 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 33 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 34 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 35 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 38 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 39 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 41 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.04 0.02 43 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.04 0.00 44 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.12 -0.07 -0.00 45 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.03 0.06 46 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.12 -0.06 47 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.04 -0.01 48 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.13 -0.02 0.07 49 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.10 -0.06 50 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.31 -0.30 0.08 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 -0.06 -0.15 52 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.11 -0.06 -0.01 53 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.32 -0.33 0.10 54 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.08 -0.14 55 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 56 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.01 0.01 57 8 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 58 1 -0.02 -0.00 0.01 0.05 -0.01 -0.03 0.03 -0.01 -0.01 130 131 132 A A A Frequencies -- 1528.8769 1531.6590 1545.5854 Red. masses -- 2.1087 2.1144 1.7615 Frc consts -- 2.9041 2.9225 2.4792 IR Inten -- 26.4327 22.8177 373.3321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.02 0.04 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 3 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.08 -0.02 0.09 4 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.09 -0.04 5 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.03 0.06 -0.06 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 7 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.06 0.07 0.09 8 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.08 -0.06 9 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.04 0.10 -0.07 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.02 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.06 0.05 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.04 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.04 14 7 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.17 0.04 0.05 15 6 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.13 -0.03 -0.05 16 6 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 17 6 0.07 -0.02 0.11 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.06 -0.09 -0.06 0.00 0.00 0.00 0.00 0.01 0.01 19 6 -0.03 0.11 -0.09 0.00 -0.00 0.00 -0.00 -0.01 0.00 20 6 0.05 -0.01 0.09 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 21 6 -0.08 -0.10 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 0.10 -0.06 0.00 -0.00 0.00 -0.00 -0.01 0.00 23 1 0.20 -0.17 0.36 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 24 1 0.27 0.19 0.36 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 25 1 0.07 0.02 0.10 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 26 1 0.19 -0.19 0.37 -0.00 0.00 -0.00 -0.01 0.00 -0.02 27 1 0.26 0.17 0.36 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 28 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 29 6 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 -0.05 0.10 -0.06 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.01 -0.02 0.10 -0.00 0.00 0.00 32 6 0.00 -0.00 0.00 0.08 -0.12 -0.02 0.00 -0.00 0.00 33 6 0.00 0.00 -0.00 -0.03 0.07 -0.07 0.00 0.00 -0.00 34 6 -0.00 0.00 0.00 -0.00 -0.05 0.15 -0.00 -0.00 0.01 35 6 0.00 -0.00 -0.00 0.06 -0.09 -0.05 0.00 -0.00 -0.00 36 1 -0.00 0.01 -0.00 -0.23 0.39 -0.06 -0.01 0.01 -0.00 37 1 -0.00 0.00 -0.00 -0.09 0.28 -0.38 -0.00 0.01 -0.01 38 1 -0.00 0.00 0.00 -0.06 0.11 -0.02 -0.00 0.01 0.00 39 1 -0.00 0.01 0.00 -0.25 0.41 -0.03 -0.01 0.01 0.00 40 1 -0.00 0.00 -0.00 -0.09 0.27 -0.34 -0.01 0.01 -0.01 41 1 0.00 -0.01 -0.01 0.02 0.00 0.08 0.00 -0.01 -0.00 42 1 0.02 -0.01 -0.00 -0.05 -0.06 0.05 0.01 -0.01 -0.00 43 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 44 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 45 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 46 6 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 47 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 48 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 49 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 50 1 -0.00 -0.00 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.00 51 1 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.01 0.00 0.00 52 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 53 1 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.01 0.01 -0.00 54 1 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.01 0.00 0.00 55 8 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 56 1 -0.04 -0.01 -0.05 0.01 0.00 -0.00 0.00 0.01 0.05 57 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 58 1 0.03 -0.01 -0.02 -0.03 0.01 0.01 0.81 -0.22 -0.37 133 134 135 A A A Frequencies -- 1612.5292 1617.1402 1619.8988 Red. masses -- 5.3495 5.1703 5.2480 Frc consts -- 8.1956 7.9664 8.1137 IR Inten -- 46.4124 2.1995 9.5687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.01 0.00 -0.00 0.01 0.03 0.00 0.00 0.00 0.00 17 6 -0.00 -0.02 0.00 -0.05 -0.27 0.02 -0.01 -0.05 0.00 18 6 0.00 0.01 0.00 0.08 0.17 0.07 0.02 0.03 0.02 19 6 0.00 -0.02 0.01 -0.00 -0.20 0.07 -0.00 -0.03 0.01 20 6 0.00 0.03 -0.01 0.06 0.34 -0.03 0.01 0.06 -0.00 21 6 -0.00 -0.01 0.00 -0.07 -0.19 -0.04 -0.02 -0.04 -0.01 22 6 -0.00 0.01 -0.01 -0.02 0.17 -0.09 -0.00 0.03 -0.01 23 1 0.01 0.01 0.00 0.16 -0.04 0.25 0.03 -0.01 0.05 24 1 0.00 -0.01 0.01 0.11 -0.05 0.20 0.03 -0.00 0.04 25 1 -0.01 -0.04 -0.00 -0.09 -0.48 0.04 -0.01 -0.09 0.01 26 1 -0.02 0.01 -0.03 -0.14 -0.04 -0.20 -0.02 -0.01 -0.03 27 1 -0.01 0.00 -0.02 -0.17 -0.04 -0.26 -0.03 -0.01 -0.05 28 7 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.00 29 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.02 30 6 -0.01 0.00 0.02 -0.02 0.01 0.04 0.11 -0.09 -0.24 31 6 0.00 0.00 -0.02 0.01 0.00 -0.04 -0.04 -0.01 0.20 32 6 -0.01 0.01 0.01 -0.02 0.02 0.02 0.12 -0.14 -0.13 33 6 0.01 -0.01 -0.03 0.02 -0.02 -0.05 -0.14 0.13 0.28 34 6 -0.01 0.00 0.02 -0.01 0.00 0.03 0.06 -0.03 -0.18 35 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.11 0.14 0.10 36 1 -0.01 0.02 -0.01 -0.02 0.04 -0.02 0.13 -0.25 0.10 37 1 -0.01 0.02 -0.00 -0.02 0.03 -0.01 0.10 -0.18 0.04 38 1 -0.02 0.02 0.04 -0.03 0.03 0.07 0.18 -0.15 -0.42 39 1 0.01 -0.02 0.02 0.01 -0.03 0.03 -0.10 0.21 -0.15 40 1 0.01 -0.03 0.02 0.02 -0.04 0.04 -0.10 0.25 -0.19 41 1 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.04 -0.05 0.05 42 1 0.03 -0.01 -0.01 0.01 0.01 -0.01 0.05 -0.17 0.06 43 6 0.11 -0.06 -0.05 0.01 -0.01 -0.00 -0.05 0.02 0.01 44 6 0.08 -0.18 0.16 -0.01 0.02 -0.02 0.02 -0.02 0.02 45 6 -0.16 0.07 -0.12 0.02 -0.01 0.01 -0.01 0.01 -0.01 46 6 0.02 -0.16 0.13 -0.00 0.02 -0.01 -0.00 -0.02 0.01 47 6 -0.12 0.25 -0.23 0.01 -0.02 0.02 -0.01 0.02 -0.02 48 6 0.12 -0.11 0.13 -0.01 0.01 -0.01 0.01 -0.01 0.01 49 6 0.03 0.16 -0.10 -0.00 -0.02 0.01 0.00 0.02 -0.01 50 1 -0.24 -0.16 0.02 0.02 0.01 0.00 -0.03 -0.02 0.00 51 1 -0.17 -0.14 0.03 0.02 0.01 -0.00 -0.02 -0.01 0.00 52 1 0.17 -0.37 0.34 -0.02 0.04 -0.03 0.02 -0.03 0.03 53 1 0.23 0.06 0.05 -0.02 -0.01 -0.01 0.02 0.01 0.00 54 1 0.32 0.11 0.07 -0.03 -0.01 -0.01 0.02 0.01 0.00 55 8 -0.08 0.05 0.02 -0.00 0.00 0.00 0.02 -0.02 -0.01 56 1 -0.07 -0.01 -0.01 -0.13 -0.03 -0.19 -0.04 -0.01 -0.05 57 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 58 1 -0.00 -0.00 0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.00 136 137 138 A A A Frequencies -- 1636.2643 1636.5023 1639.8108 Red. masses -- 5.3524 5.3506 5.3043 Frc consts -- 8.4431 8.4427 8.4037 IR Inten -- 7.9019 24.1785 50.4036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 7 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.00 -0.00 0.00 16 6 0.01 -0.00 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.00 17 6 -0.06 0.01 -0.10 -0.08 0.01 -0.13 -0.01 0.00 -0.02 18 6 0.10 0.04 0.15 0.13 0.05 0.18 0.01 0.00 0.02 19 6 -0.08 0.05 -0.14 -0.10 0.06 -0.18 -0.01 0.01 -0.02 20 6 0.05 -0.00 0.07 0.06 -0.00 0.09 0.01 -0.01 0.01 21 6 -0.10 -0.04 -0.14 -0.12 -0.05 -0.17 -0.01 -0.00 -0.02 22 6 0.08 -0.05 0.15 0.11 -0.07 0.19 0.01 -0.01 0.02 23 1 -0.08 0.17 -0.17 -0.10 0.21 -0.22 -0.02 0.03 -0.04 24 1 0.11 0.14 0.12 0.14 0.17 0.15 0.01 0.02 0.01 25 1 0.05 -0.00 0.08 0.06 -0.01 0.10 0.01 0.01 0.01 26 1 0.06 -0.15 0.14 0.07 -0.19 0.18 0.01 -0.02 0.02 27 1 -0.13 -0.16 -0.15 -0.17 -0.20 -0.19 -0.02 -0.02 -0.02 28 7 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 30 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.07 -0.16 0.12 31 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.07 0.19 -0.21 32 6 -0.01 0.02 -0.00 -0.01 0.01 0.00 0.12 -0.21 0.07 33 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.05 0.10 -0.06 34 6 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.07 -0.18 0.18 35 6 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.14 0.25 -0.07 36 1 -0.02 0.03 0.00 -0.01 0.02 0.00 0.23 -0.35 -0.08 37 1 -0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 0.11 -0.31 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.05 0.11 -0.08 39 1 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.17 0.24 0.07 40 1 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.02 -0.18 0.39 41 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 0.00 -0.08 42 1 -0.02 0.01 0.00 -0.02 0.01 0.00 0.07 0.04 -0.05 43 6 -0.01 0.04 0.01 -0.05 0.01 0.01 0.08 -0.05 -0.02 44 6 -0.14 -0.08 0.00 0.12 0.05 0.01 -0.02 0.01 -0.01 45 6 0.21 0.06 0.05 -0.17 -0.04 -0.04 0.01 -0.00 0.01 46 6 -0.17 -0.14 0.03 0.13 0.10 -0.02 -0.00 0.01 -0.01 47 6 0.09 0.06 -0.01 -0.08 -0.04 -0.01 0.01 -0.01 0.01 48 6 -0.20 -0.06 -0.04 0.17 0.04 0.04 -0.01 0.00 -0.01 49 6 0.18 0.15 -0.04 -0.14 -0.11 0.02 0.00 -0.01 0.01 50 1 -0.16 -0.27 0.12 0.11 0.20 -0.10 0.01 0.00 0.01 51 1 0.23 -0.05 0.13 -0.19 0.03 -0.10 0.02 0.01 0.00 52 1 0.12 0.04 0.02 -0.08 -0.05 -0.00 -0.00 0.01 -0.01 53 1 0.12 0.22 -0.11 -0.09 -0.17 0.09 -0.01 -0.00 -0.00 54 1 -0.27 0.03 -0.15 0.23 -0.02 0.12 -0.02 -0.00 0.00 55 8 0.02 -0.02 -0.00 0.02 -0.01 -0.01 -0.05 0.03 0.01 56 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 -0.01 0.01 57 8 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 58 1 0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.00 0.00 139 140 141 A A A Frequencies -- 1646.5888 1683.4775 3024.9194 Red. masses -- 9.4074 8.7657 1.0702 Frc consts -- 15.0276 14.6369 5.7697 IR Inten -- 574.6261 564.8934 20.2863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 0.04 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.01 0.03 0.02 4 1 -0.01 0.00 -0.01 -0.07 0.06 -0.09 0.02 -0.01 -0.02 5 1 0.01 0.00 -0.01 0.06 0.02 -0.09 -0.02 0.00 -0.01 6 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.02 0.02 -0.00 -0.02 0.02 8 1 0.00 -0.01 -0.00 0.04 -0.06 -0.08 -0.02 0.00 -0.01 9 1 -0.00 0.00 -0.01 -0.09 -0.04 -0.08 0.02 -0.01 -0.02 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 11 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 0.01 0.12 -0.10 12 1 0.00 -0.00 0.00 0.06 -0.01 0.06 -0.07 0.02 0.08 13 1 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.04 -0.13 -0.08 14 7 -0.02 0.01 -0.00 -0.05 0.01 -0.08 0.00 -0.00 0.00 15 6 0.03 -0.02 0.03 0.39 -0.04 0.56 -0.00 0.00 0.00 16 6 0.05 -0.01 -0.01 -0.03 -0.00 -0.04 -0.00 0.01 -0.00 17 6 -0.03 -0.00 -0.03 -0.01 -0.00 -0.03 0.00 0.00 -0.00 18 6 0.02 0.01 0.03 0.01 0.01 0.02 0.00 -0.00 0.00 19 6 -0.01 0.01 -0.03 -0.01 0.00 -0.02 -0.00 0.00 0.00 20 6 0.00 -0.02 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 21 6 -0.02 0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 0.00 22 6 0.02 -0.03 0.05 0.01 -0.01 0.02 -0.00 -0.00 0.00 23 1 -0.06 0.10 -0.14 -0.01 0.02 -0.03 0.00 0.00 0.00 24 1 0.00 0.03 -0.00 0.01 0.02 0.01 -0.00 0.00 -0.00 25 1 0.01 0.03 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 26 1 0.01 -0.02 0.02 0.01 -0.02 0.01 -0.00 -0.00 -0.00 27 1 -0.03 -0.02 -0.02 -0.02 -0.03 -0.03 -0.00 0.00 -0.00 28 7 -0.06 0.07 0.04 0.00 0.01 0.01 0.00 -0.00 -0.00 29 6 -0.02 0.02 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.07 30 6 0.00 0.02 -0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 -0.05 0.09 -0.00 0.00 0.01 0.00 -0.00 0.00 32 6 -0.01 0.04 -0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.00 33 6 -0.01 -0.01 0.06 -0.00 0.00 0.01 -0.00 0.00 0.00 34 6 -0.01 0.05 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 6 0.02 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.05 0.07 0.04 0.01 -0.01 -0.00 0.00 0.00 -0.02 37 1 0.01 -0.05 0.09 0.00 -0.00 -0.01 -0.00 0.00 0.00 38 1 0.04 -0.05 -0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 39 1 0.03 -0.03 -0.04 -0.01 0.01 -0.00 -0.00 0.00 0.00 40 1 -0.03 0.11 -0.16 -0.03 0.00 -0.03 -0.00 0.00 0.00 41 1 0.04 -0.09 -0.06 -0.03 0.04 0.01 -0.15 -0.12 0.03 42 1 0.20 -0.12 -0.03 0.01 -0.00 -0.01 0.37 0.31 0.81 43 6 0.52 -0.39 -0.13 -0.04 0.03 0.01 -0.00 0.00 0.00 44 6 -0.09 0.08 -0.06 0.01 -0.00 0.00 -0.00 0.00 0.00 45 6 0.03 -0.03 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 46 6 0.01 0.05 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 6 0.03 -0.07 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 48 6 -0.03 0.03 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 49 6 0.00 -0.06 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 50 1 0.09 0.05 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 51 1 0.09 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 52 1 -0.04 0.08 -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 53 1 -0.07 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 -0.08 -0.04 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 55 8 -0.32 0.23 0.08 0.02 -0.02 -0.01 0.00 -0.00 -0.00 56 1 -0.26 -0.05 0.06 -0.01 0.02 0.13 0.02 -0.09 0.01 57 8 -0.01 0.00 -0.02 -0.19 0.02 -0.34 0.00 -0.00 -0.00 58 1 0.00 -0.01 -0.01 -0.49 0.08 0.12 0.00 -0.00 -0.00 142 143 144 A A A Frequencies -- 3024.9816 3030.7268 3037.1133 Red. masses -- 1.0381 1.0361 1.0373 Frc consts -- 5.5967 5.6073 5.6373 IR Inten -- 39.6976 50.7050 24.7104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.00 -0.02 -0.03 0.02 0.01 0.03 -0.01 3 1 -0.04 -0.12 -0.07 0.14 0.40 0.25 -0.12 -0.34 -0.21 4 1 -0.08 0.03 0.09 0.31 -0.10 -0.34 -0.25 0.08 0.27 5 1 0.08 -0.01 0.03 -0.28 0.05 -0.13 0.23 -0.04 0.11 6 6 0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 7 1 0.01 0.09 -0.08 0.02 0.31 -0.27 0.02 0.36 -0.30 8 1 0.07 -0.01 0.03 0.24 -0.04 0.11 0.27 -0.04 0.13 9 1 -0.08 0.02 0.08 -0.29 0.09 0.31 -0.32 0.09 0.34 10 6 -0.03 0.00 -0.03 -0.00 0.00 -0.00 0.01 -0.00 0.01 11 1 -0.03 -0.46 0.37 -0.00 -0.03 0.02 0.01 0.14 -0.12 12 1 0.27 -0.08 -0.29 0.01 -0.00 -0.01 -0.07 0.02 0.08 13 1 0.17 0.48 0.28 0.01 0.02 0.01 -0.05 -0.15 -0.09 14 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 34 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.04 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.09 0.08 0.21 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 49 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 50 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 51 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 54 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 55 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 57 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 58 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 145 146 147 A A A Frequencies -- 3047.4363 3085.5634 3091.2247 Red. masses -- 1.0822 1.1029 1.1024 Frc consts -- 5.9214 6.1868 6.2066 IR Inten -- 8.9575 24.0691 43.6042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.02 -0.05 -0.06 3 1 -0.00 -0.00 -0.00 -0.04 -0.11 -0.07 0.17 0.46 0.27 4 1 -0.00 0.00 0.00 0.11 -0.03 -0.11 -0.40 0.11 0.42 5 1 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 6 6 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.02 0.04 7 1 -0.00 0.00 -0.00 -0.00 -0.10 0.09 0.01 0.28 -0.22 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.02 9 1 -0.00 0.00 0.00 -0.09 0.03 0.10 0.23 -0.08 -0.25 10 6 0.00 0.00 -0.00 -0.02 -0.09 0.01 -0.01 -0.02 0.01 11 1 -0.00 -0.00 0.00 0.03 0.51 -0.44 0.01 0.16 -0.14 12 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.03 -0.01 -0.03 13 1 -0.00 -0.00 -0.00 0.19 0.55 0.34 0.05 0.15 0.09 14 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.08 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 28 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 34 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.04 0.03 0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 46 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 48 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 49 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 51 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 53 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 55 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 56 1 -0.18 0.97 -0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 58 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 148 149 150 A A A Frequencies -- 3093.2295 3106.1303 3106.7416 Red. masses -- 1.1021 1.1006 1.0894 Frc consts -- 6.2128 6.2562 6.1951 IR Inten -- 45.3010 60.8426 4.5110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.01 0.03 0.04 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 3 1 -0.11 -0.29 -0.17 0.03 0.09 0.05 0.00 0.00 0.00 4 1 0.25 -0.07 -0.26 -0.08 0.02 0.08 -0.00 0.00 0.00 5 1 -0.03 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.00 0.00 6 6 -0.03 -0.03 0.06 0.01 0.01 -0.01 0.00 0.00 -0.00 7 1 0.02 0.45 -0.37 -0.00 -0.09 0.07 -0.00 -0.00 0.00 8 1 0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 9 1 0.39 -0.13 -0.41 -0.08 0.03 0.09 -0.00 0.00 0.00 10 6 0.01 -0.01 -0.02 0.04 -0.02 -0.08 0.00 -0.00 -0.00 11 1 -0.00 -0.02 0.01 -0.01 -0.23 0.17 -0.00 -0.01 0.01 12 1 -0.14 0.04 0.15 -0.60 0.18 0.61 -0.02 0.01 0.02 13 1 0.03 0.09 0.05 0.10 0.25 0.14 0.00 0.01 0.00 14 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.05 0.01 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 34 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.03 -0.02 0.01 0.75 0.59 -0.22 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.06 0.05 0.16 43 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 47 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 49 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 53 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 54 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 55 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 56 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 57 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 58 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 151 152 153 A A A Frequencies -- 3120.4324 3123.4812 3152.1906 Red. masses -- 1.1006 1.1000 1.0878 Frc consts -- 6.3140 6.3230 6.3682 IR Inten -- 1.3689 38.9970 11.6454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.07 -0.00 -0.02 -0.06 0.00 -0.01 -0.00 0.00 -0.00 3 1 0.05 0.19 0.11 0.04 0.13 0.08 0.00 0.00 0.00 4 1 0.14 -0.05 -0.16 0.13 -0.04 -0.15 0.00 -0.00 -0.00 5 1 0.63 -0.13 0.31 0.50 -0.10 0.24 0.00 -0.00 0.00 6 6 0.05 -0.02 0.02 -0.06 0.02 -0.02 -0.00 0.00 -0.00 7 1 0.02 0.15 -0.13 -0.02 -0.17 0.14 -0.00 -0.00 0.00 8 1 -0.51 0.07 -0.24 0.64 -0.09 0.30 0.00 -0.00 0.00 9 1 -0.10 0.03 0.11 0.14 -0.04 -0.17 0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 33 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 34 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.08 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.08 0.89 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.20 -0.26 -0.19 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.11 -0.07 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.10 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.04 -0.03 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 43 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 44 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 46 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 49 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 55 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 56 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 57 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 154 155 156 A A A Frequencies -- 3157.9240 3162.4455 3166.9654 Red. masses -- 1.0878 1.0869 1.0860 Frc consts -- 6.3917 6.4044 6.4178 IR Inten -- 9.0797 3.6716 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.01 -0.07 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 1 -0.01 0.11 -0.06 0.00 -0.00 0.00 -0.00 0.03 -0.02 25 1 0.10 -0.01 0.16 -0.00 0.00 -0.00 0.02 -0.00 0.03 26 1 -0.17 -0.35 -0.14 0.00 0.00 0.00 -0.00 -0.01 -0.00 27 1 -0.10 0.76 -0.42 -0.00 0.00 -0.00 0.00 -0.01 0.01 28 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.02 0.02 0.02 -0.00 0.00 0.00 32 6 0.00 0.00 -0.00 0.01 0.01 -0.06 -0.00 -0.00 0.00 33 6 0.00 -0.00 0.00 0.02 -0.03 0.02 -0.00 0.00 -0.00 34 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 0.04 0.02 -0.25 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 0.09 -0.12 -0.08 -0.00 0.00 0.00 38 1 -0.00 0.00 -0.00 -0.19 0.39 -0.25 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.11 -0.06 0.67 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 0.23 -0.28 -0.21 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.02 47 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.02 -0.00 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.04 -0.02 49 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 50 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.09 -0.13 51 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.44 0.28 52 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.55 0.28 0.03 53 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.35 0.18 -0.29 54 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.14 0.09 55 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 56 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 3167.0827 3170.7912 3174.7248 Red. masses -- 1.0876 1.0904 1.0883 Frc consts -- 6.4272 6.4592 6.4625 IR Inten -- 1.5155 24.6788 6.5761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.05 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.05 -0.11 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.07 0.58 -0.33 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.32 -0.02 0.52 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.09 -0.17 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.04 -0.28 0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 -0.03 0.03 0.03 -0.00 0.00 0.00 32 6 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 33 6 -0.00 0.00 -0.00 -0.02 0.03 -0.02 0.00 -0.00 -0.00 34 6 0.00 -0.00 -0.00 0.03 -0.03 -0.02 -0.00 0.00 0.00 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.04 -0.02 0.24 0.00 0.00 -0.01 37 1 -0.00 0.00 0.00 -0.30 0.39 0.28 0.01 -0.01 -0.01 38 1 0.00 -0.00 0.00 0.18 -0.38 0.23 -0.00 0.00 -0.00 39 1 -0.00 -0.00 0.00 -0.04 -0.02 0.23 0.00 0.00 -0.02 40 1 0.00 -0.00 -0.00 0.31 -0.39 -0.29 0.01 -0.01 -0.01 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 45 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.02 0.03 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.03 49 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 50 1 0.01 -0.01 0.01 0.00 -0.00 0.00 0.30 -0.16 0.23 51 1 0.00 0.02 -0.02 0.00 0.01 -0.00 0.09 0.48 -0.31 52 1 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.07 0.04 0.01 53 1 0.02 -0.01 0.02 -0.01 0.00 -0.00 -0.45 0.23 -0.37 54 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.05 -0.25 0.16 55 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 56 1 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 160 161 162 A A A Frequencies -- 3176.5445 3177.0621 3182.8931 Red. masses -- 1.0918 1.0936 1.0915 Frc consts -- 6.4910 6.5040 6.5153 IR Inten -- 30.7464 13.8108 18.3358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.01 -0.05 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.05 -0.11 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.06 0.53 -0.30 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 -0.17 0.01 -0.27 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.27 0.55 0.23 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.03 0.25 -0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 28 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.03 -0.04 -0.03 -0.00 0.00 0.00 32 6 0.00 0.00 -0.00 0.01 0.01 -0.04 0.00 -0.00 -0.00 33 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 34 6 0.00 -0.00 -0.00 0.02 -0.03 -0.02 -0.00 0.00 0.00 35 6 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.02 -0.02 0.17 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.27 0.35 0.25 0.00 -0.01 -0.00 38 1 -0.00 0.00 -0.00 -0.05 0.11 -0.07 0.00 -0.01 0.00 39 1 -0.00 -0.00 0.00 -0.08 -0.05 0.49 -0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 -0.36 0.45 0.33 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 44 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 49 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.03 50 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.43 -0.23 0.33 51 1 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.03 -0.02 52 1 0.00 0.00 0.00 0.01 0.01 0.00 0.55 0.28 0.03 53 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.22 -0.12 0.18 54 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 0.35 -0.23 55 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 57 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 3186.4680 3187.9533 3189.5578 Red. masses -- 1.0974 1.0964 1.0937 Frc consts -- 6.5651 6.5651 6.5557 IR Inten -- 32.4658 23.5776 23.1272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 20 6 0.00 -0.00 0.00 -0.03 0.00 -0.05 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 23 1 -0.00 -0.00 -0.00 0.07 0.14 0.06 -0.00 -0.00 -0.00 24 1 -0.00 0.01 -0.00 0.03 -0.29 0.16 -0.00 0.00 -0.00 25 1 -0.01 0.00 -0.01 0.36 -0.02 0.58 -0.00 0.00 -0.00 26 1 -0.00 -0.01 -0.00 0.25 0.50 0.21 -0.00 -0.00 -0.00 27 1 0.00 -0.00 0.00 -0.02 0.16 -0.09 0.00 -0.00 0.00 28 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 -0.01 -0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 6 0.02 -0.05 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 0.02 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.02 -0.01 0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.26 0.34 0.25 -0.00 0.01 0.00 -0.00 0.00 0.00 38 1 -0.26 0.54 -0.34 -0.00 0.01 -0.01 -0.00 0.01 -0.00 39 1 0.07 0.04 -0.45 0.00 0.00 -0.01 0.00 0.00 -0.01 40 1 0.12 -0.15 -0.11 0.00 -0.00 -0.00 0.00 -0.01 -0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 45 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.03 46 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 47 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 48 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.02 49 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.02 0.03 50 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.43 0.22 -0.33 51 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.40 -0.26 52 1 0.01 0.00 0.00 0.00 0.00 0.00 0.19 0.09 0.01 53 1 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.13 0.07 -0.11 54 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.09 0.49 -0.32 55 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 57 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 166 167 168 A A A Frequencies -- 3194.1237 3204.9789 3602.6448 Red. masses -- 1.0969 1.0925 1.0771 Frc consts -- 6.5934 6.6119 8.2365 IR Inten -- 11.2031 5.9040 102.4721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.07 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.04 -0.07 -0.03 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 0.40 0.81 0.34 -0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 -0.03 0.20 -0.11 0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 -0.04 0.00 -0.06 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 27 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 28 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 35 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 44 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 6 -0.01 -0.04 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 46 6 0.03 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 47 6 0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 6 0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 6 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 0.22 -0.11 0.17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 1 -0.06 -0.31 0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 52 1 -0.37 -0.19 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 53 1 -0.35 0.18 -0.28 0.00 -0.00 0.00 0.00 -0.00 0.00 54 1 0.10 0.49 -0.32 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 55 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 56 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 57 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 58 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.37 -0.06 0.92 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 7 and mass 14.00307 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 8 and mass 15.99491 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Molecular mass: 400.21508 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10378.727709 15706.684610 17148.605748 X 0.999806 -0.007955 -0.018014 Y 0.007936 0.999968 -0.001144 Z 0.018022 0.001001 0.999837 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00835 0.00551 0.00505 Rotational constants (GHZ): 0.17389 0.11490 0.10524 Zero-point vibrational energy 1269132.5 (Joules/Mol) 303.32994 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.49 32.07 39.68 45.70 50.34 (Kelvin) 58.60 68.33 71.74 81.84 122.39 165.74 176.56 200.18 205.96 253.30 261.01 293.44 305.04 318.59 322.21 350.18 371.81 401.45 438.25 462.10 481.49 483.02 501.14 537.61 579.04 592.38 596.53 600.48 612.27 634.56 657.81 678.55 685.88 715.87 770.39 833.06 860.10 889.04 910.13 912.96 915.10 946.62 983.89 1022.28 1028.45 1029.79 1060.70 1066.54 1087.02 1104.62 1114.79 1157.08 1166.11 1194.00 1234.29 1238.28 1241.53 1244.60 1317.18 1326.55 1331.87 1346.63 1351.77 1359.84 1384.57 1394.92 1428.45 1431.85 1432.27 1446.01 1449.74 1457.26 1458.87 1462.23 1465.57 1467.12 1472.69 1508.09 1509.32 1513.19 1515.31 1538.39 1583.36 1587.87 1589.49 1674.50 1694.84 1697.51 1697.91 1704.45 1726.42 1731.75 1735.21 1743.02 1755.53 1776.69 1783.93 1791.25 1837.89 1846.17 1861.39 1886.06 1894.36 1912.64 1945.80 1953.80 1957.30 1989.07 2003.98 2009.82 2010.60 2045.90 2097.43 2116.89 2124.89 2134.31 2137.07 2137.11 2138.26 2140.08 2146.39 2155.79 2176.61 2198.30 2199.71 2203.72 2223.75 2320.07 2326.70 2330.67 2354.22 2354.56 2359.32 2369.07 2422.15 4352.18 4352.27 4360.54 4369.73 4384.58 4439.44 4447.58 4450.47 4469.03 4469.91 4489.61 4493.99 4535.30 4543.55 4550.05 4556.56 4556.73 4562.06 4567.72 4570.34 4571.08 4579.47 4584.62 4586.75 4589.06 4595.63 4611.25 5183.40 Zero-point correction= 0.483387 (Hartree/Particle) Thermal correction to Energy= 0.511251 Thermal correction to Enthalpy= 0.512195 Thermal correction to Gibbs Free Energy= 0.422154 Sum of electronic and zero-point Energies= -1267.518009 Sum of electronic and thermal Energies= -1267.490145 Sum of electronic and thermal Enthalpies= -1267.489201 Sum of electronic and thermal Free Energies= -1267.579242 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 320.815 108.171 189.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.852 Rotational 0.889 2.981 36.279 Vibrational 319.037 102.209 109.377 Vibration 1 0.593 1.985 6.519 Vibration 2 0.593 1.985 6.419 Vibration 3 0.593 1.984 5.996 Vibration 4 0.594 1.983 5.716 Vibration 5 0.594 1.982 5.524 Vibration 6 0.594 1.981 5.223 Vibration 7 0.595 1.979 4.919 Vibration 8 0.595 1.978 4.823 Vibration 9 0.596 1.975 4.563 Vibration 10 0.601 1.960 3.770 Vibration 11 0.608 1.937 3.179 Vibration 12 0.610 1.930 3.057 Vibration 13 0.615 1.914 2.816 Vibration 14 0.616 1.910 2.761 Vibration 15 0.628 1.872 2.370 Vibration 16 0.630 1.865 2.314 Vibration 17 0.640 1.834 2.097 Vibration 18 0.643 1.823 2.026 Vibration 19 0.648 1.808 1.947 Vibration 20 0.649 1.805 1.927 Vibration 21 0.659 1.774 1.778 Vibration 22 0.667 1.749 1.672 Vibration 23 0.679 1.712 1.540 Vibration 24 0.696 1.665 1.392 Vibration 25 0.707 1.633 1.304 Vibration 26 0.716 1.606 1.238 Vibration 27 0.717 1.604 1.232 Vibration 28 0.726 1.579 1.174 Vibration 29 0.745 1.526 1.065 Vibration 30 0.768 1.465 0.954 Vibration 31 0.776 1.445 0.921 Vibration 32 0.778 1.439 0.910 Vibration 33 0.780 1.433 0.901 Vibration 34 0.787 1.415 0.873 Vibration 35 0.801 1.381 0.823 Vibration 36 0.815 1.345 0.774 Vibration 37 0.829 1.313 0.733 Vibration 38 0.833 1.302 0.719 Vibration 39 0.853 1.255 0.664 Vibration 40 0.890 1.172 0.575 Vibration 41 0.936 1.077 0.487 Vibration 42 0.956 1.036 0.453 Vibration 43 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.664864-194 -194.177267 -447.109681 Total V=0 0.146263D+29 28.165133 64.852616 Vib (Bot) 0.111626-209 -209.952236 -483.432888 Vib (Bot) 1 0.977343D+01 0.990047 2.279668 Vib (Bot) 2 0.929305D+01 0.968158 2.229267 Vib (Bot) 3 0.750809D+01 0.875530 2.015981 Vib (Bot) 4 0.651784D+01 0.814104 1.874543 Vib (Bot) 5 0.591557D+01 0.771996 1.777587 Vib (Bot) 6 0.507962D+01 0.705831 1.625237 Vib (Bot) 7 0.435408D+01 0.638897 1.471114 Vib (Bot) 8 0.414581D+01 0.617609 1.422097 Vib (Bot) 9 0.363169D+01 0.560109 1.289699 Vib (Bot) 10 0.241901D+01 0.383637 0.883357 Vib (Bot) 11 0.177593D+01 0.249425 0.574323 Vib (Bot) 12 0.166421D+01 0.221207 0.509348 Vib (Bot) 13 0.146179D+01 0.164885 0.379661 Vib (Bot) 14 0.141923D+01 0.152053 0.350115 Vib (Bot) 15 0.114240D+01 0.057819 0.133133 Vib (Bot) 16 0.110661D+01 0.043993 0.101298 Vib (Bot) 17 0.976178D+00 -0.010471 -0.024111 Vib (Bot) 18 0.936052D+00 -0.028700 -0.066084 Vib (Bot) 19 0.892752D+00 -0.049269 -0.113446 Vib (Bot) 20 0.881800D+00 -0.054630 -0.125790 Vib (Bot) 21 0.804392D+00 -0.094532 -0.217668 Vib (Bot) 22 0.752182D+00 -0.123677 -0.284777 Vib (Bot) 23 0.689420D+00 -0.161516 -0.371904 Vib (Bot) 24 0.622732D+00 -0.205699 -0.473639 Vib (Bot) 25 0.584887D+00 -0.232928 -0.536336 Vib (Bot) 26 0.556724D+00 -0.254360 -0.585686 Vib (Bot) 27 0.554590D+00 -0.256028 -0.589526 Vib (Bot) 28 0.530277D+00 -0.275498 -0.634357 Vib (Bot) 29 0.486016D+00 -0.313350 -0.721514 Vib (Bot) 30 0.442080D+00 -0.354499 -0.816265 Vib (Bot) 31 0.429151D+00 -0.367390 -0.845946 Vib (Bot) 32 0.425241D+00 -0.371365 -0.855100 Vib (Bot) 33 0.421572D+00 -0.375128 -0.863765 Vib (Bot) 34 0.410866D+00 -0.386300 -0.889489 Vib (Bot) 35 0.391638D+00 -0.407115 -0.937416 Vib (Bot) 36 0.372878D+00 -0.428433 -0.986503 Vib (Bot) 37 0.357167D+00 -0.447128 -1.029550 Vib (Bot) 38 0.351821D+00 -0.453678 -1.044632 Vib (Bot) 39 0.331041D+00 -0.480118 -1.105514 Vib (Bot) 40 0.297167D+00 -0.527000 -1.213462 Vib (Bot) 41 0.263442D+00 -0.579315 -1.333921 Vib (Bot) 42 0.250346D+00 -0.601459 -1.384910 Vib (Bot) 43 0.237189D+00 -0.624905 -1.438896 Vib (V=0) 0.245564D+13 12.390165 28.529409 Vib (V=0) 1 0.102862D+02 1.012256 2.330805 Vib (V=0) 2 0.980649D+01 0.991514 2.283045 Vib (V=0) 3 0.802472D+01 0.904430 2.082527 Vib (V=0) 4 0.703699D+01 0.847387 1.951181 Vib (V=0) 5 0.643666D+01 0.808661 1.862010 Vib (V=0) 6 0.560417D+01 0.748511 1.723511 Vib (V=0) 7 0.488270D+01 0.688660 1.585698 Vib (V=0) 8 0.467585D+01 0.669860 1.542410 Vib (V=0) 9 0.416595D+01 0.619714 1.426944 Vib (V=0) 10 0.297014D+01 0.472777 1.088609 Vib (V=0) 11 0.234497D+01 0.370138 0.852273 Vib (V=0) 12 0.223769D+01 0.349801 0.805446 Vib (V=0) 13 0.204494D+01 0.310680 0.715367 Vib (V=0) 14 0.200473D+01 0.302056 0.695510 Vib (V=0) 15 0.174703D+01 0.242300 0.557917 Vib (V=0) 16 0.171432D+01 0.234092 0.539018 Vib (V=0) 17 0.159678D+01 0.203245 0.467988 Vib (V=0) 18 0.156122D+01 0.193465 0.445469 Vib (V=0) 19 0.152323D+01 0.182766 0.420835 Vib (V=0) 20 0.151369D+01 0.180038 0.414552 Vib (V=0) 21 0.144713D+01 0.160506 0.369579 Vib (V=0) 22 0.140320D+01 0.147121 0.338758 Vib (V=0) 23 0.135165D+01 0.130863 0.301323 Vib (V=0) 24 0.129862D+01 0.113482 0.261303 Vib (V=0) 25 0.126948D+01 0.103624 0.238604 Vib (V=0) 26 0.124829D+01 0.096316 0.221777 Vib (V=0) 27 0.124671D+01 0.095764 0.220505 Vib (V=0) 28 0.122883D+01 0.089492 0.206063 Vib (V=0) 29 0.119729D+01 0.078199 0.180060 Vib (V=0) 30 0.116741D+01 0.067223 0.154787 Vib (V=0) 31 0.115892D+01 0.064052 0.147485 Vib (V=0) 32 0.115638D+01 0.063099 0.145291 Vib (V=0) 33 0.115401D+01 0.062208 0.143239 Vib (V=0) 34 0.114716D+01 0.059622 0.137286 Vib (V=0) 35 0.113512D+01 0.055043 0.126741 Vib (V=0) 36 0.112373D+01 0.050662 0.116653 Vib (V=0) 37 0.111447D+01 0.047067 0.108375 Vib (V=0) 38 0.111137D+01 0.045860 0.105597 Vib (V=0) 39 0.109966D+01 0.041257 0.094998 Vib (V=0) 40 0.108164D+01 0.034084 0.078481 Vib (V=0) 41 0.106516D+01 0.027413 0.063122 Vib (V=0) 42 0.105917D+01 0.024966 0.057487 Vib (V=0) 43 0.105341D+01 0.022596 0.052029 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314698D+09 8.497894 19.567124 Rotational 0.189267D+08 7.277074 16.756083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006609 0.000001099 0.000000837 2 6 -0.000001887 -0.000000551 0.000003324 3 1 0.000001640 -0.000000600 0.000000764 4 1 0.000001767 0.000000439 0.000001559 5 1 0.000001919 -0.000000560 0.000001253 6 6 0.000007564 -0.000001863 -0.000001375 7 1 0.000000778 0.000000267 0.000000216 8 1 -0.000002628 -0.000002024 0.000003873 9 1 0.000001877 -0.000001091 0.000001686 10 6 0.000002637 0.000002554 0.000000222 11 1 0.000001316 0.000001125 0.000000413 12 1 0.000001734 0.000000065 0.000000317 13 1 0.000001211 -0.000000244 0.000000690 14 7 -0.000008037 -0.000001767 0.000003130 15 6 -0.000003995 -0.000007836 -0.000004962 16 6 0.000002517 0.000006426 -0.000002237 17 6 0.000000881 -0.000003398 -0.000004883 18 6 0.000003287 0.000000632 -0.000001281 19 6 -0.000002705 -0.000001206 0.000001672 20 6 -0.000003190 -0.000000087 -0.000002444 21 6 0.000002806 0.000000875 -0.000001585 22 6 -0.000002091 -0.000003530 0.000006623 23 1 0.000001253 0.000001252 -0.000001273 24 1 -0.000000604 0.000000369 -0.000000371 25 1 0.000000092 -0.000000949 -0.000000433 26 1 0.000000579 -0.000000916 -0.000001399 27 1 -0.000000029 -0.000000909 -0.000001879 28 7 -0.000011327 -0.000003289 -0.000001941 29 6 0.000009563 0.000004290 0.000005510 30 6 -0.000005199 0.000005668 -0.000001520 31 6 0.000003205 0.000000613 -0.000006977 32 6 0.000003075 -0.000005732 0.000004057 33 6 -0.000004934 0.000003774 0.000001950 34 6 0.000001639 -0.000000075 -0.000009184 35 6 0.000000717 -0.000005912 0.000005314 36 1 -0.000000044 0.000000010 -0.000002405 37 1 -0.000000344 -0.000000566 -0.000000477 38 1 0.000000705 -0.000001719 -0.000001338 39 1 -0.000000268 -0.000000172 -0.000001169 40 1 -0.000001015 0.000001976 -0.000001645 41 1 -0.000003243 0.000002244 -0.000001407 42 1 0.000000339 -0.000000960 0.000000299 43 6 0.000008191 0.000004898 -0.000009543 44 6 -0.000006552 -0.000000679 0.000010524 45 6 -0.000002150 0.000000757 -0.000004383 46 6 -0.000000719 0.000000469 -0.000002222 47 6 -0.000001381 0.000001453 0.000002507 48 6 0.000000323 0.000002526 0.000000819 49 6 -0.000000217 0.000001131 -0.000002241 50 1 -0.000001517 0.000001758 0.000000292 51 1 -0.000001666 0.000001185 0.000000125 52 1 -0.000001949 0.000001228 -0.000000090 53 1 -0.000001651 0.000001117 0.000000334 54 1 0.000000653 0.000000125 0.000003662 55 8 0.000004993 -0.000000704 0.000005426 56 1 -0.000000243 -0.000006661 0.000001597 57 8 -0.000004176 0.000002575 0.000002794 58 1 -0.000000110 0.000001099 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011327 RMS 0.000003255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016603 RMS 0.000002520 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00113 0.00127 0.00190 0.00273 0.00285 Eigenvalues --- 0.00305 0.00356 0.00640 0.00787 0.00831 Eigenvalues --- 0.01254 0.01580 0.01594 0.01642 0.01697 Eigenvalues --- 0.01706 0.01718 0.01744 0.01751 0.01774 Eigenvalues --- 0.01890 0.02099 0.02135 0.02172 0.02349 Eigenvalues --- 0.02350 0.02365 0.02389 0.02479 0.02493 Eigenvalues --- 0.02509 0.02646 0.02663 0.02697 0.02858 Eigenvalues --- 0.02861 0.02867 0.02889 0.02907 0.02933 Eigenvalues --- 0.03278 0.04343 0.04450 0.04484 0.04502 Eigenvalues --- 0.04554 0.04573 0.04608 0.04654 0.05079 Eigenvalues --- 0.05184 0.05465 0.05474 0.05814 0.05965 Eigenvalues --- 0.06509 0.06991 0.09237 0.10806 0.10820 Eigenvalues --- 0.10830 0.11377 0.11462 0.11493 0.11867 Eigenvalues --- 0.11871 0.11979 0.12039 0.12050 0.12085 Eigenvalues --- 0.12347 0.12369 0.12370 0.12380 0.12673 Eigenvalues --- 0.12738 0.12818 0.12862 0.12889 0.14033 Eigenvalues --- 0.14133 0.14580 0.14828 0.14961 0.16830 Eigenvalues --- 0.17803 0.18084 0.18113 0.18357 0.18606 Eigenvalues --- 0.18934 0.19129 0.19163 0.19243 0.19423 Eigenvalues --- 0.19531 0.19545 0.19572 0.19702 0.20154 Eigenvalues --- 0.20719 0.21450 0.22451 0.23745 0.24649 Eigenvalues --- 0.25848 0.26273 0.26454 0.26588 0.27098 Eigenvalues --- 0.27641 0.27966 0.28020 0.28245 0.30306 Eigenvalues --- 0.30758 0.32420 0.32893 0.33027 0.33083 Eigenvalues --- 0.33187 0.33323 0.33468 0.33604 0.33700 Eigenvalues --- 0.33838 0.34263 0.34512 0.34530 0.34664 Eigenvalues --- 0.35059 0.35238 0.35288 0.35435 0.35450 Eigenvalues --- 0.35513 0.35542 0.35566 0.35591 0.35737 Eigenvalues --- 0.35781 0.35785 0.35850 0.35977 0.36527 Eigenvalues --- 0.36879 0.37226 0.40185 0.40459 0.40586 Eigenvalues --- 0.40754 0.40876 0.41351 0.43744 0.45527 Eigenvalues --- 0.45549 0.45665 0.45702 0.45784 0.45793 Eigenvalues --- 0.45888 0.46983 0.48996 0.50005 0.50026 Eigenvalues --- 0.50212 0.74864 0.75631 Angle between quadratic step and forces= 75.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032351 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90279 0.00000 0.00000 0.00001 0.00001 2.90280 R2 2.90306 -0.00000 0.00000 -0.00001 -0.00001 2.90305 R3 2.89820 0.00000 0.00000 0.00001 0.00001 2.89821 R4 2.80616 -0.00001 0.00000 -0.00002 -0.00002 2.80615 R5 2.06414 0.00000 0.00000 0.00000 0.00000 2.06415 R6 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R7 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R8 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R9 2.05810 0.00000 0.00000 0.00001 0.00001 2.05811 R10 2.06407 -0.00000 0.00000 -0.00000 -0.00000 2.06407 R11 2.06548 0.00000 0.00000 0.00000 0.00000 2.06549 R12 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R13 2.06520 -0.00000 0.00000 -0.00000 -0.00000 2.06520 R14 2.53932 -0.00000 0.00000 -0.00000 -0.00000 2.53932 R15 1.90664 0.00000 0.00000 0.00000 0.00000 1.90665 R16 2.94329 0.00000 0.00000 0.00001 0.00001 2.94329 R17 2.32016 0.00000 0.00000 0.00000 0.00000 2.32016 R18 2.87730 0.00000 0.00000 0.00001 0.00001 2.87730 R19 2.78342 -0.00001 0.00000 -0.00002 -0.00002 2.78340 R20 2.06616 0.00000 0.00000 0.00001 0.00001 2.06617 R21 2.64188 0.00000 0.00000 0.00001 0.00001 2.64188 R22 2.64400 -0.00000 0.00000 -0.00002 -0.00002 2.64398 R23 2.62992 -0.00000 0.00000 -0.00001 -0.00001 2.62991 R24 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R25 2.62860 0.00000 0.00000 0.00001 0.00001 2.62861 R26 2.04739 -0.00000 0.00000 0.00000 0.00000 2.04739 R27 2.63144 -0.00000 0.00000 -0.00001 -0.00001 2.63143 R28 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 R29 2.62926 0.00000 0.00000 0.00001 0.00001 2.62927 R30 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R31 2.04352 -0.00000 0.00000 -0.00001 -0.00001 2.04351 R32 2.76771 -0.00001 0.00000 -0.00001 -0.00001 2.76770 R33 2.57673 -0.00001 0.00000 -0.00001 -0.00001 2.57672 R34 2.87132 -0.00001 0.00000 -0.00002 -0.00002 2.87130 R35 2.05689 0.00000 0.00000 0.00001 0.00001 2.05690 R36 2.06860 0.00000 0.00000 0.00000 0.00000 2.06860 R37 2.63434 -0.00001 0.00000 -0.00002 -0.00002 2.63432 R38 2.64203 0.00000 0.00000 0.00001 0.00001 2.64204 R39 2.63518 0.00000 0.00000 0.00002 0.00002 2.63519 R40 2.04770 0.00000 0.00000 0.00001 0.00001 2.04770 R41 2.62726 -0.00000 0.00000 -0.00001 -0.00001 2.62725 R42 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R43 2.63377 0.00000 0.00000 0.00002 0.00002 2.63379 R44 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R45 2.62628 -0.00000 0.00000 -0.00002 -0.00002 2.62626 R46 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R47 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R48 2.84248 -0.00000 0.00000 -0.00001 -0.00001 2.84247 R49 2.32810 -0.00000 0.00000 -0.00000 -0.00000 2.32809 R50 2.63839 -0.00000 0.00000 -0.00000 -0.00000 2.63839 R51 2.64051 0.00000 0.00000 0.00001 0.00001 2.64052 R52 2.62967 -0.00000 0.00000 0.00000 0.00000 2.62967 R53 2.04564 0.00000 0.00000 0.00001 0.00001 2.04564 R54 2.62967 -0.00000 0.00000 -0.00001 -0.00001 2.62967 R55 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R56 2.63232 0.00000 0.00000 0.00000 0.00000 2.63232 R57 2.04726 0.00000 0.00000 0.00000 0.00000 2.04726 R58 2.62617 -0.00000 0.00000 -0.00001 -0.00001 2.62616 R59 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 R60 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 A1 1.93453 0.00000 0.00000 -0.00001 -0.00001 1.93453 A2 1.91455 -0.00000 0.00000 0.00001 0.00001 1.91456 A3 1.92078 0.00000 0.00000 0.00001 0.00001 1.92080 A4 1.91613 0.00000 0.00000 0.00001 0.00001 1.91615 A5 1.92476 -0.00000 0.00000 -0.00004 -0.00004 1.92472 A6 1.85133 0.00000 0.00000 0.00001 0.00001 1.85135 A7 1.92939 -0.00000 0.00000 -0.00000 -0.00000 1.92939 A8 1.91464 0.00000 0.00000 0.00000 0.00000 1.91465 A9 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88934 -0.00000 0.00000 -0.00000 -0.00000 1.88934 A11 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A12 1.89471 -0.00000 0.00000 0.00001 0.00001 1.89471 A13 1.93010 0.00000 0.00000 0.00000 0.00000 1.93010 A14 1.93649 0.00000 0.00000 0.00000 0.00000 1.93649 A15 1.91531 -0.00000 0.00000 0.00000 0.00000 1.91531 A16 1.89583 0.00000 0.00000 0.00001 0.00001 1.89583 A17 1.88964 0.00000 0.00000 0.00000 0.00000 1.88965 A18 1.89547 -0.00000 0.00000 -0.00002 -0.00002 1.89545 A19 1.93883 0.00000 0.00000 0.00001 0.00001 1.93884 A20 1.91774 0.00000 0.00000 0.00000 0.00000 1.91775 A21 1.93869 -0.00000 0.00000 -0.00000 -0.00000 1.93869 A22 1.88521 -0.00000 0.00000 -0.00001 -0.00001 1.88520 A23 1.89523 -0.00000 0.00000 -0.00000 -0.00000 1.89523 A24 1.88652 -0.00000 0.00000 0.00000 0.00000 1.88652 A25 2.21348 0.00000 0.00000 0.00002 0.00002 2.21350 A26 2.03366 -0.00000 0.00000 -0.00002 -0.00002 2.03364 A27 2.03347 -0.00000 0.00000 -0.00001 -0.00001 2.03346 A28 2.02117 -0.00001 0.00000 -0.00003 -0.00003 2.02115 A29 2.17709 -0.00000 0.00000 -0.00001 -0.00001 2.17708 A30 2.07981 0.00001 0.00000 0.00003 0.00003 2.07984 A31 2.04663 0.00001 0.00000 0.00002 0.00002 2.04665 A32 1.93896 -0.00001 0.00000 -0.00004 -0.00004 1.93892 A33 1.77622 0.00000 0.00000 0.00002 0.00002 1.77624 A34 1.98958 -0.00000 0.00000 0.00001 0.00001 1.98959 A35 1.85470 0.00000 0.00000 0.00002 0.00002 1.85472 A36 1.82782 -0.00000 0.00000 -0.00003 -0.00003 1.82779 A37 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A38 2.14165 -0.00000 0.00000 0.00000 0.00000 2.14165 A39 2.06932 -0.00000 0.00000 -0.00001 -0.00001 2.06932 A40 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A41 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A42 2.08531 0.00000 0.00000 0.00000 0.00000 2.08531 A43 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A44 2.09046 0.00000 0.00000 0.00000 0.00000 2.09047 A45 2.09866 -0.00000 0.00000 -0.00001 -0.00001 2.09866 A46 2.08677 0.00000 0.00000 -0.00000 -0.00000 2.08677 A47 2.09831 -0.00000 0.00000 -0.00001 -0.00001 2.09830 A48 2.09810 0.00000 0.00000 0.00001 0.00001 2.09811 A49 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A50 2.09455 0.00000 0.00000 0.00001 0.00001 2.09456 A51 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A52 2.10274 0.00000 0.00000 0.00001 0.00001 2.10275 A53 2.08877 0.00000 0.00000 0.00002 0.00002 2.08879 A54 2.09163 -0.00000 0.00000 -0.00003 -0.00003 2.09160 A55 2.00793 -0.00001 0.00000 -0.00003 -0.00003 2.00791 A56 2.09413 -0.00001 0.00000 -0.00003 -0.00003 2.09409 A57 2.15872 0.00002 0.00000 0.00005 0.00005 2.15877 A58 2.02213 -0.00001 0.00000 -0.00002 -0.00002 2.02211 A59 1.88784 -0.00000 0.00000 -0.00003 -0.00003 1.88781 A60 1.88386 0.00000 0.00000 0.00002 0.00002 1.88388 A61 1.91111 0.00000 0.00000 0.00001 0.00001 1.91112 A62 1.90084 0.00000 0.00000 0.00001 0.00001 1.90085 A63 1.85039 0.00000 0.00000 0.00002 0.00002 1.85040 A64 2.14510 -0.00000 0.00000 -0.00001 -0.00001 2.14509 A65 2.06345 0.00000 0.00000 0.00001 0.00001 2.06346 A66 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A67 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A68 2.09052 -0.00000 0.00000 -0.00000 -0.00000 2.09052 A69 2.09106 0.00000 0.00000 0.00000 0.00000 2.09107 A70 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A71 2.08647 -0.00000 0.00000 -0.00001 -0.00001 2.08646 A72 2.09508 0.00000 0.00000 0.00001 0.00001 2.09510 A73 2.08520 -0.00000 0.00000 0.00000 0.00000 2.08520 A74 2.09978 0.00000 0.00000 0.00001 0.00001 2.09980 A75 2.09819 -0.00000 0.00000 -0.00001 -0.00001 2.09818 A76 2.09586 0.00000 0.00000 0.00000 0.00000 2.09586 A77 2.09663 -0.00000 0.00000 -0.00001 -0.00001 2.09662 A78 2.09067 0.00000 0.00000 0.00001 0.00001 2.09068 A79 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10787 A80 2.08787 -0.00000 0.00000 -0.00001 -0.00001 2.08786 A81 2.08743 0.00000 0.00000 0.00001 0.00001 2.08745 A82 2.08017 0.00000 0.00000 0.00001 0.00001 2.08018 A83 2.12419 -0.00001 0.00000 -0.00003 -0.00003 2.12416 A84 2.07876 0.00000 0.00000 0.00002 0.00002 2.07878 A85 2.13415 0.00000 0.00000 0.00003 0.00003 2.13418 A86 2.06186 -0.00000 0.00000 -0.00003 -0.00003 2.06183 A87 2.08352 0.00000 0.00000 -0.00000 -0.00000 2.08352 A88 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A89 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A90 2.08821 0.00000 0.00000 -0.00000 -0.00000 2.08820 A91 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09766 A92 2.08853 -0.00000 0.00000 -0.00000 -0.00000 2.08853 A93 2.09700 0.00000 0.00000 0.00000 0.00000 2.09700 A94 2.09118 0.00000 0.00000 0.00000 0.00000 2.09118 A95 2.09595 -0.00000 0.00000 0.00000 0.00000 2.09595 A96 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A97 2.09592 0.00000 0.00000 -0.00000 -0.00000 2.09592 A98 2.09654 -0.00000 0.00000 -0.00000 -0.00000 2.09654 A99 2.09070 0.00000 0.00000 0.00001 0.00001 2.09070 A100 2.09996 -0.00000 0.00000 0.00000 0.00000 2.09996 A101 2.08532 0.00000 0.00000 -0.00001 -0.00001 2.08531 A102 2.09791 0.00000 0.00000 0.00001 0.00001 2.09792 D1 -3.13080 -0.00000 0.00000 0.00001 0.00001 -3.13079 D2 -1.04854 -0.00000 0.00000 0.00001 0.00001 -1.04853 D3 1.04561 -0.00000 0.00000 0.00002 0.00002 1.04563 D4 -1.01200 0.00000 0.00000 0.00003 0.00003 -1.01197 D5 1.07026 -0.00000 0.00000 0.00003 0.00003 1.07029 D6 -3.11877 0.00000 0.00000 0.00004 0.00004 -3.11873 D7 1.01854 0.00000 0.00000 0.00006 0.00006 1.01860 D8 3.10080 0.00000 0.00000 0.00006 0.00006 3.10086 D9 -1.08823 0.00000 0.00000 0.00007 0.00007 -1.08817 D10 3.12881 -0.00000 0.00000 0.00012 0.00012 3.12894 D11 -1.04944 0.00000 0.00000 0.00014 0.00014 -1.04930 D12 1.04531 -0.00000 0.00000 0.00012 0.00012 1.04543 D13 1.01094 0.00000 0.00000 0.00011 0.00011 1.01105 D14 3.11587 0.00000 0.00000 0.00012 0.00012 3.11600 D15 -1.07256 -0.00000 0.00000 0.00010 0.00010 -1.07246 D16 -1.02285 0.00000 0.00000 0.00011 0.00011 -1.02274 D17 1.08209 0.00000 0.00000 0.00012 0.00012 1.08221 D18 -3.10635 0.00000 0.00000 0.00010 0.00010 -3.10624 D19 3.13248 0.00000 0.00000 0.00001 0.00001 3.13249 D20 -1.06566 0.00000 0.00000 0.00001 0.00001 -1.06565 D21 1.02094 0.00000 0.00000 0.00001 0.00001 1.02094 D22 -1.02088 0.00000 0.00000 0.00001 0.00001 -1.02086 D23 1.06417 0.00000 0.00000 0.00001 0.00001 1.06418 D24 -3.13243 0.00000 0.00000 0.00001 0.00001 -3.13241 D25 1.05858 -0.00000 0.00000 -0.00002 -0.00002 1.05856 D26 -3.13956 -0.00000 0.00000 -0.00002 -0.00002 -3.13958 D27 -1.05297 -0.00000 0.00000 -0.00002 -0.00002 -1.05299 D28 1.07400 0.00000 0.00000 0.00002 0.00002 1.07403 D29 -2.14780 -0.00000 0.00000 -0.00008 -0.00008 -2.14788 D30 -1.06561 0.00000 0.00000 0.00005 0.00005 -1.06556 D31 1.99576 0.00000 0.00000 -0.00005 -0.00005 1.99571 D32 -3.13939 0.00000 0.00000 0.00005 0.00005 -3.13934 D33 -0.07801 -0.00000 0.00000 -0.00006 -0.00006 -0.07807 D34 -3.06300 0.00000 0.00000 0.00001 0.00001 -3.06300 D35 -0.03127 0.00000 0.00000 -0.00002 -0.00002 -0.03129 D36 0.15880 0.00000 0.00000 0.00011 0.00011 0.15891 D37 -3.09265 0.00000 0.00000 0.00008 0.00008 -3.09257 D38 -0.11004 -0.00000 0.00000 -0.00008 -0.00008 -0.11012 D39 -2.44110 -0.00000 0.00000 -0.00008 -0.00008 -2.44118 D40 1.90442 0.00000 0.00000 -0.00004 -0.00004 1.90438 D41 3.13491 -0.00000 0.00000 -0.00006 -0.00006 3.13486 D42 0.80385 0.00000 0.00000 -0.00006 -0.00006 0.80380 D43 -1.13381 0.00000 0.00000 -0.00001 -0.00001 -1.13382 D44 1.69646 0.00000 0.00000 -0.00033 -0.00033 1.69613 D45 -1.44555 0.00000 0.00000 -0.00032 -0.00032 -1.44587 D46 -2.27826 -0.00000 0.00000 -0.00036 -0.00036 -2.27863 D47 0.86291 -0.00000 0.00000 -0.00035 -0.00035 0.86256 D48 -0.27432 -0.00000 0.00000 -0.00038 -0.00038 -0.27470 D49 2.86685 -0.00000 0.00000 -0.00037 -0.00037 2.86649 D50 -2.54357 0.00000 0.00000 -0.00002 -0.00002 -2.54359 D51 0.81560 0.00000 0.00000 0.00001 0.00001 0.81561 D52 1.38056 0.00000 0.00000 -0.00002 -0.00002 1.38053 D53 -1.54346 -0.00000 0.00000 0.00000 0.00000 -1.54345 D54 -0.63918 0.00000 0.00000 -0.00003 -0.00003 -0.63921 D55 2.71999 -0.00000 0.00000 -0.00000 -0.00000 2.71999 D56 -3.13534 0.00000 0.00000 0.00003 0.00003 -3.13532 D57 0.00989 0.00000 0.00000 0.00003 0.00003 0.00991 D58 0.00665 0.00000 0.00000 0.00001 0.00001 0.00667 D59 -3.13130 0.00000 0.00000 0.00001 0.00001 -3.13129 D60 3.13992 -0.00000 0.00000 -0.00002 -0.00002 3.13990 D61 0.00728 -0.00000 0.00000 -0.00000 -0.00000 0.00728 D62 -0.00209 -0.00000 0.00000 -0.00001 -0.00001 -0.00210 D63 -3.13473 0.00000 0.00000 0.00001 0.00001 -3.13472 D64 -0.00608 -0.00000 0.00000 -0.00001 -0.00001 -0.00609 D65 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D66 3.13187 -0.00000 0.00000 -0.00001 -0.00001 3.13187 D67 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00151 D68 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D69 -3.13693 0.00000 0.00000 0.00001 0.00001 -3.13692 D70 3.13419 -0.00000 0.00000 -0.00001 -0.00001 3.13418 D71 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D72 0.00368 0.00000 0.00000 0.00001 0.00001 0.00368 D73 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D74 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D75 -0.00234 -0.00000 0.00000 -0.00001 -0.00001 -0.00235 D76 -0.00304 0.00000 0.00000 -0.00000 -0.00000 -0.00304 D77 3.12959 -0.00000 0.00000 -0.00002 -0.00002 3.12957 D78 3.14074 0.00000 0.00000 0.00001 0.00001 3.14074 D79 -0.00982 -0.00000 0.00000 -0.00001 -0.00001 -0.00983 D80 1.28524 0.00000 0.00000 -0.00005 -0.00005 1.28519 D81 -2.84548 -0.00000 0.00000 -0.00008 -0.00008 -2.84555 D82 -0.85060 0.00000 0.00000 -0.00006 -0.00006 -0.85066 D83 -2.08298 0.00000 0.00000 -0.00010 -0.00010 -2.08308 D84 0.06948 -0.00000 0.00000 -0.00012 -0.00012 0.06936 D85 2.06436 0.00000 0.00000 -0.00011 -0.00011 2.06426 D86 -3.06393 0.00001 0.00000 0.00027 0.00027 -3.06366 D87 0.06539 0.00000 0.00000 0.00015 0.00015 0.06554 D88 0.31491 0.00001 0.00000 0.00031 0.00031 0.31523 D89 -2.83895 0.00000 0.00000 0.00019 0.00019 -2.83876 D90 0.27987 -0.00000 0.00000 0.00001 0.00001 0.27989 D91 -2.88696 -0.00000 0.00000 0.00002 0.00002 -2.88694 D92 -1.86036 0.00000 0.00000 0.00006 0.00006 -1.86030 D93 1.25600 0.00000 0.00000 0.00006 0.00006 1.25606 D94 2.40670 -0.00000 0.00000 0.00003 0.00003 2.40673 D95 -0.76013 -0.00000 0.00000 0.00003 0.00003 -0.76010 D96 3.10985 -0.00000 0.00000 -0.00001 -0.00001 3.10984 D97 -0.05482 0.00000 0.00000 -0.00001 -0.00001 -0.05483 D98 -0.00635 -0.00000 0.00000 -0.00001 -0.00001 -0.00636 D99 3.11216 0.00000 0.00000 -0.00001 -0.00001 3.11215 D100 -3.10485 0.00000 0.00000 0.00001 0.00001 -3.10484 D101 0.03514 0.00000 0.00000 0.00002 0.00002 0.03516 D102 0.01255 0.00000 0.00000 0.00001 0.00001 0.01256 D103 -3.13064 0.00000 0.00000 0.00002 0.00002 -3.13063 D104 -0.00333 0.00000 0.00000 0.00001 0.00001 -0.00331 D105 3.13666 0.00000 0.00000 0.00002 0.00002 3.13668 D106 -3.12183 0.00000 0.00000 0.00001 0.00001 -3.12182 D107 0.01816 0.00000 0.00000 0.00001 0.00001 0.01817 D108 0.00692 -0.00000 0.00000 -0.00000 -0.00000 0.00692 D109 -3.14035 -0.00000 0.00000 0.00000 0.00000 -3.14035 D110 -3.13306 -0.00000 0.00000 -0.00001 -0.00001 -3.13307 D111 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D112 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D113 3.13527 -0.00000 0.00000 -0.00002 -0.00002 3.13526 D114 -3.13669 -0.00000 0.00000 -0.00001 -0.00001 -3.13669 D115 -0.00064 -0.00000 0.00000 -0.00002 -0.00002 -0.00067 D116 -0.00906 0.00000 0.00000 0.00000 0.00000 -0.00906 D117 3.13413 -0.00000 0.00000 -0.00001 -0.00001 3.13412 D118 3.13806 0.00000 0.00000 0.00002 0.00002 3.13808 D119 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00193 D120 0.97566 -0.00000 0.00000 -0.00038 -0.00038 0.97528 D121 -2.25838 -0.00000 0.00000 -0.00037 -0.00037 -2.25875 D122 -2.15398 0.00000 0.00000 -0.00026 -0.00026 -2.15425 D123 0.89517 0.00000 0.00000 -0.00025 -0.00025 0.89491 D124 3.05097 -0.00000 0.00000 -0.00000 -0.00000 3.05097 D125 -0.07597 -0.00000 0.00000 -0.00000 -0.00000 -0.07597 D126 0.00294 -0.00000 0.00000 -0.00002 -0.00002 0.00292 D127 -3.12401 -0.00000 0.00000 -0.00001 -0.00001 -3.12402 D128 -3.07429 -0.00000 0.00000 -0.00001 -0.00001 -3.07430 D129 0.06949 -0.00000 0.00000 -0.00003 -0.00003 0.06946 D130 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D131 3.12139 -0.00000 0.00000 -0.00001 -0.00001 3.12138 D132 0.01490 0.00000 0.00000 0.00001 0.00001 0.01491 D133 -3.12678 0.00000 0.00000 0.00003 0.00003 -3.12675 D134 -3.14127 0.00000 0.00000 0.00001 0.00001 -3.14126 D135 0.00024 0.00000 0.00000 0.00002 0.00002 0.00026 D136 -0.01335 0.00000 0.00000 0.00000 0.00000 -0.01335 D137 3.13294 0.00000 0.00000 0.00000 0.00000 3.13295 D138 3.12833 -0.00000 0.00000 -0.00001 -0.00001 3.12831 D139 -0.00856 -0.00000 0.00000 -0.00001 -0.00001 -0.00857 D140 -0.00608 -0.00000 0.00000 -0.00001 -0.00001 -0.00609 D141 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D142 3.13081 -0.00000 0.00000 -0.00001 -0.00001 3.13080 D143 -0.00336 -0.00000 0.00000 -0.00001 -0.00001 -0.00336 D144 0.02403 0.00000 0.00000 0.00001 0.00001 0.02404 D145 -3.11976 0.00000 0.00000 0.00003 0.00003 -3.11973 D146 -3.12496 -0.00000 0.00000 0.00000 0.00000 -3.12496 D147 0.01443 0.00000 0.00000 0.00002 0.00002 0.01445 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001648 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-7.025716D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5362 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5337 -DE/DX = 0.0 ! ! R4 R(1,14) 1.485 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0923 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.089 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0923 -DE/DX = 0.0 ! ! R11 R(10,11) 1.093 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0929 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3437 -DE/DX = 0.0 ! ! R15 R(14,58) 1.009 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5575 -DE/DX = 0.0 ! ! R17 R(15,57) 1.2278 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5226 -DE/DX = 0.0 ! ! R19 R(16,28) 1.4729 -DE/DX = 0.0 ! ! R20 R(16,56) 1.0934 -DE/DX = 0.0 ! ! R21 R(17,18) 1.398 -DE/DX = 0.0 ! ! R22 R(17,22) 1.3991 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3917 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0846 -DE/DX = 0.0 ! ! R25 R(19,20) 1.391 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0834 -DE/DX = 0.0 ! ! R27 R(20,21) 1.3925 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3913 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.0814 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4646 -DE/DX = 0.0 ! ! R33 R(28,43) 1.3635 -DE/DX = 0.0 ! ! R34 R(29,30) 1.5194 -DE/DX = 0.0 ! ! R35 R(29,41) 1.0885 -DE/DX = 0.0 ! ! R36 R(29,42) 1.0947 -DE/DX = 0.0 ! ! R37 R(30,31) 1.394 -DE/DX = 0.0 ! ! R38 R(30,35) 1.3981 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3945 -DE/DX = 0.0 ! ! R40 R(31,40) 1.0836 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3903 -DE/DX = 0.0 ! ! R42 R(32,39) 1.0838 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3937 -DE/DX = 0.0 ! ! R44 R(33,38) 1.0835 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3898 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0837 -DE/DX = 0.0 ! ! R47 R(35,36) 1.0851 -DE/DX = 0.0 ! ! R48 R(43,44) 1.5042 -DE/DX = 0.0 ! ! R49 R(43,55) 1.232 -DE/DX = 0.0 ! ! R50 R(44,45) 1.3962 -DE/DX = 0.0 ! ! R51 R(44,49) 1.3973 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3916 -DE/DX = 0.0 ! ! R53 R(45,54) 1.0825 -DE/DX = 0.0 ! ! R54 R(46,47) 1.3916 -DE/DX = 0.0 ! ! R55 R(46,53) 1.0833 -DE/DX = 0.0 ! ! R56 R(47,48) 1.393 -DE/DX = 0.0 ! ! R57 R(47,52) 1.0834 -DE/DX = 0.0 ! ! R58 R(48,49) 1.3897 -DE/DX = 0.0 ! ! R59 R(48,51) 1.0833 -DE/DX = 0.0 ! ! R60 R(49,50) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8405 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6957 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0527 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.7862 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.2805 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.0736 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5459 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.701 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0231 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2512 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.6908 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5587 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.5865 -DE/DX = 0.0 ! ! A14 A(1,6,8) 110.9526 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.7392 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.6229 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2686 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6023 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.0869 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8786 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.079 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.0146 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.5886 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0898 -DE/DX = 0.0 ! ! A25 A(1,14,15) 126.8229 -DE/DX = 0.0 ! ! A26 A(1,14,58) 116.5202 -DE/DX = 0.0 ! ! A27 A(15,14,58) 116.5093 -DE/DX = 0.0 ! ! A28 A(14,15,16) 115.8047 -DE/DX = 0.0 ! ! A29 A(14,15,57) 124.7382 -DE/DX = 0.0 ! ! A30 A(16,15,57) 119.1641 -DE/DX = 0.0 ! ! A31 A(15,16,17) 117.2633 -DE/DX = 0.0 ! ! A32 A(15,16,28) 111.0943 -DE/DX = 0.0 ! ! A33 A(15,16,56) 101.7697 -DE/DX = 0.0 ! ! A34 A(17,16,28) 113.9944 -DE/DX = 0.0 ! ! A35 A(17,16,56) 106.2666 -DE/DX = 0.0 ! ! A36 A(28,16,56) 104.7266 -DE/DX = 0.0 ! ! A37 A(16,17,18) 118.7293 -DE/DX = 0.0 ! ! A38 A(16,17,22) 122.7072 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.5635 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.9803 -DE/DX = 0.0 ! ! A41 A(17,18,27) 119.5399 -DE/DX = 0.0 ! ! A42 A(19,18,27) 119.4795 -DE/DX = 0.0 ! ! A43 A(18,19,20) 119.979 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.7747 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.2446 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.5631 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.2243 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.2122 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.4345 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.009 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.5564 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.4783 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.6778 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8418 -DE/DX = 0.0 ! ! A55 A(16,28,29) 115.0461 -DE/DX = 0.0 ! ! A56 A(16,28,43) 119.9847 -DE/DX = 0.0 ! ! A57 A(29,28,43) 123.6855 -DE/DX = 0.0 ! ! A58 A(28,29,30) 115.8596 -DE/DX = 0.0 ! ! A59 A(28,29,41) 108.1652 -DE/DX = 0.0 ! ! A60 A(28,29,42) 107.9375 -DE/DX = 0.0 ! ! A61 A(30,29,41) 109.4985 -DE/DX = 0.0 ! ! A62 A(30,29,42) 108.9101 -DE/DX = 0.0 ! ! A63 A(41,29,42) 106.0193 -DE/DX = 0.0 ! ! A64 A(29,30,31) 122.9051 -DE/DX = 0.0 ! ! A65 A(29,30,35) 118.2271 -DE/DX = 0.0 ! ! A66 A(31,30,35) 118.8524 -DE/DX = 0.0 ! ! A67 A(30,31,32) 120.3996 -DE/DX = 0.0 ! ! A68 A(30,31,40) 119.7782 -DE/DX = 0.0 ! ! A69 A(32,31,40) 119.809 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.4145 -DE/DX = 0.0 ! ! A71 A(31,32,39) 119.5459 -DE/DX = 0.0 ! ! A72 A(33,32,39) 120.0395 -DE/DX = 0.0 ! ! A73 A(32,33,34) 119.473 -DE/DX = 0.0 ! ! A74 A(32,33,38) 120.3087 -DE/DX = 0.0 ! ! A75 A(34,33,38) 120.2175 -DE/DX = 0.0 ! ! A76 A(33,34,35) 120.0841 -DE/DX = 0.0 ! ! A77 A(33,34,37) 120.1283 -DE/DX = 0.0 ! ! A78 A(35,34,37) 119.7868 -DE/DX = 0.0 ! ! A79 A(30,35,34) 120.7724 -DE/DX = 0.0 ! ! A80 A(30,35,36) 119.6264 -DE/DX = 0.0 ! ! A81 A(34,35,36) 119.6012 -DE/DX = 0.0 ! ! A82 A(28,43,44) 119.1849 -DE/DX = 0.0 ! ! A83 A(28,43,55) 121.7074 -DE/DX = 0.0 ! ! A84 A(44,43,55) 119.104 -DE/DX = 0.0 ! ! A85 A(43,44,45) 122.2778 -DE/DX = 0.0 ! ! A86 A(43,44,49) 118.1359 -DE/DX = 0.0 ! ! A87 A(45,44,49) 119.3767 -DE/DX = 0.0 ! ! A88 A(44,45,46) 120.1962 -DE/DX = 0.0 ! ! A89 A(44,45,54) 120.1531 -DE/DX = 0.0 ! ! A90 A(46,45,54) 119.6453 -DE/DX = 0.0 ! ! A91 A(45,46,47) 120.1867 -DE/DX = 0.0 ! ! A92 A(45,46,53) 119.664 -DE/DX = 0.0 ! ! A93 A(47,46,53) 120.1493 -DE/DX = 0.0 ! ! A94 A(46,47,48) 119.8157 -DE/DX = 0.0 ! ! A95 A(46,47,52) 120.0891 -DE/DX = 0.0 ! ! A96 A(48,47,52) 120.0947 -DE/DX = 0.0 ! ! A97 A(47,48,49) 120.0876 -DE/DX = 0.0 ! ! A98 A(47,48,51) 120.123 -DE/DX = 0.0 ! ! A99 A(49,48,51) 119.7881 -DE/DX = 0.0 ! ! A100 A(44,49,48) 120.3187 -DE/DX = 0.0 ! ! A101 A(44,49,50) 119.4799 -DE/DX = 0.0 ! ! A102 A(48,49,50) 120.2012 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.3818 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0769 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9092 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -57.9834 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 61.3215 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -178.6924 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 58.3579 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 177.6627 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -62.3512 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.2677 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -60.1285 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.8919 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 57.9226 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.5264 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.4531 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -58.6048 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 61.999 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -177.9806 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.478 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -61.0577 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 58.4953 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -58.492 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 60.9723 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -179.4747 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 60.6521 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) -179.8836 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -60.3307 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 61.5359 -DE/DX = 0.0 ! ! D29 D(2,1,14,58) -123.0601 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -61.0551 -DE/DX = 0.0 ! ! D31 D(6,1,14,58) 114.3489 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) -179.8738 -DE/DX = 0.0 ! ! D33 D(10,1,14,58) -4.4698 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) -175.4972 -DE/DX = 0.0 ! ! D35 D(1,14,15,57) -1.7915 -DE/DX = 0.0 ! ! D36 D(58,14,15,16) 9.0984 -DE/DX = 0.0 ! ! D37 D(58,14,15,57) -177.1959 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) -6.3046 -DE/DX = 0.0 ! ! D39 D(14,15,16,28) -139.8647 -DE/DX = 0.0 ! ! D40 D(14,15,16,56) 109.1155 -DE/DX = 0.0 ! ! D41 D(57,15,16,17) 179.6173 -DE/DX = 0.0 ! ! D42 D(57,15,16,28) 46.0573 -DE/DX = 0.0 ! ! D43 D(57,15,16,56) -64.9626 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) 97.2003 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) -82.8239 -DE/DX = 0.0 ! ! D46 D(28,16,17,18) -130.5349 -DE/DX = 0.0 ! ! D47 D(28,16,17,22) 49.4409 -DE/DX = 0.0 ! ! D48 D(56,16,17,18) -15.7172 -DE/DX = 0.0 ! ! D49 D(56,16,17,22) 164.2586 -DE/DX = 0.0 ! ! D50 D(15,16,28,29) -145.7359 -DE/DX = 0.0 ! ! D51 D(15,16,28,43) 46.7302 -DE/DX = 0.0 ! ! D52 D(17,16,28,29) 79.1002 -DE/DX = 0.0 ! ! D53 D(17,16,28,43) -88.4337 -DE/DX = 0.0 ! ! D54 D(56,16,28,29) -36.6221 -DE/DX = 0.0 ! ! D55 D(56,16,28,43) 155.8441 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -179.642 -DE/DX = 0.0 ! ! D57 D(16,17,18,27) 0.5665 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) 0.3811 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) -179.4104 -DE/DX = 0.0 ! ! D60 D(16,17,22,21) 179.9044 -DE/DX = 0.0 ! ! D61 D(16,17,22,23) 0.4172 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) -0.1197 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) -179.607 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) -0.3484 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) -179.878 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) 179.4432 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) -0.0863 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) 0.0483 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) -179.733 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) 179.5756 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) -0.2057 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) 0.2107 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) -179.9152 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) 179.992 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) -0.1338 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) -0.1742 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) 179.3122 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) 179.9511 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) -0.5625 -DE/DX = 0.0 ! ! D80 D(16,28,29,30) 73.639 -DE/DX = 0.0 ! ! D81 D(16,28,29,41) -163.0339 -DE/DX = 0.0 ! ! D82 D(16,28,29,42) -48.7356 -DE/DX = 0.0 ! ! D83 D(43,28,29,30) -119.3462 -DE/DX = 0.0 ! ! D84 D(43,28,29,41) 3.9808 -DE/DX = 0.0 ! ! D85 D(43,28,29,42) 118.2792 -DE/DX = 0.0 ! ! D86 D(16,28,43,44) -175.5502 -DE/DX = 0.0 ! ! D87 D(16,28,43,55) 3.7467 -DE/DX = 0.0 ! ! D88 D(29,28,43,44) 18.0431 -DE/DX = 0.0 ! ! D89 D(29,28,43,55) -162.6601 -DE/DX = 0.0 ! ! D90 D(28,29,30,31) 16.0354 -DE/DX = 0.0 ! ! D91 D(28,29,30,35) -165.4106 -DE/DX = 0.0 ! ! D92 D(41,29,30,31) -106.5907 -DE/DX = 0.0 ! ! D93 D(41,29,30,35) 71.9632 -DE/DX = 0.0 ! ! D94 D(42,29,30,31) 137.8939 -DE/DX = 0.0 ! ! D95 D(42,29,30,35) -43.5522 -DE/DX = 0.0 ! ! D96 D(29,30,31,32) 178.1815 -DE/DX = 0.0 ! ! D97 D(29,30,31,40) -3.1411 -DE/DX = 0.0 ! ! D98 D(35,30,31,32) -0.3638 -DE/DX = 0.0 ! ! D99 D(35,30,31,40) 178.3136 -DE/DX = 0.0 ! ! D100 D(29,30,35,34) -177.8948 -DE/DX = 0.0 ! ! D101 D(29,30,35,36) 2.0134 -DE/DX = 0.0 ! ! D102 D(31,30,35,34) 0.7191 -DE/DX = 0.0 ! ! D103 D(31,30,35,36) -179.3727 -DE/DX = 0.0 ! ! D104 D(30,31,32,33) -0.1905 -DE/DX = 0.0 ! ! D105 D(30,31,32,39) 179.7176 -DE/DX = 0.0 ! ! D106 D(40,31,32,33) -178.8675 -DE/DX = 0.0 ! ! D107 D(40,31,32,39) 1.0406 -DE/DX = 0.0 ! ! D108 D(31,32,33,34) 0.3966 -DE/DX = 0.0 ! ! D109 D(31,32,33,38) -179.9289 -DE/DX = 0.0 ! ! D110 D(39,32,33,34) -179.511 -DE/DX = 0.0 ! ! D111 D(39,32,33,38) 0.1635 -DE/DX = 0.0 ! ! D112 D(32,33,34,35) -0.0441 -DE/DX = 0.0 ! ! D113 D(32,33,34,37) 179.6379 -DE/DX = 0.0 ! ! D114 D(38,33,34,35) -179.7188 -DE/DX = 0.0 ! ! D115 D(38,33,34,37) -0.0369 -DE/DX = 0.0 ! ! D116 D(33,34,35,30) -0.5193 -DE/DX = 0.0 ! ! D117 D(33,34,35,36) 179.5724 -DE/DX = 0.0 ! ! D118 D(37,34,35,30) 179.7976 -DE/DX = 0.0 ! ! D119 D(37,34,35,36) -0.1106 -DE/DX = 0.0 ! ! D120 D(28,43,44,45) 55.9014 -DE/DX = 0.0 ! ! D121 D(28,43,44,49) -129.3954 -DE/DX = 0.0 ! ! D122 D(55,43,44,45) -123.414 -DE/DX = 0.0 ! ! D123 D(55,43,44,49) 51.2892 -DE/DX = 0.0 ! ! D124 D(43,44,45,46) 174.8079 -DE/DX = 0.0 ! ! D125 D(43,44,45,54) -4.3529 -DE/DX = 0.0 ! ! D126 D(49,44,45,46) 0.1682 -DE/DX = 0.0 ! ! D127 D(49,44,45,54) -178.9926 -DE/DX = 0.0 ! ! D128 D(43,44,49,48) -176.1438 -DE/DX = 0.0 ! ! D129 D(43,44,49,50) 3.9813 -DE/DX = 0.0 ! ! D130 D(45,44,49,48) -1.2824 -DE/DX = 0.0 ! ! D131 D(45,44,49,50) 178.8426 -DE/DX = 0.0 ! ! D132 D(44,45,46,47) 0.8535 -DE/DX = 0.0 ! ! D133 D(44,45,46,53) -179.1512 -DE/DX = 0.0 ! ! D134 D(54,45,46,47) -179.9815 -DE/DX = 0.0 ! ! D135 D(54,45,46,53) 0.0138 -DE/DX = 0.0 ! ! D136 D(45,46,47,48) -0.7649 -DE/DX = 0.0 ! ! D137 D(45,46,47,52) 179.5045 -DE/DX = 0.0 ! ! D138 D(53,46,47,48) 179.2398 -DE/DX = 0.0 ! ! D139 D(53,46,47,52) -0.4907 -DE/DX = 0.0 ! ! D140 D(46,47,48,49) -0.3483 -DE/DX = 0.0 ! ! D141 D(46,47,48,51) -179.9229 -DE/DX = 0.0 ! ! D142 D(52,47,48,49) 179.3822 -DE/DX = 0.0 ! ! D143 D(52,47,48,51) -0.1923 -DE/DX = 0.0 ! ! D144 D(47,48,49,44) 1.3769 -DE/DX = 0.0 ! ! D145 D(47,48,49,50) -178.749 -DE/DX = 0.0 ! ! D146 D(51,48,49,44) -179.0471 -DE/DX = 0.0 ! ! D147 D(51,48,49,50) 0.8269 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218574D+01 0.555559D+01 0.185315D+02 x 0.211506D+01 0.537596D+01 0.179323D+02 y -0.342126D+00 -0.869598D+00 -0.290067D+01 z -0.432317D+00 -0.109884D+01 -0.366533D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.440401D+03 0.652606D+02 0.726122D+02 aniso 0.798250D+02 0.118288D+02 0.131614D+02 xx 0.430908D+03 0.638539D+02 0.710471D+02 yx 0.286504D+02 0.424556D+01 0.472382D+01 yy 0.425093D+03 0.629923D+02 0.700884D+02 zx 0.167817D+01 0.248679D+00 0.276693D+00 zy -0.288203D+02 -0.427073D+01 -0.475183D+01 zz 0.465201D+03 0.689356D+02 0.767012D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.00000000 6 2.80893230 0.45436414 -0.57414221 1 3.93176971 0.32333942 1.15292546 1 3.48889118 -0.97620268 -1.89726049 1 3.10038696 2.31175503 -1.41091072 6 -1.58781283 0.15273015 -2.42555151 1 -3.57945857 -0.19553727 -2.01219894 1 -1.41315757 2.00569392 -3.30405986 1 -0.94646387 -1.27633884 -3.76973465 6 -0.33689618 -2.60210121 1.23090910 1 -2.32167668 -2.96310055 1.67425019 1 0.30648960 -4.07581886 -0.05831113 1 0.76372816 -2.74813691 2.97227643 7 -0.91305280 1.87278947 1.87977389 6 -0.97590096 4.39660635 1.60676734 6 -1.84072185 5.92001716 3.97198271 6 -2.78581885 4.41584358 6.23540951 6 -1.11077440 3.91443664 8.21589555 6 -1.87673557 2.53594171 10.32054592 6 -4.34514105 1.64670329 10.48104739 6 -6.03409050 2.14421961 8.52543937 6 -5.26452297 3.51376215 6.41709238 1 -6.58527087 3.87162137 4.89935489 1 -7.96091462 1.46026991 8.63749127 1 -4.95172432 0.57980490 12.11975657 1 -0.54893944 2.17208008 11.83592556 1 0.81267245 4.61513582 8.11447755 7 -3.49610189 8.03776323 3.24928757 6 -3.24168000 10.30924810 4.81000383 6 -0.86031218 11.85739784 4.38952218 6 0.67592946 11.57252144 2.26854655 6 2.80180981 13.09623051 1.94745815 6 3.41110948 14.92301689 3.73466631 6 1.88768709 15.21198239 5.86361761 6 -0.22299194 13.68350570 6.18937239 1 -1.39134887 13.91229716 7.85898974 1 2.35019312 16.62204557 7.27481022 1 5.06241928 16.10660220 3.48085157 1 3.98282985 12.84649924 0.29288040 1 0.23775828 10.13113863 0.88164982 1 -4.89437735 11.49242270 4.49458092 1 -3.32380249 9.73118241 6.79449533 6 -5.43020119 7.65253890 1.59085315 6 -6.98039220 9.87382781 0.72918552 6 -5.89452042 11.99610279 -0.40128263 6 -7.42080088 13.91492570 -1.35194007 6 -10.03730901 13.74517561 -1.15132070 6 -11.12908112 11.63290942 -0.02196093 6 -9.60991499 9.69431090 0.88948141 1 -10.45641762 8.03320377 1.73364910 1 -13.16508114 11.48992572 0.13704939 1 -11.22213398 15.24786312 -1.87890837 1 -6.56180053 15.54217675 -2.24916332 1 -3.86098619 12.14545711 -0.56577292 8 -5.92653217 5.53497272 0.76042589 1 -0.07500601 6.81293035 4.56694202 8 -0.21441785 5.54377509 -0.26065891 1 -1.67770544 1.17049218 3.47895274 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218574D+01 0.555559D+01 0.185315D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218574D+01 0.555559D+01 0.185315D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.440401D+03 0.652606D+02 0.726122D+02 aniso 0.798250D+02 0.118288D+02 0.131614D+02 xx 0.458163D+03 0.678927D+02 0.755409D+02 yx 0.259309D+02 0.384257D+01 0.427543D+01 yy 0.442038D+03 0.655033D+02 0.728822D+02 zx 0.266378D+01 0.394732D+00 0.439198D+00 zy -0.331246D+02 -0.490856D+01 -0.546150D+01 zz 0.421001D+03 0.623859D+02 0.694137D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C26H28N2O2\ESSELMAN\10- Jul-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C26H28O2N2 model Ugi product (MeOH)\\0,1\C,0.,0.,0.\C ,0.,0.,1.536090035\H,1.022818878,0.,1.9194402646\H,-0.5032679447,0.896 6335721,1.9042655332\H,-0.519112024,-0.8739710378,1.9267638654\C,-1.43 56419833,0.0154899663,-0.5465435532\H,-1.4306881974,0.0285028326,-1.63 85108197\H,-1.9893205354,-0.8605447664,-0.211676816\H,-1.954255842,0.9 105082931,-0.19581009\C,0.7655239903,1.2243062296,-0.5168806379\H,0.78 74787517,1.2418941642,-1.6095258025\H,0.2782778036,2.1380520207,-0.174 5551912\H,1.7941043483,1.2294163436,-0.1476450431\N,0.7318008198,-1.18 75668728,-0.5091685924\C,0.4158592214,-2.4773872051,-0.3037279008\C,1. 4251882383,-3.5208343914,-0.8679468386\C,2.5757196482,-2.9918648553,-1 .7133946984\C,3.8168649563,-2.7839149752,-1.1044805711\C,4.8983705911, -2.294952643,-1.831170386\C,4.7549866263,-2.012485303,-3.1856145815\C, 3.5252349957,-2.2214096037,-3.8045751409\C,2.4428520041,-2.7051839155, -3.0763932456\H,1.4891884937,-2.8533466777,-3.5642078606\H,3.405851640 2,-2.0051003303,-4.8596181823\H,5.5954546623,-1.6357808318,-3.75611441 89\H,5.8520423873,-2.1430115694,-1.339997002\H,3.9401827185,-3.0100131 966,-0.0508925583\N,0.7222271637,-4.6694858705,-1.4645572598\C,1.39880 14555,-5.9591664292,-1.3094819571\C,1.3549139371,-6.5674724249,0.08218 20398\C,0.465315831,-6.1413244108,1.0672381608\C,0.4444535398,-6.76229 06801,2.315647918\C,1.3077495263,-7.8164735998,2.5919039427\C,2.202638 5772,-8.2445440217,1.6129160645\C,2.2279650024,-7.6204757377,0.3714070 828\H,2.9326774576,-7.9555481354,-0.3826711142\H,2.8843219179,-9.06139 46762,1.8188425496\H,1.2892876284,-8.2984647274,3.5620879045\H,-0.2496 939429,-6.4167624272,3.0729018904\H,-0.1990201499,-5.3086231601,0.8686 355824\H,0.9672393817,-6.6569350091,-2.0247570673\H,2.4441921789,-5.82 93959096,-1.6071240961\C,-0.3245939093,-4.4618585603,-2.3132726659\C,- 1.0934986809,-5.6456317286,-2.8328970825\C,-1.6889824825,-6.5794191638 ,-1.9827476149\C,-2.4804545366,-7.597437108,-2.5058674005\C,-2.6685456 425,-7.7011522112,-3.8807535688\C,-2.0749805876,-6.7728558818,-4.73297 93611\C,-1.3030876138,-5.7418150581,-4.2110361313\H,-0.8574239322,-5.0 073431715,-4.870447938\H,-2.2191264967,-6.8481532203,-5.8040343176\H,- 3.2785098553,-8.4990929989,-4.2868416834\H,-2.9495773194,-8.3091286799 ,-1.8373071259\H,-1.5483537593,-6.5071351528,-0.9118540636\O,-0.665449 0791,-3.3286400962,-2.6559088477\H,1.8740191959,-3.9148033539,0.047906 5432\O,-0.5292093284,-2.8663899397,0.3766787472\H,1.5093733109,-1.0071 576352,-1.126273036\\Version=ES64L-G16RevC.01\State=1-A\HF=-1268.00139 58\RMSD=1.929e-09\RMSF=3.255e-06\ZeroPoint=0.483387\Thermal=0.5112509\ ETot=-1267.4901449\HTot=-1267.4892007\GTot=-1267.5792416\Dipole=2.1150 648,-0.3421263,-0.4323166\DipoleDeriv=0.4774666,-0.2902358,-0.0358685, -0.2238462,0.8818327,0.1727158,-0.0173188,0.2368369,0.4668203,0.065752 4,0.0313139,0.0050676,0.00206,-0.0456209,0.0279427,0.0387096,-0.000155 4,-0.0710751,-0.1633336,-0.0072684,-0.1240027,0.0054833,0.0963561,-0.0 016824,-0.0559697,0.0040915,-0.0015343,0.0370784,0.1226993,0.0467864,0 .1197104,-0.1158375,-0.1084943,0.0262356,-0.0881645,0.0241831,0.042835 1,-0.0886888,0.0447718,-0.0850279,-0.0098479,0.1105768,0.012626,0.0715 285,0.027152,-0.0664291,0.01514,-0.0116007,-0.0322329,-0.0519877,-0.01 61122,-0.0490764,-0.0334911,0.0536129,0.0369812,-0.0071458,0.0192716,0 .0044421,0.0993021,0.0006458,-0.0458181,0.009513,-0.1984428,0.0049639, -0.0977619,-0.0031902,-0.1347836,-0.0124642,0.0449263,0.0305173,0.0581 44,0.0619438,0.0022964,0.1304061,0.0193053,0.1406354,-0.1165783,-0.078 5036,0.0366349,-0.0864598,0.0579242,0.0426876,-0.0126085,0.0435819,-0. 0043691,-0.0281702,-0.0016345,0.0386289,0.0105376,0.0687745,0.0731924, -0.0339386,-0.0034088,-0.0209142,0.0597877,-0.0205727,0.0276441,0.0357 469,-0.195701,0.0258799,0.1119214,0.0498009,0.0645743,-0.1131173,-0.04 88526,0.0495668,-0.0779382,0.0636548,-0.1694763,-0.0454733,-0.066194,0 .0123656,0.060965,0.0282228,-0.0963696,0.0187989,0.0477111,-0.6777396, -0.118404,0.1093208,-0.0872167,-1.8573624,-0.0329075,0.0625037,-0.0466 61,-0.5855279,1.2624385,0.5881728,-0.7176981,0.0970713,2.1671538,0.019 144,-0.6661986,-0.3154623,0.9645906,0.3636722,0.442226,0.0382941,0.626 617,0.4766041,-0.0305083,0.0404529,0.1466061,0.3824266,0.1493802,0.060 2938,-0.0828304,0.0824215,-0.2294195,-0.1366435,-0.1005651,-0.0750043, -0.0261847,-0.1295917,0.0102123,0.0156525,-0.0238499,-0.1571104,-0.039 0312,0.08588,-0.024697,0.0702924,0.068138,0.0273637,0.0891636,0.065241 7,-0.1373764,0.0011805,0.0505039,-0.0117289,-0.0469607,0.0062411,0.054 1708,-0.021256,0.0475399,-0.1351173,-0.0434982,-0.0173664,-0.0477767,- 0.0041541,-0.0665015,0.0223526,-0.004028,0.0150359,-0.1415355,-0.07578 04,0.0477615,-0.0617579,0.123977,-0.0807366,0.0037802,0.0806219,0.0370 784,-0.1407109,0.0014501,0.0540617,0.0251567,-0.1068375,0.0695378,0.00 75261,-0.0831172,-0.0092308,0.1678692,-0.0142897,-0.0871465,-0.0365949 ,0.0889845,0.0860822,-0.0169836,-0.0277521,-0.0237442,0.1455991,0.0606 804,-0.0106475,0.0644984,-0.1158379,-0.037504,-0.0820019,0.0881355,-0. 0811281,0.1309502,0.0564425,0.0902931,0.0566521,0.0367885,-0.0851936,- 0.0542209,-0.0824603,-0.0489133,0.1526754,0.0050091,-0.0890503,0.00371 82,0.0530108,0.107907,-0.0188276,0.0048576,-0.0142296,0.1362248,0.0717 283,-0.0221592,0.0593973,-0.1075974,-1.3146839,0.1189837,-0.4949966,-0 .0550574,-0.8462513,0.2232687,-0.6978777,0.1618975,-1.0315208,0.288745 4,-0.2774985,0.0122439,-0.2807234,0.7546014,-0.5018815,0.0281167,-0.22 00235,0.3030743,-0.096799,-0.0115971,0.0260328,-0.0002621,-0.1011579,- 0.0744093,0.022577,-0.1507725,0.2877722,-0.1255601,-0.0632338,0.006989 3,-0.066523,-0.1177684,-0.0146923,-0.0302831,0.0512237,-0.2354796,-0.0 24921,-0.1023648,-0.0940713,-0.1014414,-0.0485367,-0.0331414,-0.09894, -0.0219609,0.0809703,-0.1197272,-0.0277177,-0.0501999,-0.0385888,-0.11 205,-0.0439637,-0.0349967,-0.0594286,0.0069906,-0.0376084,-0.1200315,- 0.0327959,-0.1239538,-0.020515,-0.0400227,-0.0245872,-0.0346919,-0.040 921,-0.0237317,-0.1006768,-0.1003466,-0.0867221,-0.1131466,0.0832786,- 0.1171352,0.0620274,-0.1027301,0.0361799,0.0737779,0.1146377,0.0608123 ,0.1106323,-0.0212624,0.1307926,-0.0393855,-0.0135656,0.0359176,0.1449 442,-0.013961,0.1420367,-0.011675,0.0626476,-0.0124122,0.0565775,0.083 0243,0.1302553,0.0350155,0.0206874,0.0342297,0.0776225,0.1130714,0.020 6516,0.1137456,-0.0884381,0.0362648,0.071149,0.1266321,0.0822131,0.096 0148,-0.0322601,0.1141341,-0.021359,-0.0282148,0.0840398,0.0776021,-0. 0245581,0.0803114,0.1696541,0.0093035,-0.001769,-0.0069354,0.1519334,0 .1450408,-0.0072831,-0.0463588,-0.0310927,-0.1039537,0.0453861,-0.0416 11,0.011524,-0.074333,-0.1595094,0.0529804,0.0176108,0.0399415,0.02042 4,0.1147118,-0.0017074,0.0613869,-0.0106521,1.9626411,0.0638608,1.2073 018,-0.188157,1.8712888,-0.1844413,1.2398385,-0.1747555,1.1592799,-0.1 606824,-0.1504862,-0.0870237,-0.0746702,-0.2178775,-0.0836625,-0.12932 08,-0.1127548,-0.0254467,-0.168208,-0.0201318,-0.0173962,0.1051736,-0. 0126523,0.0668903,-0.0293798,-0.0727957,0.0024043,-0.1032459,0.0883981 ,-0.07573,0.0851916,-0.03949,-0.1105767,-0.0767831,-0.0679038,-0.04660 08,-0.0834523,0.1091247,0.0154945,0.0869541,-0.0054368,-0.0012637,0.03 18207,0.0215568,0.0183149,-0.1465173,0.0144472,0.0470851,0.0397929,-0. 1258994,0.0493254,0.0128341,-0.0062674,0.1095941,-0.0743991,0.1026028, -0.0282997,0.0066138,-0.0506361,-0.12357,0.0363825,0.0127893,0.020709, 0.1098505,-0.0777036,0.0427485,-0.0788219,0.0466445,0.0919749,0.041428 5,0.0758305,0.0382657,0.1304074,-0.045167,-0.0328143,-0.0445623,0.1133 585,-0.0154165,-0.0444621,-0.0202374,-0.1194891,0.0697635,-0.1255269,- 0.0516799,-0.1271375,0.0018957,-0.0612544,-0.0540254,-0.0571873,0.0640 855,0.0970098,-0.0994599,0.0478337,-0.1097984,0.0147535,0.0718083,0.05 44262,0.0873284,0.0143937,0.1836665,-0.0330562,0.0027125,-0.020738,0.1 065213,-0.0150458,-0.009134,-0.011526,-0.0500853,-1.1193182,-0.0156193 ,-0.4523918,0.3279504,-1.8216122,0.3419821,-0.3296657,0.1325903,-0.799 7662,-0.0091481,0.0288373,-0.0764029,-0.0120467,0.0574918,-0.0134504,- 0.0126642,-0.0234587,-0.0605494,-1.3087879,-0.4786653,0.6181262,-0.082 1519,-1.1828594,0.078505,0.5847162,0.3389424,-1.0095624,0.3204926,0.02 0476,-0.0183341,-0.0995627,0.2075509,0.0660072,-0.0052976,0.0186895,0. 2645492\Polar=430.9077436,28.6504318,425.0932288,1.6781686,-28.8203121 ,465.2007069\Quadrupole=-5.5364196,8.3024756,-2.766056,8.1446284,0.516 4103,1.8282116\PG=C01 [X(C26H28N2O2)]\NImag=0\\0.47975918,0.02313005,0 .45480164,-0.00619798,-0.01613758,0.47801434,-0.07568059,-0.00227154,- 0.00580949,0.57710445,-0.00293299,-0.07547673,0.00788191,0.00270333,0. 58133291,-0.00215787,0.00477379,-0.16547829,-0.00122308,-0.00734261,0. 44883903,-0.00127717,0.00052459,0.00126943,-0.27750734,-0.00020180,-0. 08353817,0.30044429,0.00011273,-0.00207821,-0.00064965,-0.00068964,-0. 04720414,0.00058976,0.00017084,0.04549855,-0.03212668,0.00058653,-0.01 295855,-0.07995238,0.00003100,-0.07587660,0.09122468,-0.00056868,0.084 46559,-0.00178577,-0.00039886,-0.00058962,-0.10233782,0.09926168,0.039 79996,-0.01255940,0.02464730,0.01043898,0.10723461,0.00003267,-0.00136 614,0.00107983,0.09931782,-0.22388263,-0.07141195,-0.00044654,0.000988 33,0.00117715,-0.11020556,0.24176142,0.01490742,-0.02616492,-0.0086610 4,0.03772723,-0.06825673,-0.07491097,-0.00424381,0.01003766,0.00347035 ,-0.04337918,0.07730966,0.08208471,-0.00129814,0.00077532,0.00015456,- 0.10983884,-0.10285211,0.04509777,-0.01320056,-0.02425194,0.01093553,0 .00829504,0.01269940,-0.00681949,0.11452226,0.00112358,0.00037646,-0.0 0075584,-0.10348655,-0.22091672,0.07793608,0.00095808,0.00176597,-0.00 153169,-0.01240059,-0.01926722,0.00877756,0.11380342,0.23793446,0.0158 8203,0.02858371,-0.01197983,0.04326282,0.07348824,-0.07888715,-0.00452 666,-0.00977124,0.00374929,-0.00636701,-0.00852850,0.00363034,-0.04875 171,-0.08360496,0.08671987,-0.15103451,-0.00497772,-0.03110506,-0.0030 6161,-0.00136155,-0.00776068,0.00140823,0.00004696,0.00151602,-0.00001 551,0.00026751,0.00051345,0.00040150,0.00003799,0.00114042,0.46510500, -0.00783274,-0.07512881,0.00033614,0.00062112,0.00145617,0.00181572,-0 .00009168,0.00025279,-0.00002076,-0.00015671,-0.00007017,-0.00041136,0 .00060804,-0.00000370,0.00023370,0.00892870,0.58168735,-0.03442773,0.0 0073856,-0.09005396,-0.03428465,-0.00077863,-0.01899369,-0.00064936,0. 00007253,-0.00657531,-0.00040139,0.00024610,0.00113966,-0.00022330,-0. 00020347,0.00162983,-0.04299140,0.00050530,0.56100051,-0.00116758,-0.0 0004629,-0.03220720,-0.00585777,0.00004411,-0.00124609,-0.00007273,-0. 00000438,-0.00200753,0.00009875,-0.00022104,0.00011372,0.00001672,0.00 010686,0.00010115,-0.04714051,-0.00005082,0.00760036,0.05131399,0.0006 2037,-0.00207173,0.00050540,0.00003795,0.00026479,-0.00007137,-0.00003 404,0.00052691,0.00002227,-0.00011955,0.00019903,0.00031708,0.00005133 ,0.00012388,-0.00031039,-0.00071986,-0.04737245,0.00325838,0.00041899, 0.04585160,0.00124435,-0.00055622,-0.01285396,-0.00333492,0.00012564,0 .00069573,-0.00020859,0.00004368,-0.00089279,0.00013374,-0.00000780,0. 00030623,0.00013731,0.00000369,0.00019132,0.00408348,0.00331746,-0.307 05882,-0.00349097,-0.00334103,0.33457150,-0.01624802,-0.02640930,0.009 89691,0.00115414,-0.00003037,0.00142166,0.00009194,0.00029986,0.000131 63,-0.00001122,0.00007377,-0.00007127,0.00029078,0.00020223,-0.0007915 1,-0.11304994,-0.10611666,0.04135747,-0.00050666,0.00049930,0.00029682 ,0.12396190,0.00131319,0.00059811,-0.00084619,0.00018867,0.00002348,0. 00000830,0.00002637,0.00011501,-0.00010049,-0.00005263,-0.00002094,-0. 00001667,-0.00005109,0.00017215,-0.00025971,-0.11062186,-0.22156839,0. 06710556,0.00152358,0.00131798,-0.00021407,0.11972972,0.23897373,-0.00 549730,-0.01090120,0.00252151,0.00006610,-0.00065264,0.00085136,0.0001 6649,0.00006083,0.00011882,-0.00002065,-0.00003562,-0.00001127,-0.0000 8320,0.00009553,-0.00006281,0.04294788,0.06802879,-0.07454696,0.015914 73,0.02617585,-0.00864496,-0.04429818,-0.07451078,0.07647514,-0.012340 26,0.02411195,0.01103083,0.00097520,0.00029538,0.00087732,0.00019399,- 0.00033183,0.00015641,0.00012423,-0.00029361,-0.00061555,0.00001596,0. 00000644,-0.00005867,-0.10325765,0.09793918,0.03802333,-0.00063212,-0. 00060894,0.00031007,0.00860659,-0.01265265,-0.00690162,0.11286751,-0.0 0091810,-0.00161377,-0.00049552,-0.00015282,-0.00007017,-0.00036181,-0 .00007358,0.00020144,0.00020627,-0.00014818,0.00039363,0.00025935,0.00 005904,-0.00001724,-0.00005543,0.10071983,-0.22290464,-0.06934735,-0.0 0141786,0.00129600,0.00010299,0.01244035,-0.01922939,-0.00906715,-0.11 014177,0.24066724,-0.00462371,0.00961804,0.00222728,-0.00002196,0.0002 9565,0.00015742,0.00017923,-0.00000526,0.00021566,-0.00038117,0.000062 06,-0.00029245,-0.00000668,0.00005666,-0.00004023,0.03996261,-0.070387 89,-0.07484922,0.01487211,-0.02656461,-0.00875982,-0.00605482,0.008192 91,0.00327283,-0.04173286,0.07769027,0.07718968,-0.10189883,-0.0432506 2,0.01699282,-0.00098448,-0.00145886,0.00343669,0.00049258,0.00062744, -0.00122701,-0.00008138,-0.00028375,0.00013572,0.00049495,0.00026949,- 0.00067150,-0.02481819,-0.02862017,0.00927293,0.00155302,-0.00007101,0 .00100695,-0.00562270,-0.00007860,-0.00203587,0.00108376,-0.00061108,0 .00036480,0.54700535,-0.03364822,-0.13161235,0.02245556,-0.00260928,-0 .00171791,0.00779704,-0.00007917,0.00004297,-0.00087187,0.00022994,0.0 0009034,-0.00091494,0.00041620,0.00092390,-0.00130335,-0.00798511,-0.0 0129556,-0.00037396,0.00080255,0.00004765,0.00037801,0.00142461,0.0009 2000,0.00011149,0.00089100,0.00005905,0.00010639,-0.05149221,0.5053888 0,0.01703111,0.02948474,-0.08802637,0.01856173,0.03017027,-0.01971727, 0.00062717,0.00030262,0.00144647,-0.00007193,0.00056354,0.00128090,0.0 0029154,0.00027831,-0.00665598,-0.00582944,-0.00941989,0.00389707,-0.0 0082779,-0.00069703,0.00041481,-0.00299479,-0.00030500,-0.00053740,0.0 0059665,0.00006077,0.00011649,0.01782156,0.03476541,0.56105489,-0.0017 3369,0.00091753,0.01681946,-0.00150242,-0.00288280,0.00061471,0.000279 10,-0.00003727,0.00024538,0.00002541,-0.00007340,-0.00033942,0.0004461 9,-0.00020389,0.00109821,0.00083533,0.00053461,0.00101140,-0.00024158, -0.00026171,-0.00026777,0.00017174,0.00006577,-0.00019090,-0.00007866, -0.00001134,0.00002827,-0.04804388,-0.00029738,0.00167447,0.04813042,- 0.00013111,-0.00162412,0.02721597,-0.00257128,-0.00421704,0.00090024,0 .00004101,-0.00005009,-0.00023743,-0.00017247,0.00024305,0.00008518,-0 .00026397,0.00016297,0.00164820,0.00139858,0.00092444,0.00025874,-0.00 026050,0.00005209,-0.00041843,0.00027522,-0.00008158,-0.00013273,-0.00 009306,0.00001725,-0.00008452,0.00024469,-0.04750333,-0.00043959,0.002 17291,0.05007514,-0.00012125,-0.00116062,-0.01205972,0.00188535,0.0031 9250,0.00050904,-0.00007883,-0.00014970,0.00026429,-0.00010529,-0.0001 5264,0.00028574,0.00003644,-0.00007391,-0.00093387,-0.00079755,-0.0006 0080,0.00047802,0.00048397,-0.00002381,0.00057479,-0.00000399,0.000127 16,0.00031357,-0.00001993,0.00005497,0.00003687,0.00362962,0.00179864, -0.30492701,-0.00440758,-0.00308832,0.33275153,0.00630371,-0.01286915, -0.00581254,0.00034501,0.00016951,-0.00037260,0.00000388,0.00006731,0. 00007135,0.00005969,-0.00001712,0.00008459,-0.00001995,-0.00000292,-0. 00024385,0.00053987,-0.00025334,-0.00028098,-0.00004134,-0.00000258,-0 .00004472,0.00025468,0.00011780,0.00003140,-0.00031938,-0.00032349,0.0 0006870,-0.10142249,0.10199289,0.03907165,-0.00049487,-0.00086044,-0.0 0004159,0.10758948,0.01310808,-0.02004021,-0.00910290,0.00081786,0.000 69517,-0.00106875,-0.00005912,0.00000657,0.00007848,-0.00024387,0.0003 6423,0.00067538,-0.00026683,0.00033026,-0.00005657,0.00127470,0.000682 29,-0.00037814,-0.00009493,0.00001201,0.00003001,-0.00004143,0.0003299 1,0.00027474,-0.00071862,0.00039435,0.00001831,0.09840091,-0.23011963, -0.06917949,-0.00106734,0.00121807,-0.00005969,-0.10820542,0.25132264, -0.00557957,0.00872992,0.00192707,-0.00035052,0.00036771,0.00030725,-0 .00002953,0.00003185,-0.00003092,0.00021501,0.00031451,-0.00025711,-0. 00007800,-0.00012206,0.00017106,-0.00027137,-0.00027808,0.00008863,0.0 0005774,-0.00006739,0.00001844,-0.00014032,0.00005366,-0.00009864,-0.0 0008329,-0.00005643,0.00014075,0.03904065,-0.07166635,-0.07315373,0.01 477916,-0.02698759,-0.00891246,-0.04360416,0.07601868,0.07604223,-0.01 653971,0.00156811,-0.00574636,0.00044908,0.00077488,-0.00095551,0.0004 0892,-0.00005689,0.00074293,0.00002179,-0.00005548,0.00002257,0.000365 24,-0.00009805,0.00006556,-0.00061545,-0.00406304,0.00220813,0.0002131 2,0.00012618,-0.00010133,-0.00114626,0.00000864,-0.00056721,0.00040012 ,0.00011886,0.00004627,-0.27431343,0.00090414,-0.08279902,0.00208064,0 .00004830,0.00019308,-0.01250778,-0.00018007,-0.00463404,0.29962954,-0 .02556114,-0.00127824,-0.00961609,0.00024400,0.00092490,-0.00139110,0. 00029603,0.00005866,0.00037786,0.00003762,0.00001409,0.00011637,0.0002 1593,-0.00007914,-0.00020896,-0.00178776,-0.00422766,0.00204793,0.0002 3559,-0.00005050,0.00004533,-0.00164000,0.00017698,-0.00034122,-0.0001 4586,0.00024065,0.00013024,0.00329627,-0.04741738,0.00104212,-0.000233 80,-0.00098684,-0.00016710,0.02484168,0.00092344,0.01044086,0.00053210 ,0.04974033,0.01093331,-0.00059021,0.00239883,0.00087555,-0.00027885,0 .00083778,-0.00000708,0.00024502,-0.00006118,0.00006597,-0.00000730,-0 .00005982,-0.00011670,-0.00011001,0.00012190,0.00095703,0.00150747,-0. 00036956,0.00022364,0.00008423,0.00032825,0.00047473,0.00020478,0.0006 4395,-0.00020075,0.00012604,-0.00008613,-0.08467735,0.00072670,-0.0790 0082,-0.03025250,0.00058288,-0.00938455,0.01038548,0.00092634,0.003475 12,0.09161637,-0.00225245,0.08135292,-0.10660783,0.03030511,0.03520494 ,-0.00381339,0.00740892,0.00750175,0.00123639,-0.00059541,-0.00010667, 0.00117713,-0.00042850,0.00131320,0.00002303,-0.00030940,-0.00086855,- 0.02353906,0.03391923,0.01253359,0.00241054,-0.00024694,0.00057543,0.0 0231241,-0.00071641,0.00077672,-0.00674382,0.00016653,-0.00225611,0.00 686070,-0.01125400,-0.00477385,0.00004032,-0.00060428,0.00009219,-0.00 083915,-0.00323221,0.00124466,0.00099314,-0.00057303,-0.00009575,0.521 40229,0.01230551,-0.12258004,-0.00538159,0.00677589,-0.01053842,-0.009 74193,-0.00028020,0.00050508,0.00162086,0.00108018,0.00107357,-0.00274 289,0.00004976,0.00053327,-0.00079794,0.01251252,-0.01210644,-0.003530 33,-0.00159990,0.00045563,-0.00025074,0.00065833,0.00056521,0.00022382 ,0.00340562,0.00100352,0.00017842,0.01980838,-0.04632562,-0.01398282,0 .00095929,0.00257554,-0.00087807,-0.00337041,-0.00667937,0.00226600,0. 00116414,0.00262588,-0.00054355,0.06110686,0.66857820,0.03689515,-0.02 158461,-0.08306549,0.02009101,-0.03365594,-0.01651724,0.00019807,-0.00 001072,0.00264097,0.00079333,-0.00014797,-0.00716473,-0.00008113,0.000 64839,0.00219216,-0.00022400,0.00508794,0.00399930,0.00040393,0.000513 04,0.00136557,0.00002135,0.00000159,-0.00005546,-0.00176262,0.00049137 ,0.00088097,-0.00470875,0.00759680,0.00286399,-0.00045049,0.00074873,0 .00089915,0.00124426,0.00215344,0.00002990,0.00043679,0.00034309,0.000 04797,-0.33771362,-0.05188186,0.33944018,0.01529771,0.00516860,-0.0135 8165,-0.00027098,0.00302108,-0.00175075,-0.00016566,-0.00046560,-0.000 18157,-0.00090185,-0.00040193,0.00220508,-0.00076564,0.00019456,0.0024 9419,0.00149953,0.00513620,0.00135295,0.00022820,-0.00037858,0.0001702 8,-0.00296779,0.00051452,-0.00000365,-0.00249106,-0.00071152,0.0000967 9,-0.00392434,0.00295446,0.00249771,-0.00009901,-0.00031231,-0.0001315 2,0.00091679,0.00210431,-0.00021884,0.00033005,-0.00025580,0.00011298, -0.10894883,-0.00957501,0.04826140,0.61275153,0.00784890,-0.04045896,- 0.00619493,-0.00254747,0.00432198,-0.00049180,-0.00009006,-0.00039379, -0.00073692,-0.00123504,0.00051498,0.00295487,-0.00021311,-0.00023416, 0.00074188,-0.00069542,0.00455836,0.00291686,0.00063550,-0.00038745,0. 00027966,-0.00067925,-0.00017195,-0.00007021,-0.00325859,0.00060411,0. 00003180,-0.00028916,-0.00116296,0.00015915,0.00006946,-0.00032342,0.0 0015619,-0.00063252,0.00145104,0.00042497,-0.00014223,-0.00034494,-0.0 0011562,-0.03118596,-0.32648263,0.02708021,0.11245308,0.64447099,-0.01 304502,-0.00336932,0.00580201,0.00055225,-0.00404885,0.00142171,0.0000 3703,0.00022195,0.00026065,0.00074723,0.00073168,-0.00151363,0.0009587 6,-0.00048438,-0.00213812,-0.00091606,-0.00155369,-0.00069619,-0.00001 730,0.00039716,-0.00015636,0.00169339,-0.00012714,0.00022393,0.0016012 3,0.00017048,0.00003143,0.00246591,-0.00208758,-0.00205885,-0.00003947 ,0.00012588,0.00033377,-0.00023246,-0.00145312,0.00074614,0.00004676,0 .00025234,-0.00010122,0.04360827,0.00439101,-0.08384660,-0.27853192,-0 .08730258,0.40769766,0.00133359,-0.00184863,0.00406185,-0.00049015,0.0 0071131,0.00071486,0.00003621,0.00003562,-0.00003716,0.00009192,0.0001 6457,0.00009247,0.00014216,0.00010221,-0.00031606,0.00002075,-0.000798 36,-0.00032165,0.00001209,0.00005757,-0.00003024,0.00010079,-0.0000101 9,0.00001206,0.00027691,0.00000449,0.00006822,0.00034875,-0.00033263,- 0.00016404,0.00001651,0.00002085,0.00000272,-0.00013643,-0.00018608,0. 00002115,-0.00006822,-0.00001194,-0.00000719,0.00955219,0.00136897,-0. 00204819,-0.08629899,0.01509685,0.00489806,0.46013742,-0.00322790,0.00 021786,0.00213792,-0.00000418,0.00013354,-0.00009869,-0.00000324,-0.00 000320,-0.00007077,-0.00003423,0.00000511,-0.00001466,-0.00001277,-0.0 0002219,-0.00012143,0.00005460,0.00021813,0.00007573,0.00006075,0.0000 1118,0.00002066,0.00008353,-0.00001031,0.00006642,-0.00002001,-0.00002 815,0.00001489,0.00058136,-0.00065807,-0.00042333,0.00000628,-0.000003 85,0.00004384,-0.00016001,-0.00023453,0.00010530,-0.00004325,-0.000015 62,-0.00002373,0.01924051,-0.03118712,-0.01069424,0.02309147,-0.106600 36,-0.00936675,-0.00304829,0.44767566,0.00381802,0.00031176,0.00390706 ,-0.00059534,0.00130574,0.00010078,0.00001042,-0.00005724,-0.00003089, -0.00001970,0.00015181,0.00042687,0.00007374,-0.00000323,-0.00013509,0 .00081306,-0.00065565,-0.00011933,-0.00001714,-0.00001531,-0.00000917, -0.00025973,-0.00010520,0.00003043,0.00000674,-0.00013057,0.00010103,- 0.00027014,0.00019701,0.00025703,0.00003775,0.00000410,-0.00007716,0.0 0001354,0.00017878,-0.00011860,-0.00002396,-0.00004247,0.00001331,0.00 052243,-0.00068851,0.00928722,0.00489969,-0.01101322,-0.07749768,0.039 25789,-0.05414105,0.52346691,-0.00072396,0.00000122,0.00029660,0.00010 239,-0.00014326,0.00001533,-0.00001790,0.00001094,-0.00001011,0.000011 24,-0.00005354,-0.00008335,-0.00002774,-0.00000969,0.00001684,-0.00004 393,-0.00008662,-0.00007466,-0.00000019,0.00000823,0.00001739,-0.00001 391,0.00002091,0.00001450,0.00006746,-0.00003189,0.00000606,0.00022464 ,-0.00012466,-0.00014976,-0.00000349,0.00002055,0.00001117,-0.00003383 ,-0.00009153,0.00001909,-0.00001593,0.00001335,-0.00000795,-0.00170017 ,-0.00133816,0.00094056,-0.01945936,0.00024977,0.01509378,-0.12761227, -0.02533553,0.03799952,0.58103123,-0.00015252,0.00128288,0.00013320,0. 00020942,-0.00025129,-0.00005320,-0.00004542,-0.00000945,0.00000487,0. 00000764,-0.00010442,-0.00012095,-0.00005150,0.00002796,0.00013424,0.0 0012622,-0.00023653,-0.00016729,-0.00001759,-0.00002022,0.00004557,-0. 00014192,0.00003726,-0.00000399,0.00011680,-0.00010836,0.00003152,0.00 012954,-0.00005485,-0.00008290,-0.00001573,0.00000458,0.00001841,-0.00 000271,-0.00010597,-0.00000080,-0.00002026,0.00000308,0.00000667,0.003 31586,-0.00522115,-0.00204278,0.00375850,0.01826019,-0.00628165,-0.016 75082,-0.08300533,0.02037156,0.10461340,0.23245688,0.00046825,0.000076 94,0.00005618,-0.00008819,0.00013104,0.00001263,0.00001201,-0.00000364 ,-0.00000229,-0.00000535,0.00002715,0.00006034,0.00001508,0.00000161,- 0.00001424,0.00004387,-0.00001383,0.00001345,-0.00000934,-0.00000805,- 0.00000967,-0.00000219,0.00000490,-0.00001633,-0.00001801,0.00002128,0 .00000365,-0.00011590,0.00006406,0.00008875,-0.00000636,-0.00000620,-0 .00001382,0.00001151,0.00004888,-0.00001414,0.00000303,-0.00001468,0.0 0000093,0.00156894,0.00078403,-0.00082318,0.00828687,-0.00095308,-0.00 801982,0.03288421,0.02278160,-0.12146582,0.04791284,-0.08676910,0.6228 5322,0.00003015,0.00037538,-0.00027567,0.00006307,-0.00009518,0.000017 34,-0.00000435,-0.00000197,0.00000433,0.00000345,0.00000816,-0.0000438 0,0.00001322,0.00001542,-0.00001456,0.00000646,-0.00002660,0.00001364, 0.00000211,0.00000281,-0.00000234,0.00000918,0.00000198,-0.00000511,0. 00000453,-0.00000294,0.00000093,-0.00001281,0.00001762,0.00004362,-0.0 0001295,-0.00000058,-0.00000301,0.00000856,0.00000274,-0.00000483,0.00 000199,0.00000572,0.00000472,0.00060624,0.00010454,-0.00084399,0.00045 850,-0.00231164,-0.00163514,-0.02782381,-0.00723699,-0.00314118,-0.260 21700,-0.04561386,-0.04508075,0.61163374,0.00013302,0.00022577,-0.0000 4679,0.00000349,-0.00001244,0.00000863,0.00000940,0.00000538,0.0000094 3,0.00000799,0.00001612,-0.00000768,0.00000995,0.00000688,-0.00002102, 0.00000409,-0.00002112,-0.00002624,-0.00000080,-0.00000164,0.00000050, 0.00001886,0.00000184,-0.00000220,0.00001377,0.00000824,0.00000130,-0. 00003892,0.00004932,0.00000586,-0.00000195,-0.00000324,0.00000267,0.00 000514,0.00000716,-0.00000258,0.00001034,-0.00000809,0.00001118,0.0006 8783,0.00044182,-0.00006003,0.00053078,-0.00334121,-0.00109979,-0.0127 2826,0.00235151,-0.00168139,-0.03011977,-0.07723230,0.01152722,0.12849 402,0.20704833,-0.00011360,0.00049289,0.00028421,0.00006219,-0.0000757 0,0.00000330,-0.00001579,-0.00000990,0.00000081,0.00000381,-0.00003207 ,-0.00005148,-0.00000411,0.00001368,0.00003430,0.00004084,-0.00014042, -0.00011299,-0.00001044,0.00000102,0.00000805,-0.00003513,0.00001593,0 .00000351,0.00007289,-0.00004028,0.00001657,0.00006223,-0.00001777,-0. 00006872,-0.00000913,0.00000932,0.00000405,-0.00000438,-0.00005106,0.0 0000353,-0.00000630,0.00000300,0.00001597,0.00096142,-0.00079039,-0.00 027876,0.00051643,0.00144130,0.00018632,0.01409845,0.00113962,0.009415 94,-0.10540948,-0.00675197,-0.15972060,0.02916675,-0.12983111,0.697329 13,0.00003285,-0.00000036,0.00010599,-0.00001938,0.00002769,-0.0000050 9,0.00000391,0.00000240,0.00000103,0.00000072,-0.00000282,0.00001022,- 0.00000312,-0.00000424,0.00000119,0.00000787,-0.00000820,-0.00002240,- 0.00000310,-0.00000327,0.00000208,0.00000279,0.00000199,0.00000025,0.0 0000980,0.00000279,0.00000205,-0.00000477,0.00000272,-0.00001794,-0.00 000230,0.00000301,-0.00000082,0.00000263,-0.00000141,-0.00000073,-0.00 000126,0.00000406,0.00000863,0.00013700,0.00010922,0.00030415,-0.00013 441,-0.00017256,0.00049375,-0.00034296,-0.00169063,-0.00485229,-0.0517 6421,-0.01363821,-0.01317616,-0.24436727,-0.07676369,0.10569673,0.6787 3389,0.00009793,-0.00004751,0.00008676,-0.00004145,0.00002624,-0.00000 062,0.00000855,0.00000116,0.00000028,0.00000079,0.00000408,0.00001360, 0.00000506,-0.00000297,-0.00000856,-0.00000179,-0.00001946,-0.00001398 ,-0.00000206,0.00000135,-0.00000168,0.00001053,0.00000119,0.00000063,0 .00000800,0.00000312,0.00000169,-0.00003071,0.00000586,-0.00001508,0.0 0000370,-0.00000057,0.00000099,0.00000396,0.00000455,0.00000078,0.0000 1059,0.00000143,0.00000690,0.00018300,0.00023442,0.00028803,-0.0006642 6,-0.00111276,0.00021979,-0.00258078,0.00577520,0.00152537,-0.02366895 ,0.00457326,-0.01737655,-0.06221123,-0.09673230,0.05814028,0.13898641, 0.20151136,-0.00002412,0.00001359,-0.00017812,0.00001962,-0.00002066,0 .00000047,0.00000185,0.00000229,0.00000376,0.00000225,0.00000754,-0.00 000588,0.00000176,0.00000586,-0.00000855,-0.00001021,0.00003010,0.0000 3215,0.00000448,0.00000047,-0.00000040,0.00000520,-0.00000150,-0.00000 246,-0.00001728,0.00000434,-0.00000364,-0.00000931,-0.00000449,0.00002 025,-0.00000480,-0.00000175,0.00000007,0.00000723,0.00000469,-0.000000 32,0.00001033,0.00000477,0.00000315,-0.00021192,-0.00004361,-0.0003347 6,0.00022155,-0.00059536,-0.00040934,-0.00421175,0.00190543,0.00097368 ,0.03081554,-0.00420669,0.06033269,0.04499091,0.04066596,-0.17979028,0 .06613145,-0.10352194,0.64490197,0.00013218,-0.00022122,0.00000563,-0. 00005691,0.00005388,0.00000530,0.00000817,0.00000128,-0.00000371,-0.00 000484,0.00001343,0.00003017,0.00000888,-0.00000698,-0.00001617,-0.000 01074,0.00002676,0.00002727,0.00000127,0.00000019,-0.00000492,0.000018 93,-0.00000412,-0.00000243,-0.00001673,0.00001580,-0.00000287,-0.00004 753,0.00000468,0.00002962,0.00000003,0.00000036,-0.00001121,0.00000514 ,0.00002549,-0.00000595,0.00000417,-0.00000424,0.00000216,0.00007122,0 .00047842,0.00027197,0.00070096,-0.00081258,-0.00032766,-0.00067598,0. 00021742,-0.00079644,-0.02152007,0.00374259,-0.03250144,0.04236531,0.0 0455155,0.02321165,-0.12855462,-0.01972728,0.00635646,0.66456585,0.000 03633,-0.00014842,-0.00004713,-0.00002041,0.00002456,-0.00000334,0.000 00264,-0.00000094,-0.00000030,-0.00000359,0.00000908,0.00001558,0.0000 0576,-0.00000183,-0.00000727,-0.00000592,0.00003522,0.00002635,0.00000 244,-0.00000034,-0.00000243,0.00000827,-0.00000368,-0.00000170,-0.0000 1913,0.00000883,-0.00000329,-0.00002734,-0.00001067,0.00002085,-0.0000 0075,0.00000038,-0.00000876,0.00000627,0.00001580,-0.00000474,0.000006 65,0.00000155,0.00000545,-0.00018530,0.00013688,0.00009852,0.00042622, 0.00007460,-0.00043824,0.00019586,-0.00067569,-0.00011996,0.00381049,- 0.00580224,0.00000813,-0.00641269,0.00234203,0.01601790,-0.00511775,-0 .08095846,0.06121700,0.15342845,0.21067527,-0.00002115,0.00010119,0.00 020145,-0.00000485,-0.00000568,0.00000119,-0.00000271,0.00000074,-0.00 000233,0.00000092,-0.00001500,-0.00000460,-0.00000675,-0.00000035,0.00 001591,0.00001530,-0.00005972,-0.00004971,-0.00000621,-0.00000095,0.00 000384,-0.00001193,0.00000794,0.00000096,0.00003150,-0.00000973,0.0000 0665,0.00003403,-0.00001939,-0.00003057,0.00000059,0.00000487,-0.00000 095,-0.00000648,-0.00001965,0.00000093,-0.00000638,-0.00000157,-0.0000 0318,0.00032119,-0.00024424,0.00023186,-0.00038623,0.00078252,0.000762 39,-0.00024044,-0.00154608,-0.00138939,-0.03240001,0.00048486,-0.04631 593,0.06642626,0.02936093,-0.03077058,-0.05337979,0.04418845,-0.315152 94,-0.00595503,-0.12355946,0.65060266,-0.00008077,0.00007910,-0.000171 31,0.00005210,-0.00002688,-0.00001070,-0.00000423,-0.00000224,0.000004 17,0.00000188,0.00000067,-0.00001683,-0.00000279,0.00000135,-0.0000016 1,-0.00000124,0.00003719,0.00001329,0.00000222,-0.00000078,0.00000175, -0.00000385,-0.00000622,0.00000141,-0.00001311,-0.00000258,-0.00000324 ,0.00001119,0.00003154,0.00001586,-0.00000554,-0.00000257,0.00000673,- 0.00000017,0.00000020,0.00000143,-0.00000044,0.00000021,-0.00000225,-0 .00039264,-0.00008526,-0.00028286,-0.00067110,0.00009055,-0.00046698,0 .00280845,0.00049603,-0.00241102,0.04114478,-0.00660571,0.06708813,-0. 06253028,-0.01783521,0.00326120,0.02075539,0.02209623,-0.07622812,-0.2 7751350,-0.04984259,-0.05002861,0.61572869,-0.00005911,0.00003840,-0.0 0012680,0.00002446,-0.00002037,0.00001156,-0.00000010,0.00000177,0.000 00309,0.00000234,0.00000050,-0.00001468,0.00000136,0.00000253,-0.00001 079,-0.00000874,0.00001739,0.00002795,0.00000089,0.00000199,-0.0000052 0,0.00000607,-0.00000175,-0.00000138,-0.00000767,0.00000039,-0.0000038 3,0.00001554,0.00000125,0.00002927,-0.00000683,0.00000165,-0.00001585, 0.00000352,-0.00000256,-0.00000556,-0.00000008,0.00000205,0.00000032,- 0.00016687,0.00013569,-0.00025021,-0.00052190,-0.00123551,0.00062714,- 0.00109940,0.00645607,0.00141563,0.00423312,0.00160957,0.02796764,-0.0 1667257,-0.01158441,-0.00058320,0.01130133,0.01530251,-0.01452120,-0.0 3562595,-0.07771470,0.00899579,0.12853273,0.20366902,-0.00001107,-0.00 006720,0.00001081,-0.00001391,0.00000016,0.00000517,0.00000328,0.00000 349,-0.00000056,-0.00000054,-0.00000047,0.00000340,-0.00000021,-0.0000 0097,0.00000044,-0.00000482,-0.00000309,0.00000545,0.00000228,-0.00000 346,0.00000292,-0.00000220,0.00000007,-0.00000139,-0.00000150,-0.00000 060,0.00000150,-0.00000063,-0.00000709,-0.00000956,0.00000839,-0.00000 475,0.00000570,-0.00000395,0.00000111,0.00000534,-0.00000020,-0.000001 90,-0.00000524,0.00011970,-0.00000921,0.00009405,-0.00026066,0.0003145 7,-0.00007996,-0.00365850,0.00134414,-0.00447178,0.02335044,0.01554658 ,-0.03031094,0.00353645,-0.00051451,-0.00094077,-0.03353486,-0.0024421 1,-0.02144184,-0.10985211,-0.00792526,-0.16633561,0.04068270,-0.122572 97,0.70423329,0.00025504,-0.00035676,0.00000244,-0.00010606,0.00008926 ,0.00000449,0.00001447,0.00000301,-0.00000336,-0.00000702,0.00003204,0 .00005590,0.00001544,-0.00001298,-0.00002876,-0.00002228,0.00005185,0. 00006089,0.00000470,0.00000707,-0.00001278,0.00003643,-0.00000974,-0.0 0000058,-0.00003261,0.00003025,-0.00000921,-0.00009006,0.00001293,0.00 002308,0.00001667,-0.00000299,-0.00000028,0.00000567,0.00004530,-0.000 00346,0.00000514,-0.00000797,-0.00000498,-0.00001939,0.00100262,0.0006 5449,0.00186894,-0.00226940,-0.00007183,0.00636505,-0.00478972,0.02662 053,-0.12640118,-0.00545984,-0.05268917,0.01863643,0.01150738,-0.03310 934,-0.01055276,-0.00688284,0.02273751,-0.05225564,-0.01436206,-0.0123 2861,-0.24607499,-0.07746250,0.10597984,0.69128234,0.00014380,0.000269 28,0.00002076,0.00003425,-0.00001823,0.00000048,-0.00000402,-0.0000044 7,-0.00000090,0.00000534,-0.00000012,-0.00001531,0.00000486,0.00000522 ,-0.00000987,0.00000788,-0.00005867,-0.00004483,-0.00001093,0.00001021 ,-0.00000834,0.00001940,0.00000641,-0.00000227,0.00003194,0.00000781,0 .00000139,0.00000069,0.00004388,0.00001855,-0.00000896,-0.00000160,-0. 00000866,0.00000232,-0.00000534,-0.00000337,-0.00000379,-0.00000214,0. 00000255,0.00061075,0.00017086,-0.00067988,0.00059198,-0.00259931,0.00 019999,-0.00200432,-0.00219965,0.01185326,-0.01718444,-0.07976107,0.03 653544,0.02068471,0.01569841,-0.00191891,-0.00682771,-0.01218414,0.016 98567,-0.02432670,0.00495395,-0.01619864,-0.06314158,-0.09653276,0.058 26966,0.14154594,0.20347785,-0.00010475,-0.00036564,-0.00013208,0.0000 0322,0.00004932,-0.00000904,-0.00000267,-0.00000442,-0.00000111,-0.000 00353,0.00000768,0.00001950,-0.00000596,-0.00000831,-0.00000074,-0.000 02010,0.00011171,0.00006294,0.00000360,0.00000460,-0.00000452,-0.00000 411,-0.00001175,0.00000788,-0.00005143,0.00000797,-0.00001497,0.000014 85,0.00000955,0.00001804,0.00000666,-0.00000491,0.00000132,-0.00000467 ,0.00001060,0.00000144,-0.00000023,-0.00000234,-0.00001249,-0.00141369 ,-0.00027667,0.00044381,-0.00183784,0.00174412,0.00029930,0.00565846,0 .00661523,-0.01595596,0.00348071,0.05307978,-0.29044986,-0.07453120,-0 .01470049,-0.02249252,0.02337172,0.01783885,-0.05092422,0.03035402,-0. 00424181,0.06205748,0.04520637,0.04089879,-0.18078978,0.06035299,-0.09 879099,0.62858203,-0.00002111,0.00003794,0.00003435,0.00000463,-0.0000 0755,0.00000068,-0.00000102,0.,-0.00000018,0.00000165,-0.00000385,-0.0 0000455,-0.00000175,0.00000146,0.00000378,0.00000272,-0.00001364,-0.00 000876,-0.00000303,0.00000405,0.00000159,-0.00000550,0.00000131,0.0000 0142,0.00000529,-0.00000527,-0.00000022,0.00000832,-0.00000239,-0.0000 0960,-0.00000015,0.00000062,0.00000311,-0.00000079,-0.00000527,0.00000 157,-0.00000099,-0.00000001,0.00000025,0.00000798,-0.00014568,-0.00004 925,0.00003434,0.00017303,0.00022068,0.00016270,0.00119642,0.00055327, 0.00178532,-0.00042926,-0.00010880,0.00195799,-0.00123647,-0.00002636, 0.00021414,0.00016627,0.00070562,-0.00111777,-0.00301562,0.00279727,-0 .01583683,-0.00287158,-0.01146885,-0.27519601,-0.03901305,-0.11566971, 0.29122173,-0.00000910,0.00000416,0.00003427,-0.00000189,-0.00000206,0 .00000035,-0.00000140,0.00000054,-0.00000050,-0.00000071,-0.00000320,0 .00000017,-0.00000262,-0.00000035,0.00000708,0.00000168,-0.00000799,-0 .00001250,0.00000451,-0.00000299,0.00000289,-0.00000842,0.00000214,0.0 0000336,0.00000222,-0.00000283,0.00000247,0.00000454,-0.00000503,-0.00 001496,0.00000080,0.00000066,0.00000807,-0.00000176,-0.00000271,0.0000 0307,-0.00000112,0.00000045,0.00000042,0.00002201,-0.00016130,0.000089 99,0.00015430,0.00078685,-0.00023170,0.00149135,-0.00282715,-0.0005363 0,0.00574852,0.00459138,0.00280372,-0.00142106,0.00574479,0.00284421,0 .00022764,-0.00094522,0.00005351,-0.00314395,0.00601335,0.00300318,-0. 01001045,0.00251310,-0.00543406,-0.03847403,-0.04683026,-0.01245556,0. 04575445,0.03708501,0.00007185,-0.00011847,-0.00003965,-0.00002317,0.0 0003219,-0.00000562,0.00000434,-0.00000021,-0.00000064,-0.00000374,0.0 0000874,0.00001750,0.00000266,-0.00000369,-0.00000617,-0.00000331,0.00 002907,0.00001002,0.00000401,-0.00000722,0.00000397,0.00000900,-0.0000 0377,-0.00000259,-0.00001290,0.00001109,0.00000188,-0.00002185,0.00000 679,0.00000837,0.00000171,-0.00000457,0.00000157,0.00000153,0.00001333 ,0.00000137,0.00000328,-0.00000085,0.00000116,0.00008250,0.00009999,0. 00015903,0.00026733,0.00004870,-0.00059682,-0.00031613,-0.00148489,0.0 0056786,-0.02828816,-0.00497498,-0.00917069,0.00034598,0.00289342,-0.0 0512260,0.00071738,0.00013082,-0.00070253,0.00251023,0.00276572,-0.000 83551,0.01644690,0.00271645,0.01187910,-0.11290206,-0.01259929,-0.1174 7917,0.12269558,0.01114161,0.12013495,0.00002324,-0.00003743,-0.000017 68,-0.00000670,0.00001015,-0.00000017,0.00000100,-0.00000016,-0.000000 23,-0.00000072,0.00000343,0.00000494,0.00000168,-0.00000111,-0.0000039 0,-0.00000223,0.00001100,0.00001028,-0.00000043,0.00000086,-0.00000143 ,0.00000434,-0.00000125,-0.00000060,-0.00000560,0.00000344,-0.00000181 ,-0.00000819,0.00000288,0.00000893,0.00000136,-0.00000089,-0.00000219, 0.00000124,0.00000502,-0.00000135,0.00000055,0.00000035,-0.00000035,-0 .00004118,0.00009501,0.00002887,0.00016597,-0.00024134,-0.00006087,0.0 0049521,-0.00007641,0.00106861,-0.00291280,-0.00335310,0.00178817,-0.0 0118463,-0.00012671,0.00016893,-0.00409741,-0.00267963,-0.00228155,0.0 0157968,0.00611452,-0.02831900,-0.06168985,0.00038296,-0.03109307,0.00 644457,-0.00523156,0.02523576,0.00075709,0.00151654,-0.00023736,0.0599 6167,0.00001780,-0.00003306,-0.00001209,-0.00000749,0.00000816,-0.0000 0072,0.00000131,-0.00000003,-0.00000047,-0.00000084,0.00000355,0.00000 504,0.00000092,-0.00000146,-0.00000216,-0.00000174,0.00000769,0.000004 22,0.00000173,-0.00000026,-0.00000058,0.00000217,-0.00000207,0.0000002 5,-0.00000447,0.00000288,-0.00000035,-0.00000757,0.00000253,-0.0000006 3,0.00000168,0.00000009,0.00000215,-0.00000048,0.00000434,0.00000098,0 .00000111,-0.00000181,-0.00000186,-0.00002005,0.00004257,0.00003418,0. 00010717,-0.00014598,-0.00003891,0.00051019,0.00042056,0.00042666,-0.0 0371976,0.00587636,0.00228852,-0.00010807,-0.00086851,-0.00026703,-0.0 0256305,0.00612888,0.00083255,-0.00080097,0.00460660,-0.00521423,0.000 39399,-0.05111800,0.05805323,0.00179207,0.00152892,0.01090415,0.001265 48,-0.00361816,-0.00127508,0.00185997,0.04157879,-0.00004565,0.0000951 8,0.00003064,0.00001485,-0.00002237,-0.00000005,-0.00000191,0.00000074 ,0.00000129,0.00000221,-0.00000734,-0.00001150,-0.00000348,0.00000267, 0.00000740,0.00000488,-0.00002240,-0.00001902,-0.00000069,-0.00000029, 0.00000293,-0.00000791,0.00000285,0.00000094,0.00001205,-0.00000734,0. 00000266,0.00001555,-0.00000741,-0.00001772,-0.00000139,0.00000257,0.0 0000448,-0.00000110,-0.00001122,0.00000173,-0.00000054,0.00000209,0.00 000151,0.00008114,-0.00016167,-0.00006217,-0.00025118,0.00031413,0.000 15221,-0.00065163,-0.00019034,-0.00048224,0.00248775,0.00220813,0.0009 5781,0.00021240,-0.00028401,0.00052810,-0.00305988,0.00053254,0.001151 64,0.00052985,0.00324925,-0.00936492,-0.03103178,0.05798330,-0.3192883 6,-0.00338805,0.00276279,-0.01199677,0.00030028,-0.00108231,0.00070063 ,0.03388750,-0.06445430,0.33812477,0.00002534,-0.00005884,-0.00001376, -0.00000979,0.00001376,-0.00000061,0.00000153,-0.00000051,-0.00000028, -0.00000142,0.00000418,0.00000710,0.00000183,-0.00000165,-0.00000383,- 0.00000229,0.00001288,0.00000820,0.00000067,-0.00000101,-0.00000084,0. 00000420,-0.00000171,-0.00000039,-0.00000669,0.00000432,-0.00000069,-0 .00000954,0.00000390,0.00000542,0.00000011,-0.00000194,-0.00000084,0.0 0000048,0.00000640,-0.00000004,0.00000094,-0.00000158,0.00000063,-0.00 003760,0.00007073,0.00004814,0.00009064,-0.00011905,-0.00008970,-0.000 00759,0.00033258,0.00012765,-0.00010185,0.00042233,-0.00080490,0.00182 000,-0.00123147,-0.00153150,0.00663766,0.00166587,-0.00341031,-0.22426 291,-0.08000855,0.11104442,-0.01658076,-0.00971091,0.01660664,-0.00289 240,-0.00193411,-0.00399728,-0.00072965,-0.00046277,0.00083375,0.00086 550,0.00135399,0.00015161,0.23495040,0.00000655,-0.00001371,-0.0000037 7,-0.00000125,0.00000408,0.00000027,-0.00000006,-0.00000021,-0.0000009 9,-0.00000070,0.00000103,0.00000204,-0.00000035,-0.00000100,0.00000012 ,-0.00000112,0.00000396,0.00000116,0.00000088,-0.00000039,0.00000009,0 .00000006,-0.00000080,0.00000030,-0.00000193,0.00000139,0.00000004,-0. 00000132,0.00000211,0.00000090,0.00000230,-0.00000060,0.00000110,-0.00 000112,0.00000138,0.00000067,-0.00000013,-0.00000113,-0.00000284,-0.00 002478,0.00000702,0.00001371,0.00012968,0.00007424,-0.00004788,0.00052 294,-0.00084187,-0.00035026,0.00029683,-0.00076784,-0.00015545,-0.0011 5515,0.00648275,0.00249283,-0.00512913,0.00154177,0.00252614,-0.079898 51,-0.07347529,0.05516051,-0.00303525,0.00199564,0.00289523,-0.0020802 6,0.00644425,0.00047485,-0.00007820,-0.00003343,0.00019177,0.00118023, -0.00337303,-0.00104281,0.08853364,0.06552111,-0.00001370,0.00003478,0 .00001362,0.00000437,-0.00000748,0.00000005,-0.00000041,0.00000097,0.0 0000020,0.00000114,-0.00000284,-0.00000360,-0.00000154,0.00000089,0.00 000249,0.00000160,-0.00000907,-0.00000633,-0.00000057,0.00000018,0.000 00103,-0.00000263,0.00000117,0.00000007,0.00000483,-0.00000252,0.00000 078,0.00000561,-0.00000284,-0.00000457,0.00000043,0.00000080,0.0000007 5,-0.00000024,-0.00000410,0.00000034,-0.00000044,0.00000141,-0.0000003 1,0.00003988,-0.00004459,-0.00001314,-0.00005471,0.00009121,0.00005530 ,0.00015700,-0.00028353,0.00001645,-0.00074200,-0.00023840,-0.00073857 ,-0.00228281,0.00220023,-0.00459400,0.02544673,0.01079588,-0.01125230, 0.11105526,0.05514691,-0.13539294,-0.01230030,-0.00543771,0.01156869,- 0.00324908,0.00080308,-0.00025497,-0.00056695,-0.00025659,0.00037344,0 .00092147,-0.00080945,0.00060527,-0.11961391,-0.06130410,0.13916486,0. 00004797,-0.00009877,-0.00003648,-0.00001962,0.00002225,-0.00000146,0. 00000383,0.00000020,0.00000027,-0.00000156,0.00000787,0.00001276,0.000 00343,-0.00000274,-0.00000797,-0.00000592,0.00002487,0.00001651,0.0000 0218,-0.00000090,-0.00000164,0.00000897,-0.00000299,-0.00000078,-0.000 01261,0.00000831,-0.00000219,-0.00002290,0.00000772,0.00000962,0.00000 130,-0.00000190,-0.00000004,0.00000204,0.00001191,-0.00000041,0.000003 92,-0.00000214,0.00000002,-0.00007839,0.00018684,0.00006529,0.00022306 ,-0.00042508,-0.00016505,-0.00029437,0.00035745,-0.00079759,-0.0010517 2,-0.00313146,0.00325615,-0.01736332,-0.00273201,-0.01281280,-0.271652 48,-0.03976818,-0.11125641,0.00132691,-0.00075242,0.00045117,0.0021197 9,-0.00127960,-0.00063261,0.00019913,0.00020353,0.00066614,-0.00011205 ,0.00028686,-0.00002119,-0.00008823,-0.00009136,0.00009620,0.00037996, 0.00125735,-0.00003569,0.28640632,0.00001052,-0.00002808,-0.00001607,- 0.00000264,0.00000553,0.00000004,0.00000058,0.00000009,-0.00000131,-0. 00000110,0.00000202,0.00000346,0.00000016,-0.00000190,-0.00000149,-0.0 0000194,0.00000908,0.00000696,0.00000075,0.00000004,-0.00000088,0.0000 0206,-0.00000137,0.00000013,-0.00000454,0.00000326,-0.00000109,-0.0000 0172,0.00000218,0.00000576,0.00000222,-0.00000090,-0.00000074,-0.00000 107,0.00000369,0.00000003,-0.00000083,-0.00000073,-0.00000273,-0.00004 374,0.00003489,0.00001553,0.00004822,-0.00007669,0.00002258,-0.0002514 7,0.00017067,-0.00031673,-0.00312624,0.00570020,0.00271933,-0.00975540 ,0.00205457,-0.00547004,-0.03968342,-0.04543444,-0.01239051,0.00607042 ,0.00468873,0.00292250,-0.00134849,0.00624145,0.00271640,0.00009643,-0 .00108004,0.00025808,0.00027299,-0.00101206,-0.00028668,0.00027465,0.0 0015931,0.00019004,0.00109280,-0.00346269,-0.00124583,0.04496098,0.035 41066,-0.00000453,0.00000228,0.00000171,0.00000226,-0.00000184,0.00000 067,-0.00000038,-0.00000069,-0.00000072,-0.00000045,-0.00000035,-0.000 00105,-0.00000014,0.00000018,0.00000093,0.00000065,-0.00000144,-0.0000 0106,0.00000022,-0.00000014,0.00000016,-0.00000120,-0.00000009,0.00000 019,0.00000021,-0.00000076,0.00000024,0.00000199,-0.00000006,-0.000001 24,0.00000018,-0.00000069,0.00000038,-0.00000076,-0.00000049,0.0000005 1,-0.00000077,-0.00000024,0.00000016,-0.00000195,-0.00003764,-0.000004 34,-0.00001048,0.00012915,-0.00001507,0.00052063,0.00003195,0.00042522 ,0.00241152,0.00259223,-0.00076274,0.01610440,0.00256637,0.01137041,-0 .11130989,-0.01259317,-0.11536020,-0.02848256,-0.00501767,-0.00896980, 0.00020263,0.00297492,-0.00491083,0.00062957,0.00013313,-0.00078925,-0 .00000516,-0.00029289,0.00006349,-0.00137146,-0.00024756,-0.00057488,0 .00074154,-0.00103647,0.00109552,0.12056685,0.01188942,0.11782393,-0.0 0004231,0.00007332,0.00002620,0.00000554,-0.00002018,0.00000091,0.0000 0015,0.00000530,0.00000166,0.00000369,-0.00000690,-0.00000889,-0.00000 457,0.00000295,0.00000438,-0.00000012,-0.00002174,-0.00001578,-0.00000 065,0.00000013,0.00000263,-0.00000512,0.00000255,0.00000026,0.00001209 ,-0.00000652,0.00000170,0.00001225,-0.00000339,-0.00001061,-0.00000016 ,0.00000045,0.00000244,-0.00000007,-0.00000903,0.00000125,0.00000002,0 .00000273,0.00000166,0.00009900,-0.00009697,0.00003486,-0.00046524,0.0 0006791,0.00007446,0.00023077,0.00169414,-0.00148914,0.00061343,0.0057 6988,-0.02660730,-0.06176498,0.00072142,-0.03205124,0.00686728,-0.0052 2386,0.02533036,-0.00305809,-0.00336165,0.00183374,-0.00101691,-0.0000 9813,0.00027853,-0.00447154,-0.00254084,-0.00218010,0.00013229,0.00024 872,-0.00139789,0.00007283,0.00030919,0.00006433,0.00014740,-0.0002943 8,0.00122115,0.00072813,0.00141722,-0.00022789,0.06184697,-0.00003571, 0.00000186,-0.00000137,0.00001835,-0.00000534,0.00000488,-0.00000470,- 0.00000376,-0.00000505,-0.00000274,-0.00000320,-0.00000427,-0.00000341 ,0.00000077,0.00000576,0.00000060,-0.00000076,-0.00000040,-0.00000061, -0.00000037,0.00000119,-0.00000701,0.00000055,-0.00000012,-0.00000021, -0.00000266,0.00000109,0.00001770,-0.00000689,-0.00000139,-0.00000095, 0.00000045,0.00000014,-0.00000335,-0.00000421,0.00000020,-0.00000406,- 0.00000209,-0.00000243,-0.00006237,-0.00013131,-0.00010632,0.00022066, 0.00063439,0.00013117,0.00144868,-0.00288505,-0.00211440,-0.00134567,0 .00394846,-0.00369687,0.00074859,-0.05190196,0.06002985,0.00193052,0.0 0155530,0.01105991,-0.00354511,0.00572684,0.00220572,-0.00021337,-0.00 095714,-0.00023841,-0.00227836,0.00560626,0.00040591,-0.00012067,0.000 37568,-0.00018227,0.00031916,-0.00094623,-0.00019204,0.00007748,-0.000 01027,0.00055975,0.00129464,-0.00343260,-0.00123959,0.00182237,0.04254 721,0.00000387,-0.00003803,-0.00000091,-0.00001168,0.00000522,-0.00000 620,0.00000972,0.00000222,0.00000193,0.00000210,0.00000003,0.00000650, -0.00000187,-0.00000111,-0.00000094,-0.00000274,0.00000771,0.00000317, 0.00000110,-0.00000096,0.00000113,0.00000234,-0.00000094,-0.00000035,- 0.00000339,0.00000253,-0.00000062,-0.00000796,-0.00000066,0.00000009,0 .00000208,-0.00000150,0.00000242,0.00000126,0.00000267,0.00000138,0.00 000414,0.00000065,-0.00000104,-0.00003646,0.00004525,0.00005230,0.0000 5671,-0.00010874,0.00019888,0.00228971,0.00008870,0.00023489,-0.000050 69,0.00361620,-0.01089461,-0.03246020,0.05977816,-0.31413021,-0.003524 04,0.00268946,-0.01219635,0.00271767,0.00234472,0.00095253,0.00005506, -0.00031239,0.00047219,-0.00308124,0.00051386,0.00101278,0.00015474,0. 00021232,-0.00058886,0.00006128,-0.00020764,-0.00017508,-0.00025597,0. 00016297,-0.00067648,0.00039030,-0.00106993,0.00067848,0.03442107,-0.0 6686473,0.33395702,0.00009804,-0.00007192,-0.00115273,0.00001125,-0.00 007372,-0.00009082,0.00002459,0.00000496,0.00001597,-0.00001193,0.0000 2044,0.00002039,0.00000228,-0.00002098,-0.00000742,-0.00001035,0.00018 980,0.00008896,-0.00001360,-0.00003154,0.00000944,0.00004740,-0.000028 82,-0.00003595,-0.00006807,0.00005523,-0.00001459,-0.00018793,0.000130 62,0.00011111,-0.00000235,-0.00000933,-0.00000970,0.00004703,0.0000929 7,-0.00001308,0.00003775,0.00000337,0.00000761,-0.00211023,0.00286616, 0.00155058,0.01040307,0.01331540,0.00515820,-0.10142121,-0.01747998,-0 .02562633,-0.02033703,-0.02623829,-0.01429638,-0.00085286,-0.00284325, 0.00454636,-0.00210029,0.00109593,0.00087014,-0.00099194,-0.00028561,- 0.00067508,0.00075806,0.00087543,0.00001308,-0.00007302,0.00065999,-0. 00150679,-0.00060085,-0.00022623,0.00060669,0.00000149,-0.00020558,0.0 0017060,-0.00001913,-0.00020326,0.00008480,-0.00060156,0.00000770,0.00 027806,0.00061404,-0.00060646,-0.00021953,0.48631789,-0.00053749,0.000 22931,0.00135710,-0.00000166,0.00003069,0.00016735,-0.00001637,0.00000 845,-0.00001715,0.00003000,-0.00002121,-0.00006601,0.00000936,0.000034 45,-0.00003155,0.00006182,-0.00034675,-0.00019589,-0.00000443,0.000034 14,-0.00000319,-0.00003066,0.00000832,0.00002953,0.00013507,-0.0000585 8,0.00002136,0.00030242,-0.00023554,-0.00017432,-0.00000783,0.00002206 ,0.00001154,-0.00005695,-0.00015681,0.00002469,-0.00003515,0.00001265, 0.00000427,0.00384150,-0.00224228,-0.00295910,-0.01011229,-0.03072282, -0.01531439,-0.02828297,-0.13785467,-0.02452993,-0.01730841,-0.0180568 2,-0.00573159,0.00078870,-0.00190920,0.00219061,-0.00064312,0.00074062 ,-0.00017424,-0.00036997,-0.00023776,0.00012993,-0.00024954,0.00041235 ,-0.00030461,0.00060072,0.00146525,-0.00097789,0.00033173,0.00008638,0 .00002258,0.00005648,-0.00011913,0.00005313,-0.00002499,-0.00007066,0. 00002207,-0.00029513,0.00004661,0.00014141,0.00002921,-0.00002917,-0.0 0045530,-0.06211842,0.55907535,-0.00055705,0.00073651,0.00053140,0.000 13019,-0.00018352,0.00004008,-0.00001905,0.00000368,0.00000714,0.00001 266,-0.00008632,-0.00010228,-0.00004858,0.00003756,0.00009941,0.000031 76,-0.00024685,-0.00016559,-0.00002939,-0.00004194,0.00006326,-0.00007 024,0.00004846,-0.00004732,0.00014317,-0.00004549,0.00004591,0.0002233 1,-0.00011513,-0.00013050,-0.00001476,0.00001691,0.00002361,-0.0000274 0,-0.00011248,0.00001371,-0.00000931,0.00001800,0.00000570,0.00086855, -0.00210291,-0.00010087,-0.00393433,-0.00462587,-0.00835378,-0.0298040 0,-0.01699334,-0.08296675,0.00292275,0.00601931,0.01010693,0.00011501, 0.00028645,-0.00004418,0.00044234,0.00003564,-0.00013097,0.00028038,0. 00007349,0.00041816,-0.00042191,-0.00008087,0.00093153,-0.00039895,0.0 0047917,0.00001406,-0.00144553,-0.00056080,0.00051327,-0.00009710,-0.0 0017152,0.00007689,0.00003159,-0.00007773,0.00003213,-0.00004065,-0.00 004663,-0.00002019,0.00045429,-0.00002757,0.00007275,0.24767325,0.0157 6327,0.31921792,-0.00034034,0.00037043,0.00049447,0.00007703,-0.000093 15,0.00003116,-0.00001933,0.00000262,-0.00000067,0.00001302,-0.0000499 4,-0.00006972,-0.00002002,0.00002079,0.00003945,0.00002995,-0.00017563 ,-0.00011641,-0.00000849,0.00000286,0.00001685,-0.00005106,0.00002074, 0.00000517,0.00008867,-0.00005385,0.00001961,0.00015990,-0.00009111,-0 .00010567,-0.00000838,0.00001274,0.00001250,-0.00002044,-0.00009178,0. 00000982,-0.00001811,0.00001166,0.00000395,0.00110857,-0.00203892,-0.0 0060671,-0.00422006,-0.00030084,0.00023735,0.01033193,-0.01063297,0.00 502866,0.00020073,-0.00286715,-0.00174645,-0.00020521,-0.00033889,0.00 054701,-0.00026648,0.00023174,0.00008498,-0.00029471,-0.00010938,0.000 05622,0.00007929,0.00011192,-0.00001552,-0.00040397,-0.00008945,0.0001 4351,0.00011197,0.00005155,-0.00015054,-0.00003494,-0.00004460,0.00007 470,-0.00003206,-0.00002255,0.00001411,-0.00010258,-0.00005069,0.00002 289,0.00004295,-0.00003554,-0.00010711,-0.11069330,0.04544657,-0.02494 427,0.56383902,0.00012964,-0.00038441,-0.00009817,-0.00007293,0.000105 04,-0.00000053,0.00001813,0.00000295,-0.00000425,-0.00000782,0.0000410 9,0.00005040,0.00001744,-0.00001463,-0.00005373,-0.00001667,0.00009941 ,0.00006765,0.00000792,-0.00001512,0.00000308,0.00005638,-0.00001578,- 0.00001590,-0.00004268,0.00004787,0.00000096,-0.00005352,0.00000673,0. 00003639,0.00000560,-0.00000993,-0.00000201,-0.00000260,0.00003966,0.0 0000131,0.00000978,-0.00000822,-0.00000356,0.00053544,0.00054070,-0.00 010470,-0.00177449,-0.00354860,-0.00028047,0.00677575,-0.02943773,-0.0 0466771,0.00010290,0.00049855,0.00118714,0.00020285,0.00029750,-0.0003 5721,0.00034874,-0.00011528,-0.00020934,0.00042454,0.00009027,0.000076 68,-0.00025654,-0.00010457,0.00019365,0.00032423,0.00014617,-0.0005850 0,-0.00027828,-0.00026771,0.00043677,0.00003194,0.00004344,-0.00009014 ,0.00006240,0.00004337,-0.00000909,0.00011591,0.00003466,-0.00001876,- 0.00007443,0.00005853,0.00006271,0.03050580,-0.16794438,-0.00686992,0. 04461483,0.49500196,-0.00027279,0.00013113,0.00043526,0.00003705,-0.00 004262,0.00003717,-0.00001185,0.00000060,-0.00000265,0.00000911,-0.000 02620,-0.00004105,-0.00000788,0.00001480,0.00001568,0.00002657,-0.0001 0899,-0.00007536,-0.00000513,0.00000396,0.00000781,-0.00002372,0.00000 735,0.00000399,0.00006009,-0.00003300,0.00000973,0.00012449,-0.0000875 9,-0.00008223,-0.00000370,0.00000875,0.00000734,-0.00002017,-0.0000691 0,0.00001007,-0.00001252,0.00000806,0.00000193,0.00126190,-0.00144342, -0.00066845,-0.00370091,-0.00296615,-0.00042526,0.00902871,-0.01251412 ,-0.00076271,0.00065709,0.00072678,-0.00024799,-0.00008089,-0.00020666 ,0.00013059,0.00002352,0.00003689,-0.00007229,-0.00001482,-0.00003038, 0.00009412,-0.00009148,-0.00004231,-0.00000536,-0.00001696,0.00013873, 0.00001608,-0.00000373,0.00003628,-0.00002112,-0.00001049,-0.00000992, 0.00002615,-0.00001452,-0.00001314,0.00000623,-0.00003216,0.00000422,0 .00000250,-0.00000959,-0.00001494,-0.00001804,-0.02224217,-0.00475756, -0.07080607,0.01795973,0.05364610,0.49976301,0.00003133,-0.00006499,-0 .00003992,-0.00001127,0.00001209,-0.00000144,0.00000394,0.00000173,0.0 0000056,0.00000022,0.00000623,0.00000826,0.00000243,-0.00000301,-0.000 00933,-0.00000475,0.00002103,0.00001315,0.00000099,-0.00000092,-0.0000 0013,0.00001165,-0.00000579,-0.00000161,-0.00000872,0.00000784,-0.0000 0166,-0.00001294,0.00000327,0.00000973,0.00000169,-0.00000107,-0.00000 080,0.00000065,0.00000875,-0.00000055,0.00000216,-0.00000090,-0.000000 66,0.00003543,0.00018431,-0.00002011,-0.00019129,-0.00021297,0.0000909 5,-0.00017672,-0.00120589,-0.00014290,-0.00011334,0.00021739,0.0002518 0,0.00013044,0.00002280,-0.00005428,0.00001841,-0.00002612,0.00000990, 0.00002274,0.00002250,-0.00000963,0.00001549,-0.00003368,0.00000100,0. 00002764,0.00002176,-0.00011752,-0.00005085,-0.00001747,0.00005491,0.0 0000393,0.00000472,-0.00000677,0.00000424,0.00000291,-0.00000092,0.000 01017,0.00000393,-0.00000310,-0.00001121,-0.00000814,0.00000415,-0.003 36362,0.00901530,-0.01947913,-0.08212107,0.00624492,0.01493824,0.43561 258,-0.00002558,0.00010055,0.00002365,0.00001370,-0.00001710,-0.000001 51,-0.00000348,-0.00000015,0.00000149,0.00000269,-0.00000857,-0.000009 35,-0.00000364,0.00000087,0.00000910,0.00000501,-0.00001817,-0.0000129 6,-0.00000230,0.00000118,0.00000159,-0.00000943,0.00000180,0.00000206, 0.00000807,-0.00000902,0.00000055,0.00000989,-0.00000193,-0.00000753,- 0.00000036,0.00000222,0.00000134,0.00000014,-0.00000687,-0.00000030,-0 .00000187,0.00000136,0.00000073,-0.00019461,-0.00020991,0.00007423,0.0 0030243,0.00066025,-0.00000851,0.00033948,-0.00021250,0.00219526,-0.00 000021,-0.00006280,-0.00016327,-0.00008899,0.00002103,0.00002795,-0.00 006020,-0.00000002,0.00000750,-0.00003934,-0.00000529,-0.00001965,0.00 003340,0.00000663,-0.00000569,-0.00002880,0.00003165,0.00013452,0.0000 5959,0.00002968,-0.00007284,-0.00000208,-0.00000907,0.00000685,-0.0000 0474,-0.00000540,-0.00000164,-0.00001086,-0.00000332,0.00000454,0.0000 0387,-0.00002286,-0.00001491,0.00845691,-0.01973147,0.02855766,0.00440 478,-0.09084952,0.02773724,-0.21710904,0.43679627,-0.00009627,0.000074 83,0.00006413,0.00001730,-0.00002987,0.00000632,-0.00000503,-0.0000011 9,-0.00000065,0.00000221,-0.00000874,-0.00001818,0.00000025,0.00000359 ,0.00000640,-0.00000254,-0.00003115,-0.00001818,-0.00000107,0.00000312 ,-0.00000006,-0.00000770,0.00000660,0.00000232,0.00001601,-0.00001035, 0.00000279,0.00003247,-0.00002235,-0.00002215,-0.00000151,0.00000383,0 .00000077,-0.00000424,-0.00001874,0.00000275,-0.00000373,0.00000247,0. 00000123,0.00035100,-0.00026211,-0.00031536,-0.00078369,-0.00008186,0. 00097137,0.00114276,0.00028998,0.00075627,0.00007372,-0.00015061,-0.00 046028,0.00006263,-0.00006921,0.00018136,-0.00002153,0.00001043,-0.000 01027,-0.00004864,-0.00001898,0.00005391,-0.00004494,-0.00000930,-0.00 001661,-0.00003302,0.00001996,-0.00012506,0.00004491,0.00003287,-0.000 05600,-0.00001003,-0.00000629,0.00002476,-0.00001487,-0.00000834,0.000 00851,-0.00003431,-0.00001019,0.00000484,0.00001937,0.00002033,0.00000 103,-0.00459441,0.00824717,0.00218606,0.00997130,0.03462450,-0.1699716 4,-0.11611885,-0.07731381,0.57462716,-0.00007643,0.00016740,0.00004715 ,0.00003114,-0.00003659,-0.00000518,-0.00000567,-0.00000055,0.00000132 ,0.00000055,-0.00001982,-0.00001567,-0.00001251,0.00000614,0.00002560, 0.00001640,-0.00003180,-0.00002426,-0.00000339,-0.00000370,0.00000596, -0.00002793,0.00000926,-0.00000004,0.00001520,-0.00001760,0.00000380,0 .00002472,-0.00000560,-0.00001466,-0.00000348,0.00000264,0.00000344,0. 00000043,-0.00001579,0.00000044,-0.00000253,0.00000148,0.00000137,-0.0 0030875,-0.00050799,0.00008992,0.00119571,0.00107376,-0.00088727,-0.00 027341,0.00034568,-0.00027448,0.00023660,0.00003151,0.00006682,-0.0000 2255,0.00002322,0.00003041,-0.00000374,-0.00001617,-0.00001091,-0.0000 1189,-0.00000391,0.00001065,0.00000545,0.00000237,0.00002161,-0.000094 61,-0.00004081,0.00002367,0.00000356,-0.00000079,-0.00000662,-0.000009 42,-0.00000013,0.00000951,-0.00000417,-0.00000094,0.00000224,-0.000007 98,-0.00000330,0.00000253,0.00000812,0.00000049,-0.00000837,-0.0007610 9,0.00127540,0.00060595,0.00478317,-0.00389804,0.00380790,-0.17393870, 0.05566010,0.11428404,0.43484596,-0.00004365,0.00007218,0.00001615,0.0 0001644,-0.00002275,-0.00000316,0.00000084,0.00000170,0.00000062,0.000 00010,-0.00000778,-0.00000914,-0.00000635,0.00000228,0.00000595,0.0000 0562,-0.00001755,-0.00001027,-0.00000075,-0.00000238,0.00000216,-0.000 00685,0.00000223,-0.00000251,0.00000883,-0.00000587,0.00000241,0.00001 445,-0.00000690,-0.00000637,-0.00000198,0.00000172,0.00000135,0.000000 60,-0.00000896,0.,-0.00000006,0.00000219,0.00000083,-0.00006222,-0.000 20239,-0.00002464,-0.00013239,-0.00002336,0.00017729,-0.00029673,-0.00 081682,0.00054461,0.00019026,-0.00003709,0.00011767,0.00002816,-0.0000 2050,-0.00000169,-0.00000353,-0.00000207,0.00000351,-0.00002597,0.0000 0368,0.00000942,0.00001954,0.00000150,0.00001151,-0.00007238,-0.000034 98,0.00000106,0.00000099,0.00000834,-0.00000984,-0.00000831,-0.0000051 3,0.00001210,-0.00000551,-0.00000378,0.00000300,-0.00001078,-0.0000031 3,0.00000151,0.00000849,-0.00000038,-0.00000384,-0.00007780,0.00036794 ,-0.00056360,-0.00980885,0.00908587,0.00845956,0.07722831,-0.12188525, -0.04674718,-0.26374192,0.48820678,0.00002817,-0.00004365,-0.00003061, -0.00000678,0.00001348,-0.00000029,0.00000365,0.00000207,0.00000066,-0 .00000071,0.00000553,0.00000741,0.00000009,-0.00000165,-0.00000780,-0. 00000270,0.00001438,0.00001103,0.00000064,-0.00000153,0.,0.00000737,-0 .00000003,-0.00000237,-0.00000672,0.00000657,-0.00000141,-0.00001178,0 .00000691,0.00000898,0.00000042,-0.00000098,0.00000050,0.00000133,0.00 000736,-0.00000069,0.00000159,-0.00000175,-0.00000077,-0.00011087,0.00 010205,0.00005649,0.00025514,-0.00022400,-0.00010266,-0.00006501,-0.00 034186,-0.00011518,-0.00008650,0.00014006,-0.00000752,-0.00004778,0.00 003050,-0.00007921,0.00001639,0.00000309,-0.00000321,0.00002672,0.0000 0906,-0.00001460,0.00000657,0.00000055,0.00000307,0.00004418,0.0000308 6,0.00005917,-0.00001682,-0.00002359,0.00003141,0.00000862,0.00000206, -0.00001346,0.00000762,0.00000299,-0.00000289,0.00001519,0.00000189,-0 .00000168,-0.00000515,-0.00000248,0.00001033,0.00121405,-0.00179571,-0 .00050255,0.01958094,-0.00539279,-0.02184297,0.07427681,-0.00567386,-0 .21127838,-0.10381337,-0.12626220,0.59569224,0.00002145,-0.00007048,-0 .00002545,-0.00001057,0.00001183,0.00000314,0.00000376,0.00000201,-0.0 0000057,0.00000028,0.00000682,0.00000524,0.00000227,-0.00000434,-0.000 01151,-0.00000900,0.00001372,0.00000976,0.00000114,0.00000100,-0.00000 148,0.00001378,-0.00000268,-0.00000127,-0.00000492,0.00000851,-0.00000 200,-0.00000889,0.00000250,0.00000601,0.00000109,-0.00000155,-0.000000 04,-0.00000037,0.00000606,0.00000008,0.00000136,-0.00000027,-0.0000008 8,0.00016483,0.00019274,-0.00009764,-0.00064366,-0.00028107,0.00044105 ,-0.00019680,-0.00025114,0.00004533,0.00005490,-0.00006200,0.00008369, 0.00000753,0.00000088,-0.00000888,0.00000544,0.00000826,0.00000102,0.0 0000465,-0.00000505,0.00000203,-0.00000651,0.00001016,0.00001163,-0.00 001445,-0.00001131,-0.00000855,-0.00000299,-0.00000558,0.00000617,-0.0 0000076,-0.00000140,-0.00000012,0.00000118,-0.00000062,-0.00000059,0.0 0000213,0.00000067,-0.00000145,0.00000154,-0.00000256,0.00000164,0.000 51435,0.00019246,-0.00120661,0.00088073,0.00518387,0.00221100,0.020070 58,-0.02141546,0.01654876,-0.09928119,0.01715227,0.03758110,0.44574107 ,-0.00001386,0.00004538,0.00001888,0.00000432,-0.00000427,-0.00000265, -0.00000154,-0.00000023,0.00000003,0.00000070,-0.00000684,-0.00000258, -0.00000428,0.00000074,0.00000872,0.00000754,-0.00000372,-0.00000849,- 0.00000110,-0.00000123,0.00000237,-0.00000978,0.00000047,0.00000136,0. 00000271,-0.00000632,0.00000110,0.00000419,-0.00000058,-0.00000441,-0. 00000002,0.00000006,0.00000080,0.00000013,-0.00000365,-0.00000005,-0.0 0000056,0.00000098,0.00000024,-0.00013250,-0.00014683,0.00008082,0.000 54105,0.00019444,-0.00044912,0.00016725,0.00023252,-0.00003219,-0.0000 5228,0.00007557,-0.00005954,-0.00002333,-0.00000073,0.00000066,0.00000 056,0.00000378,-0.00000245,0.00000452,-0.00000725,-0.00000112,-0.00000 385,-0.00000215,-0.00000521,0.00001254,0.00002256,0.00000899,0.0000036 1,0.00000028,-0.00000223,0.00000235,0.00000006,-0.00000216,0.00000064, 0.00000109,-0.00000025,0.00000186,0.00000085,-0.00000119,-0.00000116,- 0.00000093,0.00000114,-0.00030926,-0.00018625,0.00076659,0.00557662,0. 00219584,0.00101822,-0.03837027,0.03991647,0.00988364,0.03885568,-0.14 044884,0.06940528,-0.24723231,0.44685684,-0.00005460,0.00008821,0.0000 3243,0.00001343,-0.00002441,-0.00000178,-0.00000199,0.00000158,0.00000 085,0.00000225,-0.00001041,-0.00001088,-0.00000600,0.00000285,0.000010 82,0.00000557,-0.00001893,-0.00001596,-0.00000164,0.00000063,0.0000018 7,-0.00001029,0.00000173,0.00000216,0.00001029,-0.00000913,0.00000184, 0.00001623,-0.00000634,-0.00001250,-0.00000099,0.00000170,0.00000131,- 0.00000093,-0.00001031,0.00000099,-0.00000104,0.00000229,0.00000064,-0 .00006940,-0.00026111,0.00000195,0.00005312,0.00048423,-0.00003871,-0. 00026454,-0.00010954,-0.00012437,0.00023868,-0.00005035,0.00013242,-0. 00000952,-0.00000574,0.00001661,-0.00000542,0.00000029,0.00000131,-0.0 0001881,-0.00001336,0.00001277,0.00000053,0.00001425,0.00003038,-0.000 10184,-0.00004385,0.00001916,0.00001267,0.00000216,-0.00001170,-0.0000 0919,-0.00000624,0.00001217,-0.00000421,-0.00000330,0.00000282,-0.0000 0985,-0.00000307,0.00000042,0.00001628,0.00000169,-0.00000194,-0.00030 184,0.00005342,0.00058053,0.00405558,-0.00060938,0.00025883,0.04631305 ,-0.02050449,-0.04618421,-0.00379341,0.11252783,-0.27537516,-0.1530263 6,-0.09141277,0.62835901,0.00002648,-0.00003730,-0.00001418,-0.0000064 9,0.00001182,-0.00000089,0.00000281,0.00000123,-0.00000001,-0.00000059 ,0.00000346,0.00000646,-0.00000028,-0.00000135,-0.00000433,-0.00000207 ,0.00000870,0.00000789,0.00000113,-0.00000040,-0.00000062,0.00000358,- 0.00000127,-0.00000110,-0.00000521,0.00000352,-0.00000067,-0.00000797, 0.00000357,0.00000623,0.00000030,-0.00000087,-0.00000028,0.00000064,0. 00000463,-0.00000065,0.00000106,-0.00000073,-0.00000013,0.00000456,0.0 0012466,0.00002011,0.00011631,-0.00026697,-0.00007914,0.00018357,0.000 13142,0.00008876,-0.00016116,0.00005463,-0.00008951,-0.00000361,0.0000 0656,-0.00001412,0.00000297,-0.00000219,-0.00000187,0.00001380,0.00000 836,-0.00000958,-0.00000198,-0.00000989,-0.00001871,0.00006559,0.00002 955,-0.00000679,-0.00000762,0.00000044,0.00000537,0.00000569,0.0000044 4,-0.00000707,0.00000207,0.00000180,-0.00000126,0.00000630,0.00000172, -0.00000028,-0.00000902,0.00000120,0.00000250,0.00009268,-0.00022547,- 0.00000883,-0.00105330,-0.00011498,0.00192221,-0.04107447,0.02890512,0 .01187396,0.02336419,0.01279188,-0.05476434,-0.17621346,0.11258151,0.0 1088942,0.40961610,-0.00003165,0.00004844,0.00002184,0.00000973,-0.000 01410,0.00000111,-0.00000193,-0.00000008,0.00000042,0.00000080,-0.0000 0436,-0.00000733,-0.00000154,0.00000269,0.00000472,0.00000113,-0.00001 405,-0.00000878,-0.00000094,0.00000077,0.00000074,-0.00000488,0.000002 34,0.00000059,0.00000684,-0.00000442,0.00000100,0.00001117,-0.00000461 ,-0.00000669,-0.00000099,0.00000116,0.00000081,-0.00000072,-0.00000667 ,0.00000046,-0.00000116,0.00000100,0.00000044,0.00001509,-0.00014247,- 0.00002392,-0.00014743,0.00025776,0.00011966,0.00000465,-0.00001222,-0 .00000704,0.00013771,-0.00003761,0.00003794,0.00000614,-0.00001189,0.0 0002563,-0.00000895,-0.00000470,0.00000114,-0.00001773,-0.00000409,0.0 0000730,0.00000237,0.00000700,0.00001124,-0.00005467,-0.00003282,0.000 00781,0.00001107,0.00000860,-0.00001516,-0.00000679,-0.00000326,0.0000 0943,-0.00000478,-0.00000259,0.00000229,-0.00000951,-0.00000238,0.0000 0204,0.00000887,0.00000165,-0.00000475,0.00000388,0.00005341,0.0004326 3,-0.00023580,-0.00043229,-0.00136290,0.02909863,-0.02933696,-0.014243 15,-0.00312124,-0.01847997,0.05733091,0.13319144,-0.21763542,0.0226578 6,-0.22738070,0.45156961,0.00003361,-0.00006166,-0.00003624,-0.0000094 6,0.00001372,-0.00000042,0.00000387,0.00000190,0.00000017,-0.00000045, 0.00000631,0.00000785,0.00000127,-0.00000250,-0.00000834,-0.00000651,0 .00001577,0.00001217,0.00000146,-0.00000075,-0.00000075,0.00000972,-0. 00000187,-0.00000197,-0.00000720,0.00000770,-0.00000172,-0.00001317,0. 00000619,0.00000927,0.00000075,-0.00000152,-0.00000016,0.00000101,0.00 000786,-0.00000064,0.00000169,-0.00000090,-0.00000046,0.00003390,0.000 19536,0.00000405,-0.00011096,-0.00021791,0.00008975,-0.00030772,-0.000 22527,-0.00004030,-0.00002493,-0.00001501,0.00006453,-0.00000639,0.000 01804,-0.00003625,0.00000824,-0.00000379,0.00000020,0.00001648,0.00000 830,-0.00000842,0.00000168,0.00000118,0.00000533,0.00001740,0.00000192 ,0.00000822,-0.00001134,-0.00001220,0.00001835,0.00000287,0.00000262,- 0.00000639,0.00000392,0.00000149,-0.00000183,0.00000907,0.00000272,-0. 00000124,-0.00000499,-0.00000344,0.00000257,-0.00016644,0.00035837,-0. 00060848,0.00024866,-0.00118219,-0.00200140,0.01372078,-0.01474730,-0. 00386121,-0.02505956,0.02590681,0.00894863,-0.03020107,0.06574012,-0.1 3126699,-0.11745114,-0.14904672,0.66032251,0.00001144,-0.00002094,-0.0 0001511,-0.00000616,0.00000315,0.00000051,0.00000168,0.00000048,-0.000 00020,-0.00000022,0.00000232,0.00000240,0.00000154,-0.00000074,-0.0000 0318,-0.00000100,0.00000518,0.00000481,0.00000010,-0.00000036,-0.00000 035,0.00000310,-0.00000061,-0.00000076,-0.00000244,0.00000238,-0.00000 075,-0.00000541,0.00000172,0.00000260,0.00000042,-0.00000043,-0.000000 25,0.00000022,0.00000315,-0.00000018,0.00000125,-0.00000051,-0.0000001 6,0.00000756,0.00006792,0.00000975,-0.00006175,-0.00005121,0.00003197, -0.00030137,-0.00021339,-0.00020001,0.00003626,-0.00000978,0.00007361, 0.00001144,0.00000629,-0.00002680,0.00001038,0.00000087,0.00000522,0.0 0000538,-0.00000083,-0.00000232,0.00000201,0.00000460,0.00000853,-0.00 000726,-0.00001022,-0.00000809,-0.00000897,-0.00001157,0.00001648,0.00 000065,0.00000026,-0.00000144,0.00000241,0.00000165,-0.00000034,0.0000 0428,0.00000186,-0.00000204,-0.00000002,0.00000051,0.00000406,-0.00044 965,0.00135255,-0.00163419,0.00014457,0.00464639,0.00197163,0.02331911 ,-0.00366525,-0.02573574,-0.01302000,-0.00510560,0.02270392,-0.0281380 2,0.03897480,-0.00139876,-0.17902370,0.05615678,0.12224272,0.44564326, -0.00002553,0.00004082,0.00001790,0.00000699,-0.00000966,0.00000005,-0 .00000185,-0.00000009,0.00000001,0.00000080,-0.00000464,-0.00000520,-0 .00000211,0.00000131,0.00000520,0.00000383,-0.00000963,-0.00000727,-0. 00000104,-0.00000002,0.00000091,-0.00000567,0.00000167,0.00000076,0.00 000499,-0.00000493,0.00000049,0.00000770,-0.00000317,-0.00000578,-0.00 000055,0.00000093,0.00000073,-0.00000060,-0.00000503,0.00000038,-0.000 00073,0.00000061,0.00000019,-0.00002290,-0.00012845,-0.00000574,0.0000 4664,0.00019665,-0.00002381,0.00001545,0.00011871,0.00000065,0.0000625 2,-0.00004865,-0.00000514,-0.00000253,-0.00001228,0.00002431,-0.000008 12,0.00000574,0.00000366,-0.00001573,-0.00000772,0.00000730,0.00000149 ,0.00000311,0.00000198,-0.00003137,-0.00000906,0.00000691,0.00001299,0 .00000641,-0.00001388,-0.00000307,-0.00000390,0.00000540,-0.00000222,- 0.00000094,0.00000062,-0.00000585,-0.00000192,0.00000018,0.00000598,0. 00000011,-0.00000382,0.00057085,-0.00015222,0.00132997,0.00503489,0.00 007297,-0.00099146,0.01237948,-0.01865303,0.02562412,-0.00478801,-0.00 338407,0.00342361,0.02311498,-0.00618195,-0.01894367,0.07742921,-0.120 55365,-0.04868822,-0.26628978,0.48103377,0.00003285,-0.00004770,-0.000 01661,-0.00000998,0.00001504,-0.00000039,0.00000237,0.00000057,-0.0000 0048,-0.00000075,0.00000425,0.00000754,0.00000117,-0.00000176,-0.00000 499,-0.00000047,0.00001127,0.00000911,0.00000111,-0.00000022,-0.000000 88,0.00000382,-0.00000180,-0.00000024,-0.00000658,0.00000390,-0.000000 95,-0.00001054,0.00000452,0.00000702,0.00000073,-0.00000139,-0.0000006 3,0.00000060,0.00000610,-0.00000057,0.00000146,-0.00000120,-0.00000044 ,-0.00000050,0.00014295,0.00001651,0.00014962,-0.00031613,-0.00012465, 0.00018788,0.00020096,0.00011973,-0.00020234,0.00004188,-0.00010053,-0 .00000225,0.00000893,-0.00001657,0.00001051,0.00000161,-0.00000285,0.0 0001480,0.00000511,-0.00000748,-0.00000509,-0.00001181,-0.00002085,0.0 0007812,0.00004009,-0.00001748,-0.00000746,-0.00000311,0.00000841,0.00 000734,0.00000433,-0.00000856,0.00000345,0.00000314,-0.00000134,0.0000 0819,0.00000208,-0.00000184,-0.00001108,0.00000353,0.00000685,0.000309 64,-0.00051586,-0.00003728,0.00051365,0.00103844,0.00607269,-0.0567862 6,0.05834001,0.00811602,0.02199578,0.00412474,-0.05803300,0.02905443,- 0.05021910,0.04756976,0.08088538,-0.00564804,-0.21772666,-0.10759403,- 0.12668152,0.59577673,-0.00004119,0.00004781,0.00002813,0.00000968,-0. 00001735,0.00000198,-0.00000163,0.00000101,0.00000040,0.00000174,-0.00 000456,-0.00000888,-0.00000186,0.00000291,0.00000365,-0.00000209,-0.00 001763,-0.00001253,0.00000003,0.00000217,0.00000076,-0.00000331,0.0000 0267,0.00000164,0.00000899,-0.00000466,0.00000151,0.00001358,-0.000005 70,-0.00000992,-0.00000099,0.00000133,0.00000082,-0.00000114,-0.000008 29,0.00000087,-0.00000110,0.00000229,0.00000048,0.00010664,-0.00014010 ,-0.00006907,-0.00050047,0.00027931,0.00036548,0.00029458,0.00004804,0 .00002561,0.00018711,0.00000618,0.00000755,-0.00000694,-0.00001755,0.0 0001176,-0.00001717,-0.00000671,0.00000609,-0.00002764,-0.00000267,0.0 0000670,0.00000713,0.00001105,0.00001369,-0.00007143,-0.00002435,0.000 03428,0.00002327,0.00001769,-0.00003121,-0.00000782,-0.00000909,0.0000 1272,-0.00000768,-0.00000607,0.00000387,-0.00001239,-0.00000404,0.0000 0183,0.00001670,0.00000632,0.00000341,0.00176852,-0.00191770,0.0025127 4,0.00321876,0.00237506,-0.00607973,-0.17129619,0.11991227,-0.02653164 ,-0.02734689,0.02310432,0.02753412,-0.01147277,0.01352977,-0.01589843, 0.02049413,-0.02057717,0.01522853,-0.09882977,0.01684548,0.03946790,0. 44001871,0.00002302,-0.00002666,-0.00000229,-0.00000471,0.00001072,0.0 0000028,0.00000115,-0.00000032,-0.00000044,-0.00000040,0.00000262,0.00 000439,0.00000085,-0.00000100,-0.00000321,-0.00000201,0.00000463,0.000 00341,0.00000120,0.00000051,-0.00000042,0.00000251,-0.00000049,0.00000 001,-0.00000307,0.00000246,-0.00000004,-0.00000511,0.00000182,0.000004 17,0.,-0.00000082,-0.00000027,0.00000040,0.00000299,-0.00000052,0.0000 0010,-0.00000022,0.00000011,0.00001564,0.00009157,0.00000962,0.0001006 4,-0.00021082,-0.00007659,0.00045274,0.00050024,0.00030177,-0.00017646 ,0.00004721,-0.00010984,-0.00000354,0.00000405,0.00001377,0.00000188,- 0.00000983,-0.00000762,0.00001478,0.00000560,-0.00000754,-0.00001276,- 0.00000682,-0.00002058,0.00006739,0.00002594,-0.00002236,-0.00000158,0 .00000557,-0.00000456,0.00000458,0.00000564,-0.00000453,-0.00000014,0. 00000149,-0.00000053,0.00000413,0.00000332,0.00000083,-0.00001104,0.00 000267,0.00000676,0.00096534,-0.00002394,0.00182779,0.00777771,-0.0101 4265,0.01123720,0.09747611,-0.20122833,0.05890084,0.03841125,-0.005081 36,-0.04914660,0.01429972,-0.03566715,0.02800591,-0.03666858,0.0399396 5,0.01313673,0.03855484,-0.14197616,0.07349436,-0.23419976,0.43259131, 0.00003243,-0.00004213,-0.00005023,-0.00000693,0.00001064,-0.00000274, 0.00000198,-0.00000059,0.00000012,-0.00000172,0.00000506,0.00000686,0. 00000128,-0.00000225,-0.00000369,-0.00000346,0.00001980,0.00001025,0.0 0000034,-0.00000234,0.00000095,0.00000608,-0.00000227,-0.00000261,-0.0 0000797,0.00000657,-0.00000078,-0.00001523,0.00000958,0.00000981,0.000 00059,-0.00000179,-0.00000057,0.00000173,0.00000877,-0.00000072,0.0000 0210,-0.00000143,-0.00000053,-0.00012684,0.00014150,0.00012385,0.00035 911,-0.00003769,-0.00023447,-0.00090908,-0.00070283,-0.00073035,0.0000 8932,0.00010590,0.00027128,0.00001577,0.00003832,-0.00009375,0.0000295 2,-0.00001662,-0.00000217,0.00003829,0.00001495,-0.00001368,0.00000847 ,0.00000503,0.00003335,-0.00002136,-0.00002667,-0.00000620,-0.00003975 ,-0.00003782,0.00005986,0.00000185,0.00000434,-0.00001063,0.00000842,0 .00000349,-0.00000266,0.00001696,0.00000600,-0.00000211,-0.00000452,-0 .00000208,0.00000890,-0.00247506,0.00323453,-0.00669677,-0.01790726,0. 02427128,-0.00885034,0.01348756,0.01649515,-0.12576446,-0.00028258,-0. 01959646,0.04559881,-0.01656156,0.02794318,-0.02731946,0.04529012,-0.0 1851537,-0.04668277,-0.00238007,0.11749924,-0.28333041,-0.15367195,-0. 10449902,0.64183719,0.00000796,-0.00001570,-0.00000290,-0.00000268,0.0 0000270,0.00000070,0.00000014,-0.00000043,-0.00000039,-0.00000042,0.00 000209,0.00000135,0.00000164,-0.00000030,-0.00000218,-0.00000148,0.000 00248,0.00000262,0.00000029,0.00000033,-0.00000099,0.00000238,-0.00000 038,-0.00000007,-0.00000151,0.00000182,-0.00000030,-0.00000193,0.00000 041,0.00000155,0.00000025,-0.00000007,-0.00000066,-0.00000008,0.000001 68,-0.00000004,0.00000009,-0.00000040,-0.00000002,0.00002877,0.0000483 5,-0.00001605,-0.00008935,-0.00008146,0.00005659,0.00005103,-0.0000162 6,0.00005368,-0.00002105,-0.00000261,-0.00001076,0.00000421,-0.0000047 0,0.00000037,0.00000076,0.00000214,-0.00000037,0.00000351,0.00000152,- 0.00000103,-0.00000111,-0.00000352,-0.00000346,0.00001060,0.00000647,- 0.00000567,-0.00000246,-0.00000068,0.00000192,0.00000082,0.00000163,-0 .00000151,0.00000043,0.00000062,-0.00000028,0.00000051,0.00000008,0.00 000011,-0.00000199,-0.00000059,-0.00000047,0.00011443,-0.00009914,-0.0 0007679,-0.00088248,-0.00221679,-0.00005141,-0.00898523,0.00528255,0.0 1486679,0.00139704,0.00564143,-0.00064025,-0.00026823,-0.00027809,-0.0 0074656,0.00436772,0.00253332,0.00116038,0.00324489,0.00076785,-0.0007 8840,-0.16362693,0.06455502,0.12689521,0.16721111,0.00000008,0.0000046 9,0.,0.00000138,-0.00000024,-0.00000026,-0.00000054,-0.00000056,-0.000 00012,-0.00000022,-0.00000036,-0.00000018,-0.00000026,-0.00000021,0.00 000118,0.00000093,0.00000018,-0.00000085,-0.00000016,-0.00000024,0.000 00027,-0.00000108,0.00000008,-0.00000005,0.00000005,-0.00000037,0.0000 0013,0.00000050,0.00000050,0.00000002,-0.00000005,-0.00000005,0.000000 28,0.00000005,-0.00000006,-0.00000008,-0.00000052,-0.00000017,-0.00000 010,-0.00003405,-0.00001947,0.00001948,0.00010443,0.00003333,-0.000077 13,0.00001352,-0.00000749,-0.00002352,0.00000127,0.00001670,0.00000796 ,-0.00000425,0.00000206,-0.00000277,-0.00000405,0.00000343,0.00000042, 0.00000085,0.00000029,-0.00000028,0.00000119,-0.00000115,0.00000171,-0 .00000167,0.00000285,0.00000569,-0.00000074,-0.00000182,0.00000090,0.0 0000021,-0.00000032,-0.00000134,0.00000090,-0.00000019,-0.00000072,0.0 0000051,-0.00000189,-0.00000009,0.00000064,-0.00000394,-0.00000354,-0. 00051196,0.00003022,0.00000130,-0.00063769,-0.00047993,-0.00184102,0.0 1515843,-0.00310846,-0.01717969,0.00538334,-0.00063806,0.00305173,-0.0 0026682,-0.00090488,0.00051497,0.00290225,0.00226627,0.00421388,-0.009 96086,0.00828509,0.01069189,0.06490314,-0.07656930,-0.05260131,-0.0741 2762,0.07281940,-0.00001034,0.00001447,0.00000920,0.00000324,-0.000003 78,0.00000039,-0.00000071,-0.00000005,-0.00000005,0.00000037,-0.000001 59,-0.00000211,-0.00000076,0.00000034,0.00000149,0.00000087,-0.0000043 9,-0.00000323,-0.00000024,0.00000032,0.00000020,-0.00000184,0.00000055 ,0.00000048,0.00000215,-0.00000174,0.00000019,0.00000417,-0.00000188,- 0.00000246,-0.00000024,0.00000027,0.00000039,-0.00000032,-0.00000234,0 .00000016,-0.00000066,0.00000034,0.00000005,0.00000989,-0.00004981,-0. 00001415,-0.00004728,0.00005594,0.00003168,0.00010796,0.00004549,0.000 04935,0.00001437,-0.00000781,-0.00001680,0.00000149,-0.00000527,0.0000 1694,-0.00000554,0.00000228,0.00000023,-0.00000647,-0.00000282,0.00000 438,-0.00000082,-0.00000124,-0.00000201,-0.00000765,-0.00000168,-0.000 00067,0.00000500,0.00000576,-0.00000868,-0.00000149,-0.00000079,0.0000 0236,-0.00000159,-0.00000076,0.00000057,-0.00000392,-0.00000195,0.0000 0047,0.00000244,-0.00000156,-0.00000379,0.00027126,-0.00047076,0.00022 523,-0.00148073,0.00036469,-0.00031509,-0.00384722,0.00192517,0.007788 19,0.00021716,0.00254993,0.00138314,-0.00061556,0.00032713,-0.00029234 ,0.00046305,0.00488634,-0.00277795,0.01942981,-0.01044648,-0.01566773, 0.12629201,-0.05212258,-0.18649745,-0.13944691,0.05491800,0.19574401,0 .00000588,-0.00000892,-0.00000382,-0.00000168,0.00000193,0.,-0.0000000 8,-0.00000046,-0.00000017,-0.00000043,0.00000124,0.00000098,0.00000109 ,-0.00000027,-0.00000093,-0.00000046,0.00000224,0.00000181,0.00000012, -0.00000010,-0.00000054,0.00000110,-0.00000042,-0.00000006,-0.00000125 ,0.00000108,-0.00000009,-0.00000190,0.00000092,0.00000124,0.00000024,- 0.00000012,-0.00000052,0.,0.00000131,0.00000003,0.00000017,-0.00000022 ,-0.00000006,-0.00000035,0.00002791,0.00000059,0.00000256,-0.00003595, -0.00000183,-0.00005859,-0.00003261,-0.00000781,-0.00000813,-0.0000071 1,0.00000534,-0.00000086,0.00000312,-0.00000228,0.00000124,0.00000042, -0.00000066,0.00000178,0.00000049,-0.00000084,-0.00000003,0.00000104,- 0.00000042,0.00000390,0.00000064,0.00000041,-0.00000221,-0.00000174,0. 00000274,0.00000058,0.00000046,-0.00000138,0.00000086,0.00000029,-0.00 000048,0.00000110,-0.00000009,-0.00000006,-0.00000157,-0.00000108,-0.0 0000073,-0.00010780,-0.00001500,-0.00011477,0.00015804,-0.00009564,0.0 0013240,0.00452610,0.00226333,0.00192334,-0.00040781,-0.00069915,0.000 29113,0.00155819,0.00319092,0.00490879,-0.00839458,0.01531103,-0.00566 775,-0.15816376,0.14027732,-0.02737309,0.00395060,-0.00111570,0.001153 29,-0.00150340,-0.00211852,-0.00142534,0.16058235,-0.00001197,0.000019 46,0.00001073,0.00000410,-0.00000437,0.00000017,-0.00000113,-0.0000000 8,0.00000003,0.00000041,-0.00000217,-0.00000258,-0.00000105,0.00000062 ,0.00000242,0.00000134,-0.00000488,-0.00000381,-0.00000041,0.00000025, 0.00000036,-0.00000260,0.00000073,0.00000052,0.00000257,-0.00000225,0. 00000035,0.00000449,-0.00000182,-0.00000276,-0.00000033,0.00000040,0.0 0000030,-0.00000029,-0.00000274,0.00000025,-0.00000077,0.00000040,0.00 000010,-0.00000049,-0.00006267,-0.00000961,-0.00000780,0.00007721,0.00 000448,0.00005731,0.00004581,0.00002874,0.00002112,-0.00001693,-0.0000 1703,-0.00000054,-0.00000595,0.00001593,-0.00000293,0.00000130,-0.0000 0032,-0.00000805,-0.00000293,0.00000435,-0.00000065,0.00000154,-0.0000 0063,-0.00001144,-0.00000432,0.00000129,0.00000504,0.00000520,-0.00000 802,-0.00000158,-0.00000134,0.00000283,-0.00000168,-0.00000098,0.00000 084,-0.00000409,-0.00000172,0.00000059,0.00000304,0.00000040,-0.000001 56,0.00015745,-0.00024865,0.00033398,0.00045917,-0.00002839,-0.0004588 1,0.00216149,0.00323735,0.00399841,-0.00073833,-0.00008517,-0.00009973 ,0.00346922,0.00367492,-0.00043337,0.00503398,-0.00336061,0.00312355,0 .14009562,-0.20607898,0.04441380,0.00920504,-0.00671008,0.00111952,-0. 00233533,-0.00124498,-0.00111099,-0.15512704,0.21292429,0.00001038,-0. 00001458,-0.00000921,-0.00000256,0.00000390,-0.00000043,0.00000046,-0. 00000016,-0.00000005,-0.00000041,0.00000160,0.00000214,0.00000071,-0.0 0000062,-0.00000150,-0.00000061,0.00000458,0.00000307,0.00000025,-0.00 000028,-0.00000026,0.00000175,-0.00000068,-0.00000037,-0.00000222,0.00 000172,-0.00000027,-0.00000372,0.00000188,0.00000256,0.00000018,-0.000 00038,-0.00000032,0.00000033,0.00000229,-0.00000015,0.00000035,-0.0000 0034,-0.00000008,-0.00001238,0.00004531,0.00001344,0.00004833,-0.00005 216,-0.00003861,-0.00011613,-0.00007708,-0.00005224,-0.00001492,0.0000 0846,0.00002133,0.00000014,0.00000586,-0.00001192,0.00000419,-0.000000 57,-0.00000066,0.00000700,0.00000181,-0.00000296,0.00000027,0.00000025 ,0.00000110,0.00000773,0.00000120,-0.00000127,-0.00000617,-0.00000529, 0.00000872,0.00000125,0.00000134,-0.00000274,0.00000171,0.00000101,-0. 00000073,0.00000327,0.00000103,-0.00000037,-0.00000261,-0.00000073,0.0 0000073,-0.00035056,0.00032771,-0.00063398,-0.00068873,0.00059595,0.00 061160,0.00237167,0.00342502,-0.00380427,0.00027253,-0.00018770,-0.001 05083,0.00432048,0.00018807,-0.00202472,0.01445293,-0.01771483,0.00861 770,-0.02733250,0.04422045,-0.06719570,-0.01882236,0.02199964,-0.00130 414,-0.00095944,-0.00158433,0.00067361,0.02784419,-0.04973318,0.065342 40,0.00000621,-0.00001198,-0.00000383,-0.00000169,0.00000271,0.0000003 8,-0.00000005,-0.00000034,-0.00000016,-0.00000024,0.00000160,0.0000011 1,0.00000117,-0.00000054,-0.00000160,-0.00000090,0.00000222,0.00000183 ,0.00000020,0.00000018,-0.00000047,0.00000165,-0.00000049,-0.00000003, -0.00000122,0.00000128,-0.00000018,-0.00000171,0.00000062,0.00000130,0 .00000015,-0.00000017,-0.00000032,0.,0.00000129,-0.00000003,-0.0000000 3,-0.00000029,-0.00000010,0.00001717,0.00003491,-0.00000668,-0.0000548 3,-0.00005458,0.00003859,0.00000832,-0.00002082,0.00000300,-0.00001203 ,-0.00000100,-0.00000435,0.00000156,0.00000157,-0.00000158,0.00000049, 0.00000025,0.00000031,0.00000170,0.00000082,-0.00000142,0.00000019,-0. 00000044,-0.00000143,0.00000555,0.00000184,-0.00000152,-0.00000133,-0. 00000079,0.00000145,0.00000065,0.00000045,-0.00000108,0.00000046,0.000 00025,-0.00000028,0.00000065,0.00000005,0.00000003,-0.00000096,-0.0000 0059,-0.00000010,0.00001018,-0.00006736,-0.00004283,-0.00033031,-0.000 40096,-0.00031142,-0.00108572,0.00011204,0.00009941,0.00115714,0.00596 725,0.00110334,0.00437342,0.00842759,-0.01871250,-0.04908742,0.0084515 1,0.00965694,0.00351676,-0.01006811,0.01866536,0.00081201,0.00441550,0 .00393762,0.00005395,-0.00040281,0.00098836,-0.00115563,-0.00204345,-0 .00163156,0.04289920,-0.00001041,0.00002055,0.00000996,0.00000388,-0.0 0000398,-0.00000047,-0.00000152,-0.00000062,0.00000012,0.00000021,-0.0 0000217,-0.00000232,-0.00000062,0.00000083,0.00000309,0.00000206,-0.00 000443,-0.00000385,-0.00000051,0.00000003,0.00000026,-0.00000320,0.000 00061,0.00000053,0.00000214,-0.00000248,0.00000055,0.00000392,-0.00000 151,-0.00000270,-0.00000027,0.00000044,0.00000003,-0.00000014,-0.00000 243,0.00000016,-0.00000074,0.00000028,0.00000018,-0.00002096,-0.000062 98,0.00000736,0.00006644,0.00008797,-0.00004881,0.00004812,0.00004255, -0.00001689,0.00001523,0.,-0.00000643,0.00000017,-0.00000467,0.0000089 0,-0.00000235,0.00000006,0.00000010,-0.00000433,-0.00000153,0.00000191 ,0.00000107,-0.00000070,-0.00000020,-0.00000934,-0.00000212,0.00000102 ,0.00000267,0.00000292,-0.00000415,-0.00000102,-0.00000066,0.00000170, -0.00000102,-0.00000036,0.00000046,-0.00000242,-0.00000059,0.00000048, 0.00000173,0.00000057,-0.00000089,-0.00003594,-0.00006012,0.00014998,- 0.00040889,-0.00026096,-0.00031977,0.00021732,-0.00081695,-0.00060247, 0.00623993,0.00005608,0.00126112,-0.00177391,-0.00636053,0.02222245,0. 00845365,-0.10440003,0.11455249,0.00019056,0.00800308,-0.00997990,0.00 409425,0.00287288,-0.00027378,0.00013054,0.00028747,-0.00044723,-0.002 32448,-0.00119045,-0.00057882,-0.01229564,0.10306192,0.00001160,-0.000 01897,-0.00000869,-0.00000349,0.00000431,0.00000017,0.00000057,-0.0000 0031,-0.00000019,-0.00000050,0.00000236,0.00000222,0.00000146,-0.00000 073,-0.00000231,-0.00000129,0.00000431,0.00000342,0.00000037,-0.000000 07,-0.00000057,0.00000243,-0.00000074,-0.00000024,-0.00000236,0.000002 19,-0.00000031,-0.00000380,0.00000165,0.00000254,0.00000033,-0.0000003 5,-0.00000045,0.00000013,0.00000252,-0.00000013,0.00000040,-0.00000048 ,-0.00000015,0.00000720,0.00005825,0.00000247,-0.00001672,-0.00007651, 0.00001222,-0.00004324,-0.00003599,-0.00001219,-0.00001850,0.00000303, 0.00000651,0.00000038,0.00000565,-0.00000888,0.00000141,-0.00000027,0. 00000016,0.00000456,0.00000256,-0.00000273,0.00000083,-0.00000108,-0.0 0000069,0.00000930,0.00000452,-0.00000048,-0.00000361,-0.00000360,0.00 000510,0.00000130,0.00000086,-0.00000247,0.00000143,0.00000048,-0.0000 0084,0.00000263,0.00000035,-0.00000032,-0.00000238,-0.00000169,-0.0000 0022,-0.00011557,0.00007482,-0.00019131,-0.00019512,-0.00023656,-0.000 02712,0.00007361,-0.00066271,0.00025889,0.00060205,0.00198065,0.002276 67,0.00130239,0.00105164,-0.00150811,0.00970733,0.11461904,-0.27770874 ,-0.00151216,0.01098392,-0.01519446,0.00448046,-0.00085618,-0.00039491 ,-0.00004832,0.00059730,-0.00083662,-0.00106704,-0.00116306,0.00050113 ,-0.01210987,-0.12560140,0.29278158,-0.00000944,0.00001752,0.00001133, 0.00000246,-0.00000470,-0.00000010,-0.00000263,-0.00000189,-0.00000002 ,-0.00000007,-0.00000099,-0.00000278,0.00000208,0.00000132,0.00000296, 0.00000198,-0.00000354,-0.00000379,-0.00000062,0.00000019,-0.00000028, -0.00000250,0.00000058,0.00000093,0.00000181,-0.00000210,0.00000049,0. 00000357,-0.00000187,-0.00000297,-0.00000004,0.00000069,-0.00000047,-0 .00000018,-0.00000212,0.00000025,-0.00000091,0.00000010,0.00000025,-0. 00001744,-0.00005729,-0.00000327,0.00004070,0.00006259,-0.00001581,0.0 0005405,0.00002831,0.00001124,0.00001290,-0.00000074,-0.00000855,0.000 00081,-0.00000715,0.00001106,-0.00000162,-0.00000015,-0.00000156,-0.00 000333,-0.00000182,0.00000315,-0.00000155,-0.00000023,-0.00000019,-0.0 0000602,-0.00000262,-0.00000178,0.00000269,0.00000261,-0.00000409,-0.0 0000099,-0.00000044,0.00000161,-0.00000097,-0.00000013,0.00000043,-0.0 0000238,-0.00000021,0.00000055,0.00000069,0.00000180,-0.00000065,0.000 04310,-0.00005409,0.00010981,0.00004038,0.00028206,-0.00019716,0.00425 024,0.00253555,0.00101381,0.00344634,0.00057180,-0.00094091,-0.1615510 2,0.06605621,0.12775114,-0.00837616,0.00505776,0.01485898,0.00194904,0 .00586662,-0.00033768,-0.00031574,-0.00035159,-0.00064296,-0.00055796, -0.00054128,-0.00017333,-0.00048667,0.00026059,0.00074946,-0.00130082, -0.00230034,-0.00130775,0.16447692,0.00000036,-0.00000043,0.00000303,- 0.00000103,-0.00000078,0.00000040,-0.00000101,-0.00000125,-0.00000023, -0.00000038,0.00000091,-0.00000065,0.00000237,0.00000032,0.00000041,0. 00000029,-0.00000078,-0.00000016,-0.00000007,0.00000036,-0.00000076,0. 00000018,0.00000010,0.00000055,-0.00000022,0.00000001,0.00000012,0.000 00042,-0.00000072,-0.00000063,0.00000024,0.00000030,-0.00000074,-0.000 00018,0.00000007,0.00000011,-0.00000023,-0.00000019,0.00000002,0.00000 762,-0.00000061,-0.00000985,-0.00002879,-0.00000008,0.00002221,0.00004 213,0.00001391,0.00001416,-0.00000445,-0.00000105,-0.00000703,0.000001 32,-0.00000194,0.00000453,0.00000010,-0.00000043,-0.00000141,-0.000000 63,-0.00000018,0.00000126,-0.00000193,-0.00000008,-0.00000154,0.000003 45,-0.00000079,-0.00000276,0.00000057,0.00000089,-0.00000122,0.,0.0000 0012,0.,-0.00000009,0.00000010,-0.00000005,-0.00000050,-0.00000014,0.0 0000016,-0.00000072,0.00000060,-0.00000036,0.00005438,-0.00000870,-0.0 0005491,-0.00043562,0.00045816,0.00030822,0.00266547,0.00217914,0.0043 8444,-0.00950505,0.00813332,0.01050400,0.06618230,-0.07859165,-0.05599 901,0.01522336,-0.00317043,-0.01808964,0.00555009,-0.00018226,0.003174 36,-0.00023494,-0.00097465,0.00046254,-0.00051980,-0.00041229,-0.00035 481,0.00081684,-0.00024890,-0.00085103,-0.00256860,-0.00093106,-0.0008 5489,-0.07511555,0.07493587,0.00001600,-0.00002354,-0.00001420,-0.0000 0269,0.00000755,-0.00000026,0.00000058,0.00000008,-0.00000004,-0.00000 022,0.00000229,0.00000345,0.00000045,-0.00000144,-0.00000215,-0.000001 56,0.00000793,0.00000383,0.00000030,-0.00000051,0.00000006,0.00000301, -0.00000089,-0.00000058,-0.00000304,0.00000279,-0.00000076,-0.00000547 ,0.00000328,0.00000409,0.00000026,-0.00000083,0.00000016,0.00000047,0. 00000338,-0.00000028,0.00000019,-0.00000063,-0.00000033,-0.00001168,0. 00006748,0.00001651,0.00005450,-0.00007323,-0.00003736,-0.00011230,-0. 00006550,-0.00002686,-0.00002370,0.00001016,0.00001440,-0.00000358,0.0 0000893,-0.00001580,0.00000381,-0.00000033,-0.00000027,0.00000847,0.00 000297,-0.00000371,-0.00000026,0.00000022,0.00000089,0.00001334,0.0000 0481,0.00000028,-0.00000566,-0.00000689,0.00000913,0.00000201,0.000001 34,-0.00000386,0.00000230,0.00000082,-0.00000112,0.00000435,0.00000071 ,-0.00000065,-0.00000277,-0.00000237,0.00000064,-0.00023096,0.00012497 ,-0.00014946,0.00105363,-0.00093398,-0.00011204,0.00048431,0.00456000, -0.00300849,0.01885290,-0.01006208,-0.01557063,0.12778123,-0.05616346, -0.19082216,-0.00510425,0.00303478,0.00826133,0.00027453,0.00258104,0. 00174657,-0.00076811,0.00045362,-0.00027249,-0.00016086,-0.00034440,-0 .00013773,-0.00026619,0.00022011,0.00022636,-0.00076399,-0.00141953,0. 00021379,-0.13997590,0.05877676,0.19929184,0.00005704,-0.00009107,-0.0 0003824,-0.00001795,0.00002483,0.00000078,0.00000199,-0.00000198,-0.00 000028,-0.00000154,0.00001295,0.00001077,0.00000886,-0.00000229,-0.000 01222,-0.00000836,0.00002118,0.00001638,0.00000184,0.00000163,-0.00000 301,0.00001478,-0.00000438,-0.00000032,-0.00001007,0.00001106,-0.00000 224,-0.00001856,0.00000698,0.00001086,0.00000179,-0.00000157,-0.000002 48,0.00000060,0.00001133,-0.00000102,0.00000133,-0.00000158,-0.0000008 4,0.00004292,0.00028842,0.00008482,-0.00010417,-0.00086699,0.00014888, -0.00029340,-0.00051299,0.00037002,-0.00020633,-0.00000196,-0.00005062 ,0.00000973,0.00001963,-0.00003298,0.00000980,0.00000226,0.00000350,0. 00001961,0.00000941,-0.00001460,-0.00000127,0.00000136,-0.00001956,0.0 0009278,0.00002686,-0.00002006,-0.00001810,-0.00001163,0.00002196,0.00 000939,0.00000489,-0.00001290,0.00000612,0.00000290,-0.00000343,0.0000 1195,0.00000324,-0.00000159,-0.00001694,-0.00000459,0.00000230,0.00023 185,-0.00024568,-0.00109342,-0.00213849,-0.00083467,-0.00198109,-0.008 69097,0.01532688,-0.00346225,-0.15426634,0.13820231,-0.02509067,0.0046 5200,-0.00173915,0.00089556,0.00438782,0.00232643,0.00197645,-0.000347 40,-0.00081058,0.00027679,0.00152209,0.00324528,0.00473036,-0.00038237 ,0.00076917,-0.00029301,-0.00051850,-0.00046343,-0.00033524,0.00017410 ,-0.00008515,0.00019078,-0.00163201,-0.00212165,-0.00134030,0.15762138 ,0.00012782,-0.00029388,-0.00010150,-0.00004335,0.00004697,0.00000503, 0.00001053,0.00000439,-0.00000205,-0.00000258,0.00002860,0.00002593,0. 00001557,-0.00001602,-0.00003990,-0.00002590,0.00005312,0.00004441,0.0 0000557,0.00000660,-0.00001036,0.00004501,-0.00001238,-0.00000022,-0.0 0002681,0.00003005,-0.00000698,-0.00004270,0.00001272,0.00002788,0.000 00409,-0.00000468,-0.00000402,0.00000125,0.00002744,-0.00000092,0.0000 0490,-0.00000385,-0.00000225,0.00057440,0.00088059,-0.00038103,-0.0021 4229,-0.00131475,0.00173257,-0.00016899,-0.00000281,0.00028497,-0.0000 0975,-0.00017843,-0.00006561,0.00001227,0.00001267,-0.00003479,-0.0000 0457,0.00001264,0.00000720,0.00001943,0.00000772,-0.00001343,-0.000008 77,0.00001027,-0.00000450,0.00005086,0.00001102,-0.00001174,-0.0000025 6,-0.00000513,0.00000054,0.00000410,0.00000455,-0.00000791,0.00000370, -0.00000030,-0.00000283,0.00000786,0.00000318,-0.00000068,-0.00000749, -0.00000728,0.00000087,-0.00079204,0.00007901,0.00083354,-0.00174881,- 0.00199588,-0.00002899,0.00548448,-0.00291652,0.00137082,0.14091658,-0 .21318655,0.04219063,0.00759938,-0.00557629,0.00142768,0.00192853,0.00 322418,0.00329530,-0.00068017,-0.00000469,-0.00037056,0.00297288,0.003 13755,0.00018111,0.00014064,-0.00004887,0.00022686,-0.00042788,-0.0004 6792,-0.00021336,0.00037707,-0.00020154,-0.00003528,-0.00213753,-0.001 11426,-0.00112384,-0.15340659,0.21905185,-0.00007338,0.00014590,0.0000 7052,0.00002228,-0.00003013,-0.00000355,-0.00000824,-0.00000478,0.0000 0018,0.00000094,-0.00001432,-0.00001652,-0.00000389,0.00000535,0.00002 200,0.00001282,-0.00003607,-0.00002577,-0.00000293,0.00000006,0.000002 80,-0.00002415,0.00000601,0.00000314,0.00001580,-0.00001764,0.00000386 ,0.00002622,-0.00001076,-0.00001952,-0.00000167,0.00000319,0.00000054, -0.00000199,-0.00001689,0.00000083,-0.00000379,0.00000251,0.00000141,- 0.00008699,-0.00042792,0.00008787,0.00048036,0.00091465,-0.00045379,0. 00073404,0.00071101,-0.00028070,0.00002372,-0.00002486,-0.00008065,-0. 00000808,-0.00002668,0.00007448,-0.00002362,-0.00000151,0.00000312,-0. 00003564,-0.00001327,0.00000724,0.00000802,0.00000287,-0.00000800,-0.0 0004850,-0.00001033,0.00002048,0.00002803,0.00002615,-0.00003546,-0.00 000593,-0.00000592,0.00001168,-0.00000744,-0.00000244,0.00000267,-0.00 001590,-0.00000376,0.00000310,0.00000915,0.00000416,-0.00000819,0.0002 7710,-0.00021164,0.00066653,-0.00068174,-0.00108611,-0.00017176,0.0130 5614,-0.01715124,0.00960256,-0.02448007,0.04167433,-0.06734158,-0.0185 4984,0.02222571,-0.00112994,0.00224095,0.00334928,-0.00374684,0.000208 71,-0.00017066,-0.00108156,0.00430686,0.00026227,-0.00245854,0.0008747 7,-0.00088062,0.00024163,-0.00032019,-0.00022552,0.00000034,-0.0008170 2,0.00107681,-0.00019139,-0.00094571,-0.00156853,0.00074996,0.02529761 ,-0.04795916,0.06717914,0.00003405,-0.00000979,-0.00007216,-0.00000400 ,0.00000308,-0.00000725,0.00000170,-0.00000031,0.00000022,-0.00000142, 0.00000371,0.00000545,0.00000139,-0.00000266,-0.00000260,-0.00000343,0 .00001823,0.00001152,0.00000122,-0.00000001,-0.00000132,0.00000428,-0. 00000163,0.00000017,-0.00000916,0.00000447,-0.00000180,-0.00001860,0.0 0001248,0.00001160,0.00000066,-0.00000133,-0.00000121,0.00000311,0.000 00998,-0.00000147,0.00000186,-0.00000115,-0.00000035,-0.00019138,0.000 16405,0.00008393,0.00058244,0.00048141,0.00022540,-0.00173412,0.001590 28,-0.00047594,0.00004640,0.00006958,-0.00000567,0.00007933,0.00000839 ,-0.00001312,0.00003402,-0.00000155,-0.00002091,0.00001182,0.00000449, 0.00001939,-0.00002566,0.00000653,0.00001073,0.00001861,-0.00000544,-0 .00006502,0.00000179,-0.00000702,0.00000851,0.00000066,-0.00000045,0.0 0000055,0.00000064,-0.00000367,0.00000101,0.00000052,0.00000102,-0.000 00128,-0.00000023,0.00000841,0.00001086,0.00661394,0.01416557,0.011155 76,-0.09131563,-0.07380575,-0.07372748,0.00297568,0.00324937,0.0025778 9,-0.00064431,-0.00046045,0.00097305,-0.00055621,0.00018387,-0.0004537 2,0.00034458,-0.00027319,-0.00021051,-0.00028912,-0.00018654,0.0004161 8,0.00057010,0.00076600,-0.00083325,-0.00013432,0.00016080,-0.00005855 ,-0.00001196,0.00000372,-0.00000292,0.00002375,0.00002228,0.00000881,0 .00002854,0.00002494,0.00003974,0.00015734,0.00021622,0.00008968,0.099 49021,-0.00018561,0.00016885,0.00023448,0.00003214,-0.00004135,0.00001 355,-0.00000779,0.00000091,-0.00000070,0.00000536,-0.00002046,-0.00003 006,-0.00000716,0.00000891,0.00001477,0.00001441,-0.00007463,-0.000049 77,-0.00000369,0.00000194,0.00000636,-0.00001894,0.00000810,0.00000267 ,0.00003803,-0.00002203,0.00000770,0.00007578,-0.00004768,-0.00004977, -0.00000345,0.00000589,0.00000516,-0.00001068,-0.00004119,0.00000565,- 0.00000721,0.00000538,0.00000155,0.00061382,-0.00089854,-0.00038619,-0 .00224150,-0.00041516,0.00046815,0.00514385,-0.00292031,0.00009316,0.0 0036739,0.00014348,-0.00034771,-0.00003822,-0.00003750,0.00014333,-0.0 0003993,0.00000173,0.00000342,-0.00005818,-0.00002590,0.00002555,0.000 00507,-0.00000802,0.00001829,-0.00011786,-0.00000321,0.00000386,0.0000 2679,0.00001494,-0.00002771,-0.00001436,-0.00001096,0.00002500,-0.0000 1136,-0.00000617,0.00000737,-0.00003025,-0.00000913,0.00000688,0.00002 478,0.00000603,-0.00000698,-0.01177533,-0.02789153,-0.01776608,-0.0628 2781,-0.15347324,-0.10614989,0.00442912,0.01002158,0.00830551,0.000429 33,-0.00024556,0.00003379,-0.00015913,-0.00105395,0.00028359,-0.000652 83,0.00034021,0.00089051,0.00004671,0.00042615,-0.00121285,0.00020583, -0.00049055,0.00139347,0.00002476,-0.00020417,-0.00023043,0.00007222,- 0.00000470,-0.00001210,-0.00000938,-0.00001269,0.00001423,-0.00006298, -0.00004251,0.00007293,0.00018987,0.00014256,0.00011467,0.07163155,0.1 7709672,0.00001705,-0.00000747,-0.00003358,-0.00000392,0.00000534,-0.0 0000363,0.00000142,0.00000036,0.00000046,-0.00000082,0.00000248,0.0000 0477,0.00000011,-0.00000120,-0.00000155,-0.00000167,0.00001100,0.00000 807,0.00000033,-0.00000102,-0.00000064,0.00000209,-0.00000113,-0.00000 096,-0.00000610,0.00000374,-0.00000109,-0.00001142,0.00000763,0.000007 53,0.00000033,-0.00000116,-0.00000038,0.00000153,0.00000669,-0.0000007 0,0.00000123,-0.00000072,-0.00000007,-0.00011218,0.00014367,0.00005596 ,0.00037154,0.00016880,0.00000525,-0.00062633,0.00114309,0.00044167,-0 .00006473,-0.00005487,0.00004422,-0.00003691,0.00001452,-0.00002615,-0 .00000172,-0.00000129,0.00000210,0.00001240,0.00000564,-0.00000851,0.0 0000457,-0.00000200,-0.00000268,0.00001568,0.00001074,0.00003485,0.000 00305,-0.00000491,0.00000264,0.00000206,0.00000167,-0.00000508,0.00000 244,0.00000205,-0.00000178,0.00000696,0.00000050,-0.00000119,-0.000000 99,-0.00000261,-0.00000042,0.00259448,0.00199197,0.00287465,-0.0718105 8,-0.11631755,-0.15957684,-0.01123951,-0.01419180,-0.02464616,-0.00130 107,0.00130856,-0.00063472,0.00107705,0.00094765,0.00013852,-0.0003277 3,0.00012786,-0.00013817,0.00104111,0.00076011,-0.00046325,0.00142122, -0.00070234,0.00097561,-0.00064628,-0.00018130,-0.00003974,-0.00006255 ,0.00002719,-0.00004727,-0.00013614,-0.00008433,-0.00007856,0.00007206 ,0.00007659,-0.00016001,-0.00040567,-0.00046423,-0.00019145,0.08032523 ,0.11772160,0.17526503,0.00003395,-0.00004887,-0.00004049,-0.00000787, 0.00000931,-0.00000249,0.00000279,0.00000053,-0.00000050,-0.00000219,0 .00000534,0.00000612,0.00000220,-0.00000250,-0.00000731,-0.00000359,0. 00001576,0.00001038,0.00000074,-0.00000260,0.00000090,0.00000945,-0.00 000225,-0.00000345,-0.00000634,0.00000764,0.00000025,-0.00001174,0.000 00378,0.00000767,0.00000026,-0.00000152,-0.00000095,0.00000078,0.00000 730,-0.00000045,0.00000236,-0.00000064,0.00000029,0.00008125,0.0000919 7,0.00001166,-0.00027568,-0.00018337,0.00010563,0.00011655,-0.00143678 ,-0.00160294,0.00039095,0.00040142,0.00032291,0.00013753,0.00000801,-0 .00001868,0.00004360,-0.00009478,0.00000926,0.00002329,0.00001485,-0.0 0002425,0.00002571,-0.00001574,0.00001546,0.00005452,-0.00005137,-0.00 018316,-0.00008691,0.00000522,0.00005852,-0.00000091,0.00000406,-0.000 00520,0.00000256,0.00000782,0.00000168,0.00000976,0.00001592,0.0000009 8,0.00001112,0.00001455,0.00001359,-0.01933797,0.00859759,-0.00224591, -0.27379376,-0.03535569,0.06463636,-0.00035995,-0.00124412,0.00150436, 0.00020381,-0.00064612,0.00015986,-0.00027649,0.00051019,-0.00045542,0 .00060661,-0.00038872,-0.00042466,0.00033697,0.00004370,0.00124502,0.0 0071724,0.00157323,-0.00147089,-0.00011111,-0.00074866,-0.00021075,-0. 00001869,-0.00002339,0.00003107,-0.00007326,-0.00011341,-0.00005129,-0 .00002814,-0.00005089,0.00001446,0.00006253,0.00007381,-0.00008043,-0. 01205066,-0.00272822,0.00286873,0.30249648,0.00001438,0.00002680,0.000 01427,0.00000104,-0.00000115,-0.00000161,-0.00000196,-0.00000148,-0.00 000070,-0.00000082,-0.00000211,0.00000049,-0.00000158,0.00000056,0.000 00591,0.00000216,-0.00000594,-0.00000175,0.00000049,0.00000292,-0.0000 0354,-0.00000677,0.00000108,0.00000391,-0.00000113,-0.00000396,-0.0000 0210,-0.00000324,0.00000548,0.00000166,0.00000063,-0.00000042,-0.00000 024,0.00000046,0.00000108,-0.00000034,-0.00000156,-0.00000036,-0.00000 056,-0.00013303,0.00001941,0.00003148,0.00044340,0.00034258,-0.0000861 8,0.00149181,0.00156604,-0.00000079,-0.00011923,0.00007873,0.00017149, -0.00037880,-0.00005009,-0.00006205,-0.00003691,-0.00005604,-0.0000555 2,0.00007316,0.00001486,-0.00006202,0.00000712,-0.00001188,-0.00000373 ,0.00009354,-0.00001231,0.00034932,0.00007782,0.00006174,-0.00008780,0 .00000743,0.00000342,-0.00002447,0.00000602,0.00001513,-0.00000955,0.0 0001977,0.00001608,0.00000649,0.00000143,-0.00001431,0.00000159,0.0406 1741,-0.00658451,-0.00068568,-0.04090373,-0.05308922,0.00899753,-0.009 40397,0.00013585,0.00242080,0.00026026,-0.00097182,0.00103640,0.000079 62,0.00037148,0.00023169,-0.00015905,-0.00011726,0.00026575,-0.0001515 9,-0.00025368,-0.00048754,-0.00035640,0.00059420,0.00144148,0.00048912 ,-0.00012430,0.00001049,0.00001561,-0.00003301,0.00001734,0.00007265,0 .00002325,0.00002863,0.00001229,-0.00002637,0.00014833,-0.00003828,-0. 00008462,0.00001764,-0.01992716,-0.00160331,0.00609418,0.03006070,0.06 354730,0.00003301,-0.00004084,-0.00001915,-0.00000890,0.00001466,-0.00 000152,0.00000138,-0.00000057,-0.00000013,-0.00000139,0.00000440,0.000 00769,0.00000177,-0.00000150,-0.00000367,-0.00000057,0.00001365,0.0000 1026,0.00000046,-0.00000045,-0.00000130,0.00000384,-0.00000184,-0.0000 0107,-0.00000733,0.00000442,-0.00000143,-0.00001072,0.00000656,0.00000 903,0.00000070,-0.00000119,-0.00000115,0.00000092,0.00000708,-0.000000 61,0.00000122,-0.00000154,-0.00000077,-0.00006830,0.00015140,0.0000612 2,0.00015699,-0.00014636,-0.00028534,0.00025706,-0.00027497,-0.0000207 2,-0.00012223,-0.00005294,0.00022050,0.00012325,0.00008149,-0.00014659 ,-0.00010615,-0.00002624,0.00015485,-0.00007575,0.00001445,-0.00014465 ,0.00019161,0.00003719,-0.00006722,-0.00004609,-0.00005798,0.00007805, -0.00001414,0.00002189,0.00000468,0.00000704,0.00000769,-0.00000820,0. 00000116,0.00000115,-0.00000856,0.00001126,0.00001151,-0.00000137,-0.0 0001319,-0.00004592,-0.00003170,-0.00528819,-0.00106051,0.00268211,0.0 6409154,0.01023038,-0.06410622,0.03012718,0.00668697,-0.01419867,-0.00 107859,0.00317938,-0.00259205,-0.00015641,-0.00117039,-0.00110316,0.00 014051,0.00012627,-0.00001656,-0.00037545,-0.00046069,-0.00034572,0.00 053209,-0.00177213,0.00078821,-0.00026667,0.00058324,0.00058722,-0.000 00418,0.00004980,0.00002586,0.00004163,0.00012743,0.00003457,-0.000015 38,0.00009722,-0.00038983,0.00034612,0.00029551,0.00036131,-0.01967237 ,-0.00191722,0.00633740,-0.06774217,-0.01498623,0.07240516,0.00070361, -0.00055067,-0.00052380,-0.00013876,0.00016977,-0.00001549,0.00001605, -0.00000315,-0.00000614,-0.00000449,0.00008647,0.00010180,0.00004965,- 0.00003682,-0.00008495,-0.00008065,0.00023653,0.00017937,0.00003507,0. 00005714,-0.00006972,0.00007397,-0.00003342,0.00005620,-0.00015858,0.0 0005779,-0.00004681,-0.00025192,0.00015795,0.00016096,0.00002002,-0.00 001587,-0.00002566,0.00003107,0.00013895,-0.00001957,0.00000549,-0.000 02491,-0.00001430,-0.00249769,0.00300865,-0.00021237,0.00743114,-0.003 56351,0.00230426,-0.02257952,-0.01656829,-0.02037685,-0.00055565,0.003 02061,0.00270115,-0.00009194,0.00058887,-0.00184557,0.00074038,-0.0001 3630,-0.00027451,0.00077490,0.00013992,0.00016651,-0.00093630,-0.00011 654,-0.00036828,0.00036256,0.00000391,0.00087739,-0.00026408,-0.001215 01,0.00031124,0.00015158,0.00015908,-0.00025562,0.00009078,0.00003938, -0.00008529,0.00035121,0.00007769,-0.00010449,-0.00026108,-0.00003114, 0.00024472,-0.19344548,0.00260746,-0.10963088,-0.01592128,0.02351594,- 0.00226565,0.00283515,-0.00518481,-0.00131102,0.00003012,-0.00029781,0 .00101373,0.00020445,-0.00023391,-0.00023705,0.00006993,-0.00046816,0. 00074534,0.00077122,-0.00058297,0.00014269,-0.00119076,-0.00041144,0.0 0291272,0.00007839,0.00007309,-0.00034951,0.00010899,-0.00032377,0.000 38169,0.00005190,-0.00014200,0.00019454,-0.00013361,-0.00004513,0.0003 8501,0.00098490,0.00010105,-0.00137539,0.00112588,-0.00281611,-0.00052 787,0.00232041,-0.00267098,-0.00033058,0.44997650,-0.00011485,-0.00064 387,-0.00014770,-0.00007037,0.00009777,0.00000444,0.00002609,0.0000024 1,-0.00000076,-0.00001562,0.00002804,0.00003918,0.00000820,-0.00000966 ,-0.00004343,-0.00002542,0.00011419,0.00007942,-0.00000323,-0.00009921 ,0.00006988,0.00011697,-0.00001249,-0.00011101,0.00000355,0.00010058,0 .00004247,0.00002109,-0.00005957,-0.00000606,-0.00000266,-0.00001299,0 .00001035,-0.00001552,0.00000943,0.00001406,0.00002661,0.00000460,0.00 000388,0.00218985,-0.00088255,0.00047241,-0.00973014,-0.00095062,-0.00 541096,-0.02024458,0.01449318,-0.01383839,-0.00124131,-0.00280544,-0.0 0424502,-0.00089587,-0.00106019,0.00188800,-0.00038503,0.00044015,0.00 005283,0.00002020,0.00004856,-0.00014149,0.00105718,-0.00005616,0.0013 9623,-0.00106242,0.00020086,-0.00259575,-0.00310678,-0.00137546,0.0028 8933,-0.00009641,-0.00008872,0.00004872,0.00014803,-0.00000042,0.00010 641,-0.00021625,-0.00002547,0.00012790,0.00038828,-0.00015692,0.000032 96,-0.00450240,-0.12876592,-0.01592647,0.02080802,-0.00846665,0.021400 14,0.00290138,-0.00200807,-0.00031058,0.00001448,-0.00002812,-0.000739 63,-0.00019971,0.00003242,0.00031426,-0.00012814,0.00030520,-0.0002328 9,0.00006459,-0.00005370,-0.00025498,0.00014454,-0.00053844,0.00064849 ,-0.00006217,0.00003729,0.00011148,-0.00002846,0.00004802,-0.00000585, -0.00004215,0.00006918,-0.00005981,0.00004835,0.00001081,-0.00012163,- 0.00053196,0.00030267,0.00089369,0.00091721,0.00029803,0.00083731,-0.0 0000117,-0.00037837,0.00044395,-0.04890811,0.79879508,0.00060136,-0.00 046322,-0.00057977,-0.00012494,0.00013067,-0.00001336,0.00001926,0.000 00034,-0.00000726,-0.00000451,0.00008076,0.00008862,0.00004904,-0.0000 3031,-0.00008774,-0.00003617,0.00017989,0.00016055,0.00003314,0.000067 81,-0.00009181,0.00006639,-0.00005129,0.00006615,-0.00015261,0.0000439 8,-0.00006672,-0.00024696,0.00015260,0.00015902,0.00001761,-0.00001218 ,-0.00002686,0.00003233,0.00013312,-0.00001740,0.00000978,-0.00002138, -0.00001107,-0.00189587,0.00334168,-0.00045701,0.00310765,-0.00523924, 0.00051509,-0.01709272,-0.01237787,-0.01787785,0.00192112,0.00351354,0 .00317316,0.00002269,0.00080562,-0.00166448,0.00063954,-0.00017069,-0. 00036337,0.00056106,0.00010199,0.00023792,-0.00087843,-0.00014510,-0.0 0048314,0.00116088,0.00033708,0.00140116,0.00226527,0.00094422,-0.0010 1663,0.00008510,0.00013344,-0.00014432,0.00000468,0.00002482,-0.000072 79,0.00028058,-0.00000500,-0.00010814,-0.00021778,0.00009287,0.0001492 2,-0.12004563,-0.00296667,-0.13639660,0.00454491,0.01933298,-0.0080342 8,-0.00040600,-0.00056225,-0.00233701,-0.00051335,0.00013615,0.0012780 3,0.00031049,-0.00018509,-0.00021819,0.00005612,-0.00041368,0.00062757 ,0.00035308,-0.00030627,0.00014803,-0.00063788,-0.00015395,0.00146590, 0.00000631,0.00015172,-0.00022610,0.00008488,-0.00021368,0.00022264,0. 00005229,-0.00013230,0.00016374,-0.00010432,-0.00002811,0.00030748,0.0 0071200,-0.00007809,-0.00158354,0.00040559,-0.00212892,0.00032127,0.00 506074,-0.00755285,0.00074973,0.19525935,-0.07169517,0.39543538,-0.000 00354,0.00005199,0.00006128,0.00001033,-0.00001938,0.00000700,-0.00000 293,-0.00000007,-0.00000065,0.00000026,-0.00000875,-0.00001055,-0.0000 0347,0.00000485,0.00000843,-0.00000359,-0.00002959,-0.00002258,0.00000 059,-0.00000053,0.00000479,-0.00000597,0.00000350,0.00000145,0.0000116 1,-0.00000789,0.00000454,0.00001803,-0.00000560,-0.00001083,-0.0000007 3,0.00000061,0.00000141,-0.00000215,-0.00000984,0.00000097,-0.00000242 ,0.00000122,0.00000047,0.00010973,-0.00018463,0.00002900,-0.00050191,0 .00036323,-0.00008446,0.00126565,0.00290863,-0.00379568,0.00023130,0.0 0038965,0.00034682,0.00000037,0.00000111,-0.00001131,0.00003891,-0.000 01752,0.00000908,0.00001745,0.00001584,0.00000082,0.00005677,0.0000109 9,0.00011419,-0.00002033,0.00001807,-0.00014121,-0.00003175,-0.0000558 6,0.00017472,-0.00000807,-0.00000527,0.00000218,0.00001240,-0.00000680 ,0.00000612,-0.00000082,-0.00000145,-0.00000170,0.00003844,0.00000987, 0.00002399,-0.01252640,-0.01868983,-0.01561677,-0.00311203,-0.00148038 ,-0.00191248,0.00011837,-0.00012067,0.00068985,0.00008179,0.00003537,- 0.00012732,-0.00000264,-0.00003782,0.00000936,0.00002787,-0.00000084,- 0.00003519,-0.00005429,-0.00002760,0.00006733,-0.00004643,0.00018965,- 0.00005743,0.00000191,-0.00000853,-0.00000234,0.00000005,0.00000582,-0 .00000049,0.00000019,0.00000207,-0.00000211,0.00000111,0.00000266,-0.0 0000356,-0.00001786,0.00004205,-0.00003973,-0.00188309,-0.00019349,-0. 00112347,-0.00046372,-0.00052028,-0.00035258,-0.11184436,-0.04265255,- 0.02476111,0.31172140,0.00001922,0.00004203,0.00000242,0.00000370,-0.0 0001053,0.00000438,-0.00000133,0.00000057,0.00000044,0.00000308,0.0000 0018,-0.00000378,0.00000169,-0.00000101,-0.00000151,-0.00000323,-0.000 00821,0.00000994,0.00000289,0.00001003,-0.00001191,0.00000038,-0.00000 171,0.00000772,-0.00000238,-0.00000321,-0.00000760,-0.00000580,0.00000 616,0.00000271,0.00000070,0.00000190,-0.00000069,0.00000189,0.00000125 ,-0.00000218,-0.00000169,0.00000003,-0.00000083,-0.00023015,0.00017805 ,-0.00024553,0.00048825,-0.00067065,0.00026465,0.00215613,-0.00022679, 0.00172293,-0.00013200,-0.00002288,0.00027483,0.00009557,0.00007281,-0 .00009690,0.00001484,-0.00002959,-0.00000226,0.00001540,-0.00000372,-0 .00002185,-0.00001114,0.00001353,-0.00003933,-0.00012247,0.00006791,0. 00003599,0.00020778,-0.00003192,-0.00011683,0.00000678,0.00001027,-0.0 0000597,-0.00000306,0.00000601,-0.00000483,0.00001630,0.00000392,-0.00 000481,-0.00002378,0.00001146,-0.00001250,-0.00288631,0.00744188,-0.00 389783,0.00023584,0.00085848,0.00090541,0.00006734,0.00012139,-0.00018 829,-0.00008776,-0.00008541,0.00002872,-0.00001553,-0.00000275,0.00003 580,-0.00001151,-0.00000068,0.00001414,0.00003918,0.00001506,-0.000025 59,-0.00003160,-0.00011794,0.00007968,-0.00000453,0.00000717,-0.000007 37,0.00000290,-0.00000045,0.00000948,-0.00000085,0.00000102,0.00000042 ,-0.00000318,-0.00000853,0.00000322,-0.00000278,0.00008495,-0.00006531 ,0.00120839,0.00046070,0.00039302,-0.00012172,-0.00001681,-0.00006185, -0.04691738,-0.12650372,-0.02607041,0.20313285,0.48755611,-0.00004440, -0.00007463,-0.00005933,-0.00000404,0.00000869,-0.00000630,0.00000253, -0.00000022,-0.00000028,-0.00000199,0.00000576,0.00000434,0.00000161,- 0.00000178,-0.00000686,0.00000143,0.00002343,0.00001083,-0.00000370,-0 .00000508,0.00000392,0.00000735,-0.00000253,-0.00000724,-0.00000053,0. 00000671,0.00000090,-0.00000068,-0.00000809,0.00000097,-0.00000021,0.0 0000017,-0.00000032,0.00000012,0.00000051,0.00000123,0.00000226,0.0000 0015,0.00000016,0.00030874,0.00004883,0.00011143,-0.00041796,0.0002938 0,0.00030565,-0.00405707,0.00169961,0.00380660,-0.00064141,-0.00092999 ,-0.00105456,-0.00022328,-0.00018674,0.00032176,-0.00010987,0.00009632 ,-0.00000892,-0.00004638,-0.00003664,0.00002626,-0.00003112,-0.0000119 8,-0.00003922,-0.00018615,0.00003322,-0.00013049,0.00017521,0.00003589 ,-0.00007728,-0.00000830,-0.00000038,0.00002263,-0.00001079,-0.0000046 4,0.00000806,-0.00004150,-0.00001470,0.00001531,0.00002266,-0.00005330 ,-0.00000961,-0.01934739,-0.01674332,-0.00630811,-0.00196004,-0.000292 99,-0.00128509,0.00000674,0.00002035,0.00028777,0.00001288,-0.00006234 ,-0.00009463,-0.00003390,-0.00002267,0.00000438,0.00002837,-0.00000451 ,-0.00000879,-0.00002814,0.00001263,0.00004129,-0.00004410,0.00007253, -0.00006815,-0.00000239,-0.00001023,-0.00000176,0.00000270,0.00000760, 0.00000115,0.00000010,0.00000448,-0.00000463,-0.00000267,-0.00000511,- 0.00000622,-0.00002934,0.00009094,-0.00002190,-0.00110303,-0.00016963, -0.00054108,-0.00030081,-0.00000869,-0.00025148,-0.01721837,-0.0232065 8,-0.11368725,0.03615439,-0.04498351,0.63630895,-0.00003167,0.00006089 ,0.00003634,0.00000942,-0.00001673,0.00000294,-0.00000141,0.00000203,0 .00000054,0.00000096,-0.00000657,-0.00000804,-0.00000298,0.00000245,0. 00000491,0.00000185,-0.00001568,-0.00000759,-0.00000186,-0.00000043,-0 .00000034,-0.00000714,0.00000236,0.00000025,0.00000803,-0.00000588,-0. 00000014,0.00001219,-0.00000447,-0.00000816,0.00000017,0.00000126,0.00 000107,-0.00000129,-0.00000799,-0.00000002,-0.00000072,0.00000169,0.00 000069,-0.00000420,-0.00016137,-0.00006677,-0.00012368,0.00020120,0.00 015910,0.00035999,0.00011956,-0.00018707,0.00008781,-0.00000255,-0.000 03877,0.00002075,-0.00001984,0.00003475,-0.00001376,-0.00000249,0.0000 0376,-0.00002217,0.00000122,0.00000956,-0.00000545,-0.00000535,0.00000 072,-0.00003496,-0.00000720,0.00001237,0.00000140,0.00001377,-0.000037 98,-0.00000267,-0.00000626,0.00000870,-0.00000640,-0.00000366,0.000000 95,-0.00001017,-0.00000045,0.00000296,0.00000524,0.00000484,-0.0000053 6,0.00012077,0.00045333,-0.00013298,-0.00270404,0.00032024,0.00047246, -0.00012259,-0.00009995,0.00018655,-0.00037355,0.00001364,-0.00041041, -0.00003168,-0.00019848,0.00015903,-0.00012564,0.00014897,0.00001298,0 .00003240,0.00006862,-0.00016483,0.00012940,-0.00012890,0.00000875,-0. 00000616,-0.00000249,0.00002157,-0.00001298,0.00001623,-0.00001786,0.0 0000262,0.00002267,-0.00001517,0.00001882,0.00000156,-0.00003524,-0.00 004170,0.00010568,0.00006453,-0.00262637,-0.00074327,-0.00170167,-0.00 032441,-0.00035951,-0.00055845,-0.00583281,-0.00918179,0.01040755,-0.1 1865859,-0.08088129,0.02800434,0.32101278,0.00000462,0.00001509,0.0000 0654,0.00000224,-0.00000110,0.00000036,-0.00000133,-0.00000048,0.00000 042,0.00000031,-0.00000121,-0.00000163,0.00000039,0.00000003,0.0000018 6,-0.00000018,-0.00000536,-0.00000148,0.00000150,0.00000103,-0.0000004 6,-0.00000094,0.00000029,0.00000169,0.00000096,-0.00000122,0.00000044, 0.00000023,0.00000124,0.00000137,-0.00000008,0.00000007,-0.00000025,0. 00000050,-0.00000021,-0.00000004,-0.00000073,0.,-0.00000062,-0.0000548 9,-0.00003308,-0.00001669,0.00005342,0.00000285,0.00004233,0.00010424, -0.00018329,-0.00049853,0.00006992,0.00014037,0.00007662,0.00001786,0. 00001253,-0.00003511,0.00001421,-0.00001108,-0.00000155,0.00000714,0.0 0000505,-0.00000057,-0.00000497,0.00000452,0.00000388,0.00006948,-0.00 000548,0.00003107,-0.00008373,-0.00002970,0.00001823,0.00000141,-0.000 00124,-0.00000467,0.00000299,-0.00000093,-0.00000123,0.00000507,0.0000 0306,-0.00000190,-0.00000348,0.00000409,0.00000536,0.00149510,-0.00027 368,0.00174083,-0.00001438,0.00035655,0.00046095,0.00016761,0.00018739 ,-0.00001177,0.00017591,-0.00016851,-0.00001383,-0.00006779,0.00005366 ,-0.00005225,0.00002929,-0.00000231,0.00001356,-0.00003416,-0.00001841 ,0.00001681,-0.00000503,0.00006616,0.00001211,0.00000245,0.00000774,-0 .00000124,-0.00000695,-0.00001343,-0.00000006,-0.00000149,0.00000369,0 .00000336,-0.00000259,-0.00000085,0.00000960,-0.00006881,0.00009809,0. 00004031,-0.00035588,0.00030643,-0.00021399,0.00017287,-0.00001557,0.0 0000279,-0.01446018,-0.02044362,0.01101522,-0.08123053,-0.18071135,0.0 5532710,0.24104403,0.46819865,-0.00006119,0.00013290,0.00008241,0.0000 2073,-0.00003352,0.00000447,-0.00000433,0.00000072,0.00000036,0.000004 28,-0.00001203,-0.00001762,-0.00000521,0.00000524,0.00001184,0.0000037 0,-0.00003999,-0.00002377,-0.00000021,0.00000698,-0.00000213,-0.000013 88,0.00000505,0.00000730,0.00001606,-0.00001392,0.00000115,0.00002704, -0.00001100,-0.00001876,-0.00000165,0.00000290,0.00000113,-0.00000208, -0.00001629,0.00000115,-0.00000366,0.00000273,0.00000098,0.00000859,-0 .00030331,-0.00018693,-0.00031689,0.00038249,0.00049880,0.00039394,0.0 0044410,-0.00038775,0.00011685,-0.00001305,-0.00012392,-0.00000337,-0. 00003628,0.00009040,-0.00003713,0.00000218,0.00000121,-0.00004621,-0.0 0001965,0.00001516,-0.00001410,0.00001032,-0.00002943,-0.00005268,-0.0 0002642,0.00006217,0.00008048,0.00005831,-0.00009640,-0.00000864,-0.00 000976,0.00001805,-0.00001388,-0.00000617,0.00000251,-0.00002101,-0.00 000468,0.00000369,0.00001185,0.00000216,-0.00001315,-0.00131718,-0.000 98489,-0.00266935,-0.00135552,-0.00079986,0.00059708,0.00004998,-0.000 09478,0.00025252,-0.00018099,0.00038278,0.00011795,0.00011440,0.000085 36,-0.00012797,0.00007921,-0.00013524,-0.00005812,-0.00005855,-0.00008 983,0.00021557,-0.00005550,0.00035461,-0.00026960,0.00002485,-0.000032 34,-0.00000257,0.00000344,-0.00000307,-0.00000751,0.00001208,-0.000018 91,0.00001094,-0.00000406,0.00001029,-0.00000255,0.00007973,-0.0003076 1,-0.00013981,-0.00014589,-0.00025516,0.00001209,-0.00028346,0.0000439 1,-0.00021626,-0.00176725,0.00007661,0.01667909,0.05870109,0.10094784, -0.19809041,0.04574501,-0.00938652,0.72857513,-0.00001392,0.00002876,0 .00001026,0.00000473,-0.00000464,-0.00000003,0.00000013,-0.00000061,0. 00000064,0.00000114,-0.00000206,-0.00000305,-0.00000141,0.00000102,0.0 0000134,0.00000096,-0.00001256,-0.00000149,0.00000055,0.00000238,-0.00 000026,-0.00000190,0.00000058,-0.00000096,0.00000266,-0.00000185,0.000 00074,0.00000524,-0.00000260,-0.00000197,-0.00000144,0.00000034,-0.000 00030,-0.00000013,-0.00000236,0.00000028,-0.00000015,0.00000072,0.0000 0002,-0.00002092,-0.00003013,-0.00005876,0.00001508,0.00002106,0.00014 702,0.00002743,-0.00002432,0.00017582,-0.00000102,-0.00001534,-0.00003 485,-0.00000016,-0.00000255,0.00000529,-0.00000794,0.00000366,0.000000 39,-0.00000619,-0.00001289,-0.00000118,-0.00000797,0.00000803,-0.00001 828,0.00000238,0.00000254,0.00003886,0.00004614,0.00001790,-0.00003326 ,-0.00000118,0.00000081,0.00000201,-0.00000261,-0.00000027,-0.00000016 ,-0.00000204,-0.00000063,-0.00000008,-0.00000194,-0.00000046,-0.000001 89,-0.00010916,0.00043212,-0.00048519,0.00035863,-0.00006861,-0.000034 91,-0.00006286,-0.00001148,-0.00003233,0.00007688,-0.00001534,0.000041 51,-0.00000070,0.00005696,-0.00004369,0.00003304,-0.00004135,-0.000002 17,-0.00001729,-0.00000932,0.00004871,-0.00003611,0.00002743,-0.000032 70,0.00000417,0.00000141,0.00000031,0.00000326,-0.00000146,0.00000282, -0.00000176,-0.00000387,0.00000184,-0.00000104,0.00000273,0.00000609,- 0.00003307,-0.00002488,-0.00002686,-0.00009970,0.00010440,0.00020505,0 .00006757,0.00012941,0.00015664,0.00642094,-0.00186584,0.00366372,-0.0 1332573,-0.03203873,0.02469565,-0.15155547,-0.10986023,-0.06427828,0.3 3303483,-0.00001451,0.00002748,0.00001850,0.00000441,-0.00000815,0.000 00149,-0.00000095,0.00000082,0.00000027,0.00000069,-0.00000264,-0.0000 0385,-0.00000084,0.00000085,0.00000212,0.00000173,-0.00000798,-0.00000 433,-0.00000093,-0.00000032,-0.00000008,-0.00000326,0.00000124,0.00000 034,0.00000373,-0.00000276,-0.00000017,0.00000589,-0.00000230,-0.00000 452,0.00000036,0.00000073,0.00000066,-0.00000066,-0.00000369,0.0000002 3,-0.00000067,0.00000062,0.00000033,0.00000344,-0.00006476,-0.00003673 ,-0.00007460,0.00011552,0.00008549,0.00010899,0.00025142,-0.00030996,0 .00005703,0.00000875,-0.00002348,-0.00001212,-0.00000258,0.00002138,-0 .00001079,-0.00000090,0.00000105,-0.00000884,-0.00000112,0.00000045,0. 00000318,-0.00000397,0.00000437,-0.00002271,-0.00000672,0.00000170,0.0 0002891,0.00002655,-0.00001461,-0.00000186,-0.00000141,0.00000388,-0.0 0000296,-0.00000052,0.00000095,-0.00000509,-0.00000159,0.00000132,0.00 000410,-0.00000088,-0.00000416,-0.00065484,-0.00097612,-0.00118169,0.0 0096758,-0.00073519,-0.00016340,-0.00006414,0.00016859,-0.00028493,-0. 00000634,0.00003029,0.00002863,0.00003404,0.00001781,-0.00000126,-0.00 001473,-0.00001828,0.00001757,0.00000984,-0.00001537,-0.00000579,-0.00 001127,0.00000426,0.00000468,0.00000033,0.00000024,-0.00000537,0.00000 334,-0.00000709,0.00000365,0.00000227,-0.00000616,0.00000764,-0.000004 60,0.00000057,0.00001192,0.00000957,-0.00008513,-0.00002334,0.00004148 ,0.00028279,0.00068350,0.00013346,0.00033272,0.00028703,-0.00351831,0. 00310349,0.00491784,-0.02898765,-0.03693527,0.03124524,-0.11539074,-0. 21066812,-0.07791095,0.26772409,0.50757584,-0.00000866,0.00000467,0.00 000035,0.00000143,-0.00000101,-0.00000076,-0.00000029,0.00000010,0.000 00032,0.00000007,-0.00000102,-0.00000076,-0.00000048,0.00000019,0.0000 0110,0.00000188,0.00000063,-0.00000191,-0.00000055,-0.00000102,0.00000 062,-0.00000146,0.00000063,0.00000022,0.00000104,-0.00000126,0.0000000 4,0.00000089,-0.00000064,-0.00000133,-0.00000012,0.00000011,0.00000048 ,-0.00000005,-0.00000133,0.,-0.00000023,-0.00000006,0.00000015,0.00000 499,-0.00002400,0.00001346,0.00002401,0.00005181,-0.00005351,0.0001252 8,0.00020760,0.00007688,0.00000368,-0.00003341,-0.00001800,-0.00000131 ,-0.00000043,0.00001416,-0.00000840,-0.00000102,0.00000238,-0.00000753 ,-0.00000316,-0.00000180,0.00000390,-0.00000429,-0.00000485,-0.0000270 6,0.00001365,0.00000458,0.00003573,0.00001181,-0.00001931,-0.00000240, 0.00000070,0.00000303,-0.00000222,0.00000022,0.00000076,-0.00000269,-0 .00000107,0.00000082,0.00000232,0.00000023,-0.00000268,-0.00046522,-0. 00025986,-0.00009141,0.00101022,-0.00035480,-0.00038539,-0.00008994,0. 00008083,-0.00028795,-0.00009501,-0.00026053,-0.00027526,-0.00006770,- 0.00012152,0.00017272,-0.00008460,0.00013630,0.00003563,0.00002146,0.0 0005911,-0.00014092,0.00005105,-0.00015228,0.00008383,-0.00001410,0.00 001720,0.00000836,-0.00000867,0.00000367,-0.00000423,-0.00000655,0.000 01879,-0.00000973,0.00000379,-0.00000985,-0.00001057,-0.00005548,0.000 23761,0.00009749,0.00018626,0.00020607,0.00051130,0.00008243,0.0002063 3,0.00025343,0.00262099,0.00252567,-0.00178620,0.00032304,-0.00766022, 0.05999975,-0.02743486,-0.02421495,-0.15739709,0.00411739,-0.05479710, 0.68310031,-0.00002306,0.00003590,0.00001804,0.00000619,-0.00001029,0. 00000085,-0.00000113,0.00000092,0.00000066,0.00000051,-0.00000381,-0.0 0000471,-0.00000156,0.00000122,0.00000340,0.00000383,-0.00000933,-0.00 000624,-0.00000157,0.00000006,0.00000014,-0.00000503,0.00000161,0.0000 0088,0.00000438,-0.00000431,-0.00000042,0.00000702,-0.00000347,-0.0000 0479,-0.00000003,0.00000130,0.00000099,-0.00000051,-0.00000464,-0.0000 0008,-0.00000025,0.00000113,0.00000034,0.00000047,-0.00008551,-0.00003 381,-0.00002203,0.00012984,0.00009229,0.00008825,0.00019852,-0.0000356 7,0.00003447,-0.00002500,-0.00003758,-0.00000454,-0.00000686,0.0000249 7,-0.00001215,0.00000013,0.00000202,-0.00001423,-0.00000454,0.00000447 ,-0.00000776,0.00000060,-0.00000928,-0.00001639,0.00000224,0.00002463, 0.00002483,0.00001357,-0.00003810,-0.00000225,-0.00000098,0.00000553,- 0.00000468,-0.00000177,0.00000062,-0.00000589,-0.00000173,0.00000089,0 .00000349,0.00000033,-0.00000373,-0.00034112,-0.00021912,-0.00028076,0 .00019135,-0.00026151,0.00001415,-0.00001049,0.00004015,-0.00003352,-0 .00000684,-0.00005062,-0.00003931,-0.00001177,0.00000448,0.00002177,-0 .00000432,0.00001353,-0.00000788,-0.00000489,0.00001315,-0.00001128,0. 00001741,-0.00000751,-0.00002220,-0.00000273,0.00000119,0.00000381,-0. 00000301,0.00000288,-0.00000379,-0.00000200,0.00000410,-0.00000383,0.0 0000093,-0.00000193,-0.00000730,-0.00002158,0.00003626,0.00002527,0.00 003069,0.00000932,0.00009163,-0.00001587,0.00007989,0.00002821,0.00029 347,0.00046268,0.00114153,-0.00592278,-0.00037703,0.01110044,0.0071785 1,0.00223262,-0.02297777,-0.09170673,-0.03130300,-0.04817588,0.3417940 3,-0.00002948,0.00005036,0.00002544,0.00000901,-0.00001109,0.00000024, -0.00000155,-0.00000033,0.00000053,0.00000142,-0.00000496,-0.00000634, -0.00000230,0.00000218,0.00000474,0.00000264,-0.00001525,-0.00000872,- 0.00000027,0.00000232,0.00000053,-0.00000520,0.00000155,0.00000079,0.0 0000619,-0.00000522,0.00000076,0.00001010,-0.00000451,-0.00000628,-0.0 0000126,0.00000124,0.00000027,-0.00000063,-0.00000629,0.00000048,-0.00 000108,0.00000108,0.00000031,-0.00000207,-0.00011800,-0.00005326,-0.00 003830,0.00016073,0.00013652,0.00012396,0.00022493,0.00005668,0.000036 19,-0.00003528,-0.00005934,-0.00000196,-0.00001361,0.00003578,-0.00001 830,0.00000319,0.00000095,-0.00002091,-0.00000958,0.00000612,-0.000008 47,-0.00000380,-0.00002086,-0.00001116,0.00000497,0.00003885,0.0000372 6,0.00002665,-0.00005008,-0.00000398,-0.00000243,0.00000787,-0.0000065 0,-0.00000230,0.00000102,-0.00000849,-0.00000261,0.00000125,0.00000417 ,0.00000043,-0.00000572,-0.00039690,-0.00007142,-0.00023090,0.00024639 ,-0.00019576,-0.00001639,-0.00007857,0.00000125,-0.00004675,-0.0000491 5,-0.00004878,-0.00010069,-0.00002055,-0.00003481,0.00005216,-0.000026 05,0.00005693,-0.00000763,0.00000328,0.00003014,-0.00005102,0.00004551 ,-0.00004723,-0.00001318,-0.00000843,0.00000104,0.00000785,-0.00000551 ,0.00000702,-0.00000857,-0.00000430,0.00000665,-0.00000737,0.00000445, -0.00000209,-0.00001152,-0.00003107,0.00005391,0.00004737,0.00000548,- 0.00005770,0.00002007,-0.00004568,0.00007579,0.00000930,0.00211980,-0. 00001764,0.00160785,0.00013380,-0.00956836,0.02101932,0.00499838,0.018 75998,-0.02892570,-0.03584954,-0.10961214,-0.03792705,0.27773958,0.522 91270,-0.00000481,0.00000859,0.00000785,0.00000186,-0.00000202,0.00000 002,-0.00000063,0.00000002,0.,-0.00000014,-0.00000157,-0.00000136,-0.0 0000064,0.00000065,0.00000152,0.00000067,-0.00000335,-0.00000262,-0.00 000030,0.00000022,0.00000041,-0.00000174,0.00000064,0.00000022,0.00000 156,-0.00000145,0.00000021,0.00000263,-0.00000145,-0.00000123,-0.00000 017,0.00000033,0.00000009,-0.00000017,-0.00000170,0.,-0.00000030,0.000 00030,0.00000006,0.00001431,-0.00003827,0.00000937,-0.00003809,0.00005 571,-0.00001278,-0.00001019,0.00000332,0.00003822,-0.00001300,-0.00001 346,-0.00001320,0.00000426,-0.00001157,0.00001145,-0.00000235,0.000001 53,0.00000045,-0.00000698,0.00000061,0.00000553,-0.00000504,0.00000314 ,-0.00000384,0.00000075,-0.00000765,-0.00000048,-0.00001783,-0.0000102 8,-0.00000512,-0.00000005,-0.00000258,0.00000228,-0.00000132,-0.000002 17,0.00000016,-0.00000292,0.00000008,0.00000040,0.00000204,0.00000044, -0.00000076,0.00010466,0.00025624,0.00049876,-0.00095541,0.00023436,0. 00013126,0.00006795,-0.00008603,0.00032365,0.00003293,0.00004570,0.000 00595,-0.00000939,0.00000798,-0.00002629,0.00001592,-0.00000766,-0.000 03403,-0.00001928,0.00000513,0.00002347,0.00002270,0.00005698,-0.00005 702,-0.00000282,-0.00000681,0.00000597,-0.00000334,0.00000747,-0.00000 734,0.00000078,0.00000360,-0.00000430,0.00000437,0.00000277,-0.0000113 0,0.00000573,0.00000832,0.00002966,-0.00008302,-0.00037460,-0.00054059 ,-0.00019089,-0.00023847,-0.00032326,0.00053292,0.00130550,-0.00248646 ,0.00988625,0.02216943,-0.05804438,-0.04943019,-0.06734731,-0.01198134 ,-0.00999181,0.01371132,-0.32203443,0.04724091,0.00495922,0.66026766,- 0.00000623,0.00001010,0.00000541,0.00000179,-0.00000067,-0.00000065,0. 00000017,-0.00000052,-0.00000003,0.00000041,-0.00000096,-0.00000110,-0 .00000090,0.00000065,0.00000088,0.00000154,-0.00000306,-0.00000173,-0. 00000096,0.00000056,0.00000050,-0.00000119,-0.00000035,-0.00000197,0.0 0000158,-0.00000114,0.00000070,0.00000206,-0.00000122,-0.00000115,-0.0 0000116,0.00000039,-0.00000049,-0.00000033,-0.00000135,0.00000023,-0.0 0000006,0.00000007,0.00000030,0.00000302,-0.00002525,0.00000232,0.0000 0812,0.00001181,-0.00001438,0.00006392,-0.00011301,0.00029681,-0.00002 667,-0.00002555,-0.00002579,0.00000259,-0.00000318,0.00001108,-0.00000 264,-0.00000117,-0.00000327,-0.00000640,-0.00000077,0.00000181,-0.0000 0430,-0.00000432,-0.00001237,-0.00000335,0.00000273,0.00001081,0.00002 853,0.00001209,-0.00001243,-0.00000034,-0.00000055,0.00000169,-0.00000 193,-0.00000014,0.00000010,-0.00000231,0.00000014,0.00000026,-0.000001 85,0.00000047,-0.00000259,0.00014118,0.00085601,0.00028894,-0.00055836 ,0.00013805,0.00002723,0.00004042,-0.00003593,0.00020352,0.00003672,0. 00003016,-0.00000026,-0.00001231,0.00000122,-0.00001659,0.00001196,0.0 0000005,-0.00001714,-0.00001719,-0.00000138,0.00001795,0.00000714,0.00 003887,-0.00003693,0.00000085,-0.00000355,0.00000366,-0.00000084,0.000 00425,-0.00000335,0.00000007,0.00000186,-0.00000263,0.00000235,0.00000 107,-0.00000512,-0.00000358,0.00000081,0.00002090,-0.00001660,-0.00014 480,-0.00024378,-0.00011658,-0.00010766,-0.00016925,0.00667244,0.00023 237,-0.00098398,0.00515763,0.00467352,-0.05057777,-0.02606659,-0.02828 740,0.00575379,0.02475787,0.01805027,0.03543200,-0.12292867,-0.0838727 3,0.02783886,0.31290388,0.00000237,-0.00000201,0.00000540,-0.00000048, -0.00000047,0.00000095,-0.00000068,0.00000033,-0.00000049,-0.00000039, -0.00000064,-0.00000003,0.00000002,0.00000004,0.00000075,-0.00000032,- 0.00000076,-0.00000147,-0.00000025,-0.00000016,0.00000016,-0.00000093, 0.00000073,0.00000114,0.00000040,-0.00000045,-0.00000022,0.00000174,-0 .00000084,-0.00000009,0.00000057,0.,0.00000036,0.00000003,-0.00000058, -0.00000020,-0.00000057,0.00000024,-0.00000027,0.00002513,-0.00001465, 0.00002376,-0.00006734,0.00003678,-0.00006633,0.00015185,0.00015105,-0 .00029194,-0.00001387,0.00002830,0.00004071,0.00000944,-0.00000904,-0. 00000419,0.00000358,0.00000055,0.00000350,-0.00000256,0.00000267,0.000 00348,0.00000108,0.00000968,0.00000952,-0.00000540,-0.00001932,-0.0000 1812,-0.00002694,-0.00001396,0.00001616,0.00000148,-0.00000323,0.00000 075,0.00000032,-0.00000243,0.00000012,-0.00000085,0.00000052,0.,0.0000 0361,0.00000228,0.00000038,-0.00000959,-0.00019126,-0.00018664,-0.0008 2403,-0.00001341,0.00003607,0.00007293,-0.00008044,0.00032915,0.000039 97,0.00003624,0.00000105,-0.00000041,0.00000934,-0.00002549,0.00001844 ,-0.00001491,-0.00002970,-0.00002372,-0.00000241,0.00003581,0.00000472 ,0.00007183,-0.00005846,-0.00000102,-0.00000544,0.00000361,-0.00000211 ,0.00000490,-0.00000508,0.00000189,0.00000245,-0.00000249,0.00000196,0 .00000199,-0.00000845,0.00000677,0.00000207,0.00001560,0.00003139,-0.0 0032561,-0.00035204,-0.00016492,-0.00020460,-0.00026097,-0.00263200,0. 00468959,-0.00048622,0.00002920,0.01795812,-0.06439611,-0.02826503,-0. 04755822,0.00729180,0.02218134,0.03125255,0.05577788,-0.08835206,-0.19 415644,0.05515141,0.24306152,0.47984050,-0.00002232,0.00003002,0.00001 675,0.00000567,-0.00000761,0.00000047,-0.00000073,0.00000009,0.0000003 3,0.00000079,-0.00000304,-0.00000416,-0.00000155,0.00000100,0.00000299 ,0.00000270,-0.00000858,-0.00000698,-0.00000077,-0.00000125,0.00000157 ,-0.00000356,0.00000146,-0.00000077,0.00000451,-0.00000289,0.00000126, 0.00000792,-0.00000365,-0.00000596,-0.00000073,0.00000025,0.00000130,- 0.00000077,-0.00000425,0.00000059,-0.00000051,0.00000073,0.00000034,0. 00001930,-0.00010203,-0.00001787,-0.00008529,0.00016121,0.00007505,-0. 00032117,0.00018091,0.00020768,-0.00001176,-0.00007368,-0.00015191,-0. 00002746,-0.00003027,0.00005247,-0.00001667,0.00001185,0.00000325,-0.0 0001454,-0.00000983,0.00000380,0.00000293,0.00000403,0.00000821,-0.000 04295,-0.00000753,-0.00001563,0.00000566,-0.00000138,-0.00000709,-0.00 000414,-0.00000429,0.00000638,-0.00000132,-0.00000144,0.00000178,-0.00 000845,-0.00000210,0.00000328,0.00000691,-0.00000534,-0.00000048,-0.00 097906,-0.00154126,-0.00047615,0.00023745,-0.00022815,-0.00004340,-0.0 0001869,0.00002642,0.00006196,-0.00000694,-0.00001942,-0.00003550,-0.0 0001159,-0.00002067,0.00003140,-0.00001864,0.00002342,-0.00000377,-0.0 0000279,0.00001812,-0.00002350,0.00002130,-0.00002404,-0.00001435,-0.0 0000447,0.00000118,0.00000511,-0.00000200,0.00000548,-0.00000541,-0.00 000111,0.00000504,-0.00000386,0.00000303,0.00000035,-0.00000601,-0.000 00997,0.00003089,0.00003759,0.00007155,0.00008954,-0.00003812,-0.00002 272,0.00003389,0.00001620,-0.00110164,0.00323081,-0.00574693,-0.020887 25,-0.02948230,-0.01251827,0.00568493,0.00681128,-0.00118528,0.0091086 3,0.01877628,-0.04070866,0.06527500,0.10732459,-0.20355896,0.04049215, -0.01297490,0.73242794,-0.00003610,0.00004058,0.00001837,0.00000782,-0 .00001046,0.00000049,-0.00000096,0.00000056,0.00000095,0.00000096,-0.0 0000410,-0.00000559,-0.00000149,0.00000076,0.00000354,0.00000307,-0.00 000969,-0.00000866,-0.00000058,-0.00000246,0.00000217,-0.00000401,0.00 000277,0.00000073,0.00000609,-0.00000315,0.00000116,0.00001071,-0.0000 0551,-0.00000727,-0.00000061,0.00000032,0.00000186,-0.00000070,-0.0000 0548,0.00000056,-0.00000017,0.00000170,0.00000038,0.00003048,-0.000133 43,-0.00004509,-0.00014556,0.00025592,0.00018183,-0.00091722,0.0000899 5,0.00021650,0.00000994,-0.00012209,-0.00028882,-0.00006040,-0.0000538 9,0.00008497,-0.00002578,0.00002992,-0.00000178,-0.00000971,-0.0000160 2,0.00001145,-0.00000339,0.00000716,0.00001587,-0.00003323,-0.00000749 ,-0.00003603,0.00001307,-0.00000449,-0.00001322,-0.00000565,0.00000024 ,0.00000777,-0.00000236,-0.00000228,0.00000321,-0.00001261,-0.00000466 ,0.00000476,0.00001088,-0.00000709,-0.00000219,-0.00099187,-0.00308613 ,-0.00043832,0.00058502,-0.00016357,-0.00000689,-0.00006274,0.00004168 ,-0.00015315,-0.00003443,-0.00000432,-0.00000245,0.00001814,0.00003072 ,0.00000965,-0.00000501,0.00000503,-0.00001503,0.00001197,-0.00000067, -0.00001068,0.00001981,-0.00001981,-0.00002020,0.00000154,-0.00000296, 0.00000352,-0.00000239,0.00000169,-0.00000436,-0.00000185,-0.00000080, -0.00000224,0.00000143,-0.00000024,-0.00000499,-0.00000899,-0.00003081 ,0.00001175,-0.00016251,0.00006458,-0.00018660,0.00005960,0.00008213,0 .00008004,-0.00321760,-0.00418313,-0.02022286,-0.08466639,-0.03020245, -0.01110283,0.02400198,0.01956413,0.00882914,-0.01600794,-0.00988805,- 0.02091634,-0.01269408,-0.03217589,0.02721239,-0.14723426,-0.10927406, -0.06448238,0.32478354,-0.00008963,0.00013764,0.00007361,0.00002410,-0 .00003465,0.00000067,-0.00000462,0.00000051,0.00000084,0.00000400,-0.0 0001344,-0.00001843,-0.00000625,0.00000556,0.00001368,0.00000831,-0.00 003844,-0.00002766,-0.00000200,0.00000373,0.00000073,-0.00001624,0.000 00541,0.00000377,0.00001824,-0.00001561,0.00000276,0.00002951,-0.00001 361,-0.00002255,-0.00000284,0.00000315,0.00000266,-0.00000255,-0.00001 876,0.00000192,-0.00000346,0.00000253,0.00000154,0.00003975,-0.0003683 4,-0.00013196,-0.00021702,0.00062714,0.00047425,-0.00065657,0.00083154 ,0.00058733,0.00001579,-0.00020976,-0.00043789,-0.00008121,-0.00007853 ,0.00017719,-0.00006372,0.00002469,-0.00000031,-0.00006083,-0.00003623 ,0.00002223,-0.00002670,0.00000125,-0.00003465,-0.00009698,0.00001700, 0.00007001,0.00011889,0.00003089,-0.00013089,-0.00001455,-0.00001066,0 .00002591,-0.00001535,-0.00000714,0.00000463,-0.00003166,-0.00000930,0 .00000840,0.00002000,-0.00001103,-0.00000971,-0.00290482,-0.00379783,- 0.00164479,0.00081943,-0.00105110,-0.00005765,-0.00014883,0.00022282,0 .00004194,0.00003518,0.00002438,-0.00000594,-0.00000714,0.00000938,0.0 0000909,-0.00001611,0.00002418,-0.00001181,-0.00001993,0.00002616,-0.0 0002405,0.00004104,-0.00002464,-0.00008777,-0.00000198,-0.00000445,0.0 0000937,-0.00000151,0.00001097,-0.00001251,-0.00000379,0.00000264,-0.0 0000706,0.00000452,0.00000200,-0.00000883,-0.00004193,-0.00005850,0.00 007205,0.00008349,0.00041233,0.00030433,-0.00010440,0.00037047,0.00010 521,-0.00268104,0.00003274,-0.02659278,-0.02475701,-0.10880581,0.01614 589,0.01675686,0.03097421,0.01911902,-0.00972669,-0.01654680,-0.025065 62,-0.02847861,-0.03590926,0.02951170,-0.11673753,-0.21940554,-0.07915 508,0.26776911,0.53116873,0.00003636,-0.00006798,-0.00004314,-0.000011 51,0.00001612,-0.00000225,0.00000269,-0.00000050,-0.00000014,-0.000002 12,0.00000727,0.00000923,0.00000315,-0.00000228,-0.00000745,-0.0000020 0,0.00001913,0.00001543,0.00000014,-0.00000097,-0.00000050,0.00000824, -0.00000327,-0.00000369,-0.00000922,0.00000802,-0.00000106,-0.00001567 ,0.00000656,0.00001236,0.00000114,-0.00000111,-0.00000203,0.00000139,0 .00000952,-0.00000091,0.00000209,-0.00000124,-0.00000060,-0.00002459,0 .00019052,0.00005194,0.00014064,-0.00022070,-0.00009756,-0.00020334,-0 .00022716,-0.00004956,-0.00003919,0.00005759,0.00007921,0.00000454,0.0 0002507,-0.00006020,0.00001938,-0.00000586,-0.00001043,0.00003362,0.00 001553,-0.00000515,-0.00000435,-0.00001301,0.00000742,0.00011141,0.000 02806,-0.00000084,-0.00003458,-0.00001080,0.00004651,0.00000748,0.0000 0705,-0.00001360,0.00000621,0.00000261,-0.00000238,0.00001322,0.000002 19,-0.00000317,-0.00000951,0.00000148,0.00000414,0.00198499,-0.0001076 8,0.00135072,0.00107400,0.00015172,0.00011865,-0.00005560,0.00018773,- 0.00059732,-0.00007341,-0.00007949,0.00005886,-0.00000497,-0.00004508, 0.00003731,-0.00003180,0.00001032,0.00008227,0.00003927,-0.00000060,-0 .00007108,-0.00000712,-0.00013028,0.00016354,0.00000135,0.00001604,-0. 00001182,0.00000525,-0.00001553,0.00001520,0.00000110,-0.00000384,0.00 001023,-0.00000843,-0.00000534,0.00002208,0.00002728,0.00002662,-0.000 04601,-0.00019048,0.00069010,0.00025025,0.00036102,0.00020833,0.000370 91,-0.00809289,-0.01620640,-0.01045316,-0.04467227,-0.02878007,-0.3011 2797,0.03451331,0.05525887,-0.04163400,-0.02176868,-0.02547951,-0.0422 3325,-0.00053328,-0.00727314,0.06291388,-0.02643823,-0.02715796,-0.158 63666,0.01209964,-0.05351455,0.66559269,0.00000522,-0.00000772,-0.0000 0109,-0.00000172,0.00000123,0.00000020,-0.00000031,-0.00000025,-0.0000 0056,-0.00000005,0.00000064,0.00000078,0.00000057,-0.00000039,-0.00000 045,-0.00000122,0.00000240,0.00000257,0.00000065,0.00000092,-0.0000011 7,0.00000030,-0.00000032,0.00000088,-0.00000079,0.00000043,-0.00000026 ,-0.00000144,0.00000066,0.00000049,0.00000052,0.,-0.00000022,0.0000001 3,0.00000067,0.00000015,-0.00000044,-0.00000030,-0.00000041,0.00000335 ,0.00001045,0.00000821,-0.00001552,-0.00000299,-0.00001198,0.00004932, 0.00007883,-0.00015094,0.00000004,0.00001268,0.00002031,0.00000298,0.0 0000131,-0.00000060,0.00000376,-0.00000187,0.00000065,0.00000018,0.000 00151,0.00000086,0.00000391,0.00000156,0.00000731,-0.00000935,0.000000 36,-0.00001245,-0.00001728,-0.00002290,0.00000571,-0.00000045,-0.00000 405,0.00000016,0.00000171,-0.00000064,-0.00000021,0.00000086,0.0000006 2,0.00000013,0.00000189,0.00000035,0.00000071,-0.00013093,-0.00017056, -0.00015345,-0.00000430,-0.00010230,-0.00001793,0.00000044,0.00000201, 0.00000709,0.00001665,-0.00000538,0.00000999,-0.00000381,0.00000555,-0 .00000709,0.00000659,-0.00000639,0.00000276,-0.00000511,-0.00000168,0. 00000667,-0.00000371,0.00000948,0.00000021,-0.00000108,0.00000067,-0.0 0000115,0.00000038,-0.00000055,0.00000066,-0.00000022,-0.00000067,0.00 000051,-0.00000092,-0.00000028,0.00000134,-0.00000095,-0.00000052,-0.0 0000407,0.00005672,0.00001712,0.00006894,-0.00000272,0.00001835,-0.000 00327,-0.00234023,0.00157808,-0.00035958,0.00523055,0.00229418,-0.0036 2605,0.00444814,-0.00273246,-0.00153445,-0.00070043,0.00039759,-0.0003 1434,0.00359831,-0.00527417,-0.00247265,-0.00313026,-0.01161302,0.0115 4278,-0.09153905,-0.08666500,0.06870144,0.08745598,0.00000969,-0.00001 730,-0.00001131,-0.00000303,0.00000448,-0.00000073,0.00000095,0.000000 05,0.00000007,-0.00000050,0.00000197,0.00000255,0.00000057,-0.00000054 ,-0.00000182,-0.00000083,0.00000506,0.00000306,0.00000040,-0.00000110, 0.00000029,0.00000207,-0.00000085,-0.00000086,-0.00000247,0.00000215,- 0.00000009,-0.00000356,0.00000166,0.00000234,0.00000011,-0.00000050,-0 .00000018,0.00000021,0.00000243,-0.00000010,0.00000066,-0.00000040,0.0 0000003,0.00000066,0.00004688,0.00002078,0.00002744,-0.00006492,-0.000 05572,-0.00000175,-0.00011317,0.00003946,-0.00001515,0.00001045,0.0000 2952,0.00000577,0.00000912,-0.00001341,0.00000538,-0.00000231,-0.00000 134,0.00000804,0.00000303,-0.00000413,0.00000543,-0.00000078,0.0000010 8,0.00001025,-0.00000830,-0.00001230,-0.00000086,0.00000691,0.00000984 ,0.00000032,0.00000290,-0.00000294,0.00000175,0.00000144,-0.00000026,0 .00000313,0.00000106,-0.00000046,-0.00000250,0.00000059,0.00000075,0.0 0042610,0.00039191,0.00038759,-0.00001249,0.00016843,0.00001944,0.0000 1006,-0.00000695,-0.00004154,-0.00001688,-0.00000015,0.00000057,0.0000 0604,-0.00000474,0.00000250,-0.00000378,0.00000063,0.00000467,0.000008 31,-0.00000188,-0.00000398,-0.00000504,-0.00000949,0.00001915,0.000001 22,0.00000007,-0.00000150,0.00000044,-0.00000222,0.00000178,0.00000049 ,-0.00000087,0.00000126,-0.00000101,-0.00000061,0.00000163,0.00000791, -0.00000105,-0.00001032,-0.00006349,0.00000566,-0.00004278,0.00003214, -0.00002050,0.00001671,0.00175786,-0.00204482,-0.00082129,0.00099246,0 .00530492,-0.00128360,-0.00242183,0.00284347,-0.00077451,0.00036324,-0 .00030698,-0.00068450,-0.00511123,0.00013911,-0.00253905,-0.00897384,- 0.01085194,0.01545548,-0.08768834,-0.17895099,0.11554825,0.09874466,0. 18430518,0.00000700,-0.00001636,-0.00000888,-0.00000241,0.00000380,-0. 00000040,0.00000070,-0.00000009,0.00000012,-0.00000040,0.00000162,0.00 000196,0.00000057,-0.00000062,-0.00000140,-0.00000047,0.00000489,0.000 00135,0.00000005,-0.00000212,0.00000110,0.00000188,-0.00000080,-0.0000 0155,-0.00000152,0.00000216,0.00000056,-0.00000271,0.00000118,0.000001 25,-0.00000001,-0.00000058,0.00000031,-0.00000001,0.00000183,0.0000000 8,0.00000068,-0.00000032,-0.00000006,0.00000719,0.00002210,0.00001951, -0.00002812,-0.00005728,-0.00006953,-0.00000466,-0.00000176,-0.0000617 7,0.00000046,0.00000592,0.00001571,0.00000350,-0.00000213,-0.00000433, 0.00000493,0.00000001,0.00000369,0.00000456,0.00000067,-0.00000595,0.0 0001170,0.00000037,0.00001868,-0.00003538,0.00000664,-0.00003011,-0.00 002709,-0.00003449,0.00002367,0.00000001,0.00000067,-0.00000138,0.0000 0351,0.00000139,0.00000047,0.00000208,0.00000139,0.00000039,0.00000109 ,-0.00000042,0.00000293,0.00007422,-0.00025994,0.00008704,0.00002271,0 .00006775,0.00000429,0.00000860,-0.00002527,-0.00000272,-0.00001718,-0 .00002359,-0.00002274,-0.00000663,-0.00001406,0.00001655,-0.00000617,0 .00001191,0.00000352,0.00000133,0.00000390,-0.00001271,0.00000645,-0.0 0001279,0.00001485,-0.00000176,0.00000227,0.00000046,-0.00000053,0.000 00090,0.00000026,-0.00000022,0.00000216,-0.00000092,0.00000095,-0.0000 0065,-0.00000109,0.00000148,0.00003158,0.00000637,0.00006639,-0.000015 16,-0.00001034,-0.00000407,-0.00003684,-0.00001313,0.00051705,0.002891 61,-0.00032174,0.01308036,0.02120344,-0.01464418,-0.00220987,-0.001266 93,-0.00514328,-0.00042206,-0.00072085,-0.00037468,-0.00212326,-0.0018 7927,0.00000158,-0.00574791,-0.00940758,0.01155991,0.06740111,0.115210 66,-0.16291582,-0.07199831,-0.12543366,0.16984167,-0.00000640,0.000012 00,0.00000781,0.00000208,-0.00000284,0.00000018,-0.00000069,0.,-0.0000 0009,0.00000034,-0.00000123,-0.00000159,-0.00000049,0.00000028,0.00000 143,0.00000023,-0.00000353,-0.00000269,0.00000010,0.00000064,-0.000000 22,-0.00000147,0.00000037,0.00000109,0.00000158,-0.00000147,0.00000009 ,0.00000261,-0.00000112,-0.00000197,-0.00000003,0.00000026,0.00000026, -0.00000018,-0.00000168,0.00000017,-0.00000063,0.00000019,-0.00000001, 0.00000236,-0.00003439,-0.00001062,-0.00001770,0.00005511,0.00002811,- 0.00001463,0.00007964,0.00003451,0.00000162,-0.00001481,-0.00002799,-0 .00000385,-0.00000607,0.00001328,-0.00000622,0.00000088,0.00000129,-0. 00000739,-0.00000188,0.00000166,-0.00000086,0.00000057,-0.00000407,-0. 00000998,-0.00000116,0.00000619,0.00001000,0.00000622,-0.00001102,-0.0 0000098,-0.00000218,0.00000248,-0.00000165,-0.00000098,0.00000028,-0.0 0000275,-0.00000077,0.00000066,0.00000173,-0.00000081,-0.00000094,-0.0 0021219,-0.00021612,-0.00009913,0.00001317,-0.00004880,0.00000501,-0.0 0001109,0.00001013,0.00002945,0.00000044,0.00000204,-0.00000748,-0.000 00171,-0.00000141,0.00000224,-0.00000188,0.00000405,-0.00000473,-0.000 00244,0.00000517,-0.00000207,0.00000677,-0.00000253,-0.00001389,-0.000 00147,-0.00000050,0.00000159,-0.00000074,0.00000202,-0.00000222,-0.000 00036,0.00000091,-0.00000125,0.00000080,0.00000022,-0.00000217,-0.0000 0395,0.00000045,0.00000911,0.00000929,-0.00000709,-0.00000927,-0.00002 923,0.00001167,-0.00001773,0.00043792,0.00051025,-0.00075635,0.0032335 9,-0.00597892,-0.00110125,-0.00097750,-0.00001154,0.00015428,0.0037259 8,-0.00500701,0.00115312,0.00559912,0.00118713,0.01410754,-0.04988378, -0.01310107,-0.03752643,0.00125708,-0.00099520,-0.01829078,-0.00239861 ,0.00245713,0.00066645,0.04212632,-0.00001238,0.00001887,0.00000977,0. 00000349,-0.00000471,0.00000020,-0.00000039,0.00000011,0.00000038,0.00 000050,-0.00000186,-0.00000253,-0.00000096,0.00000070,0.00000180,0.000 00153,-0.00000556,-0.00000413,-0.00000050,-0.00000010,0.00000062,-0.00 000211,0.00000081,0.00000011,0.00000254,-0.00000190,0.00000041,0.00000 411,-0.00000190,-0.00000319,-0.00000045,0.00000044,0.00000056,-0.00000 039,-0.00000249,0.00000020,-0.00000014,0.00000044,0.00000027,0.0000058 0,-0.00005212,-0.00001664,-0.00003150,0.00007638,0.00005549,-0.0000656 8,0.00007510,0.00005396,0.00000598,-0.00002854,-0.00005206,-0.00000807 ,-0.00000959,0.00002165,-0.00000738,0.00000316,-0.00000004,-0.00000761 ,-0.00000331,0.00000343,-0.00000232,-0.00000118,-0.00000405,-0.0000097 2,-0.00000048,0.00000560,0.00000943,0.00000648,-0.00001354,-0.00000195 ,-0.00000113,0.00000340,-0.00000192,-0.00000080,0.00000062,-0.00000389 ,-0.00000099,0.00000104,0.00000244,-0.00000112,-0.00000146,-0.00033879 ,-0.00036300,-0.00022985,0.00004527,-0.00011686,0.00000279,-0.00000846 ,0.00000395,0.00002260,0.00000358,0.00000216,-0.00000773,-0.00000120,0 .00000318,0.00000153,0.00000021,0.00000268,-0.00000649,-0.00000386,0.0 0000285,0.00000067,0.00000615,0.00000467,-0.00001731,0.00000001,-0.000 00095,0.00000200,-0.00000075,0.00000199,-0.00000213,-0.00000049,0.0000 0103,-0.00000151,0.00000102,0.00000019,-0.00000298,-0.00000585,-0.0000 0107,0.00001043,0.00001108,-0.00000960,-0.00000376,-0.00001539,0.00001 991,-0.00000305,0.00005969,0.00095660,-0.00085634,-0.00564288,-0.00096 096,-0.00131988,-0.00006084,-0.00115559,0.00024600,-0.00511662,-0.0001 9020,0.00262542,0.00340702,0.00567910,0.02187505,-0.01323168,-0.053637 99,-0.01789019,-0.00293978,0.00234905,-0.02407171,0.00260696,-0.000483 97,0.00021686,0.01824317,0.04891991,-0.00001357,0.00002316,0.00001269, 0.00000411,-0.00000546,0.00000037,-0.00000084,0.00000016,0.00000021,0. 00000067,-0.00000236,-0.00000304,-0.00000108,0.00000075,0.00000236,0.0 0000143,-0.00000629,-0.00000459,-0.00000049,0.00000061,0.00000027,-0.0 0000273,0.00000102,0.00000076,0.00000297,-0.00000267,0.00000014,0.0000 0481,-0.00000210,-0.00000336,-0.00000039,0.00000055,0.00000051,-0.0000 0031,-0.00000308,0.00000013,-0.00000061,0.00000047,0.00000020,0.000002 38,-0.00006162,-0.00002063,-0.00002599,0.00008695,0.00005574,0.0000128 5,0.00011023,0.00003326,0.00001012,-0.00002196,-0.00004056,-0.00000464 ,-0.00000937,0.00002007,-0.00000818,0.00000192,0.00000050,-0.00000951, -0.00000368,0.00000340,-0.00000321,-0.00000055,-0.00000635,-0.00000907 ,-0.00000040,0.00001064,0.00001304,0.00000952,-0.00001829,-0.00000159, -0.00000149,0.00000376,-0.00000274,-0.00000118,0.00000065,-0.00000439, -0.00000106,0.00000084,0.00000262,-0.00000030,-0.00000205,-0.00024051, -0.00024711,-0.00021309,0.00003241,-0.00010430,0.00001445,-0.00001330, -0.00000002,0.00003304,-0.00000422,-0.00000388,-0.00001949,-0.00000445 ,-0.00000219,0.00000831,-0.00000312,0.00000893,-0.00000801,-0.00000377 ,0.00000587,-0.00000490,0.00001212,-0.00000255,-0.00002032,-0.00000108 ,-0.00000049,0.00000348,-0.00000150,0.00000359,-0.00000333,-0.00000058 ,0.00000230,-0.00000257,0.00000212,0.00000047,-0.00000409,-0.00000724, 0.00000857,0.00001641,0.00003861,-0.00002008,-0.00000838,-0.00003097,0 .00001425,-0.00001566,0.00044532,0.00093330,-0.00010835,-0.00154998,-0 .00160955,0.00129849,0.00020914,0.00016791,0.00051641,0.00169940,0.003 19188,-0.00012331,-0.00374385,-0.00308986,-0.01442937,-0.03752977,-0.0 1802446,-0.32940445,-0.00044876,0.00068875,-0.00749463,0.00021495,-0.0 0029202,0.00080897,0.04096037,0.01915224,0.34915217,-0.00000464,0.0000 0890,0.00000623,0.00000148,-0.00000217,0.00000022,-0.00000065,0.000000 02,-0.00000010,0.00000034,-0.00000097,-0.00000123,-0.00000025,0.000000 24,0.00000109,0.00000018,-0.00000227,-0.00000187,-0.00000003,0.0000005 3,-0.00000013,-0.00000100,0.00000037,0.00000089,0.00000122,-0.00000117 ,-0.00000004,0.00000197,-0.00000088,-0.00000134,-0.00000002,0.00000026 ,0.00000015,-0.00000007,-0.00000134,0.00000009,-0.00000056,0.00000013, -0.00000003,0.00000303,-0.00002714,-0.00000645,-0.00002028,0.00003950, 0.00001421,0.00002839,0.00006304,-0.00003229,0.00000758,-0.00000476,-0 .00001112,-0.00000152,-0.00000360,0.00000829,-0.00000327,0.00000055,0. 00000014,-0.00000414,-0.00000080,0.00000162,-0.00000052,-0.00000015,-0 .00000118,-0.00000317,-0.00000311,0.00000167,-0.00000139,0.00000350,-0 .00000479,-0.00000041,-0.00000113,0.00000153,-0.00000118,-0.00000061,0 .00000037,-0.00000202,-0.00000057,0.00000027,0.00000156,-0.00000002,-0 .00000119,-0.00014204,-0.00016288,-0.00012028,0.00004372,-0.00007167,0 .00002520,-0.00000813,0.00000920,-0.00001050,-0.00002051,-0.00000031,- 0.00001939,0.00000020,-0.00001288,0.00001572,-0.00001100,0.00001453,-0 .00000194,0.00000353,0.00000508,-0.00001484,0.00001304,-0.00001131,-0. 00000085,-0.00000236,-0.00000047,0.00000161,-0.00000141,0.00000156,-0. 00000227,-0.00000018,0.00000143,-0.00000109,0.00000108,-0.00000001,-0. 00000181,0.00000223,0.00000619,0.00001212,0.00003690,-0.00000898,0.000 01414,-0.00001260,0.00000916,-0.00000599,-0.00073131,0.00060086,0.0000 8969,-0.00047823,0.00046260,0.00064153,0.00535548,-0.00265494,-0.00107 248,0.00151943,-0.00306772,-0.00036785,-0.13294331,-0.12493564,-0.0592 4298,-0.00345615,-0.00921029,-0.00623238,0.00442498,-0.00417412,0.0017 8701,-0.00028430,-0.00040950,-0.00037817,-0.00223503,0.00237126,0.0003 1320,0.13128115,-0.00000675,0.00001197,0.00000594,0.00000202,-0.000002 67,0.00000010,-0.00000033,0.00000009,0.00000012,0.00000031,-0.00000127 ,-0.00000149,-0.00000058,0.00000049,0.00000109,0.00000078,-0.00000319, -0.00000179,-0.00000031,0.00000047,-0.00000005,-0.00000154,0.00000061, 0.00000025,0.00000140,-0.00000149,-0.00000005,0.00000230,-0.00000103,- 0.00000137,-0.00000025,0.00000032,0.00000011,-0.00000010,-0.00000152,- 0.00000002,-0.00000026,0.00000025,0.00000011,-0.00000183,-0.00002818,- 0.00001148,-0.00000056,0.00003827,0.00003027,0.00000318,0.00002562,0.0 0004829,0.00000293,-0.00001177,-0.00001838,-0.00000185,-0.00000345,0.0 0000746,-0.00000364,0.00000090,0.00000001,-0.00000382,-0.00000228,0.00 000132,-0.00000228,0.00000042,-0.00000429,-0.00000157,-0.00000021,0.00 000720,0.00001204,0.00000701,-0.00000943,-0.00000045,0.00000007,0.0000 0141,-0.00000145,-0.00000046,0.00000028,-0.00000198,-0.00000042,0.0000 0021,0.00000054,0.00000009,-0.00000105,-0.00006481,0.00002165,-0.00004 414,-0.00000402,-0.00001419,-0.00000484,-0.00000387,-0.00001241,0.0000 3511,0.00000682,-0.00000470,-0.00000718,-0.00000558,0.00000232,0.00000 057,0.00000346,0.00000077,-0.00000474,-0.00000500,0.00000211,0.0000033 4,0.00000237,0.00000366,-0.00001341,0.00000014,-0.00000003,0.00000202, -0.00000062,0.00000209,-0.00000133,-0.00000047,0.00000134,-0.00000171, 0.00000116,0.00000016,-0.00000257,-0.00000713,0.00000844,0.00000688,0. 00001656,-0.00000913,-0.00001793,-0.00001613,-0.00000025,-0.00000835,0 .00084427,-0.00008215,0.00010077,0.00056286,-0.00015500,0.00023937,-0. 00263815,0.00369477,0.00016403,-0.00099249,0.00234687,0.00073230,-0.12 484518,-0.20202266,-0.07529271,-0.01142598,-0.01093276,-0.00953223,-0. 00429221,0.00090821,0.00365899,-0.00049687,-0.00060585,-0.00047537,0.0 0243030,-0.00059214,-0.00012184,0.13893462,0.20872363,-0.00000422,0.00 000749,0.00000430,0.00000129,-0.00000164,0.00000008,-0.00000031,0.0000 0003,0.00000003,0.00000020,-0.00000084,-0.00000094,-0.00000038,0.00000 023,0.00000081,0.00000040,-0.00000188,-0.00000145,-0.00000014,0.000000 16,0.00000007,-0.00000096,0.00000040,0.00000030,0.00000093,-0.00000096 ,0.00000010,0.00000157,-0.00000067,-0.00000103,-0.00000011,0.00000018, 0.00000012,-0.00000009,-0.00000102,0.00000005,-0.00000023,0.00000015,0 .00000006,-0.00000037,-0.00002228,-0.00000390,-0.00000398,0.00002765,0 .00000582,0.00002435,0.00002772,0.00001450,0.00000361,-0.00000615,-0.0 0001055,-0.00000015,-0.00000268,0.00000604,-0.00000204,0.00000006,0.00 000037,-0.00000290,-0.00000077,0.00000064,-0.00000011,0.00000017,-0.00 000046,-0.00000477,-0.00000089,0.00000134,0.00000219,0.00000099,-0.000 00392,-0.00000053,-0.00000047,0.00000105,-0.00000063,-0.00000030,0.000 00026,-0.00000133,-0.00000021,0.00000028,0.00000082,0.00000021,-0.0000 0054,-0.00001889,-0.00001953,0.00001634,0.00001631,-0.00000592,-0.0000 0294,-0.00000094,-0.00000589,0.00001717,-0.00001186,-0.00002427,-0.000 03395,-0.00001015,-0.00001569,0.00002004,-0.00000902,0.00001731,-0.000 00105,-0.00000014,0.00000989,-0.00001517,0.00001162,-0.00001339,-0.000 00016,-0.00000231,0.00000103,0.00000260,-0.00000197,0.00000227,-0.0000 0223,-0.00000094,0.00000319,-0.00000260,0.00000157,-0.00000071,-0.0000 0376,-0.00000615,0.00003200,0.00001838,0.00002652,-0.00001312,-0.00002 793,-0.00001534,-0.00001080,-0.00001194,0.00007249,0.00017047,0.000100 34,0.00029124,0.00049036,-0.00096072,-0.00055933,0.00066534,-0.0054880 3,-0.01831605,-0.02413629,-0.00678525,-0.05927003,-0.07523292,-0.09884 107,0.01172189,0.01527101,0.01152167,0.00139011,0.00304082,-0.00183617 ,0.00054963,0.00075904,0.00036765,-0.00013882,-0.00078875,0.00092051,0 .06459272,0.08092278,0.10004847,-0.00000963,0.00002058,0.00001167,0.00 000331,-0.00000499,0.00000054,-0.00000101,0.,0.,0.00000066,-0.00000196 ,-0.00000273,-0.00000067,0.00000069,0.00000201,0.00000050,-0.00000550, -0.00000365,-0.00000007,0.00000090,-0.00000030,-0.00000218,0.00000076, 0.00000123,0.00000249,-0.00000234,0.00000012,0.00000383,-0.00000149,-0 .00000275,-0.00000019,0.00000048,0.00000018,-0.00000017,-0.00000254,0. 00000015,-0.00000083,0.00000035,0.00000009,-0.00000577,-0.00005042,-0. 00002368,-0.00001169,0.00006669,0.00006375,0.00001769,0.00006393,0.000 00705,0.00001211,-0.00001051,-0.00002630,-0.00000394,-0.00000563,0.000 01357,-0.00000550,0.00000114,-0.00000020,-0.00000668,-0.00000207,0.000 00304,-0.00000270,-0.00000083,-0.00000418,-0.00000546,0.00000006,0.000 00828,0.00001042,0.00000613,-0.00001359,-0.00000091,-0.00000127,0.0000 0243,-0.00000196,-0.00000098,0.00000044,-0.00000321,-0.00000096,0.0000 0046,0.00000168,-0.00000013,-0.00000176,-0.00018305,-0.00009610,-0.000 10763,0.00003696,-0.00009906,-0.00004177,-0.00002270,-0.00000531,0.000 03421,-0.00000874,-0.00000098,-0.00002126,0.,-0.00001167,0.00000958,-0 .00000576,0.00001649,-0.00000515,-0.00000130,0.00001139,-0.00000988,0. 00001142,-0.00000464,-0.00001087,-0.00000401,-0.00000141,0.00000220,-0 .00000200,0.00000218,-0.00000350,-0.00000142,0.00000090,-0.00000237,0. 00000031,-0.00000090,-0.00000381,-0.00000458,0.00000549,0.00001369,0.0 0005934,0.00000385,0.00000862,-0.00002312,0.00001442,-0.00000913,0.000 42032,0.00019970,0.00091915,0.00289104,-0.00519138,-0.00243464,-0.0040 6109,-0.01152614,0.01199964,-0.09674068,-0.08922492,0.07273378,0.00566 466,0.00327857,-0.00378307,0.00495105,-0.00295671,-0.00152312,-0.00064 591,0.00062439,-0.00047093,-0.00072583,0.00048618,0.00016175,0.0001640 2,0.00010046,-0.00021926,-0.00237602,0.00221411,0.00056214,0.09299873, -0.00001610,0.00002842,0.00001669,0.00000462,-0.00000704,0.00000058,-0 .00000073,0.00000017,0.00000017,0.00000063,-0.00000301,-0.00000365,-0. 00000147,0.00000141,0.00000259,0.00000159,-0.00000892,-0.00000430,-0.0 0000039,0.00000111,-0.00000015,-0.00000354,0.00000115,0.00000064,0.000 00351,-0.00000327,0.00000028,0.00000612,-0.00000288,-0.00000373,-0.000 00040,0.00000077,0.00000016,-0.00000044,-0.00000370,0.00000015,-0.0000 0049,0.00000071,0.00000025,0.00000532,-0.00007006,-0.00002776,-0.00004 590,0.00009584,0.00006575,0.00006825,0.00011634,-0.00001432,0.00001828 ,-0.00001578,-0.00003523,-0.00000217,-0.00000988,0.00002047,-0.0000093 7,0.00000189,0.00000139,-0.00001047,-0.00000509,0.00000282,-0.00000270 ,0.00000171,-0.00000610,-0.00000975,-0.00000546,0.00001284,0.00001417, 0.00001167,-0.00002014,-0.00000181,-0.00000136,0.00000397,-0.00000309, -0.00000115,0.00000074,-0.00000498,-0.00000101,0.00000086,0.00000275,0 .00000039,-0.00000259,-0.00020530,-0.00019625,-0.00030254,0.00004311,- 0.00012055,0.00006434,-0.00001538,0.00000031,0.00003346,-0.00000838,-0 .00000387,-0.00002186,-0.00000280,-0.00000019,0.00000931,-0.00000118,0 .00001188,-0.00001141,-0.00000503,0.00000715,-0.00000378,0.00001514,0. 00000257,-0.00002473,-0.00000060,-0.00000170,0.00000353,-0.00000157,0. 00000341,-0.00000399,-0.00000116,0.00000230,-0.00000303,0.00000111,-0. 00000077,-0.00000798,-0.00000981,0.00000840,0.00001904,0.00001903,-0.0 0002662,-0.00001635,-0.00003724,0.00001678,-0.00001854,0.00005624,0.00 075761,0.00128300,-0.00556838,0.00011636,-0.00234141,-0.00950401,-0.01 102800,0.01526335,-0.08919600,-0.17115947,0.11256944,0.00118354,0.0055 2025,-0.00288840,-0.00285897,0.00345884,-0.00066796,0.00039279,-0.0004 3547,-0.00070115,0.00054219,-0.00037962,0.00002882,-0.00000498,0.00014 278,-0.00021422,0.00229042,-0.00092071,0.00019210,0.10030133,0.1755417 9,0.00000012,0.00000038,0.00000071,-0.00000009,-0.00000031,0.00000004, 0.00000010,-0.00000002,0.00000003,0.,0.00000005,-0.00000003,-0.0000000 1,0.00000006,-0.00000007,0.,-0.00000049,-0.00000014,0.00000005,0.,0.00 000002,0.00000011,-0.00000009,-0.00000003,-0.00000002,0.00000008,0.000 00012,0.00000009,-0.00000011,-0.00000026,0.00000002,0.00000001,0.,-0.0 0000008,0.00000003,0.00000005,0.00000011,0.00000001,0.00000002,-0.0000 0031,-0.00000027,-0.00000244,-0.00000560,-0.00000087,0.00000697,0.0000 0741,-0.00000286,-0.00001924,0.00000204,0.00000355,0.00000069,0.000000 38,-0.00000013,-0.00000032,0.00000003,0.00000009,0.00000027,-0.0000000 1,-0.00000008,-0.00000030,0.00000032,0.00000015,0.00000063,0.00000002, -0.00000163,-0.00000002,-0.00000003,0.00000033,0.00000066,-0.00000018, -0.00000021,0.00000003,0.00000014,0.00000011,-0.00000005,0.00000017,0. 00000004,0.00000009,-0.00000002,0.00000003,0.00000016,0.00002474,-0.00 002219,-0.00006035,0.00002657,-0.00001624,0.00000641,-0.00000404,0.000 00903,-0.00000071,0.00001415,0.00000717,0.00001234,0.00000461,0.000009 67,-0.00000943,0.00000158,-0.00000553,-0.00000071,0.00000004,-0.000003 55,0.00000503,-0.00000358,0.00000529,-0.00000161,0.00000110,-0.0000005 3,-0.00000109,0.00000078,-0.00000093,0.00000055,-0.00000007,-0.0000011 4,0.00000068,-0.00000102,-0.00000043,0.00000009,0.00000008,-0.00001179 ,-0.00000353,-0.00000970,0.00001235,0.00001318,0.00000652,0.00001053,0 .00000947,-0.00036254,-0.00024360,0.00053957,-0.00216630,-0.00201822,0 .00023228,-0.00615571,-0.00915114,0.01106540,0.07269155,0.11272589,-0. 16496142,0.01454160,0.02178211,-0.01428856,-0.00192967,-0.00134028,-0. 00499585,-0.00048225,-0.00068662,-0.00056742,0.00013734,0.00006079,0.0 0006507,0.00066381,0.00107841,-0.00079459,0.00007881,-0.00043995,0.001 32811,-0.07776649,-0.12181903,0.17172043,0.00002567,-0.00004011,-0.000 01956,-0.00000665,0.00000916,-0.00000046,0.00000040,-0.00000035,-0.000 00041,-0.00000088,0.00000437,0.00000482,0.00000282,-0.00000162,-0.0000 0354,-0.00000268,0.00001166,0.00000578,0.00000082,0.00000010,-0.000000 70,0.00000483,-0.00000157,0.00000075,-0.00000510,0.00000406,-0.0000009 7,-0.00000855,0.00000409,0.00000529,0.00000061,-0.00000080,-0.00000040 ,0.00000066,0.00000519,-0.00000022,0.00000024,-0.00000115,-0.00000044, 0.00000404,0.00010473,0.00002881,-0.00000591,-0.00013671,-0.00005539,- 0.00007324,-0.00003938,-0.00030850,0.00000262,0.00006022,0.00006523,0. 00000086,0.00001628,-0.00002835,0.00001019,-0.00000474,-0.00000204,0.0 0001444,0.00000701,-0.00000490,0.00000231,-0.00000109,0.00000734,0.000 02354,-0.00000154,-0.00000769,-0.00001824,-0.00000828,0.00002307,0.000 00232,0.00000163,-0.00000562,0.00000361,0.00000153,-0.00000121,0.00000 663,0.00000098,-0.00000157,-0.00000301,-0.00000046,0.00000285,-0.00017 806,-0.00034226,-0.00033919,-0.00038406,-0.00019507,0.00033975,-0.0004 9976,0.00000701,-0.00021623,-0.00022434,0.00014296,-0.00009859,0.00009 781,0.00016465,-0.00026295,0.00012246,-0.00018139,0.00001068,-0.000004 92,-0.00009004,0.00015754,-0.00007445,0.00013789,-0.00002308,0.0000258 4,-0.00002830,-0.00002561,0.00001807,-0.00002265,0.00001805,0.00001183 ,-0.00003576,0.00002640,-0.00001807,0.00000856,0.00004679,-0.00003476, -0.00038138,-0.00035926,-0.00011740,0.00002817,0.00034219,0.00010697,0 .00012411,0.00001169,-0.00250259,0.00090312,0.00044320,0.00612415,0.00 210963,0.01419946,-0.05054119,-0.01384212,-0.03631926,0.00191627,-0.00 068142,-0.01856895,0.00284570,-0.00597315,-0.00132296,-0.00110258,-0.0 0021494,0.00025932,0.00328648,-0.00488974,0.00126997,0.00037780,-0.000 11050,0.00072001,-0.00069006,0.00060403,0.00003186,-0.00004963,-0.0000 4982,-0.00089438,-0.00221073,0.00256246,0.00057965,0.04344608,0.000016 30,-0.00002869,-0.00001660,-0.00000569,0.00000488,-0.00000008,0.000001 53,0.00000023,-0.00000012,-0.00000024,0.00000347,0.00000324,0.00000156 ,-0.00000087,-0.00000428,-0.00000215,0.00000595,0.00000693,0.00000034, -0.00000053,-0.00000126,0.00000437,-0.00000152,-0.00000091,-0.00000350 ,0.00000372,-0.00000058,-0.00000574,0.00000290,0.00000422,0.00000040,- 0.00000066,-0.00000078,0.00000030,0.00000380,-0.00000021,0.00000091,-0 .00000025,-0.00000011,0.00000757,0.00009423,-0.00001325,-0.00004777,-0 .00015130,0.00006939,-0.00008245,-0.00019410,-0.00009340,0.00000234,0. 00002910,0.00005615,0.00000503,0.00001563,-0.00003065,0.00001069,-0.00 000164,-0.00000241,0.00001190,0.00000208,-0.00000049,-0.00000740,-0.00 000061,-0.00000295,0.00001523,0.00000673,0.00000493,0.00000518,-0.0000 0591,0.00000142,0.00000234,0.00000272,-0.00000391,0.00000166,0.0000011 0,-0.00000130,0.00000584,0.00000082,-0.00000168,-0.00000472,-0.0000003 3,0.00000275,0.00009931,0.00051327,-0.00023059,-0.00052937,0.00034373, 0.00013195,-0.00000143,-0.00008320,0.00003306,-0.00028702,0.00036765,0 .00000552,0.00011198,-0.00006342,-0.00003308,0.00000177,-0.00006193,0. 00002733,0.00002036,-0.00001202,0.00003311,-0.00000691,-0.00003942,-0. 00001031,0.00001341,-0.00001172,-0.00000250,0.00000836,-0.00000170,0.0 0000670,0.00000828,-0.00001817,0.00000643,0.00000276,0.00001296,0.0000 1133,-0.00008788,-0.00025544,-0.00034713,-0.00003628,-0.00001042,-0.00 014448,-0.00001005,-0.00006512,-0.00004424,0.00311165,0.00000960,0.000 99441,0.00271228,0.00447113,0.02062648,-0.01270390,-0.05337744,-0.0171 7603,-0.00306347,0.00264434,-0.02416830,-0.00595594,-0.00056741,-0.000 76281,0.00002527,-0.00088372,-0.00001776,-0.00503582,-0.00058035,0.002 52168,0.00002355,0.00026216,0.00105927,0.00063523,-0.00028958,-0.00008 398,-0.00013291,-0.00005652,-0.00113046,0.00258136,-0.00066760,0.00022 914,0.01889682,0.04912545,-0.00000254,0.00000257,0.00000515,0.00000058 ,0.00000003,-0.00000009,-0.00000054,-0.00000003,0.00000008,0.00000020, -0.00000042,-0.00000046,0.00000019,0.00000005,0.00000080,0.00000040,0. 00000031,-0.00000238,-0.00000017,-0.00000014,0.00000039,-0.00000048,0. 00000044,0.00000089,0.00000054,-0.00000100,0.00000019,0.00000100,-0.00 000057,-0.00000138,0.,0.00000014,0.00000025,-0.00000014,-0.00000088,0. 00000009,-0.00000051,-0.00000012,0.00000007,0.00000848,-0.00002656,0.0 0000905,-0.00001871,0.00001960,-0.00002765,0.00014278,0.00004617,0.000 13216,-0.00001296,-0.00002182,-0.00002286,0.00000737,-0.00000803,0.000 00775,-0.00000318,0.00000214,0.00000321,-0.00000456,-0.00000205,-0.000 00161,0.00000372,0.00000372,0.00000228,-0.00000182,-0.00000270,-0.0000 0796,-0.00000450,-0.00000181,0.00000239,-0.00000075,-0.00000075,0.0000 0116,-0.00000008,-0.00000039,0.00000040,-0.00000167,0.00000024,0.00000 077,0.00000071,0.00000088,-0.00000078,0.00017550,0.00016920,0.00060288 ,0.00022268,0.00007963,-0.00008059,-0.00054604,-0.00012634,0.00026374, -0.00038328,0.00003732,-0.00052304,-0.00000050,-0.00006936,-0.00010275 ,-0.00002806,0.00004402,0.00000448,0.00005324,0.00003580,-0.00010314,0 .00010257,-0.00022074,0.00006894,0.00000744,-0.00001789,0.00000353,0.0 0000873,0.00000662,-0.00000296,0.00000513,-0.00000626,0.00000365,0.000 00649,0.00001384,0.00000305,-0.00038269,-0.00025464,-0.00017096,0.0001 1979,0.00002612,-0.00027617,-0.00002966,-0.00004754,-0.00007057,-0.000 64803,-0.00123948,-0.00033534,-0.00306053,-0.00199936,-0.01419923,-0.0 3603163,-0.01706237,-0.33132238,-0.00046144,0.00049283,-0.00707132,-0. 00156080,-0.00136232,0.00136769,0.00023326,0.00008879,0.00056427,0.001 48408,0.00308975,-0.00006058,-0.00024526,-0.00021442,-0.00068182,0.000 04767,-0.00008309,-0.00008682,0.00004724,0.00012774,-0.00040474,0.0002 3402,-0.00025214,0.00081589,0.04045106,0.01836997,0.35165787,-0.000457 91,0.00059301,0.00027495,0.00012694,-0.00019333,0.00001692,-0.00000754 ,0.00000660,0.00001852,0.00001701,-0.00004575,-0.00009786,-0.00002092, 0.00002352,0.00003486,0.00001389,0.00009996,-0.00019813,-0.00002179,0. 00004575,0.00008811,-0.00001641,0.00009987,0.00003178,0.00013509,-0.00 002903,0.00004583,0.00015011,-0.00007577,-0.00009538,-0.00001423,0.000 01347,0.00001213,-0.00001260,-0.00008391,0.00000920,-0.00000088,0.0000 2309,0.00000939,0.00078394,-0.00131612,-0.00097458,-0.00483090,0.00155 074,0.00145095,0.00270643,0.00398641,0.00525066,0.00133783,-0.00123338 ,-0.00165430,-0.00006754,-0.00020342,0.00050998,-0.00033762,0.00008677 ,0.00000835,-0.00047638,-0.00033519,0.00028437,-0.00089677,0.00026844, -0.00091649,-0.00111829,-0.00046155,0.00343172,-0.00236537,-0.00047934 ,-0.00140504,-0.00004944,-0.00001322,0.00017672,-0.00018644,-0.0001060 7,-0.00003140,-0.00015972,-0.00003969,0.00001038,0.00002131,0.00002530 ,-0.00011921,-0.02410301,0.05548713,-0.03529391,0.00316289,-0.00636296 ,-0.00768802,-0.00212985,0.00271307,0.00149337,-0.00011547,0.00019286, -0.00029055,-0.00001910,0.00001576,0.00008834,-0.00004960,0.00020283,- 0.00027927,-0.00039485,0.00029506,-0.00006630,0.00065970,0.00028963,-0 .00155398,-0.00001428,-0.00003592,0.00014029,-0.00004809,0.00013795,-0 .00018945,-0.00001022,0.00005328,-0.00008073,0.00005481,0.00001933,-0. 00015848,-0.00028717,-0.00007206,0.00045943,-0.00028916,0.00061461,0.0 0008205,-0.00087062,0.00113313,0.00007193,-0.11645851,0.11419862,-0.04 218523,0.01751259,-0.01216146,-0.00078148,0.00141769,0.00008480,-0.000 35622,-0.00156905,0.00042066,-0.00115663,-0.00062672,-0.00108018,0.000 48675,-0.00024912,0.00113319,0.00063587,-0.00002398,-0.00261275,-0.001 23118,0.00007279,-0.00053035,0.00022614,-0.00006384,0.00002328,-0.0001 1949,0.00007662,-0.00016506,0.00000950,-0.00017155,-0.00000078,0.00010 120,0.00032359,-0.00039449,0.00009000,0.12775839,-0.00017779,0.0012330 6,0.00029123,0.00013759,-0.00025120,0.00002473,-0.00003486,0.00000630, 0.00000943,0.00004580,-0.00005939,-0.00011083,-0.00001086,0.00002297,0 .00005426,0.00033711,-0.00080106,-0.00019967,0.00009004,0.00002200,-0. 00018677,-0.00014546,-0.00005715,0.00012148,0.00000563,-0.00014721,-0. 00008944,0.00004554,0.00004522,-0.00005278,-0.00000255,0.00001981,-0.0 0000372,0.00001497,-0.00005220,-0.00000680,-0.00003476,0.00000653,-0.0 0000121,-0.00314146,0.00068887,-0.00279143,0.00618605,-0.00167244,0.00 387950,-0.00395373,-0.00772380,-0.00620037,0.00050394,0.00217469,0.002 54539,0.00037341,0.00057633,-0.00128472,0.00021383,-0.00027027,-0.0000 2550,-0.00002275,-0.00013847,0.00014006,-0.00097258,0.00011818,-0.0011 8171,0.00000717,0.00011378,0.00252242,0.00068051,0.00004920,-0.0018377 7,0.00007095,0.00007227,-0.00001994,-0.00012810,-0.00003006,-0.0000810 7,0.00013611,0.00003021,-0.00009102,-0.00022658,0.00005405,0.00003385, 0.05233411,-0.02738245,0.04815107,-0.00102170,0.01127967,-0.00025207,0 .00104518,-0.00140182,-0.00153882,0.00019499,-0.00014324,0.00064415,0. 00009223,0.00002147,-0.00013747,0.00006595,-0.00031413,0.00039078,0.00 035860,-0.00032634,0.00011997,-0.00073702,-0.00009284,0.00146726,0.000 02552,0.00006726,-0.00019523,0.00006175,-0.00016987,0.00020685,0.00002 267,-0.00008261,0.00011253,-0.00007856,-0.00003211,0.00022695,0.000447 41,-0.00019108,-0.00075590,0.00000668,-0.00053506,-0.00004280,0.001620 01,-0.00318714,0.00011018,0.10849709,-0.52072535,0.10902545,-0.0000157 7,-0.06068340,0.00896642,-0.00141048,-0.00003211,-0.00736880,-0.003183 55,-0.00070705,0.00030491,-0.00040166,-0.00109463,0.00031439,-0.001321 81,0.00089586,-0.00031391,0.00112652,-0.00153375,0.00525743,0.00078540 ,0.00030750,-0.00109320,-0.00017502,-0.00031256,-0.00042248,0.00011046 ,-0.00032225,-0.00018517,-0.00075555,-0.00071001,-0.00016880,0.0012902 3,-0.00064173,0.00033567,-0.15628756,0.61148959,-0.00040347,0.00114651 ,0.00067676,0.00021166,-0.00027974,0.00002348,-0.00003760,0.00000753,0 .00001591,0.00002475,-0.00011384,-0.00013898,-0.00006230,0.00003316,0. 00012945,-0.00003084,-0.00041909,-0.00044834,-0.00001877,0.00003457,-0 .00009152,-0.00017746,0.00008617,0.00005753,0.00014068,-0.00013008,0.0 0003754,0.00021110,-0.00006230,-0.00016601,-0.00001562,0.00001485,0.00 002980,-0.00001712,-0.00012730,0.00001126,-0.00002528,0.00002099,0.000 00950,-0.00069697,-0.00247526,-0.00088959,0.00083153,0.00361420,0.0003 8890,0.00539871,0.00394277,-0.00113922,0.00084823,-0.00009616,-0.00023 116,0.00011968,-0.00025867,0.00052187,-0.00003739,-0.00002065,0.000185 12,-0.00008839,0.00005566,-0.00021618,0.00085923,0.00005406,0.00083000 ,-0.00017358,0.00000120,-0.00176170,-0.00039620,-0.00005288,0.00105666 ,-0.00004622,-0.00005865,0.00001639,0.00008431,0.00001861,0.00005991,- 0.00006627,0.00000860,0.00003922,0.00014917,0.00001791,0.00002886,-0.0 3420305,0.04626348,-0.01142612,-0.00487595,-0.00756402,0.00172550,-0.0 0036853,0.00065724,0.00104700,0.00009168,0.00011696,-0.00032404,-0.000 04027,0.00001277,0.00005383,-0.00002226,0.00014421,-0.00022075,-0.0001 7226,0.00012811,-0.00005605,0.00034808,0.00016155,-0.00075403,0.000020 16,-0.00006577,0.00008618,-0.00004001,0.00008306,-0.00010435,-0.000011 77,0.00004066,-0.00006145,0.00003885,0.00001348,-0.00011244,-0.0001942 4,-0.00013401,0.00031484,0.00009166,0.00049474,0.00009782,-0.00139424, 0.00298812,-0.00046856,-0.04513726,0.11518686,-0.11660390,0.00112762,- 0.00147287,0.02017344,-0.00037775,-0.00239505,-0.00175056,-0.00071982, -0.00095810,0.00039445,-0.00059847,-0.00064046,0.00106550,0.00139462,0 .00101923,0.00107569,-0.00002382,-0.00074100,-0.00339196,-0.00037450,- 0.00019739,0.00140705,0.00016954,0.00003922,-0.00002305,-0.00009108,-0 .00006041,0.00005326,-0.00024797,-0.00009955,-0.00010654,-0.00017350,0 .00008819,0.00005167,0.08132593,-0.15726539,0.11296936,0.00058399,0.00 009509,0.00039876,-0.00009660,0.00018320,0.00001746,0.00001277,-0.0000 0447,-0.00000464,-0.00000118,0.00002328,0.00006473,0.00000929,-0.00000 156,-0.00002453,0.00010234,-0.00006255,0.00000720,-0.00000823,-0.00000 334,-0.00000806,-0.00000664,-0.00001316,-0.00000434,-0.00000625,0.0000 0400,0.00000047,-0.00007657,0.00006903,0.00007546,0.00000575,0.0000002 1,-0.00001376,0.00000916,0.00004868,-0.00002225,0.00000260,-0.00000730 ,0.00000213,-0.00083118,0.00052771,0.00170687,-0.01172518,0.01222650,- 0.01717944,-0.08812579,0.03787186,-0.08928686,0.00646240,-0.01053374,0 .02250103,0.00016949,-0.00077521,0.00282725,0.00022426,-0.00017112,-0. 00028363,0.00011625,-0.00012310,0.00009339,0.00011722,0.00019120,0.001 08855,-0.00359366,-0.00164765,0.00110870,0.00000432,-0.00008885,-0.000 09280,-0.00026914,-0.00003974,0.00020551,-0.00004547,0.00006224,-0.000 03913,0.00001436,0.00004843,-0.00002616,-0.00054316,0.00013461,-0.0004 9854,-0.01260395,0.00116255,-0.01848156,0.00010314,0.00129199,0.000540 28,0.00026659,-0.00019236,-0.00020033,0.00028154,0.00003093,-0.0000899 0,0.00009559,-0.00008669,0.00040282,-0.00024460,0.00018098,0.00002577, 0.00006043,0.00008156,-0.00028200,0.00013691,-0.00019523,0.00029824,-0 .00003953,0.00001881,0.00000447,-0.00001237,0.00000417,-0.00000236,-0. 00002381,0.00001990,-0.00002016,0.00001555,-0.00000485,-0.00001732,-0. 00049957,-0.00015543,0.00006557,-0.00009787,0.00012936,0.00005955,0.00 026905,0.00005333,0.00022810,0.00096303,-0.00199801,-0.00106996,-0.000 50440,0.00027973,-0.00014978,-0.00000196,0.00001107,-0.00012873,-0.000 01558,-0.00007571,-0.00003111,-0.00003678,-0.00004186,0.00002150,0.000 04895,-0.00002279,-0.00003678,-0.00007668,-0.00019464,0.00002171,-0.00 002168,0.00002256,0.00000821,-0.00001422,-0.00001614,-0.00001971,-0.00 001395,-0.00000299,-0.00000205,-0.00001275,-0.00002398,-0.00000206,-0. 00003449,0.00001639,-0.00000389,-0.00042807,-0.00033691,-0.00031406,0. 10854734,-0.00081864,0.00008230,-0.00082331,0.00018151,-0.00035324,0.0 0001601,-0.00002281,-0.00000480,-0.00000306,0.00000186,-0.00003232,-0. 00014235,-0.00000357,0.00000440,0.00002557,-0.00016418,0.00003593,-0.0 0003248,0.00000189,0.00000943,0.00001355,0.00002501,0.00002495,-0.0000 0102,0.00003733,-0.00000160,-0.00000171,0.00011321,-0.00005398,-0.0000 9280,-0.00001257,0.00000565,0.00001856,-0.00000825,-0.00006781,0.00002 516,-0.00000633,0.00000917,-0.00000003,0.00078706,-0.00112723,-0.00170 120,0.01372892,-0.01223669,0.01870210,0.04436529,-0.08293245,0.0875614 0,0.00334855,-0.00281470,0.00897055,0.00075755,0.00047117,0.00066175,- 0.00036776,-0.00012650,-0.00001598,-0.00017972,0.00005714,-0.00037586, 0.00068831,0.00027684,0.00036848,-0.00184962,-0.00010096,0.00082648,0. 00002670,-0.00003223,-0.00004897,-0.00009550,-0.00012807,0.00005791,-0 .00002646,0.00000782,-0.00004460,0.00000059,-0.00003570,0.00000820,-0. 00058449,0.00014160,-0.00045570,-0.01995188,0.00385005,-0.02815761,-0. 00059235,0.00040579,-0.00215097,-0.00009753,-0.00052621,0.00029139,-0. 00045982,-0.00035579,0.00038629,-0.00000047,-0.00006263,0.00015558,-0. 00011034,0.00013586,-0.00005688,-0.00002333,0.00000535,-0.00018530,0.0 0029532,-0.00007689,0.00006565,-0.00002485,0.00003231,0.00002417,-0.00 003100,0.00001843,-0.00003403,-0.00000237,0.00002497,-0.00002528,0.000 02984,0.00000816,-0.00004410,-0.00018202,0.00003985,-0.00002223,-0.000 00187,0.00025847,0.00012469,0.00001228,-0.00042844,-0.00025410,0.00115 023,-0.00594603,-0.00086199,-0.00127680,0.00049183,0.00003993,-0.00006 028,-0.00003493,-0.00026157,0.00006745,-0.00010049,0.00002220,-0.00004 037,-0.00002486,-0.00003885,0.00004682,-0.00010958,-0.00003540,-0.0000 7063,-0.00011494,0.00011195,-0.00003384,0.00003644,-0.00001091,-0.0000 1366,-0.00001945,-0.00002174,-0.00001834,0.00000160,-0.00000237,-0.000 01948,-0.00002957,-0.00000198,-0.00005967,0.00001766,0.00002953,0.0006 2424,0.00173228,0.00040053,-0.03731378,0.09851875,-0.00039373,0.000179 91,-0.00040486,0.00006809,-0.00014479,0.00000504,-0.00001256,-0.000007 27,-0.00000416,0.00000257,-0.00003402,-0.00006929,-0.00000946,0.000019 64,0.00003907,-0.00003812,-0.00003394,-0.00005423,-0.00000764,0.000000 59,0.00001530,-0.00004550,0.00001738,0.00000026,0.00002471,-0.00002971 ,0.00000702,0.00004904,-0.00001111,-0.00004622,-0.00000483,0.00000320, 0.00001137,-0.00000046,-0.00003417,0.00001250,-0.00000324,0.00000549,- 0.00000042,-0.00020089,-0.00076698,-0.00025123,0.00391646,-0.00119897, 0.00834800,-0.08469968,0.07647966,-0.21995417,-0.00431980,0.01045210,- 0.01990194,-0.00250902,-0.00165272,0.00112332,0.00038960,-0.00037445,- 0.00025148,0.00008549,0.00000295,0.00034106,-0.00048888,-0.00036258,-0 .00081524,0.00316253,0.00162580,-0.00024331,-0.00005466,0.00000317,0.0 0020739,0.00023442,0.00006158,-0.00016416,0.00001909,0.00010559,0.0000 8597,-0.00003156,0.00000500,0.00002102,0.00039583,0.00033787,0.0010220 5,-0.01312050,-0.00079682,-0.01512673,-0.00090384,0.00084367,0.0003279 8,0.00000555,0.00006626,0.00074624,0.00040922,0.00033324,-0.00026163,0 .00007429,0.00000350,0.00005993,-0.00008685,0.00004693,-0.00001988,0.0 0004595,0.00002594,-0.00011917,0.00006388,-0.00022795,0.00013098,0.000 00069,-0.00001610,0.00000283,0.00001233,0.00001747,0.00000317,-0.00000 413,0.00000032,-0.00000544,0.00000222,-0.00000246,-0.00000559,0.000089 20,0.00014186,-0.00001505,0.00016971,0.00016191,-0.00000332,0.00027202 ,-0.00024073,-0.00044117,0.00231360,-0.00296862,-0.00003991,-0.0004535 9,0.00025535,-0.00002542,-0.00002649,-0.00001059,-0.00009316,0.0000039 1,-0.00009139,-0.00004783,-0.00003180,-0.00003861,0.00002142,0.0000338 0,-0.00001648,-0.00002637,-0.00007020,-0.00013501,0.00003403,-0.000013 91,0.00001977,0.00000329,-0.00001058,-0.00001406,-0.00001632,-0.000015 99,0.00000026,-0.00000259,-0.00001040,-0.00002229,-0.00000256,-0.00003 475,0.00003324,-0.00000799,-0.00002572,0.00084508,0.00030839,0.0947718 1,-0.08212128,0.24560917,-0.00673398,0.00759337,0.00219541,0.00130968, -0.00227732,0.00064518,0.00013996,0.00044181,0.00012980,0.00046431,0.0 0004999,-0.00135173,0.00012271,-0.00029777,-0.00148782,-0.00240215,-0. 00161829,-0.00083185,-0.00004371,0.00048222,-0.00033235,0.00235341,0.0 0070529,-0.00038636,0.00181072,0.00088786,-0.00028496,0.00157086,-0.00 063725,-0.00082735,-0.00001116,0.00030263,-0.00011729,-0.00002931,-0.0 0091376,-0.00006885,0.00016064,0.00032729,0.00002568,-0.02508589,-0.05 705653,0.02844698,-0.39221771,-0.10528494,0.22751816,-0.03690438,-0.00 196292,0.03123059,-0.00011251,0.00859464,0.00041274,-0.00057444,-0.000 53371,0.00149804,0.00008288,-0.00053301,-0.00034037,-0.00061298,-0.000 27396,0.00050709,0.00020617,-0.00046487,0.00004509,-0.00167085,-0.0002 1083,0.00014482,-0.00008472,0.00022966,0.00002273,-0.00014261,-0.00013 674,0.00025377,-0.00012841,0.00001885,0.00009223,-0.00030051,-0.000087 53,0.00004293,0.00007447,0.00025091,-0.00010972,0.00133329,-0.00134432 ,0.00092264,0.00117295,-0.00004925,0.00062272,0.00010821,-0.00017560,0 .00043351,0.00006420,0.00018242,-0.00018963,0.00025084,-0.00016343,0.0 0000807,-0.00009657,0.00002469,0.00002109,0.00002943,0.00000021,-0.000 06412,0.00018350,-0.00007982,-0.00018765,0.00003482,-0.00005326,0.0000 2009,0.00000494,0.00000915,-0.00001625,0.00001753,-0.00002656,0.000002 05,-0.00000500,0.00003342,-0.00002403,-0.00046556,0.00150206,-0.000400 63,-0.00007236,0.00054472,-0.00011935,0.00013501,-0.00025689,-0.000114 58,-0.00340996,0.00443244,-0.00184352,0.00019069,-0.00014444,0.0003415 0,0.00009570,-0.00003324,0.00017914,0.00001780,0.00003752,-0.00002549, 0.00001073,0.00002458,0.00000518,-0.00001096,0.00000802,0.00004000,0.0 0008782,0.00010784,-0.00004047,0.00000234,-0.00001429,0.00001096,0.000 00392,0.00001754,0.00001103,0.00000486,0.00000092,-0.00000115,0.000006 84,0.00002085,0.00000460,-0.00001017,0.00004588,-0.00002117,0.00251467 ,-0.00321340,-0.00204702,0.00161362,-0.00238953,0.00074217,0.44786157, -0.00237747,0.01021478,0.00179166,0.00136556,-0.00151249,-0.00165183,- 0.00034919,-0.00031307,0.00011153,-0.00013002,-0.00082162,-0.00044688, -0.00074615,-0.00184936,0.00015084,0.00189791,-0.00143262,-0.00074491, -0.00023327,-0.00031681,0.00026431,-0.00057404,-0.00209417,0.00065948, 0.00041140,-0.00075369,0.00023308,0.00060191,0.00023604,-0.00038663,-0 .00010738,0.00013013,-0.00001326,0.00017304,-0.00046002,-0.00012235,-0 .00002673,0.00013348,0.00009885,-0.06149165,-0.03292088,0.04330115,-0. 11339754,-0.14333068,0.08258851,0.01253784,0.01389185,-0.00911884,0.00 105346,-0.00353594,-0.00074659,0.00026101,0.00070793,-0.00041928,0.000 20381,0.00029414,0.00003602,0.00012187,-0.00010806,-0.00005227,-0.0000 0836,0.00036328,-0.00016389,0.00054024,0.00085347,-0.00019603,-0.00006 782,-0.00023888,-0.00002821,0.00006622,0.00002681,-0.00006853,0.000024 93,-0.00002403,-0.00001659,0.00008722,0.00003038,-0.00003794,-0.000005 95,-0.00016724,0.00004655,0.00056434,0.00153041,-0.00459043,-0.0003359 4,0.00104575,0.00055832,0.00051188,-0.00059340,0.00015671,-0.00211410, 0.00005592,0.00022263,0.00085951,-0.00075542,-0.00037571,0.00007026,-0 .00006962,0.00041631,0.00011351,-0.00018445,0.00007284,0.00019380,0.00 006070,-0.00009919,0.00012177,-0.00009924,-0.00001603,0.00002416,-0.00 007697,0.00002045,0.00009352,-0.00014007,0.00008446,-0.00011079,-0.000 00552,0.00007350,0.00124566,0.00052276,-0.00049919,-0.00000493,0.00010 247,-0.00008002,0.00019148,-0.00024061,-0.00003473,0.00312746,-0.00083 357,0.00207310,-0.00004441,0.00025353,0.00005571,-0.00005261,0.0000469 9,0.00000116,-0.00000257,-0.00001852,-0.00006913,-0.00005618,-0.000068 07,-0.00002223,-0.00001750,-0.00001136,-0.00005730,-0.00006983,-0.0001 7953,0.00009502,0.00000796,0.00001968,0.00001081,-0.00001939,-0.000024 99,-0.00003343,-0.00001334,-0.00001775,-0.00001771,-0.00001963,-0.0000 3839,0.00000383,0.00012949,0.00012577,-0.00000013,-0.00048300,0.000796 89,-0.00103563,-0.00064502,0.00104513,-0.00056275,0.15527504,0.1690925 8,0.00174499,-0.00582361,-0.00596002,0.00079358,0.00064491,-0.00269301 ,-0.00027488,-0.00033138,-0.00013620,-0.00087539,-0.00102893,0.0012244 2,-0.00137401,-0.00109214,0.00199893,-0.00089633,0.00224824,0.00153309 ,0.00010548,-0.00029183,0.00005114,-0.00052582,0.00069833,-0.00058055, -0.00099427,0.00033190,-0.00020866,-0.00090262,0.00043970,0.00100833,- 0.00004193,-0.00024463,0.00012833,-0.00005990,0.00068100,-0.00006781,- 0.00004027,-0.00021954,-0.00005496,0.03036228,0.04133612,-0.00197250,0 .22547264,0.07402078,-0.23461861,0.02942196,0.00096259,-0.00714357,0.0 0106195,-0.00500947,0.00196667,0.00067938,0.00045020,-0.00129046,-0.00 002149,0.00046183,0.00013690,0.00054754,0.00024314,-0.00031014,-0.0000 9580,0.00016917,0.00020404,0.00067593,-0.00003609,0.00000380,-0.000066 91,-0.00016338,0.00008657,0.00005909,0.00006704,-0.00016105,0.00009734 ,-0.00002311,-0.00006917,0.00021673,0.00007838,-0.00002727,-0.00001902 ,-0.00021106,-0.00001024,0.00056070,0.00292749,0.00061984,-0.00066712, 0.00094442,-0.00027272,-0.00006104,0.00020646,-0.00073905,0.00081316,0 .00031142,0.00065420,-0.00032947,0.00030441,0.00014745,0.00001042,-0.0 0009298,-0.00009356,-0.00003828,0.00005290,0.00005769,-0.00029489,-0.0 0001842,0.00025941,-0.00007188,0.00007663,-0.00001684,-0.00000366,0.00 000654,0.00002643,-0.00003891,0.00004902,-0.00002438,0.00004142,-0.000 02082,0.00001780,-0.00042116,-0.00092682,-0.00042415,-0.00000729,-0.00 036836,0.00009582,0.00003000,-0.00009734,0.00013826,-0.00011258,0.0017 2356,-0.00075563,-0.00017511,0.00001928,0.00027726,-0.00014191,-0.0000 3902,-0.00035600,-0.00005618,-0.00008548,0.00005391,-0.00006540,-0.000 07584,-0.00002257,-0.00001724,-0.00000794,-0.00004130,-0.00006972,-0.0 0025103,0.00012676,0.00001397,0.00003673,0.00005234,-0.00002348,-0.000 03475,-0.00003823,-0.00001362,-0.00002045,-0.00000744,-0.00004270,-0.0 0005735,-0.00000721,0.00002832,-0.00000316,-0.00000881,0.00003479,-0.0 0244507,-0.00410761,0.00194151,-0.00127352,-0.00017613,-0.28712795,-0. 11030280,0.24462323,-0.00861852,-0.00232661,0.00399047,0.00000703,-0.0 0027216,-0.00109181,0.00001493,-0.00004449,0.00002853,0.00008025,-0.00 021090,-0.00026583,-0.00003841,0.00002507,0.00013208,-0.00084503,0.001 63826,0.00107127,-0.00013255,0.00006101,-0.00018858,0.00014327,-0.0000 6073,0.00000951,-0.00050363,0.00006238,-0.00032163,0.00183972,-0.00142 628,0.00002310,0.00018448,0.00074950,-0.00047995,-0.00024741,-0.000588 82,-0.00027015,0.00011254,0.00016351,-0.00032535,-0.26563248,-0.052644 93,0.20764940,-0.01101776,-0.00817510,0.00257785,-0.00095737,0.0011772 8,-0.00148316,0.00084236,0.00153762,-0.00062640,-0.00101879,0.00022371 ,-0.00030379,-0.00032922,-0.00021291,0.00024965,-0.00022907,0.00004441 ,-0.00029217,0.00041893,0.00023125,-0.00000994,-0.00050598,0.00014371, 0.00172778,0.00001361,-0.00014695,-0.00023775,0.00002325,-0.00000251,- 0.00005687,0.00003344,-0.00000562,-0.00004194,0.00005474,0.00000530,0. 00000804,0.00005508,-0.00003074,0.00003239,-0.00026414,-0.00018387,0.0 0001998,0.00008209,-0.00008308,0.00003664,-0.00001980,0.00002603,0.000 00924,-0.00000518,0.00000786,-0.00000031,-0.00000464,-0.00000084,0.000 01548,-0.00000906,0.00001110,-0.00000624,-0.00000538,0.00000652,-0.000 01255,0.00001790,-0.00000630,-0.00000607,-0.00000232,0.00000240,0.0000 0314,-0.00000142,0.00000360,-0.00000288,-0.00000083,0.00000298,-0.0000 0250,0.00000233,-0.00000034,-0.00000273,0.00000932,-0.00005313,0.00003 753,0.00000777,0.00003266,-0.00000653,-0.00002748,0.00003657,-0.000011 59,0.00024571,-0.00051067,0.00015167,-0.00001015,0.00005511,-0.0000366 4,0.00001273,0.00000982,0.00003243,0.00001111,0.00000675,0.00000143,0. 00000842,0.00001342,-0.00000096,0.00000224,-0.00000461,0.00000425,0.00 000385,0.00003453,-0.00001247,0.00000064,-0.00000639,-0.00000516,0.000 00292,0.00000348,0.00000538,0.00000227,0.00000287,0.00000165,0.0000064 6,0.00000591,-0.00000009,-0.00000815,-0.00000302,0.00000077,0.00011672 ,0.00085701,0.00023416,-0.00022458,0.00062416,0.00027060,0.00708483,0. 00162857,0.00125503,0.27921839,0.01866348,0.00654188,-0.01522775,0.001 78255,-0.00287149,-0.00038852,-0.00022561,0.00007063,-0.00006678,-0.00 004412,-0.00004997,-0.00113693,0.00000673,-0.00001569,0.00009538,0.000 67183,-0.00232115,-0.00129524,0.00003291,0.00007441,0.00026086,-0.0000 7972,-0.00001749,-0.00002634,0.00085866,-0.00006494,0.00040776,0.00170 949,0.00043505,-0.00158581,0.00050112,-0.00064854,0.00095197,-0.000595 76,0.00019115,0.00049468,-0.00052026,-0.00046807,-0.00061008,-0.050462 64,-0.08045048,0.04081963,-0.02917034,0.00162953,0.02341982,-0.0004986 8,-0.00217996,0.00034025,0.00041271,-0.00102349,-0.00017880,0.00154243 ,0.00026112,0.00039147,-0.00013027,-0.00014114,0.00036548,-0.00037747, -0.00016185,-0.00006741,0.00015394,0.00014630,-0.00013600,-0.00004248, 0.00033093,-0.00121388,-0.00002997,-0.00005692,-0.00002562,-0.00003348 ,-0.00004291,0.00010584,-0.00006866,-0.00001439,0.00003493,-0.00010295 ,-0.00002824,-0.00000359,-0.00002223,0.00002697,-0.00007293,0.00029238 ,0.00042472,0.00005128,0.00011067,-0.00003695,0.00006320,0.00000573,-0 .00001758,0.00007657,-0.00003923,0.00000461,-0.00002516,0.00003464,-0. 00002831,-0.00000377,-0.00000617,0.00000792,0.00000349,0.00000054,-0.0 0000061,-0.00000544,0.00002625,-0.00000045,-0.00003169,0.00000506,-0.0 0000837,0.00000360,-0.00000034,0.00000197,-0.00000357,0.00000265,-0.00 000332,-0.00000023,-0.00000165,0.00000199,-0.00000393,-0.00001072,0.00 012011,-0.00002380,-0.00000067,0.00005833,-0.00001246,0.00002142,-0.00 003809,-0.00002356,-0.00037477,0.00008779,-0.00010058,-0.00001209,-0.0 0000209,0.00005418,0.00000897,-0.00001151,0.00002901,0.00000693,0.0000 0628,0.00000336,0.00000644,0.00001104,0.00000025,0.00000285,-0.0000032 8,0.00000543,0.00001353,0.00003515,-0.00001257,-0.00000325,-0.00000252 ,-0.00000355,0.00000211,0.00000414,0.00000437,0.00000158,0.00000224,0. 00000071,0.00000295,0.00000538,-0.00000012,-0.00000416,0.00000223,0.00 000022,0.00034001,0.00000079,-0.00017094,-0.00001119,0.00012878,-0.000 17890,-0.00191836,-0.00834384,0.00110410,0.05756664,0.08844219,0.00227 875,0.00142918,-0.00658414,0.00145081,-0.00203106,-0.00072842,-0.00009 983,-0.00005769,-0.00008087,-0.00002665,-0.00012175,-0.00073374,-0.000 06175,0.00009818,0.00019131,-0.00116924,0.00094775,0.00014996,-0.00001 676,0.00006481,-0.00006150,0.00015884,-0.00003650,0.00002134,-0.000477 09,0.00023460,-0.00018564,-0.00003409,0.00096182,0.00201483,-0.0002934 5,0.00003627,-0.00033340,-0.00024366,0.00049156,-0.00034222,-0.0004762 1,-0.00058010,-0.00010919,0.21108006,0.04479954,-0.16821670,-0.0001260 6,0.00316830,-0.00737806,-0.00108328,-0.00045697,-0.00138237,-0.000065 23,-0.00109184,0.00072848,0.00126104,-0.00002100,-0.00022085,-0.000592 22,-0.00053229,0.00070186,-0.00035901,0.00006073,-0.00069537,0.0009491 2,0.00058936,-0.00027244,-0.00032838,-0.00037320,-0.00059145,-0.000071 06,-0.00014942,-0.00008188,-0.00000513,-0.00003634,0.00003585,-0.00005 396,-0.00000503,-0.00000937,-0.00003103,0.00002126,0.00000125,-0.00010 669,0.00013612,-0.00011059,0.00035445,-0.00027173,-0.00014831,-0.00015 962,-0.00004727,-0.00012798,0.00001386,-0.00000894,0.00002436,-0.00001 640,-0.00002948,-0.00001935,-0.00000015,-0.00001036,-0.00001275,0.0000 0322,-0.00000064,0.00000345,0.00000134,-0.00000391,0.00000276,-0.00000 204,0.00000213,0.00000237,0.00000192,-0.00000256,-0.00000128,0.0000010 6,-0.00000111,0.00000093,0.00000263,-0.00000023,0.00000228,-0.00000075 ,0.00000140,0.00000091,0.00002490,0.00003984,0.00001207,0.00001655,-0. 00006554,0.00001006,0.00000568,-0.00000654,0.00000330,0.00015689,-0.00 021989,0.00022067,-0.00004920,0.00002045,0.00002526,-0.00000515,-0.000 00446,-0.00000981,0.00000279,-0.00000310,0.00000327,-0.00000020,0.0000 0078,-0.00000206,0.00000207,-0.00000394,-0.00000556,-0.00000530,-0.000 00455,0.00000890,-0.00000101,0.00000107,-0.00000211,-0.00000081,-0.000 00153,-0.00000092,-0.00000047,0.00000025,-0.00000025,-0.00000071,-0.00 000106,-0.00000053,0.00000082,0.00000295,-0.00000036,0.00003863,0.0002 4840,-0.00034807,-0.00015111,0.00039157,0.00011020,0.00178567,-0.00111 641,0.00690323,-0.21347741,-0.04645188,0.17761860\\-0.00000661,-0.0000 0110,-0.00000084,0.00000189,0.00000055,-0.00000332,-0.00000164,0.00000 060,-0.00000076,-0.00000177,-0.00000044,-0.00000156,-0.00000192,0.0000 0056,-0.00000125,-0.00000756,0.00000186,0.00000138,-0.00000078,-0.0000 0027,-0.00000022,0.00000263,0.00000202,-0.00000387,-0.00000188,0.00000 109,-0.00000169,-0.00000264,-0.00000255,-0.00000022,-0.00000132,-0.000 00113,-0.00000041,-0.00000173,-0.00000006,-0.00000032,-0.00000121,0.00 000024,-0.00000069,0.00000804,0.00000177,-0.00000313,0.00000400,0.0000 0784,0.00000496,-0.00000252,-0.00000643,0.00000224,-0.00000088,0.00000 340,0.00000488,-0.00000329,-0.00000063,0.00000128,0.00000271,0.0000012 1,-0.00000167,0.00000319,0.00000009,0.00000244,-0.00000281,-0.00000087 ,0.00000159,0.00000209,0.00000353,-0.00000662,-0.00000125,-0.00000125, 0.00000127,0.00000060,-0.00000037,0.00000037,-0.00000009,0.00000095,0. 00000043,-0.00000058,0.00000092,0.00000140,0.00000003,0.00000091,0.000 00188,0.00001133,0.00000329,0.00000194,-0.00000956,-0.00000429,-0.0000 0551,0.00000520,-0.00000567,0.00000152,-0.00000321,-0.00000061,0.00000 698,-0.00000307,0.00000573,-0.00000406,0.00000493,-0.00000377,-0.00000 195,-0.00000164,0.00000007,0.00000918,-0.00000072,0.00000591,-0.000005 31,0.00000004,0.,0.00000240,0.00000034,0.00000057,0.00000048,-0.000000 71,0.00000172,0.00000134,0.00000027,0.00000017,0.00000117,0.00000101,- 0.00000198,0.00000164,0.00000324,-0.00000224,0.00000141,-0.00000034,0. 00000096,-0.00000030,-0.00000819,-0.00000490,0.00000954,0.00000655,0.0 0000068,-0.00001052,0.00000215,-0.00000076,0.00000438,0.00000072,-0.00 000047,0.00000222,0.00000138,-0.00000145,-0.00000251,-0.00000032,-0.00 000253,-0.00000082,0.00000022,-0.00000113,0.00000224,0.00000152,-0.000 00176,-0.00000029,0.00000167,-0.00000119,-0.00000012,0.00000195,-0.000 00123,0.00000009,0.00000165,-0.00000112,-0.00000033,-0.00000065,-0.000 00013,-0.00000366,-0.00000499,0.00000070,-0.00000543,0.00000024,0.0000 0666,-0.00000160,0.00000418,-0.00000257,-0.00000279,0.00000011,-0.0000 0110,0.00000113\\\@ The archive entry for this job was punched. THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 2 days 6 hours 37 minutes 59.4 seconds. Elapsed time: 0 days 3 hours 25 minutes 48.0 seconds. File lengths (MBytes): RWF= 4540 Int= 0 D2E= 0 Chk= 90 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 10 15:12:19 2025.