Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379424/Gau-17478.inp" -scrdir="/scratch/webmo-13362/379424/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17479. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Jun-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------- C17H18O3N3F ciprofloxacin ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 N 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 C 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 12 B16 13 A15 14 D14 0 H 16 B17 17 A16 12 D15 0 N 15 B18 14 A17 13 D16 0 C 19 B19 15 A18 14 D17 0 H 20 B20 19 A19 15 D18 0 H 20 B21 19 A20 15 D19 0 C 20 B22 19 A21 15 D20 0 H 23 B23 20 A22 19 D21 0 H 23 B24 20 A23 19 D22 0 N 23 B25 20 A24 19 D23 0 C 26 B26 23 A25 20 D24 0 C 19 B27 15 A26 14 D25 0 H 28 B28 19 A27 15 D26 0 H 28 B29 19 A28 15 D27 0 H 27 B30 28 A29 19 D28 0 H 27 B31 28 A30 19 D29 0 H 26 B32 27 A31 28 D30 0 F 14 B33 15 A32 16 D31 0 H 13 B34 14 A33 15 D32 0 O 11 B35 12 A34 13 D33 0 C 10 B36 11 A35 12 D34 0 O 37 B37 10 A36 11 D35 0 O 37 B38 10 A37 11 D36 0 H 39 B39 37 A38 10 D37 0 H 9 B40 10 A39 11 D38 0 H 1 B41 2 A40 3 D39 0 Variables: B1 1.5099 B2 1.50612 B3 1.08582 B4 1.08556 B5 1.08573 B6 1.08648 B7 1.44845 B8 1.36033 B9 1.37128 B10 1.47282 B11 1.48483 B12 1.40373 B13 1.37136 B14 1.4214 B15 1.40465 B16 1.40704 B17 1.07969 B18 1.39349 B19 1.46319 B20 1.09243 B21 1.09783 B22 1.53522 B23 1.10733 B24 1.09664 B25 1.46366 B26 1.46503 B27 1.4734 B28 1.08709 B29 1.09726 B30 1.10743 B31 1.09631 B32 1.01733 B33 1.35712 B34 1.08463 B35 1.22802 B36 1.47766 B37 1.21039 B38 1.37724 B39 0.97437 B40 1.0815 B41 1.08935 A1 59.92051 A2 119.14403 A3 117.26951 A4 117.04008 A5 117.8618 A6 119.78714 A7 119.47734 A8 125.0644 A9 119.88405 A10 113.54592 A11 118.81006 A12 120.82767 A13 122.79163 A14 115.95449 A15 117.98268 A16 119.07198 A17 120.8306 A18 120.7082 A19 109.78661 A20 107.12106 A21 112.35117 A22 109.38784 A23 109.64506 A24 108.2089 A25 111.53683 A26 120.89834 A27 109.98652 A28 107.9271 A29 108.65104 A30 109.36904 A31 110.04529 A32 118.81715 A33 120.65231 A34 121.1809 A35 121.29269 A36 127.10119 A37 112.19046 A38 104.38019 A39 120.18109 A40 117.01968 D1 -106.51788 D2 108.53433 D3 107.3684 D4 -109.31703 D5 -109.1194 D6 114.19578 D7 177.79073 D8 -0.54312 D9 -2.15113 D10 -177.92094 D11 179.4952 D12 -1.95869 D13 2.29349 D14 -0.35296 D15 176.56025 D16 178.58025 D17 -164.42557 D18 30.34702 D19 146.92225 D20 -94.71103 D21 66.65498 D22 -175.36161 D23 -56.71666 D24 59.4383 D25 48.56816 D26 -27.61102 D27 -145.56196 D28 -66.77374 D29 175.88651 D30 177.1647 D31 -176.7031 D32 179.70475 D33 1.68528 D34 177.50043 D35 -3.81475 D36 176.36281 D37 179.16686 D38 179.75242 D39 107.16207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 estimate D2E/DX2 ! ! R2 R(1,3) 1.5062 estimate D2E/DX2 ! ! R3 R(1,8) 1.4484 estimate D2E/DX2 ! ! R4 R(1,42) 1.0893 estimate D2E/DX2 ! ! R5 R(2,3) 1.5061 estimate D2E/DX2 ! ! R6 R(2,6) 1.0857 estimate D2E/DX2 ! ! R7 R(2,7) 1.0865 estimate D2E/DX2 ! ! R8 R(3,4) 1.0858 estimate D2E/DX2 ! ! R9 R(3,5) 1.0856 estimate D2E/DX2 ! ! R10 R(8,9) 1.3603 estimate D2E/DX2 ! ! R11 R(8,17) 1.4088 estimate D2E/DX2 ! ! R12 R(9,10) 1.3713 estimate D2E/DX2 ! ! R13 R(9,41) 1.0815 estimate D2E/DX2 ! ! R14 R(10,11) 1.4728 estimate D2E/DX2 ! ! R15 R(10,37) 1.4777 estimate D2E/DX2 ! ! R16 R(11,12) 1.4848 estimate D2E/DX2 ! ! R17 R(11,36) 1.228 estimate D2E/DX2 ! ! R18 R(12,13) 1.4037 estimate D2E/DX2 ! ! R19 R(12,17) 1.407 estimate D2E/DX2 ! ! R20 R(13,14) 1.3714 estimate D2E/DX2 ! ! R21 R(13,35) 1.0846 estimate D2E/DX2 ! ! R22 R(14,15) 1.4214 estimate D2E/DX2 ! ! R23 R(14,34) 1.3571 estimate D2E/DX2 ! ! R24 R(15,16) 1.4047 estimate D2E/DX2 ! ! R25 R(15,19) 1.3935 estimate D2E/DX2 ! ! R26 R(16,17) 1.4046 estimate D2E/DX2 ! ! R27 R(16,18) 1.0797 estimate D2E/DX2 ! ! R28 R(19,20) 1.4632 estimate D2E/DX2 ! ! R29 R(19,28) 1.4734 estimate D2E/DX2 ! ! R30 R(20,21) 1.0924 estimate D2E/DX2 ! ! R31 R(20,22) 1.0978 estimate D2E/DX2 ! ! R32 R(20,23) 1.5352 estimate D2E/DX2 ! ! R33 R(23,24) 1.1073 estimate D2E/DX2 ! ! R34 R(23,25) 1.0966 estimate D2E/DX2 ! ! R35 R(23,26) 1.4637 estimate D2E/DX2 ! ! R36 R(26,27) 1.465 estimate D2E/DX2 ! ! R37 R(26,33) 1.0173 estimate D2E/DX2 ! ! R38 R(27,28) 1.5335 estimate D2E/DX2 ! ! R39 R(27,31) 1.1074 estimate D2E/DX2 ! ! R40 R(27,32) 1.0963 estimate D2E/DX2 ! ! R41 R(28,29) 1.0871 estimate D2E/DX2 ! ! R42 R(28,30) 1.0973 estimate D2E/DX2 ! ! R43 R(37,38) 1.2104 estimate D2E/DX2 ! ! R44 R(37,39) 1.3772 estimate D2E/DX2 ! ! R45 R(39,40) 0.9744 estimate D2E/DX2 ! ! A1 A(2,1,8) 119.7871 estimate D2E/DX2 ! ! A2 A(2,1,42) 117.0197 estimate D2E/DX2 ! ! A3 A(3,1,8) 119.6694 estimate D2E/DX2 ! ! A4 A(3,1,42) 117.0769 estimate D2E/DX2 ! ! A5 A(8,1,42) 113.4261 estimate D2E/DX2 ! ! A6 A(1,2,6) 117.0401 estimate D2E/DX2 ! ! A7 A(1,2,7) 117.8618 estimate D2E/DX2 ! ! A8 A(3,2,6) 117.2536 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.163 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.772 estimate D2E/DX2 ! ! A11 A(1,3,4) 117.2387 estimate D2E/DX2 ! ! A12 A(1,3,5) 118.2321 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.144 estimate D2E/DX2 ! ! A14 A(2,3,5) 117.2695 estimate D2E/DX2 ! ! A15 A(4,3,5) 114.3551 estimate D2E/DX2 ! ! A16 A(1,8,9) 119.4773 estimate D2E/DX2 ! ! A17 A(1,8,17) 120.5369 estimate D2E/DX2 ! ! A18 A(9,8,17) 119.7201 estimate D2E/DX2 ! ! A19 A(8,9,10) 125.0644 estimate D2E/DX2 ! ! A20 A(8,9,41) 114.7539 estimate D2E/DX2 ! ! A21 A(10,9,41) 120.1811 estimate D2E/DX2 ! ! A22 A(9,10,11) 119.884 estimate D2E/DX2 ! ! A23 A(9,10,37) 118.8224 estimate D2E/DX2 ! ! A24 A(11,10,37) 121.2927 estimate D2E/DX2 ! ! A25 A(10,11,12) 113.5459 estimate D2E/DX2 ! ! A26 A(10,11,36) 125.2719 estimate D2E/DX2 ! ! A27 A(12,11,36) 121.1809 estimate D2E/DX2 ! ! A28 A(11,12,13) 118.8101 estimate D2E/DX2 ! ! A29 A(11,12,17) 123.2071 estimate D2E/DX2 ! ! A30 A(13,12,17) 117.9827 estimate D2E/DX2 ! ! A31 A(12,13,14) 120.8277 estimate D2E/DX2 ! ! A32 A(12,13,35) 118.4997 estimate D2E/DX2 ! ! A33 A(14,13,35) 120.6523 estimate D2E/DX2 ! ! A34 A(13,14,15) 122.7916 estimate D2E/DX2 ! ! A35 A(13,14,34) 118.3839 estimate D2E/DX2 ! ! A36 A(15,14,34) 118.8171 estimate D2E/DX2 ! ! A37 A(14,15,16) 115.9545 estimate D2E/DX2 ! ! A38 A(14,15,19) 120.8306 estimate D2E/DX2 ! ! A39 A(16,15,19) 123.104 estimate D2E/DX2 ! ! A40 A(15,16,17) 121.7661 estimate D2E/DX2 ! ! A41 A(15,16,18) 119.1428 estimate D2E/DX2 ! ! A42 A(17,16,18) 119.072 estimate D2E/DX2 ! ! A43 A(8,17,12) 118.4413 estimate D2E/DX2 ! ! A44 A(8,17,16) 120.9317 estimate D2E/DX2 ! ! A45 A(12,17,16) 120.6117 estimate D2E/DX2 ! ! A46 A(15,19,20) 120.7082 estimate D2E/DX2 ! ! A47 A(15,19,28) 120.8983 estimate D2E/DX2 ! ! A48 A(20,19,28) 110.8882 estimate D2E/DX2 ! ! A49 A(19,20,21) 109.7866 estimate D2E/DX2 ! ! A50 A(19,20,22) 107.1211 estimate D2E/DX2 ! ! A51 A(19,20,23) 112.3512 estimate D2E/DX2 ! ! A52 A(21,20,22) 107.6167 estimate D2E/DX2 ! ! A53 A(21,20,23) 111.7868 estimate D2E/DX2 ! ! A54 A(22,20,23) 107.9383 estimate D2E/DX2 ! ! A55 A(20,23,24) 109.3878 estimate D2E/DX2 ! ! A56 A(20,23,25) 109.6451 estimate D2E/DX2 ! ! A57 A(20,23,26) 108.2089 estimate D2E/DX2 ! ! A58 A(24,23,25) 107.7728 estimate D2E/DX2 ! ! A59 A(24,23,26) 112.9022 estimate D2E/DX2 ! ! A60 A(25,23,26) 108.8938 estimate D2E/DX2 ! ! A61 A(23,26,27) 111.5368 estimate D2E/DX2 ! ! A62 A(23,26,33) 110.036 estimate D2E/DX2 ! ! A63 A(27,26,33) 110.0453 estimate D2E/DX2 ! ! A64 A(26,27,28) 109.3228 estimate D2E/DX2 ! ! A65 A(26,27,31) 112.9854 estimate D2E/DX2 ! ! A66 A(26,27,32) 108.729 estimate D2E/DX2 ! ! A67 A(28,27,31) 108.651 estimate D2E/DX2 ! ! A68 A(28,27,32) 109.369 estimate D2E/DX2 ! ! A69 A(31,27,32) 107.7254 estimate D2E/DX2 ! ! A70 A(19,28,27) 110.8589 estimate D2E/DX2 ! ! A71 A(19,28,29) 109.9865 estimate D2E/DX2 ! ! A72 A(19,28,30) 107.9271 estimate D2E/DX2 ! ! A73 A(27,28,29) 110.7116 estimate D2E/DX2 ! ! A74 A(27,28,30) 108.9767 estimate D2E/DX2 ! ! A75 A(29,28,30) 108.2939 estimate D2E/DX2 ! ! A76 A(10,37,38) 127.1012 estimate D2E/DX2 ! ! A77 A(10,37,39) 112.1905 estimate D2E/DX2 ! ! A78 A(38,37,39) 120.7081 estimate D2E/DX2 ! ! A79 A(37,39,40) 104.3802 estimate D2E/DX2 ! ! D1 D(8,1,2,6) -1.751 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 141.5636 estimate D2E/DX2 ! ! D3 D(42,1,2,6) -145.4695 estimate D2E/DX2 ! ! D4 D(42,1,2,7) -2.155 estimate D2E/DX2 ! ! D5 D(8,1,3,4) -141.0424 estimate D2E/DX2 ! ! D6 D(8,1,3,5) 2.3608 estimate D2E/DX2 ! ! D7 D(42,1,3,4) 2.5782 estimate D2E/DX2 ! ! D8 D(42,1,3,5) 145.9813 estimate D2E/DX2 ! ! D9 D(2,1,8,9) 114.1958 estimate D2E/DX2 ! ! D10 D(2,1,8,17) -71.7406 estimate D2E/DX2 ! ! D11 D(3,1,8,9) 43.9909 estimate D2E/DX2 ! ! D12 D(3,1,8,17) -141.9455 estimate D2E/DX2 ! ! D13 D(42,1,8,9) -100.8701 estimate D2E/DX2 ! ! D14 D(42,1,8,17) 73.1935 estimate D2E/DX2 ! ! D15 D(6,2,3,4) 146.4676 estimate D2E/DX2 ! ! D16 D(6,2,3,5) 1.5198 estimate D2E/DX2 ! ! D17 D(7,2,3,4) 0.655 estimate D2E/DX2 ! ! D18 D(7,2,3,5) -144.2928 estimate D2E/DX2 ! ! D19 D(1,8,9,10) 177.7907 estimate D2E/DX2 ! ! D20 D(1,8,9,41) -2.4906 estimate D2E/DX2 ! ! D21 D(17,8,9,10) 3.6781 estimate D2E/DX2 ! ! D22 D(17,8,9,41) -176.6033 estimate D2E/DX2 ! ! D23 D(1,8,17,12) -177.7917 estimate D2E/DX2 ! ! D24 D(1,8,17,16) 0.7941 estimate D2E/DX2 ! ! D25 D(9,8,17,12) -3.7425 estimate D2E/DX2 ! ! D26 D(9,8,17,16) 174.8434 estimate D2E/DX2 ! ! D27 D(8,9,10,11) -0.5431 estimate D2E/DX2 ! ! D28 D(8,9,10,37) 179.7967 estimate D2E/DX2 ! ! D29 D(41,9,10,11) 179.7524 estimate D2E/DX2 ! ! D30 D(41,9,10,37) 0.0923 estimate D2E/DX2 ! ! D31 D(9,10,11,12) -2.1511 estimate D2E/DX2 ! ! D32 D(9,10,11,36) 178.2615 estimate D2E/DX2 ! ! D33 D(37,10,11,12) 177.5004 estimate D2E/DX2 ! ! D34 D(37,10,11,36) -2.0869 estimate D2E/DX2 ! ! D35 D(9,10,37,38) 175.8404 estimate D2E/DX2 ! ! D36 D(9,10,37,39) -3.982 estimate D2E/DX2 ! ! D37 D(11,10,37,38) -3.8147 estimate D2E/DX2 ! ! D38 D(11,10,37,39) 176.3628 estimate D2E/DX2 ! ! D39 D(10,11,12,13) -177.9209 estimate D2E/DX2 ! ! D40 D(10,11,12,17) 1.9188 estimate D2E/DX2 ! ! D41 D(36,11,12,13) 1.6853 estimate D2E/DX2 ! ! D42 D(36,11,12,17) -178.475 estimate D2E/DX2 ! ! D43 D(11,12,13,14) 179.4952 estimate D2E/DX2 ! ! D44 D(11,12,13,35) -2.1331 estimate D2E/DX2 ! ! D45 D(17,12,13,14) -0.353 estimate D2E/DX2 ! ! D46 D(17,12,13,35) 178.0187 estimate D2E/DX2 ! ! D47 D(11,12,17,8) 0.9488 estimate D2E/DX2 ! ! D48 D(11,12,17,16) -177.6417 estimate D2E/DX2 ! ! D49 D(13,12,17,8) -179.2102 estimate D2E/DX2 ! ! D50 D(13,12,17,16) 2.1993 estimate D2E/DX2 ! ! D51 D(12,13,14,15) -1.9587 estimate D2E/DX2 ! ! D52 D(12,13,14,34) 177.042 estimate D2E/DX2 ! ! D53 D(35,13,14,15) 179.7047 estimate D2E/DX2 ! ! D54 D(35,13,14,34) -1.2945 estimate D2E/DX2 ! ! D55 D(13,14,15,16) 2.2935 estimate D2E/DX2 ! ! D56 D(13,14,15,19) 178.5803 estimate D2E/DX2 ! ! D57 D(34,14,15,16) -176.7031 estimate D2E/DX2 ! ! D58 D(34,14,15,19) -0.4163 estimate D2E/DX2 ! ! D59 D(14,15,16,17) -0.3877 estimate D2E/DX2 ! ! D60 D(14,15,16,18) -178.7813 estimate D2E/DX2 ! ! D61 D(19,15,16,17) -176.5812 estimate D2E/DX2 ! ! D62 D(19,15,16,18) 5.0252 estimate D2E/DX2 ! ! D63 D(14,15,19,20) -164.4256 estimate D2E/DX2 ! ! D64 D(14,15,19,28) 48.5682 estimate D2E/DX2 ! ! D65 D(16,15,19,20) 11.5883 estimate D2E/DX2 ! ! D66 D(16,15,19,28) -135.4179 estimate D2E/DX2 ! ! D67 D(15,16,17,8) 179.6104 estimate D2E/DX2 ! ! D68 D(15,16,17,12) -1.8344 estimate D2E/DX2 ! ! D69 D(18,16,17,8) -1.9949 estimate D2E/DX2 ! ! D70 D(18,16,17,12) 176.5602 estimate D2E/DX2 ! ! D71 D(15,19,20,21) 30.347 estimate D2E/DX2 ! ! D72 D(15,19,20,22) 146.9223 estimate D2E/DX2 ! ! D73 D(15,19,20,23) -94.711 estimate D2E/DX2 ! ! D74 D(28,19,20,21) -179.6619 estimate D2E/DX2 ! ! D75 D(28,19,20,22) -63.0867 estimate D2E/DX2 ! ! D76 D(28,19,20,23) 55.2801 estimate D2E/DX2 ! ! D77 D(15,19,28,27) 95.1618 estimate D2E/DX2 ! ! D78 D(15,19,28,29) -27.611 estimate D2E/DX2 ! ! D79 D(15,19,28,30) -145.562 estimate D2E/DX2 ! ! D80 D(20,19,28,27) -54.7637 estimate D2E/DX2 ! ! D81 D(20,19,28,29) -177.5365 estimate D2E/DX2 ! ! D82 D(20,19,28,30) 64.5125 estimate D2E/DX2 ! ! D83 D(19,20,23,24) 66.655 estimate D2E/DX2 ! ! D84 D(19,20,23,25) -175.3616 estimate D2E/DX2 ! ! D85 D(19,20,23,26) -56.7167 estimate D2E/DX2 ! ! D86 D(21,20,23,24) -57.2985 estimate D2E/DX2 ! ! D87 D(21,20,23,25) 60.6849 estimate D2E/DX2 ! ! D88 D(21,20,23,26) 179.3299 estimate D2E/DX2 ! ! D89 D(22,20,23,24) -175.4613 estimate D2E/DX2 ! ! D90 D(22,20,23,25) -57.4779 estimate D2E/DX2 ! ! D91 D(22,20,23,26) 61.1671 estimate D2E/DX2 ! ! D92 D(20,23,26,27) 59.4383 estimate D2E/DX2 ! ! D93 D(20,23,26,33) -178.1396 estimate D2E/DX2 ! ! D94 D(24,23,26,27) -61.7825 estimate D2E/DX2 ! ! D95 D(24,23,26,33) 60.6396 estimate D2E/DX2 ! ! D96 D(25,23,26,27) 178.5594 estimate D2E/DX2 ! ! D97 D(25,23,26,33) -59.0186 estimate D2E/DX2 ! ! D98 D(23,26,27,28) -60.4186 estimate D2E/DX2 ! ! D99 D(23,26,27,31) 60.7029 estimate D2E/DX2 ! ! D100 D(23,26,27,32) -179.758 estimate D2E/DX2 ! ! D101 D(33,26,27,28) 177.1647 estimate D2E/DX2 ! ! D102 D(33,26,27,31) -61.7138 estimate D2E/DX2 ! ! D103 D(33,26,27,32) 57.8252 estimate D2E/DX2 ! ! D104 D(26,27,28,19) 56.9435 estimate D2E/DX2 ! ! D105 D(26,27,28,29) 179.2952 estimate D2E/DX2 ! ! D106 D(26,27,28,30) -61.6999 estimate D2E/DX2 ! ! D107 D(31,27,28,19) -66.7737 estimate D2E/DX2 ! ! D108 D(31,27,28,29) 55.578 estimate D2E/DX2 ! ! D109 D(31,27,28,30) 174.5829 estimate D2E/DX2 ! ! D110 D(32,27,28,19) 175.8865 estimate D2E/DX2 ! ! D111 D(32,27,28,29) -61.7618 estimate D2E/DX2 ! ! D112 D(32,27,28,30) 57.2431 estimate D2E/DX2 ! ! D113 D(10,37,39,40) 179.1669 estimate D2E/DX2 ! ! D114 D(38,37,39,40) -0.6684 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 248 maximum allowed number of steps= 252. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509905 3 6 0 1.303294 0.000000 0.755035 4 1 0 1.896024 -0.909218 0.723318 5 1 0 1.887421 0.914868 0.771162 6 1 0 -0.288679 0.922958 2.003494 7 1 0 -0.317738 -0.906453 2.017659 8 7 0 -0.411740 1.187733 -0.719559 9 6 0 0.497568 1.862622 -1.473336 10 6 0 0.223833 2.971052 -2.232849 11 6 0 -1.146954 3.507582 -2.280705 12 6 0 -2.123709 2.710298 -1.496488 13 6 0 -3.472784 3.098144 -1.501659 14 6 0 -4.411524 2.385720 -0.800335 15 6 0 -4.096415 1.207833 -0.069803 16 6 0 -2.742856 0.832502 -0.062684 17 6 0 -1.765833 1.575721 -0.745204 18 1 0 -2.448916 -0.065310 0.460071 19 7 0 -5.077468 0.531820 0.652944 20 6 0 -4.710466 -0.461712 1.662461 21 1 0 -3.748612 -0.198061 2.108261 22 1 0 -5.468613 -0.412506 2.454937 23 6 0 -4.705651 -1.890478 1.100751 24 1 0 -3.892787 -1.989676 0.355366 25 1 0 -4.507064 -2.603933 1.909550 26 7 0 -6.029310 -2.165973 0.540109 27 6 0 -6.368816 -1.221027 -0.526717 28 6 0 -6.376900 0.203564 0.040866 29 1 0 -6.614604 0.925670 -0.736193 30 1 0 -7.144926 0.272280 0.821500 31 1 0 -5.662467 -1.258773 -1.378798 32 1 0 -7.366668 -1.465670 -0.909266 33 1 0 -6.066581 -3.119159 0.186541 34 9 0 -5.690542 2.839336 -0.790035 35 1 0 -3.752706 3.990253 -2.051393 36 8 0 -1.495541 4.508234 -2.901359 37 6 0 1.321242 3.599787 -2.996965 38 8 0 1.236070 4.532215 -3.764013 39 8 0 2.535717 2.997272 -2.754431 40 1 0 3.164359 3.484795 -3.317041 41 1 0 1.501593 1.462226 -1.437883 42 1 0 -0.286355 -0.927236 -0.494887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509905 0.000000 3 C 1.506205 1.506123 0.000000 4 H 2.223684 2.245062 1.085823 0.000000 5 H 2.234733 2.223754 1.085563 1.824733 0.000000 6 H 2.224674 1.085733 2.223709 3.125483 2.500823 7 H 2.234628 1.086476 2.245801 2.564384 3.119886 8 N 1.448449 2.559443 2.554697 3.435822 2.753696 9 C 2.426448 3.551993 3.013999 3.803165 2.804942 10 C 3.723287 4.783875 4.349694 5.156709 4.002437 11 C 4.338231 5.290308 5.246195 6.147519 5.024290 12 C 3.754375 4.571023 4.915223 5.846938 4.945196 13 C 4.890165 5.543307 6.123895 7.059290 6.218055 14 C 5.078754 5.521812 6.385138 7.277588 6.656554 15 C 4.271341 4.553565 5.594290 6.404707 6.049739 16 C 2.867097 3.269457 4.211063 5.017030 4.705480 17 C 2.481208 3.269033 3.762068 4.662689 4.010281 18 H 2.492613 2.665259 3.764353 4.433957 4.456606 19 N 5.146829 5.176668 6.403701 7.121174 6.976415 20 C 5.016517 4.735498 6.099337 6.687896 6.798639 21 H 4.305356 3.801230 5.233757 5.855401 5.898416 22 H 6.008545 5.564978 6.994181 7.581761 7.662131 23 C 5.189288 5.087678 6.308791 6.684866 7.172669 24 H 4.386216 4.521677 5.578334 5.900263 6.482288 25 H 5.544409 5.220518 6.470984 6.728947 7.386969 26 N 6.429288 6.479547 7.648838 8.026451 8.498211 27 C 6.506162 6.797099 7.873695 8.364651 8.626237 28 C 6.380279 6.547088 7.716013 8.375278 8.326961 29 H 6.719511 7.046617 8.110101 8.827671 8.634620 30 H 7.197150 7.183175 8.452868 9.118352 9.055315 31 H 5.962308 6.480173 7.393212 7.853143 8.145418 32 H 7.565894 7.891031 8.949097 9.421912 9.702008 33 H 6.824027 6.948658 8.022929 8.281004 8.937633 34 F 6.408452 6.762678 7.704727 8.596387 7.972856 35 H 5.849199 6.533587 7.025759 7.975712 7.016825 36 O 5.565851 6.482289 6.444134 7.347774 6.151757 37 C 4.866821 5.917434 5.199643 5.873841 4.661344 38 O 6.019687 7.062793 6.400569 7.083846 5.837574 39 O 4.795873 5.796384 4.776909 5.269214 4.145661 40 H 5.758448 6.742134 5.673549 6.102502 4.994848 41 H 2.541730 3.616951 2.643163 3.232663 2.308320 42 H 1.089348 2.227321 2.224648 2.499425 3.117936 6 7 8 9 10 6 H 0.000000 7 H 1.829697 0.000000 8 N 2.738662 3.447726 0.000000 9 C 3.686393 4.529850 1.360329 0.000000 10 C 4.733282 5.778855 2.423681 1.371280 0.000000 11 C 5.076542 6.216690 2.891266 2.462152 1.472824 12 C 4.337257 5.356458 2.419227 2.755028 2.474100 13 C 5.211148 6.194895 3.692065 4.158246 3.770380 14 C 5.196055 5.961424 4.176119 4.982543 4.886843 15 C 4.344948 4.806881 3.741580 4.848024 5.143175 16 C 3.209401 3.637717 2.447810 3.681227 4.252559 17 C 3.188012 3.986424 1.408815 2.394884 2.849352 18 H 2.832923 2.770473 2.666783 4.017057 4.859516 19 N 4.990940 5.156172 4.907444 6.113356 6.510103 20 C 4.646054 4.429449 5.183988 6.508407 7.162724 21 H 3.638516 3.504415 4.588214 5.924888 6.683475 22 H 5.368332 5.192948 6.181437 7.496856 8.113430 23 C 5.314133 4.589423 5.588075 6.912681 7.684216 24 H 4.918268 4.088712 4.834158 6.120422 6.946527 25 H 5.499324 4.521457 6.169329 7.512680 8.403649 26 N 6.681156 6.032545 6.662672 7.929922 8.554538 27 C 6.925800 6.571784 6.428535 7.586316 7.996713 28 C 6.437070 6.469412 6.093436 7.232121 7.509889 29 H 6.893709 7.112728 6.208420 7.211397 7.292996 30 H 6.987748 7.030697 6.967690 8.136533 8.420868 31 H 6.713974 6.342411 5.830104 6.906379 7.298585 32 H 8.017958 7.652910 7.446312 8.558149 8.891124 33 H 7.281770 6.426371 7.165721 8.406032 9.083689 34 F 6.376240 7.126086 5.531592 6.301870 6.089244 35 H 6.152227 7.234218 4.559601 4.788089 4.109082 36 O 6.194215 7.409642 4.118325 3.607076 2.401266 37 C 5.895918 6.938221 3.742701 2.453086 1.477663 38 O 6.972498 8.088335 4.813475 3.594345 2.409630 39 O 5.909132 6.793683 4.012809 2.661333 2.370136 40 H 6.840656 7.737383 4.981154 3.625255 3.175862 41 H 3.916498 4.567425 2.062081 1.081500 2.131010 42 H 3.108879 2.512828 2.130561 3.058628 4.298541 11 12 13 14 15 11 C 0.000000 12 C 1.484826 0.000000 13 C 2.486773 1.403729 0.000000 14 C 3.755993 2.413312 1.371362 0.000000 15 C 4.344681 2.860839 2.452020 1.421403 0.000000 16 C 3.823948 2.442387 2.781471 2.396053 1.404653 17 C 2.544182 1.407042 2.409083 2.767457 2.454205 18 H 4.687485 3.411434 3.860588 3.383490 2.148468 19 N 5.736758 4.253294 3.715285 2.447948 1.393492 20 C 6.633436 5.170291 4.920984 3.776586 2.482977 21 H 6.305826 4.908470 4.896180 3.946557 2.615620 22 H 7.514661 6.045994 5.653552 4.420894 3.298900 23 C 7.296412 5.880409 5.760109 4.688978 3.367625 24 H 6.686428 5.352453 5.432390 4.555088 3.232074 25 H 8.136288 6.747038 6.724564 5.678842 4.314630 26 N 7.998976 6.571108 6.198029 5.013176 3.935815 27 C 7.259756 5.866575 5.290817 4.112722 3.357370 28 C 6.607462 5.170764 4.380852 3.054853 2.494276 29 H 6.240752 4.891941 3.895718 2.643752 2.620108 30 H 7.487758 6.043974 5.183358 3.816866 3.311057 31 H 6.627325 5.318851 4.877759 3.896384 3.201582 32 H 8.080775 6.728459 6.028405 4.855713 4.306608 33 H 8.614158 7.236117 6.944973 5.832395 4.761315 34 F 4.828337 3.638410 2.343467 1.357115 2.392023 35 H 2.659982 2.144723 1.084629 2.138623 3.433175 36 O 1.228018 2.366608 2.803035 4.174005 5.067041 37 C 2.571677 3.861387 5.046809 6.258094 6.606114 38 O 2.988123 4.444003 5.417390 6.729498 7.289314 39 O 3.747919 4.834772 6.138542 7.242696 7.375263 40 H 4.434178 5.646054 6.891791 8.058274 8.273328 41 H 3.450889 3.834571 5.236863 6.018659 5.768367 42 H 4.857714 4.196514 5.231693 5.299622 4.388141 16 17 18 19 20 16 C 0.000000 17 C 1.404558 0.000000 18 H 1.079694 2.147621 0.000000 19 N 2.460274 3.743190 2.702416 0.000000 20 C 2.919350 4.314956 2.591811 1.463188 0.000000 21 H 2.605112 3.901279 2.103180 2.101555 1.092434 22 H 3.913849 5.282474 3.635741 2.071697 1.097828 23 C 3.552572 4.905570 2.972299 2.491246 1.535225 24 H 3.076003 4.295026 2.408093 2.801779 2.170662 25 H 4.337190 5.659644 3.575132 3.425984 2.165996 26 N 4.489431 5.816317 4.151917 2.863009 2.429718 27 C 4.192838 5.390454 4.204170 2.476217 2.849418 28 C 3.689521 4.874696 3.959430 1.473402 2.418504 29 H 3.930996 4.892161 4.445902 2.108935 3.362158 30 H 4.524804 5.752231 4.721981 2.090491 2.678162 31 H 3.824881 4.859996 3.890077 2.770635 3.284945 32 H 5.232393 6.375448 5.293428 3.416271 3.831073 33 H 5.169611 6.434787 4.742184 3.811236 3.328575 34 F 3.639406 4.123357 4.528562 2.789745 4.227552 35 H 3.866025 3.388769 4.945191 4.585759 5.876223 36 O 4.808833 3.649889 5.755471 6.424573 7.474259 37 C 5.725798 4.324038 6.292705 7.979834 8.636407 38 O 6.574159 5.183192 7.249776 8.681787 9.473501 39 O 6.308333 4.955919 6.675253 8.697657 9.164097 40 H 7.247116 5.879260 7.640594 9.612937 10.118460 41 H 4.505893 3.341969 4.641349 6.965720 7.204398 42 H 3.052519 2.918271 2.516253 5.138202 4.944049 21 22 23 24 25 21 H 0.000000 22 H 1.767647 0.000000 23 C 2.189812 2.144839 0.000000 24 H 2.510640 3.062498 1.107333 0.000000 25 H 2.530406 2.454461 1.096635 1.780487 0.000000 26 N 3.396080 2.656237 1.463657 2.151730 2.093898 27 C 3.854223 3.217815 2.421350 2.738542 3.363621 28 C 3.367985 2.651842 2.881223 3.328668 3.856203 29 H 4.191372 3.645178 3.866414 4.135098 4.888740 30 H 3.662229 2.438662 3.271936 3.988751 4.051514 31 H 4.116738 3.930811 2.731796 2.583275 3.735992 32 H 4.878794 4.003702 3.361792 3.733863 4.173572 33 H 4.195092 3.581781 2.048796 2.455527 2.380401 34 F 4.625688 4.599301 5.188085 5.278563 6.190118 35 H 5.902941 6.529596 6.739963 6.447609 7.729256 36 O 7.233383 8.287876 8.201537 7.653488 9.099287 37 C 8.135749 9.587694 9.124567 8.346636 9.824927 38 O 9.039147 10.396075 10.011042 9.263343 10.774856 39 O 8.564387 10.140681 9.549343 8.710118 10.135432 40 H 9.528195 11.092020 10.504642 9.657107 11.101378 41 H 6.549530 8.200759 7.497677 6.650617 7.990176 42 H 4.392642 5.985166 4.796256 3.854615 5.138775 26 27 28 29 30 26 N 0.000000 27 C 1.465027 0.000000 28 C 2.446378 1.533518 0.000000 29 H 3.395551 2.170852 1.087088 0.000000 30 H 2.696082 2.156387 1.097258 1.770471 0.000000 31 H 2.154017 1.107427 2.159697 2.468055 3.063188 32 H 2.092758 1.096314 2.160726 2.512780 2.462762 33 H 1.017331 2.050119 3.340360 4.184783 3.614949 34 F 5.190102 4.125038 2.847592 2.125773 3.361853 35 H 7.056764 6.027114 5.059935 4.394528 5.795169 36 O 8.771762 7.887469 7.142446 6.612679 7.982389 37 C 9.989269 9.406347 8.945621 8.674079 9.865545 38 O 10.778541 10.070460 9.548384 9.154668 10.460166 39 O 10.529615 10.101854 9.749525 9.596520 10.673693 40 H 11.460032 10.991455 10.633797 10.432547 11.564131 41 H 8.590156 8.365011 8.114283 8.164124 9.015713 42 H 5.965502 6.089635 6.217755 6.598350 7.086022 31 32 33 34 35 31 H 0.000000 32 H 1.779767 0.000000 33 H 2.464676 2.371718 0.000000 34 F 4.140281 4.621331 6.049691 0.000000 35 H 5.625997 6.643212 7.804235 2.582797 0.000000 36 O 7.275976 8.609652 9.413110 4.984069 2.466889 37 C 8.660038 10.271180 10.481358 7.390125 5.176053 38 O 9.317436 10.868823 11.290665 7.725823 5.302328 39 O 9.338978 11.017247 10.957170 8.459027 6.405040 40 H 10.206424 11.883056 11.878449 9.231016 7.050046 41 H 7.663621 9.354041 8.994726 7.351391 5.863018 42 H 5.458369 7.112837 6.219315 6.593892 6.214499 36 37 38 39 40 36 O 0.000000 37 C 2.961196 0.000000 38 O 2.864689 1.210388 0.000000 39 O 4.307625 1.377242 2.250419 0.000000 40 H 4.789039 1.874234 2.239458 0.974371 0.000000 41 H 4.516940 2.651874 3.860857 2.271361 3.222858 42 H 6.066100 5.416521 6.542979 5.335860 6.272001 41 42 41 H 0.000000 42 H 3.129781 0.000000 Stoichiometry C17H18FN3O3 Framework group C1[X(C17H18FN3O3)] Deg. of freedom 120 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 0.959344 2.575864 0.166182 2 6 0 0.428922 3.291281 -1.053098 3 6 0 1.758912 3.684781 -0.465995 4 1 0 1.838576 4.616748 0.085460 5 1 0 2.648813 3.419961 -1.028483 6 1 0 0.441700 2.744252 -1.990868 7 1 0 -0.423526 3.952258 -0.923209 8 7 0 1.418822 1.206808 0.054069 9 6 0 2.735132 0.924398 0.249176 10 6 0 3.285136 -0.331248 0.213703 11 6 0 2.427329 -1.501220 -0.040349 12 6 0 0.989254 -1.161769 -0.186712 13 6 0 0.066204 -2.200008 -0.387945 14 6 0 -1.272889 -1.934423 -0.518058 15 6 0 -1.810669 -0.622418 -0.418945 16 6 0 -0.878917 0.410996 -0.226741 17 6 0 0.498930 0.155882 -0.130629 18 1 0 -1.232935 1.425875 -0.124606 19 7 0 -3.175209 -0.395313 -0.587095 20 6 0 -3.684300 0.956043 -0.822856 21 1 0 -2.934505 1.546105 -1.354878 22 1 0 -4.559609 0.861802 -1.478737 23 6 0 -4.136351 1.643961 0.473035 24 1 0 -3.255740 1.825337 1.119420 25 1 0 -4.584461 2.616667 0.237133 26 7 0 -5.146818 0.798840 1.111015 27 6 0 -4.617346 -0.531473 1.421226 28 6 0 -4.171938 -1.215712 0.123110 29 1 0 -3.762982 -2.201685 0.328956 30 1 0 -5.042237 -1.334248 -0.534541 31 1 0 -3.758178 -0.502958 2.119375 32 1 0 -5.410081 -1.124969 1.891585 33 1 0 -5.488911 1.244475 1.959157 34 9 0 -2.114063 -2.968743 -0.771770 35 1 0 0.438544 -3.215793 -0.465173 36 8 0 2.818115 -2.662454 -0.123119 37 6 0 4.737656 -0.479412 0.441128 38 8 0 5.363887 -1.512763 0.512256 39 8 0 5.369193 0.736643 0.579572 40 1 0 6.303366 0.507797 0.735616 41 1 0 3.359896 1.786467 0.439304 42 1 0 0.475256 2.793699 1.117437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4223233 0.1415727 0.1122690 Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted cartesian basis functions of A symmetry. There are 396 symmetry adapted basis functions of A symmetry. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 2077.1766650739 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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. One-electron integrals computed using PRISM. NBasis= 396 RedAO= T EigKep= 2.90D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1148.37770269 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0091 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.70805 -19.17890 -19.11872 -19.09749 -14.41386 Alpha occ. eigenvalues -- -14.36231 -14.33254 -10.30654 -10.27110 -10.26162 Alpha occ. eigenvalues -- -10.25383 -10.25332 -10.25063 -10.25003 -10.22936 Alpha occ. eigenvalues -- -10.22443 -10.22322 -10.22204 -10.22130 -10.21915 Alpha occ. eigenvalues -- -10.20224 -10.19624 -10.19602 -10.19513 -1.21763 Alpha occ. eigenvalues -- -1.08544 -1.01016 -1.00011 -0.99141 -0.96667 Alpha occ. eigenvalues -- -0.90947 -0.88803 -0.85548 -0.80391 -0.77830 Alpha occ. eigenvalues -- -0.77107 -0.75700 -0.70191 -0.67623 -0.66305 Alpha occ. eigenvalues -- -0.64936 -0.64388 -0.63253 -0.60956 -0.59624 Alpha occ. eigenvalues -- -0.57760 -0.55328 -0.55095 -0.54424 -0.52588 Alpha occ. eigenvalues -- -0.52132 -0.49738 -0.49380 -0.47808 -0.47691 Alpha occ. eigenvalues -- -0.46977 -0.46541 -0.45738 -0.45216 -0.44943 Alpha occ. eigenvalues -- -0.44419 -0.44130 -0.43470 -0.42214 -0.41663 Alpha occ. eigenvalues -- -0.41113 -0.40504 -0.40157 -0.39864 -0.38579 Alpha occ. eigenvalues -- -0.38485 -0.37166 -0.36876 -0.36611 -0.36121 Alpha occ. eigenvalues -- -0.35218 -0.34420 -0.33396 -0.32491 -0.30230 Alpha occ. eigenvalues -- -0.28869 -0.26336 -0.26235 -0.24074 -0.22072 Alpha occ. eigenvalues -- -0.21906 -0.20322 Alpha virt. eigenvalues -- -0.04326 -0.03155 0.00916 0.04377 0.06044 Alpha virt. eigenvalues -- 0.07247 0.08135 0.08567 0.08852 0.09915 Alpha virt. eigenvalues -- 0.10331 0.11598 0.12084 0.12432 0.12675 Alpha virt. eigenvalues -- 0.13211 0.14043 0.15210 0.15356 0.16010 Alpha virt. eigenvalues -- 0.16538 0.17231 0.17395 0.18244 0.19376 Alpha virt. eigenvalues -- 0.20023 0.20087 0.20607 0.21160 0.22198 Alpha virt. eigenvalues -- 0.22696 0.22973 0.23785 0.24408 0.25629 Alpha virt. eigenvalues -- 0.26228 0.26681 0.27165 0.28373 0.29662 Alpha virt. eigenvalues -- 0.29956 0.33994 0.35829 0.36947 0.38492 Alpha virt. eigenvalues -- 0.39530 0.40569 0.44309 0.45754 0.46536 Alpha virt. eigenvalues -- 0.48177 0.48967 0.49386 0.49999 0.51038 Alpha virt. eigenvalues -- 0.52052 0.52389 0.53075 0.53743 0.54583 Alpha virt. eigenvalues -- 0.54681 0.55255 0.55533 0.55867 0.56401 Alpha virt. eigenvalues -- 0.56718 0.57721 0.58648 0.58884 0.59473 Alpha virt. eigenvalues -- 0.60790 0.60852 0.61663 0.62208 0.62507 Alpha virt. eigenvalues -- 0.63947 0.64705 0.65227 0.66822 0.67149 Alpha virt. eigenvalues -- 0.67973 0.69041 0.70493 0.71425 0.72449 Alpha virt. eigenvalues -- 0.72649 0.73997 0.75652 0.76251 0.77091 Alpha virt. eigenvalues -- 0.78009 0.78778 0.80007 0.80318 0.80662 Alpha virt. eigenvalues -- 0.81946 0.82251 0.82743 0.83522 0.83945 Alpha virt. eigenvalues -- 0.84165 0.84573 0.85641 0.85715 0.86882 Alpha virt. eigenvalues -- 0.87857 0.89195 0.89963 0.90124 0.90483 Alpha virt. eigenvalues -- 0.91696 0.91998 0.92106 0.93654 0.94060 Alpha virt. eigenvalues -- 0.94208 0.94969 0.95489 0.96291 0.97890 Alpha virt. eigenvalues -- 0.98422 0.99162 1.00714 1.02615 1.03384 Alpha virt. eigenvalues -- 1.04771 1.05837 1.06635 1.08508 1.09163 Alpha virt. eigenvalues -- 1.10708 1.11695 1.13510 1.16711 1.17660 Alpha virt. eigenvalues -- 1.17989 1.19766 1.20731 1.23351 1.23430 Alpha virt. eigenvalues -- 1.24294 1.25505 1.26707 1.28046 1.29771 Alpha virt. eigenvalues -- 1.30179 1.30379 1.32048 1.33025 1.34192 Alpha virt. eigenvalues -- 1.34756 1.36785 1.38633 1.40537 1.42193 Alpha virt. eigenvalues -- 1.42292 1.43225 1.43601 1.44739 1.45379 Alpha virt. eigenvalues -- 1.46503 1.47648 1.47881 1.50197 1.51747 Alpha virt. eigenvalues -- 1.54345 1.55576 1.57928 1.59118 1.61127 Alpha virt. eigenvalues -- 1.62074 1.63606 1.66613 1.69235 1.69647 Alpha virt. eigenvalues -- 1.71009 1.72405 1.73219 1.73789 1.75599 Alpha virt. eigenvalues -- 1.77327 1.78185 1.78708 1.79816 1.80878 Alpha virt. eigenvalues -- 1.81438 1.82333 1.82848 1.83188 1.83577 Alpha virt. eigenvalues -- 1.84815 1.85121 1.85881 1.86607 1.87221 Alpha virt. eigenvalues -- 1.88213 1.89219 1.90425 1.90957 1.91665 Alpha virt. eigenvalues -- 1.91987 1.93398 1.95764 1.95885 1.97141 Alpha virt. eigenvalues -- 1.98012 1.98819 1.99302 2.00541 2.01300 Alpha virt. eigenvalues -- 2.03243 2.03631 2.04975 2.06203 2.07718 Alpha virt. eigenvalues -- 2.07805 2.09343 2.10060 2.12216 2.14169 Alpha virt. eigenvalues -- 2.14966 2.16092 2.16769 2.17982 2.20594 Alpha virt. eigenvalues -- 2.23021 2.24312 2.24477 2.25747 2.26286 Alpha virt. eigenvalues -- 2.28656 2.29462 2.29981 2.31281 2.31741 Alpha virt. eigenvalues -- 2.33180 2.34688 2.38455 2.39087 2.39641 Alpha virt. eigenvalues -- 2.41596 2.42574 2.42962 2.44060 2.44587 Alpha virt. eigenvalues -- 2.46579 2.47542 2.47726 2.49685 2.52121 Alpha virt. eigenvalues -- 2.53422 2.53855 2.56673 2.58896 2.60607 Alpha virt. eigenvalues -- 2.62384 2.64071 2.64363 2.65310 2.66207 Alpha virt. eigenvalues -- 2.68068 2.70248 2.71489 2.72089 2.73342 Alpha virt. eigenvalues -- 2.75110 2.77023 2.77758 2.79447 2.81547 Alpha virt. eigenvalues -- 2.82749 2.84216 2.86108 2.92731 2.95273 Alpha virt. eigenvalues -- 2.97310 3.00348 3.04229 3.06260 3.08492 Alpha virt. eigenvalues -- 3.13400 3.21626 3.23975 3.42436 3.48669 Alpha virt. eigenvalues -- 3.87016 3.89664 3.98801 4.06427 4.07864 Alpha virt. eigenvalues -- 4.10670 4.13010 4.13896 4.20538 4.21041 Alpha virt. eigenvalues -- 4.26330 4.29950 4.35750 4.37182 4.39645 Alpha virt. eigenvalues -- 4.42626 4.46051 4.50194 4.51176 4.56127 Alpha virt. eigenvalues -- 4.63757 4.71808 4.87680 5.66636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912926 0.269330 0.281349 -0.017094 -0.023700 -0.023937 2 C 0.269330 5.147885 0.253627 -0.019141 -0.019317 0.383297 3 C 0.281349 0.253627 5.140247 0.373130 0.380471 -0.020179 4 H -0.017094 -0.019141 0.373130 0.522382 -0.026162 0.002041 5 H -0.023700 -0.019317 0.380471 -0.026162 0.506857 -0.005493 6 H -0.023937 0.383297 -0.020179 0.002041 -0.005493 0.504992 7 H -0.017877 0.370837 -0.020230 -0.005628 0.001913 -0.026837 8 N 0.318172 -0.038398 -0.032079 0.001575 -0.003670 -0.001842 9 C -0.048237 0.001351 -0.004272 0.000028 0.002631 0.000570 10 C 0.004700 -0.000403 0.001133 -0.000016 0.000002 -0.000039 11 C -0.000177 0.000029 -0.000010 0.000000 0.000004 0.000007 12 C 0.006497 -0.000021 -0.000175 0.000002 -0.000020 -0.000138 13 C -0.000093 -0.000012 0.000003 0.000000 0.000000 -0.000001 14 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000001 15 C 0.000243 0.000372 -0.000025 0.000000 0.000000 -0.000031 16 C -0.009955 0.001267 0.000331 0.000005 0.000002 0.001032 17 C -0.036987 -0.005790 0.002699 -0.000063 0.000200 0.001204 18 H 0.013190 0.001925 -0.000309 0.000012 0.000029 -0.001029 19 N -0.000004 0.000004 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000138 0.000002 0.000000 0.000000 -0.000012 21 H -0.000071 0.000588 -0.000001 0.000000 0.000000 0.000121 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000012 0.000001 -0.000001 0.000000 0.000000 -0.000001 24 H -0.000049 -0.000055 0.000000 0.000000 0.000000 0.000001 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 37 C -0.000056 0.000002 -0.000016 0.000000 0.000001 -0.000001 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 O -0.000002 0.000000 -0.000017 0.000000 0.000020 0.000000 40 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.003001 -0.000181 0.004474 -0.000053 0.001367 0.000089 42 H 0.375951 -0.039960 -0.027369 -0.003372 0.002203 0.002411 7 8 9 10 11 12 1 C -0.017877 0.318172 -0.048237 0.004700 -0.000177 0.006497 2 C 0.370837 -0.038398 0.001351 -0.000403 0.000029 -0.000021 3 C -0.020230 -0.032079 -0.004272 0.001133 -0.000010 -0.000175 4 H -0.005628 0.001575 0.000028 -0.000016 0.000000 0.000002 5 H 0.001913 -0.003670 0.002631 0.000002 0.000004 -0.000020 6 H -0.026837 -0.001842 0.000570 -0.000039 0.000007 -0.000138 7 H 0.534666 0.001609 -0.000011 0.000006 0.000000 -0.000001 8 N 0.001609 6.971975 0.312105 -0.004724 -0.032595 -0.033443 9 C -0.000011 0.312105 5.051440 0.427867 -0.034123 -0.041722 10 C 0.000006 -0.004724 0.427867 5.470576 0.242379 -0.069112 11 C 0.000000 -0.032595 -0.034123 0.242379 4.670574 0.234301 12 C -0.000001 -0.033443 -0.041722 -0.069112 0.234301 5.297262 13 C 0.000000 0.008669 -0.000697 0.017516 -0.039520 0.377482 14 C 0.000000 -0.000111 0.000023 -0.000048 0.006636 -0.016299 15 C -0.000020 0.004259 -0.000004 -0.000001 -0.000151 -0.026206 16 C -0.000497 -0.075243 0.006875 -0.001661 0.008063 -0.060782 17 C 0.000198 0.250051 -0.032568 -0.035550 -0.015513 0.448232 18 H 0.000536 -0.012309 -0.000054 0.000031 -0.000123 0.004652 19 N 0.000000 -0.000046 0.000000 0.000000 0.000002 0.000318 20 C -0.000019 -0.000001 0.000000 0.000000 0.000000 -0.000008 21 H 0.000178 -0.000004 0.000000 0.000000 0.000000 -0.000008 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000018 0.000001 0.000000 0.000000 0.000000 0.000002 24 H 0.000025 -0.000007 0.000000 0.000000 0.000000 0.000009 25 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 26 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 28 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000004 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 F 0.000000 0.000000 0.000000 0.000000 -0.000026 0.002920 35 H 0.000000 -0.000064 -0.000073 0.001362 -0.008289 -0.043429 36 O 0.000000 0.000001 0.004912 -0.098070 0.601433 -0.113248 37 C 0.000000 0.002714 -0.040230 0.297101 -0.026123 0.008469 38 O 0.000000 -0.000019 0.003887 -0.076892 -0.001731 0.000301 39 O 0.000000 0.000334 0.000545 -0.103231 0.001411 -0.000041 40 H 0.000000 0.000002 -0.000785 0.013139 0.000067 0.000003 41 H -0.000002 -0.051854 0.353011 -0.023614 0.002751 -0.000065 42 H -0.003038 -0.042606 0.000896 -0.000132 0.000039 -0.000153 13 14 15 16 17 18 1 C -0.000093 0.000000 0.000243 -0.009955 -0.036987 0.013190 2 C -0.000012 0.000002 0.000372 0.001267 -0.005790 0.001925 3 C 0.000003 0.000000 -0.000025 0.000331 0.002699 -0.000309 4 H 0.000000 0.000000 0.000000 0.000005 -0.000063 0.000012 5 H 0.000000 0.000000 0.000000 0.000002 0.000200 0.000029 6 H -0.000001 0.000001 -0.000031 0.001032 0.001204 -0.001029 7 H 0.000000 0.000000 -0.000020 -0.000497 0.000198 0.000536 8 N 0.008669 -0.000111 0.004259 -0.075243 0.250051 -0.012309 9 C -0.000697 0.000023 -0.000004 0.006875 -0.032568 -0.000054 10 C 0.017516 -0.000048 -0.000001 -0.001661 -0.035550 0.000031 11 C -0.039520 0.006636 -0.000151 0.008063 -0.015513 -0.000123 12 C 0.377482 -0.016299 -0.026206 -0.060782 0.448232 0.004652 13 C 5.338699 0.429074 -0.053507 -0.059882 -0.052446 0.000277 14 C 0.429074 4.728642 0.385350 -0.032476 -0.038253 0.003821 15 C -0.053507 0.385350 4.797928 0.458440 0.007242 -0.037921 16 C -0.059882 -0.032476 0.458440 5.320799 0.446167 0.334562 17 C -0.052446 -0.038253 0.007242 0.446167 4.747782 -0.029135 18 H 0.000277 0.003821 -0.037921 0.334562 -0.029135 0.573889 19 N 0.005715 -0.062819 0.284951 -0.067633 0.004499 -0.011189 20 C -0.000092 0.004093 -0.042178 -0.006442 0.000394 0.004820 21 H -0.000025 -0.000110 -0.008403 0.007010 0.000530 0.001380 22 H -0.000001 0.000009 0.004768 0.000161 -0.000003 0.000041 23 C 0.000006 -0.000295 -0.002374 -0.001036 -0.000039 0.000067 24 H -0.000010 0.000006 0.002984 -0.001628 -0.000105 0.005137 25 H 0.000000 0.000004 -0.000022 0.000024 0.000001 -0.000106 26 N 0.000001 -0.000009 -0.000425 0.000213 0.000001 -0.000149 27 C 0.000035 0.000524 -0.000780 0.000311 -0.000013 -0.000025 28 C -0.000004 -0.009528 -0.027960 0.005172 -0.000065 0.000082 29 H -0.000061 0.000991 -0.008869 -0.000155 0.000017 0.000005 30 H -0.000011 0.000345 0.003593 -0.000213 0.000002 -0.000002 31 H -0.000042 0.000192 0.003924 -0.000116 -0.000023 0.000122 32 H 0.000000 -0.000028 -0.000106 -0.000006 0.000000 -0.000001 33 H 0.000000 0.000000 -0.000003 0.000002 0.000000 0.000001 34 F -0.043017 0.282056 -0.047783 0.003229 0.000010 -0.000018 35 H 0.342245 -0.034672 0.005850 -0.000084 0.005442 0.000014 36 O 0.006121 0.001621 0.000000 -0.000068 0.003832 0.000000 37 C -0.000206 0.000000 0.000000 0.000000 0.000296 0.000000 38 O 0.000005 0.000000 0.000000 0.000000 -0.000018 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 41 H 0.000021 0.000000 0.000001 -0.000240 0.002975 0.000002 42 H -0.000009 0.000003 -0.000053 0.002304 0.000146 0.000238 19 20 21 22 23 24 1 C -0.000004 0.000000 -0.000071 0.000000 -0.000012 -0.000049 2 C 0.000004 -0.000138 0.000588 0.000000 0.000001 -0.000055 3 C 0.000000 0.000002 -0.000001 0.000000 -0.000001 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 -0.000012 0.000121 0.000000 -0.000001 0.000001 7 H 0.000000 -0.000019 0.000178 0.000000 0.000018 0.000025 8 N -0.000046 -0.000001 -0.000004 0.000000 0.000001 -0.000007 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000318 -0.000008 -0.000008 0.000000 0.000002 0.000009 13 C 0.005715 -0.000092 -0.000025 -0.000001 0.000006 -0.000010 14 C -0.062819 0.004093 -0.000110 0.000009 -0.000295 0.000006 15 C 0.284951 -0.042178 -0.008403 0.004768 -0.002374 0.002984 16 C -0.067633 -0.006442 0.007010 0.000161 -0.001036 -0.001628 17 C 0.004499 0.000394 0.000530 -0.000003 -0.000039 -0.000105 18 H -0.011189 0.004820 0.001380 0.000041 0.000067 0.005137 19 N 6.967109 0.328117 -0.032512 -0.051054 -0.050213 -0.006302 20 C 0.328117 4.940081 0.361836 0.372437 0.362366 -0.048494 21 H -0.032512 0.361836 0.575917 -0.024822 -0.039349 -0.001585 22 H -0.051054 0.372437 -0.024822 0.577546 -0.051922 0.006524 23 C -0.050213 0.362366 -0.039349 -0.051922 4.980458 0.351991 24 H -0.006302 -0.048494 -0.001585 0.006524 0.351991 0.666005 25 H 0.004336 -0.022653 -0.000418 -0.002509 0.363795 -0.043117 26 N -0.011745 -0.052964 0.003585 0.002614 0.322106 -0.051754 27 C -0.058867 -0.014532 -0.000038 -0.002251 -0.045641 -0.005971 28 C 0.323334 -0.052667 0.005052 -0.003052 -0.013260 -0.000253 29 H -0.031008 0.004470 -0.000170 0.000238 -0.000055 0.000101 30 H -0.048816 -0.001952 0.000178 0.008230 -0.002277 0.000321 31 H -0.005318 -0.000292 0.000067 0.000376 -0.006138 0.012018 32 H 0.004539 0.000114 0.000015 0.000020 0.005803 -0.000240 33 H -0.000147 0.005680 -0.000209 -0.000177 -0.036361 -0.003975 34 F -0.001677 -0.000008 0.000001 -0.000002 -0.000001 0.000000 35 H -0.000080 0.000002 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000003 0.000009 -0.000031 0.000000 -0.000008 0.000173 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 -0.000003 0.000004 -0.000014 0.000001 13 C 0.000000 0.000001 0.000035 -0.000004 -0.000061 -0.000011 14 C 0.000004 -0.000009 0.000524 -0.009528 0.000991 0.000345 15 C -0.000022 -0.000425 -0.000780 -0.027960 -0.008869 0.003593 16 C 0.000024 0.000213 0.000311 0.005172 -0.000155 -0.000213 17 C 0.000001 0.000001 -0.000013 -0.000065 0.000017 0.000002 18 H -0.000106 -0.000149 -0.000025 0.000082 0.000005 -0.000002 19 N 0.004336 -0.011745 -0.058867 0.323334 -0.031008 -0.048816 20 C -0.022653 -0.052964 -0.014532 -0.052667 0.004470 -0.001952 21 H -0.000418 0.003585 -0.000038 0.005052 -0.000170 0.000178 22 H -0.002509 0.002614 -0.002251 -0.003052 0.000238 0.008230 23 C 0.363795 0.322106 -0.045641 -0.013260 -0.000055 -0.002277 24 H -0.043117 -0.051754 -0.005971 -0.000253 0.000101 0.000321 25 H 0.594707 -0.037978 0.005846 -0.000032 0.000012 0.000040 26 N -0.037978 6.888785 0.313599 -0.049866 0.003067 0.002529 27 C 0.005846 0.313599 4.989214 0.357486 -0.035449 -0.052395 28 C -0.000032 -0.049866 0.357486 4.971833 0.360270 0.366907 29 H 0.000012 0.003067 -0.035449 0.360270 0.533243 -0.022669 30 H 0.000040 0.002529 -0.052395 0.366907 -0.022669 0.586028 31 H -0.000199 -0.053645 0.353575 -0.047191 0.000030 0.006636 32 H -0.000152 -0.037570 0.366749 -0.023342 -0.000680 -0.002307 33 H -0.003824 0.309398 -0.035335 0.005506 -0.000188 -0.000221 34 F 0.000000 -0.000001 0.000253 -0.006247 0.018459 -0.000020 35 H 0.000000 0.000000 0.000000 -0.000001 0.000013 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 0.000000 0.000000 -0.000064 0.000001 9 C 0.000000 0.000000 0.000000 0.000000 -0.000073 0.004912 10 C 0.000000 0.000000 0.000000 0.000000 0.001362 -0.098070 11 C 0.000000 0.000000 0.000000 -0.000026 -0.008289 0.601433 12 C 0.000007 0.000000 0.000000 0.002920 -0.043429 -0.113248 13 C -0.000042 0.000000 0.000000 -0.043017 0.342245 0.006121 14 C 0.000192 -0.000028 0.000000 0.282056 -0.034672 0.001621 15 C 0.003924 -0.000106 -0.000003 -0.047783 0.005850 0.000000 16 C -0.000116 -0.000006 0.000002 0.003229 -0.000084 -0.000068 17 C -0.000023 0.000000 0.000000 0.000010 0.005442 0.003832 18 H 0.000122 -0.000001 0.000001 -0.000018 0.000014 0.000000 19 N -0.005318 0.004539 -0.000147 -0.001677 -0.000080 0.000000 20 C -0.000292 0.000114 0.005680 -0.000008 0.000002 0.000000 21 H 0.000067 0.000015 -0.000209 0.000001 0.000000 0.000000 22 H 0.000376 0.000020 -0.000177 -0.000002 0.000000 0.000000 23 C -0.006138 0.005803 -0.036361 -0.000001 0.000000 0.000000 24 H 0.012018 -0.000240 -0.003975 0.000000 0.000000 0.000000 25 H -0.000199 -0.000152 -0.003824 0.000000 0.000000 0.000000 26 N -0.053645 -0.037570 0.309398 -0.000001 0.000000 0.000000 27 C 0.353575 0.366749 -0.035335 0.000253 0.000000 0.000000 28 C -0.047191 -0.023342 0.005506 -0.006247 -0.000001 0.000000 29 H 0.000030 -0.000680 -0.000188 0.018459 0.000013 0.000000 30 H 0.006636 -0.002307 -0.000221 -0.000020 0.000000 0.000000 31 H 0.659028 -0.041496 -0.003941 0.000007 0.000000 0.000000 32 H -0.041496 0.586238 -0.004027 0.000000 0.000000 0.000000 33 H -0.003941 -0.004027 0.465195 0.000000 0.000000 0.000000 34 F 0.000007 0.000000 0.000000 9.088745 -0.000156 0.000000 35 H 0.000000 0.000000 0.000000 -0.000156 0.530694 0.019289 36 O 0.000000 0.000000 0.000000 0.000000 0.019289 8.076903 37 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000842 38 O 0.000000 0.000000 0.000000 0.000000 0.000001 -0.004770 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000054 42 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C -0.000056 0.000000 -0.000002 -0.000001 -0.003001 0.375951 2 C 0.000002 0.000000 0.000000 0.000000 -0.000181 -0.039960 3 C -0.000016 0.000000 -0.000017 0.000000 0.004474 -0.027369 4 H 0.000000 0.000000 0.000000 0.000000 -0.000053 -0.003372 5 H 0.000001 0.000000 0.000020 0.000000 0.001367 0.002203 6 H -0.000001 0.000000 0.000000 0.000000 0.000089 0.002411 7 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.003038 8 N 0.002714 -0.000019 0.000334 0.000002 -0.051854 -0.042606 9 C -0.040230 0.003887 0.000545 -0.000785 0.353011 0.000896 10 C 0.297101 -0.076892 -0.103231 0.013139 -0.023614 -0.000132 11 C -0.026123 -0.001731 0.001411 0.000067 0.002751 0.000039 12 C 0.008469 0.000301 -0.000041 0.000003 -0.000065 -0.000153 13 C -0.000206 0.000005 0.000000 0.000000 0.000021 -0.000009 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 15 C 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000053 16 C 0.000000 0.000000 0.000000 0.000000 -0.000240 0.002304 17 C 0.000296 -0.000018 -0.000001 0.000002 0.002975 0.000146 18 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000238 19 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000173 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 26 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000004 0.000001 0.000000 0.000000 0.000000 0.000000 36 O 0.000842 -0.004770 0.000007 0.000014 -0.000054 0.000000 37 C 4.365070 0.583432 0.274314 -0.010520 -0.008955 0.000001 38 O 0.583432 8.025582 -0.093793 0.013043 0.000225 0.000000 39 O 0.274314 -0.093793 8.302721 0.218087 0.015329 0.000000 40 H -0.010520 0.013043 0.218087 0.361325 -0.000393 0.000000 41 H -0.008955 0.000225 0.015329 -0.000393 0.507470 0.000261 42 H 0.000001 0.000000 0.000000 0.000000 0.000261 0.558397 Mulliken charges: 1 1 C -0.001108 2 C -0.307101 3 C -0.332785 4 H 0.172355 5 H 0.182661 6 H 0.183773 7 H 0.164171 8 N -0.542454 9 C 0.036634 10 C -0.062320 11 C 0.390687 12 C 0.024427 13 C -0.276234 14 C 0.351254 15 C 0.296920 16 C -0.277852 17 C 0.324650 18 H 0.147538 19 N -0.483493 20 C -0.141966 21 H 0.151297 22 H 0.162828 23 C -0.137630 24 H 0.118249 25 H 0.142240 26 N -0.549792 27 C -0.136293 28 C -0.162178 29 H 0.178402 30 H 0.156073 31 H 0.122421 32 H 0.146478 33 H 0.302627 34 F -0.296723 35 H 0.181930 36 O -0.498768 37 C 0.553860 38 O -0.449251 39 O -0.615681 40 H 0.406016 41 H 0.200435 42 H 0.173703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.172595 2 C 0.040843 3 C 0.022231 8 N -0.542454 9 C 0.237070 10 C -0.062320 11 C 0.390687 12 C 0.024427 13 C -0.094304 14 C 0.351254 15 C 0.296920 16 C -0.130314 17 C 0.324650 19 N -0.483493 20 C 0.172159 23 C 0.122859 26 N -0.247165 27 C 0.132606 28 C 0.172297 34 F -0.296723 36 O -0.498768 37 C 0.553860 38 O -0.449251 39 O -0.209665 Electronic spatial extent (au): = 9214.4389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0331 Y= 8.6272 Z= 1.2605 Tot= 10.0672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.6367 YY= -138.7907 ZZ= -134.1940 XY= 19.4963 XZ= -5.8305 YZ= -0.1246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7629 YY= 0.0832 ZZ= 4.6798 XY= 19.4963 XZ= -5.8305 YZ= -0.1246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6481 YYY= 48.7505 ZZZ= 7.3570 XYY= -46.7933 XXY= 94.7790 XXZ= 35.2238 XZZ= -7.1004 YZZ= -2.0736 YYZ= 6.8701 XYZ= 5.8922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8261.2684 YYYY= -2707.6375 ZZZZ= -472.3030 XXXY= 492.4969 XXXZ= -58.8326 YYYX= 126.7867 YYYZ= 37.1505 ZZZX= -14.4759 ZZZY= 22.8666 XXYY= -2010.8991 XXZZ= -1375.2624 YYZZ= -538.5749 XXYZ= 43.0601 YYXZ= -21.1963 ZZXY= -18.8454 N-N= 2.077176665074D+03 E-N=-6.831836415687D+03 KE= 1.137988287115D+03 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 0.000006818 -0.000024885 0.000009649 2 6 0.000009258 0.000021052 -0.000008973 3 6 -0.000012241 0.000011631 0.000001374 4 1 -0.000000231 -0.000002576 -0.000000762 5 1 0.000009041 -0.000007241 -0.000001408 6 1 -0.000008615 -0.000008045 0.000005547 7 1 0.000008762 -0.000006342 -0.000003231 8 7 -0.000001593 0.000010829 -0.000016938 9 6 -0.000002037 -0.000016904 0.000014668 10 6 -0.000005165 0.000024155 -0.000012921 11 6 0.000011823 -0.000013094 0.000017205 12 6 0.000004435 0.000008165 -0.000004314 13 6 -0.000007566 0.000003855 0.000006346 14 6 -0.000007662 0.000005338 -0.000001940 15 6 0.000003387 -0.000001075 0.000003214 16 6 -0.000000043 -0.000009721 0.000001146 17 6 0.000001576 -0.000004614 0.000006599 18 1 0.000001802 0.000002836 -0.000001010 19 7 -0.000003639 -0.000008483 0.000001328 20 6 0.000000240 0.000001556 -0.000002957 21 1 -0.000000352 -0.000002798 0.000000272 22 1 0.000001702 -0.000004432 0.000000861 23 6 0.000003289 -0.000003425 -0.000000761 24 1 0.000000979 -0.000000632 -0.000001962 25 1 0.000001792 -0.000002864 -0.000002901 26 7 -0.000000725 -0.000002551 0.000000323 27 6 0.000001292 0.000000005 -0.000002741 28 6 0.000001338 -0.000001444 0.000002708 29 1 -0.000000409 -0.000002964 0.000001478 30 1 -0.000000463 -0.000001713 0.000000312 31 1 0.000000164 0.000000082 -0.000000486 32 1 -0.000000055 -0.000000117 -0.000000307 33 1 0.000001535 -0.000002202 -0.000002596 34 9 0.000003065 0.000000052 0.000003929 35 1 -0.000000820 0.000001137 0.000002606 36 8 -0.000010719 0.000012644 -0.000012856 37 6 -0.000004643 -0.000004899 0.000024349 38 8 0.000000621 0.000008905 -0.000007760 39 8 0.000002272 0.000008110 -0.000005500 40 1 0.000000522 0.000003905 -0.000000128 41 1 -0.000003831 0.000002621 -0.000003917 42 1 -0.000004900 0.000006142 -0.000007543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024885 RMS 0.000007268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018769 RMS 0.000003311 Search for a local minimum. Step number 1 out of a maximum of 248 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 --- 0.00646 0.00896 0.01049 0.01051 0.01061 Eigenvalues --- 0.01100 0.01298 0.01342 0.01524 0.01630 Eigenvalues --- 0.01680 0.01745 0.01778 0.01819 0.01881 Eigenvalues --- 0.01900 0.01957 0.01987 0.01993 0.02029 Eigenvalues --- 0.02120 0.02155 0.02194 0.02287 0.02353 Eigenvalues --- 0.02502 0.02577 0.02811 0.03035 0.03077 Eigenvalues --- 0.03579 0.03926 0.04284 0.04665 0.04759 Eigenvalues --- 0.05468 0.05746 0.06180 0.06346 0.07191 Eigenvalues --- 0.08289 0.08698 0.08836 0.09161 0.09385 Eigenvalues --- 0.09536 0.10399 0.10514 0.11120 0.11687 Eigenvalues --- 0.12665 0.15841 0.15990 0.15994 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16304 0.17290 Eigenvalues --- 0.20896 0.22361 0.23066 0.23407 0.23964 Eigenvalues --- 0.24856 0.24935 0.24963 0.24988 0.24994 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26511 0.27676 0.27873 0.29027 0.31618 Eigenvalues --- 0.32874 0.32884 0.33255 0.33565 0.33923 Eigenvalues --- 0.33987 0.34057 0.34093 0.34093 0.34533 Eigenvalues --- 0.34613 0.34838 0.34888 0.35151 0.35223 Eigenvalues --- 0.35300 0.35310 0.35331 0.35441 0.35814 Eigenvalues --- 0.36031 0.36031 0.36461 0.38449 0.39229 Eigenvalues --- 0.41487 0.42352 0.43350 0.44568 0.44767 Eigenvalues --- 0.44938 0.46716 0.49186 0.49610 0.49647 Eigenvalues --- 0.51706 0.52494 0.53535 0.91917 0.99772 RFO step: Lambda=-2.63259197D-08 EMin= 6.46113699D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012257 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85331 0.00000 0.00000 0.00001 0.00001 2.85331 R2 2.84632 0.00000 0.00000 0.00001 0.00001 2.84632 R3 2.73717 0.00001 0.00000 0.00003 0.00003 2.73720 R4 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 R5 2.84616 -0.00001 0.00000 -0.00002 -0.00002 2.84613 R6 2.05174 0.00000 0.00000 0.00000 0.00000 2.05174 R7 2.05314 0.00000 0.00000 0.00000 0.00000 2.05315 R8 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 R9 2.05142 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.57065 0.00000 0.00000 -0.00001 -0.00001 2.57064 R11 2.66227 0.00000 0.00000 -0.00001 -0.00001 2.66227 R12 2.59134 0.00002 0.00000 0.00003 0.00003 2.59138 R13 2.04374 0.00000 0.00000 -0.00001 -0.00001 2.04373 R14 2.78323 0.00000 0.00000 0.00000 0.00000 2.78323 R15 2.79238 0.00000 0.00000 0.00000 0.00000 2.79238 R16 2.80591 0.00000 0.00000 0.00001 0.00001 2.80593 R17 2.32062 0.00002 0.00000 0.00002 0.00002 2.32064 R18 2.65266 0.00001 0.00000 0.00002 0.00002 2.65268 R19 2.65892 0.00001 0.00000 0.00002 0.00002 2.65894 R20 2.59150 0.00000 0.00000 0.00001 0.00001 2.59151 R21 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R22 2.68606 0.00001 0.00000 0.00002 0.00002 2.68609 R23 2.56458 0.00000 0.00000 -0.00001 -0.00001 2.56457 R24 2.65441 0.00000 0.00000 0.00001 0.00001 2.65442 R25 2.63332 0.00001 0.00000 0.00002 0.00002 2.63334 R26 2.65423 0.00000 0.00000 0.00001 0.00001 2.65424 R27 2.04033 0.00000 0.00000 -0.00001 -0.00001 2.04032 R28 2.76503 0.00000 0.00000 0.00000 0.00000 2.76502 R29 2.78433 0.00000 0.00000 0.00000 0.00000 2.78433 R30 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R31 2.07459 0.00000 0.00000 0.00000 0.00000 2.07460 R32 2.90115 0.00000 0.00000 0.00000 0.00000 2.90116 R33 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 R34 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R35 2.76591 0.00000 0.00000 0.00000 0.00000 2.76591 R36 2.76850 0.00000 0.00000 0.00001 0.00001 2.76851 R37 1.92248 0.00000 0.00000 0.00000 0.00000 1.92248 R38 2.89793 0.00000 0.00000 0.00000 0.00000 2.89793 R39 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 R40 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R41 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R42 2.07352 0.00000 0.00000 0.00000 0.00000 2.07352 R43 2.28730 0.00001 0.00000 0.00001 0.00001 2.28731 R44 2.60261 0.00000 0.00000 0.00000 0.00000 2.60261 R45 1.84129 0.00000 0.00000 0.00000 0.00000 1.84130 A1 2.09068 0.00000 0.00000 -0.00001 -0.00001 2.09067 A2 2.04238 0.00000 0.00000 0.00003 0.00003 2.04241 A3 2.08862 0.00001 0.00000 0.00000 0.00000 2.08862 A4 2.04338 0.00000 0.00000 0.00005 0.00005 2.04343 A5 1.97966 0.00000 0.00000 -0.00004 -0.00004 1.97962 A6 2.04273 0.00001 0.00000 0.00003 0.00003 2.04277 A7 2.05708 -0.00001 0.00000 -0.00001 -0.00001 2.05707 A8 2.04646 0.00001 0.00000 0.00012 0.00012 2.04658 A9 2.07979 -0.00001 0.00000 -0.00011 -0.00011 2.07967 A10 2.00315 0.00000 0.00000 -0.00002 -0.00002 2.00313 A11 2.04620 -0.00001 0.00000 -0.00002 -0.00002 2.04619 A12 2.06354 0.00001 0.00000 0.00006 0.00006 2.06360 A13 2.07946 0.00000 0.00000 -0.00006 -0.00006 2.07940 A14 2.04674 0.00000 0.00000 0.00006 0.00006 2.04680 A15 1.99587 0.00000 0.00000 -0.00003 -0.00003 1.99584 A16 2.08527 0.00000 0.00000 0.00001 0.00001 2.08528 A17 2.10377 0.00000 0.00000 -0.00001 -0.00001 2.10376 A18 2.08951 0.00000 0.00000 0.00001 0.00001 2.08952 A19 2.18279 0.00000 0.00000 0.00001 0.00001 2.18280 A20 2.00283 0.00000 0.00000 0.00000 0.00000 2.00284 A21 2.09756 0.00000 0.00000 -0.00001 -0.00001 2.09754 A22 2.09237 -0.00001 0.00000 -0.00002 -0.00002 2.09235 A23 2.07384 0.00000 0.00000 0.00000 0.00000 2.07384 A24 2.11696 0.00000 0.00000 0.00002 0.00002 2.11697 A25 1.98175 0.00000 0.00000 0.00001 0.00001 1.98176 A26 2.18641 0.00000 0.00000 0.00000 0.00000 2.18641 A27 2.11501 0.00000 0.00000 -0.00002 -0.00002 2.11499 A28 2.07363 0.00000 0.00000 0.00001 0.00001 2.07364 A29 2.15037 0.00000 0.00000 0.00000 0.00000 2.15037 A30 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 A31 2.10884 0.00000 0.00000 0.00001 0.00001 2.10885 A32 2.06821 0.00000 0.00000 -0.00001 -0.00001 2.06820 A33 2.10578 0.00000 0.00000 0.00000 0.00000 2.10578 A34 2.14312 0.00000 0.00000 0.00000 0.00000 2.14312 A35 2.06619 0.00000 0.00000 -0.00001 -0.00001 2.06618 A36 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 A37 2.02379 0.00000 0.00000 0.00000 0.00000 2.02378 A38 2.10889 0.00000 0.00000 0.00000 0.00000 2.10890 A39 2.14857 0.00000 0.00000 0.00000 0.00000 2.14857 A40 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A41 2.07943 0.00000 0.00000 0.00001 0.00001 2.07945 A42 2.07820 0.00000 0.00000 -0.00001 -0.00001 2.07819 A43 2.06719 0.00000 0.00000 -0.00001 -0.00001 2.06718 A44 2.11066 0.00000 0.00000 0.00000 0.00000 2.11065 A45 2.10507 0.00000 0.00000 0.00001 0.00001 2.10508 A46 2.10676 0.00000 0.00000 0.00001 0.00001 2.10676 A47 2.11007 0.00000 0.00000 0.00001 0.00001 2.11009 A48 1.93536 0.00000 0.00000 0.00000 0.00000 1.93536 A49 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A50 1.86962 0.00000 0.00000 0.00001 0.00001 1.86962 A51 1.96090 0.00000 0.00000 0.00000 0.00000 1.96090 A52 1.87827 0.00000 0.00000 -0.00001 -0.00001 1.87826 A53 1.95105 0.00000 0.00000 0.00000 0.00000 1.95105 A54 1.88388 0.00000 0.00000 -0.00001 -0.00001 1.88387 A55 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A56 1.91367 0.00000 0.00000 0.00001 0.00001 1.91367 A57 1.88860 0.00000 0.00000 -0.00001 -0.00001 1.88859 A58 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A59 1.97052 0.00000 0.00000 0.00000 0.00000 1.97052 A60 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A61 1.94668 0.00000 0.00000 -0.00001 -0.00001 1.94668 A62 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A63 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A64 1.90804 0.00000 0.00000 0.00001 0.00001 1.90805 A65 1.97197 0.00000 0.00000 0.00000 0.00000 1.97197 A66 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A67 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A68 1.90885 0.00000 0.00000 -0.00001 -0.00001 1.90884 A69 1.88016 0.00000 0.00000 0.00000 0.00000 1.88017 A70 1.93485 0.00000 0.00000 0.00000 0.00000 1.93486 A71 1.91963 0.00000 0.00000 0.00001 0.00001 1.91963 A72 1.88368 0.00000 0.00000 0.00001 0.00001 1.88369 A73 1.93228 0.00000 0.00000 -0.00002 -0.00002 1.93227 A74 1.90200 0.00000 0.00000 0.00000 0.00000 1.90201 A75 1.89009 0.00000 0.00000 -0.00001 -0.00001 1.89008 A76 2.21833 0.00000 0.00000 0.00000 0.00000 2.21833 A77 1.95809 0.00001 0.00000 0.00004 0.00004 1.95814 A78 2.10675 -0.00001 0.00000 -0.00004 -0.00004 2.10671 A79 1.82178 0.00000 0.00000 0.00002 0.00002 1.82180 D1 -0.03056 0.00000 0.00000 0.00014 0.00014 -0.03043 D2 2.47075 0.00000 0.00000 0.00014 0.00014 2.47089 D3 -2.53892 0.00001 0.00000 0.00018 0.00018 -2.53874 D4 -0.03761 0.00001 0.00000 0.00018 0.00018 -0.03743 D5 -2.46165 0.00000 0.00000 -0.00008 -0.00008 -2.46173 D6 0.04120 0.00000 0.00000 -0.00007 -0.00007 0.04113 D7 0.04500 0.00000 0.00000 -0.00007 -0.00007 0.04493 D8 2.54785 0.00000 0.00000 -0.00006 -0.00006 2.54779 D9 1.99309 0.00000 0.00000 -0.00008 -0.00008 1.99301 D10 -1.25211 0.00000 0.00000 0.00004 0.00004 -1.25207 D11 0.76779 0.00000 0.00000 -0.00006 -0.00006 0.76773 D12 -2.47742 0.00000 0.00000 0.00006 0.00006 -2.47736 D13 -1.76052 0.00000 0.00000 -0.00010 -0.00010 -1.76061 D14 1.27747 0.00000 0.00000 0.00002 0.00002 1.27749 D15 2.55634 0.00000 0.00000 0.00000 0.00000 2.55635 D16 0.02653 0.00000 0.00000 0.00006 0.00006 0.02659 D17 0.01143 0.00000 0.00000 0.00004 0.00004 0.01147 D18 -2.51838 0.00000 0.00000 0.00009 0.00009 -2.51829 D19 3.10303 0.00000 0.00000 0.00005 0.00005 3.10309 D20 -0.04347 0.00000 0.00000 0.00008 0.00008 -0.04339 D21 0.06419 0.00000 0.00000 -0.00006 -0.00006 0.06413 D22 -3.08231 0.00000 0.00000 -0.00004 -0.00004 -3.08235 D23 -3.10305 0.00000 0.00000 -0.00001 -0.00001 -3.10306 D24 0.01386 0.00000 0.00000 -0.00003 -0.00003 0.01384 D25 -0.06532 0.00000 0.00000 0.00011 0.00011 -0.06521 D26 3.05159 0.00000 0.00000 0.00009 0.00009 3.05169 D27 -0.00948 0.00000 0.00000 -0.00011 -0.00011 -0.00959 D28 3.13805 0.00000 0.00000 -0.00003 -0.00003 3.13801 D29 3.13727 0.00000 0.00000 -0.00013 -0.00013 3.13714 D30 0.00161 0.00000 0.00000 -0.00005 -0.00005 0.00156 D31 -0.03754 0.00000 0.00000 0.00021 0.00021 -0.03734 D32 3.11125 0.00001 0.00000 0.00045 0.00045 3.11170 D33 3.09797 0.00000 0.00000 0.00013 0.00013 3.09810 D34 -0.03642 0.00000 0.00000 0.00037 0.00037 -0.03605 D35 3.06899 0.00000 0.00000 -0.00028 -0.00028 3.06871 D36 -0.06950 0.00000 0.00000 0.00003 0.00003 -0.06947 D37 -0.06658 0.00000 0.00000 -0.00021 -0.00021 -0.06679 D38 3.07811 0.00000 0.00000 0.00011 0.00011 3.07822 D39 -3.10531 0.00000 0.00000 -0.00017 -0.00017 -3.10547 D40 0.03349 0.00000 0.00000 -0.00016 -0.00016 0.03333 D41 0.02941 0.00000 0.00000 -0.00040 -0.00040 0.02901 D42 -3.11498 0.00000 0.00000 -0.00040 -0.00040 -3.11537 D43 3.13278 0.00000 0.00000 -0.00002 -0.00002 3.13276 D44 -0.03723 0.00000 0.00000 -0.00001 -0.00001 -0.03724 D45 -0.00616 0.00000 0.00000 -0.00002 -0.00002 -0.00618 D46 3.10701 0.00000 0.00000 -0.00002 -0.00002 3.10700 D47 0.01656 0.00000 0.00000 0.00001 0.00001 0.01657 D48 -3.10043 0.00000 0.00000 0.00003 0.00003 -3.10041 D49 -3.12781 0.00000 0.00000 0.00001 0.00001 -3.12779 D50 0.03838 0.00000 0.00000 0.00003 0.00003 0.03842 D51 -0.03419 0.00000 0.00000 0.00000 0.00000 -0.03418 D52 3.08997 0.00000 0.00000 -0.00005 -0.00005 3.08992 D53 3.13644 0.00000 0.00000 0.00000 0.00000 3.13644 D54 -0.02259 0.00000 0.00000 -0.00005 -0.00005 -0.02265 D55 0.04003 0.00000 0.00000 0.00000 0.00000 0.04003 D56 3.11681 0.00000 0.00000 -0.00001 -0.00001 3.11681 D57 -3.08405 0.00000 0.00000 0.00006 0.00006 -3.08399 D58 -0.00727 0.00000 0.00000 0.00005 0.00005 -0.00722 D59 -0.00677 0.00000 0.00000 0.00001 0.00001 -0.00676 D60 -3.12032 0.00000 0.00000 -0.00005 -0.00005 -3.12037 D61 -3.08192 0.00000 0.00000 0.00001 0.00001 -3.08191 D62 0.08771 0.00000 0.00000 -0.00004 -0.00004 0.08767 D63 -2.86977 0.00000 0.00000 0.00011 0.00011 -2.86965 D64 0.84767 0.00000 0.00000 0.00007 0.00007 0.84775 D65 0.20225 0.00000 0.00000 0.00010 0.00010 0.20236 D66 -2.36349 0.00000 0.00000 0.00006 0.00006 -2.36342 D67 3.13479 0.00000 0.00000 -0.00001 -0.00001 3.13479 D68 -0.03202 0.00000 0.00000 -0.00002 -0.00002 -0.03204 D69 -0.03482 0.00000 0.00000 0.00005 0.00005 -0.03477 D70 3.08156 0.00000 0.00000 0.00003 0.00003 3.08159 D71 0.52966 0.00000 0.00000 -0.00002 -0.00002 0.52963 D72 2.56428 0.00000 0.00000 -0.00003 -0.00003 2.56425 D73 -1.65302 0.00000 0.00000 -0.00003 -0.00003 -1.65305 D74 -3.13569 0.00000 0.00000 0.00002 0.00002 -3.13567 D75 -1.10107 0.00000 0.00000 0.00001 0.00001 -1.10106 D76 0.96482 0.00000 0.00000 0.00001 0.00001 0.96483 D77 1.66089 0.00000 0.00000 0.00005 0.00005 1.66094 D78 -0.48190 0.00000 0.00000 0.00007 0.00007 -0.48184 D79 -2.54054 0.00000 0.00000 0.00006 0.00006 -2.54047 D80 -0.95581 0.00000 0.00000 0.00001 0.00001 -0.95579 D81 -3.09860 0.00000 0.00000 0.00003 0.00003 -3.09857 D82 1.12596 0.00000 0.00000 0.00003 0.00003 1.12598 D83 1.16335 0.00000 0.00000 -0.00003 -0.00003 1.16332 D84 -3.06064 0.00000 0.00000 -0.00002 -0.00002 -3.06066 D85 -0.98989 0.00000 0.00000 -0.00002 -0.00002 -0.98992 D86 -1.00005 0.00000 0.00000 -0.00004 -0.00004 -1.00009 D87 1.05915 0.00000 0.00000 -0.00003 -0.00003 1.05912 D88 3.12990 0.00000 0.00000 -0.00003 -0.00003 3.12986 D89 -3.06238 0.00000 0.00000 -0.00002 -0.00002 -3.06240 D90 -1.00318 0.00000 0.00000 -0.00002 -0.00002 -1.00319 D91 1.06757 0.00000 0.00000 -0.00002 -0.00002 1.06755 D92 1.03739 0.00000 0.00000 0.00002 0.00002 1.03741 D93 -3.10912 0.00000 0.00000 0.00001 0.00001 -3.10912 D94 -1.07831 0.00000 0.00000 0.00002 0.00002 -1.07829 D95 1.05836 0.00000 0.00000 0.00001 0.00001 1.05837 D96 3.11645 0.00000 0.00000 0.00002 0.00002 3.11647 D97 -1.03007 0.00000 0.00000 0.00001 0.00001 -1.03006 D98 -1.05450 0.00000 0.00000 0.00000 0.00000 -1.05451 D99 1.05947 0.00000 0.00000 0.00000 0.00000 1.05946 D100 -3.13737 0.00000 0.00000 0.00000 0.00000 -3.13737 D101 3.09211 0.00000 0.00000 0.00001 0.00001 3.09211 D102 -1.07711 0.00000 0.00000 0.00001 0.00001 -1.07710 D103 1.00924 0.00000 0.00000 0.00001 0.00001 1.00925 D104 0.99385 0.00000 0.00000 -0.00001 -0.00001 0.99384 D105 3.12929 0.00000 0.00000 -0.00002 -0.00002 3.12928 D106 -1.07687 0.00000 0.00000 -0.00003 -0.00003 -1.07690 D107 -1.16542 0.00000 0.00000 -0.00001 -0.00001 -1.16544 D108 0.97002 0.00000 0.00000 -0.00002 -0.00002 0.97000 D109 3.04705 0.00000 0.00000 -0.00003 -0.00003 3.04702 D110 3.06980 0.00000 0.00000 -0.00001 -0.00001 3.06979 D111 -1.07795 0.00000 0.00000 -0.00001 -0.00001 -1.07796 D112 0.99908 0.00000 0.00000 -0.00003 -0.00003 0.99905 D113 3.12705 0.00000 0.00000 -0.00017 -0.00017 3.12688 D114 -0.01167 0.00000 0.00000 0.00012 0.00012 -0.01154 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.316301D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5062 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4484 -DE/DX = 0.0 ! ! R4 R(1,42) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5061 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0857 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0865 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0858 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3603 -DE/DX = 0.0 ! ! R11 R(8,17) 1.4088 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3713 -DE/DX = 0.0 ! ! R13 R(9,41) 1.0815 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4728 -DE/DX = 0.0 ! ! R15 R(10,37) 1.4777 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4848 -DE/DX = 0.0 ! ! R17 R(11,36) 1.228 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4037 -DE/DX = 0.0 ! ! R19 R(12,17) 1.407 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3714 -DE/DX = 0.0 ! ! R21 R(13,35) 1.0846 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4214 -DE/DX = 0.0 ! ! R23 R(14,34) 1.3571 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4047 -DE/DX = 0.0 ! ! R25 R(15,19) 1.3935 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4046 -DE/DX = 0.0 ! ! R27 R(16,18) 1.0797 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4632 -DE/DX = 0.0 ! ! R29 R(19,28) 1.4734 -DE/DX = 0.0 ! ! R30 R(20,21) 1.0924 -DE/DX = 0.0 ! ! R31 R(20,22) 1.0978 -DE/DX = 0.0 ! ! R32 R(20,23) 1.5352 -DE/DX = 0.0 ! ! R33 R(23,24) 1.1073 -DE/DX = 0.0 ! ! R34 R(23,25) 1.0966 -DE/DX = 0.0 ! ! R35 R(23,26) 1.4637 -DE/DX = 0.0 ! ! R36 R(26,27) 1.465 -DE/DX = 0.0 ! ! R37 R(26,33) 1.0173 -DE/DX = 0.0 ! ! R38 R(27,28) 1.5335 -DE/DX = 0.0 ! ! R39 R(27,31) 1.1074 -DE/DX = 0.0 ! ! R40 R(27,32) 1.0963 -DE/DX = 0.0 ! ! R41 R(28,29) 1.0871 -DE/DX = 0.0 ! ! R42 R(28,30) 1.0973 -DE/DX = 0.0 ! ! R43 R(37,38) 1.2104 -DE/DX = 0.0 ! ! R44 R(37,39) 1.3772 -DE/DX = 0.0 ! ! R45 R(39,40) 0.9744 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.7871 -DE/DX = 0.0 ! ! A2 A(2,1,42) 117.0197 -DE/DX = 0.0 ! ! A3 A(3,1,8) 119.6694 -DE/DX = 0.0 ! ! A4 A(3,1,42) 117.0769 -DE/DX = 0.0 ! ! A5 A(8,1,42) 113.4261 -DE/DX = 0.0 ! ! A6 A(1,2,6) 117.0401 -DE/DX = 0.0 ! ! A7 A(1,2,7) 117.8618 -DE/DX = 0.0 ! ! A8 A(3,2,6) 117.2536 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.163 -DE/DX = 0.0 ! ! A10 A(6,2,7) 114.772 -DE/DX = 0.0 ! ! A11 A(1,3,4) 117.2387 -DE/DX = 0.0 ! ! A12 A(1,3,5) 118.2321 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.144 -DE/DX = 0.0 ! ! A14 A(2,3,5) 117.2695 -DE/DX = 0.0 ! ! A15 A(4,3,5) 114.3551 -DE/DX = 0.0 ! ! A16 A(1,8,9) 119.4773 -DE/DX = 0.0 ! ! A17 A(1,8,17) 120.5369 -DE/DX = 0.0 ! ! A18 A(9,8,17) 119.7201 -DE/DX = 0.0 ! ! A19 A(8,9,10) 125.0644 -DE/DX = 0.0 ! ! A20 A(8,9,41) 114.7539 -DE/DX = 0.0 ! ! A21 A(10,9,41) 120.1811 -DE/DX = 0.0 ! ! A22 A(9,10,11) 119.884 -DE/DX = 0.0 ! ! A23 A(9,10,37) 118.8224 -DE/DX = 0.0 ! ! A24 A(11,10,37) 121.2927 -DE/DX = 0.0 ! ! A25 A(10,11,12) 113.5459 -DE/DX = 0.0 ! ! A26 A(10,11,36) 125.2719 -DE/DX = 0.0 ! ! A27 A(12,11,36) 121.1809 -DE/DX = 0.0 ! ! A28 A(11,12,13) 118.8101 -DE/DX = 0.0 ! ! A29 A(11,12,17) 123.2071 -DE/DX = 0.0 ! ! A30 A(13,12,17) 117.9827 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.8277 -DE/DX = 0.0 ! ! A32 A(12,13,35) 118.4997 -DE/DX = 0.0 ! ! A33 A(14,13,35) 120.6523 -DE/DX = 0.0 ! ! A34 A(13,14,15) 122.7916 -DE/DX = 0.0 ! ! A35 A(13,14,34) 118.3839 -DE/DX = 0.0 ! ! A36 A(15,14,34) 118.8171 -DE/DX = 0.0 ! ! A37 A(14,15,16) 115.9545 -DE/DX = 0.0 ! ! A38 A(14,15,19) 120.8306 -DE/DX = 0.0 ! ! A39 A(16,15,19) 123.104 -DE/DX = 0.0 ! ! A40 A(15,16,17) 121.7661 -DE/DX = 0.0 ! ! A41 A(15,16,18) 119.1428 -DE/DX = 0.0 ! ! A42 A(17,16,18) 119.072 -DE/DX = 0.0 ! ! A43 A(8,17,12) 118.4413 -DE/DX = 0.0 ! ! A44 A(8,17,16) 120.9317 -DE/DX = 0.0 ! ! A45 A(12,17,16) 120.6117 -DE/DX = 0.0 ! ! A46 A(15,19,20) 120.7082 -DE/DX = 0.0 ! ! A47 A(15,19,28) 120.8983 -DE/DX = 0.0 ! ! A48 A(20,19,28) 110.8882 -DE/DX = 0.0 ! ! A49 A(19,20,21) 109.7866 -DE/DX = 0.0 ! ! A50 A(19,20,22) 107.1211 -DE/DX = 0.0 ! ! A51 A(19,20,23) 112.3512 -DE/DX = 0.0 ! ! A52 A(21,20,22) 107.6167 -DE/DX = 0.0 ! ! A53 A(21,20,23) 111.7868 -DE/DX = 0.0 ! ! A54 A(22,20,23) 107.9383 -DE/DX = 0.0 ! ! A55 A(20,23,24) 109.3878 -DE/DX = 0.0 ! ! A56 A(20,23,25) 109.6451 -DE/DX = 0.0 ! ! A57 A(20,23,26) 108.2089 -DE/DX = 0.0 ! ! A58 A(24,23,25) 107.7728 -DE/DX = 0.0 ! ! A59 A(24,23,26) 112.9022 -DE/DX = 0.0 ! ! A60 A(25,23,26) 108.8938 -DE/DX = 0.0 ! ! A61 A(23,26,27) 111.5368 -DE/DX = 0.0 ! ! A62 A(23,26,33) 110.036 -DE/DX = 0.0 ! ! A63 A(27,26,33) 110.0453 -DE/DX = 0.0 ! ! A64 A(26,27,28) 109.3228 -DE/DX = 0.0 ! ! A65 A(26,27,31) 112.9854 -DE/DX = 0.0 ! ! A66 A(26,27,32) 108.729 -DE/DX = 0.0 ! ! A67 A(28,27,31) 108.651 -DE/DX = 0.0 ! ! A68 A(28,27,32) 109.369 -DE/DX = 0.0 ! ! A69 A(31,27,32) 107.7254 -DE/DX = 0.0 ! ! A70 A(19,28,27) 110.8589 -DE/DX = 0.0 ! ! A71 A(19,28,29) 109.9865 -DE/DX = 0.0 ! ! A72 A(19,28,30) 107.9271 -DE/DX = 0.0 ! ! A73 A(27,28,29) 110.7116 -DE/DX = 0.0 ! ! A74 A(27,28,30) 108.9767 -DE/DX = 0.0 ! ! A75 A(29,28,30) 108.2939 -DE/DX = 0.0 ! ! A76 A(10,37,38) 127.1012 -DE/DX = 0.0 ! ! A77 A(10,37,39) 112.1905 -DE/DX = 0.0 ! ! A78 A(38,37,39) 120.7081 -DE/DX = 0.0 ! ! A79 A(37,39,40) 104.3802 -DE/DX = 0.0 ! ! D1 D(8,1,2,6) -1.751 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 141.5636 -DE/DX = 0.0 ! ! D3 D(42,1,2,6) -145.4695 -DE/DX = 0.0 ! ! D4 D(42,1,2,7) -2.155 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) -141.0424 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) 2.3608 -DE/DX = 0.0 ! ! D7 D(42,1,3,4) 2.5782 -DE/DX = 0.0 ! ! D8 D(42,1,3,5) 145.9813 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) 114.1958 -DE/DX = 0.0 ! ! D10 D(2,1,8,17) -71.7406 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) 43.9909 -DE/DX = 0.0 ! ! D12 D(3,1,8,17) -141.9455 -DE/DX = 0.0 ! ! D13 D(42,1,8,9) -100.8701 -DE/DX = 0.0 ! ! D14 D(42,1,8,17) 73.1935 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 146.4676 -DE/DX = 0.0 ! ! D16 D(6,2,3,5) 1.5198 -DE/DX = 0.0 ! ! D17 D(7,2,3,4) 0.655 -DE/DX = 0.0 ! ! D18 D(7,2,3,5) -144.2928 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 177.7907 -DE/DX = 0.0 ! ! D20 D(1,8,9,41) -2.4906 -DE/DX = 0.0 ! ! D21 D(17,8,9,10) 3.6781 -DE/DX = 0.0 ! ! D22 D(17,8,9,41) -176.6033 -DE/DX = 0.0 ! ! D23 D(1,8,17,12) -177.7917 -DE/DX = 0.0 ! ! D24 D(1,8,17,16) 0.7941 -DE/DX = 0.0 ! ! D25 D(9,8,17,12) -3.7425 -DE/DX = 0.0 ! ! D26 D(9,8,17,16) 174.8434 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) -0.5431 -DE/DX = 0.0 ! ! D28 D(8,9,10,37) 179.7967 -DE/DX = 0.0 ! ! D29 D(41,9,10,11) 179.7524 -DE/DX = 0.0 ! ! D30 D(41,9,10,37) 0.0923 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) -2.1511 -DE/DX = 0.0 ! ! D32 D(9,10,11,36) 178.2615 -DE/DX = 0.0 ! ! D33 D(37,10,11,12) 177.5004 -DE/DX = 0.0 ! ! D34 D(37,10,11,36) -2.0869 -DE/DX = 0.0 ! ! D35 D(9,10,37,38) 175.8404 -DE/DX = 0.0 ! ! D36 D(9,10,37,39) -3.982 -DE/DX = 0.0 ! ! D37 D(11,10,37,38) -3.8147 -DE/DX = 0.0 ! ! D38 D(11,10,37,39) 176.3628 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) -177.9209 -DE/DX = 0.0 ! ! D40 D(10,11,12,17) 1.9188 -DE/DX = 0.0 ! ! D41 D(36,11,12,13) 1.6853 -DE/DX = 0.0 ! ! D42 D(36,11,12,17) -178.475 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) 179.4952 -DE/DX = 0.0 ! ! D44 D(11,12,13,35) -2.1331 -DE/DX = 0.0 ! ! D45 D(17,12,13,14) -0.353 -DE/DX = 0.0 ! ! D46 D(17,12,13,35) 178.0187 -DE/DX = 0.0 ! ! D47 D(11,12,17,8) 0.9488 -DE/DX = 0.0 ! ! D48 D(11,12,17,16) -177.6417 -DE/DX = 0.0 ! ! D49 D(13,12,17,8) -179.2102 -DE/DX = 0.0 ! ! D50 D(13,12,17,16) 2.1993 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) -1.9587 -DE/DX = 0.0 ! ! D52 D(12,13,14,34) 177.042 -DE/DX = 0.0 ! ! D53 D(35,13,14,15) 179.7047 -DE/DX = 0.0 ! ! D54 D(35,13,14,34) -1.2945 -DE/DX = 0.0 ! ! D55 D(13,14,15,16) 2.2935 -DE/DX = 0.0 ! ! D56 D(13,14,15,19) 178.5803 -DE/DX = 0.0 ! ! D57 D(34,14,15,16) -176.7031 -DE/DX = 0.0 ! ! D58 D(34,14,15,19) -0.4163 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) -0.3877 -DE/DX = 0.0 ! ! D60 D(14,15,16,18) -178.7813 -DE/DX = 0.0 ! ! D61 D(19,15,16,17) -176.5812 -DE/DX = 0.0 ! ! D62 D(19,15,16,18) 5.0252 -DE/DX = 0.0 ! ! D63 D(14,15,19,20) -164.4256 -DE/DX = 0.0 ! ! D64 D(14,15,19,28) 48.5682 -DE/DX = 0.0 ! ! D65 D(16,15,19,20) 11.5883 -DE/DX = 0.0 ! ! D66 D(16,15,19,28) -135.4179 -DE/DX = 0.0 ! ! D67 D(15,16,17,8) 179.6104 -DE/DX = 0.0 ! ! D68 D(15,16,17,12) -1.8344 -DE/DX = 0.0 ! ! D69 D(18,16,17,8) -1.9949 -DE/DX = 0.0 ! ! D70 D(18,16,17,12) 176.5602 -DE/DX = 0.0 ! ! D71 D(15,19,20,21) 30.347 -DE/DX = 0.0 ! ! D72 D(15,19,20,22) 146.9223 -DE/DX = 0.0 ! ! D73 D(15,19,20,23) -94.711 -DE/DX = 0.0 ! ! D74 D(28,19,20,21) -179.6619 -DE/DX = 0.0 ! ! D75 D(28,19,20,22) -63.0867 -DE/DX = 0.0 ! ! D76 D(28,19,20,23) 55.2801 -DE/DX = 0.0 ! ! D77 D(15,19,28,27) 95.1618 -DE/DX = 0.0 ! ! D78 D(15,19,28,29) -27.611 -DE/DX = 0.0 ! ! D79 D(15,19,28,30) -145.562 -DE/DX = 0.0 ! ! D80 D(20,19,28,27) -54.7637 -DE/DX = 0.0 ! ! D81 D(20,19,28,29) -177.5365 -DE/DX = 0.0 ! ! D82 D(20,19,28,30) 64.5125 -DE/DX = 0.0 ! ! D83 D(19,20,23,24) 66.655 -DE/DX = 0.0 ! ! D84 D(19,20,23,25) -175.3616 -DE/DX = 0.0 ! ! D85 D(19,20,23,26) -56.7167 -DE/DX = 0.0 ! ! D86 D(21,20,23,24) -57.2985 -DE/DX = 0.0 ! ! D87 D(21,20,23,25) 60.6849 -DE/DX = 0.0 ! ! D88 D(21,20,23,26) 179.3299 -DE/DX = 0.0 ! ! D89 D(22,20,23,24) -175.4613 -DE/DX = 0.0 ! ! D90 D(22,20,23,25) -57.4779 -DE/DX = 0.0 ! ! D91 D(22,20,23,26) 61.1671 -DE/DX = 0.0 ! ! D92 D(20,23,26,27) 59.4383 -DE/DX = 0.0 ! ! D93 D(20,23,26,33) -178.1396 -DE/DX = 0.0 ! ! D94 D(24,23,26,27) -61.7825 -DE/DX = 0.0 ! ! D95 D(24,23,26,33) 60.6396 -DE/DX = 0.0 ! ! D96 D(25,23,26,27) 178.5594 -DE/DX = 0.0 ! ! D97 D(25,23,26,33) -59.0186 -DE/DX = 0.0 ! ! D98 D(23,26,27,28) -60.4186 -DE/DX = 0.0 ! ! D99 D(23,26,27,31) 60.7029 -DE/DX = 0.0 ! ! D100 D(23,26,27,32) -179.758 -DE/DX = 0.0 ! ! D101 D(33,26,27,28) 177.1647 -DE/DX = 0.0 ! ! D102 D(33,26,27,31) -61.7138 -DE/DX = 0.0 ! ! D103 D(33,26,27,32) 57.8252 -DE/DX = 0.0 ! ! D104 D(26,27,28,19) 56.9435 -DE/DX = 0.0 ! ! D105 D(26,27,28,29) 179.2952 -DE/DX = 0.0 ! ! D106 D(26,27,28,30) -61.6999 -DE/DX = 0.0 ! ! D107 D(31,27,28,19) -66.7737 -DE/DX = 0.0 ! ! D108 D(31,27,28,29) 55.578 -DE/DX = 0.0 ! ! D109 D(31,27,28,30) 174.5829 -DE/DX = 0.0 ! ! D110 D(32,27,28,19) 175.8865 -DE/DX = 0.0 ! ! D111 D(32,27,28,29) -61.7618 -DE/DX = 0.0 ! ! D112 D(32,27,28,30) 57.2431 -DE/DX = 0.0 ! ! D113 D(10,37,39,40) 179.1669 -DE/DX = 0.0 ! ! D114 D(38,37,39,40) -0.6684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509905 3 6 0 1.303294 0.000000 0.755035 4 1 0 1.896024 -0.909218 0.723318 5 1 0 1.887421 0.914868 0.771162 6 1 0 -0.288679 0.922958 2.003494 7 1 0 -0.317738 -0.906453 2.017659 8 7 0 -0.411740 1.187733 -0.719559 9 6 0 0.497568 1.862622 -1.473336 10 6 0 0.223833 2.971052 -2.232849 11 6 0 -1.146954 3.507582 -2.280705 12 6 0 -2.123709 2.710298 -1.496488 13 6 0 -3.472784 3.098144 -1.501659 14 6 0 -4.411524 2.385720 -0.800335 15 6 0 -4.096415 1.207833 -0.069803 16 6 0 -2.742856 0.832502 -0.062684 17 6 0 -1.765833 1.575721 -0.745204 18 1 0 -2.448916 -0.065310 0.460071 19 7 0 -5.077468 0.531820 0.652944 20 6 0 -4.710466 -0.461712 1.662461 21 1 0 -3.748612 -0.198061 2.108261 22 1 0 -5.468613 -0.412506 2.454937 23 6 0 -4.705651 -1.890478 1.100751 24 1 0 -3.892787 -1.989676 0.355366 25 1 0 -4.507064 -2.603933 1.909550 26 7 0 -6.029310 -2.165973 0.540109 27 6 0 -6.368816 -1.221027 -0.526717 28 6 0 -6.376900 0.203564 0.040866 29 1 0 -6.614604 0.925670 -0.736193 30 1 0 -7.144926 0.272280 0.821500 31 1 0 -5.662467 -1.258773 -1.378798 32 1 0 -7.366668 -1.465670 -0.909266 33 1 0 -6.066581 -3.119159 0.186541 34 9 0 -5.690542 2.839336 -0.790035 35 1 0 -3.752706 3.990253 -2.051393 36 8 0 -1.495541 4.508234 -2.901359 37 6 0 1.321242 3.599787 -2.996965 38 8 0 1.236070 4.532215 -3.764013 39 8 0 2.535717 2.997272 -2.754431 40 1 0 3.164359 3.484795 -3.317041 41 1 0 1.501593 1.462226 -1.437883 42 1 0 -0.286355 -0.927236 -0.494887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509905 0.000000 3 C 1.506205 1.506123 0.000000 4 H 2.223684 2.245062 1.085823 0.000000 5 H 2.234733 2.223754 1.085563 1.824733 0.000000 6 H 2.224674 1.085733 2.223709 3.125483 2.500823 7 H 2.234628 1.086476 2.245801 2.564384 3.119886 8 N 1.448449 2.559443 2.554697 3.435822 2.753696 9 C 2.426448 3.551993 3.013999 3.803165 2.804942 10 C 3.723287 4.783875 4.349694 5.156709 4.002437 11 C 4.338231 5.290308 5.246195 6.147519 5.024290 12 C 3.754375 4.571023 4.915223 5.846938 4.945196 13 C 4.890165 5.543307 6.123895 7.059290 6.218055 14 C 5.078754 5.521812 6.385138 7.277588 6.656554 15 C 4.271341 4.553565 5.594290 6.404707 6.049739 16 C 2.867097 3.269457 4.211063 5.017030 4.705480 17 C 2.481208 3.269033 3.762068 4.662689 4.010281 18 H 2.492613 2.665259 3.764353 4.433957 4.456606 19 N 5.146829 5.176668 6.403701 7.121174 6.976415 20 C 5.016517 4.735498 6.099337 6.687896 6.798639 21 H 4.305356 3.801230 5.233757 5.855401 5.898416 22 H 6.008545 5.564978 6.994181 7.581761 7.662131 23 C 5.189288 5.087678 6.308791 6.684866 7.172669 24 H 4.386216 4.521677 5.578334 5.900263 6.482288 25 H 5.544409 5.220518 6.470984 6.728947 7.386969 26 N 6.429288 6.479547 7.648838 8.026451 8.498211 27 C 6.506162 6.797099 7.873695 8.364651 8.626237 28 C 6.380279 6.547088 7.716013 8.375278 8.326961 29 H 6.719511 7.046617 8.110101 8.827671 8.634620 30 H 7.197150 7.183175 8.452868 9.118352 9.055315 31 H 5.962308 6.480173 7.393212 7.853143 8.145418 32 H 7.565894 7.891031 8.949097 9.421912 9.702008 33 H 6.824027 6.948658 8.022929 8.281004 8.937633 34 F 6.408452 6.762678 7.704727 8.596387 7.972856 35 H 5.849199 6.533587 7.025759 7.975712 7.016825 36 O 5.565851 6.482289 6.444134 7.347774 6.151757 37 C 4.866821 5.917434 5.199643 5.873841 4.661344 38 O 6.019687 7.062793 6.400569 7.083846 5.837574 39 O 4.795873 5.796384 4.776909 5.269214 4.145661 40 H 5.758448 6.742134 5.673549 6.102502 4.994848 41 H 2.541730 3.616951 2.643163 3.232663 2.308320 42 H 1.089348 2.227321 2.224648 2.499425 3.117936 6 7 8 9 10 6 H 0.000000 7 H 1.829697 0.000000 8 N 2.738662 3.447726 0.000000 9 C 3.686393 4.529850 1.360329 0.000000 10 C 4.733282 5.778855 2.423681 1.371280 0.000000 11 C 5.076542 6.216690 2.891266 2.462152 1.472824 12 C 4.337257 5.356458 2.419227 2.755028 2.474100 13 C 5.211148 6.194895 3.692065 4.158246 3.770380 14 C 5.196055 5.961424 4.176119 4.982543 4.886843 15 C 4.344948 4.806881 3.741580 4.848024 5.143175 16 C 3.209401 3.637717 2.447810 3.681227 4.252559 17 C 3.188012 3.986424 1.408815 2.394884 2.849352 18 H 2.832923 2.770473 2.666783 4.017057 4.859516 19 N 4.990940 5.156172 4.907444 6.113356 6.510103 20 C 4.646054 4.429449 5.183988 6.508407 7.162724 21 H 3.638516 3.504415 4.588214 5.924888 6.683475 22 H 5.368332 5.192948 6.181437 7.496856 8.113430 23 C 5.314133 4.589423 5.588075 6.912681 7.684216 24 H 4.918268 4.088712 4.834158 6.120422 6.946527 25 H 5.499324 4.521457 6.169329 7.512680 8.403649 26 N 6.681156 6.032545 6.662672 7.929922 8.554538 27 C 6.925800 6.571784 6.428535 7.586316 7.996713 28 C 6.437070 6.469412 6.093436 7.232121 7.509889 29 H 6.893709 7.112728 6.208420 7.211397 7.292996 30 H 6.987748 7.030697 6.967690 8.136533 8.420868 31 H 6.713974 6.342411 5.830104 6.906379 7.298585 32 H 8.017958 7.652910 7.446312 8.558149 8.891124 33 H 7.281770 6.426371 7.165721 8.406032 9.083689 34 F 6.376240 7.126086 5.531592 6.301870 6.089244 35 H 6.152227 7.234218 4.559601 4.788089 4.109082 36 O 6.194215 7.409642 4.118325 3.607076 2.401266 37 C 5.895918 6.938221 3.742701 2.453086 1.477663 38 O 6.972498 8.088335 4.813475 3.594345 2.409630 39 O 5.909132 6.793683 4.012809 2.661333 2.370136 40 H 6.840656 7.737383 4.981154 3.625255 3.175862 41 H 3.916498 4.567425 2.062081 1.081500 2.131010 42 H 3.108879 2.512828 2.130561 3.058628 4.298541 11 12 13 14 15 11 C 0.000000 12 C 1.484826 0.000000 13 C 2.486773 1.403729 0.000000 14 C 3.755993 2.413312 1.371362 0.000000 15 C 4.344681 2.860839 2.452020 1.421403 0.000000 16 C 3.823948 2.442387 2.781471 2.396053 1.404653 17 C 2.544182 1.407042 2.409083 2.767457 2.454205 18 H 4.687485 3.411434 3.860588 3.383490 2.148468 19 N 5.736758 4.253294 3.715285 2.447948 1.393492 20 C 6.633436 5.170291 4.920984 3.776586 2.482977 21 H 6.305826 4.908470 4.896180 3.946557 2.615620 22 H 7.514661 6.045994 5.653552 4.420894 3.298900 23 C 7.296412 5.880409 5.760109 4.688978 3.367625 24 H 6.686428 5.352453 5.432390 4.555088 3.232074 25 H 8.136288 6.747038 6.724564 5.678842 4.314630 26 N 7.998976 6.571108 6.198029 5.013176 3.935815 27 C 7.259756 5.866575 5.290817 4.112722 3.357370 28 C 6.607462 5.170764 4.380852 3.054853 2.494276 29 H 6.240752 4.891941 3.895718 2.643752 2.620108 30 H 7.487758 6.043974 5.183358 3.816866 3.311057 31 H 6.627325 5.318851 4.877759 3.896384 3.201582 32 H 8.080775 6.728459 6.028405 4.855713 4.306608 33 H 8.614158 7.236117 6.944973 5.832395 4.761315 34 F 4.828337 3.638410 2.343467 1.357115 2.392023 35 H 2.659982 2.144723 1.084629 2.138623 3.433175 36 O 1.228018 2.366608 2.803035 4.174005 5.067041 37 C 2.571677 3.861387 5.046809 6.258094 6.606114 38 O 2.988123 4.444003 5.417390 6.729498 7.289314 39 O 3.747919 4.834772 6.138542 7.242696 7.375263 40 H 4.434178 5.646054 6.891791 8.058274 8.273328 41 H 3.450889 3.834571 5.236863 6.018659 5.768367 42 H 4.857714 4.196514 5.231693 5.299622 4.388141 16 17 18 19 20 16 C 0.000000 17 C 1.404558 0.000000 18 H 1.079694 2.147621 0.000000 19 N 2.460274 3.743190 2.702416 0.000000 20 C 2.919350 4.314956 2.591811 1.463188 0.000000 21 H 2.605112 3.901279 2.103180 2.101555 1.092434 22 H 3.913849 5.282474 3.635741 2.071697 1.097828 23 C 3.552572 4.905570 2.972299 2.491246 1.535225 24 H 3.076003 4.295026 2.408093 2.801779 2.170662 25 H 4.337190 5.659644 3.575132 3.425984 2.165996 26 N 4.489431 5.816317 4.151917 2.863009 2.429718 27 C 4.192838 5.390454 4.204170 2.476217 2.849418 28 C 3.689521 4.874696 3.959430 1.473402 2.418504 29 H 3.930996 4.892161 4.445902 2.108935 3.362158 30 H 4.524804 5.752231 4.721981 2.090491 2.678162 31 H 3.824881 4.859996 3.890077 2.770635 3.284945 32 H 5.232393 6.375448 5.293428 3.416271 3.831073 33 H 5.169611 6.434787 4.742184 3.811236 3.328575 34 F 3.639406 4.123357 4.528562 2.789745 4.227552 35 H 3.866025 3.388769 4.945191 4.585759 5.876223 36 O 4.808833 3.649889 5.755471 6.424573 7.474259 37 C 5.725798 4.324038 6.292705 7.979834 8.636407 38 O 6.574159 5.183192 7.249776 8.681787 9.473501 39 O 6.308333 4.955919 6.675253 8.697657 9.164097 40 H 7.247116 5.879260 7.640594 9.612937 10.118460 41 H 4.505893 3.341969 4.641349 6.965720 7.204398 42 H 3.052519 2.918271 2.516253 5.138202 4.944049 21 22 23 24 25 21 H 0.000000 22 H 1.767647 0.000000 23 C 2.189812 2.144839 0.000000 24 H 2.510640 3.062498 1.107333 0.000000 25 H 2.530406 2.454461 1.096635 1.780487 0.000000 26 N 3.396080 2.656237 1.463657 2.151730 2.093898 27 C 3.854223 3.217815 2.421350 2.738542 3.363621 28 C 3.367985 2.651842 2.881223 3.328668 3.856203 29 H 4.191372 3.645178 3.866414 4.135098 4.888740 30 H 3.662229 2.438662 3.271936 3.988751 4.051514 31 H 4.116738 3.930811 2.731796 2.583275 3.735992 32 H 4.878794 4.003702 3.361792 3.733863 4.173572 33 H 4.195092 3.581781 2.048796 2.455527 2.380401 34 F 4.625688 4.599301 5.188085 5.278563 6.190118 35 H 5.902941 6.529596 6.739963 6.447609 7.729256 36 O 7.233383 8.287876 8.201537 7.653488 9.099287 37 C 8.135749 9.587694 9.124567 8.346636 9.824927 38 O 9.039147 10.396075 10.011042 9.263343 10.774856 39 O 8.564387 10.140681 9.549343 8.710118 10.135432 40 H 9.528195 11.092020 10.504642 9.657107 11.101378 41 H 6.549530 8.200759 7.497677 6.650617 7.990176 42 H 4.392642 5.985166 4.796256 3.854615 5.138775 26 27 28 29 30 26 N 0.000000 27 C 1.465027 0.000000 28 C 2.446378 1.533518 0.000000 29 H 3.395551 2.170852 1.087088 0.000000 30 H 2.696082 2.156387 1.097258 1.770471 0.000000 31 H 2.154017 1.107427 2.159697 2.468055 3.063188 32 H 2.092758 1.096314 2.160726 2.512780 2.462762 33 H 1.017331 2.050119 3.340360 4.184783 3.614949 34 F 5.190102 4.125038 2.847592 2.125773 3.361853 35 H 7.056764 6.027114 5.059935 4.394528 5.795169 36 O 8.771762 7.887469 7.142446 6.612679 7.982389 37 C 9.989269 9.406347 8.945621 8.674079 9.865545 38 O 10.778541 10.070460 9.548384 9.154668 10.460166 39 O 10.529615 10.101854 9.749525 9.596520 10.673693 40 H 11.460032 10.991455 10.633797 10.432547 11.564131 41 H 8.590156 8.365011 8.114283 8.164124 9.015713 42 H 5.965502 6.089635 6.217755 6.598350 7.086022 31 32 33 34 35 31 H 0.000000 32 H 1.779767 0.000000 33 H 2.464676 2.371718 0.000000 34 F 4.140281 4.621331 6.049691 0.000000 35 H 5.625997 6.643212 7.804235 2.582797 0.000000 36 O 7.275976 8.609652 9.413110 4.984069 2.466889 37 C 8.660038 10.271180 10.481358 7.390125 5.176053 38 O 9.317436 10.868823 11.290665 7.725823 5.302328 39 O 9.338978 11.017247 10.957170 8.459027 6.405040 40 H 10.206424 11.883056 11.878449 9.231016 7.050046 41 H 7.663621 9.354041 8.994726 7.351391 5.863018 42 H 5.458369 7.112837 6.219315 6.593892 6.214499 36 37 38 39 40 36 O 0.000000 37 C 2.961196 0.000000 38 O 2.864689 1.210388 0.000000 39 O 4.307625 1.377242 2.250419 0.000000 40 H 4.789039 1.874234 2.239458 0.974371 0.000000 41 H 4.516940 2.651874 3.860857 2.271361 3.222858 42 H 6.066100 5.416521 6.542979 5.335860 6.272001 41 42 41 H 0.000000 42 H 3.129781 0.000000 Stoichiometry C17H18FN3O3 Framework group C1[X(C17H18FN3O3)] Deg. of freedom 120 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 0.959344 2.575864 0.166182 2 6 0 0.428922 3.291281 -1.053098 3 6 0 1.758912 3.684781 -0.465995 4 1 0 1.838576 4.616748 0.085460 5 1 0 2.648813 3.419961 -1.028483 6 1 0 0.441700 2.744252 -1.990868 7 1 0 -0.423526 3.952258 -0.923209 8 7 0 1.418822 1.206808 0.054069 9 6 0 2.735132 0.924398 0.249176 10 6 0 3.285136 -0.331248 0.213703 11 6 0 2.427329 -1.501220 -0.040349 12 6 0 0.989254 -1.161769 -0.186712 13 6 0 0.066204 -2.200008 -0.387945 14 6 0 -1.272889 -1.934423 -0.518058 15 6 0 -1.810669 -0.622418 -0.418945 16 6 0 -0.878917 0.410996 -0.226741 17 6 0 0.498930 0.155882 -0.130629 18 1 0 -1.232935 1.425875 -0.124606 19 7 0 -3.175209 -0.395313 -0.587095 20 6 0 -3.684300 0.956043 -0.822856 21 1 0 -2.934505 1.546105 -1.354878 22 1 0 -4.559609 0.861802 -1.478737 23 6 0 -4.136351 1.643961 0.473035 24 1 0 -3.255740 1.825337 1.119420 25 1 0 -4.584461 2.616667 0.237133 26 7 0 -5.146818 0.798840 1.111015 27 6 0 -4.617346 -0.531473 1.421226 28 6 0 -4.171938 -1.215712 0.123110 29 1 0 -3.762982 -2.201685 0.328956 30 1 0 -5.042237 -1.334248 -0.534541 31 1 0 -3.758178 -0.502958 2.119375 32 1 0 -5.410081 -1.124969 1.891585 33 1 0 -5.488911 1.244475 1.959157 34 9 0 -2.114063 -2.968743 -0.771770 35 1 0 0.438544 -3.215793 -0.465173 36 8 0 2.818115 -2.662454 -0.123119 37 6 0 4.737656 -0.479412 0.441128 38 8 0 5.363887 -1.512763 0.512256 39 8 0 5.369193 0.736643 0.579572 40 1 0 6.303366 0.507797 0.735616 41 1 0 3.359896 1.786467 0.439304 42 1 0 0.475256 2.793699 1.117437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4223233 0.1415727 0.1122690 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C17H18F1N3O3\BESSELMAN\10-Ju n-2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C17H18O3N3F ci profloxacin\\0,1\C,0.,0.,0.\C,0.,0.,1.509904865\C,1.3032944555,0.,0.75 50345824\H,1.8960235563,-0.9092182083,0.7233183093\H,1.8874205711,0.91 48676218,0.7711618041\H,-0.2886785198,0.9229577783,2.0034939946\H,-0.3 17738026,-0.9064533749,2.0176589061\N,-0.4117397834,1.1877325044,-0.71 95592661\C,0.4975675821,1.8626216163,-1.4733357372\C,0.2238325165,2.97 10519938,-2.2328492815\C,-1.1469538647,3.507581837,-2.2807050308\C,-2. 1237088993,2.7102976575,-1.4964879983\C,-3.4727843886,3.0981440516,-1. 5016594694\C,-4.411523632,2.3857199767,-0.8003354223\C,-4.0964154579,1 .2078333139,-0.0698029562\C,-2.742855601,0.8325018739,-0.0626835074\C, -1.7658325411,1.5757212447,-0.7452037901\H,-2.448915856,-0.0653104205, 0.4600709251\N,-5.0774678212,0.5318200049,0.6529437358\C,-4.7104662418 ,-0.4617115667,1.6624608435\H,-3.7486121396,-0.1980608903,2.108261384\ H,-5.4686132501,-0.4125058004,2.4549373437\C,-4.7056506875,-1.89047816 09,1.1007513138\H,-3.8927868402,-1.9896763421,0.3553664192\H,-4.507063 9613,-2.6039331375,1.9095495561\N,-6.0293102897,-2.1659726658,0.540109 2\C,-6.3688155738,-1.2210271767,-0.5267170862\C,-6.3768997428,0.203564 1799,0.0408659992\H,-6.6146041648,0.9256697217,-0.7361929019\H,-7.1449 257192,0.2722802583,0.8215004657\H,-5.662466703,-1.2587730149,-1.37879 76625\H,-7.3666682613,-1.4656703153,-0.9092659327\H,-6.0665805888,-3.1 191586961,0.1865411821\F,-5.6905418298,2.8393362087,-0.7900347386\H,-3 .7527064473,3.9902525683,-2.0513925333\O,-1.4955410566,4.5082340117,-2 .9013588549\C,1.3212422555,3.5997870408,-2.9969652139\O,1.2360700686,4 .5322154911,-3.76401256\O,2.5357169632,2.9972723783,-2.7544311929\H,3. 164359386,3.4847948081,-3.3170411816\H,1.50159343,1.4622257636,-1.4378 82525\H,-0.2863550991,-0.9272361571,-0.4948870791\\Version=EM64L-G09Re vD.01\State=1-A\HF=-1148.3777027\RMSD=5.741e-09\RMSF=7.268e-06\Dipole= 0.3298893,-3.4577275,1.9033877\Quadrupole=11.4330784,-6.0649052,-5.368 1731,-3.2234577,6.6355679,9.4154163\PG=C01 [X(C17H18F1N3O3)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 14 minutes 5.1 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 18:34:43 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379424/Gau-17479.chk" ------------------------- C17H18O3N3F ciprofloxacin ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. C,0,0.,0.,1.509904865 C,0,1.3032944555,0.,0.7550345824 H,0,1.8960235563,-0.9092182083,0.7233183093 H,0,1.8874205711,0.9148676218,0.7711618041 H,0,-0.2886785198,0.9229577783,2.0034939946 H,0,-0.317738026,-0.9064533749,2.0176589061 N,0,-0.4117397834,1.1877325044,-0.7195592661 C,0,0.4975675821,1.8626216163,-1.4733357372 C,0,0.2238325165,2.9710519938,-2.2328492815 C,0,-1.1469538647,3.507581837,-2.2807050308 C,0,-2.1237088993,2.7102976575,-1.4964879983 C,0,-3.4727843886,3.0981440516,-1.5016594694 C,0,-4.411523632,2.3857199767,-0.8003354223 C,0,-4.0964154579,1.2078333139,-0.0698029562 C,0,-2.742855601,0.8325018739,-0.0626835074 C,0,-1.7658325411,1.5757212447,-0.7452037901 H,0,-2.448915856,-0.0653104205,0.4600709251 N,0,-5.0774678212,0.5318200049,0.6529437358 C,0,-4.7104662418,-0.4617115667,1.6624608435 H,0,-3.7486121396,-0.1980608903,2.108261384 H,0,-5.4686132501,-0.4125058004,2.4549373437 C,0,-4.7056506875,-1.8904781609,1.1007513138 H,0,-3.8927868402,-1.9896763421,0.3553664192 H,0,-4.5070639613,-2.6039331375,1.9095495561 N,0,-6.0293102897,-2.1659726658,0.5401092 C,0,-6.3688155738,-1.2210271767,-0.5267170862 C,0,-6.3768997428,0.2035641799,0.0408659992 H,0,-6.6146041648,0.9256697217,-0.7361929019 H,0,-7.1449257192,0.2722802583,0.8215004657 H,0,-5.662466703,-1.2587730149,-1.3787976625 H,0,-7.3666682613,-1.4656703153,-0.9092659327 H,0,-6.0665805888,-3.1191586961,0.1865411821 F,0,-5.6905418298,2.8393362087,-0.7900347386 H,0,-3.7527064473,3.9902525683,-2.0513925333 O,0,-1.4955410566,4.5082340117,-2.9013588549 C,0,1.3212422555,3.5997870408,-2.9969652139 O,0,1.2360700686,4.5322154911,-3.76401256 O,0,2.5357169632,2.9972723783,-2.7544311929 H,0,3.164359386,3.4847948081,-3.3170411816 H,0,1.50159343,1.4622257636,-1.437882525 H,0,-0.2863550991,-0.9272361571,-0.4948870791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5062 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4484 calculate D2E/DX2 analytically ! ! R4 R(1,42) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5061 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0857 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.0865 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0858 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.3603 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.4088 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3713 calculate D2E/DX2 analytically ! ! R13 R(9,41) 1.0815 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4728 calculate D2E/DX2 analytically ! ! R15 R(10,37) 1.4777 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4848 calculate D2E/DX2 analytically ! ! R17 R(11,36) 1.228 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.4037 calculate D2E/DX2 analytically ! ! R19 R(12,17) 1.407 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.3714 calculate D2E/DX2 analytically ! ! R21 R(13,35) 1.0846 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.4214 calculate D2E/DX2 analytically ! ! R23 R(14,34) 1.3571 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.4047 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.3935 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4046 calculate D2E/DX2 analytically ! ! R27 R(16,18) 1.0797 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.4632 calculate D2E/DX2 analytically ! ! R29 R(19,28) 1.4734 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.0924 calculate D2E/DX2 analytically ! ! R31 R(20,22) 1.0978 calculate D2E/DX2 analytically ! ! R32 R(20,23) 1.5352 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.1073 calculate D2E/DX2 analytically ! ! R34 R(23,25) 1.0966 calculate D2E/DX2 analytically ! ! R35 R(23,26) 1.4637 calculate D2E/DX2 analytically ! ! R36 R(26,27) 1.465 calculate D2E/DX2 analytically ! ! R37 R(26,33) 1.0173 calculate D2E/DX2 analytically ! ! R38 R(27,28) 1.5335 calculate D2E/DX2 analytically ! ! R39 R(27,31) 1.1074 calculate D2E/DX2 analytically ! ! R40 R(27,32) 1.0963 calculate D2E/DX2 analytically ! ! R41 R(28,29) 1.0871 calculate D2E/DX2 analytically ! ! R42 R(28,30) 1.0973 calculate D2E/DX2 analytically ! ! R43 R(37,38) 1.2104 calculate D2E/DX2 analytically ! ! R44 R(37,39) 1.3772 calculate D2E/DX2 analytically ! ! R45 R(39,40) 0.9744 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 119.7871 calculate D2E/DX2 analytically ! ! A2 A(2,1,42) 117.0197 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 119.6694 calculate D2E/DX2 analytically ! ! A4 A(3,1,42) 117.0769 calculate D2E/DX2 analytically ! ! A5 A(8,1,42) 113.4261 calculate D2E/DX2 analytically ! ! A6 A(1,2,6) 117.0401 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 117.8618 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 117.2536 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.163 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 114.772 calculate D2E/DX2 analytically ! ! A11 A(1,3,4) 117.2387 calculate D2E/DX2 analytically ! ! A12 A(1,3,5) 118.2321 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.144 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 117.2695 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 114.3551 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 119.4773 calculate D2E/DX2 analytically ! ! A17 A(1,8,17) 120.5369 calculate D2E/DX2 analytically ! ! A18 A(9,8,17) 119.7201 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 125.0644 calculate D2E/DX2 analytically ! ! A20 A(8,9,41) 114.7539 calculate D2E/DX2 analytically ! ! A21 A(10,9,41) 120.1811 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 119.884 calculate D2E/DX2 analytically ! ! A23 A(9,10,37) 118.8224 calculate D2E/DX2 analytically ! ! A24 A(11,10,37) 121.2927 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 113.5459 calculate D2E/DX2 analytically ! ! A26 A(10,11,36) 125.2719 calculate D2E/DX2 analytically ! ! A27 A(12,11,36) 121.1809 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 118.8101 calculate D2E/DX2 analytically ! ! A29 A(11,12,17) 123.2071 calculate D2E/DX2 analytically ! ! A30 A(13,12,17) 117.9827 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 120.8277 calculate D2E/DX2 analytically ! ! A32 A(12,13,35) 118.4997 calculate D2E/DX2 analytically ! ! A33 A(14,13,35) 120.6523 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 122.7916 calculate D2E/DX2 analytically ! ! A35 A(13,14,34) 118.3839 calculate D2E/DX2 analytically ! ! A36 A(15,14,34) 118.8171 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 115.9545 calculate D2E/DX2 analytically ! ! A38 A(14,15,19) 120.8306 calculate D2E/DX2 analytically ! ! A39 A(16,15,19) 123.104 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 121.7661 calculate D2E/DX2 analytically ! ! A41 A(15,16,18) 119.1428 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 119.072 calculate D2E/DX2 analytically ! ! A43 A(8,17,12) 118.4413 calculate D2E/DX2 analytically ! ! A44 A(8,17,16) 120.9317 calculate D2E/DX2 analytically ! ! A45 A(12,17,16) 120.6117 calculate D2E/DX2 analytically ! ! A46 A(15,19,20) 120.7082 calculate D2E/DX2 analytically ! ! A47 A(15,19,28) 120.8983 calculate D2E/DX2 analytically ! ! A48 A(20,19,28) 110.8882 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 109.7866 calculate D2E/DX2 analytically ! ! A50 A(19,20,22) 107.1211 calculate D2E/DX2 analytically ! ! A51 A(19,20,23) 112.3512 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 107.6167 calculate D2E/DX2 analytically ! ! A53 A(21,20,23) 111.7868 calculate D2E/DX2 analytically ! ! A54 A(22,20,23) 107.9383 calculate D2E/DX2 analytically ! ! A55 A(20,23,24) 109.3878 calculate D2E/DX2 analytically ! ! A56 A(20,23,25) 109.6451 calculate D2E/DX2 analytically ! ! A57 A(20,23,26) 108.2089 calculate D2E/DX2 analytically ! ! A58 A(24,23,25) 107.7728 calculate D2E/DX2 analytically ! ! A59 A(24,23,26) 112.9022 calculate D2E/DX2 analytically ! ! A60 A(25,23,26) 108.8938 calculate D2E/DX2 analytically ! ! A61 A(23,26,27) 111.5368 calculate D2E/DX2 analytically ! ! A62 A(23,26,33) 110.036 calculate D2E/DX2 analytically ! ! A63 A(27,26,33) 110.0453 calculate D2E/DX2 analytically ! ! A64 A(26,27,28) 109.3228 calculate D2E/DX2 analytically ! ! A65 A(26,27,31) 112.9854 calculate D2E/DX2 analytically ! ! A66 A(26,27,32) 108.729 calculate D2E/DX2 analytically ! ! A67 A(28,27,31) 108.651 calculate D2E/DX2 analytically ! ! A68 A(28,27,32) 109.369 calculate D2E/DX2 analytically ! ! A69 A(31,27,32) 107.7254 calculate D2E/DX2 analytically ! ! A70 A(19,28,27) 110.8589 calculate D2E/DX2 analytically ! ! A71 A(19,28,29) 109.9865 calculate D2E/DX2 analytically ! ! A72 A(19,28,30) 107.9271 calculate D2E/DX2 analytically ! ! A73 A(27,28,29) 110.7116 calculate D2E/DX2 analytically ! ! A74 A(27,28,30) 108.9767 calculate D2E/DX2 analytically ! ! A75 A(29,28,30) 108.2939 calculate D2E/DX2 analytically ! ! A76 A(10,37,38) 127.1012 calculate D2E/DX2 analytically ! ! A77 A(10,37,39) 112.1905 calculate D2E/DX2 analytically ! ! A78 A(38,37,39) 120.7081 calculate D2E/DX2 analytically ! ! A79 A(37,39,40) 104.3802 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,6) -1.751 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 141.5636 calculate D2E/DX2 analytically ! ! D3 D(42,1,2,6) -145.4695 calculate D2E/DX2 analytically ! ! D4 D(42,1,2,7) -2.155 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) -141.0424 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,5) 2.3608 calculate D2E/DX2 analytically ! ! D7 D(42,1,3,4) 2.5782 calculate D2E/DX2 analytically ! ! D8 D(42,1,3,5) 145.9813 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,9) 114.1958 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,17) -71.7406 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) 43.9909 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,17) -141.9455 calculate D2E/DX2 analytically ! ! D13 D(42,1,8,9) -100.8701 calculate D2E/DX2 analytically ! ! D14 D(42,1,8,17) 73.1935 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 146.4676 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,5) 1.5198 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,4) 0.655 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,5) -144.2928 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) 177.7907 calculate D2E/DX2 analytically ! ! D20 D(1,8,9,41) -2.4906 calculate D2E/DX2 analytically ! ! D21 D(17,8,9,10) 3.6781 calculate D2E/DX2 analytically ! ! D22 D(17,8,9,41) -176.6033 calculate D2E/DX2 analytically ! ! D23 D(1,8,17,12) -177.7917 calculate D2E/DX2 analytically ! ! D24 D(1,8,17,16) 0.7941 calculate D2E/DX2 analytically ! ! D25 D(9,8,17,12) -3.7425 calculate D2E/DX2 analytically ! ! D26 D(9,8,17,16) 174.8434 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,11) -0.5431 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,37) 179.7967 calculate D2E/DX2 analytically ! ! D29 D(41,9,10,11) 179.7524 calculate D2E/DX2 analytically ! ! D30 D(41,9,10,37) 0.0923 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) -2.1511 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,36) 178.2615 calculate D2E/DX2 analytically ! ! D33 D(37,10,11,12) 177.5004 calculate D2E/DX2 analytically ! ! D34 D(37,10,11,36) -2.0869 calculate D2E/DX2 analytically ! ! D35 D(9,10,37,38) 175.8404 calculate D2E/DX2 analytically ! ! D36 D(9,10,37,39) -3.982 calculate D2E/DX2 analytically ! ! D37 D(11,10,37,38) -3.8147 calculate D2E/DX2 analytically ! ! D38 D(11,10,37,39) 176.3628 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,13) -177.9209 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,17) 1.9188 calculate D2E/DX2 analytically ! ! D41 D(36,11,12,13) 1.6853 calculate D2E/DX2 analytically ! ! D42 D(36,11,12,17) -178.475 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,14) 179.4952 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,35) -2.1331 calculate D2E/DX2 analytically ! ! D45 D(17,12,13,14) -0.353 calculate D2E/DX2 analytically ! ! D46 D(17,12,13,35) 178.0187 calculate D2E/DX2 analytically ! ! D47 D(11,12,17,8) 0.9488 calculate D2E/DX2 analytically ! ! D48 D(11,12,17,16) -177.6417 calculate D2E/DX2 analytically ! ! D49 D(13,12,17,8) -179.2102 calculate D2E/DX2 analytically ! ! D50 D(13,12,17,16) 2.1993 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,15) -1.9587 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,34) 177.042 calculate D2E/DX2 analytically ! ! D53 D(35,13,14,15) 179.7047 calculate D2E/DX2 analytically ! ! D54 D(35,13,14,34) -1.2945 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,16) 2.2935 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,19) 178.5803 calculate D2E/DX2 analytically ! ! D57 D(34,14,15,16) -176.7031 calculate D2E/DX2 analytically ! ! D58 D(34,14,15,19) -0.4163 calculate D2E/DX2 analytically ! ! D59 D(14,15,16,17) -0.3877 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,18) -178.7813 calculate D2E/DX2 analytically ! ! D61 D(19,15,16,17) -176.5812 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,18) 5.0252 calculate D2E/DX2 analytically ! ! D63 D(14,15,19,20) -164.4256 calculate D2E/DX2 analytically ! ! D64 D(14,15,19,28) 48.5682 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,20) 11.5883 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,28) -135.4179 calculate D2E/DX2 analytically ! ! D67 D(15,16,17,8) 179.6104 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,12) -1.8344 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,8) -1.9949 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,12) 176.5602 calculate D2E/DX2 analytically ! ! D71 D(15,19,20,21) 30.347 calculate D2E/DX2 analytically ! ! D72 D(15,19,20,22) 146.9223 calculate D2E/DX2 analytically ! ! D73 D(15,19,20,23) -94.711 calculate D2E/DX2 analytically ! ! D74 D(28,19,20,21) -179.6619 calculate D2E/DX2 analytically ! ! D75 D(28,19,20,22) -63.0867 calculate D2E/DX2 analytically ! ! D76 D(28,19,20,23) 55.2801 calculate D2E/DX2 analytically ! ! D77 D(15,19,28,27) 95.1618 calculate D2E/DX2 analytically ! ! D78 D(15,19,28,29) -27.611 calculate D2E/DX2 analytically ! ! D79 D(15,19,28,30) -145.562 calculate D2E/DX2 analytically ! ! D80 D(20,19,28,27) -54.7637 calculate D2E/DX2 analytically ! ! D81 D(20,19,28,29) -177.5365 calculate D2E/DX2 analytically ! ! D82 D(20,19,28,30) 64.5125 calculate D2E/DX2 analytically ! ! D83 D(19,20,23,24) 66.655 calculate D2E/DX2 analytically ! ! D84 D(19,20,23,25) -175.3616 calculate D2E/DX2 analytically ! ! D85 D(19,20,23,26) -56.7167 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,24) -57.2985 calculate D2E/DX2 analytically ! ! D87 D(21,20,23,25) 60.6849 calculate D2E/DX2 analytically ! ! D88 D(21,20,23,26) 179.3299 calculate D2E/DX2 analytically ! ! D89 D(22,20,23,24) -175.4613 calculate D2E/DX2 analytically ! ! D90 D(22,20,23,25) -57.4779 calculate D2E/DX2 analytically ! ! D91 D(22,20,23,26) 61.1671 calculate D2E/DX2 analytically ! ! D92 D(20,23,26,27) 59.4383 calculate D2E/DX2 analytically ! ! D93 D(20,23,26,33) -178.1396 calculate D2E/DX2 analytically ! ! D94 D(24,23,26,27) -61.7825 calculate D2E/DX2 analytically ! ! D95 D(24,23,26,33) 60.6396 calculate D2E/DX2 analytically ! ! D96 D(25,23,26,27) 178.5594 calculate D2E/DX2 analytically ! ! D97 D(25,23,26,33) -59.0186 calculate D2E/DX2 analytically ! ! D98 D(23,26,27,28) -60.4186 calculate D2E/DX2 analytically ! ! D99 D(23,26,27,31) 60.7029 calculate D2E/DX2 analytically ! ! D100 D(23,26,27,32) -179.758 calculate D2E/DX2 analytically ! ! D101 D(33,26,27,28) 177.1647 calculate D2E/DX2 analytically ! ! D102 D(33,26,27,31) -61.7138 calculate D2E/DX2 analytically ! ! D103 D(33,26,27,32) 57.8252 calculate D2E/DX2 analytically ! ! D104 D(26,27,28,19) 56.9435 calculate D2E/DX2 analytically ! ! D105 D(26,27,28,29) 179.2952 calculate D2E/DX2 analytically ! ! D106 D(26,27,28,30) -61.6999 calculate D2E/DX2 analytically ! ! D107 D(31,27,28,19) -66.7737 calculate D2E/DX2 analytically ! ! D108 D(31,27,28,29) 55.578 calculate D2E/DX2 analytically ! ! D109 D(31,27,28,30) 174.5829 calculate D2E/DX2 analytically ! ! D110 D(32,27,28,19) 175.8865 calculate D2E/DX2 analytically ! ! D111 D(32,27,28,29) -61.7618 calculate D2E/DX2 analytically ! ! D112 D(32,27,28,30) 57.2431 calculate D2E/DX2 analytically ! ! D113 D(10,37,39,40) 179.1669 calculate D2E/DX2 analytically ! ! D114 D(38,37,39,40) -0.6684 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509905 3 6 0 1.303294 0.000000 0.755035 4 1 0 1.896024 -0.909218 0.723318 5 1 0 1.887421 0.914868 0.771162 6 1 0 -0.288679 0.922958 2.003494 7 1 0 -0.317738 -0.906453 2.017659 8 7 0 -0.411740 1.187733 -0.719559 9 6 0 0.497568 1.862622 -1.473336 10 6 0 0.223833 2.971052 -2.232849 11 6 0 -1.146954 3.507582 -2.280705 12 6 0 -2.123709 2.710298 -1.496488 13 6 0 -3.472784 3.098144 -1.501659 14 6 0 -4.411524 2.385720 -0.800335 15 6 0 -4.096415 1.207833 -0.069803 16 6 0 -2.742856 0.832502 -0.062684 17 6 0 -1.765833 1.575721 -0.745204 18 1 0 -2.448916 -0.065310 0.460071 19 7 0 -5.077468 0.531820 0.652944 20 6 0 -4.710466 -0.461712 1.662461 21 1 0 -3.748612 -0.198061 2.108261 22 1 0 -5.468613 -0.412506 2.454937 23 6 0 -4.705651 -1.890478 1.100751 24 1 0 -3.892787 -1.989676 0.355366 25 1 0 -4.507064 -2.603933 1.909550 26 7 0 -6.029310 -2.165973 0.540109 27 6 0 -6.368816 -1.221027 -0.526717 28 6 0 -6.376900 0.203564 0.040866 29 1 0 -6.614604 0.925670 -0.736193 30 1 0 -7.144926 0.272280 0.821500 31 1 0 -5.662467 -1.258773 -1.378798 32 1 0 -7.366668 -1.465670 -0.909266 33 1 0 -6.066581 -3.119159 0.186541 34 9 0 -5.690542 2.839336 -0.790035 35 1 0 -3.752706 3.990253 -2.051393 36 8 0 -1.495541 4.508234 -2.901359 37 6 0 1.321242 3.599787 -2.996965 38 8 0 1.236070 4.532215 -3.764013 39 8 0 2.535717 2.997272 -2.754431 40 1 0 3.164359 3.484795 -3.317041 41 1 0 1.501593 1.462226 -1.437883 42 1 0 -0.286355 -0.927236 -0.494887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509905 0.000000 3 C 1.506205 1.506123 0.000000 4 H 2.223684 2.245062 1.085823 0.000000 5 H 2.234733 2.223754 1.085563 1.824733 0.000000 6 H 2.224674 1.085733 2.223709 3.125483 2.500823 7 H 2.234628 1.086476 2.245801 2.564384 3.119886 8 N 1.448449 2.559443 2.554697 3.435822 2.753696 9 C 2.426448 3.551993 3.013999 3.803165 2.804942 10 C 3.723287 4.783875 4.349694 5.156709 4.002437 11 C 4.338231 5.290308 5.246195 6.147519 5.024290 12 C 3.754375 4.571023 4.915223 5.846938 4.945196 13 C 4.890165 5.543307 6.123895 7.059290 6.218055 14 C 5.078754 5.521812 6.385138 7.277588 6.656554 15 C 4.271341 4.553565 5.594290 6.404707 6.049739 16 C 2.867097 3.269457 4.211063 5.017030 4.705480 17 C 2.481208 3.269033 3.762068 4.662689 4.010281 18 H 2.492613 2.665259 3.764353 4.433957 4.456606 19 N 5.146829 5.176668 6.403701 7.121174 6.976415 20 C 5.016517 4.735498 6.099337 6.687896 6.798639 21 H 4.305356 3.801230 5.233757 5.855401 5.898416 22 H 6.008545 5.564978 6.994181 7.581761 7.662131 23 C 5.189288 5.087678 6.308791 6.684866 7.172669 24 H 4.386216 4.521677 5.578334 5.900263 6.482288 25 H 5.544409 5.220518 6.470984 6.728947 7.386969 26 N 6.429288 6.479547 7.648838 8.026451 8.498211 27 C 6.506162 6.797099 7.873695 8.364651 8.626237 28 C 6.380279 6.547088 7.716013 8.375278 8.326961 29 H 6.719511 7.046617 8.110101 8.827671 8.634620 30 H 7.197150 7.183175 8.452868 9.118352 9.055315 31 H 5.962308 6.480173 7.393212 7.853143 8.145418 32 H 7.565894 7.891031 8.949097 9.421912 9.702008 33 H 6.824027 6.948658 8.022929 8.281004 8.937633 34 F 6.408452 6.762678 7.704727 8.596387 7.972856 35 H 5.849199 6.533587 7.025759 7.975712 7.016825 36 O 5.565851 6.482289 6.444134 7.347774 6.151757 37 C 4.866821 5.917434 5.199643 5.873841 4.661344 38 O 6.019687 7.062793 6.400569 7.083846 5.837574 39 O 4.795873 5.796384 4.776909 5.269214 4.145661 40 H 5.758448 6.742134 5.673549 6.102502 4.994848 41 H 2.541730 3.616951 2.643163 3.232663 2.308320 42 H 1.089348 2.227321 2.224648 2.499425 3.117936 6 7 8 9 10 6 H 0.000000 7 H 1.829697 0.000000 8 N 2.738662 3.447726 0.000000 9 C 3.686393 4.529850 1.360329 0.000000 10 C 4.733282 5.778855 2.423681 1.371280 0.000000 11 C 5.076542 6.216690 2.891266 2.462152 1.472824 12 C 4.337257 5.356458 2.419227 2.755028 2.474100 13 C 5.211148 6.194895 3.692065 4.158246 3.770380 14 C 5.196055 5.961424 4.176119 4.982543 4.886843 15 C 4.344948 4.806881 3.741580 4.848024 5.143175 16 C 3.209401 3.637717 2.447810 3.681227 4.252559 17 C 3.188012 3.986424 1.408815 2.394884 2.849352 18 H 2.832923 2.770473 2.666783 4.017057 4.859516 19 N 4.990940 5.156172 4.907444 6.113356 6.510103 20 C 4.646054 4.429449 5.183988 6.508407 7.162724 21 H 3.638516 3.504415 4.588214 5.924888 6.683475 22 H 5.368332 5.192948 6.181437 7.496856 8.113430 23 C 5.314133 4.589423 5.588075 6.912681 7.684216 24 H 4.918268 4.088712 4.834158 6.120422 6.946527 25 H 5.499324 4.521457 6.169329 7.512680 8.403649 26 N 6.681156 6.032545 6.662672 7.929922 8.554538 27 C 6.925800 6.571784 6.428535 7.586316 7.996713 28 C 6.437070 6.469412 6.093436 7.232121 7.509889 29 H 6.893709 7.112728 6.208420 7.211397 7.292996 30 H 6.987748 7.030697 6.967690 8.136533 8.420868 31 H 6.713974 6.342411 5.830104 6.906379 7.298585 32 H 8.017958 7.652910 7.446312 8.558149 8.891124 33 H 7.281770 6.426371 7.165721 8.406032 9.083689 34 F 6.376240 7.126086 5.531592 6.301870 6.089244 35 H 6.152227 7.234218 4.559601 4.788089 4.109082 36 O 6.194215 7.409642 4.118325 3.607076 2.401266 37 C 5.895918 6.938221 3.742701 2.453086 1.477663 38 O 6.972498 8.088335 4.813475 3.594345 2.409630 39 O 5.909132 6.793683 4.012809 2.661333 2.370136 40 H 6.840656 7.737383 4.981154 3.625255 3.175862 41 H 3.916498 4.567425 2.062081 1.081500 2.131010 42 H 3.108879 2.512828 2.130561 3.058628 4.298541 11 12 13 14 15 11 C 0.000000 12 C 1.484826 0.000000 13 C 2.486773 1.403729 0.000000 14 C 3.755993 2.413312 1.371362 0.000000 15 C 4.344681 2.860839 2.452020 1.421403 0.000000 16 C 3.823948 2.442387 2.781471 2.396053 1.404653 17 C 2.544182 1.407042 2.409083 2.767457 2.454205 18 H 4.687485 3.411434 3.860588 3.383490 2.148468 19 N 5.736758 4.253294 3.715285 2.447948 1.393492 20 C 6.633436 5.170291 4.920984 3.776586 2.482977 21 H 6.305826 4.908470 4.896180 3.946557 2.615620 22 H 7.514661 6.045994 5.653552 4.420894 3.298900 23 C 7.296412 5.880409 5.760109 4.688978 3.367625 24 H 6.686428 5.352453 5.432390 4.555088 3.232074 25 H 8.136288 6.747038 6.724564 5.678842 4.314630 26 N 7.998976 6.571108 6.198029 5.013176 3.935815 27 C 7.259756 5.866575 5.290817 4.112722 3.357370 28 C 6.607462 5.170764 4.380852 3.054853 2.494276 29 H 6.240752 4.891941 3.895718 2.643752 2.620108 30 H 7.487758 6.043974 5.183358 3.816866 3.311057 31 H 6.627325 5.318851 4.877759 3.896384 3.201582 32 H 8.080775 6.728459 6.028405 4.855713 4.306608 33 H 8.614158 7.236117 6.944973 5.832395 4.761315 34 F 4.828337 3.638410 2.343467 1.357115 2.392023 35 H 2.659982 2.144723 1.084629 2.138623 3.433175 36 O 1.228018 2.366608 2.803035 4.174005 5.067041 37 C 2.571677 3.861387 5.046809 6.258094 6.606114 38 O 2.988123 4.444003 5.417390 6.729498 7.289314 39 O 3.747919 4.834772 6.138542 7.242696 7.375263 40 H 4.434178 5.646054 6.891791 8.058274 8.273328 41 H 3.450889 3.834571 5.236863 6.018659 5.768367 42 H 4.857714 4.196514 5.231693 5.299622 4.388141 16 17 18 19 20 16 C 0.000000 17 C 1.404558 0.000000 18 H 1.079694 2.147621 0.000000 19 N 2.460274 3.743190 2.702416 0.000000 20 C 2.919350 4.314956 2.591811 1.463188 0.000000 21 H 2.605112 3.901279 2.103180 2.101555 1.092434 22 H 3.913849 5.282474 3.635741 2.071697 1.097828 23 C 3.552572 4.905570 2.972299 2.491246 1.535225 24 H 3.076003 4.295026 2.408093 2.801779 2.170662 25 H 4.337190 5.659644 3.575132 3.425984 2.165996 26 N 4.489431 5.816317 4.151917 2.863009 2.429718 27 C 4.192838 5.390454 4.204170 2.476217 2.849418 28 C 3.689521 4.874696 3.959430 1.473402 2.418504 29 H 3.930996 4.892161 4.445902 2.108935 3.362158 30 H 4.524804 5.752231 4.721981 2.090491 2.678162 31 H 3.824881 4.859996 3.890077 2.770635 3.284945 32 H 5.232393 6.375448 5.293428 3.416271 3.831073 33 H 5.169611 6.434787 4.742184 3.811236 3.328575 34 F 3.639406 4.123357 4.528562 2.789745 4.227552 35 H 3.866025 3.388769 4.945191 4.585759 5.876223 36 O 4.808833 3.649889 5.755471 6.424573 7.474259 37 C 5.725798 4.324038 6.292705 7.979834 8.636407 38 O 6.574159 5.183192 7.249776 8.681787 9.473501 39 O 6.308333 4.955919 6.675253 8.697657 9.164097 40 H 7.247116 5.879260 7.640594 9.612937 10.118460 41 H 4.505893 3.341969 4.641349 6.965720 7.204398 42 H 3.052519 2.918271 2.516253 5.138202 4.944049 21 22 23 24 25 21 H 0.000000 22 H 1.767647 0.000000 23 C 2.189812 2.144839 0.000000 24 H 2.510640 3.062498 1.107333 0.000000 25 H 2.530406 2.454461 1.096635 1.780487 0.000000 26 N 3.396080 2.656237 1.463657 2.151730 2.093898 27 C 3.854223 3.217815 2.421350 2.738542 3.363621 28 C 3.367985 2.651842 2.881223 3.328668 3.856203 29 H 4.191372 3.645178 3.866414 4.135098 4.888740 30 H 3.662229 2.438662 3.271936 3.988751 4.051514 31 H 4.116738 3.930811 2.731796 2.583275 3.735992 32 H 4.878794 4.003702 3.361792 3.733863 4.173572 33 H 4.195092 3.581781 2.048796 2.455527 2.380401 34 F 4.625688 4.599301 5.188085 5.278563 6.190118 35 H 5.902941 6.529596 6.739963 6.447609 7.729256 36 O 7.233383 8.287876 8.201537 7.653488 9.099287 37 C 8.135749 9.587694 9.124567 8.346636 9.824927 38 O 9.039147 10.396075 10.011042 9.263343 10.774856 39 O 8.564387 10.140681 9.549343 8.710118 10.135432 40 H 9.528195 11.092020 10.504642 9.657107 11.101378 41 H 6.549530 8.200759 7.497677 6.650617 7.990176 42 H 4.392642 5.985166 4.796256 3.854615 5.138775 26 27 28 29 30 26 N 0.000000 27 C 1.465027 0.000000 28 C 2.446378 1.533518 0.000000 29 H 3.395551 2.170852 1.087088 0.000000 30 H 2.696082 2.156387 1.097258 1.770471 0.000000 31 H 2.154017 1.107427 2.159697 2.468055 3.063188 32 H 2.092758 1.096314 2.160726 2.512780 2.462762 33 H 1.017331 2.050119 3.340360 4.184783 3.614949 34 F 5.190102 4.125038 2.847592 2.125773 3.361853 35 H 7.056764 6.027114 5.059935 4.394528 5.795169 36 O 8.771762 7.887469 7.142446 6.612679 7.982389 37 C 9.989269 9.406347 8.945621 8.674079 9.865545 38 O 10.778541 10.070460 9.548384 9.154668 10.460166 39 O 10.529615 10.101854 9.749525 9.596520 10.673693 40 H 11.460032 10.991455 10.633797 10.432547 11.564131 41 H 8.590156 8.365011 8.114283 8.164124 9.015713 42 H 5.965502 6.089635 6.217755 6.598350 7.086022 31 32 33 34 35 31 H 0.000000 32 H 1.779767 0.000000 33 H 2.464676 2.371718 0.000000 34 F 4.140281 4.621331 6.049691 0.000000 35 H 5.625997 6.643212 7.804235 2.582797 0.000000 36 O 7.275976 8.609652 9.413110 4.984069 2.466889 37 C 8.660038 10.271180 10.481358 7.390125 5.176053 38 O 9.317436 10.868823 11.290665 7.725823 5.302328 39 O 9.338978 11.017247 10.957170 8.459027 6.405040 40 H 10.206424 11.883056 11.878449 9.231016 7.050046 41 H 7.663621 9.354041 8.994726 7.351391 5.863018 42 H 5.458369 7.112837 6.219315 6.593892 6.214499 36 37 38 39 40 36 O 0.000000 37 C 2.961196 0.000000 38 O 2.864689 1.210388 0.000000 39 O 4.307625 1.377242 2.250419 0.000000 40 H 4.789039 1.874234 2.239458 0.974371 0.000000 41 H 4.516940 2.651874 3.860857 2.271361 3.222858 42 H 6.066100 5.416521 6.542979 5.335860 6.272001 41 42 41 H 0.000000 42 H 3.129781 0.000000 Stoichiometry C17H18FN3O3 Framework group C1[X(C17H18FN3O3)] Deg. of freedom 120 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 0.959344 2.575864 0.166182 2 6 0 0.428922 3.291281 -1.053098 3 6 0 1.758912 3.684781 -0.465995 4 1 0 1.838576 4.616748 0.085460 5 1 0 2.648813 3.419961 -1.028483 6 1 0 0.441700 2.744252 -1.990868 7 1 0 -0.423526 3.952258 -0.923209 8 7 0 1.418822 1.206808 0.054069 9 6 0 2.735132 0.924398 0.249176 10 6 0 3.285136 -0.331248 0.213703 11 6 0 2.427329 -1.501220 -0.040349 12 6 0 0.989254 -1.161769 -0.186712 13 6 0 0.066204 -2.200008 -0.387945 14 6 0 -1.272889 -1.934423 -0.518058 15 6 0 -1.810669 -0.622418 -0.418945 16 6 0 -0.878917 0.410996 -0.226741 17 6 0 0.498930 0.155882 -0.130629 18 1 0 -1.232935 1.425875 -0.124606 19 7 0 -3.175209 -0.395313 -0.587095 20 6 0 -3.684300 0.956043 -0.822856 21 1 0 -2.934505 1.546105 -1.354878 22 1 0 -4.559609 0.861802 -1.478737 23 6 0 -4.136351 1.643961 0.473035 24 1 0 -3.255740 1.825337 1.119420 25 1 0 -4.584461 2.616667 0.237133 26 7 0 -5.146818 0.798840 1.111015 27 6 0 -4.617346 -0.531473 1.421226 28 6 0 -4.171938 -1.215712 0.123110 29 1 0 -3.762982 -2.201685 0.328956 30 1 0 -5.042237 -1.334248 -0.534541 31 1 0 -3.758178 -0.502958 2.119375 32 1 0 -5.410081 -1.124969 1.891585 33 1 0 -5.488911 1.244475 1.959157 34 9 0 -2.114063 -2.968743 -0.771770 35 1 0 0.438544 -3.215793 -0.465173 36 8 0 2.818115 -2.662454 -0.123119 37 6 0 4.737656 -0.479412 0.441128 38 8 0 5.363887 -1.512763 0.512256 39 8 0 5.369193 0.736643 0.579572 40 1 0 6.303366 0.507797 0.735616 41 1 0 3.359896 1.786467 0.439304 42 1 0 0.475256 2.793699 1.117437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4223233 0.1415727 0.1122690 Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted cartesian basis functions of A symmetry. There are 396 symmetry adapted basis functions of A symmetry. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 87 alpha electrons 87 beta electrons nuclear repulsion energy 2077.1766650739 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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. One-electron integrals computed using PRISM. NBasis= 396 RedAO= T EigKep= 2.90D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Initial guess from the checkpoint file: "/scratch/webmo-13362/379424/Gau-17479.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. SCF Done: E(RB3LYP) = -1148.37770269 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 396 NBasis= 396 NAE= 87 NBE= 87 NFC= 0 NFV= 0 NROrb= 396 NOA= 87 NOB= 87 NVA= 309 NVB= 309 **** Warning!!: The largest alpha MO coefficient is 0.13896312D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 43 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 4.02D+02 9.55D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 7.55D+01 1.48D+00. 126 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 7.36D-01 8.52D-02. 126 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 3.77D-03 6.26D-03. 126 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 7.64D-06 2.65D-04. 107 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 7.59D-09 8.37D-06. 17 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 5.65D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.00D-09 XBig12= 5.26D-15 5.62D-09. 1 vectors produced by pass 8 Test12= 2.69D-14 1.00D-09 XBig12= 1.90D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 758 with 129 vectors. Isotropic polarizability for W= 0.000000 217.33 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.70805 -19.17890 -19.11872 -19.09749 -14.41386 Alpha occ. eigenvalues -- -14.36231 -14.33254 -10.30654 -10.27110 -10.26161 Alpha occ. eigenvalues -- -10.25383 -10.25332 -10.25063 -10.25003 -10.22936 Alpha occ. eigenvalues -- -10.22442 -10.22322 -10.22204 -10.22130 -10.21915 Alpha occ. eigenvalues -- -10.20224 -10.19624 -10.19602 -10.19513 -1.21763 Alpha occ. eigenvalues -- -1.08544 -1.01016 -1.00011 -0.99141 -0.96667 Alpha occ. eigenvalues -- -0.90947 -0.88803 -0.85548 -0.80391 -0.77830 Alpha occ. eigenvalues -- -0.77107 -0.75700 -0.70191 -0.67623 -0.66305 Alpha occ. eigenvalues -- -0.64936 -0.64388 -0.63253 -0.60956 -0.59624 Alpha occ. eigenvalues -- -0.57760 -0.55328 -0.55095 -0.54424 -0.52588 Alpha occ. eigenvalues -- -0.52132 -0.49738 -0.49380 -0.47808 -0.47691 Alpha occ. eigenvalues -- -0.46977 -0.46541 -0.45738 -0.45216 -0.44943 Alpha occ. eigenvalues -- -0.44419 -0.44130 -0.43470 -0.42214 -0.41663 Alpha occ. eigenvalues -- -0.41113 -0.40504 -0.40157 -0.39864 -0.38579 Alpha occ. eigenvalues -- -0.38485 -0.37166 -0.36876 -0.36611 -0.36121 Alpha occ. eigenvalues -- -0.35218 -0.34420 -0.33396 -0.32491 -0.30230 Alpha occ. eigenvalues -- -0.28869 -0.26336 -0.26235 -0.24074 -0.22072 Alpha occ. eigenvalues -- -0.21906 -0.20322 Alpha virt. eigenvalues -- -0.04326 -0.03155 0.00916 0.04377 0.06044 Alpha virt. eigenvalues -- 0.07247 0.08135 0.08567 0.08852 0.09915 Alpha virt. eigenvalues -- 0.10331 0.11598 0.12084 0.12432 0.12675 Alpha virt. eigenvalues -- 0.13211 0.14043 0.15210 0.15356 0.16010 Alpha virt. eigenvalues -- 0.16538 0.17231 0.17395 0.18244 0.19376 Alpha virt. eigenvalues -- 0.20023 0.20087 0.20607 0.21160 0.22198 Alpha virt. eigenvalues -- 0.22696 0.22973 0.23785 0.24408 0.25629 Alpha virt. eigenvalues -- 0.26228 0.26682 0.27165 0.28373 0.29662 Alpha virt. eigenvalues -- 0.29956 0.33994 0.35829 0.36947 0.38492 Alpha virt. eigenvalues -- 0.39530 0.40569 0.44309 0.45754 0.46536 Alpha virt. eigenvalues -- 0.48177 0.48967 0.49386 0.49999 0.51038 Alpha virt. eigenvalues -- 0.52052 0.52389 0.53075 0.53743 0.54583 Alpha virt. eigenvalues -- 0.54681 0.55255 0.55533 0.55867 0.56401 Alpha virt. eigenvalues -- 0.56718 0.57721 0.58648 0.58884 0.59473 Alpha virt. eigenvalues -- 0.60790 0.60852 0.61663 0.62208 0.62507 Alpha virt. eigenvalues -- 0.63947 0.64705 0.65227 0.66822 0.67149 Alpha virt. eigenvalues -- 0.67973 0.69041 0.70493 0.71425 0.72449 Alpha virt. eigenvalues -- 0.72649 0.73997 0.75652 0.76251 0.77091 Alpha virt. eigenvalues -- 0.78009 0.78778 0.80007 0.80318 0.80662 Alpha virt. eigenvalues -- 0.81946 0.82251 0.82743 0.83522 0.83945 Alpha virt. eigenvalues -- 0.84165 0.84573 0.85641 0.85715 0.86882 Alpha virt. eigenvalues -- 0.87857 0.89195 0.89963 0.90124 0.90483 Alpha virt. eigenvalues -- 0.91696 0.91998 0.92106 0.93654 0.94060 Alpha virt. eigenvalues -- 0.94208 0.94969 0.95489 0.96291 0.97890 Alpha virt. eigenvalues -- 0.98422 0.99162 1.00714 1.02615 1.03384 Alpha virt. eigenvalues -- 1.04771 1.05837 1.06635 1.08508 1.09163 Alpha virt. eigenvalues -- 1.10708 1.11695 1.13510 1.16711 1.17660 Alpha virt. eigenvalues -- 1.17989 1.19766 1.20731 1.23351 1.23430 Alpha virt. eigenvalues -- 1.24294 1.25505 1.26707 1.28046 1.29771 Alpha virt. eigenvalues -- 1.30179 1.30379 1.32048 1.33025 1.34192 Alpha virt. eigenvalues -- 1.34756 1.36785 1.38633 1.40537 1.42193 Alpha virt. eigenvalues -- 1.42292 1.43225 1.43601 1.44739 1.45379 Alpha virt. eigenvalues -- 1.46503 1.47648 1.47881 1.50197 1.51747 Alpha virt. eigenvalues -- 1.54345 1.55576 1.57928 1.59118 1.61127 Alpha virt. eigenvalues -- 1.62074 1.63606 1.66613 1.69235 1.69647 Alpha virt. eigenvalues -- 1.71009 1.72405 1.73219 1.73789 1.75599 Alpha virt. eigenvalues -- 1.77327 1.78185 1.78708 1.79816 1.80878 Alpha virt. eigenvalues -- 1.81438 1.82333 1.82848 1.83188 1.83577 Alpha virt. eigenvalues -- 1.84815 1.85121 1.85881 1.86607 1.87221 Alpha virt. eigenvalues -- 1.88213 1.89219 1.90425 1.90957 1.91665 Alpha virt. eigenvalues -- 1.91987 1.93398 1.95764 1.95885 1.97141 Alpha virt. eigenvalues -- 1.98012 1.98819 1.99302 2.00541 2.01300 Alpha virt. eigenvalues -- 2.03243 2.03631 2.04975 2.06203 2.07718 Alpha virt. eigenvalues -- 2.07805 2.09343 2.10060 2.12216 2.14169 Alpha virt. eigenvalues -- 2.14966 2.16092 2.16769 2.17982 2.20594 Alpha virt. eigenvalues -- 2.23021 2.24312 2.24477 2.25747 2.26286 Alpha virt. eigenvalues -- 2.28656 2.29462 2.29981 2.31281 2.31741 Alpha virt. eigenvalues -- 2.33180 2.34688 2.38455 2.39087 2.39641 Alpha virt. eigenvalues -- 2.41596 2.42574 2.42962 2.44060 2.44587 Alpha virt. eigenvalues -- 2.46579 2.47542 2.47726 2.49685 2.52121 Alpha virt. eigenvalues -- 2.53422 2.53855 2.56673 2.58896 2.60607 Alpha virt. eigenvalues -- 2.62384 2.64071 2.64363 2.65310 2.66207 Alpha virt. eigenvalues -- 2.68068 2.70248 2.71489 2.72089 2.73342 Alpha virt. eigenvalues -- 2.75110 2.77023 2.77758 2.79447 2.81547 Alpha virt. eigenvalues -- 2.82749 2.84216 2.86108 2.92731 2.95273 Alpha virt. eigenvalues -- 2.97310 3.00348 3.04229 3.06260 3.08492 Alpha virt. eigenvalues -- 3.13400 3.21626 3.23975 3.42436 3.48669 Alpha virt. eigenvalues -- 3.87016 3.89664 3.98801 4.06427 4.07864 Alpha virt. eigenvalues -- 4.10670 4.13010 4.13896 4.20538 4.21041 Alpha virt. eigenvalues -- 4.26330 4.29950 4.35750 4.37182 4.39645 Alpha virt. eigenvalues -- 4.42626 4.46051 4.50194 4.51177 4.56127 Alpha virt. eigenvalues -- 4.63757 4.71808 4.87680 5.66636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912926 0.269330 0.281349 -0.017094 -0.023700 -0.023937 2 C 0.269330 5.147885 0.253627 -0.019141 -0.019317 0.383297 3 C 0.281349 0.253627 5.140247 0.373130 0.380471 -0.020179 4 H -0.017094 -0.019141 0.373130 0.522382 -0.026162 0.002041 5 H -0.023700 -0.019317 0.380471 -0.026162 0.506857 -0.005493 6 H -0.023937 0.383297 -0.020179 0.002041 -0.005493 0.504992 7 H -0.017877 0.370837 -0.020230 -0.005628 0.001913 -0.026837 8 N 0.318172 -0.038398 -0.032079 0.001575 -0.003670 -0.001842 9 C -0.048237 0.001351 -0.004272 0.000028 0.002631 0.000570 10 C 0.004700 -0.000403 0.001133 -0.000016 0.000002 -0.000039 11 C -0.000177 0.000029 -0.000010 0.000000 0.000004 0.000007 12 C 0.006497 -0.000021 -0.000175 0.000002 -0.000020 -0.000138 13 C -0.000093 -0.000012 0.000003 0.000000 0.000000 -0.000001 14 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000001 15 C 0.000243 0.000372 -0.000025 0.000000 0.000000 -0.000031 16 C -0.009955 0.001267 0.000331 0.000005 0.000002 0.001032 17 C -0.036987 -0.005790 0.002699 -0.000063 0.000200 0.001204 18 H 0.013190 0.001925 -0.000309 0.000012 0.000029 -0.001029 19 N -0.000004 0.000004 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000138 0.000002 0.000000 0.000000 -0.000012 21 H -0.000071 0.000588 -0.000001 0.000000 0.000000 0.000121 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000012 0.000001 -0.000001 0.000000 0.000000 -0.000001 24 H -0.000049 -0.000055 0.000000 0.000000 0.000000 0.000001 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 36 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 37 C -0.000056 0.000002 -0.000016 0.000000 0.000001 -0.000001 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 O -0.000002 0.000000 -0.000017 0.000000 0.000020 0.000000 40 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.003001 -0.000181 0.004474 -0.000053 0.001367 0.000089 42 H 0.375951 -0.039960 -0.027369 -0.003372 0.002203 0.002411 7 8 9 10 11 12 1 C -0.017877 0.318172 -0.048237 0.004700 -0.000177 0.006497 2 C 0.370837 -0.038398 0.001351 -0.000403 0.000029 -0.000021 3 C -0.020230 -0.032079 -0.004272 0.001133 -0.000010 -0.000175 4 H -0.005628 0.001575 0.000028 -0.000016 0.000000 0.000002 5 H 0.001913 -0.003670 0.002631 0.000002 0.000004 -0.000020 6 H -0.026837 -0.001842 0.000570 -0.000039 0.000007 -0.000138 7 H 0.534666 0.001609 -0.000011 0.000006 0.000000 -0.000001 8 N 0.001609 6.971972 0.312106 -0.004724 -0.032595 -0.033443 9 C -0.000011 0.312106 5.051439 0.427867 -0.034123 -0.041722 10 C 0.000006 -0.004724 0.427867 5.470577 0.242379 -0.069112 11 C 0.000000 -0.032595 -0.034123 0.242379 4.670573 0.234301 12 C -0.000001 -0.033443 -0.041722 -0.069112 0.234301 5.297262 13 C 0.000000 0.008669 -0.000697 0.017516 -0.039520 0.377482 14 C 0.000000 -0.000111 0.000023 -0.000048 0.006636 -0.016299 15 C -0.000020 0.004259 -0.000004 -0.000001 -0.000151 -0.026206 16 C -0.000497 -0.075243 0.006875 -0.001661 0.008063 -0.060782 17 C 0.000198 0.250052 -0.032568 -0.035550 -0.015513 0.448232 18 H 0.000536 -0.012309 -0.000054 0.000031 -0.000123 0.004652 19 N 0.000000 -0.000046 0.000000 0.000000 0.000002 0.000318 20 C -0.000019 -0.000001 0.000000 0.000000 0.000000 -0.000008 21 H 0.000178 -0.000004 0.000000 0.000000 0.000000 -0.000008 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000018 0.000001 0.000000 0.000000 0.000000 0.000002 24 H 0.000025 -0.000007 0.000000 0.000000 0.000000 0.000009 25 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 26 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 28 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000004 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 F 0.000000 0.000000 0.000000 0.000000 -0.000026 0.002920 35 H 0.000000 -0.000064 -0.000073 0.001362 -0.008289 -0.043429 36 O 0.000000 0.000001 0.004912 -0.098070 0.601433 -0.113248 37 C 0.000000 0.002714 -0.040230 0.297101 -0.026123 0.008469 38 O 0.000000 -0.000019 0.003887 -0.076892 -0.001731 0.000301 39 O 0.000000 0.000334 0.000545 -0.103231 0.001411 -0.000041 40 H 0.000000 0.000002 -0.000785 0.013139 0.000067 0.000003 41 H -0.000002 -0.051854 0.353011 -0.023614 0.002751 -0.000065 42 H -0.003038 -0.042606 0.000896 -0.000132 0.000039 -0.000153 13 14 15 16 17 18 1 C -0.000093 0.000000 0.000243 -0.009955 -0.036987 0.013190 2 C -0.000012 0.000002 0.000372 0.001267 -0.005790 0.001925 3 C 0.000003 0.000000 -0.000025 0.000331 0.002699 -0.000309 4 H 0.000000 0.000000 0.000000 0.000005 -0.000063 0.000012 5 H 0.000000 0.000000 0.000000 0.000002 0.000200 0.000029 6 H -0.000001 0.000001 -0.000031 0.001032 0.001204 -0.001029 7 H 0.000000 0.000000 -0.000020 -0.000497 0.000198 0.000536 8 N 0.008669 -0.000111 0.004259 -0.075243 0.250052 -0.012309 9 C -0.000697 0.000023 -0.000004 0.006875 -0.032568 -0.000054 10 C 0.017516 -0.000048 -0.000001 -0.001661 -0.035550 0.000031 11 C -0.039520 0.006636 -0.000151 0.008063 -0.015513 -0.000123 12 C 0.377482 -0.016299 -0.026206 -0.060782 0.448232 0.004652 13 C 5.338699 0.429074 -0.053507 -0.059882 -0.052446 0.000277 14 C 0.429074 4.728643 0.385350 -0.032476 -0.038253 0.003821 15 C -0.053507 0.385350 4.797929 0.458440 0.007242 -0.037921 16 C -0.059882 -0.032476 0.458440 5.320797 0.446168 0.334562 17 C -0.052446 -0.038253 0.007242 0.446168 4.747781 -0.029135 18 H 0.000277 0.003821 -0.037921 0.334562 -0.029135 0.573889 19 N 0.005715 -0.062819 0.284950 -0.067633 0.004499 -0.011189 20 C -0.000092 0.004093 -0.042178 -0.006442 0.000394 0.004820 21 H -0.000025 -0.000110 -0.008403 0.007010 0.000530 0.001380 22 H -0.000001 0.000009 0.004768 0.000161 -0.000003 0.000041 23 C 0.000006 -0.000295 -0.002374 -0.001036 -0.000039 0.000067 24 H -0.000010 0.000006 0.002984 -0.001628 -0.000105 0.005137 25 H 0.000000 0.000004 -0.000022 0.000024 0.000001 -0.000106 26 N 0.000001 -0.000009 -0.000425 0.000213 0.000001 -0.000149 27 C 0.000035 0.000524 -0.000780 0.000311 -0.000013 -0.000025 28 C -0.000004 -0.009528 -0.027960 0.005172 -0.000065 0.000082 29 H -0.000061 0.000991 -0.008869 -0.000155 0.000017 0.000005 30 H -0.000011 0.000345 0.003593 -0.000213 0.000002 -0.000002 31 H -0.000042 0.000192 0.003924 -0.000116 -0.000023 0.000122 32 H 0.000000 -0.000028 -0.000106 -0.000006 0.000000 -0.000001 33 H 0.000000 0.000000 -0.000003 0.000002 0.000000 0.000001 34 F -0.043017 0.282056 -0.047783 0.003229 0.000010 -0.000018 35 H 0.342245 -0.034672 0.005850 -0.000084 0.005442 0.000014 36 O 0.006121 0.001621 0.000000 -0.000068 0.003832 0.000000 37 C -0.000206 0.000000 0.000000 0.000000 0.000296 0.000000 38 O 0.000005 0.000000 0.000000 0.000000 -0.000018 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 41 H 0.000021 0.000000 0.000001 -0.000240 0.002975 0.000002 42 H -0.000009 0.000003 -0.000053 0.002304 0.000146 0.000238 19 20 21 22 23 24 1 C -0.000004 0.000000 -0.000071 0.000000 -0.000012 -0.000049 2 C 0.000004 -0.000138 0.000588 0.000000 0.000001 -0.000055 3 C 0.000000 0.000002 -0.000001 0.000000 -0.000001 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 -0.000012 0.000121 0.000000 -0.000001 0.000001 7 H 0.000000 -0.000019 0.000178 0.000000 0.000018 0.000025 8 N -0.000046 -0.000001 -0.000004 0.000000 0.000001 -0.000007 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000318 -0.000008 -0.000008 0.000000 0.000002 0.000009 13 C 0.005715 -0.000092 -0.000025 -0.000001 0.000006 -0.000010 14 C -0.062819 0.004093 -0.000110 0.000009 -0.000295 0.000006 15 C 0.284950 -0.042178 -0.008403 0.004768 -0.002374 0.002984 16 C -0.067633 -0.006442 0.007010 0.000161 -0.001036 -0.001628 17 C 0.004499 0.000394 0.000530 -0.000003 -0.000039 -0.000105 18 H -0.011189 0.004820 0.001380 0.000041 0.000067 0.005137 19 N 6.967111 0.328117 -0.032512 -0.051054 -0.050213 -0.006302 20 C 0.328117 4.940081 0.361836 0.372437 0.362366 -0.048494 21 H -0.032512 0.361836 0.575917 -0.024822 -0.039349 -0.001585 22 H -0.051054 0.372437 -0.024822 0.577546 -0.051922 0.006524 23 C -0.050213 0.362366 -0.039349 -0.051922 4.980458 0.351991 24 H -0.006302 -0.048494 -0.001585 0.006524 0.351991 0.666005 25 H 0.004336 -0.022653 -0.000418 -0.002509 0.363795 -0.043117 26 N -0.011745 -0.052964 0.003585 0.002614 0.322106 -0.051754 27 C -0.058867 -0.014532 -0.000038 -0.002251 -0.045641 -0.005971 28 C 0.323333 -0.052667 0.005052 -0.003052 -0.013260 -0.000253 29 H -0.031008 0.004470 -0.000170 0.000238 -0.000055 0.000101 30 H -0.048816 -0.001952 0.000178 0.008230 -0.002277 0.000321 31 H -0.005318 -0.000292 0.000067 0.000376 -0.006138 0.012018 32 H 0.004539 0.000114 0.000015 0.000020 0.005803 -0.000240 33 H -0.000147 0.005680 -0.000209 -0.000177 -0.036361 -0.003975 34 F -0.001677 -0.000008 0.000001 -0.000002 -0.000001 0.000000 35 H -0.000080 0.000002 0.000000 0.000000 0.000000 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000003 0.000009 -0.000031 0.000000 -0.000008 0.000173 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 -0.000003 0.000004 -0.000014 0.000001 13 C 0.000000 0.000001 0.000035 -0.000004 -0.000061 -0.000011 14 C 0.000004 -0.000009 0.000524 -0.009528 0.000991 0.000345 15 C -0.000022 -0.000425 -0.000780 -0.027960 -0.008869 0.003593 16 C 0.000024 0.000213 0.000311 0.005172 -0.000155 -0.000213 17 C 0.000001 0.000001 -0.000013 -0.000065 0.000017 0.000002 18 H -0.000106 -0.000149 -0.000025 0.000082 0.000005 -0.000002 19 N 0.004336 -0.011745 -0.058867 0.323333 -0.031008 -0.048816 20 C -0.022653 -0.052964 -0.014532 -0.052667 0.004470 -0.001952 21 H -0.000418 0.003585 -0.000038 0.005052 -0.000170 0.000178 22 H -0.002509 0.002614 -0.002251 -0.003052 0.000238 0.008230 23 C 0.363795 0.322106 -0.045641 -0.013260 -0.000055 -0.002277 24 H -0.043117 -0.051754 -0.005971 -0.000253 0.000101 0.000321 25 H 0.594707 -0.037978 0.005846 -0.000032 0.000012 0.000040 26 N -0.037978 6.888784 0.313599 -0.049866 0.003067 0.002529 27 C 0.005846 0.313599 4.989214 0.357486 -0.035449 -0.052395 28 C -0.000032 -0.049866 0.357486 4.971833 0.360270 0.366907 29 H 0.000012 0.003067 -0.035449 0.360270 0.533243 -0.022669 30 H 0.000040 0.002529 -0.052395 0.366907 -0.022669 0.586028 31 H -0.000199 -0.053645 0.353575 -0.047191 0.000030 0.006636 32 H -0.000152 -0.037570 0.366749 -0.023342 -0.000680 -0.002307 33 H -0.003824 0.309398 -0.035335 0.005506 -0.000188 -0.000221 34 F 0.000000 -0.000001 0.000253 -0.006247 0.018459 -0.000020 35 H 0.000000 0.000000 0.000000 -0.000001 0.000013 0.000000 36 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 0.000000 0.000000 -0.000064 0.000001 9 C 0.000000 0.000000 0.000000 0.000000 -0.000073 0.004912 10 C 0.000000 0.000000 0.000000 0.000000 0.001362 -0.098070 11 C 0.000000 0.000000 0.000000 -0.000026 -0.008289 0.601433 12 C 0.000007 0.000000 0.000000 0.002920 -0.043429 -0.113248 13 C -0.000042 0.000000 0.000000 -0.043017 0.342245 0.006121 14 C 0.000192 -0.000028 0.000000 0.282056 -0.034672 0.001621 15 C 0.003924 -0.000106 -0.000003 -0.047783 0.005850 0.000000 16 C -0.000116 -0.000006 0.000002 0.003229 -0.000084 -0.000068 17 C -0.000023 0.000000 0.000000 0.000010 0.005442 0.003832 18 H 0.000122 -0.000001 0.000001 -0.000018 0.000014 0.000000 19 N -0.005318 0.004539 -0.000147 -0.001677 -0.000080 0.000000 20 C -0.000292 0.000114 0.005680 -0.000008 0.000002 0.000000 21 H 0.000067 0.000015 -0.000209 0.000001 0.000000 0.000000 22 H 0.000376 0.000020 -0.000177 -0.000002 0.000000 0.000000 23 C -0.006138 0.005803 -0.036361 -0.000001 0.000000 0.000000 24 H 0.012018 -0.000240 -0.003975 0.000000 0.000000 0.000000 25 H -0.000199 -0.000152 -0.003824 0.000000 0.000000 0.000000 26 N -0.053645 -0.037570 0.309398 -0.000001 0.000000 0.000000 27 C 0.353575 0.366749 -0.035335 0.000253 0.000000 0.000000 28 C -0.047191 -0.023342 0.005506 -0.006247 -0.000001 0.000000 29 H 0.000030 -0.000680 -0.000188 0.018459 0.000013 0.000000 30 H 0.006636 -0.002307 -0.000221 -0.000020 0.000000 0.000000 31 H 0.659028 -0.041496 -0.003941 0.000007 0.000000 0.000000 32 H -0.041496 0.586238 -0.004027 0.000000 0.000000 0.000000 33 H -0.003941 -0.004027 0.465196 0.000000 0.000000 0.000000 34 F 0.000007 0.000000 0.000000 9.088745 -0.000156 0.000000 35 H 0.000000 0.000000 0.000000 -0.000156 0.530694 0.019289 36 O 0.000000 0.000000 0.000000 0.000000 0.019289 8.076903 37 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000842 38 O 0.000000 0.000000 0.000000 0.000000 0.000001 -0.004770 39 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000054 42 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C -0.000056 0.000000 -0.000002 -0.000001 -0.003001 0.375951 2 C 0.000002 0.000000 0.000000 0.000000 -0.000181 -0.039960 3 C -0.000016 0.000000 -0.000017 0.000000 0.004474 -0.027369 4 H 0.000000 0.000000 0.000000 0.000000 -0.000053 -0.003372 5 H 0.000001 0.000000 0.000020 0.000000 0.001367 0.002203 6 H -0.000001 0.000000 0.000000 0.000000 0.000089 0.002411 7 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.003038 8 N 0.002714 -0.000019 0.000334 0.000002 -0.051854 -0.042606 9 C -0.040230 0.003887 0.000545 -0.000785 0.353011 0.000896 10 C 0.297101 -0.076892 -0.103231 0.013139 -0.023614 -0.000132 11 C -0.026123 -0.001731 0.001411 0.000067 0.002751 0.000039 12 C 0.008469 0.000301 -0.000041 0.000003 -0.000065 -0.000153 13 C -0.000206 0.000005 0.000000 0.000000 0.000021 -0.000009 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 15 C 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000053 16 C 0.000000 0.000000 0.000000 0.000000 -0.000240 0.002304 17 C 0.000296 -0.000018 -0.000001 0.000002 0.002975 0.000146 18 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000238 19 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000031 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000173 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 26 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000004 0.000001 0.000000 0.000000 0.000000 0.000000 36 O 0.000842 -0.004770 0.000007 0.000014 -0.000054 0.000000 37 C 4.365070 0.583432 0.274314 -0.010520 -0.008955 0.000001 38 O 0.583432 8.025582 -0.093793 0.013043 0.000225 0.000000 39 O 0.274314 -0.093793 8.302721 0.218086 0.015329 0.000000 40 H -0.010520 0.013043 0.218086 0.361325 -0.000393 0.000000 41 H -0.008955 0.000225 0.015329 -0.000393 0.507470 0.000261 42 H 0.000001 0.000000 0.000000 0.000000 0.000261 0.558397 Mulliken charges: 1 1 C -0.001108 2 C -0.307101 3 C -0.332785 4 H 0.172355 5 H 0.182661 6 H 0.183773 7 H 0.164171 8 N -0.542452 9 C 0.036635 10 C -0.062321 11 C 0.390687 12 C 0.024427 13 C -0.276234 14 C 0.351253 15 C 0.296919 16 C -0.277851 17 C 0.324651 18 H 0.147538 19 N -0.483494 20 C -0.141966 21 H 0.151297 22 H 0.162828 23 C -0.137630 24 H 0.118249 25 H 0.142240 26 N -0.549792 27 C -0.136293 28 C -0.162178 29 H 0.178402 30 H 0.156073 31 H 0.122421 32 H 0.146478 33 H 0.302627 34 F -0.296723 35 H 0.181930 36 O -0.498769 37 C 0.553860 38 O -0.449251 39 O -0.615681 40 H 0.406016 41 H 0.200435 42 H 0.173703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.172595 2 C 0.040842 3 C 0.022231 8 N -0.542452 9 C 0.237070 10 C -0.062321 11 C 0.390687 12 C 0.024427 13 C -0.094303 14 C 0.351253 15 C 0.296919 16 C -0.130314 17 C 0.324651 19 N -0.483494 20 C 0.172159 23 C 0.122860 26 N -0.247165 27 C 0.132606 28 C 0.172297 34 F -0.296723 36 O -0.498769 37 C 0.553860 38 O -0.449251 39 O -0.209665 APT charges: 1 1 C 0.339702 2 C -0.007149 3 C 0.009042 4 H 0.002894 5 H 0.025284 6 H 0.029332 7 H 0.001500 8 N -0.814782 9 C 0.549339 10 C -0.654597 11 C 0.979953 12 C -0.390150 13 C 0.056568 14 C 0.314602 15 C 0.754030 16 C -0.338892 17 C 0.461656 18 H 0.062012 19 N -0.916000 20 C 0.337368 21 H -0.010771 22 H -0.057458 23 C 0.318160 24 H -0.101313 25 H -0.058163 26 N -0.500025 27 C 0.289218 28 C 0.397070 29 H 0.037002 30 H -0.060150 31 H -0.093800 32 H -0.056886 33 H 0.122568 34 F -0.542868 35 H 0.100812 36 O -0.753601 37 C 1.380951 38 O -0.783763 39 O -0.756152 40 H 0.289732 41 H 0.092293 42 H -0.054567 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.285136 2 C 0.023683 3 C 0.037219 8 N -0.814782 9 C 0.641631 10 C -0.654597 11 C 0.979953 12 C -0.390150 13 C 0.157380 14 C 0.314602 15 C 0.754030 16 C -0.276880 17 C 0.461656 19 N -0.916000 20 C 0.269138 23 C 0.158685 26 N -0.377457 27 C 0.138532 28 C 0.373922 34 F -0.542868 36 O -0.753601 37 C 1.380951 38 O -0.783763 39 O -0.466420 Electronic spatial extent (au): = 9214.4390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0331 Y= 8.6272 Z= 1.2605 Tot= 10.0672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.6368 YY= -138.7907 ZZ= -134.1941 XY= 19.4963 XZ= -5.8305 YZ= -0.1246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7630 YY= 0.0831 ZZ= 4.6798 XY= 19.4963 XZ= -5.8305 YZ= -0.1246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6484 YYY= 48.7505 ZZZ= 7.3570 XYY= -46.7933 XXY= 94.7791 XXZ= 35.2238 XZZ= -7.1004 YZZ= -2.0736 YYZ= 6.8701 XYZ= 5.8922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8261.2699 YYYY= -2707.6384 ZZZZ= -472.3031 XXXY= 492.4968 XXXZ= -58.8329 YYYX= 126.7866 YYYZ= 37.1505 ZZZX= -14.4759 ZZZY= 22.8666 XXYY= -2010.8993 XXZZ= -1375.2625 YYZZ= -538.5750 XXYZ= 43.0601 YYXZ= -21.1963 ZZXY= -18.8454 N-N= 2.077176665074D+03 E-N=-6.831836392760D+03 KE= 1.137988280979D+03 Exact polarizability: 315.586 -12.870 222.201 9.614 2.001 114.207 Approx polarizability: 443.633 -37.794 380.056 25.817 8.428 177.992 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 --- -4.5144 -2.4989 -0.0007 -0.0005 -0.0003 3.2446 Low frequencies --- 25.9338 31.4069 46.1468 Diagonal vibrational polarizability: 79.1109838 22.8940107 45.2875167 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 -- 25.8768 31.3921 46.1417 Red. masses -- 5.9640 10.7376 4.7405 Frc consts -- 0.0024 0.0062 0.0059 IR Inten -- 0.3363 0.2272 1.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.12 0.00 0.01 -0.09 -0.04 -0.02 0.03 2 6 -0.03 0.03 0.16 0.02 -0.04 -0.12 -0.03 0.03 0.06 3 6 -0.02 0.01 0.16 0.01 -0.02 -0.12 -0.04 0.02 0.10 4 1 -0.02 -0.01 0.20 0.01 0.00 -0.16 -0.06 -0.01 0.14 5 1 -0.03 0.05 0.14 0.02 -0.05 -0.10 -0.03 0.06 0.09 6 1 -0.03 0.07 0.14 0.03 -0.08 -0.10 -0.01 0.08 0.03 7 1 -0.03 0.01 0.21 0.02 -0.03 -0.17 -0.04 0.01 0.08 8 7 0.01 -0.02 0.06 -0.01 0.00 -0.02 -0.01 -0.01 -0.03 9 6 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 10 6 0.03 -0.01 -0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 11 6 0.02 -0.01 0.02 -0.01 0.00 0.01 0.02 0.01 -0.13 12 6 0.01 -0.02 0.07 -0.01 0.00 -0.01 0.01 -0.01 -0.09 13 6 0.01 -0.02 0.09 -0.01 0.00 0.00 0.01 -0.02 -0.06 14 6 0.01 -0.03 0.10 -0.01 0.00 0.00 0.01 -0.04 0.00 15 6 0.01 -0.02 0.06 -0.01 0.00 -0.01 0.00 -0.04 0.00 16 6 0.01 -0.02 0.06 -0.01 0.00 -0.03 -0.01 -0.03 -0.04 17 6 0.01 -0.02 0.07 -0.01 0.00 -0.02 0.00 -0.02 -0.06 18 1 0.01 -0.02 0.05 0.00 0.00 -0.04 -0.02 -0.03 -0.04 19 7 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.06 0.03 20 6 0.03 -0.04 -0.10 -0.01 0.00 0.01 -0.02 -0.09 -0.09 21 1 0.07 -0.07 -0.08 -0.02 0.00 -0.01 -0.04 -0.14 -0.17 22 1 0.08 -0.08 -0.16 -0.03 0.00 0.04 -0.04 -0.16 -0.06 23 6 -0.07 0.04 -0.18 0.03 0.00 0.02 0.01 0.05 -0.15 24 1 -0.12 0.09 -0.12 0.04 0.00 0.00 0.02 0.15 -0.21 25 1 -0.06 0.02 -0.27 0.02 0.00 0.03 -0.03 0.01 -0.25 26 7 -0.11 0.07 -0.20 0.04 0.01 0.05 0.05 0.10 -0.02 27 6 -0.12 0.09 -0.07 0.04 0.01 0.04 0.09 0.14 0.12 28 6 -0.01 0.01 0.00 0.00 0.00 0.03 0.04 0.00 0.18 29 1 -0.01 0.03 0.10 0.00 0.00 0.01 0.08 0.03 0.27 30 1 0.03 -0.05 -0.05 -0.01 0.01 0.05 0.01 -0.10 0.23 31 1 -0.17 0.15 -0.01 0.06 0.00 0.01 0.13 0.25 0.07 32 1 -0.14 0.11 -0.09 0.05 0.01 0.06 0.13 0.19 0.23 33 1 -0.18 0.12 -0.26 0.07 0.01 0.06 0.07 0.19 -0.06 34 9 0.01 -0.03 0.12 -0.01 0.00 0.01 -0.01 -0.04 0.07 35 1 0.01 -0.02 0.10 -0.01 0.00 0.01 0.02 -0.02 -0.08 36 8 0.02 -0.01 0.04 -0.01 0.00 0.04 0.04 0.02 -0.24 37 6 0.05 0.01 -0.15 -0.01 0.01 0.00 -0.02 0.00 0.07 38 8 0.08 0.02 -0.28 0.08 0.03 -0.48 -0.03 0.00 0.12 39 8 0.03 0.01 -0.09 -0.10 -0.01 0.60 -0.03 0.00 0.11 40 1 0.05 0.02 -0.19 -0.08 -0.01 0.45 -0.04 0.00 0.19 41 1 0.02 -0.01 -0.01 -0.02 0.00 0.03 -0.03 -0.01 0.06 42 1 0.01 -0.07 0.14 -0.01 0.05 -0.10 -0.05 -0.08 0.03 4 5 6 A A A Frequencies -- 51.5121 75.6584 82.3259 Red. masses -- 5.0596 4.6887 3.9184 Frc consts -- 0.0079 0.0158 0.0156 IR Inten -- 0.9600 0.8825 0.2562 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.05 -0.04 -0.02 0.00 0.01 0.01 -0.06 2 6 0.05 -0.04 -0.07 -0.05 -0.01 0.01 0.21 0.16 -0.06 3 6 0.08 -0.03 -0.14 -0.06 0.00 0.02 0.11 0.09 0.22 4 1 0.11 0.01 -0.20 -0.08 0.00 0.03 0.01 0.02 0.35 5 1 0.06 -0.08 -0.14 -0.05 0.03 0.01 0.20 0.17 0.32 6 1 0.01 -0.09 -0.04 -0.04 0.00 0.00 0.37 0.27 -0.12 7 1 0.07 -0.01 -0.09 -0.06 -0.03 0.02 0.18 0.14 -0.13 8 7 0.05 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.02 -0.12 9 6 0.04 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.08 10 6 0.04 0.00 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.05 11 6 0.04 0.02 -0.10 0.02 0.00 -0.08 -0.01 0.00 -0.01 12 6 0.03 0.02 -0.03 0.00 -0.02 0.01 0.00 0.01 -0.04 13 6 0.02 0.03 -0.02 -0.01 -0.03 0.08 -0.01 0.01 0.03 14 6 0.02 0.03 0.04 -0.02 -0.04 0.11 -0.01 0.00 0.04 15 6 0.02 0.03 0.09 -0.01 -0.03 0.01 -0.01 0.01 -0.03 16 6 0.03 0.02 0.09 0.00 -0.03 -0.01 0.00 0.02 -0.13 17 6 0.03 0.02 0.03 0.00 -0.02 0.00 0.00 0.02 -0.11 18 1 0.03 0.02 0.14 0.01 -0.02 -0.05 0.01 0.04 -0.20 19 7 0.02 0.03 0.13 0.01 0.03 -0.08 -0.02 0.00 0.01 20 6 -0.01 0.01 0.08 0.10 0.08 0.03 -0.05 -0.02 0.02 21 1 0.03 0.05 0.17 0.12 0.07 0.05 -0.08 0.01 0.02 22 1 0.07 -0.01 -0.02 0.07 0.19 0.05 -0.06 -0.04 0.02 23 6 -0.18 -0.02 0.04 0.18 0.01 0.10 -0.07 -0.05 0.03 24 1 -0.26 0.00 0.14 0.20 -0.16 0.11 -0.07 -0.04 0.03 25 1 -0.19 -0.03 0.00 0.29 0.08 0.20 -0.08 -0.05 0.04 26 7 -0.23 -0.07 -0.09 0.08 0.05 0.01 -0.05 -0.07 0.02 27 6 -0.20 -0.04 -0.03 -0.07 -0.04 -0.13 -0.02 -0.06 0.00 28 6 -0.01 -0.02 0.02 -0.10 0.05 -0.19 0.00 -0.04 0.00 29 1 0.03 0.01 0.08 -0.21 -0.01 -0.28 0.01 -0.03 -0.01 30 1 0.07 -0.09 -0.07 -0.08 0.22 -0.24 0.00 -0.04 -0.01 31 1 -0.28 0.01 0.07 -0.09 -0.22 -0.10 -0.03 -0.06 0.01 32 1 -0.22 -0.08 -0.13 -0.15 -0.01 -0.23 -0.01 -0.09 -0.01 33 1 -0.36 -0.09 -0.14 0.14 0.00 0.06 -0.06 -0.09 0.03 34 9 0.01 0.03 0.04 -0.01 -0.07 0.22 -0.01 -0.02 0.13 35 1 0.02 0.03 -0.07 -0.02 -0.03 0.12 -0.02 0.00 0.09 36 8 0.04 0.03 -0.22 0.04 0.02 -0.18 -0.03 -0.01 0.07 37 6 0.03 -0.02 0.04 -0.01 0.02 0.01 -0.01 -0.01 0.00 38 8 0.00 -0.04 0.07 0.00 0.03 0.03 -0.02 -0.02 0.01 39 8 0.04 -0.04 0.08 -0.03 0.03 0.04 -0.01 -0.02 0.02 40 1 0.03 -0.05 0.12 -0.03 0.04 0.08 -0.01 -0.03 0.05 41 1 0.05 0.00 0.03 -0.03 0.01 0.00 0.01 0.00 -0.07 42 1 0.10 0.09 -0.04 -0.05 -0.05 0.00 -0.15 -0.10 -0.11 7 8 9 A A A Frequencies -- 91.7092 119.6459 145.2133 Red. masses -- 3.6263 5.0330 3.6576 Frc consts -- 0.0180 0.0424 0.0454 IR Inten -- 0.2587 2.3373 0.0572 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.02 -0.07 -0.10 -0.04 0.12 0.00 0.04 2 6 -0.21 0.09 0.19 0.00 -0.07 -0.06 0.07 0.09 0.12 3 6 -0.07 0.04 -0.08 -0.09 -0.01 0.11 0.22 -0.13 -0.08 4 1 0.07 0.00 -0.04 -0.22 -0.04 0.18 0.47 -0.13 -0.11 5 1 -0.20 0.05 -0.30 -0.01 0.10 0.18 0.09 -0.31 -0.20 6 1 -0.43 0.17 0.15 0.15 -0.02 -0.08 -0.17 0.10 0.11 7 1 -0.17 0.09 0.44 -0.06 -0.14 -0.12 0.20 0.23 0.26 8 7 0.05 0.01 -0.15 0.00 -0.07 -0.07 -0.01 -0.04 0.00 9 6 0.05 0.00 -0.14 0.00 -0.03 -0.07 -0.03 -0.06 0.01 10 6 0.03 -0.01 -0.07 0.02 -0.03 -0.04 -0.02 -0.04 0.01 11 6 0.01 -0.01 0.00 0.04 -0.06 0.00 -0.01 -0.04 -0.01 12 6 0.02 0.01 -0.06 0.04 -0.08 -0.09 -0.02 -0.03 -0.02 13 6 0.01 0.01 -0.01 0.01 -0.06 -0.12 -0.03 -0.02 -0.02 14 6 0.01 0.01 0.00 0.00 -0.04 -0.08 -0.03 -0.01 -0.01 15 6 0.02 0.01 -0.02 0.02 -0.04 0.02 -0.03 -0.01 -0.02 16 6 0.03 0.01 -0.06 0.04 -0.07 0.00 -0.02 -0.01 -0.03 17 6 0.03 0.01 -0.09 0.03 -0.09 -0.07 -0.02 -0.02 -0.02 18 1 0.03 0.01 -0.06 0.06 -0.07 0.06 0.00 -0.01 -0.03 19 7 0.02 0.02 0.02 0.02 0.04 0.12 -0.03 -0.01 -0.02 20 6 0.01 0.01 0.02 0.09 0.06 0.11 -0.04 -0.01 -0.01 21 1 0.00 0.03 0.04 0.13 0.04 0.15 -0.04 -0.01 -0.02 22 1 0.02 0.01 0.01 0.11 0.11 0.07 -0.05 -0.01 0.00 23 6 -0.02 0.00 0.02 0.04 0.07 0.09 -0.01 -0.01 -0.01 24 1 -0.04 -0.01 0.04 0.00 -0.02 0.17 0.00 0.00 -0.03 25 1 -0.02 0.00 0.02 0.13 0.10 0.08 -0.02 -0.01 0.00 26 7 -0.03 -0.02 -0.01 -0.07 0.11 -0.03 0.00 0.00 0.02 27 6 -0.02 -0.01 -0.01 -0.15 0.09 0.01 0.00 0.00 0.01 28 6 0.02 0.00 0.00 -0.03 0.06 0.06 -0.03 0.00 -0.01 29 1 0.03 0.01 0.00 -0.03 0.07 0.13 -0.04 -0.01 -0.02 30 1 0.03 -0.01 -0.02 0.02 0.02 0.00 -0.04 0.01 0.01 31 1 -0.04 -0.01 0.01 -0.23 0.06 0.11 0.01 -0.01 -0.01 32 1 -0.03 -0.03 -0.03 -0.22 0.11 -0.08 0.00 0.00 0.02 33 1 -0.05 -0.03 -0.01 -0.14 0.11 -0.06 0.02 0.00 0.03 34 9 0.01 0.00 0.04 -0.03 -0.01 -0.10 -0.04 -0.01 0.02 35 1 0.01 0.00 0.02 -0.01 -0.07 -0.15 -0.05 -0.03 -0.01 36 8 -0.02 -0.03 0.12 0.06 -0.06 0.12 -0.01 -0.04 -0.02 37 6 0.01 -0.04 0.02 0.02 0.07 0.01 0.00 0.07 0.01 38 8 -0.01 -0.05 0.05 0.10 0.12 0.05 0.10 0.14 0.03 39 8 0.03 -0.05 0.08 -0.07 0.12 0.02 -0.12 0.14 -0.02 40 1 0.02 -0.08 0.13 -0.06 0.18 0.06 -0.10 0.24 -0.01 41 1 0.06 0.01 -0.18 -0.02 -0.02 -0.07 -0.03 -0.06 0.03 42 1 0.26 -0.05 0.14 -0.18 -0.18 -0.08 0.28 0.08 0.11 10 11 12 A A A Frequencies -- 171.0665 179.0524 216.5575 Red. masses -- 5.6221 4.5636 5.0831 Frc consts -- 0.0969 0.0862 0.1404 IR Inten -- 0.4629 0.2609 2.7320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.06 -0.01 -0.07 -0.03 -0.01 -0.01 -0.06 2 6 -0.05 -0.18 0.01 -0.03 -0.06 -0.01 -0.05 0.09 0.01 3 6 -0.09 -0.05 -0.01 -0.08 0.01 0.05 -0.02 0.03 -0.02 4 1 -0.16 0.00 -0.08 -0.17 -0.01 0.11 0.02 -0.01 0.05 5 1 -0.05 -0.04 0.04 -0.04 0.13 0.06 -0.06 0.05 -0.08 6 1 -0.01 -0.26 0.06 0.05 -0.02 -0.03 -0.10 0.19 -0.04 7 1 -0.09 -0.21 -0.06 -0.09 -0.13 -0.01 -0.05 0.08 0.13 8 7 0.02 -0.03 0.09 0.04 -0.05 -0.07 0.01 0.00 -0.10 9 6 0.00 -0.03 0.19 0.05 -0.04 -0.13 -0.02 -0.01 0.12 10 6 0.01 -0.03 0.13 0.04 -0.05 -0.08 -0.03 -0.02 0.23 11 6 0.02 -0.02 0.00 0.02 -0.06 0.00 0.00 -0.02 0.10 12 6 0.04 0.00 -0.14 -0.01 -0.06 0.16 -0.01 -0.04 0.18 13 6 0.00 0.02 -0.12 -0.06 -0.03 0.20 -0.02 -0.04 0.20 14 6 0.00 0.04 -0.06 -0.04 0.04 0.08 0.00 -0.02 0.00 15 6 0.01 0.06 -0.14 0.00 0.06 0.02 0.01 0.00 -0.10 16 6 0.05 0.04 -0.22 0.03 0.02 0.04 0.04 0.00 -0.25 17 6 0.04 0.00 -0.12 0.02 -0.04 0.07 0.02 -0.02 -0.07 18 1 0.07 0.04 -0.21 0.07 0.03 -0.02 0.06 0.02 -0.38 19 7 0.00 0.10 -0.03 0.01 0.07 -0.06 0.00 0.00 0.03 20 6 -0.06 0.09 0.02 -0.04 0.07 -0.03 -0.01 0.00 0.04 21 1 -0.08 0.17 0.07 -0.04 0.13 0.04 -0.04 0.00 -0.01 22 1 -0.03 0.07 -0.03 0.01 0.04 -0.09 -0.05 0.01 0.10 23 6 -0.16 0.04 0.02 -0.15 0.03 -0.04 0.05 -0.01 0.07 24 1 -0.18 0.15 0.02 -0.17 0.21 -0.06 0.06 -0.16 0.10 25 1 -0.26 -0.01 0.00 -0.31 -0.05 -0.09 0.16 0.05 0.12 26 7 -0.06 -0.06 0.04 -0.01 -0.08 0.04 -0.05 0.04 -0.03 27 6 0.09 0.00 0.01 0.16 -0.02 0.00 -0.09 0.03 0.02 28 6 0.05 0.06 -0.03 0.04 0.04 -0.06 0.04 -0.01 0.08 29 1 0.07 0.06 -0.07 0.02 0.02 -0.16 0.12 0.04 0.18 30 1 0.02 0.07 0.01 -0.01 0.11 -0.01 0.08 -0.15 0.06 31 1 0.14 0.09 -0.06 0.25 0.07 -0.12 -0.17 0.04 0.12 32 1 0.19 -0.08 0.07 0.28 -0.09 0.12 -0.14 0.03 -0.06 33 1 -0.08 -0.09 0.05 0.00 -0.11 0.05 -0.10 0.04 -0.05 34 9 -0.03 -0.01 0.21 -0.06 0.09 -0.07 0.00 0.01 -0.12 35 1 -0.04 0.00 -0.06 -0.11 -0.05 0.22 -0.03 -0.05 0.29 36 8 0.03 -0.02 0.03 0.02 -0.05 -0.09 0.06 0.02 -0.15 37 6 0.04 0.00 0.03 0.04 0.01 -0.01 0.00 -0.01 0.06 38 8 0.07 0.01 -0.03 0.10 0.05 0.05 0.02 -0.01 -0.07 39 8 0.02 0.01 -0.05 -0.04 0.05 0.04 0.02 -0.01 -0.04 40 1 0.04 0.04 -0.13 -0.04 0.10 0.11 0.05 -0.01 -0.21 41 1 -0.03 -0.04 0.30 0.06 -0.04 -0.21 -0.03 0.00 0.13 42 1 -0.05 -0.04 0.05 -0.05 -0.15 -0.03 0.02 -0.05 -0.04 13 14 15 A A A Frequencies -- 239.7217 250.3164 266.3505 Red. masses -- 3.7233 4.6189 4.8499 Frc consts -- 0.1261 0.1705 0.2027 IR Inten -- 2.7337 1.0974 1.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 0.01 0.02 0.02 0.01 0.02 -0.13 2 6 0.00 0.11 -0.01 -0.01 -0.05 0.00 -0.04 0.15 -0.04 3 6 0.04 -0.02 -0.01 -0.04 0.04 0.00 -0.05 0.14 -0.02 4 1 0.13 -0.04 0.01 -0.11 0.06 -0.02 -0.06 0.06 0.11 5 1 0.00 -0.09 -0.04 -0.01 0.08 0.02 -0.06 0.25 -0.09 6 1 -0.06 0.16 -0.04 0.03 -0.10 0.02 -0.03 0.30 -0.13 7 1 0.05 0.17 0.05 -0.05 -0.09 -0.05 -0.08 0.08 0.08 8 7 -0.05 0.01 -0.02 0.02 0.02 0.03 0.03 0.01 -0.12 9 6 -0.06 0.02 0.01 -0.01 -0.04 0.01 0.00 -0.04 0.10 10 6 -0.07 0.02 0.03 -0.06 -0.06 -0.03 -0.04 -0.07 0.27 11 6 -0.02 -0.01 0.01 -0.08 -0.04 -0.03 0.00 -0.05 0.05 12 6 0.00 -0.03 0.01 -0.03 0.03 -0.02 0.01 -0.02 -0.09 13 6 0.02 -0.05 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.13 14 6 0.02 -0.08 -0.02 0.02 0.06 0.03 -0.01 0.01 0.02 15 6 0.03 -0.06 -0.01 0.07 0.06 0.01 0.01 0.00 0.14 16 6 0.01 -0.07 0.05 0.04 0.08 -0.01 0.01 -0.01 0.18 17 6 0.00 -0.03 0.02 0.02 0.04 0.00 0.02 -0.01 -0.01 18 1 -0.01 -0.08 0.10 0.04 0.08 -0.01 0.02 -0.02 0.24 19 7 0.06 0.07 0.01 0.09 0.00 0.01 0.03 -0.02 0.06 20 6 0.14 0.12 0.08 0.12 -0.01 0.01 0.04 -0.04 -0.03 21 1 0.24 0.15 0.25 0.14 -0.03 0.01 0.07 -0.05 0.00 22 1 0.25 0.21 -0.08 0.11 0.03 0.02 0.09 -0.07 -0.09 23 6 -0.08 0.07 0.04 0.14 -0.07 0.03 -0.03 0.00 -0.08 24 1 -0.19 0.19 0.15 0.11 -0.25 0.12 -0.03 0.17 -0.12 25 1 -0.17 0.01 -0.04 0.25 0.00 0.13 -0.14 -0.06 -0.15 26 7 -0.05 -0.04 -0.06 0.02 -0.08 -0.16 0.07 -0.03 0.03 27 6 0.14 0.05 0.00 0.05 -0.03 -0.02 0.03 -0.06 -0.02 28 6 0.07 0.06 -0.02 0.19 -0.08 0.07 -0.05 -0.01 -0.06 29 1 0.08 0.05 -0.07 0.34 0.02 0.20 -0.15 -0.07 -0.15 30 1 0.04 0.09 0.03 0.23 -0.30 0.06 -0.05 0.15 -0.09 31 1 0.22 0.21 -0.10 -0.03 0.07 0.07 0.06 -0.13 -0.06 32 1 0.27 -0.01 0.14 0.03 -0.05 -0.07 0.01 -0.02 -0.01 33 1 -0.19 -0.08 -0.10 -0.16 -0.07 -0.24 0.14 -0.02 0.05 34 9 0.09 -0.14 -0.01 -0.06 0.12 0.06 -0.09 0.07 0.04 35 1 0.05 -0.04 0.02 0.00 0.02 0.02 0.00 -0.01 -0.21 36 8 0.02 0.01 0.00 -0.16 -0.08 -0.02 0.00 -0.05 -0.03 37 6 -0.09 0.00 0.00 -0.08 -0.02 -0.02 0.00 -0.04 0.09 38 8 -0.13 -0.02 -0.03 -0.02 0.02 0.01 0.08 0.00 -0.05 39 8 -0.08 -0.01 -0.02 -0.18 0.04 -0.02 -0.03 0.00 -0.05 40 1 -0.07 -0.01 -0.05 -0.16 0.13 0.00 0.02 0.05 -0.27 41 1 -0.05 0.01 0.00 0.03 -0.07 0.02 0.01 -0.04 0.06 42 1 -0.02 0.04 -0.03 0.00 0.02 0.02 0.01 -0.03 -0.12 16 17 18 A A A Frequencies -- 281.4398 309.3992 349.4559 Red. masses -- 8.5386 3.5114 5.9814 Frc consts -- 0.3985 0.1980 0.4304 IR Inten -- 3.5192 3.1312 3.3638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.00 -0.01 -0.01 0.04 0.07 0.10 -0.02 2 6 0.00 0.04 0.01 0.01 -0.06 0.02 0.00 0.09 -0.02 3 6 0.06 -0.18 0.02 0.01 -0.05 0.01 -0.02 0.19 -0.06 4 1 0.24 -0.18 -0.01 0.01 -0.02 -0.04 -0.08 0.17 -0.01 5 1 0.01 -0.36 0.01 0.01 -0.09 0.03 -0.02 0.31 -0.12 6 1 -0.11 0.08 -0.01 -0.01 -0.11 0.05 0.05 0.12 -0.04 7 1 0.11 0.17 0.06 0.02 -0.03 -0.02 -0.07 0.00 -0.01 8 7 -0.07 -0.04 -0.01 0.01 0.01 0.00 0.01 0.02 0.16 9 6 -0.05 0.09 0.01 -0.02 0.01 0.03 0.02 -0.02 -0.05 10 6 -0.01 0.14 -0.04 -0.05 0.00 -0.04 -0.03 -0.05 -0.06 11 6 0.07 0.06 -0.01 0.00 -0.01 -0.02 0.08 -0.10 0.04 12 6 0.01 -0.11 -0.04 0.03 -0.01 0.00 0.05 -0.09 0.09 13 6 -0.05 -0.10 -0.01 0.04 -0.01 0.06 0.01 -0.03 -0.09 14 6 -0.06 0.01 0.04 0.06 0.01 0.05 0.01 0.01 -0.13 15 6 0.03 0.02 0.03 0.07 0.02 0.05 0.02 0.02 -0.12 16 6 0.04 -0.02 -0.01 0.07 0.03 -0.08 0.06 -0.03 0.03 17 6 0.01 -0.09 -0.03 0.05 0.00 -0.07 0.05 -0.05 0.17 18 1 0.09 0.00 -0.01 0.08 0.03 -0.11 0.07 -0.02 0.01 19 7 0.04 -0.01 0.00 0.08 0.04 0.15 -0.01 0.02 -0.10 20 6 0.07 -0.02 -0.01 0.00 -0.03 -0.02 -0.13 -0.01 -0.03 21 1 0.10 -0.02 0.03 -0.03 -0.02 -0.05 -0.24 0.05 -0.13 22 1 0.09 0.01 -0.05 0.03 -0.18 -0.04 -0.22 -0.07 0.09 23 6 0.04 -0.06 -0.01 -0.06 0.06 -0.10 -0.01 -0.02 0.03 24 1 0.03 -0.10 0.03 -0.04 0.35 -0.20 0.05 -0.14 -0.03 25 1 0.06 -0.04 0.03 -0.26 -0.06 -0.23 0.07 0.03 0.10 26 7 0.02 -0.08 -0.07 0.10 0.03 0.12 -0.05 0.04 0.06 27 6 0.06 -0.04 -0.01 -0.08 -0.08 -0.03 -0.06 0.02 -0.01 28 6 0.06 -0.04 0.01 0.00 0.01 -0.04 0.05 0.02 0.01 29 1 0.07 -0.02 0.03 -0.06 -0.03 -0.08 0.13 0.08 0.12 30 1 0.06 -0.06 0.01 0.07 0.10 -0.15 0.06 -0.14 0.02 31 1 0.07 0.02 -0.02 -0.17 -0.32 0.09 -0.11 0.00 0.07 32 1 0.09 -0.05 0.02 -0.24 -0.03 -0.22 -0.08 -0.02 -0.10 33 1 -0.06 -0.07 -0.11 0.26 0.03 0.18 0.06 0.04 0.11 34 9 -0.33 0.23 0.03 0.06 0.04 -0.04 -0.02 -0.01 0.08 35 1 -0.12 -0.13 -0.02 0.04 -0.01 0.08 -0.04 -0.05 -0.11 36 8 0.30 0.13 0.09 0.03 -0.01 0.01 0.26 -0.05 0.02 37 6 -0.03 0.07 -0.02 -0.10 0.00 -0.02 -0.08 -0.06 -0.05 38 8 -0.18 -0.02 -0.03 -0.13 -0.01 -0.02 -0.06 -0.04 0.00 39 8 0.12 -0.02 0.02 -0.13 0.01 -0.02 -0.18 -0.02 -0.01 40 1 0.08 -0.16 0.03 -0.13 0.05 0.01 -0.17 0.09 0.05 41 1 -0.11 0.13 0.06 -0.01 -0.02 0.09 0.09 -0.04 -0.17 42 1 -0.09 -0.04 0.00 0.00 -0.02 0.04 0.08 0.19 -0.04 19 20 21 A A A Frequencies -- 352.1337 366.6697 377.9911 Red. masses -- 4.9865 3.3650 4.3424 Frc consts -- 0.3643 0.2666 0.3655 IR Inten -- 1.4357 2.9142 2.8385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.14 -0.03 0.11 0.02 0.05 -0.14 0.01 -0.08 2 6 -0.02 -0.06 0.01 0.04 -0.10 0.04 -0.07 0.17 -0.07 3 6 0.01 -0.20 0.07 0.01 0.07 -0.01 -0.04 -0.04 -0.02 4 1 0.10 -0.23 0.10 -0.13 0.10 -0.03 0.14 -0.07 0.01 5 1 0.00 -0.28 0.08 0.05 0.18 0.01 -0.09 -0.18 -0.04 6 1 -0.06 0.01 -0.03 0.09 -0.21 0.10 -0.15 0.34 -0.17 7 1 0.05 0.02 0.06 -0.02 -0.16 -0.04 0.00 0.23 0.07 8 7 0.00 -0.06 -0.17 0.06 0.02 -0.06 -0.07 -0.01 0.09 9 6 -0.01 -0.01 -0.11 0.02 0.00 0.06 -0.08 -0.06 0.19 10 6 -0.04 -0.01 0.15 -0.02 -0.01 0.01 0.03 -0.04 -0.15 11 6 0.02 0.01 0.06 0.03 0.02 -0.05 0.06 -0.07 -0.13 12 6 0.04 0.02 0.00 0.03 0.02 -0.09 0.06 -0.01 -0.09 13 6 0.05 0.08 -0.06 0.01 0.01 0.07 0.02 0.01 0.09 14 6 0.07 0.13 0.00 0.00 0.00 0.11 0.03 0.06 0.12 15 6 -0.02 0.10 0.03 -0.02 -0.02 0.07 -0.01 0.04 0.06 16 6 -0.02 0.06 0.14 0.00 0.00 0.00 0.00 0.02 0.02 17 6 -0.02 -0.02 0.02 0.03 0.03 -0.11 0.00 -0.02 -0.05 18 1 0.02 0.08 0.13 0.01 0.01 -0.01 0.05 0.03 0.01 19 7 -0.04 0.03 -0.10 -0.05 -0.07 -0.05 -0.01 0.01 -0.04 20 6 -0.13 0.02 -0.04 0.01 -0.04 0.01 -0.05 0.00 -0.02 21 1 -0.21 0.04 -0.15 0.04 -0.04 0.05 -0.09 0.02 -0.06 22 1 -0.22 -0.02 0.10 0.02 0.03 -0.01 -0.09 -0.02 0.04 23 6 0.03 -0.02 0.03 0.02 -0.07 0.04 0.01 -0.01 0.02 24 1 0.09 -0.21 0.01 0.00 -0.23 0.10 0.03 -0.11 0.01 25 1 0.14 0.06 0.16 0.15 0.00 0.08 0.07 0.03 0.08 26 7 -0.03 0.02 -0.01 -0.09 -0.01 -0.04 -0.03 0.01 0.00 27 6 -0.01 0.03 -0.02 0.05 0.07 0.04 0.01 0.02 0.00 28 6 0.05 0.00 0.01 -0.14 0.03 -0.01 0.01 0.01 0.00 29 1 0.16 0.06 0.09 -0.30 -0.06 -0.14 0.03 0.02 0.01 30 1 0.05 -0.16 0.04 -0.21 0.26 0.04 0.00 -0.02 0.01 31 1 -0.03 0.06 0.01 0.20 0.23 -0.15 0.02 0.06 -0.02 32 1 0.00 0.00 -0.03 0.21 0.05 0.27 0.03 0.00 0.02 33 1 -0.02 0.01 0.01 -0.11 0.02 -0.06 -0.01 0.01 0.00 34 9 0.19 0.05 0.06 0.03 0.03 -0.06 0.10 0.07 -0.04 35 1 -0.02 0.06 -0.10 0.01 0.00 0.09 -0.04 -0.01 0.10 36 8 0.07 0.03 -0.02 0.11 0.04 0.04 0.01 -0.11 0.06 37 6 -0.05 -0.01 0.05 -0.06 -0.03 0.00 0.04 -0.04 -0.04 38 8 -0.06 -0.02 -0.04 -0.04 -0.03 -0.02 0.07 -0.01 0.03 39 8 -0.07 0.00 -0.02 -0.12 0.00 -0.03 0.01 -0.03 -0.01 40 1 -0.03 0.05 -0.19 -0.10 0.08 -0.03 -0.02 -0.02 0.19 41 1 -0.02 0.02 -0.25 0.02 -0.02 0.16 -0.12 -0.09 0.48 42 1 -0.09 -0.24 -0.01 0.15 -0.01 0.08 -0.22 0.06 -0.13 22 23 24 A A A Frequencies -- 401.2935 414.6015 440.4463 Red. masses -- 3.5748 7.2497 5.7135 Frc consts -- 0.3392 0.7342 0.6530 IR Inten -- 2.3270 6.9652 31.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.01 -0.10 0.00 0.00 -0.05 -0.03 -0.02 2 6 0.02 -0.04 0.02 -0.03 0.04 -0.03 -0.01 0.01 -0.01 3 6 0.01 0.05 -0.01 -0.01 -0.08 0.02 0.00 -0.07 0.02 4 1 -0.07 0.05 0.00 0.09 -0.07 -0.02 0.06 -0.06 0.01 5 1 0.03 0.12 -0.01 -0.03 -0.21 0.05 -0.01 -0.14 0.04 6 1 0.06 -0.09 0.05 -0.07 0.07 -0.05 -0.05 0.05 -0.03 7 1 -0.01 -0.08 -0.01 0.03 0.12 -0.01 0.02 0.05 0.02 8 7 0.02 0.00 -0.07 -0.05 0.01 0.05 0.04 0.02 -0.05 9 6 0.01 0.00 0.08 0.01 0.01 -0.08 0.04 0.06 0.04 10 6 0.00 0.01 0.00 0.01 -0.02 -0.03 0.01 0.04 -0.01 11 6 -0.01 0.05 -0.07 -0.04 0.12 0.05 -0.06 0.13 -0.04 12 6 -0.04 0.00 -0.12 -0.06 0.07 0.07 -0.02 0.05 -0.04 13 6 -0.10 -0.01 0.10 -0.01 0.07 -0.06 0.08 -0.09 0.10 14 6 -0.11 -0.04 0.04 -0.02 0.04 -0.02 0.09 -0.09 -0.10 15 6 -0.05 0.01 0.01 -0.05 0.01 0.01 0.14 -0.07 -0.11 16 6 -0.04 -0.02 0.13 -0.06 0.06 -0.12 0.02 -0.03 0.12 17 6 -0.02 0.01 -0.07 -0.08 0.06 0.03 0.03 0.03 -0.02 18 1 -0.07 -0.03 0.25 -0.07 0.06 -0.17 -0.08 -0.09 0.27 19 7 -0.03 0.09 -0.01 -0.04 0.00 0.12 0.12 -0.09 -0.17 20 6 -0.07 0.09 -0.03 0.11 0.02 0.02 0.02 -0.09 0.04 21 1 -0.12 0.06 -0.12 0.24 -0.06 0.11 -0.06 0.05 0.10 22 1 -0.14 0.03 0.06 0.19 0.11 -0.10 0.03 -0.12 0.03 23 6 0.01 0.08 0.00 0.03 0.03 -0.04 -0.08 -0.06 0.04 24 1 0.04 0.11 -0.05 -0.03 0.16 -0.01 -0.10 -0.02 0.06 25 1 -0.06 0.06 0.06 -0.09 -0.03 -0.09 0.01 -0.05 -0.11 26 7 0.08 -0.01 -0.02 0.08 -0.06 -0.07 -0.13 0.11 0.17 27 6 -0.01 -0.05 -0.05 0.01 -0.05 0.04 -0.04 0.09 -0.05 28 6 0.14 -0.05 0.02 -0.07 -0.04 0.02 0.08 0.07 -0.04 29 1 0.40 0.09 0.17 -0.11 -0.09 -0.09 0.03 0.09 0.14 30 1 0.19 -0.40 0.01 -0.09 0.09 0.03 0.12 -0.02 -0.08 31 1 -0.12 -0.13 0.09 0.03 -0.08 0.02 -0.07 0.09 -0.02 32 1 -0.12 -0.03 -0.20 -0.03 0.03 0.08 0.02 -0.06 -0.14 33 1 0.01 -0.05 -0.02 -0.09 -0.03 -0.16 0.24 0.08 0.34 34 9 -0.02 -0.13 -0.04 0.02 0.00 0.01 -0.10 0.04 0.02 35 1 -0.12 -0.02 0.19 0.02 0.09 -0.12 0.20 -0.06 0.30 36 8 0.09 0.08 0.05 0.15 0.19 0.03 -0.11 0.12 0.01 37 6 0.01 -0.03 0.01 0.05 -0.24 -0.03 0.01 -0.09 0.00 38 8 0.05 -0.01 0.00 0.30 -0.10 0.05 0.10 -0.04 0.01 39 8 -0.02 -0.02 -0.01 -0.24 -0.14 -0.03 -0.11 -0.04 -0.02 40 1 -0.02 0.01 0.00 -0.18 0.14 0.03 -0.08 0.09 0.01 41 1 -0.03 0.00 0.21 0.00 0.03 -0.17 0.01 0.06 0.12 42 1 0.10 -0.01 0.03 -0.15 0.01 -0.03 -0.07 -0.06 -0.02 25 26 27 A A A Frequencies -- 453.2127 474.6528 481.7118 Red. masses -- 2.6503 3.3900 3.4169 Frc consts -- 0.3207 0.4500 0.4671 IR Inten -- 2.8056 3.6802 6.6388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.05 0.09 0.08 2 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.01 -0.01 4 1 0.02 0.00 -0.02 0.04 -0.04 0.01 0.00 0.08 -0.11 5 1 0.00 -0.03 0.00 -0.02 -0.07 0.00 0.03 -0.06 0.06 6 1 -0.01 0.00 0.00 -0.03 0.08 -0.05 0.01 -0.14 0.08 7 1 0.01 0.02 -0.01 0.00 0.02 0.05 0.05 0.07 -0.13 8 7 0.00 0.01 0.03 0.05 0.00 0.02 -0.07 0.04 0.07 9 6 0.02 0.02 -0.03 0.06 0.04 0.01 -0.04 0.00 -0.15 10 6 0.00 0.01 0.01 0.00 0.03 0.00 -0.03 -0.03 0.09 11 6 -0.02 0.02 0.02 -0.04 0.04 0.00 0.02 -0.05 0.01 12 6 -0.01 0.00 0.01 -0.03 -0.02 0.01 0.02 0.01 -0.11 13 6 0.01 -0.03 -0.08 -0.04 -0.02 -0.07 0.01 0.00 -0.02 14 6 -0.01 -0.06 0.13 -0.06 -0.06 0.10 -0.02 -0.03 0.22 15 6 0.02 -0.03 0.11 0.04 0.01 0.07 -0.01 -0.02 0.07 16 6 0.02 0.00 -0.07 0.07 0.00 -0.02 -0.02 -0.01 -0.06 17 6 0.01 0.00 0.02 0.05 0.00 0.03 -0.02 0.01 -0.03 18 1 0.00 0.01 -0.26 0.07 0.01 -0.16 0.01 0.01 -0.20 19 7 0.05 0.00 0.07 0.07 0.12 0.03 -0.01 -0.04 -0.17 20 6 -0.12 -0.05 0.08 -0.05 0.03 -0.16 0.07 0.04 -0.02 21 1 -0.33 -0.04 -0.22 -0.10 0.12 -0.14 0.17 0.09 0.18 22 1 -0.29 -0.26 0.35 -0.03 -0.10 -0.16 0.18 0.18 -0.18 23 6 0.00 0.08 0.07 0.02 -0.15 -0.05 -0.05 -0.02 0.00 24 1 0.00 0.02 0.08 0.14 -0.46 -0.13 -0.07 0.09 0.00 25 1 0.06 0.10 0.03 0.17 -0.02 0.24 -0.09 -0.05 -0.08 26 7 -0.03 0.06 -0.03 -0.05 -0.06 0.02 -0.02 0.02 0.09 27 6 0.08 0.06 -0.14 -0.02 -0.02 0.11 -0.05 0.00 0.01 28 6 0.04 -0.05 -0.09 0.05 0.18 0.02 0.07 0.02 0.03 29 1 0.06 -0.02 0.02 -0.06 0.10 -0.17 0.19 0.09 0.16 30 1 0.10 -0.13 -0.16 0.00 0.38 0.05 0.08 -0.21 0.07 31 1 0.20 0.15 -0.30 -0.11 0.00 0.21 -0.15 -0.06 0.14 32 1 0.20 0.05 0.05 -0.04 -0.12 -0.05 -0.10 -0.06 -0.15 33 1 0.00 -0.07 0.05 0.02 0.06 -0.02 0.11 0.04 0.13 34 9 -0.03 -0.02 -0.03 -0.02 -0.10 -0.04 0.01 0.02 -0.05 35 1 0.06 0.01 -0.24 -0.01 0.01 -0.21 0.02 0.01 -0.14 36 8 -0.02 0.02 0.00 -0.04 0.04 0.00 0.03 -0.05 -0.01 37 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.05 38 8 0.02 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.00 39 8 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 0.01 40 1 0.00 0.00 -0.02 -0.02 0.02 0.01 0.06 -0.05 -0.27 41 1 0.03 0.02 -0.09 0.06 0.04 0.01 0.02 0.00 -0.35 42 1 -0.02 0.02 0.00 -0.05 -0.03 -0.04 -0.02 0.12 0.08 28 29 30 A A A Frequencies -- 493.3147 536.7196 550.0029 Red. masses -- 2.9693 3.6719 4.5893 Frc consts -- 0.4257 0.6232 0.8179 IR Inten -- 7.3709 6.7874 14.0177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 0.09 0.04 -0.10 -0.11 -0.13 0.06 0.06 2 6 0.00 0.01 -0.02 -0.02 0.04 -0.02 -0.03 0.03 -0.04 3 6 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.03 -0.10 0.03 4 1 0.03 0.07 -0.15 0.08 -0.12 0.17 0.09 0.02 -0.20 5 1 0.02 -0.18 0.12 -0.09 0.08 -0.16 -0.01 -0.42 0.21 6 1 -0.03 -0.15 0.08 0.00 0.33 -0.19 -0.15 -0.06 0.01 7 1 0.08 0.13 -0.16 -0.09 -0.09 0.21 0.10 0.20 -0.07 8 7 -0.05 0.07 0.05 0.07 -0.08 0.23 0.15 0.15 -0.09 9 6 -0.02 0.02 -0.12 0.13 0.04 -0.07 0.15 0.10 0.06 10 6 -0.04 -0.02 0.08 0.05 0.02 0.07 0.05 0.02 0.00 11 6 0.02 -0.06 0.00 0.00 0.07 -0.03 0.06 -0.06 0.01 12 6 0.03 0.01 -0.11 0.03 0.00 -0.16 0.08 0.04 0.07 13 6 -0.01 -0.01 0.14 -0.01 -0.02 0.09 -0.04 0.11 -0.03 14 6 0.01 0.00 -0.11 -0.01 0.00 0.04 -0.08 -0.02 0.00 15 6 0.03 0.00 -0.07 -0.02 0.00 -0.05 -0.03 -0.01 0.01 16 6 0.02 -0.01 0.06 0.04 -0.03 -0.03 0.11 -0.06 0.02 17 6 0.02 0.03 -0.07 0.06 -0.04 0.01 0.18 0.07 0.02 18 1 -0.03 -0.05 0.27 0.06 -0.03 0.03 0.11 -0.05 -0.06 19 7 0.04 0.05 0.13 -0.06 -0.02 -0.02 -0.08 -0.05 -0.08 20 6 -0.06 -0.03 -0.02 -0.02 0.02 0.02 -0.01 0.02 0.02 21 1 -0.15 -0.03 -0.15 -0.02 -0.03 -0.02 0.05 -0.02 0.05 22 1 -0.13 -0.17 0.10 -0.06 0.06 0.07 -0.02 0.13 0.01 23 6 0.03 -0.02 0.00 0.01 0.05 0.01 0.00 0.05 0.01 24 1 0.07 -0.16 -0.02 -0.02 0.14 0.02 -0.03 0.16 0.02 25 1 0.10 0.03 0.10 -0.07 0.01 -0.02 -0.08 0.00 -0.04 26 7 0.00 -0.02 -0.04 0.05 -0.02 -0.04 0.04 0.00 -0.02 27 6 0.03 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.01 0.01 28 6 -0.02 0.04 -0.02 -0.06 -0.05 0.02 -0.07 -0.08 0.03 29 1 -0.13 -0.03 -0.13 -0.05 -0.05 -0.02 0.00 -0.05 0.07 30 1 -0.03 0.22 -0.05 -0.08 -0.02 0.05 -0.08 -0.17 0.07 31 1 0.07 0.05 -0.05 -0.02 -0.05 0.04 0.00 -0.04 0.00 32 1 0.06 0.01 0.07 -0.05 0.05 0.03 -0.04 0.06 0.05 33 1 -0.05 -0.01 -0.07 -0.16 -0.02 -0.12 -0.10 -0.02 -0.07 34 9 -0.02 -0.01 0.00 0.00 0.01 -0.02 -0.08 -0.07 -0.02 35 1 -0.02 -0.03 0.38 -0.04 -0.04 0.21 -0.02 0.12 -0.08 36 8 0.02 -0.06 -0.02 -0.07 0.05 0.00 -0.02 -0.10 -0.02 37 6 0.00 -0.01 0.05 0.00 0.01 0.05 0.01 -0.01 0.00 38 8 0.05 0.01 0.00 -0.07 -0.03 -0.01 -0.04 -0.04 -0.01 39 8 0.02 -0.03 0.01 -0.05 0.05 0.01 -0.06 0.04 -0.02 40 1 0.06 -0.05 -0.26 0.04 0.16 -0.38 -0.06 0.17 0.13 41 1 0.05 0.00 -0.29 0.14 0.08 -0.31 0.21 0.04 0.17 42 1 -0.09 0.11 0.09 -0.04 -0.01 -0.17 -0.23 -0.07 0.04 31 32 33 A A A Frequencies -- 561.0523 587.5663 604.3757 Red. masses -- 2.2885 1.3140 2.7979 Frc consts -- 0.4244 0.2673 0.6021 IR Inten -- 11.6333 75.0970 19.3249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.03 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 3 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 4 1 0.03 -0.04 0.04 -0.01 0.00 -0.01 0.03 -0.05 0.04 5 1 -0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.03 -0.04 0.00 6 1 -0.02 0.10 -0.06 -0.01 -0.02 0.01 -0.02 0.08 -0.06 7 1 -0.02 -0.02 0.06 0.01 0.00 -0.01 -0.03 -0.03 0.07 8 7 0.03 -0.01 0.05 0.00 0.01 -0.04 0.04 0.01 0.02 9 6 0.04 -0.01 -0.01 -0.01 0.00 0.02 0.02 -0.04 0.00 10 6 -0.01 -0.02 0.00 0.01 0.01 -0.09 -0.05 -0.05 0.00 11 6 -0.02 -0.03 0.00 0.01 0.00 -0.06 -0.05 -0.05 -0.02 12 6 -0.03 0.01 -0.02 0.00 0.00 0.05 -0.07 0.03 -0.03 13 6 -0.10 0.07 0.02 0.00 0.01 -0.01 -0.09 0.05 0.00 14 6 -0.09 0.05 -0.04 0.00 0.00 -0.01 -0.06 0.01 0.00 15 6 -0.02 0.06 0.01 0.00 0.00 -0.01 0.06 0.05 0.00 16 6 0.02 0.07 -0.01 0.00 0.01 -0.01 -0.01 0.13 0.01 17 6 0.01 0.03 -0.01 -0.01 0.00 0.05 -0.01 0.08 0.03 18 1 0.04 0.06 0.06 0.00 0.01 -0.06 -0.05 0.12 -0.03 19 7 0.01 0.00 0.08 0.00 0.00 0.00 0.08 -0.08 -0.09 20 6 0.07 -0.05 -0.01 0.00 0.00 0.00 0.04 -0.12 0.10 21 1 0.22 -0.05 0.22 0.00 0.00 0.00 -0.12 -0.09 -0.09 22 1 0.23 0.04 -0.24 0.00 -0.01 0.01 -0.09 -0.18 0.29 23 6 -0.01 -0.08 -0.04 0.00 0.00 0.00 0.01 0.01 0.04 24 1 0.02 -0.23 -0.04 0.00 0.01 0.00 -0.11 0.30 0.12 25 1 0.14 -0.01 -0.01 0.00 0.00 -0.01 -0.10 -0.11 -0.25 26 7 -0.08 0.06 0.07 0.00 0.00 0.00 0.02 -0.01 -0.02 27 6 0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.02 0.04 28 6 0.00 -0.06 -0.03 0.00 0.00 0.00 0.04 0.07 0.00 29 1 0.09 0.01 0.13 -0.01 0.00 -0.01 -0.19 -0.05 -0.14 30 1 0.09 -0.24 -0.12 0.00 0.01 0.00 -0.02 0.35 0.03 31 1 0.16 0.12 -0.27 0.00 0.00 0.00 -0.14 -0.05 0.22 32 1 0.16 0.01 0.13 0.00 0.00 0.00 -0.10 -0.02 -0.17 33 1 0.42 0.04 0.29 0.00 0.00 0.00 -0.28 0.01 -0.15 34 9 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.01 35 1 -0.16 0.05 0.05 0.01 0.02 -0.06 -0.08 0.05 0.02 36 8 0.05 -0.01 0.00 0.00 -0.01 0.02 0.09 -0.01 0.01 37 6 -0.01 0.02 0.00 -0.01 0.00 0.07 -0.04 0.03 -0.01 38 8 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.06 0.00 39 8 0.02 0.01 0.01 -0.01 -0.01 0.05 0.05 -0.01 0.00 40 1 0.02 -0.02 -0.06 0.16 0.01 -0.95 0.00 -0.18 0.06 41 1 0.06 -0.02 -0.05 -0.03 -0.02 0.16 0.07 -0.08 -0.02 42 1 -0.04 -0.02 -0.05 0.00 -0.02 0.01 -0.05 -0.04 -0.05 34 35 36 A A A Frequencies -- 618.9271 657.8620 667.2939 Red. masses -- 5.3965 6.4029 3.7824 Frc consts -- 1.2180 1.6327 0.9923 IR Inten -- 68.4834 17.8743 25.2605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.05 0.02 -0.02 -0.03 0.03 -0.05 -0.07 2 6 0.02 0.01 0.01 -0.01 -0.03 0.01 -0.02 -0.03 0.00 3 6 0.01 0.03 -0.02 0.01 -0.02 0.02 0.00 -0.04 0.03 4 1 -0.02 0.07 -0.09 -0.01 -0.05 0.05 0.09 -0.10 0.12 5 1 0.03 -0.01 0.03 0.01 0.01 0.01 -0.06 -0.03 -0.07 6 1 0.00 -0.09 0.07 0.00 -0.02 0.00 0.01 0.17 -0.12 7 1 0.05 0.07 -0.08 -0.01 -0.04 0.03 -0.09 -0.14 0.16 8 7 0.04 0.02 0.00 0.03 0.04 -0.12 0.05 0.02 0.07 9 6 0.04 0.14 0.02 0.00 0.02 -0.01 0.02 -0.03 0.02 10 6 -0.13 0.07 -0.02 -0.09 -0.01 0.08 -0.08 -0.05 -0.05 11 6 -0.15 0.02 -0.01 0.02 0.01 -0.25 -0.04 -0.04 0.10 12 6 -0.07 -0.21 -0.02 0.05 0.06 -0.13 0.02 0.10 0.08 13 6 -0.11 -0.17 -0.02 0.05 0.05 0.04 0.11 0.06 -0.02 14 6 -0.01 0.09 -0.05 0.01 -0.04 0.14 0.06 -0.08 0.04 15 6 0.01 0.09 0.06 0.01 -0.03 -0.25 0.00 -0.07 -0.02 16 6 0.16 -0.03 0.01 0.01 -0.04 -0.06 -0.02 -0.04 0.04 17 6 0.13 -0.14 -0.02 -0.02 0.00 0.42 0.04 0.11 -0.16 18 1 0.32 0.04 -0.04 -0.02 -0.03 -0.28 -0.13 -0.10 0.23 19 7 -0.04 -0.04 -0.05 -0.01 0.03 0.09 -0.03 0.02 0.01 20 6 -0.01 -0.01 0.02 0.00 0.02 -0.01 -0.04 0.08 -0.05 21 1 0.04 -0.03 0.05 0.03 0.01 0.03 0.01 0.07 0.00 22 1 0.00 0.07 -0.01 0.04 0.04 -0.07 -0.01 0.09 -0.09 23 6 0.00 0.02 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 24 1 -0.01 0.06 0.00 0.03 -0.07 -0.03 0.04 -0.09 -0.04 25 1 -0.02 0.00 -0.03 0.03 0.03 0.06 0.01 0.06 0.15 26 7 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 27 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 28 6 -0.06 -0.06 0.01 -0.04 -0.05 0.01 -0.03 -0.03 0.01 29 1 -0.04 -0.06 0.03 -0.03 -0.04 0.01 0.05 0.02 0.06 30 1 -0.06 -0.08 0.02 -0.02 -0.05 -0.02 -0.02 -0.13 0.01 31 1 0.03 0.00 -0.04 0.06 0.02 -0.08 0.03 -0.01 -0.05 32 1 -0.01 0.05 0.09 0.03 0.03 0.11 0.01 0.02 0.06 33 1 -0.05 0.00 -0.03 0.08 0.00 0.04 0.01 -0.01 0.00 34 9 0.13 0.04 0.03 -0.02 0.02 -0.02 -0.05 0.02 -0.01 35 1 -0.34 -0.25 -0.03 0.14 0.09 -0.03 0.31 0.13 0.00 36 8 -0.06 0.07 -0.01 0.00 -0.03 0.07 0.04 -0.01 -0.03 37 6 -0.12 0.00 -0.03 -0.12 0.02 0.10 -0.13 0.04 -0.09 38 8 0.11 0.14 0.03 0.05 0.11 -0.04 0.03 0.16 0.03 39 8 0.03 -0.14 0.00 0.02 -0.10 -0.06 0.02 -0.13 0.03 40 1 -0.04 -0.48 -0.05 -0.12 -0.38 0.43 -0.04 -0.53 -0.19 41 1 0.07 0.12 0.04 0.03 -0.02 0.03 0.11 -0.08 -0.03 42 1 0.02 0.04 0.07 0.03 -0.08 -0.01 -0.05 -0.03 -0.12 37 38 39 A A A Frequencies -- 684.3035 710.2993 743.6253 Red. masses -- 5.0702 4.8120 6.4883 Frc consts -- 1.3989 1.4304 2.1139 IR Inten -- 1.8641 4.9748 15.9115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.04 -0.04 -0.06 0.01 -0.01 -0.02 2 6 -0.01 -0.01 0.00 0.01 -0.05 0.05 -0.01 -0.02 0.01 3 6 0.00 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 0.01 4 1 0.02 -0.02 0.02 0.06 -0.10 0.20 0.10 -0.04 0.07 5 1 -0.02 -0.01 -0.02 -0.02 0.19 -0.19 -0.05 -0.01 -0.09 6 1 0.00 0.04 -0.03 0.15 0.00 0.02 0.08 0.06 -0.03 7 1 -0.02 -0.04 0.05 -0.11 -0.19 0.02 -0.08 -0.12 0.04 8 7 0.01 0.01 0.01 -0.11 -0.03 0.01 -0.02 0.00 0.11 9 6 0.00 -0.02 -0.01 -0.12 0.09 -0.01 0.02 0.06 -0.12 10 6 -0.02 -0.03 0.02 0.00 0.11 0.00 0.01 0.04 -0.05 11 6 0.02 0.00 -0.07 0.11 0.03 0.02 0.05 0.01 -0.22 12 6 0.02 0.06 -0.08 0.15 0.04 0.03 -0.03 -0.03 0.25 13 6 0.05 -0.02 0.11 -0.08 0.28 0.03 0.02 -0.04 -0.03 14 6 0.07 -0.01 -0.32 -0.11 0.09 -0.04 0.01 -0.01 -0.02 15 6 -0.03 -0.05 0.41 -0.08 -0.04 0.04 0.02 0.03 0.02 16 6 -0.02 0.02 -0.11 0.08 -0.23 -0.01 -0.02 0.07 0.02 17 6 -0.02 0.03 0.12 0.06 -0.09 -0.03 0.01 0.03 -0.20 18 1 0.01 0.08 -0.63 0.15 -0.20 -0.06 -0.04 0.04 0.31 19 7 -0.02 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.02 20 6 -0.01 0.07 -0.05 0.03 -0.10 0.06 -0.01 0.01 -0.01 21 1 -0.02 0.09 -0.04 -0.04 -0.08 -0.02 0.01 0.01 0.01 22 1 0.00 0.05 -0.06 -0.03 -0.14 0.14 0.00 0.02 -0.02 23 6 -0.01 0.01 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 24 1 0.02 -0.04 -0.02 -0.04 0.09 0.04 0.00 -0.01 0.00 25 1 -0.02 0.04 0.11 -0.01 -0.09 -0.18 0.00 0.01 0.02 26 7 0.00 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 27 6 0.00 -0.01 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 28 6 0.00 0.02 0.00 0.08 0.08 -0.02 -0.01 -0.01 0.00 29 1 0.11 0.08 0.06 0.01 0.05 -0.05 0.00 0.00 0.01 30 1 0.01 -0.12 0.03 0.06 0.14 0.00 -0.01 -0.02 0.00 31 1 0.00 -0.02 0.00 -0.06 0.00 0.09 0.01 0.00 -0.01 32 1 0.00 -0.02 -0.01 0.00 -0.07 -0.18 0.00 0.01 0.02 33 1 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.02 34 9 -0.05 -0.02 0.02 -0.01 0.01 0.00 -0.01 -0.03 0.01 35 1 0.16 0.01 0.30 -0.21 0.24 0.02 0.06 0.00 -0.29 36 8 0.01 -0.01 0.02 -0.06 -0.03 -0.01 -0.01 -0.04 0.05 37 6 -0.04 0.01 0.04 -0.03 -0.01 0.01 -0.08 -0.02 0.47 38 8 0.00 0.04 -0.01 0.05 0.03 0.01 0.03 0.01 -0.14 39 8 0.01 -0.03 -0.02 -0.04 -0.09 -0.01 0.01 -0.01 -0.13 40 1 -0.03 -0.12 0.09 -0.06 -0.13 0.01 -0.09 -0.01 0.47 41 1 0.03 -0.04 -0.01 -0.21 0.16 -0.03 -0.05 0.04 0.16 42 1 -0.02 -0.03 -0.03 0.13 0.06 -0.03 -0.02 0.06 -0.05 40 41 42 A A A Frequencies -- 759.2622 787.7814 793.9969 Red. masses -- 4.0319 2.1922 1.5891 Frc consts -- 1.3694 0.8016 0.5903 IR Inten -- 9.0060 24.3198 43.8104 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.07 0.00 0.03 -0.02 0.01 -0.03 0.00 2 6 -0.02 -0.06 0.05 -0.03 -0.03 0.02 0.02 0.00 -0.02 3 6 0.05 -0.01 0.04 0.02 0.01 0.04 0.00 -0.01 -0.03 4 1 0.26 -0.16 0.25 0.43 -0.02 0.04 -0.36 0.04 -0.07 5 1 -0.13 0.05 -0.27 -0.22 -0.24 -0.21 0.20 0.16 0.21 6 1 0.30 0.00 0.02 0.32 0.07 -0.03 -0.34 0.00 -0.02 7 1 -0.23 -0.31 -0.05 -0.25 -0.30 -0.07 0.23 0.24 0.17 8 7 -0.07 0.03 -0.03 0.05 0.06 -0.01 0.02 -0.02 0.02 9 6 -0.06 0.20 0.03 0.09 0.08 0.02 0.04 0.06 0.01 10 6 0.01 0.16 0.02 -0.02 0.02 0.00 0.02 0.04 0.00 11 6 0.11 -0.06 0.05 -0.05 -0.05 -0.01 0.05 -0.01 0.02 12 6 0.05 -0.03 -0.04 -0.07 -0.02 -0.01 0.02 -0.01 0.00 13 6 0.05 -0.09 0.00 -0.03 -0.05 -0.01 0.01 -0.02 0.00 14 6 0.02 -0.03 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 0.06 0.11 0.00 -0.06 -0.08 0.00 -0.03 0.00 0.00 16 6 -0.02 0.23 0.01 -0.10 -0.08 -0.02 -0.06 0.03 0.00 17 6 -0.03 0.01 0.03 -0.04 0.03 0.00 -0.03 -0.01 -0.01 18 1 0.02 0.24 0.08 -0.21 -0.11 -0.05 -0.07 0.03 0.00 19 7 0.01 -0.01 -0.02 -0.02 0.01 0.03 -0.02 0.00 0.00 20 6 0.00 0.02 -0.01 0.03 0.00 0.01 0.03 0.02 0.02 21 1 0.03 0.02 0.03 -0.02 -0.04 -0.10 -0.03 -0.05 -0.14 22 1 0.02 0.06 -0.05 -0.03 -0.03 0.10 -0.06 0.00 0.14 23 6 0.00 0.01 0.00 0.02 0.02 -0.01 0.04 0.05 -0.02 24 1 0.01 -0.01 -0.01 -0.04 0.03 0.06 -0.05 0.07 0.08 25 1 0.00 0.02 0.03 0.01 0.01 -0.05 0.03 0.03 -0.08 26 7 0.01 0.01 0.00 -0.05 -0.01 -0.03 -0.09 0.00 -0.05 27 6 -0.02 0.00 0.02 0.03 -0.03 -0.01 0.02 -0.06 0.02 28 6 -0.04 -0.05 0.01 0.05 0.05 0.01 0.03 0.00 0.03 29 1 -0.04 -0.05 0.00 0.02 0.03 -0.06 -0.03 -0.05 -0.13 30 1 -0.03 -0.04 -0.01 0.00 0.09 0.06 -0.03 0.13 0.09 31 1 0.03 0.00 -0.03 -0.06 0.01 0.08 -0.06 0.03 0.11 32 1 -0.01 0.05 0.11 0.01 -0.09 -0.13 0.00 -0.09 -0.06 33 1 -0.04 0.02 -0.02 0.30 -0.03 0.14 0.48 -0.02 0.21 34 9 -0.06 -0.10 -0.02 0.06 0.08 0.02 -0.01 0.00 0.00 35 1 0.06 -0.09 0.04 -0.08 -0.07 -0.02 -0.01 -0.03 0.01 36 8 -0.02 -0.13 -0.03 0.03 -0.04 0.00 -0.01 -0.04 -0.01 37 6 0.03 -0.02 -0.08 0.01 -0.01 0.00 -0.02 0.01 0.00 38 8 0.04 -0.02 0.03 0.00 -0.02 0.00 0.00 0.02 0.00 39 8 -0.05 -0.06 0.01 0.01 0.03 0.00 -0.02 -0.04 -0.01 40 1 -0.01 0.04 -0.07 0.02 0.07 0.00 -0.03 -0.07 0.00 41 1 -0.16 0.29 -0.04 0.12 0.07 0.02 0.01 0.08 0.02 42 1 0.10 0.10 -0.06 -0.11 0.05 -0.07 0.02 -0.07 0.01 43 44 45 A A A Frequencies -- 798.3502 813.3611 835.2311 Red. masses -- 2.2919 7.0121 1.5231 Frc consts -- 0.8606 2.7332 0.6260 IR Inten -- 77.1699 29.0917 24.3868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 3 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.03 0.01 4 1 0.23 -0.04 0.06 0.05 0.02 -0.03 -0.06 -0.11 0.16 5 1 -0.14 -0.09 -0.16 -0.03 -0.04 -0.02 0.04 0.09 0.01 6 1 0.26 -0.02 0.03 0.03 0.03 -0.02 0.01 -0.09 0.05 7 1 -0.16 -0.14 -0.17 -0.02 -0.04 0.02 -0.02 0.05 -0.13 8 7 -0.04 -0.01 -0.01 0.01 0.00 -0.03 -0.01 0.01 -0.02 9 6 -0.08 -0.10 -0.02 0.00 -0.01 0.02 -0.01 0.00 0.01 10 6 -0.01 -0.05 -0.01 0.06 0.03 -0.32 -0.01 0.00 -0.02 11 6 -0.03 0.04 0.00 -0.06 -0.05 0.46 -0.03 -0.01 0.03 12 6 0.02 0.01 0.01 0.02 0.02 -0.24 -0.01 0.01 -0.02 13 6 0.01 0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 14 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 15 6 0.06 0.04 -0.01 0.00 0.00 -0.03 0.02 -0.01 0.06 16 6 0.10 0.00 0.05 0.00 -0.01 0.03 0.04 0.00 -0.15 17 6 0.06 -0.01 -0.01 -0.02 0.00 0.10 0.02 0.00 0.07 18 1 0.19 0.06 -0.21 0.03 0.04 -0.32 -0.08 -0.15 0.87 19 7 0.01 -0.01 -0.04 0.00 0.01 0.01 0.00 -0.02 -0.02 20 6 0.02 0.06 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.02 21 1 -0.06 0.00 -0.20 0.00 0.01 0.02 0.02 -0.02 -0.02 22 1 -0.08 0.03 0.13 0.02 0.00 -0.02 -0.02 0.00 -0.01 23 6 0.04 0.09 -0.02 0.00 -0.01 0.00 -0.01 0.04 0.01 24 1 -0.04 0.07 0.08 0.01 -0.01 -0.02 0.01 -0.03 0.01 25 1 0.03 0.09 -0.01 -0.01 -0.02 -0.01 0.03 0.07 0.08 26 7 -0.11 0.01 -0.05 0.01 0.00 0.01 -0.02 0.01 0.00 27 6 -0.01 -0.09 0.07 -0.01 0.01 0.00 0.01 -0.02 0.01 28 6 -0.02 -0.09 0.04 0.00 0.00 -0.01 0.01 -0.02 0.01 29 1 -0.10 -0.16 -0.16 0.01 0.01 0.02 -0.04 -0.05 -0.05 30 1 -0.07 0.09 0.08 0.01 -0.02 -0.02 -0.01 0.05 0.03 31 1 -0.03 0.04 0.07 0.01 0.00 -0.02 -0.02 0.00 0.05 32 1 -0.01 -0.04 0.14 0.00 0.01 0.02 -0.01 -0.01 -0.02 33 1 0.52 0.00 0.23 -0.06 0.01 -0.03 0.03 -0.02 0.03 34 9 -0.03 -0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 35 1 0.05 0.05 0.03 -0.04 -0.05 0.45 0.01 0.03 -0.08 36 8 -0.01 0.06 0.01 0.02 0.02 -0.12 0.01 0.01 -0.01 37 6 0.01 0.00 0.01 -0.06 -0.01 0.33 0.01 -0.01 0.02 38 8 0.00 -0.01 0.00 0.02 0.01 -0.09 0.00 -0.01 0.00 39 8 0.02 0.02 0.00 0.01 -0.01 -0.07 0.01 0.02 0.00 40 1 0.02 0.03 0.01 -0.03 -0.01 0.15 0.01 0.04 0.01 41 1 -0.06 -0.12 -0.02 -0.05 -0.04 0.32 0.00 -0.01 0.01 42 1 0.01 0.05 0.02 -0.05 -0.03 -0.02 0.19 0.07 0.06 46 47 48 A A A Frequencies -- 840.2234 848.9297 859.4425 Red. masses -- 2.8282 1.3903 1.5472 Frc consts -- 1.1764 0.5903 0.6733 IR Inten -- 14.8495 4.3985 0.6807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.11 -0.04 0.00 -0.02 -0.01 0.00 0.00 2 6 0.03 0.10 -0.02 0.05 -0.08 0.05 0.01 0.00 0.00 3 6 -0.09 0.03 -0.03 0.04 0.10 -0.01 0.00 0.01 0.00 4 1 0.29 0.08 -0.16 0.16 0.29 -0.35 0.02 0.02 -0.03 5 1 -0.26 -0.26 -0.17 -0.01 -0.23 0.07 -0.01 -0.03 0.00 6 1 0.37 -0.02 0.05 -0.15 0.17 -0.09 0.01 0.00 0.00 7 1 -0.09 0.01 -0.38 0.03 -0.19 0.44 0.00 -0.01 0.00 8 7 0.06 -0.08 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.00 9 6 0.06 -0.08 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 10 6 0.10 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 0.00 11 6 0.11 0.07 0.02 0.02 0.02 0.01 0.01 0.00 0.00 12 6 0.07 -0.02 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 13 6 0.04 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 0.04 0.01 0.01 0.01 0.02 0.00 0.00 0.01 16 6 -0.05 0.07 -0.04 0.02 0.01 -0.04 0.00 0.00 -0.03 17 6 -0.04 -0.06 0.01 0.00 -0.02 0.03 0.00 0.00 0.01 18 1 0.00 0.05 0.29 -0.01 -0.03 0.28 -0.05 -0.03 0.18 19 7 -0.05 0.01 0.01 0.00 -0.01 -0.01 0.02 0.06 -0.02 20 6 -0.02 -0.04 0.06 -0.01 0.00 0.00 0.10 0.02 -0.02 21 1 0.04 -0.05 0.13 0.01 -0.01 0.01 -0.15 0.03 -0.35 22 1 0.01 0.04 0.02 0.00 0.01 -0.02 -0.14 -0.10 0.31 23 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.07 -0.06 -0.01 24 1 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.09 0.24 0.11 25 1 0.01 -0.06 -0.10 0.02 0.03 0.02 -0.14 -0.20 -0.21 26 7 0.01 0.00 -0.03 0.00 0.01 0.00 -0.01 -0.06 0.03 27 6 0.03 0.02 -0.04 0.01 0.00 0.00 -0.09 -0.01 0.04 28 6 0.03 0.05 0.01 0.01 -0.01 0.00 -0.08 0.05 -0.02 29 1 0.02 0.05 -0.01 -0.02 -0.03 -0.03 0.19 0.21 0.20 30 1 -0.01 0.07 0.06 -0.01 0.03 0.01 0.05 -0.31 -0.12 31 1 -0.05 -0.01 0.06 -0.01 0.00 0.03 0.15 0.04 -0.24 32 1 -0.02 -0.02 -0.18 -0.01 0.00 -0.01 0.10 -0.03 0.34 33 1 0.12 -0.02 0.02 0.00 0.00 0.01 0.01 0.06 -0.03 34 9 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 35 1 -0.01 -0.04 -0.04 -0.01 0.00 -0.04 0.00 0.00 -0.04 36 8 -0.05 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 37 6 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 -0.04 -0.08 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 -0.08 -0.23 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 41 1 0.05 -0.07 0.02 -0.04 -0.02 0.02 0.00 0.00 0.00 42 1 0.00 -0.07 0.14 -0.48 -0.15 -0.21 -0.02 -0.01 0.00 49 50 51 A A A Frequencies -- 874.9897 912.3588 917.5526 Red. masses -- 2.7093 2.5092 3.4629 Frc consts -- 1.2221 1.2306 1.7177 IR Inten -- 16.8676 1.9811 8.1665 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.06 0.00 -0.01 0.01 0.04 0.18 -0.11 2 6 -0.04 -0.04 0.00 0.01 0.01 0.00 -0.17 -0.07 -0.06 3 6 0.05 -0.02 0.03 -0.01 0.00 0.00 0.11 -0.04 0.13 4 1 -0.05 -0.06 0.12 0.00 0.00 -0.01 0.05 -0.09 0.23 5 1 0.10 0.06 0.08 -0.02 0.00 -0.01 0.21 -0.08 0.31 6 1 -0.13 -0.03 -0.01 0.02 0.01 0.00 -0.31 -0.16 -0.01 7 1 -0.03 -0.05 0.11 0.01 0.01 -0.01 -0.17 -0.09 0.08 8 7 -0.02 0.05 0.00 0.01 0.00 0.00 0.02 0.09 0.00 9 6 -0.05 -0.02 -0.01 0.02 0.02 0.00 -0.01 -0.11 0.00 10 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.07 -0.06 0.00 11 6 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.10 0.07 0.02 12 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.05 -0.05 0.00 13 6 0.05 -0.04 0.00 0.00 0.00 0.01 0.01 -0.09 -0.01 14 6 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.03 0.00 15 6 -0.01 0.03 0.01 -0.02 -0.01 0.02 -0.07 0.03 -0.01 16 6 0.05 0.01 0.00 -0.03 -0.03 -0.02 -0.02 0.00 0.00 17 6 0.05 0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 18 1 0.11 0.02 0.07 -0.07 -0.05 0.02 0.04 0.03 -0.05 19 7 -0.07 0.03 -0.01 0.03 0.07 -0.03 -0.05 0.02 0.02 20 6 -0.08 0.01 0.16 -0.07 0.03 0.13 0.03 -0.07 -0.02 21 1 -0.08 0.14 0.31 -0.10 0.24 0.32 0.10 -0.18 -0.05 22 1 -0.07 0.14 0.13 -0.01 0.08 0.05 0.03 -0.01 -0.03 23 6 0.00 -0.15 -0.05 0.02 -0.10 -0.09 0.04 0.04 0.00 24 1 -0.05 0.04 -0.03 0.05 -0.02 -0.15 0.02 0.05 0.01 25 1 -0.10 -0.24 -0.23 0.13 -0.10 -0.32 0.09 0.04 -0.10 26 7 0.08 -0.05 -0.10 0.00 0.11 -0.03 -0.05 0.03 0.04 27 6 0.02 0.05 -0.09 -0.03 -0.03 0.16 0.02 -0.04 0.04 28 6 -0.05 0.09 0.07 0.08 -0.13 -0.13 0.05 0.01 -0.06 29 1 -0.02 0.12 0.16 0.13 -0.16 -0.42 0.13 0.03 -0.14 30 1 -0.07 0.00 0.13 0.07 0.00 -0.14 0.04 -0.02 -0.04 31 1 -0.05 0.02 0.00 0.00 0.08 0.10 0.01 -0.02 0.03 32 1 -0.06 0.09 -0.18 -0.05 0.14 0.34 0.06 -0.13 -0.01 33 1 0.56 -0.03 0.08 -0.04 0.31 -0.15 -0.27 0.05 -0.05 34 9 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 35 1 0.12 -0.02 0.01 0.03 0.01 -0.06 -0.16 -0.15 -0.04 36 8 0.00 0.02 0.00 0.01 -0.01 0.00 -0.04 0.05 0.00 37 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 38 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 39 8 0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 40 1 0.03 0.06 0.01 0.00 0.00 0.00 -0.03 -0.09 -0.01 41 1 0.01 -0.06 -0.02 0.02 0.02 0.00 0.12 -0.20 -0.03 42 1 0.02 0.08 -0.06 0.00 -0.01 0.01 0.06 0.25 -0.12 52 53 54 A A A Frequencies -- 934.7577 955.0866 959.7086 Red. masses -- 1.3462 2.9322 1.4396 Frc consts -- 0.6930 1.5759 0.7812 IR Inten -- 15.2187 11.6855 3.6321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.06 -0.02 0.04 0.00 0.02 2 6 0.00 0.00 0.00 -0.06 -0.01 -0.03 -0.01 0.01 -0.03 3 6 0.00 0.00 0.00 0.02 0.00 0.04 -0.02 -0.01 0.00 4 1 0.00 0.00 0.00 0.05 0.01 0.02 0.00 -0.03 0.02 5 1 0.00 0.00 0.00 0.05 -0.08 0.12 0.00 -0.04 0.05 6 1 0.00 -0.01 0.01 -0.08 -0.05 -0.01 0.01 0.06 -0.06 7 1 0.00 0.00 0.00 -0.06 -0.01 -0.02 -0.03 -0.04 0.03 8 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 9 6 0.00 0.00 -0.01 0.02 -0.04 -0.02 0.01 0.02 -0.16 10 6 0.00 0.00 0.02 0.11 0.01 0.03 -0.02 0.00 0.06 11 6 0.00 0.00 -0.04 0.09 0.03 0.01 -0.01 -0.01 0.02 12 6 -0.01 -0.01 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.01 13 6 0.02 0.02 -0.15 -0.11 0.02 -0.01 0.01 0.00 0.01 14 6 -0.01 0.00 0.04 -0.05 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.02 0.10 -0.07 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.01 -0.05 0.01 -0.01 0.00 0.00 0.01 18 1 -0.01 -0.02 0.10 -0.22 -0.08 -0.06 0.02 0.00 0.01 19 7 0.00 0.00 0.00 0.15 -0.04 -0.03 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.11 -0.01 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 -0.19 0.32 -0.04 0.01 -0.02 0.00 22 1 0.00 0.00 0.01 -0.02 -0.10 0.05 0.00 0.01 0.00 23 6 0.00 0.00 0.00 -0.08 -0.05 0.02 0.01 0.00 0.00 24 1 0.00 0.00 0.00 -0.05 -0.11 0.01 0.00 0.01 0.00 25 1 0.01 0.00 -0.01 -0.16 -0.02 0.27 0.01 0.00 -0.02 26 7 0.00 0.00 0.00 0.09 -0.03 -0.04 -0.01 0.00 0.00 27 6 0.00 0.00 0.01 -0.05 0.07 -0.02 0.00 -0.01 0.00 28 6 0.00 0.00 -0.01 -0.04 -0.09 0.06 0.00 0.01 0.00 29 1 0.01 0.00 -0.01 -0.24 -0.17 0.10 0.02 0.01 -0.01 30 1 0.01 -0.01 -0.01 0.01 0.09 -0.03 0.00 -0.01 0.00 31 1 0.00 0.00 0.00 -0.03 0.09 -0.03 0.00 -0.01 0.00 32 1 0.00 0.00 0.01 -0.12 0.29 0.13 0.01 -0.02 -0.01 33 1 -0.01 0.01 -0.01 0.31 -0.03 0.05 -0.02 0.00 0.00 34 9 0.00 0.00 -0.01 0.04 0.03 0.01 0.00 0.00 0.00 35 1 -0.10 -0.11 0.97 -0.32 -0.06 -0.02 0.02 0.01 -0.04 36 8 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 37 6 0.00 0.00 -0.01 0.01 0.05 0.00 0.01 0.00 -0.04 38 8 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 -0.01 0.01 39 8 0.00 0.00 0.00 -0.04 -0.07 -0.01 0.00 0.01 0.01 40 1 0.00 0.00 0.00 -0.04 -0.06 -0.01 0.01 0.00 -0.01 41 1 0.00 0.00 0.04 -0.04 -0.03 0.13 -0.18 -0.08 0.95 42 1 0.00 0.00 0.00 0.01 0.06 -0.03 0.02 0.02 0.00 55 56 57 A A A Frequencies -- 983.3725 1032.2600 1048.2199 Red. masses -- 3.2771 3.1048 2.3687 Frc consts -- 1.8671 1.9492 1.5334 IR Inten -- 3.2387 104.2367 19.5969 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.02 0.14 0.04 0.04 -0.01 -0.07 -0.05 0.01 2 6 0.02 0.02 -0.17 -0.06 0.01 -0.04 0.09 -0.03 0.07 3 6 -0.17 -0.11 0.07 0.02 0.03 0.05 -0.03 -0.06 -0.07 4 1 -0.03 0.03 -0.18 0.11 0.10 -0.09 -0.20 -0.18 0.15 5 1 -0.19 -0.29 0.12 0.05 -0.17 0.18 -0.08 0.28 -0.29 6 1 0.01 0.47 -0.43 -0.10 -0.11 0.02 0.18 0.24 -0.08 7 1 -0.02 -0.12 0.29 -0.08 -0.01 -0.07 0.14 0.01 0.14 8 7 -0.01 0.06 -0.02 0.02 -0.07 0.00 0.00 0.14 0.00 9 6 -0.12 0.01 0.03 0.05 0.06 0.02 -0.04 -0.05 -0.02 10 6 -0.04 0.05 -0.02 -0.10 -0.01 -0.02 0.01 -0.03 0.00 11 6 0.03 0.01 0.00 -0.06 -0.01 -0.01 0.05 0.03 0.01 12 6 0.01 -0.02 0.00 0.09 -0.03 0.01 0.02 0.00 0.00 13 6 -0.01 -0.03 -0.01 0.08 0.06 0.02 0.00 -0.10 -0.01 14 6 -0.01 0.00 0.00 0.04 0.04 0.01 -0.01 0.02 0.00 15 6 0.00 0.00 0.00 -0.09 0.05 0.00 -0.05 0.01 0.00 16 6 0.02 -0.02 -0.01 -0.06 0.01 0.00 0.01 -0.02 0.00 17 6 0.00 0.02 0.00 -0.03 -0.11 -0.02 0.05 0.08 0.01 18 1 0.04 -0.02 0.07 0.11 0.07 0.02 -0.06 -0.04 -0.01 19 7 0.00 0.00 0.00 0.00 0.01 0.02 -0.04 0.02 0.02 20 6 0.00 0.00 0.00 0.08 0.01 -0.08 0.04 -0.03 -0.06 21 1 0.00 -0.01 0.00 -0.01 -0.06 -0.28 0.06 -0.15 -0.17 22 1 -0.01 0.00 0.00 -0.03 -0.11 0.08 -0.02 -0.01 0.01 23 6 0.00 0.00 0.00 -0.06 -0.07 0.09 -0.03 -0.05 0.08 24 1 0.00 0.00 0.00 -0.17 0.04 0.22 -0.13 0.06 0.18 25 1 0.00 0.00 0.00 -0.25 -0.14 0.18 -0.20 -0.11 0.12 26 7 0.00 0.00 0.00 0.05 -0.01 0.00 0.03 -0.01 -0.01 27 6 0.00 0.00 0.00 -0.01 0.13 0.01 -0.01 0.09 0.02 28 6 0.00 0.00 0.00 0.05 -0.09 -0.04 0.05 -0.05 -0.06 29 1 0.00 0.00 0.00 -0.02 -0.16 -0.23 0.06 -0.07 -0.22 30 1 0.00 0.00 0.00 0.02 0.11 -0.04 0.01 0.04 -0.03 31 1 0.00 0.00 0.00 -0.14 0.18 0.16 -0.10 0.15 0.13 32 1 0.00 -0.01 0.00 -0.16 0.31 -0.02 -0.12 0.23 0.01 33 1 0.00 0.00 0.00 0.18 0.00 0.05 0.16 0.00 0.04 34 9 0.01 0.00 0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 35 1 -0.08 -0.06 0.01 0.13 0.08 0.03 -0.18 -0.16 -0.03 36 8 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 37 6 0.01 -0.01 0.01 -0.07 -0.08 -0.01 0.02 0.02 0.00 38 8 0.02 -0.02 0.00 0.03 -0.03 0.00 -0.01 0.01 0.00 39 8 0.01 0.00 0.00 0.05 0.09 0.01 -0.01 -0.02 0.00 40 1 0.02 0.06 0.01 0.01 -0.07 0.00 0.00 0.03 0.00 41 1 -0.05 0.03 -0.31 0.10 0.03 0.00 0.06 -0.14 0.04 42 1 0.00 -0.03 0.01 0.03 -0.03 0.00 -0.05 0.11 -0.01 58 59 60 A A A Frequencies -- 1072.6390 1077.8012 1082.1523 Red. masses -- 1.9726 1.3976 2.2494 Frc consts -- 1.3372 0.9565 1.5520 IR Inten -- 138.4025 14.6341 36.4698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.03 -0.01 0.02 0.01 -0.01 2 6 0.00 -0.04 0.03 -0.09 -0.10 0.04 -0.04 -0.01 -0.01 3 6 0.00 -0.02 0.00 0.05 -0.02 0.06 0.02 0.01 0.04 4 1 -0.08 0.00 -0.03 -0.13 0.22 -0.30 0.00 0.12 -0.15 5 1 -0.04 0.10 -0.13 -0.10 0.13 -0.23 -0.02 -0.02 -0.02 6 1 0.13 0.19 -0.10 0.28 0.42 -0.25 0.02 0.04 -0.04 7 1 0.12 0.13 -0.03 0.29 0.44 -0.25 0.04 0.11 -0.09 8 7 0.01 0.04 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.00 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.07 0.03 0.01 11 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.05 -0.03 -0.01 12 6 0.06 -0.02 0.01 0.01 -0.01 0.00 -0.09 0.03 -0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.01 16 6 -0.03 0.01 0.00 -0.01 0.00 0.00 0.06 -0.03 0.00 17 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 18 1 -0.08 -0.01 0.01 0.00 0.00 0.02 0.13 -0.01 0.02 19 7 0.04 0.01 0.01 0.00 -0.01 -0.01 -0.04 0.02 0.04 20 6 0.05 0.11 0.00 -0.02 -0.03 0.01 -0.04 0.04 -0.09 21 1 -0.18 0.29 -0.14 0.03 -0.05 0.07 0.06 -0.02 -0.03 22 1 -0.08 -0.03 0.19 0.03 -0.02 -0.05 -0.10 0.26 -0.05 23 6 0.02 -0.07 -0.06 -0.01 0.03 0.00 0.10 -0.08 0.06 24 1 0.00 -0.04 -0.05 0.02 -0.02 -0.02 0.00 0.37 0.05 25 1 0.17 -0.06 -0.28 -0.01 0.05 0.09 -0.18 -0.29 -0.28 26 7 -0.05 0.04 0.07 0.02 -0.01 -0.02 -0.04 0.02 0.04 27 6 0.08 0.00 -0.07 -0.03 -0.02 0.02 -0.01 0.04 -0.07 28 6 -0.05 -0.09 0.07 0.01 0.04 -0.01 0.06 -0.07 0.04 29 1 -0.17 -0.14 0.11 0.03 0.05 0.01 -0.15 -0.19 -0.13 30 1 -0.13 0.03 0.15 0.05 -0.01 -0.05 -0.02 0.21 0.08 31 1 -0.03 -0.14 0.06 0.03 0.02 -0.05 -0.06 0.21 -0.03 32 1 0.06 -0.19 -0.36 0.00 0.03 0.13 0.08 -0.09 -0.08 33 1 -0.35 0.06 -0.06 0.09 -0.02 0.01 -0.16 -0.04 0.02 34 9 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 35 1 -0.19 -0.07 -0.02 0.00 0.01 0.00 0.31 0.10 0.05 36 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 37 6 -0.04 -0.04 -0.01 -0.01 -0.01 0.00 0.07 0.07 0.01 38 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 39 8 0.02 0.04 0.00 0.00 0.01 0.00 -0.04 -0.08 -0.01 40 1 -0.01 -0.07 0.00 0.00 -0.02 0.00 0.01 0.14 0.01 41 1 0.09 -0.07 0.03 0.00 0.00 0.04 -0.15 0.10 -0.02 42 1 0.00 0.06 0.00 0.05 0.05 0.01 0.02 -0.02 0.00 61 62 63 A A A Frequencies -- 1087.0713 1100.2098 1132.6961 Red. masses -- 1.9919 1.3440 2.1291 Frc consts -- 1.3868 0.9585 1.6094 IR Inten -- 22.8641 4.7532 33.9018 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.06 -0.03 -0.02 2 6 -0.03 0.00 -0.01 -0.03 -0.08 0.05 -0.05 0.01 0.02 3 6 0.02 0.00 0.03 -0.04 0.09 -0.11 0.01 0.03 0.00 4 1 -0.01 0.09 -0.12 0.20 -0.23 0.39 0.11 0.01 0.02 5 1 -0.02 0.00 -0.03 0.23 -0.35 0.53 0.00 -0.04 0.02 6 1 0.00 0.01 -0.01 0.18 0.32 -0.18 -0.01 -0.18 0.13 7 1 0.01 0.06 -0.06 0.15 0.17 -0.08 0.08 0.25 -0.28 8 7 -0.01 -0.03 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 10 6 0.05 0.02 0.01 0.01 0.01 0.00 -0.03 0.02 0.00 11 6 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.07 0.02 0.01 12 6 -0.07 0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.01 15 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.07 -0.06 0.00 16 6 0.05 -0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.01 17 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.06 0.01 18 1 0.11 0.01 0.02 0.02 0.00 -0.01 -0.17 -0.02 -0.03 19 7 -0.03 0.04 0.00 0.00 0.00 0.00 -0.01 -0.03 0.05 20 6 0.09 -0.02 0.03 0.00 0.00 0.00 -0.07 0.01 -0.05 21 1 -0.07 -0.03 -0.20 0.00 0.00 -0.01 0.06 -0.03 0.08 22 1 -0.01 -0.18 0.18 0.00 0.00 0.00 -0.04 0.22 -0.13 23 6 -0.09 -0.01 -0.03 0.00 0.00 0.00 0.06 -0.02 0.05 24 1 -0.14 -0.28 0.12 -0.01 0.00 0.01 -0.02 0.23 0.09 25 1 0.14 0.11 0.08 0.00 0.00 0.00 -0.12 -0.14 -0.09 26 7 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 27 6 0.12 0.05 0.06 0.01 0.00 0.00 0.07 0.04 0.06 28 6 -0.09 -0.03 -0.08 0.00 0.00 0.00 -0.04 0.01 -0.10 29 1 0.19 0.10 0.02 0.01 0.00 0.00 0.07 0.09 0.09 30 1 -0.16 -0.31 0.07 -0.01 -0.01 0.00 -0.06 -0.23 -0.02 31 1 -0.09 -0.26 0.32 -0.01 -0.01 0.02 -0.07 -0.07 0.22 32 1 -0.18 0.15 -0.32 -0.01 0.01 -0.02 -0.05 0.00 -0.19 33 1 0.03 0.08 -0.02 0.00 0.00 0.00 0.08 0.06 0.00 34 9 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.01 35 1 0.23 0.07 0.03 0.04 0.02 0.01 -0.24 -0.07 -0.03 36 8 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 6 0.06 0.06 0.01 0.01 0.01 0.00 -0.06 -0.05 -0.01 38 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 39 8 -0.03 -0.06 -0.01 0.00 -0.01 0.00 0.02 0.05 0.00 40 1 0.01 0.12 0.01 0.00 0.02 0.00 -0.02 -0.15 -0.01 41 1 -0.12 0.08 -0.01 0.01 0.00 -0.04 -0.08 0.01 -0.01 42 1 0.00 -0.02 0.00 0.17 0.05 0.08 -0.23 -0.37 -0.10 64 65 66 A A A Frequencies -- 1141.7989 1156.7257 1160.5693 Red. masses -- 1.3444 2.4593 2.7476 Frc consts -- 1.0326 1.9388 2.1805 IR Inten -- 0.7119 15.1848 79.6805 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.03 0.00 -0.08 -0.09 -0.01 0.07 0.07 2 6 -0.05 0.00 0.02 -0.01 0.03 0.02 0.01 -0.02 -0.02 3 6 0.00 0.00 -0.04 -0.01 0.04 0.04 0.01 -0.03 -0.03 4 1 0.11 -0.18 0.26 0.02 0.25 -0.32 -0.03 -0.18 0.23 5 1 -0.01 0.12 -0.10 -0.01 -0.25 0.18 0.01 0.20 -0.13 6 1 -0.03 -0.17 0.12 0.04 -0.11 0.10 -0.03 0.11 -0.10 7 1 0.13 0.28 -0.23 -0.03 0.05 -0.15 0.00 -0.06 0.14 8 7 0.00 0.01 0.01 0.03 0.00 0.04 -0.01 -0.01 -0.03 9 6 -0.01 0.00 0.00 -0.07 -0.01 -0.01 0.06 0.01 0.01 10 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.05 -0.02 0.01 11 6 -0.01 0.00 0.00 0.07 0.02 0.01 0.02 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.05 0.00 -0.04 0.00 0.00 13 6 0.02 -0.02 0.00 0.00 -0.08 -0.01 0.00 0.02 0.00 14 6 0.00 0.02 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 15 6 -0.03 0.02 0.00 -0.02 0.02 0.01 0.03 0.03 0.02 16 6 0.00 -0.02 0.00 0.01 -0.05 0.00 -0.01 -0.03 -0.01 17 6 0.01 0.01 0.00 0.04 0.10 0.01 -0.07 -0.06 -0.01 18 1 0.01 -0.02 0.03 -0.19 -0.11 -0.04 0.00 -0.04 0.02 19 7 -0.01 0.02 -0.02 -0.01 0.12 -0.05 0.08 0.15 -0.05 20 6 0.04 -0.01 0.02 0.05 -0.09 -0.01 -0.04 -0.14 -0.08 21 1 -0.02 -0.01 -0.06 -0.02 -0.01 -0.03 -0.02 0.12 0.23 22 1 0.01 -0.10 0.07 0.06 -0.14 -0.02 0.12 -0.10 -0.30 23 6 -0.04 0.01 -0.02 -0.06 -0.02 0.04 0.02 0.00 0.13 24 1 -0.01 -0.12 -0.02 -0.08 -0.08 0.10 -0.02 0.21 0.13 25 1 0.06 0.06 0.04 0.08 0.03 -0.05 0.00 -0.08 -0.18 26 7 0.03 0.01 0.01 0.04 0.07 -0.01 -0.02 0.07 -0.06 27 6 -0.04 -0.02 -0.03 -0.02 -0.07 -0.06 0.06 -0.06 0.00 28 6 0.02 -0.01 0.05 -0.01 -0.03 0.11 -0.10 -0.03 0.06 29 1 -0.02 -0.05 -0.08 0.06 -0.06 -0.20 0.07 0.03 0.01 30 1 0.02 0.12 0.03 -0.07 0.12 0.17 -0.13 -0.11 0.12 31 1 0.03 0.04 -0.11 0.05 -0.01 -0.15 0.01 -0.16 0.05 32 1 0.03 0.00 0.09 -0.01 0.06 0.12 -0.08 0.12 -0.02 33 1 -0.05 -0.02 0.00 -0.05 -0.04 0.01 0.05 -0.11 0.07 34 9 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 35 1 0.05 -0.01 0.00 -0.05 -0.10 -0.01 0.25 0.11 0.05 36 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 6 0.02 0.01 0.00 -0.03 -0.03 -0.01 -0.05 -0.03 -0.01 38 8 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 39 8 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.04 0.00 40 1 0.01 0.06 0.00 -0.02 -0.10 -0.01 -0.06 -0.23 -0.02 41 1 -0.02 0.01 0.00 -0.10 0.01 -0.01 0.06 0.02 0.00 42 1 -0.62 -0.29 -0.26 0.43 -0.28 0.16 -0.27 0.22 -0.09 67 68 69 A A A Frequencies -- 1165.7068 1170.4181 1211.3719 Red. masses -- 2.7884 2.3009 1.3807 Frc consts -- 2.2325 1.8571 1.1937 IR Inten -- 16.3292 106.6838 0.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.03 0.03 0.03 -0.01 -0.01 -0.04 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.07 -0.05 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.08 0.07 0.08 4 1 0.00 -0.01 0.02 -0.03 -0.06 0.07 0.35 -0.04 0.21 5 1 0.01 0.01 0.00 0.02 0.09 -0.05 -0.38 -0.11 -0.29 6 1 0.00 0.01 -0.01 0.00 0.07 -0.06 -0.38 -0.23 0.04 7 1 -0.01 -0.01 0.01 -0.02 -0.05 0.07 0.41 0.31 0.10 8 7 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.02 0.00 9 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 0.00 0.07 0.00 0.01 -0.01 0.00 0.00 11 6 -0.05 -0.01 -0.01 0.12 0.03 0.02 0.01 0.00 0.00 12 6 0.04 -0.03 0.00 -0.12 0.01 -0.01 -0.01 -0.01 0.00 13 6 0.01 0.03 0.01 -0.05 -0.02 -0.01 0.00 0.00 0.00 14 6 0.02 0.01 0.00 -0.08 -0.07 -0.02 -0.01 0.00 0.00 15 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 6 -0.01 0.03 0.01 0.06 0.02 0.01 0.00 0.00 0.00 17 6 0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 18 1 -0.01 0.04 -0.01 0.21 0.07 0.03 0.05 0.02 0.00 19 7 -0.02 -0.09 0.04 -0.06 -0.05 0.02 0.01 0.00 0.00 20 6 0.01 0.05 -0.06 0.04 0.06 0.02 0.00 0.00 0.00 21 1 -0.01 0.02 -0.10 0.03 -0.13 -0.19 -0.01 0.03 0.01 22 1 -0.06 0.03 0.03 -0.10 0.07 0.20 0.01 -0.03 -0.01 23 6 -0.10 -0.10 0.10 -0.05 -0.03 -0.04 0.00 0.00 0.01 24 1 -0.22 0.05 0.24 -0.08 -0.14 0.04 0.01 0.01 -0.01 25 1 -0.22 -0.13 0.17 -0.02 0.02 0.11 -0.01 0.00 0.01 26 7 0.05 0.21 -0.09 0.03 0.03 0.02 0.00 0.00 0.00 27 6 0.03 -0.17 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 28 6 0.02 0.07 0.02 0.06 0.01 -0.01 0.00 0.00 0.00 29 1 0.02 0.08 0.06 -0.04 -0.04 -0.03 -0.01 0.00 0.02 30 1 0.04 -0.02 0.01 0.04 0.08 0.00 0.01 0.00 -0.01 31 1 0.18 -0.21 -0.18 0.04 0.03 -0.09 0.00 -0.01 0.00 32 1 0.14 -0.30 0.00 0.06 -0.09 0.02 0.00 -0.01 0.00 33 1 0.12 0.53 -0.23 -0.02 0.17 -0.09 0.01 0.01 0.00 34 9 -0.01 -0.01 0.00 0.04 0.04 0.01 0.00 0.00 0.00 35 1 -0.14 -0.02 -0.02 0.54 0.19 0.07 0.09 0.03 0.01 36 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 37 6 0.04 0.03 0.01 -0.10 -0.07 -0.02 0.00 0.00 0.00 38 8 -0.01 0.01 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 39 8 -0.01 -0.04 0.00 0.01 0.09 0.00 0.00 0.00 0.00 40 1 0.04 0.18 0.01 -0.11 -0.47 -0.03 0.01 0.02 0.00 41 1 0.02 -0.01 0.00 -0.07 0.04 -0.02 0.02 -0.03 0.03 42 1 -0.03 0.03 -0.01 -0.04 0.08 0.01 0.22 0.11 0.04 70 71 72 A A A Frequencies -- 1213.8491 1224.1616 1231.9523 Red. masses -- 1.9446 2.1757 1.1925 Frc consts -- 1.6881 1.9210 1.0663 IR Inten -- 16.6333 50.4585 6.3532 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.10 0.04 0.00 -0.08 -0.02 -0.01 0.03 2 6 0.02 0.04 0.10 0.03 0.02 0.07 -0.01 0.00 -0.02 3 6 -0.06 -0.05 -0.01 -0.06 -0.03 0.00 0.02 0.01 0.00 4 1 -0.20 0.06 -0.17 -0.11 0.03 -0.10 0.04 -0.01 0.03 5 1 -0.01 -0.18 0.14 -0.04 -0.17 0.11 0.03 0.06 -0.03 6 1 0.23 -0.11 0.20 0.13 -0.10 0.15 -0.04 0.04 -0.05 7 1 0.00 0.03 -0.08 0.04 0.05 -0.03 -0.03 -0.02 0.00 8 7 0.03 0.09 0.02 -0.03 0.03 0.01 0.01 -0.01 0.00 9 6 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 10 6 -0.08 0.00 -0.01 0.09 -0.01 0.01 -0.03 0.00 0.00 11 6 0.07 0.03 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 12 6 -0.01 -0.05 -0.01 -0.06 0.06 0.00 0.01 -0.02 0.00 13 6 -0.03 0.02 0.00 0.05 -0.06 0.00 -0.01 0.01 0.00 14 6 -0.06 -0.04 -0.01 0.05 0.13 0.02 -0.02 -0.04 -0.01 15 6 -0.02 0.00 0.00 -0.06 0.07 0.00 0.01 -0.03 0.00 16 6 -0.02 0.02 0.00 0.03 -0.10 -0.01 0.00 0.03 0.00 17 6 -0.04 -0.09 -0.01 -0.06 0.04 0.00 0.01 -0.01 0.00 18 1 0.14 0.08 0.03 0.24 -0.03 0.04 -0.02 0.03 0.01 19 7 0.03 0.00 0.00 0.05 -0.04 0.00 -0.01 0.03 -0.01 20 6 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.03 -0.02 0.04 21 1 -0.03 0.08 0.05 -0.03 0.10 0.07 -0.04 0.04 0.01 22 1 0.03 -0.06 -0.04 0.08 -0.20 -0.05 0.10 -0.25 -0.01 23 6 0.01 0.00 0.01 0.03 0.01 0.01 0.01 0.00 0.00 24 1 0.02 0.04 -0.02 0.17 0.14 -0.20 0.24 0.10 -0.31 25 1 -0.02 -0.01 0.00 -0.25 -0.06 0.28 -0.27 -0.06 0.32 26 7 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.01 0.02 0.00 27 6 0.01 0.00 0.01 0.01 0.01 0.04 -0.02 0.00 -0.01 28 6 -0.01 0.00 0.00 -0.03 0.00 -0.03 -0.03 -0.03 -0.02 29 1 -0.06 -0.01 0.09 -0.10 0.01 0.20 0.11 0.01 -0.13 30 1 0.03 -0.01 -0.05 0.06 -0.06 -0.13 -0.23 -0.10 0.25 31 1 0.01 -0.05 0.02 -0.02 0.05 0.07 -0.14 0.42 0.09 32 1 -0.01 0.01 0.00 0.13 -0.28 -0.14 0.18 -0.35 -0.12 33 1 0.02 0.00 0.00 0.08 0.17 -0.07 0.01 0.06 -0.03 34 9 0.03 0.03 0.01 -0.03 -0.05 -0.01 0.01 0.02 0.00 35 1 0.48 0.19 0.07 -0.05 -0.09 -0.02 0.03 0.03 0.00 36 8 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 37 6 0.03 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 38 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 8 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 40 1 0.09 0.33 0.02 -0.09 -0.35 -0.02 0.03 0.10 0.01 41 1 0.35 -0.27 0.05 -0.10 0.10 -0.01 0.03 -0.03 0.00 42 1 -0.03 0.00 -0.16 -0.03 0.05 -0.13 0.01 -0.05 0.06 73 74 75 A A A Frequencies -- 1243.2672 1269.8864 1284.3756 Red. masses -- 1.9687 1.4411 1.6432 Frc consts -- 1.7930 1.3692 1.5971 IR Inten -- 42.0059 1.3511 32.9412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.09 -0.01 -0.03 0.01 0.00 -0.04 0.02 2 6 -0.05 -0.01 -0.09 -0.01 0.00 -0.02 -0.02 0.00 -0.02 3 6 0.10 0.05 -0.01 0.02 0.01 0.00 0.02 0.02 0.00 4 1 0.17 0.01 0.06 0.04 0.01 0.00 0.06 0.02 0.00 5 1 0.10 0.21 -0.10 0.03 0.04 -0.01 0.02 0.04 -0.02 6 1 -0.15 0.12 -0.18 -0.02 0.02 -0.03 -0.05 0.01 -0.03 7 1 -0.11 -0.07 -0.06 -0.03 -0.01 -0.03 -0.02 0.00 -0.04 8 7 0.04 0.02 0.01 0.01 0.03 0.01 -0.02 0.02 0.00 9 6 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.04 0.02 0.01 10 6 -0.06 0.01 -0.01 0.01 0.00 0.00 -0.03 0.00 0.00 11 6 0.07 0.02 0.01 0.01 0.00 0.00 0.06 0.01 0.01 12 6 -0.04 0.02 0.00 -0.04 -0.01 0.00 -0.06 0.10 0.00 13 6 0.01 -0.06 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 14 6 -0.02 0.08 0.01 0.01 0.03 0.01 0.04 -0.04 0.00 15 6 -0.06 0.08 0.00 -0.04 -0.04 -0.02 0.04 -0.03 0.01 16 6 -0.02 -0.06 -0.01 0.03 0.02 0.00 0.05 -0.03 0.00 17 6 0.01 0.01 0.00 -0.02 0.01 0.00 -0.13 -0.01 -0.01 18 1 -0.09 -0.09 -0.01 0.31 0.11 0.07 0.63 0.16 0.09 19 7 0.05 -0.02 0.00 -0.02 -0.10 0.04 0.00 0.04 -0.01 20 6 -0.01 0.01 0.00 0.02 0.04 -0.04 -0.01 -0.01 0.01 21 1 -0.01 0.05 0.05 -0.22 0.48 0.09 0.12 -0.23 -0.05 22 1 0.03 -0.04 -0.05 0.07 -0.31 -0.05 -0.09 0.15 0.07 23 6 0.02 0.01 0.00 0.00 0.00 0.05 -0.01 -0.01 -0.01 24 1 0.02 0.06 -0.01 0.10 0.07 -0.11 -0.05 -0.05 0.04 25 1 -0.08 -0.02 0.09 0.14 0.01 -0.21 -0.02 0.00 0.02 26 7 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.01 27 6 0.02 0.01 0.04 0.00 -0.03 -0.01 0.00 0.00 -0.01 28 6 -0.01 -0.01 -0.01 0.01 0.06 -0.01 0.00 -0.01 0.01 29 1 -0.21 -0.04 0.28 0.24 0.11 -0.24 -0.01 -0.02 0.00 30 1 0.19 0.03 -0.27 -0.07 -0.07 0.11 -0.04 0.01 0.05 31 1 0.05 -0.19 0.01 -0.02 0.04 0.00 0.00 -0.01 -0.01 32 1 0.02 -0.06 -0.06 -0.12 0.25 0.14 0.01 -0.02 -0.01 33 1 0.06 0.12 -0.04 -0.05 -0.27 0.12 0.00 0.06 -0.03 34 9 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 35 1 0.33 0.05 0.04 -0.01 -0.01 -0.01 -0.45 -0.15 -0.06 36 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 38 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.06 0.22 0.02 -0.01 -0.04 0.00 0.06 0.20 0.01 41 1 0.11 -0.11 0.02 0.01 -0.02 0.00 0.28 -0.16 0.04 42 1 0.10 -0.36 0.24 0.03 -0.14 0.06 0.00 -0.06 0.03 76 77 78 A A A Frequencies -- 1295.7494 1313.7214 1321.9303 Red. masses -- 2.2554 1.6201 1.7263 Frc consts -- 2.2311 1.6474 1.7774 IR Inten -- 235.0333 25.1184 86.7207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.01 -0.06 0.00 0.01 -0.05 0.00 2 6 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.01 3 6 -0.02 -0.01 0.00 0.02 0.02 0.00 0.02 0.01 0.00 4 1 -0.03 -0.02 0.02 0.06 0.03 -0.03 0.04 0.02 -0.02 5 1 -0.03 -0.02 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 6 1 0.01 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.02 7 1 0.03 0.01 0.03 -0.03 0.00 -0.05 -0.02 0.00 -0.04 8 7 0.02 -0.04 -0.01 -0.03 0.11 0.02 -0.03 0.10 0.02 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.05 0.01 -0.01 0.05 -0.01 0.01 0.04 0.00 0.01 11 6 0.09 0.02 0.02 -0.05 -0.02 -0.01 -0.03 -0.01 -0.01 12 6 -0.12 -0.02 -0.02 0.02 -0.06 0.00 -0.01 -0.09 -0.01 13 6 0.02 0.01 0.00 0.01 0.03 0.00 0.02 0.06 0.01 14 6 0.05 0.17 0.03 0.00 0.01 0.00 0.02 0.06 0.01 15 6 0.13 0.03 0.01 0.01 -0.01 0.00 0.07 -0.03 0.01 16 6 0.05 -0.06 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 17 6 -0.05 -0.01 -0.01 -0.03 -0.03 -0.01 -0.05 -0.04 -0.01 18 1 -0.47 -0.25 -0.09 0.04 0.03 0.01 -0.18 -0.05 -0.02 19 7 -0.02 -0.05 0.04 0.03 0.01 0.01 -0.01 0.01 -0.01 20 6 -0.01 0.01 -0.01 -0.03 -0.02 -0.03 0.00 0.01 0.04 21 1 -0.01 -0.01 -0.03 -0.01 0.04 0.06 0.11 -0.27 -0.10 22 1 -0.07 0.24 0.03 -0.04 0.12 -0.03 -0.04 0.14 0.07 23 6 -0.01 0.00 -0.02 -0.03 0.03 0.00 0.02 -0.03 -0.02 24 1 -0.12 -0.06 0.15 -0.25 -0.11 0.35 0.17 0.06 -0.25 25 1 0.11 0.05 -0.09 0.26 0.11 -0.22 -0.27 -0.10 0.25 26 7 0.04 -0.01 0.02 0.07 -0.02 0.00 -0.06 0.01 0.01 27 6 -0.02 0.00 -0.02 -0.04 0.00 0.02 0.03 0.00 -0.03 28 6 -0.02 0.02 -0.03 -0.02 -0.01 -0.03 0.00 0.01 0.03 29 1 0.23 0.09 -0.23 -0.06 -0.01 0.09 0.14 0.03 -0.18 30 1 -0.20 -0.13 0.23 -0.08 -0.06 0.05 -0.05 0.02 0.10 31 1 -0.09 0.27 0.05 -0.11 0.35 0.09 0.09 -0.28 -0.10 32 1 0.06 -0.11 -0.02 0.18 -0.37 -0.06 -0.16 0.32 0.05 33 1 -0.01 -0.03 0.01 0.08 0.01 -0.02 -0.08 0.04 -0.01 34 9 -0.04 -0.06 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 35 1 0.10 0.05 0.00 0.07 0.05 0.01 0.07 0.08 0.01 36 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 37 6 -0.03 -0.03 -0.01 0.05 0.04 0.01 0.05 0.04 0.01 38 8 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 39 8 0.02 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 40 1 0.07 0.25 0.02 -0.10 -0.34 -0.02 -0.10 -0.32 -0.02 41 1 0.17 -0.11 0.02 0.09 -0.06 0.01 0.16 -0.11 0.02 42 1 -0.03 0.15 -0.05 0.08 -0.29 0.09 0.07 -0.25 0.08 79 80 81 A A A Frequencies -- 1361.1792 1366.7275 1382.5681 Red. masses -- 1.5138 2.6696 4.7681 Frc consts -- 1.6526 2.9380 5.3699 IR Inten -- 29.5103 62.7607 40.5767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.04 -0.06 0.02 -0.05 0.10 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 3 6 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.01 4 1 0.02 0.02 -0.02 0.06 0.06 -0.06 -0.10 -0.08 0.08 5 1 0.00 0.00 0.01 0.02 0.00 0.04 -0.03 0.01 -0.06 6 1 -0.02 0.00 0.00 -0.05 -0.01 -0.01 0.05 0.01 0.01 7 1 0.00 0.01 -0.02 -0.01 0.02 -0.06 0.02 -0.01 0.08 8 7 -0.05 0.00 -0.01 -0.13 -0.01 -0.02 0.25 -0.05 0.03 9 6 0.03 0.01 0.00 0.06 0.02 0.01 -0.16 -0.01 -0.03 10 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.17 0.06 -0.02 11 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.06 0.02 0.01 12 6 0.03 0.05 0.01 0.06 0.15 0.02 -0.14 0.09 -0.01 13 6 -0.03 -0.03 -0.01 -0.10 -0.07 -0.02 -0.04 0.06 0.00 14 6 -0.01 -0.02 0.00 0.00 -0.10 -0.01 0.17 -0.05 0.02 15 6 0.02 0.07 0.00 0.05 0.18 0.01 -0.01 0.04 0.00 16 6 -0.02 -0.03 0.00 -0.06 -0.07 -0.01 -0.10 -0.02 -0.01 17 6 0.01 -0.01 0.00 0.06 -0.04 0.00 0.06 -0.14 0.00 18 1 -0.07 -0.05 -0.02 -0.09 -0.08 -0.04 0.12 0.06 0.01 19 7 0.01 -0.01 0.00 -0.02 -0.08 0.03 0.00 0.01 0.00 20 6 0.01 0.06 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 21 1 0.14 -0.33 -0.23 -0.11 0.27 0.13 0.02 -0.01 0.00 22 1 -0.02 0.03 0.05 0.00 -0.03 0.01 -0.04 0.05 0.05 23 6 -0.07 -0.04 0.06 0.04 0.01 -0.04 -0.01 0.00 0.01 24 1 0.24 0.00 -0.36 -0.13 0.02 0.17 0.04 -0.01 -0.06 25 1 0.15 -0.01 -0.26 -0.10 0.00 0.17 0.02 0.00 -0.02 26 7 0.01 0.04 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.00 27 6 0.04 -0.09 -0.01 -0.02 0.04 -0.01 0.01 0.00 0.00 28 6 -0.01 0.03 -0.05 0.00 0.01 0.01 -0.02 0.00 0.02 29 1 -0.17 0.03 0.31 0.27 0.06 -0.34 0.00 0.00 -0.01 30 1 -0.03 -0.06 0.01 -0.11 -0.04 0.15 0.12 0.01 -0.16 31 1 -0.17 0.36 0.21 0.09 -0.16 -0.12 -0.04 0.07 0.06 32 1 -0.08 0.19 0.15 0.00 -0.03 -0.06 0.02 -0.04 -0.02 33 1 -0.04 -0.22 0.09 -0.01 0.07 -0.03 0.00 -0.05 0.02 34 9 0.01 0.00 0.00 0.02 0.02 0.01 -0.02 -0.01 -0.01 35 1 0.05 -0.01 0.01 0.06 -0.02 0.02 -0.30 -0.02 -0.03 36 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 37 6 0.01 0.01 0.00 0.05 0.03 0.01 0.19 0.16 0.04 38 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 -0.10 0.00 39 8 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.07 0.01 -0.01 40 1 -0.02 -0.06 0.00 -0.07 -0.25 -0.02 -0.19 -0.64 -0.05 41 1 0.13 -0.07 0.01 0.43 -0.25 0.05 -0.08 -0.08 -0.01 42 1 -0.01 0.03 -0.01 -0.04 0.15 -0.07 -0.02 0.03 0.02 82 83 84 A A A Frequencies -- 1387.6106 1389.9485 1410.1901 Red. masses -- 1.2800 1.9395 1.5878 Frc consts -- 1.4521 2.2077 1.8603 IR Inten -- 56.7244 101.0845 22.7783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 -0.06 0.03 -0.01 0.08 -0.02 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.01 4 1 -0.02 -0.02 0.02 0.08 0.06 -0.07 -0.09 -0.05 0.06 5 1 -0.01 -0.01 -0.02 0.04 0.03 0.06 -0.06 -0.04 -0.08 6 1 0.02 0.00 0.00 -0.09 0.00 0.00 0.07 0.01 -0.01 7 1 0.01 -0.01 0.03 -0.03 0.02 -0.11 0.04 -0.02 0.11 8 7 0.03 0.01 0.01 -0.04 -0.08 -0.03 -0.04 -0.02 0.00 9 6 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.00 10 6 0.01 -0.01 0.00 -0.07 0.08 0.00 0.08 0.10 0.02 11 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.03 -0.01 -0.01 12 6 -0.01 0.02 0.00 -0.01 -0.05 0.00 -0.03 0.00 0.00 13 6 -0.01 0.00 0.00 0.06 0.00 0.01 -0.01 0.03 0.00 14 6 0.02 0.00 0.00 -0.05 0.05 0.00 0.05 -0.03 0.00 15 6 0.00 0.03 0.00 -0.04 -0.09 -0.01 0.00 0.00 0.00 16 6 -0.03 -0.01 0.00 0.08 0.04 0.01 0.01 0.02 0.00 17 6 0.01 -0.03 0.00 -0.01 0.09 0.01 0.04 -0.02 0.00 18 1 0.03 0.00 0.00 -0.09 -0.01 -0.01 -0.11 -0.02 -0.01 19 7 0.02 0.00 0.00 -0.03 0.03 -0.01 -0.04 0.00 -0.01 20 6 -0.05 0.07 0.04 -0.01 0.02 0.02 -0.02 0.05 0.03 21 1 0.08 -0.22 -0.10 -0.02 -0.02 -0.06 0.02 -0.16 -0.16 22 1 0.23 -0.39 -0.26 0.15 -0.28 -0.16 0.20 -0.32 -0.21 23 6 0.04 0.00 0.00 0.01 0.00 0.02 0.00 -0.01 0.03 24 1 -0.12 0.03 0.19 -0.02 0.02 0.04 0.01 0.01 0.00 25 1 0.05 -0.02 -0.08 0.06 0.00 -0.09 0.10 -0.01 -0.17 26 7 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 27 6 -0.03 0.00 -0.01 -0.01 0.01 0.01 0.00 0.03 0.01 28 6 0.05 0.00 -0.06 0.04 -0.01 -0.02 -0.03 0.00 0.05 29 1 -0.06 0.01 0.19 -0.17 -0.06 0.19 0.05 -0.02 -0.21 30 1 -0.39 0.03 0.50 0.00 0.06 0.02 0.24 -0.02 -0.30 31 1 0.08 -0.15 -0.14 0.04 -0.08 -0.04 0.02 -0.02 0.00 32 1 -0.06 0.11 0.08 0.01 -0.02 0.00 0.06 -0.15 -0.11 33 1 0.03 0.17 -0.07 0.04 0.07 -0.03 0.03 0.00 0.00 34 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.08 0.01 -0.01 36 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 37 6 0.00 0.00 0.00 0.07 0.05 0.01 -0.05 -0.04 -0.01 38 8 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 39 8 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 40 1 0.01 0.04 0.00 -0.09 -0.29 -0.02 0.02 0.07 0.00 41 1 -0.11 0.07 -0.01 0.39 -0.30 0.04 0.36 -0.31 0.04 42 1 0.02 -0.10 0.03 -0.10 0.51 -0.15 0.06 -0.36 0.11 85 86 87 A A A Frequencies -- 1415.2944 1426.0586 1438.7872 Red. masses -- 1.4910 3.0053 2.3264 Frc consts -- 1.7596 3.6009 2.8375 IR Inten -- 36.5049 86.2453 68.9505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 -0.03 0.01 -0.13 0.03 -0.02 0.02 0.00 2 6 0.02 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 3 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 4 1 -0.12 -0.07 0.09 0.14 0.09 -0.11 -0.02 -0.01 0.02 5 1 -0.08 -0.05 -0.09 0.07 0.08 0.07 -0.01 0.00 -0.02 6 1 0.10 0.01 -0.01 -0.14 0.00 0.01 -0.01 0.01 0.00 7 1 0.04 -0.03 0.16 -0.05 0.04 -0.21 0.00 0.00 -0.01 8 7 -0.04 -0.06 0.00 0.06 0.08 0.00 0.04 -0.05 0.00 9 6 0.01 0.00 0.00 -0.10 -0.07 -0.02 -0.04 -0.06 -0.01 10 6 0.01 0.06 0.01 0.15 0.15 0.04 0.01 0.12 0.01 11 6 -0.02 0.00 0.00 -0.06 -0.04 -0.01 -0.05 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.08 -0.01 -0.01 0.06 -0.01 0.01 13 6 0.02 -0.01 0.00 -0.02 0.06 0.00 -0.01 -0.04 -0.01 14 6 -0.02 0.01 0.00 0.13 -0.04 0.01 -0.04 0.04 0.00 15 6 -0.01 -0.01 0.00 -0.02 0.03 0.00 -0.08 -0.03 -0.01 16 6 0.01 0.00 0.00 -0.06 0.01 0.00 -0.05 -0.01 -0.01 17 6 0.01 0.03 0.00 0.09 -0.08 0.00 0.02 0.07 0.01 18 1 0.01 0.00 0.00 -0.10 0.00 -0.01 0.26 0.10 0.03 19 7 -0.02 0.02 0.01 -0.02 0.02 0.01 0.15 -0.03 -0.01 20 6 0.04 -0.07 -0.04 0.04 -0.05 -0.02 -0.07 0.03 0.02 21 1 -0.09 0.29 0.17 -0.06 0.19 0.11 0.19 -0.27 0.08 22 1 -0.16 0.21 0.19 -0.10 0.13 0.13 -0.08 0.10 0.02 23 6 0.00 0.02 -0.02 0.00 0.01 -0.01 0.05 -0.02 -0.09 24 1 0.02 0.00 -0.03 0.03 0.00 -0.05 -0.25 0.02 0.31 25 1 -0.08 0.02 0.15 -0.04 0.02 0.09 -0.12 -0.01 0.24 26 7 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.04 27 6 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.04 -0.07 -0.06 28 6 0.05 -0.01 -0.06 0.04 -0.01 -0.04 -0.07 0.03 0.04 29 1 -0.19 -0.02 0.36 -0.13 -0.01 0.29 0.23 0.12 -0.19 30 1 -0.19 0.08 0.24 -0.11 0.10 0.13 -0.03 -0.10 0.01 31 1 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.20 0.28 0.21 32 1 -0.05 0.12 0.11 -0.03 0.07 0.08 -0.06 0.22 0.15 33 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.13 0.01 -0.01 34 9 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 35 1 -0.02 -0.02 0.00 -0.12 0.04 0.00 0.16 0.01 0.02 36 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 37 6 0.00 0.00 0.00 -0.12 -0.08 -0.02 -0.02 -0.01 0.00 38 8 0.00 -0.01 0.00 0.01 0.03 0.00 0.01 -0.01 0.00 39 8 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 -0.05 0.00 0.06 0.21 0.01 -0.01 -0.01 0.00 41 1 0.28 -0.21 0.04 0.11 -0.24 -0.01 0.12 -0.18 0.00 42 1 0.07 -0.42 0.13 -0.09 0.51 -0.16 -0.02 0.07 -0.01 88 89 90 A A A Frequencies -- 1442.7507 1489.1174 1497.1976 Red. masses -- 1.5506 1.1059 3.5469 Frc consts -- 1.9016 1.4448 4.6844 IR Inten -- 43.9788 8.3870 108.5827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 -0.03 0.00 0.01 0.01 0.01 4 1 -0.01 -0.01 0.01 0.45 0.05 -0.18 -0.09 0.01 0.01 5 1 0.00 0.00 -0.01 0.20 0.40 0.17 -0.05 -0.12 -0.01 6 1 -0.01 0.00 0.00 0.44 -0.23 0.11 -0.10 0.06 -0.04 7 1 0.00 0.00 0.00 0.16 0.15 0.46 -0.03 -0.03 -0.10 8 7 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.17 -0.02 -0.02 9 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.07 0.06 0.02 10 6 0.00 0.06 0.01 0.00 0.00 0.00 -0.02 -0.13 -0.02 11 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.12 0.02 0.02 12 6 0.04 0.00 0.00 -0.01 0.00 0.00 -0.14 -0.06 -0.02 13 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 14 6 -0.02 0.03 0.00 0.01 0.00 0.00 0.16 0.02 0.02 15 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.12 -0.08 -0.02 16 6 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.05 0.05 0.00 17 6 0.01 0.03 0.00 0.02 0.00 0.00 0.21 0.03 0.03 18 1 0.13 0.04 0.02 0.01 0.01 0.00 0.05 0.10 0.00 19 7 0.09 -0.02 0.01 0.01 0.00 0.00 0.07 0.02 -0.01 20 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.04 21 1 0.15 -0.17 0.00 0.03 -0.02 0.02 0.27 -0.08 0.29 22 1 -0.18 0.26 0.17 -0.02 -0.01 0.02 -0.21 -0.10 0.23 23 6 -0.07 0.02 0.08 0.00 0.00 0.00 -0.01 0.03 0.03 24 1 0.24 -0.11 -0.32 0.00 -0.01 0.00 0.05 0.02 -0.06 25 1 0.08 -0.01 -0.28 -0.01 0.00 0.00 0.09 0.06 -0.08 26 7 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 -0.06 0.03 27 6 -0.06 0.07 0.05 0.00 0.00 0.00 0.01 -0.02 -0.05 28 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 29 1 0.21 0.04 -0.17 0.02 0.01 0.01 0.20 0.09 0.06 30 1 -0.20 0.01 0.24 -0.01 0.01 0.00 -0.02 0.19 -0.02 31 1 0.22 -0.28 -0.27 0.00 0.00 0.00 -0.07 0.12 0.04 32 1 0.04 -0.23 -0.17 0.00 0.00 0.01 -0.05 0.13 0.03 33 1 0.13 -0.02 0.01 0.00 0.00 0.00 0.10 0.46 -0.20 34 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 35 1 0.11 0.01 0.02 0.00 0.01 0.00 0.01 0.09 0.01 36 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 37 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 38 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.03 -0.07 0.00 0.01 -0.01 0.01 0.07 0.07 0.01 42 1 -0.01 0.03 0.00 0.03 0.00 0.01 0.00 -0.05 -0.01 91 92 93 A A A Frequencies -- 1498.1530 1511.2096 1516.9019 Red. masses -- 1.3810 1.0886 1.1250 Frc consts -- 1.8263 1.4647 1.5252 IR Inten -- 8.5141 10.1711 4.3091 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.01 0.03 0.01 0.03 -0.01 0.00 0.00 19 7 -0.02 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 20 6 0.01 -0.03 -0.01 0.00 -0.02 0.05 0.00 0.00 0.01 21 1 -0.11 0.11 -0.04 -0.32 0.05 -0.34 -0.01 -0.04 -0.04 22 1 0.03 0.09 -0.05 0.20 0.31 -0.29 0.01 0.04 -0.02 23 6 -0.02 0.03 0.05 0.00 0.01 0.01 -0.01 -0.06 -0.03 24 1 0.11 0.16 -0.15 0.03 -0.11 -0.01 -0.11 0.46 -0.01 25 1 0.24 0.12 -0.07 -0.09 -0.05 -0.05 0.33 0.19 0.28 26 7 -0.02 -0.09 0.04 0.00 0.00 0.00 0.00 0.01 0.00 27 6 0.02 -0.03 -0.05 0.00 0.00 -0.02 0.00 -0.02 0.06 28 6 -0.01 0.01 0.03 -0.03 -0.05 -0.01 -0.01 -0.02 -0.01 29 1 0.01 -0.01 -0.10 0.41 0.20 0.22 0.15 0.07 0.12 30 1 0.05 -0.03 -0.04 -0.05 0.47 -0.06 -0.01 0.20 -0.03 31 1 -0.02 0.23 -0.03 -0.08 -0.04 0.10 0.26 0.24 -0.30 32 1 -0.16 0.21 -0.08 0.08 -0.02 0.10 -0.27 0.03 -0.36 33 1 0.16 0.72 -0.32 0.01 0.03 -0.01 -0.04 -0.17 0.08 34 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 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 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1524.9875 1529.6358 1530.9099 Red. masses -- 1.2185 1.3495 1.1427 Frc consts -- 1.6696 1.8604 1.5779 IR Inten -- 36.8078 10.3471 14.7715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.07 -0.04 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.08 -0.02 0.07 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 -0.09 -0.07 0.01 0.01 0.01 0.00 4 1 -0.01 0.00 0.01 0.45 0.01 -0.19 -0.04 0.00 0.01 5 1 0.00 0.00 -0.01 0.17 0.44 0.16 -0.02 -0.04 -0.01 6 1 0.01 -0.01 0.00 -0.40 0.25 -0.09 0.04 -0.02 0.01 7 1 0.00 0.00 0.01 -0.11 -0.15 -0.42 0.01 0.01 0.04 8 7 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 14 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 15 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 17 6 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.03 0.01 0.00 18 1 -0.14 -0.07 -0.04 0.01 0.00 0.00 0.09 0.04 0.02 19 7 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 6 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 -0.02 0.02 21 1 0.29 -0.06 0.29 -0.01 0.00 -0.01 -0.14 -0.01 -0.17 22 1 -0.17 -0.31 0.25 0.00 0.02 -0.01 0.07 0.20 -0.11 23 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.03 -0.05 0.00 24 1 -0.02 0.18 -0.04 0.00 0.04 -0.01 -0.04 0.45 -0.10 25 1 0.17 0.08 0.05 0.04 0.02 0.02 0.36 0.20 0.23 26 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.03 -0.03 0.00 0.01 0.00 -0.01 0.04 -0.03 28 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 29 1 0.33 0.15 0.16 -0.02 -0.01 -0.02 -0.16 -0.08 -0.13 30 1 -0.02 0.38 -0.08 0.00 -0.02 0.01 -0.02 -0.21 0.08 31 1 -0.17 -0.19 0.20 -0.02 -0.04 0.03 -0.17 -0.31 0.20 32 1 0.21 -0.08 0.22 0.04 -0.01 0.04 0.27 -0.09 0.29 33 1 0.03 0.03 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 34 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.03 0.02 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 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 -0.01 0.00 0.00 0.04 -0.02 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.04 -0.14 0.02 0.00 0.01 0.00 97 98 99 A A A Frequencies -- 1551.3533 1591.6833 1651.3514 Red. masses -- 3.4557 8.6337 5.6224 Frc consts -- 4.9001 12.8872 9.0333 IR Inten -- 447.4217 10.5699 12.3859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.02 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 1 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 5 1 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 6 1 -0.02 0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 0.02 7 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.02 0.03 0.03 8 7 0.00 -0.01 0.00 0.02 -0.01 0.00 0.08 -0.11 -0.01 9 6 0.05 -0.08 0.00 -0.15 0.17 -0.01 -0.24 0.28 -0.01 10 6 -0.04 0.07 0.00 0.11 -0.14 0.00 0.15 -0.21 0.00 11 6 0.01 0.00 0.00 -0.10 0.00 -0.01 0.00 -0.11 -0.01 12 6 0.09 -0.09 0.00 0.10 0.38 0.05 -0.04 -0.13 -0.02 13 6 -0.17 -0.01 -0.02 -0.11 -0.21 -0.03 0.17 0.05 0.02 14 6 0.10 0.10 0.03 -0.09 0.32 0.03 -0.14 -0.03 -0.02 15 6 0.23 -0.04 0.02 0.09 -0.38 -0.02 0.12 0.10 0.02 16 6 -0.17 -0.09 -0.02 -0.03 0.15 0.01 -0.18 -0.10 -0.03 17 6 0.00 0.13 0.01 0.13 -0.26 -0.01 0.07 0.14 0.02 18 1 0.61 0.17 0.07 -0.02 0.16 0.00 0.38 0.09 0.04 19 7 -0.14 0.05 -0.01 -0.06 0.08 -0.02 -0.02 -0.01 0.01 20 6 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 21 1 0.03 0.06 0.07 0.05 -0.02 0.06 0.01 0.00 0.00 22 1 0.01 -0.25 0.03 -0.02 -0.07 0.01 0.00 -0.06 0.00 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 25 1 0.01 -0.01 -0.03 0.01 0.00 0.01 0.01 0.00 -0.02 26 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 28 6 0.01 -0.03 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.00 29 1 0.04 0.02 0.19 -0.02 -0.02 0.11 0.07 0.02 -0.01 30 1 0.08 0.24 -0.16 0.07 0.12 -0.10 -0.01 0.04 -0.02 31 1 0.01 0.03 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 32 1 -0.01 -0.03 -0.06 0.00 -0.02 -0.03 0.01 -0.02 -0.02 33 1 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 34 9 -0.02 -0.03 -0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 35 1 0.33 0.17 0.05 0.28 -0.09 0.03 -0.16 -0.07 -0.03 36 8 -0.01 0.01 0.00 0.04 -0.02 0.00 -0.02 0.10 0.01 37 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 8 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 39 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 40 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 41 1 -0.15 0.06 -0.02 0.33 -0.17 0.04 0.53 -0.27 0.07 42 1 -0.01 -0.01 0.00 -0.01 0.05 -0.02 -0.04 0.17 -0.05 100 101 102 A A A Frequencies -- 1672.2633 1733.7404 1842.3957 Red. masses -- 7.3277 12.2140 9.9593 Frc consts -- 12.0734 21.6310 19.9179 IR Inten -- 414.1419 136.6219 519.7807 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 8 7 -0.11 0.08 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 9 6 0.17 -0.19 0.01 -0.06 0.04 -0.01 0.02 0.01 0.00 10 6 -0.09 0.16 0.00 0.03 -0.12 -0.01 0.07 -0.09 0.00 11 6 0.06 -0.04 0.00 -0.22 0.72 0.05 -0.06 0.19 0.01 12 6 -0.19 0.07 -0.02 -0.03 -0.13 -0.02 -0.01 -0.03 0.00 13 6 0.35 0.02 0.04 0.08 0.06 0.01 0.01 0.01 0.00 14 6 -0.32 0.07 -0.03 -0.05 -0.01 -0.01 0.00 0.00 0.00 15 6 0.16 -0.02 0.01 0.05 0.03 0.01 0.01 0.00 0.00 16 6 -0.24 -0.01 -0.02 -0.08 -0.03 -0.01 -0.02 -0.01 0.00 17 6 0.25 -0.15 0.01 0.07 0.03 0.01 0.02 0.01 0.00 18 1 0.24 0.16 0.03 0.12 0.04 0.01 0.02 0.01 0.00 19 7 -0.02 0.00 0.00 -0.01 0.00 0.00 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 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.09 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 30 1 0.01 0.07 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 9 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.31 -0.23 -0.07 -0.14 0.00 -0.02 -0.02 0.01 0.00 36 8 -0.01 0.00 0.00 0.15 -0.45 -0.03 0.04 -0.11 -0.01 37 6 -0.01 0.00 0.00 0.13 -0.17 0.02 -0.42 0.55 -0.05 38 8 0.02 -0.01 0.00 -0.09 0.13 -0.01 0.23 -0.36 0.03 39 8 0.00 0.01 0.00 0.00 0.02 0.00 0.03 -0.05 0.00 40 1 0.00 -0.01 0.00 -0.03 -0.15 -0.01 0.13 0.49 0.03 41 1 -0.35 0.17 -0.05 0.07 -0.06 0.01 0.03 0.01 0.01 42 1 0.02 -0.11 0.02 -0.01 0.05 -0.02 0.00 0.01 -0.01 103 104 105 A A A Frequencies -- 2935.6728 2942.5733 3048.8361 Red. masses -- 1.0729 1.0719 1.0690 Frc consts -- 5.4479 5.4686 5.8546 IR Inten -- 34.4555 93.0821 26.0524 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 6 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 1 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 7 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 -0.04 0.00 -0.06 21 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.21 -0.16 0.13 22 1 -0.04 0.00 -0.03 -0.02 0.00 -0.02 0.73 0.09 0.54 23 6 -0.05 -0.02 -0.04 -0.03 -0.01 -0.02 0.00 -0.01 0.00 24 1 0.68 0.12 0.51 0.38 0.08 0.28 0.02 0.00 0.02 25 1 -0.06 0.09 -0.04 -0.03 0.05 -0.02 -0.08 0.17 -0.05 26 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.03 0.00 0.03 -0.05 0.00 -0.05 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 29 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.03 0.01 30 1 0.02 0.00 0.02 -0.04 0.00 -0.03 -0.13 -0.01 -0.11 31 1 -0.37 -0.03 -0.30 0.67 0.03 0.54 -0.01 0.00 0.00 32 1 0.06 0.04 -0.02 -0.09 -0.06 0.04 0.02 0.01 -0.01 33 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 34 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 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 0.00 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 0.00 106 107 108 A A A Frequencies -- 3059.9386 3078.9185 3084.2350 Red. masses -- 1.0728 1.0893 1.0897 Frc consts -- 5.9181 6.0843 6.1071 IR Inten -- 57.5268 61.9645 66.8182 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 6 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 1 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.04 -0.03 0.03 0.02 0.02 -0.02 0.00 0.00 0.00 22 1 0.12 0.01 0.09 -0.15 -0.02 -0.12 0.02 0.00 0.02 23 6 0.00 -0.01 0.00 0.04 -0.07 0.02 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.09 -0.03 -0.07 0.00 0.00 0.00 25 1 -0.03 0.06 -0.02 -0.40 0.85 -0.21 0.02 -0.05 0.01 26 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.07 -0.04 0.03 28 6 -0.05 -0.02 -0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 29 1 -0.08 0.17 -0.04 0.00 0.00 0.00 -0.02 0.03 -0.01 30 1 0.74 0.09 0.56 -0.01 0.00 -0.01 0.18 0.02 0.14 31 1 0.02 0.00 0.01 0.01 0.00 0.01 0.09 0.00 0.09 32 1 -0.17 -0.13 0.09 0.05 0.04 -0.03 0.70 0.51 -0.41 33 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 34 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 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 0.00 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 0.00 109 110 111 A A A Frequencies -- 3129.0190 3141.8230 3156.9606 Red. masses -- 1.0966 1.0874 1.0536 Frc consts -- 6.3259 6.3239 6.1870 IR Inten -- 20.0196 18.1199 7.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 -0.07 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 -0.07 -0.04 0.01 0.18 0.11 5 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.15 -0.05 -0.10 6 1 0.00 0.00 0.00 0.00 0.02 0.04 -0.02 0.32 0.53 7 1 0.01 0.00 0.00 0.09 -0.07 -0.02 0.56 -0.44 -0.10 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 1 0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.07 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.66 0.51 -0.46 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.22 0.02 0.17 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 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 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.44 0.20 0.86 0.04 -0.02 -0.07 112 113 114 A A A Frequencies -- 3163.4081 3200.7448 3236.1384 Red. masses -- 1.0584 1.0928 1.0909 Frc consts -- 6.2404 6.5962 6.7312 IR Inten -- 4.5896 3.9780 4.9366 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 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.59 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.54 -0.18 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.09 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 -0.01 14 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 19 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.04 -0.07 0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.38 0.88 -0.18 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.14 -0.02 -0.11 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.94 0.07 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.04 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3236.7567 3249.1612 3265.9799 Red. masses -- 1.1201 1.1163 1.0913 Frc consts -- 6.9140 6.9433 6.8586 IR Inten -- 0.9927 11.2563 0.6202 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 0.03 -0.05 -0.05 0.03 -0.04 -0.04 0.00 0.00 0.00 3 6 -0.03 0.04 0.04 0.03 -0.05 -0.05 -0.01 0.01 0.01 4 1 -0.03 -0.38 -0.22 0.04 0.45 0.27 0.00 -0.05 -0.03 5 1 0.37 -0.11 -0.24 -0.45 0.13 0.28 0.07 -0.02 -0.04 6 1 -0.01 0.29 0.51 0.00 0.24 0.41 0.00 -0.01 -0.02 7 1 -0.38 0.30 0.06 -0.32 0.25 0.05 0.02 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.07 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 1 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 19 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 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 -0.03 -0.01 0.06 0.08 0.02 0.57 0.79 0.17 42 1 0.00 0.00 0.01 -0.03 0.01 0.05 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 3269.4023 3504.3846 3705.2402 Red. masses -- 1.0881 1.0748 1.0643 Frc consts -- 6.8523 7.7770 8.6089 IR Inten -- 4.6689 0.7067 75.7379 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 6 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 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 0.03 -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 1 -0.33 0.93 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 7 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 1 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 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 0.01 0.00 0.00 0.00 0.00 26 7 0.00 0.00 0.00 0.03 -0.03 -0.06 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.35 0.44 0.82 0.00 0.00 0.00 34 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.96 -0.21 0.16 41 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 7 and mass 14.00307 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 9 and mass 18.99840 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 8 and mass 15.99491 Atom 39 has atomic number 8 and mass 15.99491 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 Molecular mass: 331.13322 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4273.363555 12747.807347 16075.156206 X 0.999979 0.002502 -0.005955 Y -0.002566 0.999937 -0.010911 Z 0.005928 0.010926 0.999923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02027 0.00679 0.00539 Rotational constants (GHZ): 0.42232 0.14157 0.11227 Zero-point vibrational energy 888795.7 (Joules/Mol) 212.42727 (Kcal/Mol) Warning -- explicit consideration of 34 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.23 45.17 66.39 74.11 108.86 (Kelvin) 118.45 131.95 172.14 208.93 246.13 257.62 311.58 344.91 360.15 383.22 404.93 445.16 502.79 506.64 527.56 543.84 577.37 596.52 633.70 652.07 682.92 693.07 709.77 772.22 791.33 807.23 845.38 869.56 890.50 946.52 960.09 984.56 1021.96 1069.91 1092.41 1133.44 1142.38 1148.65 1170.24 1201.71 1208.89 1221.42 1236.54 1258.91 1312.68 1320.15 1344.91 1374.15 1380.80 1414.85 1485.19 1508.15 1543.29 1550.71 1556.97 1564.05 1582.95 1629.70 1642.79 1664.27 1669.80 1677.19 1683.97 1742.89 1746.46 1761.29 1772.50 1788.78 1827.08 1847.93 1864.29 1890.15 1901.96 1958.43 1966.41 1989.20 1996.46 1999.82 2028.95 2036.29 2051.78 2070.09 2075.79 2142.51 2154.13 2155.51 2174.29 2182.48 2194.11 2200.80 2202.64 2232.05 2290.07 2375.92 2406.01 2494.46 2650.79 4223.77 4233.70 4386.59 4402.56 4429.87 4437.52 4501.95 4520.38 4542.16 4551.43 4605.15 4656.08 4656.97 4674.81 4699.01 4703.93 5042.02 5331.01 Zero-point correction= 0.338524 (Hartree/Particle) Thermal correction to Energy= 0.358936 Thermal correction to Enthalpy= 0.359880 Thermal correction to Gibbs Free Energy= 0.288248 Sum of electronic and zero-point Energies= -1148.039178 Sum of electronic and thermal Energies= -1148.018767 Sum of electronic and thermal Enthalpies= -1148.017823 Sum of electronic and thermal Free Energies= -1148.089454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 225.236 80.225 150.761 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.287 Rotational 0.889 2.981 35.125 Vibrational 223.458 74.263 72.349 Vibration 1 0.593 1.985 6.123 Vibration 2 0.594 1.983 5.739 Vibration 3 0.595 1.979 4.976 Vibration 4 0.596 1.977 4.758 Vibration 5 0.599 1.965 4.000 Vibration 6 0.600 1.961 3.835 Vibration 7 0.602 1.955 3.623 Vibration 8 0.609 1.933 3.106 Vibration 9 0.617 1.908 2.734 Vibration 10 0.626 1.878 2.424 Vibration 11 0.629 1.868 2.338 Vibration 12 0.645 1.816 1.988 Vibration 13 0.657 1.780 1.805 Vibration 14 0.663 1.762 1.728 Vibration 15 0.672 1.735 1.620 Vibration 16 0.681 1.708 1.525 Vibration 17 0.699 1.656 1.366 Vibration 18 0.727 1.576 1.169 Vibration 19 0.729 1.571 1.157 Vibration 20 0.740 1.541 1.094 Vibration 21 0.748 1.517 1.047 Vibration 22 0.767 1.467 0.958 Vibration 23 0.778 1.439 0.911 Vibration 24 0.800 1.382 0.825 Vibration 25 0.812 1.354 0.786 Vibration 26 0.831 1.306 0.725 Vibration 27 0.838 1.291 0.705 Vibration 28 0.849 1.265 0.675 Vibration 29 0.892 1.169 0.572 Vibration 30 0.905 1.140 0.544 Vibration 31 0.917 1.116 0.522 Vibration 32 0.945 1.058 0.472 Vibration 33 0.963 1.023 0.442 Vibration 34 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.260149-132 -132.584779 -305.287735 Total V=0 0.133446D+24 23.125306 53.247984 Vib (Bot) 0.103690-147 -147.984265 -340.746362 Vib (Bot) 1 0.800292D+01 0.903248 2.079806 Vib (Bot) 2 0.659487D+01 0.819206 1.886292 Vib (Bot) 3 0.448179D+01 0.651452 1.500023 Vib (Bot) 4 0.401250D+01 0.603415 1.389415 Vib (Bot) 5 0.272380D+01 0.435175 1.002027 Vib (Bot) 6 0.250065D+01 0.398053 0.916551 Vib (Bot) 7 0.224125D+01 0.350491 0.807035 Vib (Bot) 8 0.170816D+01 0.232528 0.535417 Vib (Bot) 9 0.139825D+01 0.145586 0.335223 Vib (Bot) 10 0.117765D+01 0.071014 0.163517 Vib (Bot) 11 0.112211D+01 0.050035 0.115210 Vib (Bot) 12 0.914710D+00 -0.038717 -0.089148 Vib (Bot) 13 0.818056D+00 -0.087217 -0.200825 Vib (Bot) 14 0.779583D+00 -0.108138 -0.248996 Vib (Bot) 15 0.726933D+00 -0.138505 -0.318920 Vib (Bot) 16 0.682617D+00 -0.165823 -0.381822 Vib (Bot) 17 0.611375D+00 -0.213693 -0.492045 Vib (Bot) 18 0.528149D+00 -0.277244 -0.638377 Vib (Bot) 19 0.523221D+00 -0.281315 -0.647752 Vib (Bot) 20 0.497646D+00 -0.303080 -0.697866 Vib (Bot) 21 0.479004D+00 -0.319661 -0.736047 Vib (Bot) 22 0.443734D+00 -0.352877 -0.812530 Vib (Bot) 23 0.425255D+00 -0.371351 -0.855067 Vib (Bot) 24 0.392351D+00 -0.406325 -0.935597 Vib (Bot) 25 0.377393D+00 -0.423206 -0.974468 Vib (Bot) 26 0.353968D+00 -0.451037 -1.038550 Vib (Bot) 27 0.346682D+00 -0.460068 -1.059347 Vib (Bot) 28 0.335132D+00 -0.474784 -1.093230 Vib (Bot) 29 0.296106D+00 -0.528552 -1.217037 Vib (Bot) 30 0.285330D+00 -0.544653 -1.254110 Vib (Bot) 31 0.276736D+00 -0.557935 -1.284693 Vib (Bot) 32 0.257377D+00 -0.589431 -1.357214 Vib (Bot) 33 0.245952D+00 -0.609150 -1.402619 Vib (Bot) 34 0.236549D+00 -0.626080 -1.441602 Vib (V=0) 0.531887D+08 7.725820 17.789357 Vib (V=0) 1 0.851852D+01 0.930364 2.142243 Vib (V=0) 2 0.711380D+01 0.852101 1.962036 Vib (V=0) 3 0.500959D+01 0.699803 1.611355 Vib (V=0) 4 0.454353D+01 0.657394 1.513705 Vib (V=0) 5 0.326931D+01 0.514456 1.184579 Vib (V=0) 6 0.305015D+01 0.484321 1.115190 Vib (V=0) 7 0.279635D+01 0.446591 1.028314 Vib (V=0) 8 0.227983D+01 0.357903 0.824103 Vib (V=0) 9 0.198496D+01 0.297752 0.685600 Vib (V=0) 10 0.177939D+01 0.250272 0.576273 Vib (V=0) 11 0.172847D+01 0.237661 0.547234 Vib (V=0) 12 0.154245D+01 0.188210 0.433370 Vib (V=0) 13 0.145876D+01 0.163983 0.377585 Vib (V=0) 14 0.142615D+01 0.154165 0.354977 Vib (V=0) 15 0.138229D+01 0.140599 0.323740 Vib (V=0) 16 0.134615D+01 0.129093 0.297247 Vib (V=0) 17 0.128980D+01 0.110521 0.254485 Vib (V=0) 18 0.122728D+01 0.088945 0.204803 Vib (V=0) 19 0.122371D+01 0.087679 0.201889 Vib (V=0) 20 0.120544D+01 0.081147 0.186848 Vib (V=0) 21 0.119242D+01 0.076429 0.175984 Vib (V=0) 22 0.116851D+01 0.067631 0.155726 Vib (V=0) 23 0.115639D+01 0.063102 0.145299 Vib (V=0) 24 0.113556D+01 0.055211 0.127128 Vib (V=0) 25 0.112644D+01 0.051708 0.119061 Vib (V=0) 26 0.111261D+01 0.046344 0.106710 Vib (V=0) 27 0.110843D+01 0.044709 0.102946 Vib (V=0) 28 0.110192D+01 0.042152 0.097059 Vib (V=0) 29 0.108110D+01 0.033866 0.077980 Vib (V=0) 30 0.107568D+01 0.031685 0.072957 Vib (V=0) 31 0.107147D+01 0.029982 0.069035 Vib (V=0) 32 0.106235D+01 0.026270 0.060488 Vib (V=0) 33 0.105722D+01 0.024165 0.055641 Vib (V=0) 34 0.105313D+01 0.022483 0.051769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.236842D+09 8.374459 19.282905 Rotational 0.105932D+08 7.025027 16.175722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006772 -0.000024743 0.000009545 2 6 0.000009199 0.000021083 -0.000009006 3 6 -0.000012240 0.000011666 0.000001308 4 1 -0.000000234 -0.000002563 -0.000000748 5 1 0.000009021 -0.000007302 -0.000001399 6 1 -0.000008596 -0.000008110 0.000005535 7 1 0.000008775 -0.000006334 -0.000003222 8 7 -0.000001613 0.000010982 -0.000017062 9 6 -0.000002253 -0.000016973 0.000014789 10 6 -0.000005131 0.000023953 -0.000012791 11 6 0.000011826 -0.000013102 0.000017201 12 6 0.000004439 0.000007976 -0.000004168 13 6 -0.000007402 0.000003897 0.000006286 14 6 -0.000007616 0.000005326 -0.000001943 15 6 0.000003713 -0.000001081 0.000003148 16 6 0.000000180 -0.000009595 0.000001001 17 6 0.000001672 -0.000004719 0.000006669 18 1 0.000001732 0.000002887 -0.000001032 19 7 -0.000003779 -0.000008539 0.000001482 20 6 0.000000287 0.000001444 -0.000002909 21 1 -0.000000362 -0.000002777 0.000000262 22 1 0.000001682 -0.000004404 0.000000860 23 6 0.000003271 -0.000003409 -0.000000778 24 1 0.000000979 -0.000000629 -0.000001955 25 1 0.000001792 -0.000002849 -0.000002910 26 7 -0.000000719 -0.000002541 0.000000330 27 6 0.000001309 -0.000000020 -0.000002695 28 6 0.000001261 -0.000001559 0.000002642 29 1 -0.000000406 -0.000002916 0.000001447 30 1 -0.000000461 -0.000001694 0.000000341 31 1 0.000000171 0.000000094 -0.000000506 32 1 -0.000000060 -0.000000107 -0.000000314 33 1 0.000001532 -0.000002199 -0.000002601 34 9 0.000002861 0.000000136 0.000003926 35 1 -0.000000847 0.000001155 0.000002597 36 8 -0.000010734 0.000012682 -0.000012877 37 6 -0.000004730 -0.000004874 0.000024352 38 8 0.000000640 0.000008911 -0.000007769 39 8 0.000002303 0.000008083 -0.000005489 40 1 0.000000526 0.000003915 -0.000000137 41 1 -0.000003898 0.000002673 -0.000003936 42 1 -0.000004863 0.000006176 -0.000007474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024743 RMS 0.000007263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018814 RMS 0.000003307 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 --- 0.00129 0.00327 0.00531 0.00555 0.00698 Eigenvalues --- 0.00742 0.00779 0.01025 0.01341 0.01389 Eigenvalues --- 0.01468 0.01598 0.01629 0.01671 0.01727 Eigenvalues --- 0.01833 0.01892 0.01990 0.02018 0.02139 Eigenvalues --- 0.02218 0.02359 0.02509 0.02616 0.02644 Eigenvalues --- 0.02755 0.03291 0.03312 0.03548 0.03763 Eigenvalues --- 0.04045 0.04437 0.04473 0.04554 0.04664 Eigenvalues --- 0.05063 0.05977 0.06048 0.06253 0.06309 Eigenvalues --- 0.06637 0.06649 0.07514 0.07750 0.08157 Eigenvalues --- 0.08599 0.08767 0.08947 0.09030 0.09562 Eigenvalues --- 0.10535 0.11252 0.12055 0.12368 0.13043 Eigenvalues --- 0.15266 0.16219 0.16462 0.17509 0.17944 Eigenvalues --- 0.18057 0.18718 0.19145 0.19502 0.20033 Eigenvalues --- 0.20447 0.20608 0.21298 0.21534 0.22636 Eigenvalues --- 0.24001 0.24295 0.24407 0.24925 0.25525 Eigenvalues --- 0.26453 0.26696 0.27189 0.27500 0.27796 Eigenvalues --- 0.28021 0.28849 0.30421 0.30820 0.31651 Eigenvalues --- 0.32737 0.32934 0.33615 0.33679 0.33956 Eigenvalues --- 0.34378 0.34538 0.34715 0.34837 0.35413 Eigenvalues --- 0.35850 0.35887 0.36032 0.36408 0.36514 Eigenvalues --- 0.36632 0.36899 0.37001 0.38048 0.38265 Eigenvalues --- 0.38735 0.39189 0.41521 0.43488 0.43881 Eigenvalues --- 0.44833 0.46626 0.48588 0.49725 0.50099 Eigenvalues --- 0.52547 0.53142 0.53445 0.80397 0.88958 Angle between quadratic step and forces= 64.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031937 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85331 0.00000 0.00000 0.00001 0.00001 2.85331 R2 2.84632 0.00000 0.00000 0.00000 0.00000 2.84631 R3 2.73717 0.00001 0.00000 0.00006 0.00006 2.73723 R4 2.05857 0.00000 0.00000 -0.00001 -0.00001 2.05856 R5 2.84616 -0.00001 0.00000 -0.00004 -0.00004 2.84612 R6 2.05174 0.00000 0.00000 0.00000 0.00000 2.05173 R7 2.05314 0.00000 0.00000 0.00001 0.00001 2.05315 R8 2.05191 0.00000 0.00000 0.00001 0.00001 2.05192 R9 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R10 2.57065 -0.00001 0.00000 -0.00003 -0.00003 2.57062 R11 2.66227 0.00000 0.00000 0.00000 0.00000 2.66227 R12 2.59134 0.00002 0.00000 0.00005 0.00005 2.59139 R13 2.04374 0.00000 0.00000 -0.00001 -0.00001 2.04373 R14 2.78323 0.00000 0.00000 -0.00002 -0.00002 2.78321 R15 2.79238 0.00000 0.00000 -0.00002 -0.00002 2.79236 R16 2.80591 0.00000 0.00000 0.00001 0.00001 2.80592 R17 2.32062 0.00002 0.00000 0.00003 0.00003 2.32065 R18 2.65266 0.00001 0.00000 0.00002 0.00002 2.65268 R19 2.65892 0.00001 0.00000 0.00002 0.00002 2.65894 R20 2.59150 0.00000 0.00000 0.00000 0.00000 2.59150 R21 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R22 2.68606 0.00001 0.00000 0.00002 0.00002 2.68608 R23 2.56458 0.00000 0.00000 -0.00001 -0.00001 2.56456 R24 2.65441 0.00000 0.00000 0.00000 0.00000 2.65441 R25 2.63332 0.00001 0.00000 0.00001 0.00001 2.63333 R26 2.65423 0.00000 0.00000 0.00001 0.00001 2.65424 R27 2.04033 0.00000 0.00000 -0.00001 -0.00001 2.04032 R28 2.76503 0.00000 0.00000 -0.00002 -0.00002 2.76501 R29 2.78433 0.00000 0.00000 -0.00001 -0.00001 2.78431 R30 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R31 2.07459 0.00000 0.00000 0.00000 0.00000 2.07460 R32 2.90115 0.00000 0.00000 0.00000 0.00000 2.90116 R33 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 R34 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R35 2.76591 0.00000 0.00000 0.00001 0.00001 2.76592 R36 2.76850 0.00000 0.00000 0.00001 0.00001 2.76851 R37 1.92248 0.00000 0.00000 0.00000 0.00000 1.92248 R38 2.89793 0.00000 0.00000 0.00000 0.00000 2.89793 R39 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 R40 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 R41 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R42 2.07352 0.00000 0.00000 0.00000 0.00000 2.07352 R43 2.28730 0.00001 0.00000 0.00002 0.00002 2.28732 R44 2.60261 0.00000 0.00000 0.00000 0.00000 2.60261 R45 1.84129 0.00000 0.00000 0.00000 0.00000 1.84130 A1 2.09068 0.00000 0.00000 -0.00006 -0.00006 2.09062 A2 2.04238 0.00000 0.00000 0.00010 0.00010 2.04248 A3 2.08862 0.00001 0.00000 -0.00003 -0.00003 2.08860 A4 2.04338 0.00000 0.00000 0.00012 0.00012 2.04350 A5 1.97966 0.00000 0.00000 -0.00008 -0.00008 1.97958 A6 2.04273 0.00001 0.00000 0.00010 0.00010 2.04283 A7 2.05708 -0.00001 0.00000 -0.00007 -0.00007 2.05701 A8 2.04646 0.00001 0.00000 0.00023 0.00023 2.04669 A9 2.07979 -0.00001 0.00000 -0.00020 -0.00020 2.07959 A10 2.00315 0.00000 0.00000 -0.00003 -0.00003 2.00312 A11 2.04620 -0.00001 0.00000 -0.00007 -0.00007 2.04614 A12 2.06354 0.00001 0.00000 0.00013 0.00013 2.06367 A13 2.07946 0.00000 0.00000 -0.00014 -0.00014 2.07931 A14 2.04674 0.00000 0.00000 0.00018 0.00018 2.04692 A15 1.99587 0.00000 0.00000 -0.00006 -0.00006 1.99581 A16 2.08527 0.00000 0.00000 0.00003 0.00003 2.08530 A17 2.10377 0.00000 0.00000 -0.00002 -0.00002 2.10374 A18 2.08951 0.00000 0.00000 0.00002 0.00002 2.08953 A19 2.18279 0.00000 0.00000 0.00002 0.00002 2.18280 A20 2.00283 0.00000 0.00000 0.00002 0.00002 2.00285 A21 2.09756 0.00000 0.00000 -0.00003 -0.00003 2.09752 A22 2.09237 -0.00001 0.00000 -0.00002 -0.00002 2.09235 A23 2.07384 0.00000 0.00000 -0.00002 -0.00002 2.07383 A24 2.11696 0.00000 0.00000 0.00003 0.00003 2.11699 A25 1.98175 0.00000 0.00000 0.00002 0.00002 1.98177 A26 2.18641 0.00000 0.00000 0.00001 0.00001 2.18642 A27 2.11501 0.00000 0.00000 -0.00003 -0.00003 2.11498 A28 2.07363 0.00000 0.00000 0.00000 0.00000 2.07363 A29 2.15037 0.00000 0.00000 0.00001 0.00001 2.15038 A30 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05917 A31 2.10884 0.00000 0.00000 0.00000 0.00000 2.10884 A32 2.06821 0.00000 0.00000 -0.00001 -0.00001 2.06820 A33 2.10578 0.00000 0.00000 0.00001 0.00001 2.10579 A34 2.14312 0.00000 0.00000 0.00000 0.00000 2.14312 A35 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 A36 2.07375 0.00000 0.00000 -0.00001 -0.00001 2.07374 A37 2.02379 0.00000 0.00000 0.00001 0.00001 2.02380 A38 2.10889 0.00000 0.00000 -0.00001 -0.00001 2.10888 A39 2.14857 0.00000 0.00000 0.00000 0.00000 2.14857 A40 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A41 2.07943 0.00000 0.00000 0.00001 0.00001 2.07945 A42 2.07820 0.00000 0.00000 0.00000 0.00000 2.07820 A43 2.06719 0.00000 0.00000 -0.00001 -0.00001 2.06718 A44 2.11066 0.00000 0.00000 0.00000 0.00000 2.11066 A45 2.10507 0.00000 0.00000 0.00001 0.00001 2.10508 A46 2.10676 0.00000 0.00000 0.00002 0.00002 2.10677 A47 2.11007 0.00000 0.00000 0.00002 0.00002 2.11010 A48 1.93536 0.00000 0.00000 0.00003 0.00003 1.93539 A49 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A50 1.86962 0.00000 0.00000 0.00002 0.00002 1.86963 A51 1.96090 0.00000 0.00000 0.00000 0.00000 1.96090 A52 1.87827 0.00000 0.00000 -0.00001 -0.00001 1.87826 A53 1.95105 0.00000 0.00000 0.00000 0.00000 1.95105 A54 1.88388 0.00000 0.00000 -0.00001 -0.00001 1.88387 A55 1.90918 0.00000 0.00000 0.00000 0.00000 1.90918 A56 1.91367 0.00000 0.00000 0.00001 0.00001 1.91368 A57 1.88860 0.00000 0.00000 -0.00001 -0.00001 1.88859 A58 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A59 1.97052 0.00000 0.00000 0.00000 0.00000 1.97052 A60 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A61 1.94668 0.00000 0.00000 -0.00001 -0.00001 1.94667 A62 1.92049 0.00000 0.00000 0.00000 0.00000 1.92049 A63 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A64 1.90804 0.00000 0.00000 0.00001 0.00001 1.90805 A65 1.97197 0.00000 0.00000 0.00000 0.00000 1.97196 A66 1.89768 0.00000 0.00000 0.00000 0.00000 1.89768 A67 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A68 1.90885 0.00000 0.00000 -0.00001 -0.00001 1.90884 A69 1.88016 0.00000 0.00000 0.00001 0.00001 1.88017 A70 1.93485 0.00000 0.00000 0.00000 0.00000 1.93485 A71 1.91963 0.00000 0.00000 0.00000 0.00000 1.91963 A72 1.88368 0.00000 0.00000 0.00002 0.00002 1.88371 A73 1.93228 0.00000 0.00000 -0.00002 -0.00002 1.93226 A74 1.90200 0.00000 0.00000 0.00001 0.00001 1.90201 A75 1.89009 0.00000 0.00000 -0.00001 -0.00001 1.89008 A76 2.21833 0.00000 0.00000 0.00000 0.00000 2.21833 A77 1.95809 0.00001 0.00000 0.00004 0.00004 1.95813 A78 2.10675 -0.00001 0.00000 -0.00003 -0.00003 2.10672 A79 1.82178 0.00000 0.00000 0.00000 0.00000 1.82178 D1 -0.03056 0.00000 0.00000 0.00025 0.00025 -0.03031 D2 2.47075 0.00000 0.00000 0.00022 0.00022 2.47097 D3 -2.53892 0.00001 0.00000 0.00033 0.00033 -2.53860 D4 -0.03761 0.00001 0.00000 0.00030 0.00030 -0.03731 D5 -2.46165 0.00000 0.00000 -0.00021 -0.00021 -2.46186 D6 0.04120 0.00000 0.00000 -0.00024 -0.00024 0.04097 D7 0.04500 0.00000 0.00000 -0.00020 -0.00020 0.04480 D8 2.54785 0.00000 0.00000 -0.00023 -0.00023 2.54762 D9 1.99309 0.00000 0.00000 -0.00026 -0.00026 1.99284 D10 -1.25211 0.00000 0.00000 -0.00003 -0.00003 -1.25214 D11 0.76779 0.00000 0.00000 -0.00020 -0.00020 0.76758 D12 -2.47742 0.00000 0.00000 0.00003 0.00003 -2.47739 D13 -1.76052 0.00000 0.00000 -0.00027 -0.00027 -1.76079 D14 1.27747 0.00000 0.00000 -0.00005 -0.00005 1.27742 D15 2.55634 0.00000 0.00000 0.00000 0.00000 2.55634 D16 0.02653 0.00000 0.00000 0.00006 0.00006 0.02659 D17 0.01143 0.00000 0.00000 0.00001 0.00001 0.01145 D18 -2.51838 0.00000 0.00000 0.00008 0.00008 -2.51830 D19 3.10303 0.00000 0.00000 0.00003 0.00003 3.10307 D20 -0.04347 0.00000 0.00000 0.00008 0.00008 -0.04339 D21 0.06419 0.00000 0.00000 -0.00019 -0.00019 0.06400 D22 -3.08231 0.00000 0.00000 -0.00014 -0.00014 -3.08245 D23 -3.10305 0.00000 0.00000 0.00004 0.00004 -3.10301 D24 0.01386 0.00000 0.00000 0.00001 0.00001 0.01387 D25 -0.06532 0.00000 0.00000 0.00027 0.00027 -0.06505 D26 3.05159 0.00000 0.00000 0.00024 0.00024 3.05183 D27 -0.00948 0.00000 0.00000 -0.00023 -0.00023 -0.00971 D28 3.13805 0.00000 0.00000 -0.00012 -0.00012 3.13793 D29 3.13727 0.00000 0.00000 -0.00028 -0.00028 3.13699 D30 0.00161 0.00000 0.00000 -0.00017 -0.00017 0.00144 D31 -0.03754 0.00000 0.00000 0.00051 0.00051 -0.03703 D32 3.11125 0.00001 0.00000 0.00057 0.00057 3.11182 D33 3.09797 0.00000 0.00000 0.00040 0.00040 3.09837 D34 -0.03642 0.00000 0.00000 0.00046 0.00046 -0.03596 D35 3.06899 0.00000 0.00000 -0.00021 -0.00021 3.06878 D36 -0.06950 0.00000 0.00000 -0.00019 -0.00019 -0.06969 D37 -0.06658 0.00000 0.00000 -0.00010 -0.00010 -0.06668 D38 3.07811 0.00000 0.00000 -0.00008 -0.00008 3.07804 D39 -3.10531 0.00000 0.00000 -0.00039 -0.00039 -3.10569 D40 0.03349 0.00000 0.00000 -0.00044 -0.00044 0.03305 D41 0.02941 0.00000 0.00000 -0.00044 -0.00044 0.02897 D42 -3.11498 0.00000 0.00000 -0.00050 -0.00050 -3.11548 D43 3.13278 0.00000 0.00000 -0.00006 -0.00006 3.13272 D44 -0.03723 0.00000 0.00000 -0.00002 -0.00002 -0.03725 D45 -0.00616 0.00000 0.00000 -0.00001 -0.00001 -0.00617 D46 3.10701 0.00000 0.00000 0.00003 0.00003 3.10704 D47 0.01656 0.00000 0.00000 0.00007 0.00007 0.01663 D48 -3.10043 0.00000 0.00000 0.00010 0.00010 -3.10034 D49 -3.12781 0.00000 0.00000 0.00001 0.00001 -3.12779 D50 0.03838 0.00000 0.00000 0.00004 0.00004 0.03843 D51 -0.03419 0.00000 0.00000 -0.00002 -0.00002 -0.03420 D52 3.08997 0.00000 0.00000 -0.00004 -0.00004 3.08993 D53 3.13644 0.00000 0.00000 -0.00006 -0.00006 3.13638 D54 -0.02259 0.00000 0.00000 -0.00007 -0.00007 -0.02267 D55 0.04003 0.00000 0.00000 0.00001 0.00001 0.04004 D56 3.11681 0.00000 0.00000 0.00002 0.00002 3.11683 D57 -3.08405 0.00000 0.00000 0.00003 0.00003 -3.08403 D58 -0.00727 0.00000 0.00000 0.00004 0.00004 -0.00723 D59 -0.00677 0.00000 0.00000 0.00003 0.00003 -0.00674 D60 -3.12032 0.00000 0.00000 -0.00005 -0.00005 -3.12037 D61 -3.08192 0.00000 0.00000 0.00002 0.00002 -3.08191 D62 0.08771 0.00000 0.00000 -0.00006 -0.00006 0.08764 D63 -2.86977 0.00000 0.00000 0.00016 0.00016 -2.86961 D64 0.84767 0.00000 0.00000 0.00002 0.00002 0.84769 D65 0.20225 0.00000 0.00000 0.00018 0.00018 0.20243 D66 -2.36349 0.00000 0.00000 0.00003 0.00003 -2.36346 D67 3.13479 0.00000 0.00000 -0.00003 -0.00003 3.13477 D68 -0.03202 0.00000 0.00000 -0.00005 -0.00005 -0.03207 D69 -0.03482 0.00000 0.00000 0.00005 0.00005 -0.03476 D70 3.08156 0.00000 0.00000 0.00002 0.00002 3.08158 D71 0.52966 0.00000 0.00000 -0.00014 -0.00014 0.52952 D72 2.56428 0.00000 0.00000 -0.00014 -0.00014 2.56414 D73 -1.65302 0.00000 0.00000 -0.00014 -0.00014 -1.65316 D74 -3.13569 0.00000 0.00000 -0.00001 -0.00001 -3.13570 D75 -1.10107 0.00000 0.00000 -0.00001 -0.00001 -1.10108 D76 0.96482 0.00000 0.00000 -0.00001 -0.00001 0.96481 D77 1.66089 0.00000 0.00000 0.00017 0.00017 1.66105 D78 -0.48190 0.00000 0.00000 0.00020 0.00020 -0.48171 D79 -2.54054 0.00000 0.00000 0.00019 0.00019 -2.54034 D80 -0.95581 0.00000 0.00000 0.00004 0.00004 -0.95577 D81 -3.09860 0.00000 0.00000 0.00007 0.00007 -3.09853 D82 1.12596 0.00000 0.00000 0.00006 0.00006 1.12602 D83 1.16335 0.00000 0.00000 -0.00002 -0.00002 1.16333 D84 -3.06064 0.00000 0.00000 -0.00001 -0.00001 -3.06065 D85 -0.98989 0.00000 0.00000 -0.00001 -0.00001 -0.98991 D86 -1.00005 0.00000 0.00000 -0.00002 -0.00002 -1.00007 D87 1.05915 0.00000 0.00000 -0.00002 -0.00002 1.05914 D88 3.12990 0.00000 0.00000 -0.00002 -0.00002 3.12988 D89 -3.06238 0.00000 0.00000 -0.00001 -0.00001 -3.06238 D90 -1.00318 0.00000 0.00000 0.00000 0.00000 -1.00318 D91 1.06757 0.00000 0.00000 0.00000 0.00000 1.06757 D92 1.03739 0.00000 0.00000 0.00003 0.00003 1.03742 D93 -3.10912 0.00000 0.00000 0.00001 0.00001 -3.10911 D94 -1.07831 0.00000 0.00000 0.00004 0.00004 -1.07827 D95 1.05836 0.00000 0.00000 0.00003 0.00003 1.05839 D96 3.11645 0.00000 0.00000 0.00003 0.00003 3.11648 D97 -1.03007 0.00000 0.00000 0.00002 0.00002 -1.03005 D98 -1.05450 0.00000 0.00000 -0.00001 -0.00001 -1.05452 D99 1.05947 0.00000 0.00000 -0.00001 -0.00001 1.05945 D100 -3.13737 0.00000 0.00000 -0.00001 -0.00001 -3.13738 D101 3.09211 0.00000 0.00000 0.00000 0.00000 3.09211 D102 -1.07711 0.00000 0.00000 0.00000 0.00000 -1.07711 D103 1.00924 0.00000 0.00000 0.00001 0.00001 1.00925 D104 0.99385 0.00000 0.00000 -0.00003 -0.00003 0.99382 D105 3.12929 0.00000 0.00000 -0.00004 -0.00004 3.12925 D106 -1.07687 0.00000 0.00000 -0.00006 -0.00006 -1.07693 D107 -1.16542 0.00000 0.00000 -0.00003 -0.00003 -1.16545 D108 0.97002 0.00000 0.00000 -0.00004 -0.00004 0.96998 D109 3.04705 0.00000 0.00000 -0.00006 -0.00006 3.04698 D110 3.06980 0.00000 0.00000 -0.00003 -0.00003 3.06977 D111 -1.07795 0.00000 0.00000 -0.00004 -0.00004 -1.07799 D112 0.99908 0.00000 0.00000 -0.00006 -0.00006 0.99902 D113 3.12705 0.00000 0.00000 -0.00007 -0.00007 3.12698 D114 -0.01167 0.00000 0.00000 -0.00004 -0.00004 -0.01171 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-2.030132D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5062 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4484 -DE/DX = 0.0 ! ! R4 R(1,42) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5061 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0857 -DE/DX = 0.0 ! ! R7 R(2,7) 1.0865 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0858 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,9) 1.3603 -DE/DX = 0.0 ! ! R11 R(8,17) 1.4088 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3713 -DE/DX = 0.0 ! ! R13 R(9,41) 1.0815 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4728 -DE/DX = 0.0 ! ! R15 R(10,37) 1.4777 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4848 -DE/DX = 0.0 ! ! R17 R(11,36) 1.228 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4037 -DE/DX = 0.0 ! ! R19 R(12,17) 1.407 -DE/DX = 0.0 ! ! R20 R(13,14) 1.3714 -DE/DX = 0.0 ! ! R21 R(13,35) 1.0846 -DE/DX = 0.0 ! ! R22 R(14,15) 1.4214 -DE/DX = 0.0 ! ! R23 R(14,34) 1.3571 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4047 -DE/DX = 0.0 ! ! R25 R(15,19) 1.3935 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4046 -DE/DX = 0.0 ! ! R27 R(16,18) 1.0797 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4632 -DE/DX = 0.0 ! ! R29 R(19,28) 1.4734 -DE/DX = 0.0 ! ! R30 R(20,21) 1.0924 -DE/DX = 0.0 ! ! R31 R(20,22) 1.0978 -DE/DX = 0.0 ! ! R32 R(20,23) 1.5352 -DE/DX = 0.0 ! ! R33 R(23,24) 1.1073 -DE/DX = 0.0 ! ! R34 R(23,25) 1.0966 -DE/DX = 0.0 ! ! R35 R(23,26) 1.4637 -DE/DX = 0.0 ! ! R36 R(26,27) 1.465 -DE/DX = 0.0 ! ! R37 R(26,33) 1.0173 -DE/DX = 0.0 ! ! R38 R(27,28) 1.5335 -DE/DX = 0.0 ! ! R39 R(27,31) 1.1074 -DE/DX = 0.0 ! ! R40 R(27,32) 1.0963 -DE/DX = 0.0 ! ! R41 R(28,29) 1.0871 -DE/DX = 0.0 ! ! R42 R(28,30) 1.0973 -DE/DX = 0.0 ! ! R43 R(37,38) 1.2104 -DE/DX = 0.0 ! ! R44 R(37,39) 1.3772 -DE/DX = 0.0 ! ! R45 R(39,40) 0.9744 -DE/DX = 0.0 ! ! A1 A(2,1,8) 119.7871 -DE/DX = 0.0 ! ! A2 A(2,1,42) 117.0197 -DE/DX = 0.0 ! ! A3 A(3,1,8) 119.6694 -DE/DX = 0.0 ! ! A4 A(3,1,42) 117.0769 -DE/DX = 0.0 ! ! A5 A(8,1,42) 113.4261 -DE/DX = 0.0 ! ! A6 A(1,2,6) 117.0401 -DE/DX = 0.0 ! ! A7 A(1,2,7) 117.8618 -DE/DX = 0.0 ! ! A8 A(3,2,6) 117.2536 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.163 -DE/DX = 0.0 ! ! A10 A(6,2,7) 114.772 -DE/DX = 0.0 ! ! A11 A(1,3,4) 117.2387 -DE/DX = 0.0 ! ! A12 A(1,3,5) 118.2321 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.144 -DE/DX = 0.0 ! ! A14 A(2,3,5) 117.2695 -DE/DX = 0.0 ! ! A15 A(4,3,5) 114.3551 -DE/DX = 0.0 ! ! A16 A(1,8,9) 119.4773 -DE/DX = 0.0 ! ! A17 A(1,8,17) 120.5369 -DE/DX = 0.0 ! ! A18 A(9,8,17) 119.7201 -DE/DX = 0.0 ! ! A19 A(8,9,10) 125.0644 -DE/DX = 0.0 ! ! A20 A(8,9,41) 114.7539 -DE/DX = 0.0 ! ! A21 A(10,9,41) 120.1811 -DE/DX = 0.0 ! ! A22 A(9,10,11) 119.884 -DE/DX = 0.0 ! ! A23 A(9,10,37) 118.8224 -DE/DX = 0.0 ! ! A24 A(11,10,37) 121.2927 -DE/DX = 0.0 ! ! A25 A(10,11,12) 113.5459 -DE/DX = 0.0 ! ! A26 A(10,11,36) 125.2719 -DE/DX = 0.0 ! ! A27 A(12,11,36) 121.1809 -DE/DX = 0.0 ! ! A28 A(11,12,13) 118.8101 -DE/DX = 0.0 ! ! A29 A(11,12,17) 123.2071 -DE/DX = 0.0 ! ! A30 A(13,12,17) 117.9827 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.8277 -DE/DX = 0.0 ! ! A32 A(12,13,35) 118.4997 -DE/DX = 0.0 ! ! A33 A(14,13,35) 120.6523 -DE/DX = 0.0 ! ! A34 A(13,14,15) 122.7916 -DE/DX = 0.0 ! ! A35 A(13,14,34) 118.3839 -DE/DX = 0.0 ! ! A36 A(15,14,34) 118.8171 -DE/DX = 0.0 ! ! A37 A(14,15,16) 115.9545 -DE/DX = 0.0 ! ! A38 A(14,15,19) 120.8306 -DE/DX = 0.0 ! ! A39 A(16,15,19) 123.104 -DE/DX = 0.0 ! ! A40 A(15,16,17) 121.7661 -DE/DX = 0.0 ! ! A41 A(15,16,18) 119.1428 -DE/DX = 0.0 ! ! A42 A(17,16,18) 119.072 -DE/DX = 0.0 ! ! A43 A(8,17,12) 118.4413 -DE/DX = 0.0 ! ! A44 A(8,17,16) 120.9317 -DE/DX = 0.0 ! ! A45 A(12,17,16) 120.6117 -DE/DX = 0.0 ! ! A46 A(15,19,20) 120.7082 -DE/DX = 0.0 ! ! A47 A(15,19,28) 120.8983 -DE/DX = 0.0 ! ! A48 A(20,19,28) 110.8882 -DE/DX = 0.0 ! ! A49 A(19,20,21) 109.7866 -DE/DX = 0.0 ! ! A50 A(19,20,22) 107.1211 -DE/DX = 0.0 ! ! A51 A(19,20,23) 112.3512 -DE/DX = 0.0 ! ! A52 A(21,20,22) 107.6167 -DE/DX = 0.0 ! ! A53 A(21,20,23) 111.7868 -DE/DX = 0.0 ! ! A54 A(22,20,23) 107.9383 -DE/DX = 0.0 ! ! A55 A(20,23,24) 109.3878 -DE/DX = 0.0 ! ! A56 A(20,23,25) 109.6451 -DE/DX = 0.0 ! ! A57 A(20,23,26) 108.2089 -DE/DX = 0.0 ! ! A58 A(24,23,25) 107.7728 -DE/DX = 0.0 ! ! A59 A(24,23,26) 112.9022 -DE/DX = 0.0 ! ! A60 A(25,23,26) 108.8938 -DE/DX = 0.0 ! ! A61 A(23,26,27) 111.5368 -DE/DX = 0.0 ! ! A62 A(23,26,33) 110.036 -DE/DX = 0.0 ! ! A63 A(27,26,33) 110.0453 -DE/DX = 0.0 ! ! A64 A(26,27,28) 109.3228 -DE/DX = 0.0 ! ! A65 A(26,27,31) 112.9854 -DE/DX = 0.0 ! ! A66 A(26,27,32) 108.729 -DE/DX = 0.0 ! ! A67 A(28,27,31) 108.651 -DE/DX = 0.0 ! ! A68 A(28,27,32) 109.369 -DE/DX = 0.0 ! ! A69 A(31,27,32) 107.7254 -DE/DX = 0.0 ! ! A70 A(19,28,27) 110.8589 -DE/DX = 0.0 ! ! A71 A(19,28,29) 109.9865 -DE/DX = 0.0 ! ! A72 A(19,28,30) 107.9271 -DE/DX = 0.0 ! ! A73 A(27,28,29) 110.7116 -DE/DX = 0.0 ! ! A74 A(27,28,30) 108.9767 -DE/DX = 0.0 ! ! A75 A(29,28,30) 108.2939 -DE/DX = 0.0 ! ! A76 A(10,37,38) 127.1012 -DE/DX = 0.0 ! ! A77 A(10,37,39) 112.1905 -DE/DX = 0.0 ! ! A78 A(38,37,39) 120.7081 -DE/DX = 0.0 ! ! A79 A(37,39,40) 104.3802 -DE/DX = 0.0 ! ! D1 D(8,1,2,6) -1.751 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 141.5636 -DE/DX = 0.0 ! ! D3 D(42,1,2,6) -145.4695 -DE/DX = 0.0 ! ! D4 D(42,1,2,7) -2.155 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) -141.0424 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) 2.3608 -DE/DX = 0.0 ! ! D7 D(42,1,3,4) 2.5782 -DE/DX = 0.0 ! ! D8 D(42,1,3,5) 145.9813 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) 114.1958 -DE/DX = 0.0 ! ! D10 D(2,1,8,17) -71.7406 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) 43.9909 -DE/DX = 0.0 ! ! D12 D(3,1,8,17) -141.9455 -DE/DX = 0.0 ! ! D13 D(42,1,8,9) -100.8701 -DE/DX = 0.0 ! ! D14 D(42,1,8,17) 73.1935 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 146.4676 -DE/DX = 0.0 ! ! D16 D(6,2,3,5) 1.5198 -DE/DX = 0.0 ! ! D17 D(7,2,3,4) 0.655 -DE/DX = 0.0 ! ! D18 D(7,2,3,5) -144.2928 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 177.7907 -DE/DX = 0.0 ! ! D20 D(1,8,9,41) -2.4906 -DE/DX = 0.0 ! ! D21 D(17,8,9,10) 3.6781 -DE/DX = 0.0 ! ! D22 D(17,8,9,41) -176.6033 -DE/DX = 0.0 ! ! D23 D(1,8,17,12) -177.7917 -DE/DX = 0.0 ! ! D24 D(1,8,17,16) 0.7941 -DE/DX = 0.0 ! ! D25 D(9,8,17,12) -3.7425 -DE/DX = 0.0 ! ! D26 D(9,8,17,16) 174.8434 -DE/DX = 0.0 ! ! D27 D(8,9,10,11) -0.5431 -DE/DX = 0.0 ! ! D28 D(8,9,10,37) 179.7967 -DE/DX = 0.0 ! ! D29 D(41,9,10,11) 179.7524 -DE/DX = 0.0 ! ! D30 D(41,9,10,37) 0.0923 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) -2.1511 -DE/DX = 0.0 ! ! D32 D(9,10,11,36) 178.2615 -DE/DX = 0.0 ! ! D33 D(37,10,11,12) 177.5004 -DE/DX = 0.0 ! ! D34 D(37,10,11,36) -2.0869 -DE/DX = 0.0 ! ! D35 D(9,10,37,38) 175.8404 -DE/DX = 0.0 ! ! D36 D(9,10,37,39) -3.982 -DE/DX = 0.0 ! ! D37 D(11,10,37,38) -3.8147 -DE/DX = 0.0 ! ! D38 D(11,10,37,39) 176.3628 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) -177.9209 -DE/DX = 0.0 ! ! D40 D(10,11,12,17) 1.9188 -DE/DX = 0.0 ! ! D41 D(36,11,12,13) 1.6853 -DE/DX = 0.0 ! ! D42 D(36,11,12,17) -178.475 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) 179.4952 -DE/DX = 0.0 ! ! D44 D(11,12,13,35) -2.1331 -DE/DX = 0.0 ! ! D45 D(17,12,13,14) -0.353 -DE/DX = 0.0 ! ! D46 D(17,12,13,35) 178.0187 -DE/DX = 0.0 ! ! D47 D(11,12,17,8) 0.9488 -DE/DX = 0.0 ! ! D48 D(11,12,17,16) -177.6417 -DE/DX = 0.0 ! ! D49 D(13,12,17,8) -179.2102 -DE/DX = 0.0 ! ! D50 D(13,12,17,16) 2.1993 -DE/DX = 0.0 ! ! D51 D(12,13,14,15) -1.9587 -DE/DX = 0.0 ! ! D52 D(12,13,14,34) 177.042 -DE/DX = 0.0 ! ! D53 D(35,13,14,15) 179.7047 -DE/DX = 0.0 ! ! D54 D(35,13,14,34) -1.2945 -DE/DX = 0.0 ! ! D55 D(13,14,15,16) 2.2935 -DE/DX = 0.0 ! ! D56 D(13,14,15,19) 178.5803 -DE/DX = 0.0 ! ! D57 D(34,14,15,16) -176.7031 -DE/DX = 0.0 ! ! D58 D(34,14,15,19) -0.4163 -DE/DX = 0.0 ! ! D59 D(14,15,16,17) -0.3877 -DE/DX = 0.0 ! ! D60 D(14,15,16,18) -178.7813 -DE/DX = 0.0 ! ! D61 D(19,15,16,17) -176.5812 -DE/DX = 0.0 ! ! D62 D(19,15,16,18) 5.0252 -DE/DX = 0.0 ! ! D63 D(14,15,19,20) -164.4256 -DE/DX = 0.0 ! ! D64 D(14,15,19,28) 48.5682 -DE/DX = 0.0 ! ! D65 D(16,15,19,20) 11.5883 -DE/DX = 0.0 ! ! D66 D(16,15,19,28) -135.4179 -DE/DX = 0.0 ! ! D67 D(15,16,17,8) 179.6104 -DE/DX = 0.0 ! ! D68 D(15,16,17,12) -1.8344 -DE/DX = 0.0 ! ! D69 D(18,16,17,8) -1.9949 -DE/DX = 0.0 ! ! D70 D(18,16,17,12) 176.5602 -DE/DX = 0.0 ! ! D71 D(15,19,20,21) 30.347 -DE/DX = 0.0 ! ! D72 D(15,19,20,22) 146.9223 -DE/DX = 0.0 ! ! D73 D(15,19,20,23) -94.711 -DE/DX = 0.0 ! ! D74 D(28,19,20,21) -179.6619 -DE/DX = 0.0 ! ! D75 D(28,19,20,22) -63.0867 -DE/DX = 0.0 ! ! D76 D(28,19,20,23) 55.2801 -DE/DX = 0.0 ! ! D77 D(15,19,28,27) 95.1618 -DE/DX = 0.0 ! ! D78 D(15,19,28,29) -27.611 -DE/DX = 0.0 ! ! D79 D(15,19,28,30) -145.562 -DE/DX = 0.0 ! ! D80 D(20,19,28,27) -54.7637 -DE/DX = 0.0 ! ! D81 D(20,19,28,29) -177.5365 -DE/DX = 0.0 ! ! D82 D(20,19,28,30) 64.5125 -DE/DX = 0.0 ! ! D83 D(19,20,23,24) 66.655 -DE/DX = 0.0 ! ! D84 D(19,20,23,25) -175.3616 -DE/DX = 0.0 ! ! D85 D(19,20,23,26) -56.7167 -DE/DX = 0.0 ! ! D86 D(21,20,23,24) -57.2985 -DE/DX = 0.0 ! ! D87 D(21,20,23,25) 60.6849 -DE/DX = 0.0 ! ! D88 D(21,20,23,26) 179.3299 -DE/DX = 0.0 ! ! D89 D(22,20,23,24) -175.4613 -DE/DX = 0.0 ! ! D90 D(22,20,23,25) -57.4779 -DE/DX = 0.0 ! ! D91 D(22,20,23,26) 61.1671 -DE/DX = 0.0 ! ! D92 D(20,23,26,27) 59.4383 -DE/DX = 0.0 ! ! D93 D(20,23,26,33) -178.1396 -DE/DX = 0.0 ! ! D94 D(24,23,26,27) -61.7825 -DE/DX = 0.0 ! ! D95 D(24,23,26,33) 60.6396 -DE/DX = 0.0 ! ! D96 D(25,23,26,27) 178.5594 -DE/DX = 0.0 ! ! D97 D(25,23,26,33) -59.0186 -DE/DX = 0.0 ! ! D98 D(23,26,27,28) -60.4186 -DE/DX = 0.0 ! ! D99 D(23,26,27,31) 60.7029 -DE/DX = 0.0 ! ! D100 D(23,26,27,32) -179.758 -DE/DX = 0.0 ! ! D101 D(33,26,27,28) 177.1647 -DE/DX = 0.0 ! ! D102 D(33,26,27,31) -61.7138 -DE/DX = 0.0 ! ! D103 D(33,26,27,32) 57.8252 -DE/DX = 0.0 ! ! D104 D(26,27,28,19) 56.9435 -DE/DX = 0.0 ! ! D105 D(26,27,28,29) 179.2952 -DE/DX = 0.0 ! ! D106 D(26,27,28,30) -61.6999 -DE/DX = 0.0 ! ! D107 D(31,27,28,19) -66.7737 -DE/DX = 0.0 ! ! D108 D(31,27,28,29) 55.578 -DE/DX = 0.0 ! ! D109 D(31,27,28,30) 174.5829 -DE/DX = 0.0 ! ! D110 D(32,27,28,19) 175.8865 -DE/DX = 0.0 ! ! D111 D(32,27,28,29) -61.7618 -DE/DX = 0.0 ! ! D112 D(32,27,28,30) 57.2431 -DE/DX = 0.0 ! ! D113 D(10,37,39,40) 179.1669 -DE/DX = 0.0 ! ! D114 D(38,37,39,40) -0.6684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C17H18F1N3O3\BESSELMAN\10-Ju n-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq\\C17H18O3N3F ciprofloxacin\\0,1\C,0.,0.,0.\C,0.,0.,1.50990486 5\C,1.3032944555,0.,0.7550345824\H,1.8960235563,-0.9092182083,0.723318 3093\H,1.8874205711,0.9148676218,0.7711618041\H,-0.2886785198,0.922957 7783,2.0034939946\H,-0.317738026,-0.9064533749,2.0176589061\N,-0.41173 97834,1.1877325044,-0.7195592661\C,0.4975675821,1.8626216163,-1.473335 7372\C,0.2238325165,2.9710519938,-2.2328492815\C,-1.1469538647,3.50758 1837,-2.2807050308\C,-2.1237088993,2.7102976575,-1.4964879983\C,-3.472 7843886,3.0981440516,-1.5016594694\C,-4.411523632,2.3857199767,-0.8003 354223\C,-4.0964154579,1.2078333139,-0.0698029562\C,-2.742855601,0.832 5018739,-0.0626835074\C,-1.7658325411,1.5757212447,-0.7452037901\H,-2. 448915856,-0.0653104205,0.4600709251\N,-5.0774678212,0.5318200049,0.65 29437358\C,-4.7104662418,-0.4617115667,1.6624608435\H,-3.7486121396,-0 .1980608903,2.108261384\H,-5.4686132501,-0.4125058004,2.4549373437\C,- 4.7056506875,-1.8904781609,1.1007513138\H,-3.8927868402,-1.9896763421, 0.3553664192\H,-4.5070639613,-2.6039331375,1.9095495561\N,-6.029310289 7,-2.1659726658,0.5401092\C,-6.3688155738,-1.2210271767,-0.5267170862\ C,-6.3768997428,0.2035641799,0.0408659992\H,-6.6146041648,0.9256697217 ,-0.7361929019\H,-7.1449257192,0.2722802583,0.8215004657\H,-5.66246670 3,-1.2587730149,-1.3787976625\H,-7.3666682613,-1.4656703153,-0.9092659 327\H,-6.0665805888,-3.1191586961,0.1865411821\F,-5.6905418298,2.83933 62087,-0.7900347386\H,-3.7527064473,3.9902525683,-2.0513925333\O,-1.49 55410566,4.5082340117,-2.9013588549\C,1.3212422555,3.5997870408,-2.996 9652139\O,1.2360700686,4.5322154911,-3.76401256\O,2.5357169632,2.99727 23783,-2.7544311929\H,3.164359386,3.4847948081,-3.3170411816\H,1.50159 343,1.4622257636,-1.437882525\H,-0.2863550991,-0.9272361571,-0.4948870 791\\Version=EM64L-G09RevD.01\State=1-A\HF=-1148.3777027\RMSD=5.024e-0 9\RMSF=7.263e-06\ZeroPoint=0.3385244\Thermal=0.3589358\Dipole=0.329896 7,-3.4577321,1.9033882\DipoleDeriv=0.1375234,-0.1274083,0.076526,-0.23 94848,0.5970416,-0.2766971,0.039065,-0.1917528,0.2845412,0.0527108,-0. 0021953,0.0771762,0.0610913,0.0327814,0.0061968,0.0894065,-0.0101479,- 0.1069393,-0.1496947,-0.0038265,-0.0208488,-0.0400136,0.0987427,0.0233 956,0.0137813,-0.0008935,0.0780778,-0.0285871,0.0448315,-0.0091646,0.0 819149,-0.0360079,0.0026614,0.0011937,0.0056306,0.0732757,0.0033245,-0 .0152773,0.0059869,-0.0406554,-0.0276891,0.0024724,0.0432147,-0.003429 4,0.1002164,0.0684809,0.0035765,0.0705209,0.0311619,-0.0262675,-0.0294 336,0.0566815,-0.0199717,0.0457824,0.0512162,-0.0260345,0.0560719,-0.0 383867,-0.0405457,0.0618723,0.0349142,0.0470901,-0.0061703,-1.0437307, -0.3500699,0.3931937,-0.0543399,-0.6778423,0.4018356,0.1856755,0.60185 05,-0.7227725,0.1512988,0.357861,-0.3756621,0.4523676,0.8181038,-0.706 9032,-0.3831329,-0.7147305,0.6786131,-0.7597206,0.1159843,0.0615171,-0 .24826,-0.693355,0.5312056,0.3608787,0.4213676,-0.5107168,1.1584517,-0 .1224086,-0.0614788,0.0359725,1.1348667,-0.6124146,-0.2500886,-0.59727 66,0.6465405,-0.5642947,-0.4217398,0.320232,-0.1046909,-0.3463508,0.21 21995,0.1764836,0.2959895,-0.2598036,0.1711218,0.2619916,-0.1885979,-0 .0806599,0.0189405,-0.0438926,0.0096303,-0.140334,-0.0203586,1.1238912 ,-0.3496749,-0.0320954,-0.6800648,-0.057645,0.1904961,0.3043406,0.2552 054,-0.1224408,1.1150016,0.7150611,-0.5565351,0.8344755,0.7033977,-0.4 018185,-0.8551323,-0.5427132,0.4436918,-0.751293,-0.3330325,0.2372262, -0.1332083,-0.1284828,-0.0386624,0.0104596,-0.0748351,-0.1368995,1.080 8861,0.0724453,-0.1338344,-0.0443829,0.1525476,-0.0065793,-0.1461959,- 0.1056707,0.1515341,0.1344014,0.0478411,-0.0016372,0.0332657,-0.012153 7,0.0795644,0.0094897,0.0694819,0.0637876,-1.2609768,-0.6183084,0.3700 609,-0.4399662,-0.7675416,0.1816819,0.6089877,0.4472475,-0.7194804,0.0 401657,-0.1132495,0.0395459,0.1129967,0.4967332,-0.2123557,-0.1699359, -0.2340576,0.4752048,-0.0684805,-0.0237739,-0.1208361,-0.0401381,-0.01 0112,-0.0216954,-0.0626747,-0.0240806,0.0462781,-0.0482505,-0.0023681, 0.1588061,-0.0364742,-0.0453852,0.0508991,0.1265536,0.053996,-0.078738 3,0.5511885,0.1073839,-0.0255038,0.1232911,0.1415072,0.0276724,0.11990 52,0.0040042,0.2617841,-0.2057472,-0.0010266,0.0470188,-0.0129114,0.01 07602,-0.0390321,0.1299668,-0.0249358,-0.1089506,0.0007517,0.0059542,- 0.0463507,-0.0131625,-0.0985773,0.1271359,-0.044161,0.112742,-0.076663 ,-0.6249174,-0.1440422,0.0450443,-0.1052921,-0.3600511,0.1492066,0.054 2711,0.1908477,-0.5151069,0.1380648,-0.110097,0.0395389,-0.0077323,0.3 05418,-0.2527532,-0.0589037,-0.16437,0.4241698,0.8865978,0.331154,-0.0 831969,-0.0431274,0.1097885,0.1986703,0.0499769,0.1479321,0.1948243,0. 0731644,0.0046597,-0.02266,0.0660211,0.0455754,0.0259261,-0.0403401,0. 0436325,-0.007734,-0.1323634,-0.0414245,0.0734508,-0.0625338,0.0194097 ,-0.0232461,0.1293413,-0.0452567,-0.0674974,-0.0642952,0.0216498,0.153 2807,0.0412938,-0.0464378,0.0347132,0.0602639,0.0329566,-0.170667,-0.1 510662,-0.059118,-0.0835917,-0.1114781,-0.030003,0.0091775,-0.0962601, -0.0063778,0.0104111,0.2102276,0.1191932,-0.0811861,0.0046232,0.008841 3,-0.0348196,-0.1322052,-0.151579,0.1486343,-1.2058839,0.1986687,0.094 2449,0.3564384,-0.3033664,0.0120973,0.0030935,0.0196726,-0.1193546,0.1 078796,-0.00146,0.0020773,0.0455387,0.0786154,0.0243632,-0.0451298,0.0 285907,0.1159419,-0.5541773,0.2253291,-0.1283469,-0.0110743,-1.0541531 ,0.4727188,0.0621835,0.4373957,-0.6524723,2.0642648,0.3892311,-0.66089 61,0.153988,1.0668087,-0.6693433,-0.4968321,-0.7364683,1.0117803,-0.73 13998,-0.2338357,0.2615354,-0.1573093,-0.8426939,0.4500121,0.2060181,0 .4742318,-0.7771939,-1.4438072,0.0350074,0.1702101,0.2936994,-0.423160 3,-0.028728,-0.0229241,0.0257968,-0.4014888,0.3740091,0.0290457,-0.029 4011,-0.0639726,0.2379728,0.0933176,0.0479649,0.0730917,0.2572135,0.04 39777,0.0376566,-0.0194792,0.06176,0.0955928,-0.0172769,-0.0372425,-0. 0127129,0.1373078,0.050086,-0.0241543,-0.0719621,0.0194199,-0.1456234, 0.04616,-0.0925826,0.0128408,-0.0681621\Polar=272.0727985,32.0342628,2 08.4092229,-37.9149137,-73.2573583,171.5112138\PG=C01 [X(C17H18F1N3O3) ]\NImag=0\\0.39076546,0.03247555,0.59896957,0.14010705,0.04375402,0.51 704536,-0.01511150,0.00001204,0.03151599,0.33397839,0.00540220,-0.0744 8450,-0.01139767,0.00413740,0.67983618,-0.01928652,-0.00718616,-0.2135 0949,-0.18219996,0.00135158,0.52469962,-0.17534460,-0.00141124,-0.1134 5137,-0.17226979,-0.00237285,0.11556151,0.63912452,-0.01240159,-0.0757 1312,-0.00121970,0.00049431,-0.07765200,-0.00154320,0.00021485,0.67895 525,-0.06213869,-0.00181795,-0.05971463,0.06495213,0.00008492,-0.07047 784,-0.00227938,0.00848712,0.22594426,-0.01102071,0.01291460,0.0017901 6,-0.01078038,0.01292693,-0.00106460,-0.13182952,0.12840440,0.00426667 ,0.14212713,-0.00331538,0.00172478,-0.00105595,-0.00291074,0.00361519, 0.00011787,0.13212115,-0.26400663,-0.00697515,-0.13992060,0.27211491,- 0.00754807,0.02378588,0.00059666,0.00947903,-0.02496518,-0.00117794,0. 00455838,-0.00826963,-0.03744467,-0.00455355,0.00788685,0.03814963,-0. 01112457,-0.01394889,0.00300051,-0.01191136,-0.01307463,-0.00173553,-0 .12944876,-0.12698030,-0.00428837,0.01285578,0.01452757,0.00039098,0.1 3961113,0.00237897,0.00177538,-0.00025711,0.00249248,0.00260446,-0.000 18730,-0.13169700,-0.26587231,-0.00471509,-0.01417871,-0.01642251,-0.0 0053766,0.13929529,0.27544776,-0.01099975,-0.02497745,-0.00269512,0.01 209206,0.02483232,-0.00032731,-0.00344683,-0.00375019,-0.03437246,-0.0 0028972,-0.00040019,-0.00069574,0.00228905,0.00402298,0.03803707,-0.00 087777,-0.01472258,-0.00624597,-0.05658043,0.06371139,0.04060674,-0.00 813412,0.02811592,0.01418841,-0.00247213,-0.00065964,0.00545295,0.0017 7708,0.00000549,-0.00322512,0.06243065,-0.00111881,0.00115954,0.002219 40,0.06527795,-0.26998819,-0.11256033,-0.00143629,0.00295197,0.0020025 1,-0.00048410,0.00054275,0.00054462,-0.00048606,0.00118142,-0.00027550 ,-0.06872992,0.27879470,0.00900750,-0.02528316,-0.01332634,0.03946798, -0.10770887,-0.10403707,0.00025042,0.00112101,-0.00428862,-0.00126148, 0.00010020,0.00012522,0.00118574,-0.00060658,0.00048872,-0.04398896,0. 11926774,0.11131259,-0.00038859,0.01384884,-0.00019572,-0.06342597,-0. 06881454,0.04222991,-0.00697008,-0.02783508,0.01189608,0.00204773,0.00 034110,-0.00312544,-0.00228291,0.00060981,0.00546165,0.00257107,0.0064 3346,-0.00561752,0.06678176,0.00075642,0.00195365,-0.00362742,-0.07013 474,-0.26119753,0.11159592,0.00154355,0.00333671,-0.00237406,0.0002867 3,0.00109410,0.00046913,0.00039359,0.00050745,-0.00037301,-0.00766127, -0.01613136,0.01273160,0.07448381,0.26895790,0.00826804,0.02254351,-0. 00956407,0.04293523,0.10787633,-0.10650945,0.00091223,-0.00117365,-0.0 0497855,0.00101624,0.00053542,0.00078299,-0.00121109,-0.00010859,0.000 07804,-0.00607396,-0.01199462,0.00936811,-0.04736644,-0.11867906,0.113 68351,-0.10521120,0.02868322,-0.00922116,-0.00116266,-0.01641409,0.001 04954,-0.00907262,0.03324289,-0.01402710,-0.00202592,-0.00061211,-0.00 648801,0.00211629,0.00042898,0.00388004,0.00003848,0.00027991,-0.00173 245,0.00153598,0.00072092,0.00399363,0.64651945,0.02557292,-0.17985617 ,0.05439358,0.00408498,-0.00371181,0.01131044,0.00355465,-0.00198931,0 .00682168,-0.00092527,0.00017862,0.00045512,-0.00080074,0.00006381,-0. 00057248,-0.00041978,0.00085328,-0.00078659,0.00126030,0.00021423,-0.0 0018883,-0.01862544,0.49773185,-0.00862585,0.06343961,-0.09110336,-0.0 0946326,0.02973364,-0.01669988,-0.00266384,0.00074305,-0.01010836,0.00 195343,0.00055472,-0.00005065,0.00009470,0.00093892,0.00129801,0.00252 322,0.00038363,0.00431701,-0.00491148,0.00051210,-0.00356601,-0.104743 24,-0.26693737,0.33199127,0.01501538,-0.00542777,0.00022880,0.00035343 ,0.00341471,-0.00194845,-0.00097593,0.00137926,0.00002505,-0.00028943, 0.00024640,-0.00079278,-0.00040239,0.00003717,-0.00132929,0.00021424,- 0.00006760,0.00054887,-0.00143671,0.00025635,-0.00109592,-0.22746841,- 0.07117274,0.09768110,0.71844209,-0.01426852,-0.02853613,0.02635343,-0 .00073840,-0.00144681,-0.00185749,-0.00235999,0.00122004,-0.00052553,- 0.00022642,0.00005310,-0.00060212,0.00057175,0.00033803,0.00025459,0.0 0027980,0.00020060,0.00033497,-0.00034730,0.00055111,0.00045081,-0.045 37282,-0.15209409,0.08687371,-0.10964931,0.57536120,0.00358555,0.01691 037,-0.02451302,0.00067132,0.00398498,-0.00117311,0.00266294,-0.000601 85,-0.00053778,0.00022830,-0.00013706,0.00065412,-0.00039652,0.0010412 0,0.00003296,0.00010228,-0.00009335,-0.00021690,0.00014968,-0.00034670 ,-0.00090811,0.08257396,0.09837929,-0.13604488,-0.06608478,-0.29542798 ,0.38102457,-0.00355568,-0.00101659,0.00342190,-0.00012333,-0.00069763 ,-0.00046367,0.00121194,0.00014248,-0.00064956,0.00012851,0.00002723,0 .00009961,0.00037360,0.00021587,0.00067890,-0.00008195,-0.00002042,-0. 00015311,0.00038652,0.00007240,0.00010392,0.01594405,-0.02126184,0.012 31772,-0.14062332,0.05633471,-0.02020928,0.57410128,-0.00328875,0.0072 6528,-0.00129921,-0.00060148,-0.00166501,0.00055645,-0.00018879,-0.000 04864,-0.00043942,0.00017901,-0.00003439,0.00020463,0.00007289,0.00004 227,-0.00003502,-0.00020730,-0.00003178,-0.00026795,0.00056377,-0.0001 2449,0.00056581,-0.02705512,-0.02695023,0.03779467,0.07648285,-0.28054 666,0.14688518,-0.07662400,0.52478029,0.00432966,-0.00134277,0.0055100 4,0.00008766,0.00032042,-0.00011155,-0.00014087,0.00006184,0.00043857, -0.00012668,0.00006500,-0.00021983,-0.00012365,-0.00012042,-0.00027066 ,0.00005783,-0.00000380,0.00014212,-0.00024762,0.00007495,-0.00019674, 0.01901431,0.03362328,-0.02283717,-0.03661049,0.15291191,-0.16018392,- 0.05977014,-0.29047424,0.34692057,-0.00291470,0.00294306,-0.00225583,- 0.00026149,-0.00105748,0.00096396,-0.00073534,0.00046467,0.00002209,-0 .00011850,-0.00008159,0.00002763,-0.00029517,-0.00004831,-0.00038114,0 .00007034,0.00008824,0.00000432,0.00023537,-0.00022426,0.00053111,-0.0 3125044,-0.01307986,0.01792449,0.01561147,0.04267597,-0.03708071,-0.19 831131,0.01651132,0.02163741,0.54355274,0.00051253,-0.00203648,0.00093 837,0.00003984,0.00034390,-0.00004515,-0.00026054,0.00034153,0.0001360 6,-0.00011339,0.00002789,-0.00015666,-0.00007060,-0.00003680,0.0000035 4,0.00011169,0.00003964,0.00011186,-0.00015730,0.00002200,-0.00012770, -0.00547885,0.00276704,-0.00550702,0.03113743,-0.01463041,0.00223090,0 .01705226,-0.10010204,0.01889973,-0.14177935,0.67687277,0.00001867,0.0 0009292,-0.00069263,-0.00017185,0.00017644,-0.00033154,0.00048221,-0.0 0003448,-0.00022945,0.00008331,-0.00003836,0.00009649,0.00003706,0.000 01061,0.00012119,-0.00002336,-0.00000423,-0.00009360,-0.00000897,-0.00 001143,-0.00004857,0.01037447,-0.00272123,-0.00491762,-0.02706737,0.00 032348,0.00606814,0.02050482,0.01871476,-0.08919088,0.01772705,-0.3065 2696,0.40577767,-0.00523374,-0.00090606,0.00127014,0.00031941,-0.00009 388,-0.00003944,-0.00012354,0.00168181,0.00006741,-0.00017278,-0.00002 512,-0.00054788,0.00014702,-0.00002986,0.00026195,-0.00000886,-0.00007 898,-0.00022282,-0.00010262,0.00010825,-0.00021641,-0.01026423,0.03655 739,-0.02321270,-0.00356167,-0.00179598,0.00212986,-0.02715744,-0.0086 9468,0.01510795,-0.15839727,-0.01858265,0.03280649,0.65709078,-0.00053 775,0.00234701,-0.00017794,0.00032148,-0.00040398,0.00017937,0.0000342 8,-0.00001661,0.00005085,-0.00007247,0.00002930,0.00007255,0.00005598, -0.00000949,-0.00007574,-0.00002194,-0.00004574,0.00000136,-0.00002527 ,0.00006006,-0.00000543,0.02673504,-0.00798756,0.00359173,-0.00669549, -0.00627411,0.00612920,0.00060428,0.01707147,-0.00510330,-0.02528819,- 0.10282127,0.03039976,-0.08177467,0.48890207,0.00207119,0.00049179,0.0 0162140,0.00011866,0.00009585,0.00046683,-0.00011841,-0.00024611,0.000 35965,-0.00006378,-0.00001337,0.00004658,-0.00008454,-0.00000254,-0.00 006925,0.00006666,-0.00007476,0.00003325,0.00002531,-0.00004448,0.0000 4932,-0.01757101,0.00121352,0.00505765,0.00597084,0.00466378,-0.005341 29,0.00831919,-0.00262214,0.01117597,0.03626583,0.02770641,-0.09715040 ,-0.04881851,-0.24479163,0.31203509,0.00013095,-0.00050936,0.00050473, 0.00020382,-0.00024506,-0.00002447,-0.00000420,-0.00015481,0.00014088, -0.00001017,0.00000805,0.00005963,-0.00005150,0.00000913,-0.00011638,- 0.00002612,0.00005736,0.00000131,0.00001830,-0.00003723,0.00002885,-0. 00126450,-0.00063434,0.00183384,0.00182164,0.00185988,-0.00189340,0.00 002369,-0.00601165,0.00512693,-0.03837048,-0.01120214,0.01630908,-0.29 405830,0.04763513,0.01210067,0.69062857,0.00159749,0.00010005,0.000584 24,0.00006893,0.00008770,-0.00024696,0.00021327,-0.00050812,0.00003151 ,0.00010246,0.00001444,0.00014904,0.00005127,0.00002030,-0.00001410,-0 .00006009,-0.00003959,0.00000212,-0.00001083,0.00002000,-0.00001728,-0 .00026784,-0.00238189,0.00564872,-0.00096281,-0.00063172,0.00044895,-0 .00216716,-0.00202494,0.00393573,-0.01868766,0.01267632,-0.00242864,0. 08315106,-0.11684111,0.02629474,-0.04180810,0.56050433,-0.00102799,0.0 0075064,0.00010553,0.00003113,-0.00010052,0.00018747,-0.00008424,0.000 23643,0.00003064,-0.00006381,-0.00003037,-0.00005850,-0.00002668,-0.00 003163,-0.00001318,0.00002350,0.00000405,-0.00000943,0.00001248,-0.000 00199,0.00002121,0.00217627,0.00600000,0.00116543,0.00007179,-0.000419 86,0.00000797,0.00214195,0.00447509,-0.00137537,0.02243505,-0.00330140 ,0.00185294,-0.01151368,0.03316537,-0.07548086,-0.09023651,-0.29510069 ,0.34520765,0.00004047,0.00104764,-0.00060712,-0.00018184,0.00005584,0 .00009465,0.00004702,-0.00018261,-0.00004872,0.00006325,-0.00004887,0. 00005609,-0.00004449,-0.00001395,-0.00006050,-0.00009512,-0.00004385,- 0.00011585,0.00001740,-0.00004975,0.00006783,0.00118588,-0.00008339,0. 00001146,0.00033349,-0.00115386,0.00090376,0.00057736,0.00082698,-0.00 085073,-0.00172623,0.00471799,-0.00123118,-0.04725067,-0.00353810,0.01 223672,-0.22775868,-0.11664661,0.11761210,0.67642440,-0.00017270,0.000 21240,-0.00023226,-0.00013233,0.00024313,0.00008804,-0.00004625,0.0000 3542,0.00000302,-0.00001127,0.00001992,-0.00005484,0.00004687,-0.00000 956,0.00013479,0.00005701,-0.00003557,0.00003698,0.00001226,0.00003717 ,-0.00002826,0.00396957,-0.00072316,-0.00028665,-0.00263463,-0.0002870 9,0.00084371,0.00118303,0.00284991,-0.00249750,0.00984760,0.00619849,- 0.00224033,-0.04332621,0.03351138,-0.01562603,-0.05560532,-0.18250014, 0.10461573,-0.01601538,0.49974229,0.00000561,-0.00027494,0.00056057,0. 00029728,-0.00015262,-0.00019289,0.00010018,0.00001125,0.00010638,0.00 001647,0.00000644,-0.00000119,-0.00000342,-0.00001489,-0.00008172,-0.0 0006103,0.00000191,-0.00006520,-0.00002234,-0.00002153,-0.00001057,-0. 00462144,-0.00027094,-0.00033557,0.00221221,0.00148695,-0.00151800,-0. 00025810,-0.00263439,0.00232709,-0.00674717,-0.00148223,0.00851521,0.0 4263891,-0.02430678,0.00401242,0.07783313,0.11581938,-0.14569538,-0.11 706213,-0.25620640,0.31895698,-0.00053671,0.00218870,-0.00068950,-0.00 021890,0.00040832,-0.00048342,0.00040039,-0.00016868,-0.00021750,0.000 21320,-0.00006317,0.00002483,0.00008289,-0.00004074,0.00005884,-0.0002 2746,-0.00015092,-0.00034547,0.00009163,-0.00016597,0.00009053,0.00900 343,-0.00171850,0.00202026,-0.00256155,0.00005302,0.00046300,0.0038482 9,0.00180849,-0.00209840,-0.00365431,-0.00213566,0.00234436,-0.0197199 3,0.02641488,-0.01431046,0.04569202,-0.01474323,-0.00060908,-0.1097505 7,0.00403677,0.00584221,0.68449677,0.00076849,-0.00036474,0.00109112,0 .00053736,-0.00026489,-0.00072496,0.00039553,0.00029343,-0.00007295,0. 00005506,-0.00003665,0.00003536,0.00008386,-0.00006612,-0.00010105,-0. 00010907,0.00002752,-0.00007180,-0.00008907,-0.00003878,-0.00005155,-0 .00607627,-0.00136385,0.00511203,0.00169399,0.00016507,0.00047960,-0.0 0134772,-0.00067361,0.00101445,-0.00274712,-0.00555390,0.00405732,0.03 347773,-0.02184660,0.00901993,-0.04916994,-0.02445373,0.02449170,0.061 41645,-0.20063046,0.08449185,-0.02793239,0.48699840,-0.00057177,-0.000 27335,-0.00036007,-0.00027751,-0.00001031,0.00064012,-0.00037931,0.000 12204,-0.00001977,-0.00013248,0.00003330,0.00000032,-0.00000900,-0.000 02531,0.00009412,0.00007642,0.00005927,0.00022090,0.00003258,0.0000691 1,0.00002040,0.00360547,0.00497648,0.00097614,-0.00079135,0.00028727,0 .00117828,-0.00022973,0.00059240,-0.00013668,0.00335622,0.00345179,-0. 00487241,-0.01891185,0.00962692,-0.00066551,0.02249880,0.02017482,-0.0 1846476,-0.03445720,0.10083266,-0.11376719,-0.05484931,-0.24344160,0.3 3655300,-0.00160699,-0.00477229,0.00145251,-0.00130255,-0.00000304,0.0 0119716,-0.00064457,-0.00016299,0.00039775,-0.00018180,0.00006212,-0.0 0001472,-0.00022504,0.00009764,0.00000830,-0.00000670,0.00013414,0.000 12516,0.00000793,0.00019771,-0.00018362,-0.04984157,-0.01672736,0.0194 5640,0.00174051,0.00489525,-0.00377356,-0.00403770,-0.00284555,0.00288 667,-0.00040466,0.00338013,-0.00219491,0.03990350,-0.03683215,0.017893 15,-0.04510529,-0.00383125,0.01239525,-0.00168419,0.05923208,-0.038901 13,-0.29389136,0.03631492,0.01183663,0.66902723,0.00227850,0.00104401, -0.00123129,-0.00158467,0.00041781,0.00046648,-0.00040170,-0.00047441, -0.00071774,0.00003079,-0.00000151,0.00007986,-0.00024713,-0.00001358, 0.00018670,0.00016445,0.00018112,0.00015136,0.00017904,-0.00020072,0.0 0021542,0.00173675,0.01401498,-0.00894924,0.00454931,-0.00170410,0.001 89020,-0.00160115,-0.00036178,0.00000786,0.00569298,0.00021949,0.00236 036,-0.00837933,-0.02532599,0.02331276,-0.00990681,-0.00230648,0.00508 654,0.02740985,-0.00350155,-0.00552940,0.08297561,-0.12255654,0.033664 06,-0.06007715,0.55051399,-0.00061860,-0.00054910,-0.00127418,-0.00086 218,-0.00094259,-0.00004232,0.00001729,0.00085038,-0.00028029,-0.00016 303,-0.00000699,0.00011390,0.00013892,0.00001622,0.00006459,0.00024185 ,0.00030974,0.00024215,0.00007281,0.00002556,0.00003487,0.00919634,-0. 00464316,0.00518367,-0.00308149,0.00127002,0.00123946,0.00124772,0.000 16751,-0.00151300,-0.00155378,0.00441095,0.00348097,-0.00304869,0.0283 1954,-0.01153951,0.01678970,0.00484194,-0.00562014,-0.01901061,-0.0123 6877,0.01198170,-0.01731455,0.04364451,-0.08008375,-0.06302344,-0.2809 3243,0.30495486,-0.01020532,0.01631874,-0.01282165,-0.00088568,-0.0021 2319,0.00220143,0.00056096,-0.00131152,0.00084721,0.00004612,-0.000137 04,0.00079617,-0.00027165,-0.00005056,-0.00037829,0.00030006,0.0003923 0,-0.00030137,0.00108923,-0.00058803,0.00109892,-0.22670897,0.04411063 ,0.00514284,-0.05620843,-0.01624717,0.02375503,0.00065786,0.01665365,- 0.01285904,0.03913413,-0.01155867,-0.00119992,-0.13596657,0.05080157,- 0.01945055,-0.00063291,0.02976913,-0.02140563,-0.00444297,-0.01306904, 0.00962093,-0.05190697,-0.00080191,0.01040707,-0.19453501,-0.08557461, 0.08600289,0.64273681,0.02911080,-0.00958697,0.00147008,-0.00093605,0. 00186035,-0.00054292,-0.00068872,-0.00354738,-0.00056253,0.00051145,0. 00025344,0.00093721,-0.00009212,0.00018198,-0.00009282,0.00013105,0.00 021080,0.00060381,-0.00016492,0.00002749,-0.00014955,0.03465109,-0.114 20921,0.04108693,-0.00937736,0.01967591,-0.01136990,0.00213981,-0.0060 9876,0.00283066,-0.01211084,-0.01956209,0.01415950,0.02124271,-0.21616 498,0.11127173,0.05752222,-0.00616051,-0.00687491,-0.01039713,-0.03516 025,0.02848295,-0.03454179,0.03841430,-0.02223172,-0.04161774,-0.16429 059,0.08177884,-0.02234382,0.51825675,-0.01854451,0.00056877,-0.000053 27,-0.00045629,-0.00033715,0.00056063,-0.00101608,0.00442754,-0.000807 11,-0.00036840,0.00004627,-0.00136299,0.00021952,-0.00013361,0.0005316 0,-0.00006561,0.00001492,-0.00054407,-0.00001485,-0.00010068,-0.000025 34,0.00707505,0.03958146,-0.07840687,0.02220522,-0.00864679,0.00437608 ,-0.00166301,-0.00043855,-0.00067782,-0.00003658,0.01377242,-0.0142267 4,-0.00152387,0.10515622,-0.13592263,-0.03859831,-0.00169125,0.0090697 5,0.00775702,0.02768639,-0.01839525,0.03221924,-0.03145711,0.00782936, 0.05707352,0.09230029,-0.12659054,-0.07806582,-0.25923293,0.34817158,- 0.00263220,-0.00049015,0.00139993,-0.00224170,0.00035323,-0.00108138,0 .00007339,-0.00001323,-0.00026589,0.00015465,0.00002357,-0.00003652,0. 00007761,-0.00002162,0.00007564,-0.00001133,-0.00006892,0.00007315,-0. 00012596,0.00014946,-0.00020788,0.00061693,0.00090729,-0.00134828,-0.0 0021161,-0.00058747,0.00045634,-0.00027734,0.00037950,-0.00020500,0.00 171422,-0.00037197,0.00023032,-0.00329789,-0.00168065,0.00251608,-0.00 121026,-0.00012620,0.00019095,-0.00432178,-0.00018921,0.00191754,-0.00 356398,0.02644366,-0.01596872,-0.07860432,0.06817178,-0.03364554,0.011 29223,-0.01860402,0.00990624,0.08493501,0.00094656,0.00004957,0.000993 24,0.00111934,0.00030648,-0.00120402,0.00074184,0.00008049,0.00013744, 0.00015231,-0.00000128,-0.00009922,0.00020781,0.00003798,-0.00000563,- 0.00040290,-0.00030402,-0.00026712,-0.00004234,-0.00001470,0.00000356, 0.00047782,-0.00077503,-0.00136042,-0.00033193,-0.00045996,0.00010452, -0.00024883,0.00024055,0.00000094,0.00154240,0.00028278,-0.00004458,-0 .00284497,0.00083174,0.00292294,-0.00055366,0.00016044,-0.00062930,0.0 0123671,0.00267539,0.00186658,0.00260244,-0.00322779,0.00366662,0.0672 2756,-0.25375481,0.13152789,0.00602674,-0.01075028,0.00762248,-0.07416 064,0.26740453,-0.00055157,0.00032786,-0.00018564,-0.00106711,0.000017 24,0.00020095,-0.00031179,-0.00047873,0.00037582,0.00004218,0.00000536 ,-0.00004524,-0.00014968,0.00004970,-0.00016884,-0.00020539,-0.0000976 3,-0.00018408,-0.00010654,0.00021694,-0.00020421,-0.00179278,-0.001352 06,-0.00153690,0.00036753,0.00019117,-0.00082012,0.00019505,-0.0002365 5,0.00028478,-0.00103554,0.00053088,0.00072324,0.00382125,0.00219196,0 .00220028,-0.00027427,-0.00073115,-0.00028985,0.00075798,0.00227156,0. 00392966,0.00130248,0.00079007,0.00210998,-0.03560136,0.13143107,-0.10 516012,-0.00450914,0.01272014,-0.00573167,0.03481817,-0.14605676,0.110 53178,0.00032324,-0.00148916,0.00043240,0.00008854,0.00002731,0.000170 84,-0.00016862,0.00017956,0.00008999,-0.00012415,0.00004995,-0.0000625 1,0.00001250,0.00001754,0.00008627,0.00015238,0.00008543,0.00019103,-0 .00001021,0.00004349,-0.00009715,-0.00082797,-0.00089179,0.00072782,-0 .00107957,-0.00045741,0.00061233,-0.00214831,0.00022110,0.00018347,0.0 0523566,0.00386541,-0.00378584,-0.00801587,-0.00371694,0.00429289,0.00 304380,0.00757143,-0.00267605,-0.00013396,-0.00986654,0.01006794,-0.19 639348,-0.05790130,0.05232462,-0.04273614,-0.02068850,0.02391885,0.002 12041,0.00590050,-0.00521233,0.00180726,-0.00062844,-0.00026446,0.5528 4003,0.00000580,-0.00064238,0.00016562,-0.00003620,-0.00005206,0.00010 574,-0.00007587,0.00012649,0.00002349,-0.00006117,0.00002356,-0.000024 45,0.00002745,0.00001655,0.00004832,0.00009743,0.00005367,0.00008486,- 0.00003448,0.00004860,-0.00007205,0.00074404,0.00044355,-0.00058398,-0 .00065458,-0.00033538,0.00022546,-0.00057142,0.00020880,-0.00003166,0. 00183087,0.00124700,-0.00161147,-0.00513298,0.00146266,-0.00053793,0.0 0901495,-0.00063990,0.00116358,-0.02761910,-0.02193799,0.02630851,-0.0 8291974,-0.11957905,0.09479838,0.00062068,0.01140347,-0.00263980,0.001 36327,-0.00234140,0.00528728,-0.00036065,-0.00128408,-0.00168804,0.128 53592,0.37879846,-0.00008108,0.00116138,-0.00049848,-0.00017798,0.0000 5742,-0.00007934,0.00008022,-0.00015943,-0.00012252,0.00006414,-0.0000 3452,0.00005992,-0.00004560,-0.00001483,-0.00004900,-0.00004118,0.0000 0607,-0.00013755,0.00010427,-0.00016328,0.00011662,-0.00056704,-0.0005 3474,0.00163558,0.00080371,0.00100254,-0.00129612,0.00183271,-0.000529 16,0.00007102,-0.00445850,-0.00280735,0.00303659,0.00643170,0.00179611 ,-0.00397530,-0.00578884,0.00091964,0.00307957,0.02654820,0.02181438,- 0.02200281,0.04545302,0.08091609,-0.12248157,0.01622221,-0.00222301,0. 00613326,-0.00501037,0.00270053,0.00574665,-0.00040064,-0.00087351,-0. 00266448,0.03009908,-0.22496949,0.39444598,-0.00007960,-0.00039140,0.0 0049480,0.00027584,-0.00008343,-0.00007890,0.00005170,0.00008361,0.000 13645,0.00003308,0.00000612,-0.00006505,0.00006333,0.00000271,-0.00003 009,-0.00015131,-0.00015680,-0.00001022,-0.00020552,0.00024829,-0.0001 0394,0.00003075,0.00017310,-0.00040017,-0.00037486,-0.00036849,0.00036 268,-0.00042014,0.00025296,-0.00004459,0.00099423,0.00045518,-0.000740 89,-0.00118236,-0.00034520,0.00049538,0.00143571,-0.00092938,-0.000367 17,-0.00620496,-0.00172939,0.00247405,0.01401723,-0.01513993,0.0168177 5,-0.00196086,-0.00224431,0.00116086,0.00051143,0.00059047,0.00017418, -0.00189649,-0.00044983,0.00190746,-0.11185102,0.00961262,-0.02428079, 0.65622099,-0.00005531,0.00061844,-0.00014384,0.00002544,0.00002505,-0 .00004543,0.00002552,-0.00009371,-0.00003079,0.00004822,-0.00001352,0. 00001753,-0.00001818,-0.00001343,-0.00003012,-0.00007362,-0.00004816,- 0.00005485,0.00002481,-0.00000033,0.00006778,0.00021441,-0.00011960,0. 00001013,0.00029377,0.00010964,-0.00014013,0.00051926,-0.00008630,-0.0 0009258,-0.00131431,-0.00089197,0.00077757,0.00185710,0.00058879,-0.00 071684,-0.00032033,-0.00069699,0.00156451,-0.00003774,0.00277605,0.000 55142,-0.00164182,-0.01958367,0.01091241,0.00233009,0.00065712,-0.0013 6624,-0.00045968,0.00006665,0.00064670,-0.00014327,0.00003245,-0.00014 100,0.01049285,-0.12786423,0.07481098,0.04446557,0.44248162,-0.0000067 6,-0.00067246,0.00034176,0.00013838,-0.00006232,0.00004991,-0.00003666 ,0.00009512,0.00008773,-0.00001592,0.00001452,-0.00005188,0.00003594,0 .00001442,0.00000906,-0.00004317,-0.00007111,0.00004365,-0.00011995,0. 00017757,-0.00009236,-0.00060411,-0.00006616,-0.00008063,-0.00039221,- 0.00002014,0.00014952,-0.00054019,0.00004128,0.00003493,0.00127128,0.0 0096105,-0.00100759,-0.00173152,-0.00023657,0.00086830,0.00155179,0.00 092765,0.00032765,0.00063061,-0.00197957,0.00397577,0.00880291,0.01835 275,-0.02256520,-0.00240849,-0.00132273,-0.00122672,-0.00012753,0.0007 7304,-0.00122557,0.00043039,0.00141401,-0.00055715,-0.02073508,0.05549 666,-0.12617407,0.00061168,0.01959908,0.53760471,-0.00002030,0.0000399 7,-0.00001611,0.00007257,0.00000193,-0.00001418,-0.00000256,0.00000285 ,0.00003188,0.00000242,-0.00000052,-0.00000334,0.00000274,-0.00000083, -0.00001274,-0.00001688,-0.00000446,-0.00002199,-0.00002147,-0.0000055 9,-0.00001956,0.00004697,0.00000731,0.00005563,0.00004783,0.00006911,- 0.00007422,0.00008186,-0.00003732,0.00000167,-0.00013515,-0.00008841,0 .00013345,0.00010573,0.00009271,-0.00012414,-0.00011756,-0.00010074,0. 00005919,0.00001201,0.00044554,-0.00019347,-0.00115065,-0.00054984,0.0 0151482,-0.00091730,-0.00005649,0.00191906,0.00007428,-0.00058205,0.00 024589,-0.00029274,-0.00106365,0.00239191,-0.00810949,0.00034746,-0.00 431972,-0.25916844,-0.05733998,-0.09603683,0.28236143,0.00000562,0.000 08601,-0.00008009,-0.00004463,0.00018128,-0.00000700,-0.00000781,-0.00 008970,-0.00001225,0.00000068,0.00000221,-0.00000777,-0.00001975,-0.00 000037,0.00002182,-0.00003833,-0.00002192,-0.00000253,0.00007848,-0.00 009658,0.00004903,0.00009522,-0.00002698,0.00006890,0.00000871,0.00003 376,-0.00001903,0.00003686,-0.00001399,-0.00000360,-0.00001653,0.00002 671,-0.00000982,-0.00037015,0.00019617,-0.00007784,0.00033238,0.000120 69,-0.00017217,0.00037113,-0.00050795,0.00016416,0.00142829,0.00187196 ,-0.00028418,-0.00096625,0.00051238,0.00001899,-0.00025839,-0.00057874 ,0.00025838,-0.00012708,0.00014693,0.00063086,0.02480532,0.00461618,0. 01148232,-0.06317973,-0.06926547,-0.02932997,0.06315250,0.07411531,0.0 0004508,0.00001881,-0.00011194,-0.00008489,0.00004096,0.00005879,-0.00 006084,-0.00003336,-0.00000618,-0.00001966,0.00000431,0.00000565,-0.00 002337,0.00000150,0.00001062,0.00003262,0.00001123,0.00005069,0.000054 00,-0.00003633,0.00006733,-0.00037758,-0.00003247,0.00011502,0.0001527 6,0.00025211,-0.00023674,0.00000361,-0.00016426,0.00013710,-0.00006209 ,-0.00004694,-0.00002413,0.00046257,-0.00033064,0.00009222,-0.00054833 ,-0.00027131,0.00032624,-0.00036728,0.00090139,-0.00051616,-0.00266219 ,-0.00201360,0.00151053,0.00050384,0.00068143,-0.00024008,0.00086938,0 .00029169,-0.00000596,0.00157604,-0.00024927,-0.00219335,-0.02312943,- 0.00277031,-0.01337454,-0.08827184,-0.02493388,-0.09112156,0.10258691, 0.02402064,0.10031781,0.00002139,-0.00001739,-0.00003774,-0.00002676,0 .00003150,0.00003846,-0.00004112,-0.00002136,0.00000195,-0.00001308,0. 00000417,0.00000267,-0.00001422,0.00000053,0.00001035,0.00002220,0.000 00663,0.00002977,0.00003873,-0.00002169,0.00003452,-0.00023148,-0.0000 1559,0.00006315,0.00007004,0.00012718,-0.00010662,-0.00006298,-0.00008 884,0.00008334,0.00009806,0.00003463,-0.00013876,0.00011876,-0.0003585 1,0.00018422,-0.00044796,0.00001057,0.00019800,0.00030232,0.00077776,- 0.00011918,-0.00092226,0.00096569,-0.00101289,-0.00056272,-0.00016063, 0.00068807,0.00072537,0.00042907,-0.00000416,0.00024153,-0.00048131,-0 .00031278,0.00855735,-0.00134923,-0.00817545,-0.17992240,0.01053372,0. 12772494,-0.01760510,0.00261232,0.01969517,0.18769200,0.00001607,-0.00 021975,0.00004776,-0.00000264,-0.00000540,0.00002211,-0.00001301,0.000 03662,0.00001028,-0.00001446,0.00000383,-0.00000945,0.00000631,0.00000 451,0.00001219,0.00002167,0.00001351,0.00002294,-0.00001048,0.00000931 ,-0.00002619,-0.00013666,0.00005137,-0.00002016,-0.00008763,-0.0000150 2,0.00003979,-0.00016603,0.00002348,0.00004443,0.00040096,0.00023592,- 0.00032947,-0.00047381,-0.00022967,0.00026832,0.00031898,-0.00020148,- 0.00024522,-0.00147196,-0.00026909,0.00048609,0.00243462,0.00006594,0. 00341460,-0.00032432,-0.00047856,0.00044797,0.00039385,0.00019985,-0.0 0014276,-0.00006705,-0.00011122,-0.00022646,-0.01749748,-0.00721844,0. 02525299,0.01137644,-0.04706733,-0.01436834,-0.00533841,0.00075959,0.0 0581822,-0.01333222,0.06198216,-0.00000005,0.00011697,-0.00006527,-0.0 0002581,0.00000893,-0.00000524,0.00000932,-0.00001537,-0.00001701,0.00 000437,-0.00000489,0.00000874,-0.00000583,-0.00000122,-0.00000341,0.00 000185,0.00000819,-0.00001137,0.00001828,-0.00002889,0.00001357,0.0000 6335,0.00001821,0.00003075,0.00009072,0.00001219,-0.00003318,0.0001383 6,-0.00001785,-0.00002593,-0.00036498,-0.00031044,0.00028116,0.0006386 1,-0.00001915,-0.00017355,-0.00068158,0.00014148,0.00038193,0.00153263 ,0.00050432,-0.00071798,-0.00388170,-0.00174086,-0.00256864,-0.0000426 5,0.00017316,0.00062491,0.00003453,0.00012066,0.00014808,0.00008298,-0 .00032289,-0.00011569,0.01492969,0.01396782,-0.02305118,0.12295651,-0. 01444551,-0.17574198,-0.00862593,0.00134997,0.01179123,-0.13811965,0.0 0549947,0.19673799,0.00001014,-0.00047841,0.00003080,-0.00007251,-0.00 011029,-0.00005586,0.00008455,0.00019669,-0.00004978,-0.00000872,-0.00 001377,0.00000284,0.00004831,0.00001133,0.00002323,0.00008429,0.000091 53,0.00000129,-0.00006885,-0.00000191,-0.00013197,0.00037074,0.0002804 5,-0.00021145,-0.00027012,-0.00032665,0.00032171,0.00012699,0.00026822 ,-0.00021536,-0.00019871,-0.00037509,0.00022271,0.00002663,0.00064345, -0.00049480,0.00027721,0.00004955,-0.00023213,0.00143642,-0.00044927,0 .00026423,-0.00019263,-0.00000695,-0.00051223,0.00147009,0.00098867,0. 00037574,-0.00105868,-0.00038352,0.00071776,-0.00076498,-0.00084192,-0 .00088945,0.00113830,0.00984517,-0.00116620,-0.08315309,-0.00028705,0. 00163557,0.00168631,-0.02891743,-0.01129507,-0.00217012,0.02466999,0.0 1202909,0.49593300,-0.00002281,0.00000178,0.00008002,0.00006182,0.0000 1728,-0.00004130,0.00003237,0.00000732,0.00001116,0.00002018,-0.000004 88,-0.00001729,0.00001409,0.00000006,-0.00000635,-0.00006241,-0.000049 99,-0.00001248,-0.00004424,0.00005733,-0.00002838,0.00007792,0.0000084 2,-0.00009524,-0.00003839,-0.00006978,0.00006534,0.00006234,0.00004669 ,-0.00006364,-0.00013365,-0.00014176,0.00016683,0.00020017,0.00023644, -0.00013558,-0.00000931,0.00006198,0.00015298,0.00037436,-0.00012467,0 .00058179,0.00127982,-0.00052534,-0.00209764,0.00002049,-0.00037485,-0 .00065978,-0.00037530,-0.00019833,0.00005175,-0.00050516,-0.00004417,0 .00046126,0.00607413,-0.03459950,0.00735045,0.00930752,-0.15676583,-0. 03653759,0.00062284,-0.00261167,-0.00287538,-0.00008539,-0.00532717,-0 .00430094,-0.02981164,0.52511358,-0.00001886,0.00042495,0.00000410,0.0 0004803,-0.00004839,0.00000900,-0.00001098,-0.00009601,0.00003149,0.00 001135,-0.00000276,0.00002003,-0.00002059,-0.00000495,-0.00003812,-0.0 0003904,-0.00003266,-0.00003277,0.00001946,0.00001098,0.00008373,-0.00 001521,-0.00012607,0.00004682,0.00021041,0.00013223,-0.00017284,0.0001 4239,-0.00011139,0.00004436,-0.00040160,-0.00023887,0.00046091,0.00095 265,-0.00011289,-0.00014399,-0.00127207,-0.00006388,0.00003322,0.00120 181,0.00087382,-0.00220805,-0.00633870,0.00047569,0.00320699,0.0006956 8,-0.00087154,-0.00030049,0.00007619,-0.00016994,-0.00027292,0.0007002 9,0.00091514,0.00084394,-0.00007393,0.03359898,0.00484676,0.00466196,- 0.04466884,-0.10006361,0.00232009,-0.00945837,-0.00478683,0.00111658,- 0.02508936,-0.00986315,-0.01699822,-0.06709073,0.58163364,0.00000593,0 .00015320,-0.00003286,-0.00000435,0.00002904,0.00000756,-0.00002500,-0 .00005658,0.00001292,0.00000256,0.00000408,0.00000281,-0.00001680,-0.0 0000402,-0.00000555,-0.00001582,-0.00001849,-0.00000083,0.00003016,-0. 00001060,0.00004863,-0.00014555,-0.00011224,0.00008943,0.00012211,0.00 014867,-0.00015336,0.00000363,-0.00011649,0.00007952,-0.00003779,0.000 07083,0.00004531,0.00019293,-0.00015618,0.00009298,-0.00028064,-0.0000 9966,0.00013903,-0.00029091,0.00045162,-0.00030317,-0.00071601,-0.0002 8509,0.00065318,-0.00048622,-0.00064495,-0.00028182,0.00033159,-0.0000 1511,-0.00025152,-0.00000916,-0.00049393,0.00034449,0.00039264,0.00032 326,-0.00038271,0.00135433,0.00041787,0.00090061,0.00036163,0.00071736 ,0.00023769,0.00079128,-0.00072139,-0.00027465,-0.15851110,0.01760977, 0.11136133,0.18950256,0.00000662,0.00000507,0.00002646,-0.00001779,-0. 00000958,-0.00005396,0.00002670,0.00001595,-0.00000055,0.00001039,-0.0 0000050,0.00000315,0.00000875,-0.00000419,0.00000021,0.00000175,0.0000 0174,-0.00000703,-0.00000537,0.00000190,-0.00000321,0.00013901,0.00002 083,-0.00003087,-0.00004177,-0.00012679,0.00010599,-0.00002686,0.00006 421,-0.00004876,0.00004225,0.00002414,0.00001245,-0.00005332,-0.000074 53,0.00003574,0.00001721,0.00007922,-0.00003622,-0.00007680,-0.0001608 4,0.00005864,0.00071521,-0.00008792,-0.00002148,-0.00035725,-0.0006775 7,0.00041846,-0.00026240,0.00014172,-0.00010268,-0.00077170,-0.0003961 1,-0.00028819,-0.00133302,0.00353813,0.00162874,0.02298385,-0.00428346 ,-0.02528322,-0.00040320,0.00117634,0.00061230,0.00046883,-0.00600362, -0.00270291,0.01602354,-0.05544828,-0.01119871,-0.01383155,0.05543210, -0.00000112,-0.00024369,0.00008061,-0.00001549,-0.00007014,-0.00001568 ,0.00004398,0.00009010,-0.00000485,-0.00000461,-0.00000447,-0.00000513 ,0.00002627,0.00000621,0.00000310,0.00002804,0.00003652,-0.00001021,-0 .00005588,0.00001366,-0.00009425,0.00012468,0.00014503,-0.00010076,-0. 00014875,-0.00017663,0.00018233,-0.00004622,0.00012928,-0.00008643,0.0 0012751,0.00000588,-0.00006298,-0.00023409,0.00007295,-0.00004841,0.00 031272,0.00007660,-0.00014614,-0.00007536,-0.00048976,0.00035101,0.001 39113,0.00045106,-0.00037683,0.00026559,0.00024231,0.00059469,-0.00027 141,0.00009608,0.00003950,-0.00038652,-0.00015048,-0.00033302,-0.00166 064,0.00005688,0.00231920,0.00968465,0.00035610,-0.01150335,-0.0001429 6,0.00004441,0.00000183,-0.00014574,-0.00304306,0.00034019,0.10917131, -0.01384386,-0.16645290,-0.12308120,0.01793223,0.17435120,-0.00000293, -0.00000822,0.00001783,0.00000068,-0.00003757,0.00003026,-0.00000711,0 .00000549,0.00001051,-0.00000576,-0.00000052,0.00000066,-0.00000025,0. 00000284,-0.00000877,0.00000577,0.00000906,-0.00000511,-0.00001763,0.0 0000482,-0.00001391,-0.00005665,-0.00000174,-0.00000748,0.00000569,0.0 0003869,-0.00003210,-0.00000814,-0.00001732,0.00001619,0.00003076,0.00 002156,-0.00002986,-0.00003682,-0.00001176,0.00002871,0.00002435,-0.00 002252,0.00001181,-0.00015368,0.00007132,0.00003660,-0.00000514,0.0003 6780,0.00000604,-0.00017468,0.00005033,-0.00016629,0.00016671,-0.00002 447,-0.00000662,0.00013379,-0.00008575,0.00016399,0.00152009,-0.001075 35,-0.00013069,-0.00055095,0.00090908,0.00109076,0.00014207,0.00002965 ,0.00024756,-0.00003412,0.00010943,-0.00028419,-0.05586843,0.02301504, -0.02448833,0.00489845,-0.01520843,0.01636779,0.06614578,0.00000480,-0 .00016650,0.00007198,0.00001152,-0.00005470,0.00003125,-0.00001548,0.0 0003860,0.00002070,-0.00001174,0.00000344,-0.00000460,0.00000797,0.000 00456,-0.00000084,0.00001847,0.00000861,0.00001439,-0.00003220,0.00003 087,-0.00001947,-0.00015278,0.00003396,-0.00003444,-0.00007852,0.00002 394,0.00000281,-0.00011834,0.00000070,0.00002564,0.00029720,0.00020423 ,-0.00024418,-0.00046001,-0.00003551,0.00013916,0.00048437,0.00002648, -0.00003122,-0.00044201,-0.00031548,0.00076458,0.00249285,0.00049056,- 0.00146192,-0.00049445,0.00010707,-0.00009313,0.00024841,0.00004884,-0 .00002807,-0.00002668,-0.00008641,-0.00002576,-0.00011677,-0.00802272, -0.00130629,0.00459620,-0.01609995,0.02462688,-0.00070917,0.00075404,0 .00006374,0.00046354,0.00125255,-0.00007292,0.02898636,-0.16231243,0.1 2560402,-0.00101631,0.00323617,-0.00311565,-0.02948836,0.17241016,-0.0 0000079,0.00003163,-0.00003288,-0.00000362,0.00004158,-0.00003135,0.00 000762,-0.00000331,-0.00001593,0.00001088,-0.00000019,-0.00000157,0.00 000059,-0.00000420,0.00000797,-0.00001013,-0.00001270,0.00000385,0.000 01143,-0.00000474,0.00001787,0.00009357,-0.00001296,0.00001017,-0.0000 0573,-0.00004916,0.00004142,0.00002688,0.00002235,-0.00002527,-0.00006 614,-0.00003362,0.00003266,0.00003449,0.00002734,-0.00003509,0.0000570 9,-0.00002410,0.00003228,-0.00018609,-0.00004844,0.00015662,0.00062362 ,-0.00053563,-0.00003907,0.00007601,0.00004640,0.00014629,-0.00021357, 0.00003221,0.00003074,-0.00016344,0.00005603,-0.00019073,0.00002845,-0 .00321705,0.00084083,0.00313798,-0.00761384,0.01039274,-0.00005950,0.0 0087322,0.00044649,-0.00003810,0.00071094,0.00060690,-0.02893987,0.124 07506,-0.19212798,-0.00214435,0.01544805,-0.01651444,0.03714619,-0.136 12540,0.20649158,0.00002086,0.00033968,-0.00012386,-0.00000719,0.00009 578,0.00005341,-0.00008266,-0.00013763,0.00001094,-0.00000699,0.000013 18,0.00001028,-0.00004502,-0.00000997,-0.00000116,-0.00000803,-0.00002 413,0.00001462,0.00009637,-0.00004354,0.00011610,-0.00033743,-0.000249 91,0.00023820,0.00025305,0.00036487,-0.00035360,-0.00005095,-0.0002730 6,0.00020847,0.00007539,0.00030404,-0.00014008,-0.00003097,-0.00031603 ,0.00024550,-0.00014508,-0.00008654,0.00010087,-0.00066072,0.00041610, -0.00034230,-0.00096725,-0.00030878,0.00122288,-0.00077152,-0.00037728 ,-0.00032971,0.00070293,-0.00007151,-0.00032381,0.00059686,0.00017733, 0.00059998,0.00088769,0.00184573,-0.00044767,-0.00613289,-0.00828854,- 0.00655160,0.00076701,0.00052456,0.00101348,0.00154607,0.00018440,-0.0 0011285,-0.18037795,-0.01516676,-0.02749515,-0.04137160,-0.00915043,-0 .01196851,-0.01220814,-0.00180361,-0.00652277,0.35261989,0.00001991,-0 .00020525,0.00002368,-0.00003191,-0.00005089,0.00005023,-0.00002885,0. 00003736,0.00000510,-0.00002963,0.00000632,0.00000471,0.00000041,0.000 00730,0.00000991,0.00006351,0.00005126,0.00001872,0.00000502,-0.000018 34,-0.00002249,-0.00027446,0.00004503,0.00003116,-0.00002441,0.0001359 5,-0.00010361,-0.00010662,-0.00006949,0.00008538,0.00024445,0.00021172 ,-0.00020528,-0.00031188,-0.00001663,0.00005883,0.00011756,0.00002260, -0.00008422,0.00116755,-0.00033801,-0.00008716,-0.00022851,0.00024186, 0.00042100,-0.00007857,0.00010960,-0.00001648,0.00030792,-0.00013388,- 0.00000937,0.00008924,-0.00020501,-0.00008470,0.00144474,0.00684683,0. 00165654,-0.03927444,-0.01293191,-0.01971323,-0.00037844,-0.00726818,- 0.00245668,-0.00092397,0.00230609,0.00158397,-0.02811612,-0.10879435,- 0.00372372,-0.00063024,0.00363843,0.00276534,0.02423446,0.00728020,0.0 0855472,0.02237587,0.66493714,-0.00000235,0.00004386,-0.00011937,-0.00 004288,0.00004622,-0.00000942,0.00000843,-0.00000029,-0.00003804,0.000 00473,-0.00000237,0.00000141,-0.00000396,-0.00000305,0.00000770,0.0000 1039,0.00001500,-0.00000131,0.00002038,-0.00003870,0.00000505,0.000114 65,-0.00001617,0.00007518,0.00002584,-0.00002488,0.00000486,0.00009217 ,0.00001393,-0.00001336,-0.00019983,-0.00012786,0.00005726,0.00012336, 0.00003369,-0.00004775,-0.00007146,-0.00007013,0.00012307,0.00009398,- 0.00000941,0.00007391,0.00028031,-0.00034088,-0.00021871,0.00007913,0. 00039705,0.00044487,-0.00021089,0.00000923,0.00008956,-0.00005968,-0.0 0025183,-0.00026389,-0.00005738,0.00149312,0.00018010,-0.01600642,-0.0 0799745,-0.00698664,0.00021166,-0.00240338,0.00033316,-0.00087590,0.00 182815,0.00091281,-0.07313175,-0.00468160,-0.08878645,0.01161956,0.003 76981,0.01208601,-0.02650821,-0.00687111,-0.00974781,0.14737048,0.0505 6326,0.35867991,0.00003066,-0.00030406,0.00004641,-0.00000503,0.000003 91,0.00001798,-0.00001351,0.00004883,-0.00000109,-0.00001822,0.0000056 2,-0.00001171,0.00000879,0.00000504,0.00001839,0.00003026,0.00001597,0 .00003337,-0.00001162,0.00001153,-0.00002506,0.00004717,0.00013743,-0. 00006916,-0.00020625,-0.00023440,0.00019707,-0.00031508,0.00013597,-0. 00001310,0.00077892,0.00050878,-0.00057112,-0.00128836,-0.00040146,0.0 0054133,0.00102459,0.00042778,-0.00030301,-0.00150408,-0.00081228,0.00 187076,0.00573640,0.00117482,-0.00834515,-0.00191866,0.00054364,0.0008 4756,0.00055896,0.00050756,-0.00008381,-0.00020012,-0.00010374,-0.0003 1388,-0.01931936,-0.03793690,-0.01678318,0.00218993,-0.00194380,0.0016 7435,-0.00002128,0.00053692,0.00021144,-0.00017316,0.00027445,-0.00035 956,-0.01967114,0.02351961,-0.03190437,0.00202393,0.00144005,-0.001695 15,-0.00476676,-0.00174526,-0.00273866,-0.08419852,-0.00224137,-0.0149 8196,0.62188940,-0.00001225,0.00033233,-0.00015460,-0.00002643,0.00005 920,-0.00001074,-0.00000185,-0.00006769,-0.00002784,0.00001671,-0.0000 0428,0.00001176,-0.00002003,-0.00000893,-0.00000727,-0.00002176,-0.000 01318,-0.00001525,0.00004609,-0.00004011,0.00005938,0.00018980,-0.0001 3037,0.00009552,0.00016101,0.00005556,-0.00008696,0.00021466,-0.000051 24,0.00000008,-0.00049284,-0.00035503,0.00030994,0.00070948,0.00007861 ,-0.00020258,-0.00053800,-0.00016097,0.00036202,-0.00094280,0.00056531 ,-0.00059620,-0.00031819,-0.00142427,0.00122406,0.00066391,0.00031435, 0.00003024,-0.00019418,-0.00014671,0.00018722,0.00026775,0.00003649,0. 00001084,-0.01071702,-0.00718701,-0.00961579,-0.00063971,0.00199524,-0 .00168069,0.00034555,-0.00103287,0.00024194,-0.00007225,-0.00003788,0. 00004610,0.00642068,0.01030756,0.00314257,-0.00387643,-0.00061342,-0.0 0149978,-0.00365591,0.00079501,-0.00237993,0.01433117,-0.14684141,0.03 923780,0.02608304,0.46708935,0.00000923,-0.00008790,0.00014202,0.00004 498,-0.00006204,0.00000275,0.00000640,0.00001964,0.00003702,-0.0000048 1,0.00000026,-0.00000313,0.00000960,0.00000381,-0.00000851,-0.00000790 ,-0.00000810,-0.00000350,-0.00003608,0.00004383,-0.00003809,0.00000044 ,0.00004210,-0.00011777,-0.00005814,-0.00007062,0.00009160,-0.00013056 ,0.00003834,-0.00003411,0.00031659,0.00015797,-0.00009532,-0.00018651, -0.00013288,0.00011664,0.00027919,0.00010347,-0.00020012,-0.00249736,0 .00070148,0.00029172,0.00111315,0.00102229,-0.00138803,-0.00018268,-0. 00054617,-0.00018933,0.00034062,0.00021161,-0.00017782,-0.00008975,-0. 00002564,0.00020249,-0.01268834,-0.01556211,-0.00669100,0.00007364,-0. 00320702,0.00086053,0.00043180,0.00079091,0.00037291,0.00007220,-0.000 17780,-0.00050627,-0.00493881,0.00938029,-0.02135384,0.00536408,-0.000 39861,0.00427541,-0.00161516,-0.00115234,0.00009559,-0.04907249,0.0683 1187,-0.14738093,0.01283847,0.02164419,0.52086314,-0.00009263,0.000604 03,-0.00007609,0.00000674,-0.00001375,-0.00012895,0.00012003,-0.000048 61,-0.00002870,0.00006821,-0.00003088,0.00001739,0.00000946,-0.0000067 3,-0.00004562,-0.00010824,-0.00005599,-0.00010492,-0.00002648,-0.00000 119,0.00001369,0.00041824,-0.00007217,0.00013347,0.00027243,0.00004757 ,-0.00009959,0.00091174,0.00002865,-0.00021405,-0.00230338,-0.00193114 ,0.00177793,0.00384216,0.00104821,-0.00165873,-0.00345386,-0.00049769, 0.00138124,0.00783179,0.00288743,-0.00393094,-0.03779415,-0.01482849,0 .00552126,0.00544903,-0.00250261,-0.00095221,-0.00239143,-0.00019512,0 .00119245,-0.00010519,-0.00004048,-0.00017833,-0.15594903,-0.01575506, -0.03909140,-0.01227513,0.00364531,-0.01728215,0.00110547,0.00004970,0 .00102442,0.00134551,-0.00151453,0.00229474,0.00297419,0.00010725,0.00 289120,-0.00085196,-0.00002320,0.00023606,-0.00042345,-0.00146781,-0.0 0033048,0.00140599,0.01106669,0.00171278,-0.07821136,0.00614037,0.0055 7555,0.50446037,0.00004497,-0.00014699,0.00014802,0.00005101,-0.000028 36,-0.00000548,0.00000393,0.00002894,0.00002779,-0.00000242,0.00000219 ,-0.00000968,0.00001116,-0.00000023,-0.00000062,-0.00000911,-0.0000173 6,0.00001739,-0.00004262,0.00005259,-0.00002551,0.00056432,0.00026228, -0.00026743,-0.00025849,-0.00057976,0.00042957,-0.00048668,0.00028452, -0.00009792,0.00118405,0.00076652,-0.00076515,-0.00188308,-0.00081304, 0.00092718,0.00088381,0.00115988,-0.00075882,-0.00396527,-0.00184364,0 .00301076,-0.00317638,-0.00451633,-0.01472218,-0.00175943,0.00070045,- 0.00008480,0.00131326,0.00104066,0.00032223,-0.00024410,-0.00011961,0. 00002299,-0.04565951,-0.08228684,0.01537894,0.02295188,0.00722439,0.01 011199,0.00177324,-0.00372212,0.00397333,0.00061437,0.00012739,0.00004 132,0.00205165,-0.00059810,0.00068979,0.00013697,-0.00037794,0.0000014 8,-0.00068787,-0.00045763,-0.00062690,0.00127252,-0.03627960,-0.002537 68,0.01328328,-0.16351234,-0.03131640,-0.03908653,0.52652733,-0.000011 34,0.00015890,0.00001429,-0.00000581,0.00001776,-0.00005892,0.00003633 ,-0.00001970,-0.00001830,0.00001666,-0.00000483,0.00001005,0.00000264, -0.00000414,-0.00000006,-0.00001505,-0.00000232,-0.00001778,0.00001228 ,-0.00001926,0.00001108,0.00060641,0.00039527,-0.00051207,0.00004926,- 0.00033098,0.00022300,0.00000586,0.00012932,-0.00009258,-0.00006301,-0 .00005700,0.00010578,-0.00016007,-0.00005834,0.00003938,-0.00045864,0. 00056855,-0.00052554,0.00428643,-0.00157514,0.00093721,0.02086954,-0.0 0390196,0.00854817,0.00241553,0.00463010,-0.00303152,0.00104252,-0.000 84073,0.00049697,-0.00012187,-0.00000925,0.00025567,-0.04929816,0.0147 3686,-0.10295845,-0.02590456,-0.00147156,-0.01589919,-0.00131672,0.003 30110,-0.00307333,-0.00136943,-0.00070811,0.00001977,0.00162612,-0.000 76435,0.00308028,-0.00079506,-0.00015430,-0.00017280,-0.00031574,-0.00 078626,-0.00034369,0.00082719,0.03099156,0.01054009,0.00728445,-0.0411 0700,-0.10051684,-0.04390036,-0.10388772,0.60786355,0.00001561,0.00007 103,-0.00005923,-0.00002010,0.00000555,0.00000079,0.00000292,-0.000011 93,-0.00001328,0.00000120,-0.00000276,0.00000748,-0.00000603,-0.000001 72,-0.00000227,0.00000563,0.00000823,-0.00000270,0.00001309,-0.0000184 0,0.00001013,0.00019126,-0.00002985,-0.00003097,-0.00000552,-0.0001219 0,0.00011338,-0.00001490,0.00007057,-0.00006597,0.00006035,-0.00000629 ,0.00002385,-0.00017241,-0.00011458,0.00007771,0.00034681,0.00012508,0 .00007504,-0.00446941,-0.00119067,-0.00008504,0.00228018,0.00195832,-0 .00103149,-0.00048011,-0.00009412,0.00011870,0.00007389,0.00012993,-0. 00022476,0.00014915,-0.00004196,-0.00001568,-0.01117009,0.02099023,-0. 02603540,-0.00573835,-0.00276710,-0.00048367,-0.00035884,0.00128668,-0 .00134425,0.00032140,-0.00009657,-0.00016286,-0.00020590,-0.00047123,- 0.00035281,0.00010248,0.00007290,0.00006571,0.00008326,0.00007898,0.00 010051,0.00100488,-0.00101169,0.00049560,-0.00040127,0.00246538,0.0003 9992,-0.06267808,0.03386795,-0.03467082,0.07153788,0.00000979,0.000061 78,-0.00002876,-0.00000914,-0.00000226,0.00000018,0.00000496,-0.000007 31,-0.00000647,0.00000169,-0.00000307,0.00000542,-0.00000386,-0.000001 43,-0.00000366,0.00000076,0.00000408,-0.00000476,0.00000532,-0.0000091 7,0.00000432,0.00015069,-0.00002596,-0.00001959,0.00000552,-0.00010822 ,0.00009418,-0.00000865,0.00007504,-0.00004661,0.00006317,-0.00007487, 0.00003685,-0.00001983,-0.00015182,-0.00010399,0.00055000,0.00002913,0 .00017389,-0.00423407,0.00079211,-0.00008594,0.00115989,0.00146053,-0. 00026825,-0.00030952,-0.00032563,0.00006598,0.00006880,0.00019456,-0.0 0013943,0.00008989,-0.00002197,0.00001292,-0.00240751,0.00722289,-0.00 877846,-0.00188733,-0.00042410,-0.00117641,-0.00049423,0.00053656,-0.0 0049511,-0.00004338,-0.00013276,0.00019110,-0.00069104,-0.00000023,-0. 00045655,0.00015940,0.00006534,0.00010202,0.00004794,0.00006215,0.0000 5017,-0.00080753,-0.00561112,-0.00367616,0.00503024,-0.01733111,0.0229 8959,0.04315333,-0.17666900,0.14008808,-0.03776404,0.19436636,0.000008 47,0.00002873,-0.00003067,-0.00001134,0.00000575,0.00000705,-0.0000049 0,-0.00000747,-0.00000547,-0.00000213,-0.00000025,0.00000386,-0.000005 14,-0.00000083,0.00000051,0.00000732,0.00000788,0.00000096,0.00001104, -0.00001356,0.00000668,0.00001359,-0.00002997,0.00002816,0.00001791,-0 .00000765,0.00000965,-0.00000939,0.00000135,-0.00000919,0.00003922,0.0 0000271,0.00003283,0.00007061,-0.00008021,0.00004594,0.00017515,-0.000 23670,0.00003656,-0.00181638,0.00113780,0.00059375,0.00144998,0.000277 68,-0.00013139,-0.00045412,-0.00009086,0.00019134,0.00010435,0.0001462 2,-0.00020408,0.00008803,-0.00004818,-0.00001847,-0.00371472,0.0081104 0,-0.01126584,-0.00268563,-0.00141146,0.00011277,-0.00043561,0.0008132 8,-0.00030887,-0.00008782,-0.00022170,0.00045657,-0.00024765,-0.000432 21,-0.00047690,0.00006107,0.00008866,0.00007073,0.00011137,0.00010637, 0.00006245,-0.00014873,-0.00300089,-0.00074128,0.00407439,-0.00913954, 0.01189160,-0.04246431,0.13289091,-0.19691655,0.04766493,-0.14666132,0 .20954166,0.00001226,-0.00013634,0.00002297,0.00000748,0.00000291,0.00 003193,-0.00002763,0.00001082,0.00001505,-0.00001291,0.00000572,-0.000 00733,-0.00000187,0.00000243,0.00000723,0.00001430,0.00000360,0.000019 77,-0.00000034,0.00000925,-0.00000542,-0.00029865,-0.00012754,0.000159 74,-0.00004475,0.00013881,-0.00008454,-0.00011019,-0.00006308,0.000071 49,0.00027501,0.00026242,-0.00024729,-0.00035758,-0.00011315,0.0001740 0,0.00034470,-0.00006794,-0.00005900,-0.00083625,0.00033825,0.00021862 ,-0.00330500,0.00490597,-0.00240853,-0.00125231,-0.00155044,0.00086439 ,-0.00008591,0.00028495,-0.00041819,0.00005823,0.00006997,0.00003567,- 0.03265269,-0.00882121,0.01443391,-0.00008863,-0.00108716,0.00301144,0 .00038852,-0.00020938,-0.00020547,0.00034723,0.00058540,-0.00120102,-0 .00039428,0.00023908,-0.00052525,0.00014196,-0.00012482,-0.00005633,0. 00005508,0.00016393,0.00003556,-0.00008036,-0.00045876,-0.00045767,0.0 0073504,0.00045298,0.00226916,-0.16504376,0.01544218,0.12455314,0.0069 9601,-0.00179654,-0.00499712,0.19249781,0.00000345,-0.00005717,-0.0000 0058,-0.00000277,0.00000926,0.00001528,-0.00001444,0.00000329,0.000002 73,-0.00000627,0.00000284,-0.00000343,-0.00000205,0.00000101,0.0000051 1,0.00000855,0.00000425,0.00000953,0.00000463,-0.00000239,0.00000049,- 0.00017085,-0.00004501,0.00009449,0.00000080,0.00009401,-0.00007147,-0 .00003076,-0.00005175,0.00004758,0.00007649,0.00009724,-0.00008895,-0. 00006607,-0.00005337,0.00002527,0.00006952,-0.00006707,0.00004039,0.00 003579,0.00040685,0.00000381,-0.00173200,0.00142213,-0.00055462,-0.000 38522,-0.00057455,0.00026010,0.00000065,0.00012772,-0.00005309,0.00001 814,0.00000338,-0.00005877,-0.01011920,-0.00011339,0.00625812,0.001075 50,-0.00028784,0.00002271,0.00000447,-0.00002254,-0.00004231,0.0001474 6,0.00025921,0.00000219,0.00021539,-0.00011502,-0.00011690,-0.00029975 ,0.00002898,0.00006445,0.00006306,0.00005591,0.00007693,-0.00062979,0. 00277227,0.00047059,0.02234823,-0.00465768,-0.02649614,0.01380085,-0.0 5230104,-0.00981997,-0.01577515,0.00350094,0.01483689,-0.00817098,0.05 457287,-0.00000199,-0.00000353,-0.00001536,-0.00000418,-0.00000238,0.0 0000083,0.00000346,0.00000339,-0.00000276,0.00000074,-0.00000153,-0.00 000037,0.00000074,0.00000063,-0.00000166,-0.00000098,0.00000059,-0.000 00171,-0.00000365,0.00000047,-0.00000243,0.00001396,-0.00004055,0.0000 3403,-0.00002098,-0.00001263,0.00001329,0.00002977,0.00002138,-0.00001 981,-0.00006070,-0.00007362,0.00005293,0.00005168,0.00005926,-0.000041 10,-0.00002255,-0.00003658,0.00003813,-0.00038672,-0.00008746,-0.00013 114,-0.00295233,-0.00002450,-0.00015843,-0.00030119,-0.00049156,0.0003 6862,-0.00026792,0.00002475,-0.00000914,0.00002846,0.00000377,0.000020 39,-0.01353562,0.00076044,0.01206230,-0.00105414,-0.00090793,0.0014922 4,-0.00001570,-0.00009695,0.00035504,0.00057601,-0.00024370,0.00005315 ,0.00014317,0.00009600,-0.00030017,-0.00007413,-0.00005415,-0.00026802 ,0.00006984,0.00012277,0.00008152,-0.00091693,0.00115792,0.00211311,0. 00965018,-0.00080439,-0.01216762,0.12964585,-0.01015394,-0.18955205,0. 01513927,-0.00354725,-0.01464070,-0.13541167,0.01672628,0.20037145,-0. 00000136,0.00001961,0.00002690,0.00000933,-0.00001192,-0.00000663,0.00 000575,0.00000038,0.00000732,0.00000263,-0.00000107,0.00000125,0.00000 189,-0.00000010,-0.00000313,-0.00000529,-0.00000392,-0.00000528,-0.000 00678,0.00000749,-0.00000567,0.00000875,0.00000511,-0.00003007,0.00001 128,-0.00000148,0.00000493,0.00001474,-0.00000038,-0.00001174,-0.00004 222,-0.00004328,0.00006848,0.00012096,0.00002239,-0.00005827,-0.000058 61,-0.00000868,-0.00001092,-0.00008168,0.00007607,-0.00014647,-0.00019 546,-0.00035541,0.00063319,0.00016849,-0.00005387,-0.00011581,0.000002 93,-0.00001240,-0.00001212,-0.00001990,-0.00002843,0.00006778,0.002021 74,0.00041396,-0.00090557,-0.00006618,-0.00032544,0.00004502,0.0000272 9,-0.00004284,0.00001026,-0.00025736,0.00003208,-0.00001366,0.00416346 ,0.00023962,-0.00185708,0.00084668,0.00018994,0.00188255,0.00004151,0. 00005180,0.00022016,0.00826308,-0.00220590,-0.00645967,-0.15518734,0.0 1041243,0.10880061,-0.00257345,-0.00110978,0.00040681,-0.00011860,0.00 048118,0.00017184,0.00129685,0.00028379,-0.00025359,0.16004489,0.00000 370,-0.00003360,0.00002100,0.00000307,-0.00001319,-0.00000627,0.000007 19,0.00001185,0.00000254,0.00000047,-0.00000082,-0.00000024,0.00000440 ,0.00000084,-0.00000097,0.00000063,0.00000098,-0.00000169,-0.00001022, 0.00000653,-0.00001048,0.00001960,0.00002304,-0.00002744,-0.00002981,- 0.00004768,0.00004855,-0.00002408,0.00002830,-0.00002240,0.00003920,0. 00001696,-0.00000444,-0.00005738,-0.00005734,0.00004827,-0.00001953,0. 00005725,0.00000379,0.00042138,-0.00038456,0.00003441,-0.00021440,0.00 017178,-0.00002148,-0.00040750,-0.00019135,0.00009298,-0.00003012,0.00 007123,-0.00014747,-0.00005128,-0.00000446,0.00000092,0.00010501,0.002 59143,0.00223669,0.00034057,-0.00052097,0.00003732,-0.00003189,0.00025 996,-0.00003365,0.00010319,-0.00017419,0.00003556,-0.00399001,-0.00032 452,-0.00179130,0.00164075,0.00023931,-0.00082510,0.00023251,-0.000073 47,-0.00026923,-0.01137126,-0.00324339,0.02822762,0.00720743,-0.051637 03,-0.01172161,0.02367114,-0.00382903,-0.02569269,-0.00012222,0.001304 29,0.00065957,-0.00036354,-0.00608345,-0.00325028,-0.01036432,0.059418 27,0.00000263,0.00000334,-0.00004432,-0.00001560,0.00001838,-0.0000031 5,0.00000147,0.00000010,-0.00001389,0.00000095,-0.00000060,0.00000024, -0.00000135,-0.00000074,0.00000334,0.00000395,0.00000417,0.00000219,0. 00000749,-0.00001270,0.00000729,0.00005785,0.00001100,0.00001455,-0.00 000863,-0.00004046,0.00002834,0.00000873,0.00002342,-0.00001294,-0.000 02041,-0.00002011,0.00000227,-0.00005774,-0.00001936,0.00003960,0.0000 1901,0.00002055,0.00002499,0.00024551,-0.00026001,0.00017560,0.0001690 6,-0.00022077,-0.00034451,-0.00038713,0.00012268,0.00014225,-0.0000615 8,-0.00001327,-0.00000979,0.00001748,-0.00001989,-0.00008340,-0.000275 77,0.00143169,0.00120392,-0.00061812,0.00042454,-0.00061985,-0.0000613 7,-0.00019642,-0.00001886,0.00010675,0.00019344,0.00025484,0.00531599, 0.00036469,0.00166518,-0.00229594,-0.00055459,0.00037175,-0.00053863,0 .00008986,0.00041702,0.01031050,0.01164975,-0.03004652,0.10945115,-0.0 1395915,-0.17612995,0.01030002,-0.00279245,-0.00941727,-0.00019809,-0. 00031279,0.00050946,0.00012466,-0.00214107,0.00002156,-0.12468061,0.00 604040,0.20183175,0.00000468,0.00000085,-0.00000922,-0.00000188,0.0000 1014,0.00001391,-0.00001612,-0.00001100,0.00000238,-0.00000519,0.00000 357,-0.00000032,-0.00000517,-0.00000064,0.00000246,0.00000648,0.000002 59,0.00000666,0.00001163,-0.00000620,0.00000821,-0.00010419,-0.0000361 8,0.00004847,0.00002841,0.00008471,-0.00006994,-0.00003847,-0.00005681 ,0.00005139,0.00009233,0.00012810,-0.00011002,-0.00013671,-0.00005095, 0.00006864,0.00010778,-0.00000207,-0.00003010,-0.00022530,0.00003053,0 .00012455,0.00078021,0.00052837,-0.00013693,-0.00006065,-0.00001296,-0 .00005416,0.00015640,-0.00001773,-0.00007745,0.00005932,0.00001548,0.0 0005154,0.00115196,-0.00046370,-0.00033444,0.00011443,0.00026487,0.000 51526,-0.00000963,-0.00005720,0.00002559,-0.00000181,-0.00004134,-0.00 003880,0.00150703,0.00222893,-0.00074307,0.00044457,0.00000284,0.00020 881,-0.00038898,-0.00037408,-0.00039994,-0.00576387,0.00026110,-0.0049 9266,-0.26825152,-0.05507426,-0.07816611,0.00070210,0.00030642,0.00156 544,0.00012731,-0.00059407,-0.00008005,0.00052506,-0.00031521,-0.00028 190,-0.01899216,-0.00587755,-0.00591979,0.28824605,0.00001235,-0.00012 383,0.00003081,0.00000340,-0.00000974,0.00001928,-0.00001470,0.0000181 9,0.00000770,-0.00001066,0.00000425,-0.00000408,0.00000211,0.00000203, 0.00000599,0.00001620,0.00000832,0.00001516,-0.00000560,0.00000759,-0. 00001059,-0.00007590,0.00002220,0.00000213,-0.00006289,-0.00001172,0.0 0001767,-0.00013895,0.00000553,0.00003148,0.00034817,0.00028206,-0.000 28783,-0.00056845,-0.00014740,0.00022277,0.00044846,0.00013581,-0.0001 7352,-0.00062381,-0.00022331,0.00068984,0.00208281,0.00098487,-0.00263 225,-0.00065998,0.00007653,0.00024038,0.00027619,0.00014016,-0.0000581 7,-0.00003463,-0.00003025,-0.00005368,-0.00362222,-0.00767041,-0.00330 159,0.00036628,-0.00139781,0.00112671,-0.00009403,0.00019460,-0.000024 33,-0.00007420,0.00015620,-0.00005940,0.00068386,-0.00346380,0.0033514 7,-0.00003288,-0.00002066,-0.00015997,0.00121549,0.00030769,0.00087220 ,0.02436738,0.00521551,0.01317252,-0.05886958,-0.06453551,-0.02342639, -0.02820629,-0.00332389,-0.00832907,-0.00003401,0.00072661,0.00086588, 0.00051907,0.00136394,0.00010827,0.00305363,0.00135207,0.00054703,0.05 889802,0.06938938,0.00000654,-0.00001094,-0.00001810,-0.00000553,0.000 01407,0.00000466,-0.00000845,-0.00000358,-0.00000367,-0.00000259,0.000 00194,0.00000007,-0.00000285,-0.00000083,0.00000452,0.00000598,0.00000 236,0.00000708,0.00001011,-0.00000666,0.00000781,-0.00000714,-0.000004 84,0.00001778,-0.00000819,-0.00000274,0.,-0.00003908,-0.00000270,0.000 01338,0.00009706,0.00008399,-0.00008927,-0.00019638,-0.00005289,0.0000 8273,0.00014815,0.00004922,-0.00004471,-0.00025181,-0.00016814,0.00024 760,0.00053764,-0.00000319,-0.00081896,-0.00031669,0.00005936,0.000024 16,0.00008236,0.00003015,0.00000304,0.00001921,-0.00000895,-0.00005079 ,-0.00070342,-0.00237471,0.00060680,0.00019154,0.00042165,0.00034655,0 .00000374,-0.00011023,0.00003325,-0.00000547,-0.00003021,-0.00001372,0 .00030702,0.00447075,-0.00208043,-0.00060444,0.00000304,-0.00003460,-0 .00134450,-0.00028985,-0.00040311,-0.02553941,-0.00479834,-0.01417238, -0.07288126,-0.01889291,-0.07784915,-0.01088105,-0.00274919,-0.0045716 3,0.00027781,0.00008861,0.00043742,-0.00003981,0.00057917,0.00001660,0 .02213043,0.00595236,0.00946355,0.08870098,0.01801958,0.08785103,-0.00 000224,-0.00002226,-0.00002531,-0.00001621,-0.00000489,-0.00000092,0.0 0001129,0.00001149,-0.00001203,-0.00000129,-0.00000367,0.00000096,0.00 000195,0.00000234,0.00000073,0.00000595,0.00001092,-0.00000306,-0.0000 0181,-0.00000898,-0.00001012,0.00009079,0.00003697,-0.00002311,-0.0000 1716,-0.00005816,0.00005001,0.00004940,0.00004446,-0.00004027,-0.00009 817,-0.00012339,0.00008250,0.00011983,0.00006625,-0.00006705,-0.000035 26,-0.00004397,0.00003000,-0.00023079,0.00012134,-0.00002676,-0.000052 00,-0.00023421,0.00019355,0.00019808,0.00016553,0.00000833,-0.00010263 ,-0.00002782,0.00008089,0.00002399,-0.00002953,-0.00013431,0.00037213, 0.00018485,0.00026136,-0.00663950,0.00080486,-0.00242057,0.00046195,-0 .00169193,-0.00079976,0.00005211,0.00007560,-0.00012106,-0.00669580,-0 .03780895,-0.01400286,0.00071397,-0.00041241,0.00039724,0.00128728,0.0 0070195,0.00021466,-0.03592917,0.01623139,-0.01811055,-0.00047960,0.00 682408,0.00913647,-0.00104937,0.00240777,-0.00315237,0.00048443,0.0010 5320,0.00012362,0.00013254,-0.00051773,-0.00014021,0.00047130,-0.00050 116,-0.00079437,-0.00021324,0.00041566,0.00014808,0.04685111,-0.000001 38,-0.00003721,0.00000126,-0.00000235,-0.00000202,0.00000032,0.0000018 8,0.00001043,-0.00000219,-0.00000110,0.00000002,-0.00000146,0.00000245 ,0.00000073,0.00000201,0.00000420,0.00000381,0.00000190,-0.00000429,0. 00000027,-0.00000698,-0.00001475,0.00001464,0.00000161,-0.00001209,0.0 0000147,0.00000087,0.00000122,0.00000320,0.00000161,-0.00000207,-0.000 00741,-0.00000737,-0.00000222,0.00001930,-0.00001634,-0.00001900,-0.00 000042,-0.00000379,0.00034826,-0.00006908,-0.00000259,-0.00001429,0.00 006040,-0.00009199,0.00004287,0.00003536,0.00004741,-0.00003432,-0.000 01029,0.00002677,-0.00002742,-0.00002726,-0.00004771,0.00034260,0.0010 4358,-0.00008841,-0.00203260,0.00136107,-0.00041906,0.00029883,-0.0003 1473,0.00007593,0.00000202,0.00013266,0.00011723,0.00295602,-0.0040676 1,-0.00371606,0.00070112,0.00047021,0.00074823,-0.00007345,0.00057584, -0.00002072,-0.01702711,-0.37118119,-0.11018745,0.00156294,-0.02215674 ,-0.01223769,0.00201443,-0.00172318,0.00617514,-0.00026985,-0.00114603 ,-0.00092639,-0.00005043,0.00035391,0.00010459,-0.00083552,0.00110732, -0.00034012,0.00039002,0.00082898,-0.00018189,0.01210159,0.39482376,0. 00001202,0.00001023,-0.00001580,-0.00001453,0.00000053,0.00001921,-0.0 0002068,-0.00001396,0.00000246,-0.00000966,0.00000350,0.00000587,-0.00 000805,0.00000016,0.00000312,0.00001844,0.00001273,0.00000686,0.000022 32,-0.00001603,0.00001310,-0.00010326,-0.00003323,0.00004244,0.0000325 5,0.00007831,-0.00006736,-0.00004228,-0.00005409,0.00004554,0.00009220 ,0.00010806,-0.00007824,-0.00010764,-0.00006501,0.00006776,0.00008822, -0.00002757,-0.00001763,-0.00036130,0.00001224,0.00006047,0.00026302,0 .00013093,0.00008528,-0.00018759,-0.00001168,-0.00001075,0.00019447,0. 00000571,-0.00006600,0.00009632,-0.00006733,0.00002666,0.00024497,0.00 000915,0.00022225,-0.00502450,-0.00005446,-0.00205415,-0.00035608,-0.0 0163003,-0.00003799,-0.00006433,0.00058191,0.00041302,0.00728964,-0.01 348811,-0.00641474,-0.00033675,0.00081682,0.00108110,0.00011070,-0.000 07496,-0.00038468,-0.03195160,-0.14385066,-0.08721174,0.00251027,0.033 73701,0.00597165,-0.00158821,0.00224881,-0.00439865,-0.00026474,0.0011 1491,0.00086258,-0.00014125,0.00010753,0.00004468,0.00015417,0.0003583 1,0.00054851,-0.00002111,-0.00087456,0.00098261,0.02917505,0.12096529, 0.09023373,-0.00012539,-0.00137478,0.00054060,0.00012190,0.00009780,0. 00010954,-0.00017551,0.00011722,0.00014448,-0.00007701,0.00006555,-0.0 0009822,0.00003548,0.00004415,0.00010278,0.00007193,0.00001332,0.00011 293,-0.00000933,0.00006697,-0.00008485,-0.00491697,-0.00016601,0.00088 335,0.00048045,0.00338380,-0.00281371,0.00028888,-0.00266902,0.0017968 8,-0.00282464,0.00440124,-0.00242669,0.00096936,-0.00311628,0.00424234 ,-0.05297383,0.01544985,0.00327975,-0.28701080,0.08119307,0.00564793,- 0.03498315,0.00851007,0.00629995,0.00486804,0.00312064,-0.00024828,0.0 0024538,-0.00214261,0.00142092,-0.00114086,0.00013758,-0.00015749,0.00 881683,-0.00159306,-0.00497314,0.00127568,-0.00082799,-0.00028515,0.00 017777,-0.00018957,0.00046099,0.00017040,0.00053690,-0.00057837,-0.001 33479,-0.00049098,-0.00010540,0.00037932,-0.00002008,-0.00018899,0.000 15742,0.00002777,0.00002135,0.00067007,-0.00126987,-0.00009905,0.00123 962,0.00075865,0.00266498,-0.00581655,0.00022174,-0.00423061,0.0020490 3,-0.00091306,0.00299580,0.00079676,0.00009685,0.00036390,0.00008295,- 0.00031790,-0.00020608,0.00012239,0.00045179,0.00016902,0.00026648,-0. 00033401,0.00027370,0.36448397,0.00002271,0.00017717,-0.00006847,0.000 01973,-0.00004463,-0.00014903,0.00010545,0.00000829,-0.00004338,0.0000 3522,-0.00001940,0.00001507,0.00001501,0.00000045,-0.00002855,-0.00003 519,-0.00001665,-0.00004620,-0.00002936,0.00000676,-0.00001009,0.00156 375,0.00023360,-0.00097974,-0.00016882,-0.00130620,0.00112996,-0.00061 324,0.00027607,-0.00054556,-0.00039118,-0.00084626,0.00064582,0.001853 42,-0.00000227,0.00593658,-0.01737122,0.01211103,-0.00152799,0.0834081 8,-0.08815642,0.01582921,0.04031426,-0.01088952,-0.00103620,-0.0028900 4,-0.00318988,0.00648972,-0.00052615,0.00118229,-0.00161578,0.00172231 ,-0.00015876,0.00000152,-0.00056688,0.00300626,-0.00271138,0.00016686, 0.00034967,-0.00023981,0.00006971,0.00004061,-0.00014025,-0.00019925,- 0.00001560,-0.00004557,-0.00003907,0.00004188,-0.00017205,-0.00003527, 0.00007392,0.00008336,0.00001074,-0.00000609,0.00004638,-0.00013691,-0 .00063795,-0.00011600,0.00006787,0.00025248,0.00126212,-0.00316830,-0. 00457194,-0.00188798,-0.00107502,-0.00832503,0.00238279,-0.00011148,-0 .00058248,0.00061623,0.00007739,-0.00005513,-0.00004654,-0.00007250,-0 .00009901,-0.00002325,0.00016323,-0.00012809,0.00004313,-0.10198051,0. 10047924,0.00000253,0.00007498,-0.00032353,-0.00007997,0.00002036,0.00 010352,-0.00005927,-0.00007595,-0.00000931,-0.00000489,-0.00000288,0.0 0001085,-0.00003342,0.00001599,-0.00001062,0.00001849,0.00000480,0.000 01153,0.00002383,-0.00001288,0.00002753,0.00011988,-0.00060778,-0.0001 0010,-0.00005696,0.00013529,-0.00001400,0.00013377,-0.00005759,-0.0007 8534,0.00090509,-0.00038383,0.00040785,0.00030259,0.00731255,0.0042169 8,0.02506959,-0.00966181,0.00419009,0.00982279,0.01661760,-0.04660863, -0.02065811,0.00664837,0.00241684,0.00258255,0.00604123,0.00131833,-0. 00024912,-0.00134966,-0.00036144,-0.00102885,0.00015832,-0.00001211,-0 .00160125,-0.00259196,0.00148418,-0.00005267,-0.00017265,0.00011405,0. 00001141,0.00002382,0.00004446,-0.00000671,0.00000195,-0.00002128,-0.0 0000639,-0.00000892,0.00008160,0.00000725,-0.00002823,-0.00002040,0.00 002020,-0.00001205,-0.00001700,0.00001593,0.00014960,0.00003563,-0.000 38936,-0.00006634,-0.00041907,-0.00003171,0.00036040,0.00008657,0.0004 7448,0.00070176,-0.00018890,0.00009540,-0.00024980,0.00017829,-0.00002 923,0.00002796,0.00001860,0.00003192,-0.00005849,-0.00002908,-0.000009 97,0.00002357,-0.00000866,-0.01369915,-0.01962523,0.03615483,-0.000535 86,0.00001782,-0.00002587,0.00003053,-0.00005731,0.00004137,-0.0000532 4,0.00015615,0.00001643,-0.00002477,-0.00000549,-0.00004879,-0.0000079 2,-0.00000416,-0.00000109,0.00000054,0.00000541,-0.00001448,-0.0000007 9,-0.00000255,0.00000321,-0.00073481,0.00104520,-0.00041532,0.00084966 ,0.00111704,-0.00110217,0.00111924,-0.00109201,0.00053155,-0.00099660, 0.00350005,-0.00281175,-0.00323953,0.02492804,-0.01588481,-0.07532321, 0.06430924,-0.03537120,0.00860211,-0.01911224,0.01155003,-0.00311129,- 0.00040821,0.00261295,-0.00083809,-0.00012548,0.00002025,-0.00498590,0 .00054433,0.00181584,0.00010974,0.00003807,-0.00004533,0.00039757,-0.0 0091517,0.00072168,-0.00023029,-0.00015694,-0.00010221,0.00000652,0.00 001471,-0.00001565,0.00000149,-0.00004648,0.00004178,0.00003591,-0.000 02721,0.00009772,-0.00000798,-0.00000213,-0.00000084,-0.00000579,-0.00 003467,-0.00001565,-0.00001577,0.00002994,-0.00001561,-0.00003016,-0.0 0002147,-0.00002194,0.00021771,0.00004816,0.00017964,-0.00002558,-0.00 004438,-0.00003532,-0.00003396,-0.00001811,0.00000002,0.00000525,0.000 00909,-0.00000090,-0.00001035,-0.00001798,-0.00000523,-0.00000504,0.00 000574,-0.00000782,0.00210574,0.00042067,-0.00187820,0.07435291,0.0000 3629,0.00009055,-0.00001500,-0.00001731,-0.00002250,-0.00001037,-0.000 01160,-0.00003435,-0.00001546,0.00000450,-0.00000282,0.00001522,-0.000 00904,-0.00000034,-0.00000748,-0.00000509,0.00001295,0.00000218,0.0000 0679,-0.00000493,0.00001148,-0.00018241,-0.00012836,0.00048790,0.00015 420,0.00015268,-0.00021523,0.00043525,-0.00020273,0.00018429,-0.001135 66,-0.00222706,-0.00050211,0.00410650,-0.00283684,0.00333637,0.0644392 6,-0.24702328,0.12990604,0.00548335,-0.00893116,0.00847982,-0.00123848 ,0.00230828,0.00322447,-0.00043609,0.00033955,-0.00071922,0.00134766,0 .00180188,0.00170453,0.00000157,-0.00004889,-0.00000136,0.00006197,-0. 00042172,0.00048808,-0.00008701,-0.00018323,-0.00023217,-0.00001692,0. 00000150,-0.00000545,-0.00001448,-0.00000976,0.00000251,0.00003026,-0. 00004558,0.00012253,-0.00000758,-0.00001008,0.00000099,-0.00000851,-0. 00003247,-0.00001722,0.00000249,0.00004505,-0.00003656,-0.00006867,-0. 00003170,-0.00000603,0.00017112,-0.00003335,0.00013344,-0.00009053,-0. 00002058,-0.00002442,-0.00002285,-0.00000270,-0.00001538,0.00001767,-0 .00000180,-0.00001459,-0.00000381,-0.00001943,-0.00000853,-0.00001085, 0.00000630,-0.00000156,0.00007481,-0.00031347,-0.00342436,-0.07136483, 0.25826789,0.00009546,-0.00006890,0.00012793,-0.00000590,0.00001729,-0 .00008021,0.00004010,-0.00002941,-0.00001383,0.00001583,-0.00000176,0. 00000475,0.00000384,0.00000377,0.00001156,-0.00001597,0.00001241,-0.00 000564,-0.00000205,0.00000191,-0.00001014,0.00041313,0.00026405,0.0001 8551,-0.00034863,-0.00047943,0.00036971,-0.00052379,0.00063191,-0.0000 0542,0.00046722,-0.00146808,-0.00265467,-0.00340529,-0.00021474,0.0039 0446,-0.03421431,0.12999903,-0.11826975,-0.00422019,0.01288032,-0.0022 1317,0.00279932,0.00379903,0.00307179,0.00064657,-0.00051426,-0.000552 89,0.00105654,0.00136041,0.00378422,-0.00001946,-0.00003797,-0.0000720 9,-0.00044612,0.00019042,-0.00004162,0.00019161,-0.00018982,-0.0002085 8,-0.00004748,-0.00001137,0.00000172,-0.00003816,0.00004317,-0.0000368 0,-0.00001715,-0.00004515,0.00007556,0.00000026,-0.00000235,0.00000327 ,-0.00000831,-0.00002686,0.00000125,0.00001110,-0.00001970,-0.00001296 ,-0.00003099,0.00002842,0.00003307,0.00000031,-0.00005552,-0.00002765, -0.00002623,0.00010186,0.00003565,0.00001174,0.00001165,-0.00000320,0. 00001314,-0.00001475,-0.00001298,-0.00000335,-0.00001079,-0.00000316,0 .00000311,-0.00000309,0.00000241,-0.00201465,-0.00336392,-0.00250772,0 .03899328,-0.14291681,0.11616551,0.00097871,-0.00132987,0.00078454,0.0 0012198,0.00044629,-0.00037896,0.00032460,-0.00013260,-0.00000330,0.00 003673,0.00004105,-0.00003096,0.00012282,0.00004090,0.00020655,-0.0000 1329,-0.00003024,-0.00000070,-0.00007149,0.00008196,-0.00021889,0.0070 6692,0.00395642,-0.00539649,-0.01236181,-0.00852807,0.01109167,-0.0148 8936,0.05007191,-0.02792182,-0.14376350,0.13620174,-0.07809287,0.02319 466,-0.01733333,0.01129183,-0.00452244,-0.00035669,0.00118967,0.002953 94,-0.00027177,-0.00040464,0.00051272,-0.00130701,0.00056349,0.0003337 7,-0.00185853,0.00105846,-0.00890400,0.00102480,0.00203284,-0.00049391 ,-0.00037138,0.00021912,-0.00033643,-0.00037607,0.00061877,-0.00021896 ,0.00019741,-0.00017025,0.00001808,0.00002823,-0.00000925,-0.00002233, -0.00007123,0.00004501,-0.00003163,-0.00001162,0.00002812,0.00001606,0 .00000304,-0.00002990,-0.00000331,-0.00004804,0.00002059,0.00003453,-0 .00005937,0.00006027,-0.00006417,0.00008613,-0.00006472,0.00017200,-0. 00005505,0.00001039,0.00003024,0.00000431,0.00000139,-0.00002561,-0.00 001231,0.00000987,-0.00000659,-0.00000521,0.00001564,-0.00000223,-0.00 002811,-0.00000204,0.00001244,-0.00000495,-0.00000887,0.00108979,-0.00 037914,0.00003240,0.00217510,-0.00176133,0.00070991,0.14950259,-0.0006 0115,0.00144699,-0.00118833,-0.00009763,-0.00033732,0.00003097,0.00000 792,-0.00017288,-0.00006141,0.00008369,-0.00004414,0.00011938,-0.00000 820,-0.00003322,-0.00011929,-0.00009457,-0.00002600,-0.00008612,0.0000 6868,-0.00003392,0.00014465,0.00303315,-0.00300707,0.00280374,0.001895 23,0.00644040,-0.00222262,0.04196615,-0.02241532,0.01852061,0.13549239 ,-0.46834523,0.24853598,-0.01281288,-0.04278612,0.04614111,0.01022677, -0.00141156,-0.00169501,-0.00031964,-0.00384219,0.00269896,0.00172473, 0.00308529,-0.00270032,0.00019443,-0.00154686,-0.00029802,-0.00829326, 0.00581535,0.00039761,-0.00041160,-0.00056506,0.00022987,-0.00272673,- 0.00083617,0.00187715,-0.00027759,0.00055574,-0.00062277,0.00003924,-0 .00003711,-0.00005454,-0.00008901,-0.00018035,0.00020226,0.00034777,0. 00013503,0.00016746,-0.00007422,0.00002187,0.00004304,-0.00002694,-0.0 0014743,0.00003351,-0.00029299,-0.00015680,0.00008533,-0.00032970,0.00 020215,-0.00010373,0.00133187,-0.00049471,0.00011241,0.00000803,0.0000 2161,-0.00001713,-0.00020806,-0.00008191,0.00005195,0.00003078,0.00000 544,0.00001985,-0.00010205,-0.00019765,-0.00006446,0.00009065,0.000008 61,-0.00009202,-0.00211490,0.00107675,0.00008518,-0.00256484,-0.000372 45,-0.00006055,-0.16020012,0.53328268,0.00018740,-0.00094168,0.0003436 5,0.00008466,0.00014130,0.00006947,-0.00011485,0.00007333,0.00007185,- 0.00005902,0.00004000,-0.00007951,0.00000398,0.00000437,0.00003194,0.0 0005489,0.00001375,0.00008214,-0.00003165,0.00002852,-0.00006143,-0.00 371600,0.00155863,-0.00054735,0.00282605,0.00034874,0.00328907,-0.0220 3550,0.01681848,0.01193165,-0.07726639,0.24861959,-0.22505588,0.007971 62,0.04687515,-0.01658724,-0.00638432,0.00053642,0.00032758,-0.0005372 5,0.00250133,-0.00253725,-0.00147698,-0.00209844,0.00184966,-0.0000930 2,0.00082377,-0.00118643,0.00857860,-0.00131745,0.00366796,0.00030739, 0.00028210,-0.00053565,0.00201101,0.00081270,-0.00151366,0.00029809,-0 .00041515,0.00047786,-0.00002938,0.00001876,0.00005972,0.00008882,0.00 016365,-0.00014890,-0.00021626,-0.00011456,-0.00020683,0.00002295,-0.0 0002009,-0.00000869,0.00002521,0.00012534,-0.00002103,0.00017279,0.000 11939,-0.00000896,0.00028534,-0.00013816,0.00002171,-0.00102267,0.0003 3911,-0.00013505,-0.00000651,-0.00003806,-0.00000219,0.00015510,0.0000 6319,-0.00002464,-0.00004919,-0.00000259,0.00000481,0.00007770,0.00015 725,0.00005156,-0.00005211,0.00000147,0.00005833,0.00131787,-0.0004078 3,0.00031841,0.00113395,-0.00001552,-0.00109015,0.08357675,-0.31592787 ,0.23194684,0.00341491,-0.00353385,0.00223086,0.00038197,0.00090721,-0 .00010512,-0.00026324,0.00027042,0.00030163,-0.00018182,0.00021733,-0. 00034917,0.00018131,-0.00006903,-0.00016966,0.00017032,0.00003140,0.00 030299,-0.00035963,0.00011911,-0.00037711,0.01249305,0.01589258,-0.014 62667,0.01070729,-0.02465352,0.01561797,-0.17212999,-0.02643019,0.0464 8201,-0.02740272,-0.00857443,0.01384652,-0.00346974,0.00260461,0.00013 210,0.00049485,-0.00028704,-0.00016085,-0.00220217,0.00047204,-0.00002 797,-0.00329622,-0.00089587,0.00130351,0.00336452,0.00043162,-0.000675 15,-0.00910205,0.00204113,0.00041877,-0.00004831,0.00015208,0.00003347 ,0.00222628,0.00092655,-0.00160825,0.00027339,-0.00061984,0.00067906,- 0.00004730,-0.00000447,0.00015960,0.00015476,0.00020173,-0.00019411,-0 .00038897,-0.00013723,-0.00009362,0.00010138,-0.00007009,-0.00007718,0 .00003499,0.00017916,-0.00007619,0.00036250,0.00027996,-0.00017136,0.0 0022394,-0.00025437,0.00014651,-0.00120425,0.00021991,-0.00016865,-0.0 0010583,-0.00009173,-0.00000369,0.00022782,0.00010385,-0.00006572,-0.0 0001069,-0.00001750,-0.00006024,0.00012299,0.00017994,0.00005215,-0.00 012184,-0.00000125,0.00012770,0.00234377,-0.00069531,-0.00000017,-0.00 017036,-0.00001857,0.00013175,0.00550848,-0.00483596,0.00118061,0.5453 3345,0.00008907,-0.00029686,0.00224758,0.00010117,-0.00015828,-0.00002 112,0.00008493,-0.00013205,-0.00003528,0.00001047,0.00003986,0.0000011 9,0.00011844,0.00008874,0.00025696,0.00001703,-0.00000668,0.00000445,0 .00012355,0.00004684,-0.00000643,0.00963002,0.00256329,0.00101938,-0.0 2511106,-0.02231997,0.01971330,-0.01700314,-0.09957498,0.02584587,-0.0 0478768,0.02575274,-0.01634016,0.00393220,-0.00083303,0.00249917,0.000 72853,0.00069682,-0.00117930,-0.00088617,-0.00028127,0.00000126,-0.001 50704,-0.00027721,0.00052861,0.00158229,0.00002478,-0.00039151,-0.0033 2241,0.00082046,-0.00005841,-0.00005164,0.00002859,0.00001968,0.000986 53,0.00032023,-0.00064170,0.00008607,-0.00021148,0.00025089,-0.0000153 9,0.00000774,0.00007314,0.00007039,0.00007583,-0.00008093,-0.00022568, -0.00006687,-0.00003435,0.00006550,-0.00002429,-0.00005381,0.00001386, 0.00006239,-0.00002053,0.00020345,0.00009365,-0.00005200,0.00008032,-0 .00007155,0.00004314,-0.00053197,0.00011176,-0.00007634,-0.00004060,-0 .00003718,0.00000131,0.00010107,0.00004738,-0.00003198,-0.00000703,-0. 00001122,-0.00002267,0.00006138,0.00007834,0.00002636,-0.00005893,-0.0 0000357,0.00005653,0.00135078,-0.00023707,0.00000923,0.00010406,0.0000 3336,0.00013398,-0.00093246,-0.01205401,0.00699260,-0.02626135,0.67304 355,-0.00005518,0.00305680,0.00059266,-0.00004827,-0.00070378,0.000421 32,-0.00024755,-0.00014509,-0.00001028,0.00004504,-0.00008836,0.000092 71,-0.00007260,0.00007142,-0.00025251,-0.00012347,-0.00002331,-0.00014 957,0.00014184,-0.00009695,0.00025882,-0.00855747,0.00074560,0.0102608 9,0.01449352,0.01834121,-0.02389899,0.03926939,0.02798300,-0.10232964, 0.01100377,-0.01568811,0.01162104,-0.00133972,0.00251464,0.00180790,-0 .00087203,-0.00093902,0.00012765,0.00106375,-0.00025180,-0.00050695,0. 00200835,0.00039358,-0.00073832,-0.00213607,-0.00038078,0.00016261,0.0 0525450,-0.00126095,-0.00019048,0.00006144,-0.00004224,-0.00000695,-0. 00130918,-0.00047501,0.00086695,-0.00010829,0.00032718,-0.00033642,0.0 0001580,-0.00000442,-0.00009810,-0.00008578,-0.00010802,0.00010601,0.0 0026086,0.00009597,0.00006734,-0.00007258,0.00003199,0.00005571,-0.000 01898,-0.00008715,0.00002966,-0.00024353,-0.00013870,0.00004806,-0.000 13232,0.00010466,-0.00003324,0.00072985,-0.00011215,0.00012164,0.00005 217,0.00005626,-0.00000319,-0.00013330,-0.00006599,0.00003555,0.000022 00,0.00001378,0.00001833,-0.00008010,-0.00010660,-0.00003533,0.0000677 9,-0.00000006,-0.00007043,-0.00157091,0.00054145,0.00020456,-0.0000233 9,0.00013671,0.00012957,-0.00100921,0.00865711,-0.00891759,-0.05574150 ,-0.39129085,0.54006238,-0.00095440,0.00083178,-0.00044035,-0.00011671 ,-0.00027115,0.00001688,0.00008470,-0.00005105,-0.00010911,0.00004978, -0.00006490,0.00009565,-0.00005148,0.00000999,0.00002421,-0.00005191,- 0.00000808,-0.00007950,0.00008258,-0.00002689,0.00010770,-0.00133604,- 0.00389589,0.00311247,-0.00544699,0.00348546,-0.00016770,0.01628105,-0 .02258166,0.01885313,0.00092691,0.00322543,-0.00287286,0.00008339,-0.0 0050613,0.00021587,0.00000896,-0.00017792,0.00017078,0.00067886,-0.000 36542,0.00016486,0.00094697,0.00046541,-0.00054533,-0.00083358,-0.0001 4521,0.00013934,0.00160295,-0.00015253,-0.00020931,-0.00000256,-0.0000 7350,0.00000965,-0.00082045,-0.00037316,0.00062819,-0.00011446,0.00022 951,-0.00025065,0.00001904,0.00000035,-0.00004534,-0.00004989,-0.00007 398,0.00007315,0.00012454,0.00004501,0.00004155,-0.00003018,0.00002130 ,0.00002085,-0.00001098,-0.00006471,0.00002537,-0.00011699,-0.00009702 ,0.00006263,-0.00008595,0.00009403,-0.00005739,0.00043662,-0.00009441, 0.00005206,0.00003570,0.00003068,0.00000174,-0.00007877,-0.00003498,0. 00002391,0.00000282,0.00000525,0.00002170,-0.00004175,-0.00006554,-0.0 0001908,0.00004281,0.00000037,-0.00004365,-0.00075754,0.00020728,0.000 02583,0.00016778,0.00002795,-0.00007616,-0.00669827,-0.00182181,0.0039 4144,-0.11558484,0.02899892,-0.01554083,0.11052591,-0.00082301,0.00064 738,-0.00086841,-0.00009980,-0.00025355,0.00010113,-0.00005346,0.00009 556,-0.00006462,0.00001449,-0.00003104,0.00003200,-0.00003529,-0.00004 284,-0.00015868,-0.00004476,0.00000654,-0.00003406,0.00001642,-0.00004 127,0.00012343,-0.00435667,-0.00366232,0.00286112,-0.00175829,0.007802 21,-0.00236938,-0.01358972,-0.02239971,0.03688078,0.00654495,-0.009045 94,0.00350080,0.00018135,0.00065451,-0.00082476,-0.00046897,-0.0001245 5,0.00029610,0.00071150,0.00007890,-0.00018832,0.00109523,0.00011271,- 0.00030815,-0.00126191,0.00001834,0.00017191,0.00349740,-0.00094949,0. 00005170,0.00008540,0.00000465,-0.00004395,-0.00064997,-0.00018753,0.0 0038494,-0.00003095,0.00013514,-0.00015770,0.00000758,-0.00000757,-0.0 0006153,-0.00005406,-0.00004867,0.00005273,0.00017450,0.00004979,0.000 01163,-0.00005423,0.00002088,0.00004834,-0.00000979,-0.00003971,0.0000 1503,-0.00016070,-0.00006605,0.00003742,-0.00004235,0.00004142,-0.0000 2950,0.00035924,-0.00005472,0.00006242,0.00002964,0.00002520,-0.000004 84,-0.00007256,-0.00003559,0.00002380,0.00000326,0.00001069,0.00001766 ,-0.00004508,-0.00005151,-0.00001845,0.00004302,0.00000338,-0.00004306 ,-0.00091598,0.00027980,0.00000308,-0.00010682,-0.00002287,0.00000657, 0.00032756,0.00738034,-0.00399908,0.03028897,-0.46913633,0.32603743,-0 .06456904,0.52710108,0.00064468,-0.00132697,-0.00015113,0.00008588,0.0 0046190,-0.00017541,0.00008508,-0.00003129,0.00005573,-0.00002593,0.00 004336,-0.00005208,0.00002724,0.00000911,0.00014556,0.00006385,-0.0000 0023,0.00007097,-0.00008026,0.00005070,-0.00017580,0.00317038,0.002538 69,-0.00429584,0.00425116,-0.00357072,0.00578829,0.01102230,0.03889523 ,-0.01611159,-0.00619759,0.00469436,-0.00384407,-0.00013780,-0.0005127 0,0.00020394,0.00036572,0.00023067,-0.00014860,-0.00071914,0.00008007, 0.00011918,-0.00110967,-0.00022742,0.00040545,0.00121454,0.00007656,-0 .00010057,-0.00316226,0.00081189,0.00010891,-0.00007635,-0.00000064,0. 00000773,0.00074721,0.00026568,-0.00045721,0.00004559,-0.00017553,0.00 017820,-0.00000448,0.00000609,0.00006117,0.00005079,0.00005824,-0.0000 5935,-0.00016554,-0.00006001,-0.00003744,0.00004707,-0.00001898,-0.000 03873,0.00001114,0.00004653,-0.00001502,0.00015561,0.00007757,-0.00001 837,0.00007179,-0.00004908,0.00000756,-0.00041943,0.00005691,-0.000078 40,-0.00002983,-0.00003335,0.00000139,0.00007827,0.00003936,-0.0000192 3,-0.00001588,-0.00000954,-0.00000811,0.00004957,0.00006102,0.00002142 ,-0.00004018,-0.00000006,0.00004160,0.00091604,-0.00029239,-0.00002700 ,0.00002421,-0.00002571,-0.00002759,0.00240548,-0.00392823,0.00404070, -0.01546210,0.32607484,-0.34577252,0.03650791,-0.40347715,0.36305739,- 0.00120438,0.00206805,-0.00102490,-0.00020138,-0.00037664,0.00000600,0 .00014444,-0.00025518,-0.00017997,0.00010193,-0.00014669,0.00020827,-0 .00015750,0.00005709,0.00006819,-0.00009483,-0.00002812,-0.00015972,0. 00016209,-0.00004726,0.00015615,-0.00549687,-0.00417947,0.00519274,-0. 00395376,0.00683139,-0.00448885,-0.04602319,0.00506403,0.00779199,0.00 339976,-0.00560318,0.00362540,-0.00227442,0.00056923,-0.00005694,-0.00 012021,-0.00080393,0.00060807,0.00100212,-0.00047965,0.00020928,0.0016 5051,0.00081955,-0.00096505,-0.00143634,-0.00024934,0.00026345,0.00251 597,-0.00028448,-0.00034930,-0.00004286,-0.00014441,0.00004128,-0.0014 0667,-0.00065471,0.00109533,-0.00021806,0.00041229,-0.00045317,0.00003 650,0.00000488,-0.00007671,-0.00008504,-0.00013240,0.00012654,0.000190 48,0.00007461,0.00007699,-0.00004221,0.00003797,0.00002546,-0.00002031 ,-0.00011914,0.00004848,-0.00017792,-0.00017631,0.00011455,-0.00015793 ,0.00018023,-0.00010213,0.00074359,-0.00016140,0.00008972,0.00006383,0 .00005684,0.00000740,-0.00013617,-0.00005926,0.00003829,0.00000528,0.0 0000580,0.00003718,-0.00006786,-0.00011354,-0.00003086,0.00007035,-0.0 0000083,-0.00007300,-0.00139079,0.00030108,0.00010440,0.00021995,0.000 08017,-0.00013766,-0.00171569,0.00105824,-0.00017116,-0.20573675,0.057 41151,-0.01637038,-0.00933157,0.04764347,-0.03249527,0.48458313,0.0004 4670,-0.00043678,0.00016805,-0.00000764,0.00010054,0.00003955,-0.00013 351,0.00002408,-0.00000063,-0.00001899,0.00005785,-0.00007856,0.000013 81,-0.00006310,-0.00012412,-0.00000104,0.00000594,0.00006282,-0.000072 06,0.00001252,-0.00001393,0.00024057,0.00217678,-0.00254601,-0.0013507 7,-0.00523211,0.00563271,-0.01103038,0.01513861,-0.00185201,0.00020533 ,-0.00379452,0.00366288,-0.00085989,0.00038320,-0.00036233,0.00002101, -0.00006819,0.00011988,-0.00012167,0.00001797,0.00003772,-0.00022312,- 0.00004724,0.00007430,0.00015893,0.00014473,-0.00006115,-0.00081201,-0 .00014276,0.00022877,0.00002133,0.00002453,0.00000334,0.00010150,0.000 07107,-0.00009914,0.00002508,-0.00005268,0.00004690,-0.00000271,-0.000 00499,0.00000640,0.00000473,0.00001475,-0.00000966,0.00000516,-0.00000 661,-0.00001409,-0.00000522,-0.00000460,0.00000693,0.00000246,0.000014 21,-0.00000755,-0.00000235,0.00002476,-0.00000796,0.00002474,-0.000027 02,0.00000405,-0.00006141,0.00000477,-0.00000711,-0.00000656,-0.000007 38,-0.00000263,0.00000971,0.00000463,-0.00000031,-0.00000365,0.0000011 5,0.00000026,0.00000345,0.00000979,0.00000171,-0.00000147,0.00000214,0 .00000392,0.00005217,-0.00002194,-0.00001132,-0.00006414,-0.00001966,0 .00000045,0.00076088,0.00200326,-0.00173830,0.02384738,-0.11253226,0.0 3923116,0.06150632,-0.03286250,0.03851049,0.04615545,0.28354240,-0.000 14596,-0.00017382,-0.00006038,-0.00001539,0.00007604,-0.00004036,-0.00 000151,-0.00011819,0.00000343,0.00002369,0.00004252,-0.00002033,-0.000 00265,-0.00003280,0.00012747,-0.00001304,-0.00000584,0.00000815,0.0000 3491,0.00001433,-0.00001388,0.00079846,-0.00146792,0.00002206,0.002512 75,0.00407518,-0.00152479,0.02094476,-0.00552461,0.00948788,-0.0001734 0,0.00525341,-0.00243965,0.00106203,-0.00086709,-0.00022483,0.00005383 ,0.00030590,-0.00010095,-0.00008685,0.00011381,-0.00001812,-0.00017777 ,-0.00013681,0.00015674,0.00019417,0.00000883,0.00007741,-0.00004677,0 .00005380,-0.00021855,-0.00001440,0.00000524,-0.00001345,0.00022408,0. 00009621,-0.00013104,0.00000971,-0.00005442,0.00004504,0.00000206,0.00 000309,0.00001098,0.00000819,0.00001619,-0.00001647,-0.00003352,-0.000 01838,-0.00002326,0.00000767,-0.00000298,-0.00000481,0.00000237,0.0000 1132,-0.00000162,0.00003507,0.00002029,0.00000807,0.00002918,-0.000010 45,-0.00001061,-0.00012398,0.00001337,-0.00002659,-0.00000562,-0.00000 982,-0.00000008,0.00002075,0.00001144,-0.00000249,-0.00000959,-0.00000 259,0.00000353,0.00001360,0.00001794,0.00000694,-0.00000719,0.00000145 ,0.00000837,0.00024684,-0.00006721,-0.00003908,0.00000848,-0.00002813, -0.00002207,-0.00043823,-0.00177431,0.00154634,0.01228287,0.03155508,- 0.08904764,-0.04326756,0.04122509,0.00280330,-0.14130566,-0.22374800,0 .25624454,0.00011604,-0.00030826,0.00013964,0.00002986,0.00006537,-0.0 0002922,0.00000228,-0.00001109,0.00002506,-0.00000004,0.00003002,-0.00 001629,0.00003483,-0.00000940,0.00005100,0.00001205,0.00000048,0.00001 587,-0.00000559,0.00001151,-0.00002857,0.00117940,0.00032518,-0.000560 76,0.00000438,0.00043731,-0.00029350,-0.00455780,0.00560994,-0.0025584 8,-0.00048108,-0.00184948,0.00155444,-0.00053462,0.00030112,-0.0001265 7,-0.00003466,-0.00009608,0.00007284,-0.00018221,0.00011562,-0.0000438 3,-0.00024420,-0.00010011,0.00012410,0.00027215,-0.00001759,-0.0000194 2,-0.00044415,0.00028351,-0.00010676,-0.00001122,0.00000882,0.00000428 ,0.00020210,0.00008684,-0.00014434,0.00002272,-0.00005664,0.00006296,- 0.00000477,0.00000018,0.00001338,0.00001424,0.00001728,-0.00001805,-0. 00003704,-0.00001278,-0.00000471,0.00001028,-0.00000620,-0.00000814,0. 00000268,0.00001656,-0.00000790,0.00003574,0.00002755,-0.00002226,0.00 001620,-0.00002562,0.00002094,-0.00010665,0.00002047,-0.00001397,-0.00 000940,-0.00000702,0.00000038,0.00002066,0.00000856,-0.00000708,0.0000 0181,-0.00000145,-0.00000822,0.00001114,0.00001578,0.00000465,-0.00001 312,-0.00000087,0.00001387,0.00016538,-0.00006349,0.00000378,-0.000019 73,0.00000471,0.00000454,0.00047195,0.00044071,-0.00047478,-0.04656070 ,-0.02458714,0.03249858,0.01052867,-0.00223309,-0.00183204,-0.21033085 ,-0.11601875,0.14434926,0.25029126,-0.00004125,0.00008596,-0.00005407, -0.00000889,-0.00003356,-0.00000312,0.00000907,0.00002395,-0.00001219, -0.00000307,-0.00002758,0.00002478,-0.00001940,0.00001071,-0.00000738, 0.00000620,0.00000062,-0.00000914,0.00000208,-0.00000287,0.00000790,-0 .00015395,0.00016995,0.00003359,0.00004558,-0.00080065,0.00011058,0.00 371115,0.00030857,0.00248587,0.00043352,0.00088921,-0.00006057,0.00004 565,-0.00025776,-0.00014472,0.00003505,0.00003189,-0.00000359,0.000032 32,-0.00001770,0.00004927,0.00002083,0.00003174,-0.00004379,-0.0000321 8,0.00001845,-0.00002481,-0.00002352,-0.00000053,0.00011789,0.00000457 ,0.00000353,0.00001377,-0.00004108,-0.00002872,0.00002752,-0.00000496, 0.00001779,-0.00001181,-0.00000103,0.00000006,-0.00000205,-0.00000072, -0.00000475,0.00000323,-0.00000166,0.00000433,0.00000835,0.00000231,0. 00000143,-0.00000266,-0.00000089,-0.00000402,0.00000174,-0.00000028,-0 .00000819,-0.00000297,-0.00000984,0.00000602,0.00000460,0.00002350,0.0 0000245,0.00000795,0.00000140,0.00000299,0.00000125,-0.00000420,-0.000 00222,-0.00000138,0.00000364,-0.00000003,-0.00000207,-0.00000214,-0.00 000368,-0.00000097,-0.00000039,-0.00000113,-0.00000084,-0.00002868,-0. 00000068,-0.00001103,0.00000728,0.00000255,-0.00000883,-0.00020044,-0. 00013848,0.00008897,0.01309139,0.01668009,-0.01362201,-0.00246400,-0.0 0603279,0.00038984,-0.15220185,-0.14870961,0.15031174,0.13800661,0.137 41100,0.00000868,-0.00004902,-0.00004209,0.00001727,0.00001056,-0.0000 0330,0.00000752,0.00003822,0.00001177,-0.00000362,0.00000130,-0.000000 09,0.00002110,-0.00000197,0.00001305,0.00001076,0.00000241,-0.00000103 ,-0.00000671,-0.00000428,-0.00000781,-0.00004659,0.00002090,0.00024949 ,-0.00018493,-0.00020679,-0.00050451,-0.00097095,0.00233718,0.00257310 ,-0.00009461,0.00033364,0.00065832,-0.00006311,-0.00012193,-0.00025335 ,-0.00001583,0.00000434,0.00002227,0.00001683,0.00002488,0.00002364,0. 00002166,-0.00000626,-0.00002202,-0.00002241,-0.00002310,-0.00000315,0 .00009528,0.00006340,0.00006286,0.00000734,0.00001083,0.00001232,-0.00 001289,-0.00000677,0.00000316,0.00000410,0.00000329,0.00000427,-0.0000 0312,-0.00000073,-0.00000089,0.00000115,-0.00000065,0.00000019,0.00000 212,0.00000449,0.00000726,0.00000032,-0.00000062,-0.00000092,-0.000000 16,0.00000072,-0.00000121,-0.00000353,-0.00000146,-0.00000966,-0.00000 486,-0.00000291,0.00001062,0.00001289,0.00000493,0.00000539,-0.0000006 3,0.00000162,0.00000039,-0.00000110,-0.00000131,-0.00000143,0.00000433 ,0.00000047,-0.00000386,-0.00000232,-0.00000161,-0.00000106,-0.0000008 6,-0.00000092,0.00000053,-0.00001466,-0.00000536,-0.00001020,-0.000001 28,-0.00000476,-0.00000110,0.00006360,-0.00010427,-0.00004831,-0.00031 358,-0.00507396,0.00852279,-0.00165893,0.00039272,-0.00617666,0.175909 39,0.14199113,-0.17612844,-0.17281240,-0.13920051,0.17119019,-0.001154 33,0.00108550,-0.00257654,0.00042830,0.00042869,-0.00047523,0.00127286 ,0.00033553,-0.00023284,0.00004824,0.00015539,-0.00003128,0.00064625,0 .00040051,-0.00013512,-0.00005100,-0.00001508,-0.00007587,0.00020148,- 0.00001133,-0.00024690,-0.02344088,0.00573033,0.00221459,-0.30786094,0 .10511914,-0.00809685,-0.00111897,0.00303757,0.00010358,0.00169161,0.0 0043465,0.00156127,0.00034862,0.00005887,-0.00033940,-0.00009654,0.000 04156,-0.00009756,0.00005044,0.00006512,-0.00006287,0.00010635,-0.0003 8449,0.00011421,-0.00082764,0.00065218,0.00001986,0.00150416,-0.002569 21,0.00286560,-0.00000506,-0.00001825,0.00002896,-0.00011755,0.0000113 3,-0.00002926,-0.00001923,0.00002836,-0.00003549,0.00000121,0.00000633 ,-0.00000662,-0.00000414,-0.00000887,0.00000390,-0.00000846,-0.0000001 2,0.00000757,0.00000365,0.00000386,-0.00000545,-0.00000299,-0.00000866 ,0.00000349,0.00000944,-0.00000697,0.00000189,-0.00001338,0.00001151,- 0.00000097,0.00001101,-0.00000199,0.00004107,0.00000262,-0.00000037,0. 00000038,-0.00001479,-0.00000670,-0.00000491,0.00000246,-0.00000125,-0 .00000070,0.00000048,-0.00000512,-0.00000018,-0.00000123,-0.00000148,0 .00000072,-0.00000447,0.00001791,0.00002429,-0.00001340,0.00000026,0.0 0000146,-0.00028210,0.00009987,-0.00049300,0.00071725,-0.00040187,-0.0 0115966,-0.00020703,0.00025605,0.00002225,-0.00323048,-0.00280788,0.00 294448,0.00015876,-0.00022732,0.00004898,0.33137134,-0.00245012,-0.000 42183,-0.00091549,-0.00005124,-0.00014321,-0.00025991,0.00050766,-0.00 020088,0.00102561,0.00000074,-0.00013490,0.00012150,-0.00014332,-0.000 11592,0.00047902,0.00013831,0.00002127,-0.00009660,-0.00006055,0.00001 478,-0.00008035,-0.01953375,0.00748840,0.00201863,0.11064543,-0.095415 97,0.01052845,0.02404692,-0.00353295,0.00245113,-0.00216812,0.00041762 ,0.00681481,0.00000507,-0.00004716,-0.00057845,-0.00011771,-0.00003676 ,-0.00022005,-0.00000959,0.00005392,-0.00005485,-0.00016401,-0.0003282 1,0.00002103,-0.00058715,0.00075929,0.00029707,-0.00056361,-0.00035928 ,0.00395615,0.00001447,0.00002986,0.00004414,-0.00001181,0.00003189,-0 .00016424,0.00000496,0.00000805,0.00001106,-0.00000090,0.00000508,-0.0 0000315,-0.00000002,-0.00000004,-0.00000505,-0.00001816,-0.00000138,-0 .00000126,0.00000493,0.00000162,-0.00000552,-0.00000129,0.00000019,0.0 0000175,0.00001610,0.00000012,-0.00000297,-0.00000693,0.00000154,0.000 00341,-0.00003501,-0.00001024,0.00002377,0.00000262,-0.00000177,0.0000 0135,-0.00000274,-0.00000293,-0.00000390,0.00000139,-0.00000039,-0.000 00184,0.00000383,0.00000043,0.00000102,-0.00000439,-0.00000132,0.00000 341,0.00005177,0.00004388,0.00005168,-0.00007131,-0.00002311,0.0000307 6,0.00183105,-0.00162550,-0.00067316,0.00341824,-0.00288024,-0.0024657 6,-0.00081754,0.00106863,-0.00002862,-0.00197119,0.00006981,0.00080672 ,-0.00050361,0.00040847,-0.00041892,-0.11122164,0.09510245,0.00155077, -0.00138103,-0.00179082,0.00046322,0.00006708,0.00021908,-0.00005633,0 .00094948,-0.00055502,-0.00016383,-0.00017215,0.00007949,-0.00030214,0 .00030145,-0.00173232,-0.00002445,0.00001124,0.00008560,-0.00023469,-0 .00000655,-0.00009117,0.02080187,-0.00512108,0.00184017,-0.01279611,0. 01241958,-0.04814209,-0.01503809,0.00737804,0.00656743,0.00296057,0.00 631346,0.00342073,-0.00037213,-0.00049332,-0.00036598,0.00000224,-0.00 023320,-0.00018160,-0.00002530,-0.00008348,0.00004354,-0.00014259,0.00 025199,-0.00033601,0.00106182,-0.00017081,0.00078788,0.00110370,0.0043 4394,0.00046108,0.00001579,0.00003929,0.00002471,0.00009741,-0.0000387 7,-0.00012337,0.00003280,-0.00000567,0.00005855,-0.00000435,-0.0000048 9,-0.00000655,-0.00000087,0.00000522,-0.00000522,0.00001139,0.00000861 ,-0.00000473,-0.00000541,-0.00000132,0.00000853,0.00000269,0.00000917, -0.00000349,-0.00001874,0.00000004,-0.00001136,-0.00000842,-0.00001227 ,0.00001580,0.00000502,-0.00002870,-0.00003270,0.00000489,0.00000340,0 .00000206,0.00001252,0.00000024,0.00000509,0.00000359,0.00000410,-0.00 000448,-0.00000250,-0.00000110,-0.00000342,0.00000073,-0.00000031,-0.0 0000151,-0.00003490,0.00006430,0.00008144,0.00004584,0.00001662,-0.000 02815,-0.00170247,-0.00021369,-0.00126229,-0.00411428,-0.00163577,-0.0 0317505,0.00082833,0.00005403,0.00078192,0.00225816,0.00092942,-0.0004 3461,0.00021546,-0.00047812,-0.00014899,0.00380642,-0.02288492,0.04379 665,-0.06096901,-0.06306498,-0.03952308,0.00049895,0.01329992,0.005157 59,-0.00709394,-0.02561181,-0.01306535,0.00139815,0.00008560,0.0025363 9,-0.00184693,0.00001912,-0.00476559,0.00105459,0.00008324,0.00283067, 0.00013131,-0.00050620,-0.00182043,0.00329348,0.01158941,0.00286178,-0 .00102368,-0.00056682,0.00132124,-0.00007409,0.00065966,-0.00038510,0. 00074664,-0.00006008,0.00000591,-0.00052883,0.00006967,-0.00043983,0.0 0047454,-0.00004606,-0.00013117,-0.00011583,-0.00036743,0.00025009,-0. 00049855,0.00009614,-0.00018286,0.00052521,-0.00058683,0.00005433,0.00 172846,0.00030768,0.00021254,-0.00051216,0.00060092,0.00071264,0.00006 256,-0.00004859,-0.00001905,-0.00000110,0.00002443,0.00002039,-0.00000 774,0.00001444,0.00001925,0.00001580,-0.00001320,-0.00000805,-0.000204 70,-0.00001176,0.00010049,0.00006920,-0.00001715,-0.00007985,0.0000166 4,-0.00000304,-0.00002204,0.00013465,-0.00000194,-0.00002132,-0.000019 98,0.00002972,0.00000735,-0.00004599,0.00000910,-0.00000728,0.00000129 ,-0.00000029,0.00000408,0.00000909,0.00000351,-0.00000435,-0.00000045, -0.00001082,-0.00000646,0.00001433,0.00000248,0.00000301,-0.00001469,- 0.00000891,0.00001653,0.00006689,-0.00001446,0.00004699,0.00002269,0.0 0002484,-0.00000837,-0.00025102,0.00016357,-0.00007219,-0.00045181,-0. 00021996,0.00006365,0.00009230,0.00015648,-0.00009003,0.00016412,-0.00 000149,0.00005989,-0.00002676,-0.00001041,-0.00001425,-0.00010191,-0.0 0017777,-0.00023768,0.06326825,-0.06341750,-0.24678844,-0.11081351,-0. 00136848,0.00232815,0.00063003,0.00159725,0.00292536,-0.00037874,0.000 28055,0.00097511,-0.00014563,0.00044037,0.00037606,0.00089206,0.000408 89,0.00043530,0.00064543,-0.00027611,0.00087974,0.00020137,-0.00263393 ,-0.03019316,0.00170387,0.00358944,0.00056568,-0.00426809,0.00013433,- 0.00165271,0.00199522,-0.00142252,0.00050913,-0.00025206,0.00049442,-0 .00029276,0.00049020,-0.00007712,0.00016304,0.00001305,-0.00014116,0.0 0003450,-0.00000836,-0.00019774,0.00012963,0.00005116,0.00066413,0.000 23842,0.00005367,-0.00392928,-0.00013996,-0.00002043,0.00039320,0.0000 1075,-0.00058358,0.00019700,0.00012759,-0.00019132,0.00008066,-0.00009 895,0.00010220,-0.00000461,-0.00002220,-0.00001226,-0.00000477,0.00003 998,-0.00001510,0.00014541,-0.00000677,-0.00011797,-0.00003828,0.00002 487,0.00006511,-0.00000897,0.00002615,0.00001019,-0.00009800,0.0000285 8,0.00001426,0.00006432,-0.00005656,-0.00001026,-0.00007572,0.00001485 ,-0.00001651,-0.00001375,-0.00001414,-0.00000855,0.00001468,0.00000811 ,0.00000339,-0.00000820,0.00000893,0.00000939,-0.00000766,0.00001855,0 .00000310,0.00000797,0.00000986,-0.00000997,0.00024079,-0.00001566,-0. 00005499,-0.00003711,-0.00003529,0.00002666,0.00056125,-0.00059205,0.0 0030003,0.00157500,0.00052995,-0.00024285,-0.00038852,-0.00044061,0.00 028950,-0.00064290,0.00018444,0.00000438,0.00007454,-0.00003680,-0.000 00892,-0.00028190,-0.00024328,-0.00020353,0.06411007,0.27003663,-0.039 72798,-0.11113114,-0.10677459,-0.00747554,-0.02295590,-0.01262844,-0.0 0036096,0.00073990,-0.00346020,-0.00119091,-0.00052412,0.00040129,0.00 106760,0.00029782,-0.00033535,-0.00337267,0.00030337,-0.00348603,0.001 81569,0.00000386,0.00192406,0.00486029,0.02307229,0.00676402,-0.001946 89,0.00027314,0.00237510,0.00009115,0.00048814,-0.00144031,0.00034435, -0.00032407,0.00029944,-0.00015803,0.00020202,-0.00047825,0.00012308,- 0.00002034,-0.00007731,0.00003493,-0.00018208,0.00008322,0.00016926,0. 00022394,-0.00031622,-0.00045537,-0.00044925,0.00063300,0.00190727,-0. 00040788,0.00030744,0.00010464,0.00004420,-0.00031250,-0.00014009,-0.0 0004267,0.00012750,-0.00007549,-0.00000385,-0.00005929,0.00000202,-0.0 0001672,-0.00004190,-0.00002954,0.00000065,0.00001977,0.00019690,0.000 00201,-0.00009375,-0.00004939,0.00002128,0.00008820,-0.00000534,-0.000 01275,0.00000711,-0.00012537,0.00000616,0.00002708,-0.00000668,-0.0000 1392,0.00001043,0.00008775,-0.00001902,0.00001873,0.00001049,0.0000096 2,0.00000176,-0.00002224,-0.00001112,0.00000462,0.00000545,0.00000959, 0.00000041,-0.00001278,-0.00000906,-0.00000795,0.00001992,0.00000599,- 0.00001180,-0.00018163,0.00010813,0.00000732,0.00000659,0.00001026,-0. 00000639,-0.00015281,0.00037654,-0.00021220,-0.00078776,-0.00030746,-0 .00004094,0.00021856,0.00025977,-0.00010968,0.00033801,-0.00007803,0.0 0000385,-0.00003774,0.00001980,-0.00000149,0.00029174,0.00017254,0.000 16119,0.04461953,0.10985836,0.11662903\\-0.00000677,0.00002474,-0.0000 0955,-0.00000920,-0.00002108,0.00000901,0.00001224,-0.00001167,-0.0000 0131,0.00000023,0.00000256,0.00000075,-0.00000902,0.00000730,0.0000014 0,0.00000860,0.00000811,-0.00000554,-0.00000877,0.00000633,0.00000322, 0.00000161,-0.00001098,0.00001706,0.00000225,0.00001697,-0.00001479,0. 00000513,-0.00002395,0.00001279,-0.00001183,0.00001310,-0.00001720,-0. 00000444,-0.00000798,0.00000417,0.00000740,-0.00000390,-0.00000629,0.0 0000762,-0.00000533,0.00000194,-0.00000371,0.00000108,-0.00000315,-0.0 0000018,0.00000960,-0.00000100,-0.00000167,0.00000472,-0.00000667,-0.0 0000173,-0.00000289,0.00000103,0.00000378,0.00000854,-0.00000148,-0.00 000029,-0.00000144,0.00000291,0.00000036,0.00000278,-0.00000026,-0.000 00168,0.00000440,-0.00000086,-0.00000327,0.00000341,0.00000078,-0.0000 0098,0.00000063,0.00000195,-0.00000179,0.00000285,0.00000291,0.0000007 2,0.00000254,-0.00000033,-0.00000131,0.00000002,0.00000270,-0.00000126 ,0.00000156,-0.00000264,0.00000041,0.00000292,-0.00000145,0.00000046,0 .00000169,-0.00000034,-0.00000017,-0.00000009,0.00000051,0.00000006,0. 00000011,0.00000031,-0.00000153,0.00000220,0.00000260,-0.00000286,-0.0 0000014,-0.00000393,0.00000085,-0.00000116,-0.00000260,0.00001073,-0.0 0001268,0.00001288,0.00000473,0.00000487,-0.00002435,-0.00000064,-0.00 000891,0.00000777,-0.00000230,-0.00000808,0.00000549,-0.00000053,-0.00 000391,0.00000014,0.00000390,-0.00000267,0.00000394,0.00000486,-0.0000 0618,0.00000747\\\@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 2 hours 31 minutes 41.0 seconds. File lengths (MBytes): RWF= 765 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 10 18:47:22 2019.