Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385895/Gau-14478.inp" -scrdir="/scratch/webmo-13362/385895/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14479. 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 24-Jun-2019 ****************************************** -------------------------------------------- #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; ------------------- C13H13N3 chantix Cs ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 N 4 B8 5 A7 6 D6 0 H 8 B9 9 A8 4 D7 0 H 7 B10 8 A9 9 D8 0 C 5 B11 4 A10 9 D9 0 C 2 B12 3 A11 4 D10 0 C 13 B13 2 A12 3 D11 0 C 14 B14 13 A13 2 D12 0 N 15 B15 14 A14 13 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 16 B19 15 A18 14 D17 0 H 15 B20 14 A19 13 D18 0 H 15 B21 14 A20 13 D19 0 C 1 B22 2 A21 3 D20 0 H 23 B23 1 A22 2 D21 0 H 23 B24 1 A23 2 D22 0 H 14 B25 13 A24 2 D23 0 H 12 B26 13 A25 2 D24 0 H 3 B27 4 A26 5 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.5196 B2 1.36938 B3 1.42419 B4 1.43501 B5 1.36234 B6 1.31879 B7 1.41721 B8 1.36234 B9 1.0894 B10 1.0894 B11 1.42419 B12 1.4308 B13 1.5196 B14 1.54928 B15 1.46363 B16 1.54928 B17 1.10781 B18 1.09671 B19 1.01574 B20 1.09671 B21 1.10781 B22 1.54865 B23 1.09588 B24 1.0962 B25 1.09466 B26 1.08649 B27 1.08649 B28 1.09466 A1 130.70096 A2 118.89758 A3 119.83742 A4 120.96635 A5 116.46675 A6 122.56641 A7 120.96635 A8 117.29767 A9 120.1359 A10 119.83742 A11 121.26449 A12 108.03452 A13 110.49436 A14 109.7117 A15 110.49436 A16 107.6959 A17 110.24996 A18 110.87425 A19 110.24996 A20 107.6959 A21 100.71122 A22 111.15542 A23 112.99882 A24 113.84806 A25 123.02769 A26 118.07314 A27 113.84806 D1 179.67144 D2 0.25665 D3 -179.62665 D4 -0.24882 D5 0.25316 D6 0. D7 179.79502 D8 -179.95049 D9 179.62665 D10 -0.26045 D11 179.9457 D12 85.2129 D13 -47.19812 D14 94.84832 D15 171.60898 D16 -71.48783 D17 -177.71254 D18 71.48783 D19 -171.60898 D20 -151.72151 D21 73.0851 D22 -164.7029 D23 -150.72664 D24 179.79225 D25 179.81176 D26 -29.21214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 estimate D2E/DX2 ! ! R2 R(1,17) 1.5493 estimate D2E/DX2 ! ! R3 R(1,23) 1.5487 estimate D2E/DX2 ! ! R4 R(1,29) 1.0947 estimate D2E/DX2 ! ! R5 R(2,3) 1.3694 estimate D2E/DX2 ! ! R6 R(2,13) 1.4308 estimate D2E/DX2 ! ! R7 R(3,4) 1.4242 estimate D2E/DX2 ! ! R8 R(3,28) 1.0865 estimate D2E/DX2 ! ! R9 R(4,5) 1.435 estimate D2E/DX2 ! ! R10 R(4,9) 1.3623 estimate D2E/DX2 ! ! R11 R(5,6) 1.3623 estimate D2E/DX2 ! ! R12 R(5,12) 1.4242 estimate D2E/DX2 ! ! R13 R(6,7) 1.3188 estimate D2E/DX2 ! ! R14 R(7,8) 1.4172 estimate D2E/DX2 ! ! R15 R(7,11) 1.0894 estimate D2E/DX2 ! ! R16 R(8,9) 1.3188 estimate D2E/DX2 ! ! R17 R(8,10) 1.0894 estimate D2E/DX2 ! ! R18 R(12,13) 1.3694 estimate D2E/DX2 ! ! R19 R(12,27) 1.0865 estimate D2E/DX2 ! ! R20 R(13,14) 1.5196 estimate D2E/DX2 ! ! R21 R(14,15) 1.5493 estimate D2E/DX2 ! ! R22 R(14,23) 1.5487 estimate D2E/DX2 ! ! R23 R(14,26) 1.0947 estimate D2E/DX2 ! ! R24 R(15,16) 1.4636 estimate D2E/DX2 ! ! R25 R(15,21) 1.0967 estimate D2E/DX2 ! ! R26 R(15,22) 1.1078 estimate D2E/DX2 ! ! R27 R(16,17) 1.4636 estimate D2E/DX2 ! ! R28 R(16,20) 1.0157 estimate D2E/DX2 ! ! R29 R(17,18) 1.1078 estimate D2E/DX2 ! ! R30 R(17,19) 1.0967 estimate D2E/DX2 ! ! R31 R(23,24) 1.0959 estimate D2E/DX2 ! ! R32 R(23,25) 1.0962 estimate D2E/DX2 ! ! A1 A(2,1,17) 110.4944 estimate D2E/DX2 ! ! A2 A(2,1,23) 100.7112 estimate D2E/DX2 ! ! A3 A(2,1,29) 113.8481 estimate D2E/DX2 ! ! A4 A(17,1,23) 107.5118 estimate D2E/DX2 ! ! A5 A(17,1,29) 109.7716 estimate D2E/DX2 ! ! A6 A(23,1,29) 114.0693 estimate D2E/DX2 ! ! A7 A(1,2,3) 130.701 estimate D2E/DX2 ! ! A8 A(1,2,13) 108.0345 estimate D2E/DX2 ! ! A9 A(3,2,13) 121.2645 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.8976 estimate D2E/DX2 ! ! A11 A(2,3,28) 123.0277 estimate D2E/DX2 ! ! A12 A(4,3,28) 118.0731 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.8374 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.1952 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.9663 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.9663 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.8374 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.1952 estimate D2E/DX2 ! ! A19 A(5,6,7) 116.4667 estimate D2E/DX2 ! ! A20 A(6,7,8) 122.5664 estimate D2E/DX2 ! ! A21 A(6,7,11) 117.2977 estimate D2E/DX2 ! ! A22 A(8,7,11) 120.1359 estimate D2E/DX2 ! ! A23 A(7,8,9) 122.5664 estimate D2E/DX2 ! ! A24 A(7,8,10) 120.1359 estimate D2E/DX2 ! ! A25 A(9,8,10) 117.2977 estimate D2E/DX2 ! ! A26 A(4,9,8) 116.4667 estimate D2E/DX2 ! ! A27 A(5,12,13) 118.8976 estimate D2E/DX2 ! ! A28 A(5,12,27) 118.0731 estimate D2E/DX2 ! ! A29 A(13,12,27) 123.0277 estimate D2E/DX2 ! ! A30 A(2,13,12) 121.2645 estimate D2E/DX2 ! ! A31 A(2,13,14) 108.0345 estimate D2E/DX2 ! ! A32 A(12,13,14) 130.701 estimate D2E/DX2 ! ! A33 A(13,14,15) 110.4944 estimate D2E/DX2 ! ! A34 A(13,14,23) 100.7112 estimate D2E/DX2 ! ! A35 A(13,14,26) 113.8481 estimate D2E/DX2 ! ! A36 A(15,14,23) 107.5118 estimate D2E/DX2 ! ! A37 A(15,14,26) 109.7716 estimate D2E/DX2 ! ! A38 A(23,14,26) 114.0693 estimate D2E/DX2 ! ! A39 A(14,15,16) 109.7117 estimate D2E/DX2 ! ! A40 A(14,15,21) 110.25 estimate D2E/DX2 ! ! A41 A(14,15,22) 107.6959 estimate D2E/DX2 ! ! A42 A(16,15,21) 107.8912 estimate D2E/DX2 ! ! A43 A(16,15,22) 113.848 estimate D2E/DX2 ! ! A44 A(21,15,22) 107.4109 estimate D2E/DX2 ! ! A45 A(15,16,17) 115.6156 estimate D2E/DX2 ! ! A46 A(15,16,20) 110.8743 estimate D2E/DX2 ! ! A47 A(17,16,20) 110.8743 estimate D2E/DX2 ! ! A48 A(1,17,16) 109.7117 estimate D2E/DX2 ! ! A49 A(1,17,18) 107.6959 estimate D2E/DX2 ! ! A50 A(1,17,19) 110.25 estimate D2E/DX2 ! ! A51 A(16,17,18) 113.848 estimate D2E/DX2 ! ! A52 A(16,17,19) 107.8912 estimate D2E/DX2 ! ! A53 A(18,17,19) 107.4109 estimate D2E/DX2 ! ! A54 A(1,23,14) 99.9441 estimate D2E/DX2 ! ! A55 A(1,23,24) 111.1554 estimate D2E/DX2 ! ! A56 A(1,23,25) 112.9988 estimate D2E/DX2 ! ! A57 A(14,23,24) 111.1554 estimate D2E/DX2 ! ! A58 A(14,23,25) 112.9988 estimate D2E/DX2 ! ! A59 A(24,23,25) 108.4578 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 94.8483 estimate D2E/DX2 ! ! D2 D(17,1,2,13) -85.2129 estimate D2E/DX2 ! ! D3 D(23,1,2,3) -151.7215 estimate D2E/DX2 ! ! D4 D(23,1,2,13) 28.2173 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -29.2121 estimate D2E/DX2 ! ! D6 D(29,1,2,13) 150.7266 estimate D2E/DX2 ! ! D7 D(2,1,17,16) 47.1981 estimate D2E/DX2 ! ! D8 D(2,1,17,18) 171.609 estimate D2E/DX2 ! ! D9 D(2,1,17,19) -71.4878 estimate D2E/DX2 ! ! D10 D(23,1,17,16) -61.8277 estimate D2E/DX2 ! ! D11 D(23,1,17,18) 62.5831 estimate D2E/DX2 ! ! D12 D(23,1,17,19) 179.4863 estimate D2E/DX2 ! ! D13 D(29,1,17,16) 173.5703 estimate D2E/DX2 ! ! D14 D(29,1,17,18) -62.0188 estimate D2E/DX2 ! ! D15 D(29,1,17,19) 54.8844 estimate D2E/DX2 ! ! D16 D(2,1,23,14) -44.349 estimate D2E/DX2 ! ! D17 D(2,1,23,24) 73.0851 estimate D2E/DX2 ! ! D18 D(2,1,23,25) -164.7029 estimate D2E/DX2 ! ! D19 D(17,1,23,14) 71.3296 estimate D2E/DX2 ! ! D20 D(17,1,23,24) -171.2363 estimate D2E/DX2 ! ! D21 D(17,1,23,25) -49.0243 estimate D2E/DX2 ! ! D22 D(29,1,23,14) -166.7036 estimate D2E/DX2 ! ! D23 D(29,1,23,24) -49.2695 estimate D2E/DX2 ! ! D24 D(29,1,23,25) 72.9425 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 179.6714 estimate D2E/DX2 ! ! D26 D(1,2,3,28) 0.1396 estimate D2E/DX2 ! ! D27 D(13,2,3,4) -0.2605 estimate D2E/DX2 ! ! D28 D(13,2,3,28) -179.7922 estimate D2E/DX2 ! ! D29 D(1,2,13,12) -179.9457 estimate D2E/DX2 ! ! D30 D(1,2,13,14) 0.0 estimate D2E/DX2 ! ! D31 D(3,2,13,12) 0.0 estimate D2E/DX2 ! ! D32 D(3,2,13,14) 179.9457 estimate D2E/DX2 ! ! D33 D(2,3,4,5) 0.2567 estimate D2E/DX2 ! ! D34 D(2,3,4,9) -179.3766 estimate D2E/DX2 ! ! D35 D(28,3,4,5) 179.8118 estimate D2E/DX2 ! ! D36 D(28,3,4,9) 0.1785 estimate D2E/DX2 ! ! D37 D(3,4,5,6) -179.6266 estimate D2E/DX2 ! ! D38 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D39 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D40 D(9,4,5,12) 179.6266 estimate D2E/DX2 ! ! D41 D(3,4,9,8) 179.8778 estimate D2E/DX2 ! ! D42 D(5,4,9,8) 0.2488 estimate D2E/DX2 ! ! D43 D(4,5,6,7) -0.2488 estimate D2E/DX2 ! ! D44 D(12,5,6,7) -179.8778 estimate D2E/DX2 ! ! D45 D(4,5,12,13) -0.2567 estimate D2E/DX2 ! ! D46 D(4,5,12,27) -179.8118 estimate D2E/DX2 ! ! D47 D(6,5,12,13) 179.3766 estimate D2E/DX2 ! ! D48 D(6,5,12,27) -0.1785 estimate D2E/DX2 ! ! D49 D(5,6,7,8) 0.2532 estimate D2E/DX2 ! ! D50 D(5,6,7,11) -179.795 estimate D2E/DX2 ! ! D51 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D52 D(6,7,8,10) 179.9505 estimate D2E/DX2 ! ! D53 D(11,7,8,9) -179.9505 estimate D2E/DX2 ! ! D54 D(11,7,8,10) 0.0 estimate D2E/DX2 ! ! D55 D(7,8,9,4) -0.2532 estimate D2E/DX2 ! ! D56 D(10,8,9,4) 179.795 estimate D2E/DX2 ! ! D57 D(5,12,13,2) 0.2605 estimate D2E/DX2 ! ! D58 D(5,12,13,14) -179.6714 estimate D2E/DX2 ! ! D59 D(27,12,13,2) 179.7922 estimate D2E/DX2 ! ! D60 D(27,12,13,14) -0.1396 estimate D2E/DX2 ! ! D61 D(2,13,14,15) 85.2129 estimate D2E/DX2 ! ! D62 D(2,13,14,23) -28.2173 estimate D2E/DX2 ! ! D63 D(2,13,14,26) -150.7266 estimate D2E/DX2 ! ! D64 D(12,13,14,15) -94.8483 estimate D2E/DX2 ! ! D65 D(12,13,14,23) 151.7215 estimate D2E/DX2 ! ! D66 D(12,13,14,26) 29.2121 estimate D2E/DX2 ! ! D67 D(13,14,15,16) -47.1981 estimate D2E/DX2 ! ! D68 D(13,14,15,21) 71.4878 estimate D2E/DX2 ! ! D69 D(13,14,15,22) -171.609 estimate D2E/DX2 ! ! D70 D(23,14,15,16) 61.8277 estimate D2E/DX2 ! ! D71 D(23,14,15,21) -179.4863 estimate D2E/DX2 ! ! D72 D(23,14,15,22) -62.5831 estimate D2E/DX2 ! ! D73 D(26,14,15,16) -173.5703 estimate D2E/DX2 ! ! D74 D(26,14,15,21) -54.8844 estimate D2E/DX2 ! ! D75 D(26,14,15,22) 62.0188 estimate D2E/DX2 ! ! D76 D(13,14,23,1) 44.349 estimate D2E/DX2 ! ! D77 D(13,14,23,24) -73.0851 estimate D2E/DX2 ! ! D78 D(13,14,23,25) 164.7029 estimate D2E/DX2 ! ! D79 D(15,14,23,1) -71.3296 estimate D2E/DX2 ! ! D80 D(15,14,23,24) 171.2363 estimate D2E/DX2 ! ! D81 D(15,14,23,25) 49.0243 estimate D2E/DX2 ! ! D82 D(26,14,23,1) 166.7036 estimate D2E/DX2 ! ! D83 D(26,14,23,24) 49.2695 estimate D2E/DX2 ! ! D84 D(26,14,23,25) -72.9425 estimate D2E/DX2 ! ! D85 D(14,15,16,17) -50.4294 estimate D2E/DX2 ! ! D86 D(14,15,16,20) -177.7125 estimate D2E/DX2 ! ! D87 D(21,15,16,17) -170.5621 estimate D2E/DX2 ! ! D88 D(21,15,16,20) 62.1548 estimate D2E/DX2 ! ! D89 D(22,15,16,17) 70.3281 estimate D2E/DX2 ! ! D90 D(22,15,16,20) -56.955 estimate D2E/DX2 ! ! D91 D(15,16,17,1) 50.4294 estimate D2E/DX2 ! ! D92 D(15,16,17,18) -70.3281 estimate D2E/DX2 ! ! D93 D(15,16,17,19) 170.5621 estimate D2E/DX2 ! ! D94 D(20,16,17,1) 177.7125 estimate D2E/DX2 ! ! D95 D(20,16,17,18) 56.955 estimate D2E/DX2 ! ! D96 D(20,16,17,19) -62.1548 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 174 maximum allowed number of steps= 174. 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 1.519600 3 6 0 1.038162 0.000000 2.412590 4 6 0 0.746853 0.007150 3.806647 5 6 0 -0.617651 0.008608 4.250910 6 7 0 -0.922543 0.023012 5.578619 7 6 0 0.096541 0.030191 6.415648 8 6 0 1.444119 0.028751 5.976895 9 7 0 1.775028 0.020129 4.700327 10 1 0 2.255866 0.035706 6.703406 11 1 0 -0.131845 0.038258 7.480812 12 6 0 -1.673896 0.002898 3.295599 13 6 0 -1.360500 0.001454 1.962560 14 6 0 -2.255178 0.002410 0.734255 15 6 0 -2.478189 -1.443514 0.224502 16 7 0 -1.196774 -2.147961 0.161688 17 6 0 -0.122655 -1.446031 -0.542428 18 1 0 -0.271877 -1.383063 -1.638329 19 1 0 0.809818 -1.996755 -0.369315 20 1 0 -1.317612 -3.086932 -0.206372 21 1 0 -3.131055 -1.992544 0.913779 22 1 0 -3.002672 -1.380145 -0.749220 23 6 0 -1.340066 0.720902 -0.287831 24 1 0 -1.267725 1.792300 -0.069162 25 1 0 -1.677488 0.600130 -1.323788 26 1 0 -3.221163 0.493007 0.890699 27 1 0 -2.696163 0.007325 3.663594 28 1 0 2.081136 0.002220 2.108171 29 1 0 0.873868 0.488631 -0.442586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519600 0.000000 3 C 2.626476 1.369384 0.000000 4 C 3.879227 2.405914 1.424186 0.000000 5 C 4.295557 2.800290 2.474109 1.435007 0.000000 6 N 5.654433 4.162602 3.724062 2.434548 1.362343 7 C 6.416446 4.897093 4.112424 2.688927 2.279611 8 C 6.148950 4.685487 3.587464 2.279611 2.688927 9 N 5.024362 3.642549 2.403563 1.362343 2.434548 10 H 7.072896 5.653499 4.460401 3.266367 3.777906 11 H 7.482072 5.962793 5.201658 3.777906 3.266367 12 C 3.696337 2.440514 2.852187 2.474109 1.424186 13 C 2.388012 1.430795 2.440514 2.800290 2.405914 14 C 2.371701 2.388012 3.696337 4.295557 3.879227 15 C 2.876727 3.146813 4.385908 5.033596 4.667143 16 N 2.464173 2.808901 3.830827 4.659175 4.659175 17 C 1.549283 2.521509 3.488644 4.667143 5.033596 18 H 2.161228 3.458222 4.476496 5.711240 6.061308 19 H 2.186145 2.865456 3.431934 4.632306 5.235039 20 H 3.362713 3.774153 4.683779 5.471716 5.471716 21 H 3.822137 3.760420 4.857885 5.235039 4.632306 22 H 3.388536 4.008539 5.313209 6.061308 5.711240 23 C 1.548652 2.362685 3.669870 4.650744 4.650744 24 H 2.196417 2.709913 3.832565 4.718811 4.718811 25 H 2.219580 3.355439 4.657836 5.705297 5.705297 26 H 3.378209 3.318805 4.549842 4.948127 4.278310 27 H 4.548765 3.444715 3.938305 3.445987 2.159897 28 H 2.962350 2.162764 1.086494 2.159897 3.445987 29 H 1.094663 2.202857 2.901342 4.278310 4.948127 6 7 8 9 10 6 N 0.000000 7 C 1.318788 0.000000 8 C 2.399947 1.417206 0.000000 9 N 2.836952 2.399947 1.318788 0.000000 10 H 3.371586 2.178421 1.089403 2.060042 0.000000 11 H 2.060042 1.089403 2.178421 3.371586 2.511082 12 C 2.403563 3.587464 4.112424 3.724062 5.201658 13 C 3.642549 4.685487 4.897093 4.162602 5.962793 14 C 5.024362 6.148950 6.416446 5.654433 7.482072 15 C 5.765181 6.865226 7.116326 6.345481 8.159385 16 N 5.842214 6.747520 6.747520 5.842214 7.712535 17 C 6.345481 7.116326 6.865226 5.765181 7.768849 18 H 7.381380 8.185327 7.932812 6.807154 8.831022 19 H 6.516016 7.117093 6.691741 5.540824 7.499690 20 H 6.579814 7.454357 7.454357 6.579814 8.382461 21 H 5.540824 6.691741 7.117093 6.516016 8.164099 22 H 6.807154 7.932812 8.185327 7.381380 9.230303 23 C 5.922551 6.890396 6.890396 5.922551 7.891617 24 H 5.928487 6.857041 6.857041 5.928487 7.833836 25 H 6.967513 7.960583 7.960583 6.967513 8.956879 26 H 5.242246 6.461147 6.917354 6.300699 7.999658 27 H 2.610229 3.920908 4.742759 4.589829 5.810667 28 H 4.589829 4.742759 3.920908 2.610229 4.598678 29 H 6.300699 6.917354 6.461147 5.242246 7.292480 11 12 13 14 15 11 H 0.000000 12 C 4.460401 0.000000 13 C 5.653499 1.369384 0.000000 14 C 7.072896 2.626476 1.519600 0.000000 15 C 7.768849 3.488644 2.521509 1.549283 0.000000 16 N 7.712535 3.830827 2.808901 2.464173 1.463631 17 C 8.159385 4.385908 3.146813 2.876727 2.477242 18 H 9.230303 5.313209 4.008539 3.388536 2.888184 19 H 8.164099 4.857885 3.760420 3.822137 3.386693 20 H 8.382461 4.683779 3.774153 3.362713 2.057525 21 H 7.499690 3.431934 2.865456 2.186145 1.096709 22 H 8.831022 4.476496 3.458222 2.161228 1.107806 23 C 7.891617 3.669870 2.362685 1.548652 2.498501 24 H 7.833836 3.832565 2.709913 2.196417 3.467269 25 H 8.956879 4.657836 3.355439 2.219580 2.686039 26 H 7.292480 2.901342 2.202857 1.094663 2.178519 27 H 4.598678 1.086494 2.162764 2.962350 3.738957 28 H 5.810667 3.938305 3.444715 4.548765 5.140603 29 H 7.999658 4.549842 3.318805 3.378209 3.926127 16 17 18 19 20 16 N 0.000000 17 C 1.463631 0.000000 18 H 2.163462 1.107806 0.000000 19 H 2.081163 1.096709 1.776818 0.000000 20 H 1.015744 2.057525 2.459112 2.396038 0.000000 21 H 2.081163 3.386693 3.880673 4.144494 2.396038 22 H 2.163462 2.888184 2.871892 3.880673 2.459112 23 C 2.907400 2.498501 2.718739 3.466165 3.808771 24 H 3.947655 3.467269 3.679257 4.331653 4.881415 25 H 3.160653 2.686039 2.451067 3.720420 3.869438 26 H 3.406512 3.926127 4.314384 4.902588 4.200361 27 H 4.376844 5.140603 5.993390 5.707241 5.143098 28 H 4.376844 3.738957 4.635941 3.427841 5.143098 29 H 3.406512 2.178519 2.499155 2.487291 4.200361 21 22 23 24 25 21 H 0.000000 22 H 1.776818 0.000000 23 C 3.466165 2.718739 0.000000 24 H 4.331653 3.679257 1.095875 0.000000 25 H 3.720420 2.451067 1.096196 1.778556 0.000000 26 H 2.487291 2.499155 2.231457 2.534841 2.701548 27 H 3.427841 4.635941 4.238154 4.377218 5.124753 28 H 5.707241 5.993390 4.238154 4.377218 5.124753 29 H 4.902588 4.314384 2.231457 2.534841 2.701548 26 27 28 29 26 H 0.000000 27 H 2.863644 0.000000 28 H 5.462370 5.024137 0.000000 29 H 4.306617 5.462370 2.863644 0.000000 Stoichiometry C13H13N3 Framework group CS[SG(CH3N),X(C12H10N2)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597714 -2.073226 1.185850 2 6 0 0.394932 -0.642584 0.715398 3 6 0 0.231760 0.516510 1.426094 4 6 0 0.065159 1.740621 0.717504 5 6 0 0.065159 1.740621 -0.717504 6 7 0 -0.084830 2.899120 -1.418476 7 6 0 -0.232617 4.000683 -0.708603 8 6 0 -0.232617 4.000683 0.708603 9 7 0 -0.084830 2.899120 1.418476 10 1 0 -0.357088 4.934580 1.255541 11 1 0 -0.357088 4.934580 -1.255541 12 6 0 0.231760 0.516510 -1.426094 13 6 0 0.394932 -0.642584 -0.715398 14 6 0 0.597714 -2.073226 -1.185850 15 6 0 -0.756490 -2.823977 -1.238621 16 7 0 -1.499934 -2.588764 0.000000 17 6 0 -0.756490 -2.823977 1.238621 18 1 0 -0.541575 -3.892671 1.435946 19 1 0 -1.364417 -2.452139 2.072247 20 1 0 -2.375417 -3.103803 0.000000 21 1 0 -1.364417 -2.452139 -2.072247 22 1 0 -0.541575 -3.892671 -1.435946 23 6 0 1.406729 -2.654239 0.000000 24 1 0 2.435326 -2.276178 0.000000 25 1 0 1.439692 -3.749939 0.000000 26 1 0 1.103549 -2.153495 -2.153308 27 1 0 0.230370 0.550077 -2.512068 28 1 0 0.230370 0.550077 2.512068 29 1 0 1.103549 -2.153495 2.153308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4212678 0.3568239 0.3236098 Standard basis: 6-31G(d) (6D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 123 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 123 symmetry adapted basis functions of A" symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1059.7736331243 Hartrees. NAtoms= 29 NActive= 29 NUniq= 17 SFac= 2.91D+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= 266 RedAO= T EigKep= 2.30D-04 NBF= 143 123 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 143 123 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Initial guess 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') 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") The electronic state of the initial guess is 1-A'. 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) = -667.458257630 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0096 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33805 -14.33805 -14.32000 -10.22487 -10.22449 Alpha occ. eigenvalues -- -10.22440 -10.22407 -10.21415 -10.21414 -10.19905 Alpha occ. eigenvalues -- -10.19904 -10.19551 -10.19508 -10.18883 -10.18835 Alpha occ. eigenvalues -- -10.18834 -0.96988 -0.91979 -0.90012 -0.85980 Alpha occ. eigenvalues -- -0.80683 -0.77354 -0.73561 -0.73465 -0.65792 Alpha occ. eigenvalues -- -0.65085 -0.64031 -0.60892 -0.60587 -0.55374 Alpha occ. eigenvalues -- -0.52871 -0.51044 -0.50460 -0.49712 -0.45565 Alpha occ. eigenvalues -- -0.44977 -0.44682 -0.43582 -0.43134 -0.42373 Alpha occ. eigenvalues -- -0.41676 -0.40452 -0.39627 -0.39320 -0.36883 Alpha occ. eigenvalues -- -0.34478 -0.34228 -0.33080 -0.32978 -0.31661 Alpha occ. eigenvalues -- -0.31132 -0.29808 -0.23906 -0.23732 -0.23436 Alpha occ. eigenvalues -- -0.21974 Alpha virt. eigenvalues -- -0.05902 -0.01453 0.01695 0.07710 0.08255 Alpha virt. eigenvalues -- 0.12109 0.12253 0.12704 0.12934 0.13752 Alpha virt. eigenvalues -- 0.15120 0.15207 0.16349 0.16480 0.17042 Alpha virt. eigenvalues -- 0.17840 0.18847 0.18893 0.19988 0.21131 Alpha virt. eigenvalues -- 0.21733 0.22551 0.23201 0.24435 0.25881 Alpha virt. eigenvalues -- 0.27379 0.28288 0.30067 0.31252 0.34015 Alpha virt. eigenvalues -- 0.35742 0.37063 0.38919 0.40229 0.47627 Alpha virt. eigenvalues -- 0.49534 0.50697 0.51342 0.52490 0.53383 Alpha virt. eigenvalues -- 0.53549 0.53975 0.54076 0.55365 0.55517 Alpha virt. eigenvalues -- 0.57181 0.58257 0.58975 0.60654 0.61337 Alpha virt. eigenvalues -- 0.62008 0.62384 0.62773 0.64325 0.64518 Alpha virt. eigenvalues -- 0.65551 0.65993 0.66452 0.68748 0.69229 Alpha virt. eigenvalues -- 0.70494 0.72968 0.75256 0.76328 0.76774 Alpha virt. eigenvalues -- 0.79752 0.80227 0.81323 0.81341 0.82276 Alpha virt. eigenvalues -- 0.83463 0.84491 0.85084 0.85302 0.85688 Alpha virt. eigenvalues -- 0.86802 0.87149 0.87595 0.89373 0.89535 Alpha virt. eigenvalues -- 0.90596 0.92610 0.92900 0.93741 0.94102 Alpha virt. eigenvalues -- 0.94453 0.94882 0.97093 0.98224 1.03456 Alpha virt. eigenvalues -- 1.03959 1.06490 1.08027 1.08527 1.11456 Alpha virt. eigenvalues -- 1.13834 1.17415 1.19356 1.21151 1.24019 Alpha virt. eigenvalues -- 1.24425 1.25504 1.26149 1.31838 1.35571 Alpha virt. eigenvalues -- 1.37269 1.39764 1.41128 1.43497 1.44567 Alpha virt. eigenvalues -- 1.47827 1.48624 1.49583 1.50292 1.51396 Alpha virt. eigenvalues -- 1.53675 1.53944 1.58146 1.61858 1.62777 Alpha virt. eigenvalues -- 1.65610 1.67112 1.69241 1.74423 1.75970 Alpha virt. eigenvalues -- 1.76276 1.81012 1.81688 1.81767 1.83277 Alpha virt. eigenvalues -- 1.83554 1.84349 1.85134 1.87251 1.87429 Alpha virt. eigenvalues -- 1.88492 1.90188 1.95234 1.98200 1.98839 Alpha virt. eigenvalues -- 1.99326 2.01406 2.05470 2.07519 2.08154 Alpha virt. eigenvalues -- 2.09206 2.09498 2.12923 2.13841 2.14400 Alpha virt. eigenvalues -- 2.15783 2.17543 2.18937 2.21025 2.22933 Alpha virt. eigenvalues -- 2.25552 2.28727 2.30235 2.30783 2.33425 Alpha virt. eigenvalues -- 2.34444 2.35281 2.35894 2.38722 2.40815 Alpha virt. eigenvalues -- 2.41374 2.42857 2.44434 2.46190 2.49802 Alpha virt. eigenvalues -- 2.49824 2.53707 2.56129 2.60276 2.63638 Alpha virt. eigenvalues -- 2.65693 2.66678 2.69088 2.72228 2.72707 Alpha virt. eigenvalues -- 2.74681 2.75446 2.75909 2.79642 2.81326 Alpha virt. eigenvalues -- 2.82107 2.82151 2.92900 2.95778 2.97024 Alpha virt. eigenvalues -- 3.09577 3.12185 3.43033 3.46067 3.94418 Alpha virt. eigenvalues -- 3.97008 4.08473 4.12613 4.14124 4.23674 Alpha virt. eigenvalues -- 4.27523 4.29027 4.33891 4.44174 4.46258 Alpha virt. eigenvalues -- 4.50775 4.56489 4.63978 4.68822 4.84681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178482 0.326993 -0.071579 0.005906 -0.000228 0.000001 2 C 0.326993 4.761279 0.493236 0.005859 -0.034950 0.000077 3 C -0.071579 0.493236 5.267798 0.399763 -0.040772 0.007635 4 C 0.005906 0.005859 0.399763 4.799156 0.386176 -0.064688 5 C -0.000228 -0.034950 -0.040772 0.386176 4.799156 0.381675 6 N 0.000001 0.000077 0.007635 -0.064688 0.381675 6.836750 7 C 0.000000 0.000034 0.000932 -0.027155 -0.067679 0.491908 8 C 0.000002 -0.000186 0.005071 -0.067679 -0.027155 -0.037100 9 N -0.000098 0.003695 -0.068602 0.381675 -0.064688 -0.036104 10 H 0.000000 -0.000001 -0.000218 0.005158 0.000688 0.003865 11 H 0.000000 0.000000 0.000028 0.000688 0.005158 -0.052172 12 C 0.014030 -0.033731 -0.061999 -0.040772 0.399763 -0.068602 13 C -0.062644 0.520195 -0.033731 -0.034950 0.005859 0.003695 14 C -0.052078 -0.062644 0.014030 -0.000228 0.005906 -0.000098 15 C -0.011123 -0.012988 -0.000371 0.000055 -0.000141 0.000001 16 N -0.049445 0.002949 -0.000799 -0.000010 -0.000010 0.000000 17 C 0.352829 -0.037697 0.000092 -0.000141 0.000055 0.000000 18 H -0.048072 0.005879 -0.000119 0.000003 -0.000001 0.000000 19 H -0.022554 -0.005709 0.002067 -0.000026 0.000000 0.000000 20 H 0.005629 0.000028 -0.000012 -0.000001 -0.000001 0.000000 21 H 0.000050 -0.000346 0.000000 0.000000 -0.000026 0.000000 22 H -0.002226 0.001020 0.000014 -0.000001 0.000003 0.000000 23 C 0.352894 -0.059937 0.004214 -0.000211 -0.000211 0.000001 24 H -0.033189 0.000384 0.000030 -0.000018 -0.000018 0.000000 25 H -0.034391 0.005660 -0.000097 0.000002 0.000002 0.000000 26 H 0.004652 0.004742 -0.000162 0.000001 0.000045 0.000001 27 H -0.000155 0.004736 -0.000048 0.006085 -0.033983 0.002247 28 H -0.006390 -0.041815 0.339358 -0.033983 0.006085 -0.000099 29 H 0.366046 -0.032661 -0.003428 0.000045 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000002 -0.000098 0.000000 0.000000 0.014030 2 C 0.000034 -0.000186 0.003695 -0.000001 0.000000 -0.033731 3 C 0.000932 0.005071 -0.068602 -0.000218 0.000028 -0.061999 4 C -0.027155 -0.067679 0.381675 0.005158 0.000688 -0.040772 5 C -0.067679 -0.027155 -0.064688 0.000688 0.005158 0.399763 6 N 0.491908 -0.037100 -0.036104 0.003865 -0.052172 -0.068602 7 C 4.865725 0.434392 -0.037100 -0.058540 0.363750 0.005071 8 C 0.434392 4.865725 0.491908 0.363750 -0.058540 0.000932 9 N -0.037100 0.491908 6.836750 -0.052172 0.003865 0.007635 10 H -0.058540 0.363750 -0.052172 0.592453 0.001684 0.000028 11 H 0.363750 -0.058540 0.003865 0.001684 0.592453 -0.000218 12 C 0.005071 0.000932 0.007635 0.000028 -0.000218 5.267798 13 C -0.000186 0.000034 0.000077 0.000000 -0.000001 0.493236 14 C 0.000002 0.000000 0.000001 0.000000 0.000000 -0.071579 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000092 16 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000799 17 C 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000371 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002067 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000119 23 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004214 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000030 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000097 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003428 27 H 0.000099 0.000019 -0.000099 -0.000001 -0.000032 0.339358 28 H 0.000019 0.000099 0.002247 -0.000032 -0.000001 -0.000048 29 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000162 13 14 15 16 17 18 1 C -0.062644 -0.052078 -0.011123 -0.049445 0.352829 -0.048072 2 C 0.520195 -0.062644 -0.012988 0.002949 -0.037697 0.005879 3 C -0.033731 0.014030 -0.000371 -0.000799 0.000092 -0.000119 4 C -0.034950 -0.000228 0.000055 -0.000010 -0.000141 0.000003 5 C 0.005859 0.005906 -0.000141 -0.000010 0.000055 -0.000001 6 N 0.003695 -0.000098 0.000001 0.000000 0.000000 0.000000 7 C -0.000186 0.000002 0.000000 0.000000 0.000000 0.000000 8 C 0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 0.000077 0.000001 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.493236 -0.071579 0.000092 -0.000799 -0.000371 0.000014 13 C 4.761279 0.326993 -0.037697 0.002949 -0.012988 0.001020 14 C 0.326993 5.178482 0.352829 -0.049445 -0.011123 -0.002226 15 C -0.037697 0.352829 4.926815 0.327773 -0.048618 -0.001386 16 N 0.002949 -0.049445 0.327773 6.883295 0.327773 -0.051503 17 C -0.012988 -0.011123 -0.048618 0.327773 4.926815 0.353963 18 H 0.001020 -0.002226 -0.001386 -0.051503 0.353963 0.679145 19 H -0.000346 0.000050 0.005089 -0.041858 0.370580 -0.048179 20 H 0.000028 0.005629 -0.035965 0.313328 -0.035965 -0.004235 21 H -0.005709 -0.022554 0.370580 -0.041858 0.005089 -0.000328 22 H 0.005879 -0.048072 0.353963 -0.051503 -0.001386 0.007278 23 C -0.059937 0.352894 -0.045716 -0.011810 -0.045716 -0.011761 24 H 0.000384 -0.033189 0.004916 -0.000039 0.004916 -0.000018 25 H 0.005660 -0.034391 -0.003514 -0.001055 -0.003514 0.006271 26 H -0.032661 0.366046 -0.037608 0.003695 0.000152 -0.000004 27 H -0.041815 -0.006390 0.000170 0.000006 -0.000010 0.000000 28 H 0.004736 -0.000155 -0.000010 0.000006 0.000170 -0.000023 29 H 0.004742 0.004652 0.000152 0.003695 -0.037608 0.000130 19 20 21 22 23 24 1 C -0.022554 0.005629 0.000050 -0.002226 0.352894 -0.033189 2 C -0.005709 0.000028 -0.000346 0.001020 -0.059937 0.000384 3 C 0.002067 -0.000012 0.000000 0.000014 0.004214 0.000030 4 C -0.000026 -0.000001 0.000000 -0.000001 -0.000211 -0.000018 5 C 0.000000 -0.000001 -0.000026 0.000003 -0.000211 -0.000018 6 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 -0.000012 0.002067 -0.000119 0.004214 0.000030 13 C -0.000346 0.000028 -0.005709 0.005879 -0.059937 0.000384 14 C 0.000050 0.005629 -0.022554 -0.048072 0.352894 -0.033189 15 C 0.005089 -0.035965 0.370580 0.353963 -0.045716 0.004916 16 N -0.041858 0.313328 -0.041858 -0.051503 -0.011810 -0.000039 17 C 0.370580 -0.035965 0.005089 -0.001386 -0.045716 0.004916 18 H -0.048179 -0.004235 -0.000328 0.007278 -0.011761 -0.000018 19 H 0.595187 -0.002500 -0.000146 -0.000328 0.005544 -0.000163 20 H -0.002500 0.459742 -0.002500 -0.004235 0.000104 0.000023 21 H -0.000146 -0.002500 0.595187 -0.048179 0.005544 -0.000163 22 H -0.000328 -0.004235 -0.048179 0.679145 -0.011761 -0.000018 23 C 0.005544 0.000104 0.005544 -0.011761 5.143190 0.367381 24 H -0.000163 0.000023 -0.000163 -0.000018 0.367381 0.582213 25 H -0.000028 -0.000180 -0.000028 0.006271 0.356933 -0.032976 26 H 0.000015 -0.000170 -0.002680 0.000130 -0.033966 -0.004655 27 H 0.000000 0.000000 0.000239 -0.000023 0.000068 0.000001 28 H 0.000239 0.000000 0.000000 0.000000 0.000068 0.000001 29 H -0.002680 -0.000170 0.000015 -0.000004 -0.033966 -0.004655 25 26 27 28 29 1 C -0.034391 0.004652 -0.000155 -0.006390 0.366046 2 C 0.005660 0.004742 0.004736 -0.041815 -0.032661 3 C -0.000097 -0.000162 -0.000048 0.339358 -0.003428 4 C 0.000002 0.000001 0.006085 -0.033983 0.000045 5 C 0.000002 0.000045 -0.033983 0.006085 0.000001 6 N 0.000000 0.000001 0.002247 -0.000099 0.000000 7 C 0.000000 0.000000 0.000099 0.000019 0.000000 8 C 0.000000 0.000000 0.000019 0.000099 0.000000 9 N 0.000000 0.000000 -0.000099 0.002247 0.000001 10 H 0.000000 0.000000 -0.000001 -0.000032 0.000000 11 H 0.000000 0.000000 -0.000032 -0.000001 0.000000 12 C -0.000097 -0.003428 0.339358 -0.000048 -0.000162 13 C 0.005660 -0.032661 -0.041815 0.004736 0.004742 14 C -0.034391 0.366046 -0.006390 -0.000155 0.004652 15 C -0.003514 -0.037608 0.000170 -0.000010 0.000152 16 N -0.001055 0.003695 0.000006 0.000006 0.003695 17 C -0.003514 0.000152 -0.000010 0.000170 -0.037608 18 H 0.006271 -0.000004 0.000000 -0.000023 0.000130 19 H -0.000028 0.000015 0.000000 0.000239 -0.002680 20 H -0.000180 -0.000170 0.000000 0.000000 -0.000170 21 H -0.000028 -0.002680 0.000239 0.000000 0.000015 22 H 0.006271 0.000130 -0.000023 0.000000 -0.000004 23 C 0.356933 -0.033966 0.000068 0.000068 -0.033966 24 H -0.032976 -0.004655 0.000001 0.000001 -0.004655 25 H 0.595665 0.000133 -0.000002 -0.000002 0.000133 26 H 0.000133 0.597422 0.002466 0.000003 -0.000127 27 H -0.000002 0.002466 0.588395 0.000023 0.000003 28 H -0.000002 0.000003 0.000023 0.588395 0.002466 29 H 0.000133 -0.000127 0.000003 0.002466 0.597422 Mulliken charges: 1 1 C -0.213343 2 C 0.185899 3 C -0.252329 4 C 0.279293 5 C 0.279293 6 N -0.468993 7 C 0.028730 8 C 0.028730 9 N -0.468993 10 H 0.143339 11 H 0.143339 12 C -0.252329 13 C 0.185899 14 C -0.213343 15 C -0.107298 16 N -0.565333 17 C -0.107298 18 H 0.114151 19 H 0.145747 20 H 0.301430 21 H 0.145747 22 H 0.114151 23 C -0.278059 24 H 0.148823 25 H 0.133544 26 H 0.135958 27 H 0.138643 28 H 0.138643 29 H 0.135958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077386 2 C 0.185899 3 C -0.113686 4 C 0.279293 5 C 0.279293 6 N -0.468993 7 C 0.172069 8 C 0.172069 9 N -0.468993 12 C -0.113686 13 C 0.185899 14 C -0.077386 15 C 0.152600 16 N -0.263903 17 C 0.152600 23 C 0.004309 Electronic spatial extent (au): = 3508.7388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0422 Y= -2.6836 Z= 0.0000 Tot= 2.6839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.6972 YY= -79.8900 ZZ= -93.7501 XY= 0.9694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2514 YY= 8.5558 ZZ= -5.3043 XY= 0.9694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.2478 YYY= 28.0559 ZZZ= 0.0000 XYY= -18.7665 XXY= -13.6113 XXZ= 0.0000 XZZ= -1.0698 YZZ= -24.3271 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.5300 YYYY= -3193.7015 ZZZZ= -788.6723 XXXY= 38.0308 XXXZ= 0.0000 YYYX= 15.0555 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -635.3648 XXZZ= -195.5121 YYZZ= -768.5659 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.9790 N-N= 1.059773633124D+03 E-N=-3.667739486058D+03 KE= 6.611425371701D+02 Symmetry A' KE= 3.783916661048D+02 Symmetry A" KE= 2.827508710653D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000023274 -0.000034030 0.000013024 2 6 0.000004666 0.000011559 -0.000023815 3 6 -0.000013155 -0.000022684 -0.000003450 4 6 0.000027401 0.000038763 0.000004735 5 6 -0.000019286 0.000038813 0.000019935 6 7 0.000013509 -0.000009785 -0.000012620 7 6 0.000010979 -0.000030773 -0.000011722 8 6 -0.000015835 -0.000030744 -0.000002992 9 7 -0.000018368 -0.000009751 -0.000002241 10 1 -0.000000418 0.000032363 0.000001262 11 1 0.000001143 0.000032361 0.000000754 12 6 0.000008559 -0.000022707 -0.000010520 13 6 -0.000017771 0.000011583 -0.000016510 14 6 -0.000011210 -0.000033993 0.000024251 15 6 -0.000049336 -0.000023262 0.000013723 16 7 -0.000002413 0.000013499 -0.000007457 17 6 0.000047913 -0.000023366 -0.000017940 18 1 -0.000013392 0.000006657 -0.000006168 19 1 -0.000030398 0.000014877 -0.000002223 20 1 0.000010751 -0.000014364 0.000033068 21 1 0.000023291 0.000014819 -0.000019703 22 1 0.000007206 0.000006635 -0.000012874 23 6 0.000008666 0.000007773 0.000026592 24 1 -0.000003813 0.000002500 -0.000011720 25 1 -0.000001378 -0.000007840 -0.000004206 26 1 0.000005705 0.000005924 0.000013742 27 1 0.000001770 0.000009621 -0.000000232 28 1 -0.000001549 0.000009624 0.000000848 29 1 0.000003491 0.000005926 0.000014463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049336 RMS 0.000018293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000035331 RMS 0.000008085 Search for a local minimum. Step number 1 out of a maximum of 174 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 --- 0.00833 0.00914 0.01226 0.01364 0.01373 Eigenvalues --- 0.01761 0.01789 0.01803 0.01818 0.01839 Eigenvalues --- 0.02086 0.02149 0.02161 0.02176 0.02211 Eigenvalues --- 0.02255 0.02528 0.03456 0.03760 0.04399 Eigenvalues --- 0.04584 0.04911 0.05040 0.05398 0.05670 Eigenvalues --- 0.05757 0.06241 0.06710 0.07469 0.07876 Eigenvalues --- 0.08599 0.08888 0.08893 0.09234 0.09776 Eigenvalues --- 0.12104 0.13570 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.17208 0.17665 0.22368 0.23163 Eigenvalues --- 0.24064 0.24357 0.24848 0.24999 0.25000 Eigenvalues --- 0.25615 0.26123 0.27707 0.28409 0.29715 Eigenvalues --- 0.32780 0.32833 0.32833 0.34049 0.34049 Eigenvalues --- 0.34106 0.34142 0.34279 0.34279 0.34882 Eigenvalues --- 0.34882 0.35221 0.35221 0.35373 0.35572 Eigenvalues --- 0.38175 0.39764 0.41450 0.41986 0.45024 Eigenvalues --- 0.49135 0.50172 0.50348 0.51548 0.60277 Eigenvalues --- 0.61019 RFO step: Lambda=-2.58717662D-07 EMin= 8.33389909D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026698 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.45D-09 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87163 -0.00002 0.00000 -0.00008 -0.00008 2.87154 R2 2.92772 0.00000 0.00000 0.00000 0.00000 2.92772 R3 2.92653 0.00001 0.00000 0.00005 0.00005 2.92658 R4 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R5 2.58776 -0.00001 0.00000 -0.00002 -0.00002 2.58775 R6 2.70381 0.00001 0.00000 0.00002 0.00002 2.70383 R7 2.69132 0.00000 0.00000 -0.00001 -0.00001 2.69131 R8 2.05318 0.00000 0.00000 0.00000 0.00000 2.05317 R9 2.71177 0.00001 0.00000 0.00001 0.00001 2.71178 R10 2.57445 -0.00002 0.00000 -0.00003 -0.00003 2.57442 R11 2.57445 -0.00002 0.00000 -0.00003 -0.00003 2.57442 R12 2.69132 0.00000 0.00000 -0.00001 -0.00001 2.69131 R13 2.49215 -0.00001 0.00000 -0.00001 -0.00001 2.49214 R14 2.67813 -0.00002 0.00000 -0.00005 -0.00005 2.67809 R15 2.05867 0.00000 0.00000 0.00000 0.00000 2.05868 R16 2.49215 -0.00001 0.00000 -0.00001 -0.00001 2.49214 R17 2.05867 0.00000 0.00000 0.00000 0.00000 2.05868 R18 2.58776 -0.00001 0.00000 -0.00002 -0.00002 2.58775 R19 2.05318 0.00000 0.00000 0.00000 0.00000 2.05317 R20 2.87163 -0.00002 0.00000 -0.00008 -0.00008 2.87154 R21 2.92772 0.00000 0.00000 0.00000 0.00000 2.92772 R22 2.92653 0.00001 0.00000 0.00005 0.00005 2.92658 R23 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R24 2.76586 0.00001 0.00000 0.00002 0.00002 2.76589 R25 2.07248 -0.00004 0.00000 -0.00010 -0.00010 2.07238 R26 2.09345 0.00001 0.00000 0.00003 0.00003 2.09348 R27 2.76586 0.00001 0.00000 0.00002 0.00002 2.76589 R28 1.91948 0.00000 0.00000 0.00000 0.00000 1.91948 R29 2.09345 0.00001 0.00000 0.00003 0.00003 2.09348 R30 2.07248 -0.00004 0.00000 -0.00010 -0.00010 2.07238 R31 2.07090 0.00000 0.00000 0.00001 0.00001 2.07091 R32 2.07151 0.00000 0.00000 0.00001 0.00001 2.07152 A1 1.92849 0.00001 0.00000 0.00009 0.00009 1.92858 A2 1.75774 -0.00001 0.00000 -0.00010 -0.00010 1.75764 A3 1.98702 -0.00001 0.00000 -0.00011 -0.00011 1.98691 A4 1.87643 0.00000 0.00000 -0.00005 -0.00005 1.87639 A5 1.91588 0.00000 0.00000 0.00012 0.00012 1.91600 A6 1.99089 0.00000 0.00000 0.00004 0.00004 1.99092 A7 2.28116 0.00000 0.00000 -0.00003 -0.00003 2.28113 A8 1.88556 0.00001 0.00000 0.00004 0.00004 1.88560 A9 2.11646 0.00000 0.00000 -0.00001 -0.00001 2.11645 A10 2.07515 0.00001 0.00000 0.00003 0.00003 2.07518 A11 2.14724 0.00000 0.00000 -0.00001 -0.00001 2.14723 A12 2.06077 0.00000 0.00000 -0.00002 -0.00002 2.06075 A13 2.09156 0.00000 0.00000 -0.00001 -0.00001 2.09154 A14 2.08035 0.00001 0.00000 0.00002 0.00002 2.08037 A15 2.11126 0.00000 0.00000 -0.00001 -0.00001 2.11125 A16 2.11126 0.00000 0.00000 -0.00001 -0.00001 2.11125 A17 2.09156 0.00000 0.00000 -0.00001 -0.00001 2.09154 A18 2.08035 0.00001 0.00000 0.00002 0.00002 2.08037 A19 2.03273 0.00000 0.00000 0.00001 0.00001 2.03273 A20 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A21 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 A22 2.09677 0.00000 0.00000 -0.00001 -0.00001 2.09676 A23 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A24 2.09677 0.00000 0.00000 -0.00001 -0.00001 2.09676 A25 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 A26 2.03273 0.00000 0.00000 0.00001 0.00001 2.03273 A27 2.07515 0.00001 0.00000 0.00003 0.00003 2.07518 A28 2.06077 0.00000 0.00000 -0.00002 -0.00002 2.06075 A29 2.14724 0.00000 0.00000 -0.00001 -0.00001 2.14723 A30 2.11646 0.00000 0.00000 -0.00001 -0.00001 2.11645 A31 1.88556 0.00001 0.00000 0.00004 0.00004 1.88560 A32 2.28116 0.00000 0.00000 -0.00003 -0.00003 2.28113 A33 1.92849 0.00001 0.00000 0.00009 0.00009 1.92858 A34 1.75774 -0.00001 0.00000 -0.00010 -0.00010 1.75764 A35 1.98702 -0.00001 0.00000 -0.00011 -0.00011 1.98691 A36 1.87643 0.00000 0.00000 -0.00005 -0.00005 1.87639 A37 1.91588 0.00000 0.00000 0.00012 0.00012 1.91600 A38 1.99089 0.00000 0.00000 0.00004 0.00004 1.99092 A39 1.91483 -0.00001 0.00000 -0.00016 -0.00016 1.91467 A40 1.92422 0.00000 0.00000 0.00001 0.00001 1.92424 A41 1.87965 0.00000 0.00000 0.00001 0.00001 1.87966 A42 1.88306 0.00000 0.00000 0.00003 0.00003 1.88309 A43 1.98702 0.00000 0.00000 0.00000 0.00000 1.98702 A44 1.87467 0.00000 0.00000 0.00011 0.00011 1.87479 A45 2.01787 0.00001 0.00000 -0.00007 -0.00007 2.01780 A46 1.93512 0.00000 0.00000 0.00016 0.00016 1.93528 A47 1.93512 0.00000 0.00000 0.00016 0.00016 1.93528 A48 1.91483 -0.00001 0.00000 -0.00016 -0.00016 1.91467 A49 1.87965 0.00000 0.00000 0.00001 0.00001 1.87966 A50 1.92422 0.00000 0.00000 0.00001 0.00001 1.92424 A51 1.98702 0.00000 0.00000 0.00000 0.00000 1.98702 A52 1.88306 0.00000 0.00000 0.00003 0.00003 1.88309 A53 1.87467 0.00000 0.00000 0.00011 0.00011 1.87479 A54 1.74435 0.00001 0.00000 0.00006 0.00006 1.74441 A55 1.94003 0.00000 0.00000 0.00007 0.00007 1.94010 A56 1.97220 0.00000 0.00000 -0.00008 -0.00008 1.97213 A57 1.94003 0.00000 0.00000 0.00007 0.00007 1.94010 A58 1.97220 0.00000 0.00000 -0.00008 -0.00008 1.97213 A59 1.89294 0.00000 0.00000 -0.00004 -0.00004 1.89290 D1 1.65542 0.00001 0.00000 0.00021 0.00021 1.65563 D2 -1.48725 0.00001 0.00000 0.00010 0.00010 -1.48715 D3 -2.64804 0.00000 0.00000 0.00014 0.00014 -2.64790 D4 0.49248 0.00000 0.00000 0.00003 0.00003 0.49251 D5 -0.50985 0.00000 0.00000 0.00006 0.00006 -0.50979 D6 2.63068 0.00000 0.00000 -0.00005 -0.00005 2.63062 D7 0.82376 -0.00001 0.00000 -0.00030 -0.00030 0.82346 D8 2.99514 -0.00001 0.00000 -0.00040 -0.00040 2.99474 D9 -1.24770 0.00000 0.00000 -0.00025 -0.00025 -1.24795 D10 -1.07910 0.00000 0.00000 -0.00020 -0.00020 -1.07929 D11 1.09228 0.00000 0.00000 -0.00030 -0.00030 1.09199 D12 3.13263 0.00001 0.00000 -0.00014 -0.00014 3.13248 D13 3.02937 0.00000 0.00000 -0.00029 -0.00029 3.02909 D14 -1.08243 0.00000 0.00000 -0.00039 -0.00039 -1.08282 D15 0.95791 0.00000 0.00000 -0.00024 -0.00024 0.95768 D16 -0.77404 -0.00001 0.00000 -0.00007 -0.00007 -0.77411 D17 1.27558 0.00000 0.00000 0.00008 0.00008 1.27565 D18 -2.87461 -0.00001 0.00000 0.00002 0.00002 -2.87459 D19 1.24494 0.00000 0.00000 -0.00003 -0.00003 1.24491 D20 -2.98864 0.00001 0.00000 0.00012 0.00012 -2.98852 D21 -0.85563 0.00000 0.00000 0.00006 0.00006 -0.85557 D22 -2.90953 0.00001 0.00000 0.00012 0.00012 -2.90941 D23 -0.85992 0.00001 0.00000 0.00026 0.00026 -0.85965 D24 1.27309 0.00001 0.00000 0.00021 0.00021 1.27329 D25 3.13586 -0.00001 0.00000 -0.00033 -0.00033 3.13553 D26 0.00244 0.00000 0.00000 0.00003 0.00003 0.00247 D27 -0.00455 -0.00001 0.00000 -0.00020 -0.00020 -0.00475 D28 -3.13797 0.00000 0.00000 0.00016 0.00016 -3.13781 D29 -3.14064 0.00000 0.00000 0.00010 0.00010 -3.14055 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14064 0.00000 0.00000 -0.00010 -0.00010 3.14055 D33 0.00448 0.00001 0.00000 0.00020 0.00020 0.00468 D34 -3.13071 0.00000 0.00000 -0.00011 -0.00011 -3.13082 D35 3.13831 0.00000 0.00000 -0.00014 -0.00014 3.13816 D36 0.00312 -0.00001 0.00000 -0.00045 -0.00045 0.00266 D37 -3.13508 -0.00001 0.00000 -0.00031 -0.00031 -3.13539 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.13508 0.00001 0.00000 0.00031 0.00031 3.13539 D41 3.13946 0.00000 0.00000 0.00021 0.00021 3.13967 D42 0.00434 0.00000 0.00000 -0.00010 -0.00010 0.00424 D43 -0.00434 0.00000 0.00000 0.00010 0.00010 -0.00424 D44 -3.13946 0.00000 0.00000 -0.00021 -0.00021 -3.13967 D45 -0.00448 -0.00001 0.00000 -0.00020 -0.00020 -0.00468 D46 -3.13831 0.00000 0.00000 0.00014 0.00014 -3.13816 D47 3.13071 0.00000 0.00000 0.00011 0.00011 3.13082 D48 -0.00312 0.00001 0.00000 0.00045 0.00045 -0.00266 D49 0.00442 0.00000 0.00000 -0.00010 -0.00010 0.00431 D50 -3.13802 -0.00003 0.00000 -0.00107 -0.00107 -3.13909 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14073 -0.00002 0.00000 -0.00100 -0.00100 3.13973 D53 -3.14073 0.00002 0.00000 0.00100 0.00100 -3.13973 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -0.00442 0.00000 0.00000 0.00010 0.00010 -0.00431 D56 3.13802 0.00003 0.00000 0.00107 0.00107 3.13909 D57 0.00455 0.00001 0.00000 0.00020 0.00020 0.00475 D58 -3.13586 0.00001 0.00000 0.00033 0.00033 -3.13553 D59 3.13797 0.00000 0.00000 -0.00016 -0.00016 3.13781 D60 -0.00244 0.00000 0.00000 -0.00003 -0.00003 -0.00247 D61 1.48725 -0.00001 0.00000 -0.00010 -0.00010 1.48715 D62 -0.49248 0.00000 0.00000 -0.00003 -0.00003 -0.49251 D63 -2.63068 0.00000 0.00000 0.00005 0.00005 -2.63062 D64 -1.65542 -0.00001 0.00000 -0.00021 -0.00021 -1.65563 D65 2.64804 0.00000 0.00000 -0.00014 -0.00014 2.64790 D66 0.50985 0.00000 0.00000 -0.00006 -0.00006 0.50979 D67 -0.82376 0.00001 0.00000 0.00030 0.00030 -0.82346 D68 1.24770 0.00000 0.00000 0.00025 0.00025 1.24795 D69 -2.99514 0.00001 0.00000 0.00040 0.00040 -2.99474 D70 1.07910 0.00000 0.00000 0.00020 0.00020 1.07929 D71 -3.13263 -0.00001 0.00000 0.00014 0.00014 -3.13248 D72 -1.09228 0.00000 0.00000 0.00030 0.00030 -1.09199 D73 -3.02937 0.00000 0.00000 0.00029 0.00029 -3.02909 D74 -0.95791 0.00000 0.00000 0.00024 0.00024 -0.95768 D75 1.08243 0.00000 0.00000 0.00039 0.00039 1.08282 D76 0.77404 0.00001 0.00000 0.00007 0.00007 0.77411 D77 -1.27558 0.00000 0.00000 -0.00008 -0.00008 -1.27565 D78 2.87461 0.00001 0.00000 -0.00002 -0.00002 2.87459 D79 -1.24494 0.00000 0.00000 0.00003 0.00003 -1.24491 D80 2.98864 -0.00001 0.00000 -0.00012 -0.00012 2.98852 D81 0.85563 0.00000 0.00000 -0.00006 -0.00006 0.85557 D82 2.90953 -0.00001 0.00000 -0.00012 -0.00012 2.90941 D83 0.85992 -0.00001 0.00000 -0.00026 -0.00026 0.85965 D84 -1.27309 -0.00001 0.00000 -0.00021 -0.00021 -1.27329 D85 -0.88016 -0.00001 0.00000 -0.00056 -0.00056 -0.88072 D86 -3.10167 -0.00001 0.00000 -0.00086 -0.00086 -3.10253 D87 -2.97687 0.00000 0.00000 -0.00049 -0.00049 -2.97737 D88 1.08481 -0.00001 0.00000 -0.00080 -0.00080 1.08400 D89 1.22746 -0.00001 0.00000 -0.00066 -0.00066 1.22680 D90 -0.99405 -0.00001 0.00000 -0.00097 -0.00097 -0.99502 D91 0.88016 0.00001 0.00000 0.00056 0.00056 0.88072 D92 -1.22746 0.00001 0.00000 0.00066 0.00066 -1.22680 D93 2.97687 0.00000 0.00000 0.00049 0.00049 2.97737 D94 3.10167 0.00001 0.00000 0.00086 0.00086 3.10253 D95 0.99405 0.00001 0.00000 0.00097 0.00097 0.99502 D96 -1.08481 0.00001 0.00000 0.00080 0.00080 -1.08400 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.293540D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5493 -DE/DX = 0.0 ! ! R3 R(1,23) 1.5487 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3694 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4308 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4242 -DE/DX = 0.0 ! ! R8 R(3,28) 1.0865 -DE/DX = 0.0 ! ! R9 R(4,5) 1.435 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3623 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3623 -DE/DX = 0.0 ! ! R12 R(5,12) 1.4242 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3188 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4172 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0894 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3188 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0894 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3694 -DE/DX = 0.0 ! ! R19 R(12,27) 1.0865 -DE/DX = 0.0 ! ! R20 R(13,14) 1.5196 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5493 -DE/DX = 0.0 ! ! R22 R(14,23) 1.5487 -DE/DX = 0.0 ! ! R23 R(14,26) 1.0947 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4636 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0967 -DE/DX = 0.0 ! ! R26 R(15,22) 1.1078 -DE/DX = 0.0 ! ! R27 R(16,17) 1.4636 -DE/DX = 0.0 ! ! R28 R(16,20) 1.0157 -DE/DX = 0.0 ! ! R29 R(17,18) 1.1078 -DE/DX = 0.0 ! ! R30 R(17,19) 1.0967 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0959 -DE/DX = 0.0 ! ! R32 R(23,25) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.4944 -DE/DX = 0.0 ! ! A2 A(2,1,23) 100.7112 -DE/DX = 0.0 ! ! A3 A(2,1,29) 113.8481 -DE/DX = 0.0 ! ! A4 A(17,1,23) 107.5118 -DE/DX = 0.0 ! ! A5 A(17,1,29) 109.7716 -DE/DX = 0.0 ! ! A6 A(23,1,29) 114.0693 -DE/DX = 0.0 ! ! A7 A(1,2,3) 130.701 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.0345 -DE/DX = 0.0 ! ! A9 A(3,2,13) 121.2645 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.8976 -DE/DX = 0.0 ! ! A11 A(2,3,28) 123.0277 -DE/DX = 0.0 ! ! A12 A(4,3,28) 118.0731 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8374 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.1952 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.9663 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.9663 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.8374 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1952 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.4667 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.5664 -DE/DX = 0.0 ! ! A21 A(6,7,11) 117.2977 -DE/DX = 0.0 ! ! A22 A(8,7,11) 120.1359 -DE/DX = 0.0 ! ! A23 A(7,8,9) 122.5664 -DE/DX = 0.0 ! ! A24 A(7,8,10) 120.1359 -DE/DX = 0.0 ! ! A25 A(9,8,10) 117.2977 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.4667 -DE/DX = 0.0 ! ! A27 A(5,12,13) 118.8976 -DE/DX = 0.0 ! ! A28 A(5,12,27) 118.0731 -DE/DX = 0.0 ! ! A29 A(13,12,27) 123.0277 -DE/DX = 0.0 ! ! A30 A(2,13,12) 121.2645 -DE/DX = 0.0 ! ! A31 A(2,13,14) 108.0345 -DE/DX = 0.0 ! ! A32 A(12,13,14) 130.701 -DE/DX = 0.0 ! ! A33 A(13,14,15) 110.4944 -DE/DX = 0.0 ! ! A34 A(13,14,23) 100.7112 -DE/DX = 0.0 ! ! A35 A(13,14,26) 113.8481 -DE/DX = 0.0 ! ! A36 A(15,14,23) 107.5118 -DE/DX = 0.0 ! ! A37 A(15,14,26) 109.7716 -DE/DX = 0.0 ! ! A38 A(23,14,26) 114.0693 -DE/DX = 0.0 ! ! A39 A(14,15,16) 109.7117 -DE/DX = 0.0 ! ! A40 A(14,15,21) 110.25 -DE/DX = 0.0 ! ! A41 A(14,15,22) 107.6959 -DE/DX = 0.0 ! ! A42 A(16,15,21) 107.8912 -DE/DX = 0.0 ! ! A43 A(16,15,22) 113.848 -DE/DX = 0.0 ! ! A44 A(21,15,22) 107.4109 -DE/DX = 0.0 ! ! A45 A(15,16,17) 115.6156 -DE/DX = 0.0 ! ! A46 A(15,16,20) 110.8743 -DE/DX = 0.0 ! ! A47 A(17,16,20) 110.8743 -DE/DX = 0.0 ! ! A48 A(1,17,16) 109.7117 -DE/DX = 0.0 ! ! A49 A(1,17,18) 107.6959 -DE/DX = 0.0 ! ! A50 A(1,17,19) 110.25 -DE/DX = 0.0 ! ! A51 A(16,17,18) 113.848 -DE/DX = 0.0 ! ! A52 A(16,17,19) 107.8912 -DE/DX = 0.0 ! ! A53 A(18,17,19) 107.4109 -DE/DX = 0.0 ! ! A54 A(1,23,14) 99.9441 -DE/DX = 0.0 ! ! A55 A(1,23,24) 111.1554 -DE/DX = 0.0 ! ! A56 A(1,23,25) 112.9988 -DE/DX = 0.0 ! ! A57 A(14,23,24) 111.1554 -DE/DX = 0.0 ! ! A58 A(14,23,25) 112.9988 -DE/DX = 0.0 ! ! A59 A(24,23,25) 108.4578 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 94.8483 -DE/DX = 0.0 ! ! D2 D(17,1,2,13) -85.2129 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) -151.7215 -DE/DX = 0.0 ! ! D4 D(23,1,2,13) 28.2173 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -29.2121 -DE/DX = 0.0 ! ! D6 D(29,1,2,13) 150.7266 -DE/DX = 0.0 ! ! D7 D(2,1,17,16) 47.1981 -DE/DX = 0.0 ! ! D8 D(2,1,17,18) 171.609 -DE/DX = 0.0 ! ! D9 D(2,1,17,19) -71.4878 -DE/DX = 0.0 ! ! D10 D(23,1,17,16) -61.8277 -DE/DX = 0.0 ! ! D11 D(23,1,17,18) 62.5831 -DE/DX = 0.0 ! ! D12 D(23,1,17,19) 179.4863 -DE/DX = 0.0 ! ! D13 D(29,1,17,16) 173.5703 -DE/DX = 0.0 ! ! D14 D(29,1,17,18) -62.0188 -DE/DX = 0.0 ! ! D15 D(29,1,17,19) 54.8844 -DE/DX = 0.0 ! ! D16 D(2,1,23,14) -44.349 -DE/DX = 0.0 ! ! D17 D(2,1,23,24) 73.0851 -DE/DX = 0.0 ! ! D18 D(2,1,23,25) -164.7029 -DE/DX = 0.0 ! ! D19 D(17,1,23,14) 71.3296 -DE/DX = 0.0 ! ! D20 D(17,1,23,24) -171.2363 -DE/DX = 0.0 ! ! D21 D(17,1,23,25) -49.0243 -DE/DX = 0.0 ! ! D22 D(29,1,23,14) -166.7036 -DE/DX = 0.0 ! ! D23 D(29,1,23,24) -49.2695 -DE/DX = 0.0 ! ! D24 D(29,1,23,25) 72.9425 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 179.6714 -DE/DX = 0.0 ! ! D26 D(1,2,3,28) 0.1396 -DE/DX = 0.0 ! ! D27 D(13,2,3,4) -0.2605 -DE/DX = 0.0 ! ! D28 D(13,2,3,28) -179.7922 -DE/DX = 0.0 ! ! D29 D(1,2,13,12) -179.9457 -DE/DX = 0.0 ! ! D30 D(1,2,13,14) 0.0 -DE/DX = 0.0 ! ! D31 D(3,2,13,12) 0.0 -DE/DX = 0.0 ! ! D32 D(3,2,13,14) 179.9457 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.2567 -DE/DX = 0.0 ! ! D34 D(2,3,4,9) -179.3766 -DE/DX = 0.0 ! ! D35 D(28,3,4,5) 179.8118 -DE/DX = 0.0 ! ! D36 D(28,3,4,9) 0.1785 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) -179.6266 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D39 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D40 D(9,4,5,12) 179.6266 -DE/DX = 0.0 ! ! D41 D(3,4,9,8) 179.8778 -DE/DX = 0.0 ! ! D42 D(5,4,9,8) 0.2488 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) -0.2488 -DE/DX = 0.0 ! ! D44 D(12,5,6,7) -179.8778 -DE/DX = 0.0 ! ! D45 D(4,5,12,13) -0.2567 -DE/DX = 0.0 ! ! D46 D(4,5,12,27) -179.8118 -DE/DX = 0.0 ! ! D47 D(6,5,12,13) 179.3766 -DE/DX = 0.0 ! ! D48 D(6,5,12,27) -0.1785 -DE/DX = 0.0 ! ! D49 D(5,6,7,8) 0.2532 -DE/DX = 0.0 ! ! D50 D(5,6,7,11) -179.795 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D52 D(6,7,8,10) 179.9505 -DE/DX = 0.0 ! ! D53 D(11,7,8,9) -179.9505 -DE/DX = 0.0 ! ! D54 D(11,7,8,10) 0.0 -DE/DX = 0.0 ! ! D55 D(7,8,9,4) -0.2532 -DE/DX = 0.0 ! ! D56 D(10,8,9,4) 179.795 -DE/DX = 0.0 ! ! D57 D(5,12,13,2) 0.2605 -DE/DX = 0.0 ! ! D58 D(5,12,13,14) -179.6714 -DE/DX = 0.0 ! ! D59 D(27,12,13,2) 179.7922 -DE/DX = 0.0 ! ! D60 D(27,12,13,14) -0.1396 -DE/DX = 0.0 ! ! D61 D(2,13,14,15) 85.2129 -DE/DX = 0.0 ! ! D62 D(2,13,14,23) -28.2173 -DE/DX = 0.0 ! ! D63 D(2,13,14,26) -150.7266 -DE/DX = 0.0 ! ! D64 D(12,13,14,15) -94.8483 -DE/DX = 0.0 ! ! D65 D(12,13,14,23) 151.7215 -DE/DX = 0.0 ! ! D66 D(12,13,14,26) 29.2121 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) -47.1981 -DE/DX = 0.0 ! ! D68 D(13,14,15,21) 71.4878 -DE/DX = 0.0 ! ! D69 D(13,14,15,22) -171.609 -DE/DX = 0.0 ! ! D70 D(23,14,15,16) 61.8277 -DE/DX = 0.0 ! ! D71 D(23,14,15,21) -179.4863 -DE/DX = 0.0 ! ! D72 D(23,14,15,22) -62.5831 -DE/DX = 0.0 ! ! D73 D(26,14,15,16) -173.5703 -DE/DX = 0.0 ! ! D74 D(26,14,15,21) -54.8844 -DE/DX = 0.0 ! ! D75 D(26,14,15,22) 62.0188 -DE/DX = 0.0 ! ! D76 D(13,14,23,1) 44.349 -DE/DX = 0.0 ! ! D77 D(13,14,23,24) -73.0851 -DE/DX = 0.0 ! ! D78 D(13,14,23,25) 164.7029 -DE/DX = 0.0 ! ! D79 D(15,14,23,1) -71.3296 -DE/DX = 0.0 ! ! D80 D(15,14,23,24) 171.2363 -DE/DX = 0.0 ! ! D81 D(15,14,23,25) 49.0243 -DE/DX = 0.0 ! ! D82 D(26,14,23,1) 166.7036 -DE/DX = 0.0 ! ! D83 D(26,14,23,24) 49.2695 -DE/DX = 0.0 ! ! D84 D(26,14,23,25) -72.9425 -DE/DX = 0.0 ! ! D85 D(14,15,16,17) -50.4294 -DE/DX = 0.0 ! ! D86 D(14,15,16,20) -177.7125 -DE/DX = 0.0 ! ! D87 D(21,15,16,17) -170.5621 -DE/DX = 0.0 ! ! D88 D(21,15,16,20) 62.1548 -DE/DX = 0.0 ! ! D89 D(22,15,16,17) 70.3281 -DE/DX = 0.0 ! ! D90 D(22,15,16,20) -56.955 -DE/DX = 0.0 ! ! D91 D(15,16,17,1) 50.4294 -DE/DX = 0.0 ! ! D92 D(15,16,17,18) -70.3281 -DE/DX = 0.0 ! ! D93 D(15,16,17,19) 170.5621 -DE/DX = 0.0 ! ! D94 D(20,16,17,1) 177.7125 -DE/DX = 0.0 ! ! D95 D(20,16,17,18) 56.955 -DE/DX = 0.0 ! ! D96 D(20,16,17,19) -62.1548 -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 1.519600 3 6 0 1.038162 0.000000 2.412590 4 6 0 0.746853 0.007150 3.806647 5 6 0 -0.617651 0.008608 4.250910 6 7 0 -0.922543 0.023012 5.578619 7 6 0 0.096541 0.030191 6.415648 8 6 0 1.444119 0.028751 5.976895 9 7 0 1.775028 0.020129 4.700327 10 1 0 2.255866 0.035706 6.703406 11 1 0 -0.131845 0.038258 7.480812 12 6 0 -1.673896 0.002898 3.295599 13 6 0 -1.360500 0.001454 1.962560 14 6 0 -2.255178 0.002410 0.734255 15 6 0 -2.478189 -1.443514 0.224502 16 7 0 -1.196774 -2.147961 0.161688 17 6 0 -0.122655 -1.446031 -0.542428 18 1 0 -0.271877 -1.383063 -1.638329 19 1 0 0.809818 -1.996755 -0.369315 20 1 0 -1.317612 -3.086932 -0.206372 21 1 0 -3.131055 -1.992544 0.913779 22 1 0 -3.002672 -1.380145 -0.749220 23 6 0 -1.340066 0.720902 -0.287831 24 1 0 -1.267725 1.792300 -0.069162 25 1 0 -1.677488 0.600130 -1.323788 26 1 0 -3.221163 0.493007 0.890699 27 1 0 -2.696163 0.007325 3.663594 28 1 0 2.081136 0.002220 2.108171 29 1 0 0.873868 0.488631 -0.442586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519600 0.000000 3 C 2.626476 1.369384 0.000000 4 C 3.879227 2.405914 1.424186 0.000000 5 C 4.295557 2.800290 2.474109 1.435007 0.000000 6 N 5.654433 4.162602 3.724062 2.434548 1.362343 7 C 6.416446 4.897093 4.112424 2.688927 2.279611 8 C 6.148950 4.685487 3.587464 2.279611 2.688927 9 N 5.024362 3.642549 2.403563 1.362343 2.434548 10 H 7.072896 5.653499 4.460401 3.266367 3.777906 11 H 7.482072 5.962793 5.201658 3.777906 3.266367 12 C 3.696337 2.440514 2.852187 2.474109 1.424186 13 C 2.388012 1.430795 2.440514 2.800290 2.405914 14 C 2.371701 2.388012 3.696337 4.295557 3.879227 15 C 2.876727 3.146813 4.385908 5.033596 4.667143 16 N 2.464173 2.808901 3.830827 4.659175 4.659175 17 C 1.549283 2.521509 3.488644 4.667143 5.033596 18 H 2.161228 3.458222 4.476496 5.711240 6.061308 19 H 2.186145 2.865456 3.431934 4.632306 5.235039 20 H 3.362713 3.774153 4.683779 5.471716 5.471716 21 H 3.822137 3.760420 4.857885 5.235039 4.632306 22 H 3.388536 4.008539 5.313209 6.061308 5.711240 23 C 1.548652 2.362685 3.669870 4.650744 4.650744 24 H 2.196417 2.709913 3.832565 4.718811 4.718811 25 H 2.219580 3.355439 4.657836 5.705297 5.705297 26 H 3.378209 3.318805 4.549842 4.948127 4.278310 27 H 4.548765 3.444715 3.938305 3.445987 2.159897 28 H 2.962350 2.162764 1.086494 2.159897 3.445987 29 H 1.094663 2.202857 2.901342 4.278310 4.948127 6 7 8 9 10 6 N 0.000000 7 C 1.318788 0.000000 8 C 2.399947 1.417206 0.000000 9 N 2.836952 2.399947 1.318788 0.000000 10 H 3.371586 2.178421 1.089403 2.060042 0.000000 11 H 2.060042 1.089403 2.178421 3.371586 2.511082 12 C 2.403563 3.587464 4.112424 3.724062 5.201658 13 C 3.642549 4.685487 4.897093 4.162602 5.962793 14 C 5.024362 6.148950 6.416446 5.654433 7.482072 15 C 5.765181 6.865226 7.116326 6.345481 8.159385 16 N 5.842214 6.747520 6.747520 5.842214 7.712535 17 C 6.345481 7.116326 6.865226 5.765181 7.768849 18 H 7.381380 8.185327 7.932812 6.807154 8.831022 19 H 6.516016 7.117093 6.691741 5.540824 7.499690 20 H 6.579814 7.454357 7.454357 6.579814 8.382461 21 H 5.540824 6.691741 7.117093 6.516016 8.164099 22 H 6.807154 7.932812 8.185327 7.381380 9.230303 23 C 5.922551 6.890396 6.890396 5.922551 7.891617 24 H 5.928487 6.857041 6.857041 5.928487 7.833836 25 H 6.967513 7.960583 7.960583 6.967513 8.956879 26 H 5.242246 6.461147 6.917354 6.300699 7.999658 27 H 2.610229 3.920908 4.742759 4.589829 5.810667 28 H 4.589829 4.742759 3.920908 2.610229 4.598678 29 H 6.300699 6.917354 6.461147 5.242246 7.292480 11 12 13 14 15 11 H 0.000000 12 C 4.460401 0.000000 13 C 5.653499 1.369384 0.000000 14 C 7.072896 2.626476 1.519600 0.000000 15 C 7.768849 3.488644 2.521509 1.549283 0.000000 16 N 7.712535 3.830827 2.808901 2.464173 1.463631 17 C 8.159385 4.385908 3.146813 2.876727 2.477242 18 H 9.230303 5.313209 4.008539 3.388536 2.888184 19 H 8.164099 4.857885 3.760420 3.822137 3.386693 20 H 8.382461 4.683779 3.774153 3.362713 2.057525 21 H 7.499690 3.431934 2.865456 2.186145 1.096709 22 H 8.831022 4.476496 3.458222 2.161228 1.107806 23 C 7.891617 3.669870 2.362685 1.548652 2.498501 24 H 7.833836 3.832565 2.709913 2.196417 3.467269 25 H 8.956879 4.657836 3.355439 2.219580 2.686039 26 H 7.292480 2.901342 2.202857 1.094663 2.178519 27 H 4.598678 1.086494 2.162764 2.962350 3.738957 28 H 5.810667 3.938305 3.444715 4.548765 5.140603 29 H 7.999658 4.549842 3.318805 3.378209 3.926127 16 17 18 19 20 16 N 0.000000 17 C 1.463631 0.000000 18 H 2.163462 1.107806 0.000000 19 H 2.081163 1.096709 1.776818 0.000000 20 H 1.015744 2.057525 2.459112 2.396038 0.000000 21 H 2.081163 3.386693 3.880673 4.144494 2.396038 22 H 2.163462 2.888184 2.871892 3.880673 2.459112 23 C 2.907400 2.498501 2.718739 3.466165 3.808771 24 H 3.947655 3.467269 3.679257 4.331653 4.881415 25 H 3.160653 2.686039 2.451067 3.720420 3.869438 26 H 3.406512 3.926127 4.314384 4.902588 4.200361 27 H 4.376844 5.140603 5.993390 5.707241 5.143098 28 H 4.376844 3.738957 4.635941 3.427841 5.143098 29 H 3.406512 2.178519 2.499155 2.487291 4.200361 21 22 23 24 25 21 H 0.000000 22 H 1.776818 0.000000 23 C 3.466165 2.718739 0.000000 24 H 4.331653 3.679257 1.095875 0.000000 25 H 3.720420 2.451067 1.096196 1.778556 0.000000 26 H 2.487291 2.499155 2.231457 2.534841 2.701548 27 H 3.427841 4.635941 4.238154 4.377218 5.124753 28 H 5.707241 5.993390 4.238154 4.377218 5.124753 29 H 4.902588 4.314384 2.231457 2.534841 2.701548 26 27 28 29 26 H 0.000000 27 H 2.863644 0.000000 28 H 5.462370 5.024137 0.000000 29 H 4.306617 5.462370 2.863644 0.000000 Stoichiometry C13H13N3 Framework group CS[SG(CH3N),X(C12H10N2)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597714 -2.073226 1.185850 2 6 0 0.394932 -0.642584 0.715398 3 6 0 0.231760 0.516510 1.426094 4 6 0 0.065159 1.740621 0.717504 5 6 0 0.065159 1.740621 -0.717504 6 7 0 -0.084830 2.899120 -1.418476 7 6 0 -0.232617 4.000683 -0.708603 8 6 0 -0.232617 4.000683 0.708603 9 7 0 -0.084830 2.899120 1.418476 10 1 0 -0.357088 4.934580 1.255541 11 1 0 -0.357088 4.934580 -1.255541 12 6 0 0.231760 0.516510 -1.426094 13 6 0 0.394932 -0.642584 -0.715398 14 6 0 0.597714 -2.073226 -1.185850 15 6 0 -0.756490 -2.823977 -1.238621 16 7 0 -1.499934 -2.588764 0.000000 17 6 0 -0.756490 -2.823977 1.238621 18 1 0 -0.541575 -3.892671 1.435946 19 1 0 -1.364417 -2.452139 2.072247 20 1 0 -2.375417 -3.103803 0.000000 21 1 0 -1.364417 -2.452139 -2.072247 22 1 0 -0.541575 -3.892671 -1.435946 23 6 0 1.406729 -2.654239 0.000000 24 1 0 2.435326 -2.276178 0.000000 25 1 0 1.439692 -3.749939 0.000000 26 1 0 1.103549 -2.153495 -2.153308 27 1 0 0.230370 0.550077 -2.512068 28 1 0 0.230370 0.550077 2.512068 29 1 0 1.103549 -2.153495 2.153308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4212678 0.3568239 0.3236098 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 N,4,B8,5,A7,6,D6,0 H,8,B9,9,A8,4,D7,0 H,7,B10,8,A9,9,D8,0 C,5,B11,4,A10,9,D9,0 C,2,B12,3,A11,4,D10,0 C,13,B13,2,A12,3,D11,0 C,14,B14,13,A13,2,D12,0 N,15,B15,14,A14,13,D13,0 C,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,17,B18,1,A17,2,D16,0 H,16,B19,15,A18,14,D17,0 H,15,B20,14,A19,13,D18,0 H,15,B21,14,A20,13,D19,0 C,1,B22,2,A21,3,D20,0 H,23,B23,1,A22,2,D21,0 H,23,B24,1,A23,2,D22,0 H,14,B25,13,A24,2,D23,0 H,12,B26,13,A25,2,D24,0 H,3,B27,4,A26,5,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.51959965 B2=1.36938446 B3=1.42418553 B4=1.435007 B5=1.36234276 B6=1.31878753 B7=1.41720618 B8=1.36234276 B9=1.08940313 B10=1.08940313 B11=1.42418553 B12=1.43079514 B13=1.51959965 B14=1.54928316 B15=1.46363104 B16=1.54928316 B17=1.10780563 B18=1.09670919 B19=1.01574435 B20=1.09670919 B21=1.10780563 B22=1.54865172 B23=1.09587517 B24=1.0961963 B25=1.09466329 B26=1.08649436 B27=1.08649436 B28=1.09466329 A1=130.7009596 A2=118.8975795 A3=119.83742079 A4=120.96634602 A5=116.46674976 A6=122.56641213 A7=120.96634602 A8=117.29767435 A9=120.13589597 A10=119.83742079 A11=121.26448901 A12=108.03452381 A13=110.49436238 A14=109.7117032 A15=110.49436238 A16=107.69590059 A17=110.24995884 A18=110.87425206 A19=110.24995884 A20=107.69590059 A21=100.71121989 A22=111.15542503 A23=112.99882229 A24=113.84805668 A25=123.02768616 A26=118.07314292 A27=113.84805668 D1=179.6714442 D2=0.25665171 D3=-179.62664846 D4=-0.24881805 D5=0.25315856 D6=0. D7=179.79502378 D8=-179.95049177 D9=179.62664846 D10=-0.26045296 D11=179.945702 D12=85.21290083 D13=-47.19811615 D14=94.84831992 D15=171.60898031 D16=-71.4878347 D17=-177.71253586 D18=71.4878347 D19=-171.60898031 D20=-151.72150771 D21=73.08509523 D22=-164.7029025 D23=-150.72664123 D24=179.79224816 D25=179.81176364 D26=-29.21213802 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C13H13N3\BESSELMAN\24-Jun-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C13H13N3 chantix C s\\0,1\C,-0.0000000002,0.0000000005,0.\C,-0.0000000002,0.0000000005,1. 519599646\C,1.0381624241,0.0000000005,2.4125904554\C,0.7468532321,0.00 71498907,3.8066465018\C,-0.6176513044,0.0086078694,4.2509103215\N,-0.9 225430346,0.0230118486,5.5786193791\C,0.0965407747,0.0301907952,6.4156 481791\C,1.4441190467,0.0287509023,5.9768953173\N,1.7750281215,0.02012 94829,4.700327491\H,2.2558657863,0.0357062366,6.703406173\H,-0.1318454 184,0.0382575158,7.4808119432\C,-1.6738957466,0.0028978457,3.295599115 2\C,-1.3604996032,0.0014536998,1.9625595147\C,-2.2551782431,0.00240966 76,0.7342548694\C,-2.478188986,-1.4435143558,0.2245017636\N,-1.1967736 251,-2.1479609379,0.1616883984\C,-0.1226548222,-1.4460312536,-0.542427 6068\H,-0.2718774014,-1.3830630775,-1.638329489\H,0.8098184241,-1.9967 551979,-0.3693154292\H,-1.3176123374,-3.0869316781,-0.2063721203\H,-3. 1310553736,-1.9925443582,0.9137786166\H,-3.0026723951,-1.380145212,-0. 7492203786\C,-1.3400655072,0.7209021896,-0.2878309086\H,-1.2677250957, 1.7922999236,-0.0691618648\H,-1.6774877826,0.6001298582,-1.3237877471\ H,-3.2211634232,0.493006713,0.8906994207\H,-2.6961630328,0.0073247906, 3.6635936728\H,2.0811360269,0.0022202272,2.108171121\H,0.8738677443,0. 4886311556,-0.4425861343\\Version=EM64L-G09RevD.01\State=1-A'\HF=-667. 4582576\RMSD=2.865e-09\RMSF=1.829e-05\Dipole=-0.3230866,-0.1642542,-0. 9917839\Quadrupole=-2.9904694,-2.0454652,5.0359346,0.5929679,2.9255598 ,1.8150024\PG=CS [SG(C1H3N1),X(C12H10N2)]\\@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 2 minutes 33.7 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 06:44:01 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-13362/385895/Gau-14479.chk" ------------------- C13H13N3 chantix Cs ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. C,0,0.,0.,1.519599646 C,0,1.0381624243,0.,2.4125904554 C,0,0.7468532323,0.0071498903,3.8066465017 C,0,-0.6176513042,0.0086078689,4.2509103214 N,0,-0.9225430344,0.0230118481,5.5786193791 C,0,0.0965407749,0.0301907947,6.4156481791 C,0,1.4441190468,0.0287509018,5.9768953172 N,0,1.7750281217,0.0201294824,4.7003274909 H,0,2.2558657865,0.0357062362,6.703406173 H,0,-0.1318454182,0.0382575153,7.4808119432 C,0,-1.6738957464,0.0028978452,3.2955991152 C,0,-1.360499603,0.0014536994,1.9625595147 C,0,-2.2551782429,0.0024096671,0.7342548694 C,0,-2.4781889859,-1.4435143563,0.2245017635 N,0,-1.1967736249,-2.1479609384,0.1616883983 C,0,-0.122654822,-1.4460312541,-0.5424276069 H,0,-0.2718774012,-1.383063078,-1.6383294891 H,0,0.8098184242,-1.9967551984,-0.3693154292 H,0,-1.3176123372,-3.0869316786,-0.2063721203 H,0,-3.1310553734,-1.9925443587,0.9137786166 H,0,-3.0026723949,-1.3801452125,-0.7492203786 C,0,-1.340065507,0.7209021891,-0.2878309086 H,0,-1.2677250955,1.7922999231,-0.0691618648 H,0,-1.6774877825,0.6001298577,-1.3237877472 H,0,-3.221163423,0.4930067125,0.8906994206 H,0,-2.6961630326,0.0073247901,3.6635936728 H,0,2.0811360271,0.0022202267,2.108171121 H,0,0.8738677445,0.4886311551,-0.4425861344 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5493 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.5487 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3694 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4242 calculate D2E/DX2 analytically ! ! R8 R(3,28) 1.0865 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.435 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3623 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3623 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.4242 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3188 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4172 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3188 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3694 calculate D2E/DX2 analytically ! ! R19 R(12,27) 1.0865 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.5196 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5493 calculate D2E/DX2 analytically ! ! R22 R(14,23) 1.5487 calculate D2E/DX2 analytically ! ! R23 R(14,26) 1.0947 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.4636 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0967 calculate D2E/DX2 analytically ! ! R26 R(15,22) 1.1078 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.4636 calculate D2E/DX2 analytically ! ! R28 R(16,20) 1.0157 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.1078 calculate D2E/DX2 analytically ! ! R30 R(17,19) 1.0967 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.0959 calculate D2E/DX2 analytically ! ! R32 R(23,25) 1.0962 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 110.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 100.7112 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 113.8481 calculate D2E/DX2 analytically ! ! A4 A(17,1,23) 107.5118 calculate D2E/DX2 analytically ! ! A5 A(17,1,29) 109.7716 calculate D2E/DX2 analytically ! ! A6 A(23,1,29) 114.0693 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 130.701 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 108.0345 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 121.2645 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.8976 calculate D2E/DX2 analytically ! ! A11 A(2,3,28) 123.0277 calculate D2E/DX2 analytically ! ! A12 A(4,3,28) 118.0731 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.8374 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.1952 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.9663 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.9663 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.8374 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.1952 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 116.4667 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 122.5664 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 117.2977 calculate D2E/DX2 analytically ! ! A22 A(8,7,11) 120.1359 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 122.5664 calculate D2E/DX2 analytically ! ! A24 A(7,8,10) 120.1359 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 117.2977 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 116.4667 calculate D2E/DX2 analytically ! ! A27 A(5,12,13) 118.8976 calculate D2E/DX2 analytically ! ! A28 A(5,12,27) 118.0731 calculate D2E/DX2 analytically ! ! A29 A(13,12,27) 123.0277 calculate D2E/DX2 analytically ! ! A30 A(2,13,12) 121.2645 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 108.0345 calculate D2E/DX2 analytically ! ! A32 A(12,13,14) 130.701 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 110.4944 calculate D2E/DX2 analytically ! ! A34 A(13,14,23) 100.7112 calculate D2E/DX2 analytically ! ! A35 A(13,14,26) 113.8481 calculate D2E/DX2 analytically ! ! A36 A(15,14,23) 107.5118 calculate D2E/DX2 analytically ! ! A37 A(15,14,26) 109.7716 calculate D2E/DX2 analytically ! ! A38 A(23,14,26) 114.0693 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 109.7117 calculate D2E/DX2 analytically ! ! A40 A(14,15,21) 110.25 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 107.6959 calculate D2E/DX2 analytically ! ! A42 A(16,15,21) 107.8912 calculate D2E/DX2 analytically ! ! A43 A(16,15,22) 113.848 calculate D2E/DX2 analytically ! ! A44 A(21,15,22) 107.4109 calculate D2E/DX2 analytically ! ! A45 A(15,16,17) 115.6156 calculate D2E/DX2 analytically ! ! A46 A(15,16,20) 110.8743 calculate D2E/DX2 analytically ! ! A47 A(17,16,20) 110.8743 calculate D2E/DX2 analytically ! ! A48 A(1,17,16) 109.7117 calculate D2E/DX2 analytically ! ! A49 A(1,17,18) 107.6959 calculate D2E/DX2 analytically ! ! A50 A(1,17,19) 110.25 calculate D2E/DX2 analytically ! ! A51 A(16,17,18) 113.848 calculate D2E/DX2 analytically ! ! A52 A(16,17,19) 107.8912 calculate D2E/DX2 analytically ! ! A53 A(18,17,19) 107.4109 calculate D2E/DX2 analytically ! ! A54 A(1,23,14) 99.9441 calculate D2E/DX2 analytically ! ! A55 A(1,23,24) 111.1554 calculate D2E/DX2 analytically ! ! A56 A(1,23,25) 112.9988 calculate D2E/DX2 analytically ! ! A57 A(14,23,24) 111.1554 calculate D2E/DX2 analytically ! ! A58 A(14,23,25) 112.9988 calculate D2E/DX2 analytically ! ! A59 A(24,23,25) 108.4578 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 94.8483 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,13) -85.2129 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) -151.7215 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,13) 28.2173 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -29.2121 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,13) 150.7266 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,16) 47.1981 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,18) 171.609 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,19) -71.4878 calculate D2E/DX2 analytically ! ! D10 D(23,1,17,16) -61.8277 calculate D2E/DX2 analytically ! ! D11 D(23,1,17,18) 62.5831 calculate D2E/DX2 analytically ! ! D12 D(23,1,17,19) 179.4863 calculate D2E/DX2 analytically ! ! D13 D(29,1,17,16) 173.5703 calculate D2E/DX2 analytically ! ! D14 D(29,1,17,18) -62.0188 calculate D2E/DX2 analytically ! ! D15 D(29,1,17,19) 54.8844 calculate D2E/DX2 analytically ! ! D16 D(2,1,23,14) -44.349 calculate D2E/DX2 analytically ! ! D17 D(2,1,23,24) 73.0851 calculate D2E/DX2 analytically ! ! D18 D(2,1,23,25) -164.7029 calculate D2E/DX2 analytically ! ! D19 D(17,1,23,14) 71.3296 calculate D2E/DX2 analytically ! ! D20 D(17,1,23,24) -171.2363 calculate D2E/DX2 analytically ! ! D21 D(17,1,23,25) -49.0243 calculate D2E/DX2 analytically ! ! D22 D(29,1,23,14) -166.7036 calculate D2E/DX2 analytically ! ! D23 D(29,1,23,24) -49.2695 calculate D2E/DX2 analytically ! ! D24 D(29,1,23,25) 72.9425 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 179.6714 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,28) 0.1396 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,4) -0.2605 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,28) -179.7922 calculate D2E/DX2 analytically ! ! D29 D(1,2,13,12) -179.9457 calculate D2E/DX2 analytically ! ! D30 D(1,2,13,14) 0.0 calculate D2E/DX2 analytically ! ! D31 D(3,2,13,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(3,2,13,14) 179.9457 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) 0.2567 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,9) -179.3766 calculate D2E/DX2 analytically ! ! D35 D(28,3,4,5) 179.8118 calculate D2E/DX2 analytically ! ! D36 D(28,3,4,9) 0.1785 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) -179.6266 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D40 D(9,4,5,12) 179.6266 calculate D2E/DX2 analytically ! ! D41 D(3,4,9,8) 179.8778 calculate D2E/DX2 analytically ! ! D42 D(5,4,9,8) 0.2488 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) -0.2488 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,7) -179.8778 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,13) -0.2567 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,27) -179.8118 calculate D2E/DX2 analytically ! ! D47 D(6,5,12,13) 179.3766 calculate D2E/DX2 analytically ! ! D48 D(6,5,12,27) -0.1785 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,8) 0.2532 calculate D2E/DX2 analytically ! ! D50 D(5,6,7,11) -179.795 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,10) 179.9505 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,9) -179.9505 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,10) 0.0 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,4) -0.2532 calculate D2E/DX2 analytically ! ! D56 D(10,8,9,4) 179.795 calculate D2E/DX2 analytically ! ! D57 D(5,12,13,2) 0.2605 calculate D2E/DX2 analytically ! ! D58 D(5,12,13,14) -179.6714 calculate D2E/DX2 analytically ! ! D59 D(27,12,13,2) 179.7922 calculate D2E/DX2 analytically ! ! D60 D(27,12,13,14) -0.1396 calculate D2E/DX2 analytically ! ! D61 D(2,13,14,15) 85.2129 calculate D2E/DX2 analytically ! ! D62 D(2,13,14,23) -28.2173 calculate D2E/DX2 analytically ! ! D63 D(2,13,14,26) -150.7266 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,15) -94.8483 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,23) 151.7215 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,26) 29.2121 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) -47.1981 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,21) 71.4878 calculate D2E/DX2 analytically ! ! D69 D(13,14,15,22) -171.609 calculate D2E/DX2 analytically ! ! D70 D(23,14,15,16) 61.8277 calculate D2E/DX2 analytically ! ! D71 D(23,14,15,21) -179.4863 calculate D2E/DX2 analytically ! ! D72 D(23,14,15,22) -62.5831 calculate D2E/DX2 analytically ! ! D73 D(26,14,15,16) -173.5703 calculate D2E/DX2 analytically ! ! D74 D(26,14,15,21) -54.8844 calculate D2E/DX2 analytically ! ! D75 D(26,14,15,22) 62.0188 calculate D2E/DX2 analytically ! ! D76 D(13,14,23,1) 44.349 calculate D2E/DX2 analytically ! ! D77 D(13,14,23,24) -73.0851 calculate D2E/DX2 analytically ! ! D78 D(13,14,23,25) 164.7029 calculate D2E/DX2 analytically ! ! D79 D(15,14,23,1) -71.3296 calculate D2E/DX2 analytically ! ! D80 D(15,14,23,24) 171.2363 calculate D2E/DX2 analytically ! ! D81 D(15,14,23,25) 49.0243 calculate D2E/DX2 analytically ! ! D82 D(26,14,23,1) 166.7036 calculate D2E/DX2 analytically ! ! D83 D(26,14,23,24) 49.2695 calculate D2E/DX2 analytically ! ! D84 D(26,14,23,25) -72.9425 calculate D2E/DX2 analytically ! ! D85 D(14,15,16,17) -50.4294 calculate D2E/DX2 analytically ! ! D86 D(14,15,16,20) -177.7125 calculate D2E/DX2 analytically ! ! D87 D(21,15,16,17) -170.5621 calculate D2E/DX2 analytically ! ! D88 D(21,15,16,20) 62.1548 calculate D2E/DX2 analytically ! ! D89 D(22,15,16,17) 70.3281 calculate D2E/DX2 analytically ! ! D90 D(22,15,16,20) -56.955 calculate D2E/DX2 analytically ! ! D91 D(15,16,17,1) 50.4294 calculate D2E/DX2 analytically ! ! D92 D(15,16,17,18) -70.3281 calculate D2E/DX2 analytically ! ! D93 D(15,16,17,19) 170.5621 calculate D2E/DX2 analytically ! ! D94 D(20,16,17,1) 177.7125 calculate D2E/DX2 analytically ! ! D95 D(20,16,17,18) 56.955 calculate D2E/DX2 analytically ! ! D96 D(20,16,17,19) -62.1548 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 1.519600 3 6 0 1.038162 0.000000 2.412590 4 6 0 0.746853 0.007150 3.806647 5 6 0 -0.617651 0.008608 4.250910 6 7 0 -0.922543 0.023012 5.578619 7 6 0 0.096541 0.030191 6.415648 8 6 0 1.444119 0.028751 5.976895 9 7 0 1.775028 0.020129 4.700327 10 1 0 2.255866 0.035706 6.703406 11 1 0 -0.131845 0.038258 7.480812 12 6 0 -1.673896 0.002898 3.295599 13 6 0 -1.360500 0.001454 1.962560 14 6 0 -2.255178 0.002410 0.734255 15 6 0 -2.478189 -1.443514 0.224502 16 7 0 -1.196774 -2.147961 0.161688 17 6 0 -0.122655 -1.446031 -0.542428 18 1 0 -0.271877 -1.383063 -1.638329 19 1 0 0.809818 -1.996755 -0.369315 20 1 0 -1.317612 -3.086932 -0.206372 21 1 0 -3.131055 -1.992544 0.913779 22 1 0 -3.002672 -1.380145 -0.749220 23 6 0 -1.340066 0.720902 -0.287831 24 1 0 -1.267725 1.792300 -0.069162 25 1 0 -1.677488 0.600130 -1.323788 26 1 0 -3.221163 0.493007 0.890699 27 1 0 -2.696163 0.007325 3.663594 28 1 0 2.081136 0.002220 2.108171 29 1 0 0.873868 0.488631 -0.442586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519600 0.000000 3 C 2.626476 1.369384 0.000000 4 C 3.879227 2.405914 1.424186 0.000000 5 C 4.295557 2.800290 2.474109 1.435007 0.000000 6 N 5.654433 4.162602 3.724062 2.434548 1.362343 7 C 6.416446 4.897093 4.112424 2.688927 2.279611 8 C 6.148950 4.685487 3.587464 2.279611 2.688927 9 N 5.024362 3.642549 2.403563 1.362343 2.434548 10 H 7.072896 5.653499 4.460401 3.266367 3.777906 11 H 7.482072 5.962793 5.201658 3.777906 3.266367 12 C 3.696337 2.440514 2.852187 2.474109 1.424186 13 C 2.388012 1.430795 2.440514 2.800290 2.405914 14 C 2.371701 2.388012 3.696337 4.295557 3.879227 15 C 2.876727 3.146813 4.385908 5.033596 4.667143 16 N 2.464173 2.808901 3.830827 4.659175 4.659175 17 C 1.549283 2.521509 3.488644 4.667143 5.033596 18 H 2.161228 3.458222 4.476496 5.711240 6.061308 19 H 2.186145 2.865456 3.431934 4.632306 5.235039 20 H 3.362713 3.774153 4.683779 5.471716 5.471716 21 H 3.822137 3.760420 4.857885 5.235039 4.632306 22 H 3.388536 4.008539 5.313209 6.061308 5.711240 23 C 1.548652 2.362685 3.669870 4.650744 4.650744 24 H 2.196417 2.709913 3.832565 4.718811 4.718811 25 H 2.219580 3.355439 4.657836 5.705297 5.705297 26 H 3.378209 3.318805 4.549842 4.948127 4.278310 27 H 4.548765 3.444715 3.938305 3.445987 2.159897 28 H 2.962350 2.162764 1.086494 2.159897 3.445987 29 H 1.094663 2.202857 2.901342 4.278310 4.948127 6 7 8 9 10 6 N 0.000000 7 C 1.318788 0.000000 8 C 2.399947 1.417206 0.000000 9 N 2.836952 2.399947 1.318788 0.000000 10 H 3.371586 2.178421 1.089403 2.060042 0.000000 11 H 2.060042 1.089403 2.178421 3.371586 2.511082 12 C 2.403563 3.587464 4.112424 3.724062 5.201658 13 C 3.642549 4.685487 4.897093 4.162602 5.962793 14 C 5.024362 6.148950 6.416446 5.654433 7.482072 15 C 5.765181 6.865226 7.116326 6.345481 8.159385 16 N 5.842214 6.747520 6.747520 5.842214 7.712535 17 C 6.345481 7.116326 6.865226 5.765181 7.768849 18 H 7.381380 8.185327 7.932812 6.807154 8.831022 19 H 6.516016 7.117093 6.691741 5.540824 7.499690 20 H 6.579814 7.454357 7.454357 6.579814 8.382461 21 H 5.540824 6.691741 7.117093 6.516016 8.164099 22 H 6.807154 7.932812 8.185327 7.381380 9.230303 23 C 5.922551 6.890396 6.890396 5.922551 7.891617 24 H 5.928487 6.857041 6.857041 5.928487 7.833836 25 H 6.967513 7.960583 7.960583 6.967513 8.956879 26 H 5.242246 6.461147 6.917354 6.300699 7.999658 27 H 2.610229 3.920908 4.742759 4.589829 5.810667 28 H 4.589829 4.742759 3.920908 2.610229 4.598678 29 H 6.300699 6.917354 6.461147 5.242246 7.292480 11 12 13 14 15 11 H 0.000000 12 C 4.460401 0.000000 13 C 5.653499 1.369384 0.000000 14 C 7.072896 2.626476 1.519600 0.000000 15 C 7.768849 3.488644 2.521509 1.549283 0.000000 16 N 7.712535 3.830827 2.808901 2.464173 1.463631 17 C 8.159385 4.385908 3.146813 2.876727 2.477242 18 H 9.230303 5.313209 4.008539 3.388536 2.888184 19 H 8.164099 4.857885 3.760420 3.822137 3.386693 20 H 8.382461 4.683779 3.774153 3.362713 2.057525 21 H 7.499690 3.431934 2.865456 2.186145 1.096709 22 H 8.831022 4.476496 3.458222 2.161228 1.107806 23 C 7.891617 3.669870 2.362685 1.548652 2.498501 24 H 7.833836 3.832565 2.709913 2.196417 3.467269 25 H 8.956879 4.657836 3.355439 2.219580 2.686039 26 H 7.292480 2.901342 2.202857 1.094663 2.178519 27 H 4.598678 1.086494 2.162764 2.962350 3.738957 28 H 5.810667 3.938305 3.444715 4.548765 5.140603 29 H 7.999658 4.549842 3.318805 3.378209 3.926127 16 17 18 19 20 16 N 0.000000 17 C 1.463631 0.000000 18 H 2.163462 1.107806 0.000000 19 H 2.081163 1.096709 1.776818 0.000000 20 H 1.015744 2.057525 2.459112 2.396038 0.000000 21 H 2.081163 3.386693 3.880673 4.144494 2.396038 22 H 2.163462 2.888184 2.871892 3.880673 2.459112 23 C 2.907400 2.498501 2.718739 3.466165 3.808771 24 H 3.947655 3.467269 3.679257 4.331653 4.881415 25 H 3.160653 2.686039 2.451067 3.720420 3.869438 26 H 3.406512 3.926127 4.314384 4.902588 4.200361 27 H 4.376844 5.140603 5.993390 5.707241 5.143098 28 H 4.376844 3.738957 4.635941 3.427841 5.143098 29 H 3.406512 2.178519 2.499155 2.487291 4.200361 21 22 23 24 25 21 H 0.000000 22 H 1.776818 0.000000 23 C 3.466165 2.718739 0.000000 24 H 4.331653 3.679257 1.095875 0.000000 25 H 3.720420 2.451067 1.096196 1.778556 0.000000 26 H 2.487291 2.499155 2.231457 2.534841 2.701548 27 H 3.427841 4.635941 4.238154 4.377218 5.124753 28 H 5.707241 5.993390 4.238154 4.377218 5.124753 29 H 4.902588 4.314384 2.231457 2.534841 2.701548 26 27 28 29 26 H 0.000000 27 H 2.863644 0.000000 28 H 5.462370 5.024137 0.000000 29 H 4.306617 5.462370 2.863644 0.000000 Stoichiometry C13H13N3 Framework group CS[SG(CH3N),X(C12H10N2)] Deg. of freedom 43 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597714 -2.073226 1.185850 2 6 0 0.394932 -0.642584 0.715398 3 6 0 0.231760 0.516510 1.426094 4 6 0 0.065159 1.740621 0.717504 5 6 0 0.065159 1.740621 -0.717504 6 7 0 -0.084830 2.899120 -1.418476 7 6 0 -0.232617 4.000683 -0.708603 8 6 0 -0.232617 4.000683 0.708603 9 7 0 -0.084830 2.899120 1.418476 10 1 0 -0.357088 4.934580 1.255541 11 1 0 -0.357088 4.934580 -1.255541 12 6 0 0.231760 0.516510 -1.426094 13 6 0 0.394932 -0.642584 -0.715398 14 6 0 0.597714 -2.073226 -1.185850 15 6 0 -0.756490 -2.823977 -1.238621 16 7 0 -1.499934 -2.588764 0.000000 17 6 0 -0.756490 -2.823977 1.238621 18 1 0 -0.541575 -3.892671 1.435946 19 1 0 -1.364417 -2.452139 2.072247 20 1 0 -2.375417 -3.103803 0.000000 21 1 0 -1.364417 -2.452139 -2.072247 22 1 0 -0.541575 -3.892671 -1.435946 23 6 0 1.406729 -2.654239 0.000000 24 1 0 2.435326 -2.276178 0.000000 25 1 0 1.439692 -3.749939 0.000000 26 1 0 1.103549 -2.153495 -2.153308 27 1 0 0.230370 0.550077 -2.512068 28 1 0 0.230370 0.550077 2.512068 29 1 0 1.103549 -2.153495 2.153308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4212678 0.3568239 0.3236098 Standard basis: 6-31G(d) (6D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 123 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 123 symmetry adapted basis functions of A" symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1059.7736331243 Hartrees. NAtoms= 29 NActive= 29 NUniq= 17 SFac= 2.91D+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= 266 RedAO= T EigKep= 2.30D-04 NBF= 143 123 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 143 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/385895/Gau-14479.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') 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") 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) = -667.458257630 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 266 NBasis= 266 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 266 NOA= 56 NOB= 56 NVA= 210 NVB= 210 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 2.18D-14 1.85D-09 XBig12= 3.01D+02 1.15D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.18D-14 1.85D-09 XBig12= 7.15D+01 2.45D+00. 54 vectors produced by pass 2 Test12= 2.18D-14 1.85D-09 XBig12= 1.52D+00 1.82D-01. 54 vectors produced by pass 3 Test12= 2.18D-14 1.85D-09 XBig12= 1.11D-02 9.05D-03. 54 vectors produced by pass 4 Test12= 2.18D-14 1.85D-09 XBig12= 4.51D-05 8.30D-04. 54 vectors produced by pass 5 Test12= 2.18D-14 1.85D-09 XBig12= 1.21D-07 3.56D-05. 27 vectors produced by pass 6 Test12= 2.18D-14 1.85D-09 XBig12= 1.93D-10 1.31D-06. 3 vectors produced by pass 7 Test12= 2.18D-14 1.85D-09 XBig12= 2.48D-13 5.48D-08. 2 vectors produced by pass 8 Test12= 2.18D-14 1.85D-09 XBig12= 5.57D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 356 with 54 vectors. Isotropic polarizability for W= 0.000000 153.53 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33805 -14.33805 -14.32000 -10.22487 -10.22449 Alpha occ. eigenvalues -- -10.22440 -10.22407 -10.21415 -10.21414 -10.19905 Alpha occ. eigenvalues -- -10.19904 -10.19551 -10.19508 -10.18883 -10.18835 Alpha occ. eigenvalues -- -10.18834 -0.96988 -0.91979 -0.90012 -0.85980 Alpha occ. eigenvalues -- -0.80683 -0.77354 -0.73561 -0.73465 -0.65792 Alpha occ. eigenvalues -- -0.65085 -0.64031 -0.60892 -0.60587 -0.55374 Alpha occ. eigenvalues -- -0.52871 -0.51044 -0.50460 -0.49712 -0.45565 Alpha occ. eigenvalues -- -0.44977 -0.44682 -0.43582 -0.43134 -0.42373 Alpha occ. eigenvalues -- -0.41676 -0.40452 -0.39627 -0.39320 -0.36883 Alpha occ. eigenvalues -- -0.34478 -0.34228 -0.33080 -0.32978 -0.31661 Alpha occ. eigenvalues -- -0.31132 -0.29808 -0.23906 -0.23732 -0.23436 Alpha occ. eigenvalues -- -0.21974 Alpha virt. eigenvalues -- -0.05902 -0.01453 0.01695 0.07710 0.08255 Alpha virt. eigenvalues -- 0.12109 0.12253 0.12704 0.12934 0.13752 Alpha virt. eigenvalues -- 0.15120 0.15207 0.16349 0.16480 0.17042 Alpha virt. eigenvalues -- 0.17840 0.18847 0.18893 0.19988 0.21131 Alpha virt. eigenvalues -- 0.21733 0.22551 0.23201 0.24435 0.25881 Alpha virt. eigenvalues -- 0.27379 0.28288 0.30067 0.31252 0.34015 Alpha virt. eigenvalues -- 0.35742 0.37063 0.38919 0.40229 0.47627 Alpha virt. eigenvalues -- 0.49534 0.50697 0.51342 0.52490 0.53383 Alpha virt. eigenvalues -- 0.53549 0.53975 0.54076 0.55365 0.55517 Alpha virt. eigenvalues -- 0.57181 0.58257 0.58975 0.60654 0.61337 Alpha virt. eigenvalues -- 0.62008 0.62384 0.62773 0.64325 0.64518 Alpha virt. eigenvalues -- 0.65551 0.65993 0.66452 0.68748 0.69229 Alpha virt. eigenvalues -- 0.70494 0.72968 0.75256 0.76328 0.76774 Alpha virt. eigenvalues -- 0.79752 0.80227 0.81323 0.81341 0.82276 Alpha virt. eigenvalues -- 0.83463 0.84491 0.85084 0.85302 0.85688 Alpha virt. eigenvalues -- 0.86802 0.87149 0.87595 0.89373 0.89535 Alpha virt. eigenvalues -- 0.90596 0.92610 0.92900 0.93741 0.94102 Alpha virt. eigenvalues -- 0.94453 0.94882 0.97093 0.98224 1.03456 Alpha virt. eigenvalues -- 1.03959 1.06490 1.08027 1.08527 1.11456 Alpha virt. eigenvalues -- 1.13834 1.17415 1.19356 1.21151 1.24019 Alpha virt. eigenvalues -- 1.24425 1.25504 1.26149 1.31838 1.35571 Alpha virt. eigenvalues -- 1.37269 1.39764 1.41128 1.43497 1.44567 Alpha virt. eigenvalues -- 1.47827 1.48624 1.49583 1.50292 1.51396 Alpha virt. eigenvalues -- 1.53675 1.53944 1.58146 1.61858 1.62777 Alpha virt. eigenvalues -- 1.65610 1.67112 1.69241 1.74423 1.75970 Alpha virt. eigenvalues -- 1.76276 1.81012 1.81688 1.81767 1.83277 Alpha virt. eigenvalues -- 1.83554 1.84349 1.85134 1.87251 1.87429 Alpha virt. eigenvalues -- 1.88492 1.90188 1.95234 1.98200 1.98839 Alpha virt. eigenvalues -- 1.99326 2.01406 2.05470 2.07519 2.08154 Alpha virt. eigenvalues -- 2.09206 2.09498 2.12923 2.13841 2.14400 Alpha virt. eigenvalues -- 2.15783 2.17543 2.18937 2.21025 2.22933 Alpha virt. eigenvalues -- 2.25552 2.28727 2.30235 2.30783 2.33425 Alpha virt. eigenvalues -- 2.34444 2.35281 2.35894 2.38722 2.40815 Alpha virt. eigenvalues -- 2.41374 2.42857 2.44434 2.46190 2.49802 Alpha virt. eigenvalues -- 2.49824 2.53707 2.56129 2.60276 2.63638 Alpha virt. eigenvalues -- 2.65693 2.66678 2.69088 2.72228 2.72707 Alpha virt. eigenvalues -- 2.74681 2.75446 2.75909 2.79642 2.81326 Alpha virt. eigenvalues -- 2.82107 2.82151 2.92900 2.95778 2.97024 Alpha virt. eigenvalues -- 3.09577 3.12185 3.43033 3.46067 3.94418 Alpha virt. eigenvalues -- 3.97008 4.08473 4.12613 4.14124 4.23674 Alpha virt. eigenvalues -- 4.27523 4.29027 4.33891 4.44174 4.46258 Alpha virt. eigenvalues -- 4.50775 4.56489 4.63978 4.68822 4.84681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178482 0.326993 -0.071579 0.005906 -0.000228 0.000001 2 C 0.326993 4.761280 0.493236 0.005859 -0.034950 0.000077 3 C -0.071579 0.493236 5.267798 0.399763 -0.040772 0.007635 4 C 0.005906 0.005859 0.399763 4.799156 0.386176 -0.064688 5 C -0.000228 -0.034950 -0.040772 0.386176 4.799156 0.381675 6 N 0.000001 0.000077 0.007635 -0.064688 0.381675 6.836751 7 C 0.000000 0.000034 0.000932 -0.027155 -0.067679 0.491908 8 C 0.000002 -0.000186 0.005071 -0.067679 -0.027155 -0.037100 9 N -0.000098 0.003695 -0.068602 0.381675 -0.064688 -0.036104 10 H 0.000000 -0.000001 -0.000218 0.005158 0.000688 0.003865 11 H 0.000000 0.000000 0.000028 0.000688 0.005158 -0.052172 12 C 0.014030 -0.033731 -0.061999 -0.040772 0.399763 -0.068602 13 C -0.062644 0.520195 -0.033731 -0.034950 0.005859 0.003695 14 C -0.052078 -0.062644 0.014030 -0.000228 0.005906 -0.000098 15 C -0.011123 -0.012988 -0.000371 0.000055 -0.000141 0.000001 16 N -0.049445 0.002949 -0.000799 -0.000010 -0.000010 0.000000 17 C 0.352829 -0.037697 0.000092 -0.000141 0.000055 0.000000 18 H -0.048072 0.005879 -0.000119 0.000003 -0.000001 0.000000 19 H -0.022554 -0.005709 0.002067 -0.000026 0.000000 0.000000 20 H 0.005629 0.000028 -0.000012 -0.000001 -0.000001 0.000000 21 H 0.000050 -0.000346 0.000000 0.000000 -0.000026 0.000000 22 H -0.002226 0.001020 0.000014 -0.000001 0.000003 0.000000 23 C 0.352894 -0.059937 0.004214 -0.000211 -0.000211 0.000001 24 H -0.033189 0.000384 0.000030 -0.000018 -0.000018 0.000000 25 H -0.034391 0.005660 -0.000097 0.000002 0.000002 0.000000 26 H 0.004652 0.004742 -0.000162 0.000001 0.000045 0.000001 27 H -0.000155 0.004736 -0.000048 0.006085 -0.033983 0.002247 28 H -0.006390 -0.041815 0.339358 -0.033983 0.006085 -0.000099 29 H 0.366046 -0.032661 -0.003428 0.000045 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000002 -0.000098 0.000000 0.000000 0.014030 2 C 0.000034 -0.000186 0.003695 -0.000001 0.000000 -0.033731 3 C 0.000932 0.005071 -0.068602 -0.000218 0.000028 -0.061999 4 C -0.027155 -0.067679 0.381675 0.005158 0.000688 -0.040772 5 C -0.067679 -0.027155 -0.064688 0.000688 0.005158 0.399763 6 N 0.491908 -0.037100 -0.036104 0.003865 -0.052172 -0.068602 7 C 4.865724 0.434392 -0.037100 -0.058540 0.363750 0.005071 8 C 0.434392 4.865724 0.491908 0.363750 -0.058540 0.000932 9 N -0.037100 0.491908 6.836751 -0.052172 0.003865 0.007635 10 H -0.058540 0.363750 -0.052172 0.592453 0.001684 0.000028 11 H 0.363750 -0.058540 0.003865 0.001684 0.592453 -0.000218 12 C 0.005071 0.000932 0.007635 0.000028 -0.000218 5.267798 13 C -0.000186 0.000034 0.000077 0.000000 -0.000001 0.493236 14 C 0.000002 0.000000 0.000001 0.000000 0.000000 -0.071579 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000092 16 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000799 17 C 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000371 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002067 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000119 23 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.004214 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000030 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000097 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.003428 27 H 0.000099 0.000019 -0.000099 -0.000001 -0.000032 0.339358 28 H 0.000019 0.000099 0.002247 -0.000032 -0.000001 -0.000048 29 H 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000162 13 14 15 16 17 18 1 C -0.062644 -0.052078 -0.011123 -0.049445 0.352829 -0.048072 2 C 0.520195 -0.062644 -0.012988 0.002949 -0.037697 0.005879 3 C -0.033731 0.014030 -0.000371 -0.000799 0.000092 -0.000119 4 C -0.034950 -0.000228 0.000055 -0.000010 -0.000141 0.000003 5 C 0.005859 0.005906 -0.000141 -0.000010 0.000055 -0.000001 6 N 0.003695 -0.000098 0.000001 0.000000 0.000000 0.000000 7 C -0.000186 0.000002 0.000000 0.000000 0.000000 0.000000 8 C 0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 0.000077 0.000001 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.493236 -0.071579 0.000092 -0.000799 -0.000371 0.000014 13 C 4.761280 0.326993 -0.037697 0.002949 -0.012988 0.001020 14 C 0.326993 5.178482 0.352829 -0.049445 -0.011123 -0.002226 15 C -0.037697 0.352829 4.926815 0.327773 -0.048618 -0.001386 16 N 0.002949 -0.049445 0.327773 6.883295 0.327773 -0.051503 17 C -0.012988 -0.011123 -0.048618 0.327773 4.926815 0.353963 18 H 0.001020 -0.002226 -0.001386 -0.051503 0.353963 0.679145 19 H -0.000346 0.000050 0.005089 -0.041858 0.370580 -0.048179 20 H 0.000028 0.005629 -0.035965 0.313328 -0.035965 -0.004235 21 H -0.005709 -0.022554 0.370580 -0.041858 0.005089 -0.000328 22 H 0.005879 -0.048072 0.353963 -0.051503 -0.001386 0.007278 23 C -0.059937 0.352894 -0.045716 -0.011810 -0.045716 -0.011761 24 H 0.000384 -0.033189 0.004916 -0.000039 0.004916 -0.000018 25 H 0.005660 -0.034391 -0.003514 -0.001055 -0.003514 0.006271 26 H -0.032661 0.366046 -0.037608 0.003695 0.000152 -0.000004 27 H -0.041815 -0.006390 0.000170 0.000006 -0.000010 0.000000 28 H 0.004736 -0.000155 -0.000010 0.000006 0.000170 -0.000023 29 H 0.004742 0.004652 0.000152 0.003695 -0.037608 0.000130 19 20 21 22 23 24 1 C -0.022554 0.005629 0.000050 -0.002226 0.352894 -0.033189 2 C -0.005709 0.000028 -0.000346 0.001020 -0.059937 0.000384 3 C 0.002067 -0.000012 0.000000 0.000014 0.004214 0.000030 4 C -0.000026 -0.000001 0.000000 -0.000001 -0.000211 -0.000018 5 C 0.000000 -0.000001 -0.000026 0.000003 -0.000211 -0.000018 6 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 N 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 -0.000012 0.002067 -0.000119 0.004214 0.000030 13 C -0.000346 0.000028 -0.005709 0.005879 -0.059937 0.000384 14 C 0.000050 0.005629 -0.022554 -0.048072 0.352894 -0.033189 15 C 0.005089 -0.035965 0.370580 0.353963 -0.045716 0.004916 16 N -0.041858 0.313328 -0.041858 -0.051503 -0.011810 -0.000039 17 C 0.370580 -0.035965 0.005089 -0.001386 -0.045716 0.004916 18 H -0.048179 -0.004235 -0.000328 0.007278 -0.011761 -0.000018 19 H 0.595187 -0.002500 -0.000146 -0.000328 0.005544 -0.000163 20 H -0.002500 0.459742 -0.002500 -0.004235 0.000104 0.000023 21 H -0.000146 -0.002500 0.595187 -0.048179 0.005544 -0.000163 22 H -0.000328 -0.004235 -0.048179 0.679145 -0.011761 -0.000018 23 C 0.005544 0.000104 0.005544 -0.011761 5.143190 0.367381 24 H -0.000163 0.000023 -0.000163 -0.000018 0.367381 0.582214 25 H -0.000028 -0.000180 -0.000028 0.006271 0.356933 -0.032976 26 H 0.000015 -0.000170 -0.002680 0.000130 -0.033966 -0.004655 27 H 0.000000 0.000000 0.000239 -0.000023 0.000068 0.000001 28 H 0.000239 0.000000 0.000000 0.000000 0.000068 0.000001 29 H -0.002680 -0.000170 0.000015 -0.000004 -0.033966 -0.004655 25 26 27 28 29 1 C -0.034391 0.004652 -0.000155 -0.006390 0.366046 2 C 0.005660 0.004742 0.004736 -0.041815 -0.032661 3 C -0.000097 -0.000162 -0.000048 0.339358 -0.003428 4 C 0.000002 0.000001 0.006085 -0.033983 0.000045 5 C 0.000002 0.000045 -0.033983 0.006085 0.000001 6 N 0.000000 0.000001 0.002247 -0.000099 0.000000 7 C 0.000000 0.000000 0.000099 0.000019 0.000000 8 C 0.000000 0.000000 0.000019 0.000099 0.000000 9 N 0.000000 0.000000 -0.000099 0.002247 0.000001 10 H 0.000000 0.000000 -0.000001 -0.000032 0.000000 11 H 0.000000 0.000000 -0.000032 -0.000001 0.000000 12 C -0.000097 -0.003428 0.339358 -0.000048 -0.000162 13 C 0.005660 -0.032661 -0.041815 0.004736 0.004742 14 C -0.034391 0.366046 -0.006390 -0.000155 0.004652 15 C -0.003514 -0.037608 0.000170 -0.000010 0.000152 16 N -0.001055 0.003695 0.000006 0.000006 0.003695 17 C -0.003514 0.000152 -0.000010 0.000170 -0.037608 18 H 0.006271 -0.000004 0.000000 -0.000023 0.000130 19 H -0.000028 0.000015 0.000000 0.000239 -0.002680 20 H -0.000180 -0.000170 0.000000 0.000000 -0.000170 21 H -0.000028 -0.002680 0.000239 0.000000 0.000015 22 H 0.006271 0.000130 -0.000023 0.000000 -0.000004 23 C 0.356933 -0.033966 0.000068 0.000068 -0.033966 24 H -0.032976 -0.004655 0.000001 0.000001 -0.004655 25 H 0.595665 0.000133 -0.000002 -0.000002 0.000133 26 H 0.000133 0.597422 0.002466 0.000003 -0.000127 27 H -0.000002 0.002466 0.588395 0.000023 0.000003 28 H -0.000002 0.000003 0.000023 0.588395 0.002466 29 H 0.000133 -0.000127 0.000003 0.002466 0.597422 Mulliken charges: 1 1 C -0.213343 2 C 0.185899 3 C -0.252329 4 C 0.279293 5 C 0.279293 6 N -0.468993 7 C 0.028730 8 C 0.028730 9 N -0.468993 10 H 0.143339 11 H 0.143339 12 C -0.252329 13 C 0.185899 14 C -0.213343 15 C -0.107298 16 N -0.565333 17 C -0.107298 18 H 0.114151 19 H 0.145747 20 H 0.301430 21 H 0.145747 22 H 0.114151 23 C -0.278059 24 H 0.148823 25 H 0.133545 26 H 0.135958 27 H 0.138643 28 H 0.138643 29 H 0.135958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077386 2 C 0.185899 3 C -0.113685 4 C 0.279293 5 C 0.279293 6 N -0.468993 7 C 0.172069 8 C 0.172069 9 N -0.468993 12 C -0.113685 13 C 0.185899 14 C -0.077386 15 C 0.152600 16 N -0.263903 17 C 0.152600 23 C 0.004309 APT charges: 1 1 C 0.114947 2 C 0.029380 3 C -0.028720 4 C 0.071500 5 C 0.071500 6 N -0.216878 7 C 0.095949 8 C 0.095949 9 N -0.216878 10 H -0.010416 11 H -0.010416 12 C -0.028720 13 C 0.029380 14 C 0.114947 15 C 0.355568 16 N -0.495299 17 C 0.355568 18 H -0.131916 19 H -0.048173 20 H 0.103494 21 H -0.048173 22 H -0.131916 23 C 0.057409 24 H -0.031092 25 H -0.049213 26 H -0.056414 27 H 0.032524 28 H 0.032524 29 H -0.056414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058532 2 C 0.029380 3 C 0.003804 4 C 0.071500 5 C 0.071500 6 N -0.216878 7 C 0.085533 8 C 0.085533 9 N -0.216878 12 C 0.003804 13 C 0.029380 14 C 0.058532 15 C 0.175479 16 N -0.391805 17 C 0.175479 23 C -0.022896 Electronic spatial extent (au): = 3508.7388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0422 Y= -2.6836 Z= 0.0000 Tot= 2.6839 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.6972 YY= -79.8900 ZZ= -93.7501 XY= 0.9694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2515 YY= 8.5558 ZZ= -5.3043 XY= 0.9694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.2478 YYY= 28.0559 ZZZ= 0.0000 XYY= -18.7665 XXY= -13.6113 XXZ= 0.0000 XZZ= -1.0698 YZZ= -24.3271 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.5300 YYYY= -3193.7010 ZZZZ= -788.6724 XXXY= 38.0307 XXXZ= 0.0000 YYYX= 15.0555 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -635.3648 XXZZ= -195.5121 YYZZ= -768.5659 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.9790 N-N= 1.059773633124D+03 E-N=-3.667739488052D+03 KE= 6.611425371370D+02 Symmetry A' KE= 3.783916659334D+02 Symmetry A" KE= 2.827508712037D+02 Exact polarizability: 86.340 -11.657 233.876 0.000 0.000 140.383 Approx polarizability: 131.727 -27.030 351.407 0.000 0.000 254.418 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -25.7438 -4.5439 -0.9845 0.0004 0.0004 0.0006 Low frequencies --- 73.3499 94.3000 181.2331 Diagonal vibrational polarizability: 15.6185961 7.1676218 3.2684572 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 -- 73.3479 94.2108 181.2330 Red. masses -- 4.6032 5.1995 5.2043 Frc consts -- 0.0146 0.0272 0.1007 IR Inten -- 1.1472 0.0007 0.1738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.09 0.00 -0.05 -0.10 0.01 0.00 2 6 -0.15 0.02 0.00 0.00 -0.01 -0.04 -0.06 0.02 0.00 3 6 -0.15 0.02 0.00 -0.09 -0.03 -0.03 0.16 0.06 0.00 4 6 -0.08 0.03 0.00 -0.10 -0.02 -0.02 0.20 0.07 0.00 5 6 -0.08 0.03 0.00 0.10 0.02 -0.02 0.20 0.07 0.00 6 7 0.04 0.05 0.00 0.26 0.05 0.00 0.08 0.06 0.00 7 6 0.19 0.06 0.00 0.15 0.03 0.01 -0.17 0.03 0.00 8 6 0.19 0.06 0.00 -0.15 -0.03 0.01 -0.17 0.03 0.00 9 7 0.04 0.05 0.00 -0.26 -0.05 0.00 0.08 0.06 0.00 10 1 0.30 0.08 0.00 -0.30 -0.06 0.03 -0.36 0.00 0.00 11 1 0.30 0.08 0.00 0.30 0.06 0.03 -0.36 0.00 0.00 12 6 -0.15 0.02 0.00 0.09 0.03 -0.03 0.16 0.06 0.00 13 6 -0.15 0.02 0.00 0.00 0.01 -0.04 -0.06 0.02 0.00 14 6 -0.02 0.03 0.00 -0.09 0.00 -0.05 -0.10 0.01 0.00 15 6 0.07 -0.13 0.00 -0.12 0.03 0.09 -0.03 -0.10 -0.02 16 7 0.04 -0.24 0.00 0.00 0.00 0.17 -0.06 -0.27 0.00 17 6 0.07 -0.13 0.00 0.12 -0.03 0.09 -0.03 -0.10 0.02 18 1 0.21 -0.10 0.01 0.16 -0.03 0.04 0.08 -0.06 0.10 19 1 0.02 -0.21 0.00 0.21 -0.05 0.16 -0.09 -0.12 -0.01 20 1 0.11 -0.35 0.00 0.00 0.00 0.24 0.04 -0.43 0.00 21 1 0.02 -0.21 0.00 -0.21 0.05 0.16 -0.09 -0.12 0.01 22 1 0.21 -0.10 -0.01 -0.16 0.03 0.04 0.08 -0.06 -0.10 23 6 0.05 0.13 0.00 0.00 0.00 -0.12 -0.08 0.03 0.00 24 1 0.00 0.25 0.00 0.00 0.00 -0.21 -0.09 0.06 0.00 25 1 0.18 0.13 0.00 0.00 0.00 -0.12 -0.04 0.03 0.00 26 1 -0.01 0.09 0.00 -0.19 -0.03 -0.10 -0.09 0.02 0.00 27 1 -0.12 0.02 0.00 0.15 0.05 -0.03 0.20 0.07 0.00 28 1 -0.12 0.02 0.00 -0.15 -0.05 -0.03 0.20 0.07 0.00 29 1 -0.01 0.09 0.00 0.19 0.03 -0.10 -0.09 0.02 0.00 4 5 6 A" A" A' Frequencies -- 211.6107 233.7845 269.9647 Red. masses -- 2.9151 4.6123 2.4288 Frc consts -- 0.0769 0.1485 0.1043 IR Inten -- 0.5573 0.0968 4.6920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.02 0.04 -0.03 0.01 -0.02 -0.01 0.00 2 6 0.04 0.02 -0.09 0.11 0.02 0.10 -0.09 -0.02 0.00 3 6 0.07 -0.01 -0.06 0.25 0.06 0.09 0.00 -0.01 0.00 4 6 0.01 -0.01 -0.03 0.05 0.03 0.06 0.05 -0.01 0.00 5 6 -0.01 0.01 -0.03 -0.05 -0.03 0.06 0.05 -0.01 0.00 6 7 0.03 0.06 0.03 0.12 -0.06 -0.01 0.05 -0.01 0.00 7 6 0.04 0.03 0.09 0.14 -0.02 -0.08 -0.04 -0.03 0.00 8 6 -0.04 -0.03 0.09 -0.14 0.02 -0.08 -0.04 -0.03 0.00 9 7 -0.03 -0.06 0.03 -0.12 0.06 -0.01 0.05 -0.01 0.00 10 1 -0.09 -0.06 0.12 -0.33 0.02 -0.13 -0.09 -0.03 0.00 11 1 0.09 0.06 0.12 0.33 -0.02 -0.13 -0.09 -0.03 0.00 12 6 -0.07 0.01 -0.06 -0.25 -0.06 0.09 0.00 -0.01 0.00 13 6 -0.04 -0.02 -0.09 -0.11 -0.02 0.10 -0.09 -0.02 0.00 14 6 0.01 -0.07 -0.02 -0.04 0.03 0.01 -0.02 -0.01 0.00 15 6 0.07 -0.19 0.05 0.01 -0.01 -0.08 0.01 -0.08 0.08 16 7 0.00 0.00 -0.03 0.00 0.00 -0.10 -0.04 0.19 0.00 17 6 -0.07 0.19 0.05 -0.01 0.01 -0.08 0.01 -0.08 -0.08 18 1 -0.19 0.21 0.28 -0.03 0.00 -0.09 0.04 -0.13 -0.37 19 1 -0.07 0.43 -0.05 -0.03 0.00 -0.10 0.04 -0.30 0.04 20 1 0.00 0.00 0.00 0.00 0.00 -0.08 -0.11 0.31 0.00 21 1 0.07 -0.43 -0.05 0.03 0.00 -0.10 0.04 -0.30 -0.04 22 1 0.19 -0.21 0.28 0.03 0.00 -0.09 0.04 -0.13 0.37 23 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.09 0.13 0.00 24 1 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.35 0.00 25 1 0.00 0.00 0.07 0.00 0.00 -0.06 0.31 0.14 0.00 26 1 0.03 -0.11 0.00 -0.01 0.16 0.01 -0.05 0.01 -0.01 27 1 -0.11 0.04 -0.06 -0.38 -0.09 0.09 0.03 -0.01 0.00 28 1 0.11 -0.04 -0.06 0.38 0.09 0.09 0.03 -0.01 0.00 29 1 -0.03 0.11 0.00 0.01 -0.16 0.01 -0.05 0.01 0.01 7 8 9 A" A' A' Frequencies -- 324.0119 354.7255 389.0953 Red. masses -- 3.5200 3.4411 4.1049 Frc consts -- 0.2177 0.2551 0.3662 IR Inten -- 0.4402 0.0145 11.8090 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.08 0.01 -0.09 0.00 0.04 -0.03 0.02 2 6 0.01 0.00 0.03 0.08 -0.02 0.00 -0.04 -0.03 0.00 3 6 -0.11 -0.03 0.10 0.05 0.04 -0.03 -0.20 -0.02 -0.02 4 6 -0.06 0.02 0.13 -0.05 0.08 0.00 0.05 0.04 0.00 5 6 0.06 -0.02 0.13 -0.05 0.08 0.00 0.05 0.04 0.00 6 7 0.00 -0.11 0.03 -0.09 0.10 0.01 0.19 0.07 0.01 7 6 -0.05 -0.06 -0.09 0.03 0.13 0.00 -0.12 0.04 0.00 8 6 0.05 0.06 -0.09 0.03 0.13 0.00 -0.12 0.04 0.00 9 7 0.00 0.11 0.03 -0.09 0.10 -0.01 0.19 0.07 -0.01 10 1 0.14 0.12 -0.17 0.09 0.14 0.02 -0.23 0.02 0.01 11 1 -0.14 -0.12 -0.17 0.09 0.14 -0.02 -0.23 0.02 -0.01 12 6 0.11 0.03 0.10 0.05 0.04 0.03 -0.20 -0.02 0.02 13 6 -0.01 0.00 0.03 0.08 -0.02 0.00 -0.04 -0.03 0.00 14 6 -0.06 0.02 -0.08 0.01 -0.09 0.00 0.04 -0.03 -0.02 15 6 0.01 -0.13 0.00 0.00 -0.14 0.06 0.05 -0.01 -0.03 16 7 0.00 0.00 -0.04 -0.02 0.04 0.00 0.14 0.06 0.00 17 6 -0.01 0.13 0.00 0.00 -0.14 -0.06 0.05 -0.01 0.03 18 1 -0.16 0.13 0.18 0.07 -0.17 -0.29 0.00 -0.02 0.04 19 1 0.04 0.36 -0.06 0.01 -0.34 0.03 0.02 0.01 0.00 20 1 0.00 0.00 0.02 -0.08 0.14 0.00 0.01 0.28 0.00 21 1 -0.04 -0.36 -0.06 0.01 -0.34 -0.03 0.02 0.01 0.00 22 1 0.16 -0.13 0.18 0.07 -0.17 0.29 0.00 -0.02 -0.04 23 6 0.00 0.00 -0.16 -0.04 -0.17 0.00 -0.06 -0.15 0.00 24 1 0.00 0.00 -0.19 0.02 -0.33 0.00 0.03 -0.39 0.00 25 1 0.00 0.00 -0.19 -0.20 -0.18 0.00 -0.31 -0.16 0.00 26 1 -0.11 0.10 -0.12 0.00 -0.14 0.00 0.09 -0.01 0.01 27 1 0.15 0.10 0.10 0.05 0.04 0.03 -0.35 -0.04 0.02 28 1 -0.15 -0.10 0.10 0.05 0.04 -0.03 -0.35 -0.04 -0.02 29 1 0.11 -0.10 -0.12 0.00 -0.14 0.00 0.09 -0.01 -0.01 10 11 12 A" A' A" Frequencies -- 422.7137 448.6376 472.9179 Red. masses -- 3.7192 3.3215 4.8703 Frc consts -- 0.3916 0.3939 0.6418 IR Inten -- 2.1485 1.0876 1.7218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.16 -0.01 0.02 -0.05 -0.05 0.15 0.12 0.08 2 6 -0.03 0.06 -0.16 0.18 0.01 0.00 0.10 0.07 0.12 3 6 0.02 -0.01 -0.03 -0.10 -0.02 -0.01 -0.07 0.10 0.02 4 6 0.00 0.06 0.13 0.01 0.01 0.00 -0.09 0.00 -0.09 5 6 0.00 -0.06 0.13 0.01 0.01 0.00 0.09 0.00 -0.09 6 7 0.01 -0.11 0.08 0.05 0.03 0.01 0.02 0.05 -0.01 7 6 0.02 -0.06 -0.02 -0.03 0.03 0.00 -0.08 0.01 0.07 8 6 -0.02 0.06 -0.02 -0.03 0.03 0.00 0.08 -0.01 0.07 9 7 -0.01 0.11 0.08 0.05 0.03 -0.01 -0.02 -0.05 -0.01 10 1 -0.05 0.11 -0.11 -0.06 0.02 0.01 0.22 -0.01 0.11 11 1 0.05 -0.11 -0.11 -0.06 0.02 -0.01 -0.22 0.01 0.11 12 6 -0.02 0.01 -0.03 -0.10 -0.02 0.01 0.07 -0.10 0.02 13 6 0.03 -0.06 -0.16 0.18 0.01 0.00 -0.10 -0.07 0.12 14 6 0.02 -0.16 -0.01 0.02 -0.05 0.05 -0.15 -0.12 0.08 15 6 -0.08 0.00 -0.05 -0.06 0.02 0.07 -0.14 -0.10 -0.14 16 7 0.00 0.00 0.00 -0.22 -0.07 0.00 0.00 0.00 -0.11 17 6 0.08 0.00 -0.05 -0.06 0.02 -0.07 0.14 0.10 -0.14 18 1 0.27 0.01 -0.17 -0.06 0.02 -0.06 0.22 0.11 -0.19 19 1 0.03 -0.20 0.00 0.04 0.04 0.00 0.08 0.00 -0.15 20 1 0.00 0.00 0.06 0.03 -0.50 0.00 0.00 0.00 0.11 21 1 -0.03 0.20 0.00 0.04 0.04 0.00 -0.08 0.00 -0.15 22 1 -0.27 -0.01 -0.17 -0.06 0.02 0.06 -0.22 -0.11 -0.19 23 6 0.00 0.00 0.12 0.14 0.03 0.00 0.00 0.00 0.06 24 1 0.00 0.00 0.03 0.06 0.26 0.00 0.00 0.00 -0.20 25 1 0.00 0.00 0.31 0.37 0.04 0.00 0.00 0.00 0.24 26 1 0.07 -0.32 0.03 -0.08 -0.13 0.00 -0.06 -0.02 0.11 27 1 -0.05 0.22 -0.02 -0.36 -0.05 0.01 0.08 -0.25 0.01 28 1 0.05 -0.22 -0.02 -0.36 -0.05 -0.01 -0.08 0.25 0.01 29 1 -0.07 0.32 0.03 -0.08 -0.13 0.00 0.06 0.02 0.11 13 14 15 A' A' A' Frequencies -- 494.2787 506.0967 574.7657 Red. masses -- 2.3544 4.5678 2.5521 Frc consts -- 0.3389 0.6893 0.4967 IR Inten -- 0.7474 0.5382 57.3721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 -0.01 -0.04 0.02 -0.07 0.00 0.05 2 6 0.07 0.09 0.00 -0.01 -0.03 0.00 0.15 0.03 0.01 3 6 -0.05 0.03 0.04 -0.09 -0.03 -0.01 0.00 0.02 0.00 4 6 0.05 -0.01 0.01 0.28 0.04 0.00 -0.06 0.00 0.00 5 6 0.05 -0.01 -0.01 0.28 0.04 0.00 -0.06 0.00 0.00 6 7 -0.02 -0.06 -0.03 -0.21 -0.01 0.01 0.04 0.00 -0.02 7 6 0.02 -0.09 0.00 0.08 0.04 0.00 -0.01 -0.03 0.00 8 6 0.02 -0.09 0.00 0.08 0.04 0.00 -0.01 -0.03 0.00 9 7 -0.02 -0.06 0.03 -0.21 -0.01 -0.01 0.04 0.00 0.02 10 1 -0.01 -0.07 -0.03 -0.08 0.01 0.01 0.04 -0.01 -0.02 11 1 -0.01 -0.07 0.03 -0.08 0.01 -0.01 0.04 -0.01 0.02 12 6 -0.05 0.03 -0.04 -0.09 -0.03 0.01 0.00 0.02 0.00 13 6 0.07 0.09 0.00 -0.01 -0.03 0.00 0.15 0.03 -0.01 14 6 -0.02 0.11 0.01 -0.01 -0.04 -0.02 -0.07 0.00 -0.05 15 6 0.05 -0.02 0.05 -0.02 -0.01 -0.04 -0.06 -0.07 -0.04 16 7 -0.04 0.01 0.00 0.08 0.00 0.00 0.13 -0.06 0.00 17 6 0.05 -0.02 -0.05 -0.02 -0.01 0.04 -0.06 -0.07 0.04 18 1 0.25 -0.01 -0.25 -0.10 -0.01 0.14 -0.01 -0.05 0.10 19 1 0.00 -0.29 0.04 -0.04 0.10 -0.02 -0.16 -0.08 -0.03 20 1 0.09 -0.22 0.00 -0.08 0.30 0.00 -0.28 0.67 0.00 21 1 0.00 -0.29 -0.04 -0.04 0.10 0.02 -0.16 -0.08 0.03 22 1 0.25 -0.01 0.25 -0.10 -0.01 -0.14 -0.01 -0.05 -0.10 23 6 -0.13 -0.01 0.00 0.02 0.03 0.00 -0.08 0.11 0.00 24 1 -0.02 -0.30 0.00 -0.03 0.18 0.00 -0.16 0.34 0.00 25 1 -0.42 -0.02 0.00 0.18 0.04 0.00 0.17 0.12 0.00 26 1 -0.02 0.09 0.01 0.02 -0.03 -0.01 -0.01 -0.06 -0.02 27 1 -0.22 0.02 -0.04 -0.46 -0.08 0.01 -0.15 0.01 0.00 28 1 -0.22 0.02 0.04 -0.46 -0.08 -0.01 -0.15 0.01 0.00 29 1 -0.02 0.09 -0.01 0.02 -0.03 0.01 -0.01 -0.06 0.02 16 17 18 A" A' A" Frequencies -- 586.4823 611.1985 625.5508 Red. masses -- 3.5279 8.7255 5.9364 Frc consts -- 0.7150 1.9205 1.3687 IR Inten -- 0.1844 1.4786 0.2351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 -0.03 0.06 0.01 -0.06 -0.03 -0.05 2 6 0.07 -0.02 -0.05 0.04 0.02 0.04 -0.03 0.09 0.03 3 6 0.11 -0.04 -0.01 0.01 -0.11 0.20 0.00 0.23 -0.11 4 6 -0.15 -0.04 0.03 0.01 -0.19 -0.03 -0.05 0.17 -0.10 5 6 0.15 0.04 0.03 0.01 -0.19 0.03 0.05 -0.17 -0.10 6 7 0.14 0.02 0.00 0.01 -0.02 0.41 0.05 -0.13 0.09 7 6 -0.19 -0.01 -0.03 -0.03 0.21 0.05 -0.02 -0.16 0.15 8 6 0.19 0.01 -0.03 -0.03 0.21 -0.05 0.02 0.16 0.15 9 7 -0.14 -0.02 0.00 0.01 -0.02 -0.41 -0.05 0.13 0.09 10 1 0.55 0.06 -0.03 0.01 0.03 0.27 0.09 0.23 0.05 11 1 -0.55 -0.06 -0.03 0.01 0.03 -0.27 -0.09 -0.23 0.05 12 6 -0.11 0.04 -0.01 0.01 -0.11 -0.20 0.00 -0.23 -0.11 13 6 -0.07 0.02 -0.05 0.04 0.02 -0.04 0.03 -0.09 0.03 14 6 0.02 0.03 0.01 -0.03 0.06 -0.01 0.06 0.03 -0.05 15 6 0.04 0.04 0.02 0.02 0.01 0.00 0.07 0.05 0.05 16 7 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.03 17 6 -0.04 -0.04 0.02 0.02 0.01 0.00 -0.07 -0.05 0.05 18 1 -0.03 -0.04 0.00 0.11 0.02 -0.06 -0.08 -0.06 0.05 19 1 -0.05 -0.07 0.03 -0.03 -0.10 0.01 -0.05 -0.04 0.06 20 1 0.00 0.00 -0.05 0.04 -0.03 0.00 0.00 0.00 -0.10 21 1 0.05 0.07 0.03 -0.03 -0.10 -0.01 0.05 0.04 0.06 22 1 0.03 0.04 0.00 0.11 0.02 0.06 0.08 0.06 0.05 23 6 0.00 0.00 0.04 -0.09 0.07 0.00 0.00 0.00 -0.13 24 1 0.00 0.00 0.10 -0.08 0.04 0.00 0.00 0.00 -0.04 25 1 0.00 0.00 -0.03 -0.11 0.07 0.00 0.00 0.00 -0.19 26 1 0.04 0.00 0.02 0.00 0.04 0.01 -0.03 0.13 -0.11 27 1 -0.23 0.09 -0.01 -0.04 -0.16 -0.20 -0.01 -0.37 -0.12 28 1 0.23 -0.09 -0.01 -0.04 -0.16 0.20 0.01 0.37 -0.12 29 1 -0.04 0.00 0.02 0.00 0.04 -0.01 0.03 -0.13 -0.11 19 20 21 A' A" A' Frequencies -- 692.0010 730.3270 758.0643 Red. masses -- 2.4132 6.2857 4.4012 Frc consts -- 0.6808 1.9753 1.4902 IR Inten -- 32.8544 0.0996 22.2556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.11 0.12 -0.13 0.14 0.00 -0.10 0.04 2 6 0.04 -0.08 -0.01 0.32 -0.04 -0.09 -0.01 0.05 0.08 3 6 0.01 -0.04 -0.11 -0.09 -0.08 -0.15 0.00 0.00 0.29 4 6 -0.01 0.01 -0.02 -0.03 0.03 0.01 0.00 0.00 0.11 5 6 -0.01 0.01 0.02 0.03 -0.03 0.01 0.00 0.00 -0.11 6 7 0.00 0.01 0.00 -0.07 -0.08 0.05 -0.01 0.05 -0.12 7 6 0.00 0.02 -0.01 0.08 -0.06 0.01 0.00 0.01 0.00 8 6 0.00 0.02 0.01 -0.08 0.06 0.01 0.00 0.01 0.00 9 7 0.00 0.01 0.00 0.07 0.08 0.05 -0.01 0.05 0.12 10 1 0.01 0.02 0.01 -0.17 0.09 -0.06 0.00 0.06 -0.09 11 1 0.01 0.02 -0.01 0.17 -0.09 -0.06 0.00 0.06 0.09 12 6 0.01 -0.04 0.11 0.09 0.08 -0.15 0.00 0.00 -0.29 13 6 0.04 -0.08 0.01 -0.32 0.04 -0.09 -0.01 0.05 -0.08 14 6 -0.03 -0.01 -0.11 -0.12 0.13 0.14 0.00 -0.10 -0.04 15 6 0.04 0.02 -0.08 0.06 0.05 0.01 0.01 -0.04 -0.08 16 7 0.00 0.11 0.00 0.00 0.00 -0.04 0.01 0.09 0.00 17 6 0.04 0.02 0.08 -0.06 -0.05 0.01 0.01 -0.04 0.08 18 1 0.05 0.00 -0.07 -0.16 -0.08 -0.01 -0.14 -0.07 0.05 19 1 -0.05 -0.13 0.09 -0.10 -0.04 -0.03 0.00 0.01 0.06 20 1 0.43 -0.65 0.00 0.00 0.00 -0.10 0.30 -0.42 0.00 21 1 -0.05 -0.13 -0.09 0.10 0.04 -0.03 0.00 0.01 -0.06 22 1 0.05 0.00 0.07 0.16 0.08 -0.01 -0.14 -0.07 -0.05 23 6 -0.14 0.08 0.00 0.00 0.00 0.10 -0.04 -0.02 0.00 24 1 -0.21 0.27 0.00 0.00 0.00 0.04 -0.12 0.19 0.00 25 1 0.08 0.09 0.00 0.00 0.00 -0.15 0.20 -0.02 0.00 26 1 0.11 -0.01 -0.04 -0.07 0.15 0.17 0.13 -0.15 0.03 27 1 -0.04 -0.07 0.11 0.20 0.20 -0.15 -0.01 -0.04 -0.30 28 1 -0.04 -0.07 -0.11 -0.20 -0.20 -0.15 -0.01 -0.04 0.30 29 1 0.11 -0.01 0.04 0.07 -0.15 0.17 0.13 -0.15 -0.03 22 23 24 A" A' A" Frequencies -- 796.7428 807.7460 817.6796 Red. masses -- 4.6435 3.9248 4.1827 Frc consts -- 1.7367 1.5087 1.6477 IR Inten -- 0.3146 3.7078 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.13 0.12 0.06 -0.04 0.09 -0.01 0.00 0.00 2 6 -0.22 -0.12 -0.01 -0.02 0.09 0.04 0.07 0.01 0.00 3 6 0.04 -0.05 -0.10 -0.03 0.18 -0.02 -0.01 0.00 0.00 4 6 0.05 0.03 -0.02 0.00 0.02 -0.08 0.31 0.04 0.00 5 6 -0.05 -0.03 -0.02 0.00 0.02 0.08 -0.31 -0.04 0.00 6 7 0.06 -0.04 0.03 0.01 -0.08 0.11 0.14 0.02 0.00 7 6 -0.03 -0.07 0.02 0.01 -0.08 0.02 -0.13 -0.02 0.00 8 6 0.03 0.07 0.02 0.01 -0.08 -0.02 0.13 0.02 0.00 9 7 -0.06 0.04 0.03 0.01 -0.08 -0.11 -0.14 -0.02 0.00 10 1 0.05 0.10 -0.04 0.00 -0.11 0.03 0.14 0.02 0.00 11 1 -0.05 -0.10 -0.04 0.00 -0.11 -0.03 -0.14 -0.02 0.00 12 6 -0.04 0.05 -0.10 -0.03 0.18 0.02 0.01 0.00 0.00 13 6 0.22 0.12 -0.01 -0.02 0.09 -0.04 -0.07 -0.01 0.00 14 6 -0.13 0.13 0.12 0.06 -0.04 -0.09 0.01 0.00 0.00 15 6 -0.11 -0.01 -0.06 -0.05 -0.09 -0.13 0.00 0.00 0.00 16 7 0.00 0.00 -0.07 -0.06 0.07 0.00 0.00 0.00 0.01 17 6 0.11 0.01 -0.06 -0.05 -0.09 0.13 0.00 0.00 0.00 18 1 -0.23 -0.02 0.12 -0.20 -0.11 0.09 0.03 0.01 -0.02 19 1 0.17 0.33 -0.16 -0.08 -0.05 0.10 -0.01 -0.03 0.01 20 1 0.00 0.00 0.13 0.07 -0.18 0.00 0.00 0.00 0.00 21 1 -0.17 -0.33 -0.16 -0.08 -0.05 -0.10 0.01 0.03 0.01 22 1 0.23 0.02 0.12 -0.20 -0.11 -0.09 -0.03 -0.01 -0.02 23 6 0.00 0.00 0.10 0.10 -0.06 0.00 0.00 0.00 -0.01 24 1 0.00 0.00 -0.06 0.11 -0.07 0.00 0.00 0.00 0.01 25 1 0.00 0.00 -0.02 0.12 -0.07 0.00 0.00 0.00 0.00 26 1 -0.05 0.00 0.17 0.15 0.00 -0.05 0.00 0.02 -0.01 27 1 -0.20 0.03 -0.10 -0.03 0.47 0.03 0.58 0.08 0.00 28 1 0.20 -0.03 -0.10 -0.03 0.47 -0.03 -0.58 -0.08 0.00 29 1 0.05 0.00 0.17 0.15 0.00 0.05 0.00 -0.02 -0.01 25 26 27 A' A" A' Frequencies -- 836.8769 866.9417 868.1851 Red. masses -- 2.9224 2.5962 1.2428 Frc consts -- 1.2059 1.1497 0.5519 IR Inten -- 3.0090 0.0224 1.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.13 0.12 0.09 0.10 -0.01 0.01 0.00 2 6 0.01 -0.04 -0.01 -0.06 0.03 -0.02 -0.02 0.00 -0.01 3 6 -0.01 -0.08 0.02 -0.01 0.01 0.00 0.05 0.00 0.00 4 6 0.01 -0.02 0.04 0.02 0.00 0.02 0.01 0.00 0.00 5 6 0.01 -0.02 -0.04 -0.02 0.00 0.02 0.01 0.00 0.00 6 7 -0.01 0.03 -0.05 0.01 0.02 0.01 0.00 0.00 0.00 7 6 0.00 0.04 -0.01 -0.01 0.04 -0.02 -0.07 -0.01 0.00 8 6 0.00 0.04 0.01 0.01 -0.04 -0.02 -0.07 -0.01 0.00 9 7 -0.01 0.03 0.05 -0.01 -0.02 0.01 0.00 0.00 0.00 10 1 -0.08 0.04 -0.01 0.00 -0.05 0.00 0.58 0.08 0.00 11 1 -0.08 0.04 0.01 0.00 0.05 0.00 0.58 0.08 0.00 12 6 -0.01 -0.08 -0.02 0.01 -0.01 0.00 0.05 0.00 0.00 13 6 0.01 -0.04 0.01 0.06 -0.03 -0.02 -0.02 0.00 0.01 14 6 0.08 0.12 -0.13 -0.12 -0.09 0.10 -0.01 0.01 0.00 15 6 -0.08 -0.04 -0.10 0.10 0.06 0.06 0.00 -0.01 -0.01 16 7 -0.12 -0.02 0.00 0.00 0.00 -0.09 0.00 0.01 0.00 17 6 -0.08 -0.04 0.10 -0.10 -0.06 0.06 0.00 -0.01 0.01 18 1 0.04 -0.03 0.01 -0.13 -0.07 -0.02 -0.02 -0.01 0.02 19 1 -0.15 -0.18 0.11 -0.26 -0.14 -0.02 -0.01 0.00 0.00 20 1 -0.24 0.19 0.00 0.00 0.00 -0.26 0.02 -0.03 0.00 21 1 -0.15 -0.18 -0.11 0.26 0.14 -0.02 -0.01 0.00 0.00 22 1 0.04 -0.03 -0.01 0.13 0.07 -0.02 -0.02 -0.01 -0.02 23 6 0.12 0.02 0.00 0.00 0.00 -0.13 0.04 -0.02 0.00 24 1 0.25 -0.31 0.00 0.00 0.00 -0.54 0.05 -0.05 0.00 25 1 -0.20 0.01 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 26 1 0.07 0.31 -0.15 -0.22 -0.26 0.06 -0.04 0.09 -0.02 27 1 0.13 -0.22 -0.02 -0.12 0.01 0.01 -0.35 -0.08 0.00 28 1 0.13 -0.22 0.02 0.12 -0.01 0.01 -0.35 -0.08 0.00 29 1 0.07 0.31 0.15 0.22 0.26 0.06 -0.04 0.09 0.02 28 29 30 A' A' A" Frequencies -- 900.7841 911.8228 918.9754 Red. masses -- 1.9789 1.7457 1.5035 Frc consts -- 0.9461 0.8551 0.7481 IR Inten -- 11.2338 14.6507 0.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.06 0.01 0.00 -0.09 -0.01 0.00 -0.02 2 6 -0.01 0.01 -0.01 -0.02 0.01 -0.03 0.03 0.01 0.00 3 6 0.05 0.01 0.01 0.09 0.00 -0.02 -0.12 -0.02 0.00 4 6 -0.04 -0.01 0.00 -0.05 -0.01 0.00 0.07 0.01 0.00 5 6 -0.04 -0.01 0.00 -0.05 -0.01 0.00 -0.07 -0.01 0.00 6 7 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 7 6 0.04 0.00 0.00 0.04 0.01 0.00 -0.03 0.00 0.00 8 6 0.04 0.00 0.00 0.04 0.01 0.00 0.03 0.00 0.00 9 7 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 10 1 -0.32 -0.04 0.00 -0.35 -0.04 0.01 -0.06 -0.01 0.00 11 1 -0.32 -0.04 0.00 -0.35 -0.04 -0.01 0.06 0.01 0.00 12 6 0.05 0.01 -0.01 0.09 0.00 0.02 0.12 0.02 0.00 13 6 -0.01 0.01 0.01 -0.02 0.01 0.03 -0.03 -0.01 0.00 14 6 -0.09 0.02 -0.06 0.01 0.00 0.09 0.01 0.00 -0.02 15 6 -0.02 0.03 0.04 0.03 -0.05 -0.07 0.01 -0.01 0.00 16 7 0.11 0.01 0.00 -0.06 0.03 0.00 0.00 0.00 0.01 17 6 -0.02 0.03 -0.04 0.03 -0.05 0.07 -0.01 0.01 0.00 18 1 0.02 0.03 -0.06 -0.04 -0.04 0.11 0.03 0.01 -0.02 19 1 -0.17 -0.07 -0.10 0.13 0.06 0.10 0.01 -0.02 0.02 20 1 0.24 -0.21 0.00 -0.09 0.07 0.00 0.00 0.00 0.00 21 1 -0.17 -0.07 0.10 0.13 0.06 -0.10 -0.01 0.02 0.02 22 1 0.02 0.03 0.06 -0.04 -0.04 -0.11 -0.03 -0.01 -0.02 23 6 0.13 -0.12 0.00 -0.03 0.03 0.00 0.00 0.00 0.02 24 1 0.09 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.08 25 1 0.22 -0.12 0.00 -0.08 0.03 0.00 0.00 0.00 0.02 26 1 -0.31 0.17 -0.19 0.13 0.09 0.14 0.02 0.05 -0.02 27 1 -0.25 -0.05 -0.01 -0.47 -0.13 0.01 -0.67 -0.10 0.00 28 1 -0.25 -0.05 0.01 -0.47 -0.13 -0.01 0.67 0.10 0.00 29 1 -0.31 0.17 0.19 0.13 0.09 -0.14 -0.02 -0.05 -0.02 31 32 33 A' A" A" Frequencies -- 945.3810 951.6366 967.5684 Red. masses -- 2.3938 6.0893 2.0532 Frc consts -- 1.2605 3.2491 1.1325 IR Inten -- 8.6081 18.8901 0.5056 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.12 -0.01 -0.05 0.00 0.07 0.00 -0.09 2 6 -0.04 -0.04 0.08 -0.01 0.06 0.00 0.02 0.05 -0.03 3 6 0.06 0.02 0.02 -0.02 0.14 -0.12 -0.01 0.03 0.05 4 6 -0.02 0.01 -0.01 -0.01 0.04 0.05 0.00 0.00 0.00 5 6 -0.02 0.01 0.01 0.01 -0.04 0.05 0.00 0.00 0.00 6 7 0.00 0.00 0.00 -0.01 0.05 0.25 0.00 0.01 -0.03 7 6 0.01 0.00 0.01 -0.04 0.26 -0.20 0.00 0.00 0.01 8 6 0.01 0.00 -0.01 0.04 -0.26 -0.20 0.00 0.00 0.01 9 7 0.00 0.00 0.00 0.01 -0.05 0.25 0.00 -0.01 -0.03 10 1 -0.09 -0.01 -0.02 0.02 -0.26 -0.22 0.00 -0.02 0.05 11 1 -0.09 -0.01 0.02 -0.02 0.26 -0.22 0.00 0.02 0.05 12 6 0.06 0.02 -0.02 0.02 -0.14 -0.12 0.01 -0.03 0.05 13 6 -0.04 -0.04 -0.08 0.01 -0.06 0.00 -0.02 -0.05 -0.03 14 6 0.08 -0.03 -0.12 0.01 0.05 0.00 -0.07 0.00 -0.09 15 6 -0.02 0.02 0.12 -0.03 0.02 -0.02 0.00 0.13 0.00 16 7 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 17 6 -0.02 0.02 -0.12 0.03 -0.02 -0.02 0.00 -0.13 0.00 18 1 -0.15 0.00 -0.06 -0.08 -0.02 0.07 -0.29 -0.13 0.25 19 1 -0.01 0.11 -0.15 0.10 0.13 -0.04 0.13 0.28 -0.08 20 1 -0.01 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 -0.19 21 1 -0.01 0.11 0.15 -0.10 -0.13 -0.04 -0.13 -0.28 -0.08 22 1 -0.15 0.00 0.06 0.08 0.02 0.07 0.29 0.13 0.25 23 6 -0.03 0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.13 24 1 0.13 -0.28 0.00 0.00 0.00 0.11 0.00 0.00 0.05 25 1 -0.44 0.13 0.00 0.00 0.00 -0.03 0.00 0.00 0.49 26 1 0.04 -0.28 -0.12 0.03 0.17 0.00 -0.13 -0.07 -0.12 27 1 -0.33 0.08 -0.01 0.04 -0.27 -0.12 0.02 -0.03 0.06 28 1 -0.33 0.08 0.01 -0.04 0.27 -0.12 -0.02 0.03 0.06 29 1 0.04 -0.28 0.12 -0.03 -0.17 0.00 0.13 0.07 -0.12 34 35 36 A" A' A" Frequencies -- 978.4496 989.1882 1041.4771 Red. masses -- 1.4476 1.7408 1.6872 Frc consts -- 0.8165 1.0036 1.0782 IR Inten -- 0.0015 5.3380 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.05 0.06 0.01 -0.07 2 6 0.00 0.00 0.00 -0.04 -0.02 0.03 -0.03 -0.07 0.05 3 6 -0.01 0.00 0.00 0.02 0.02 0.02 0.01 -0.03 -0.04 4 6 0.04 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.02 5 6 -0.04 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 -0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 7 6 0.13 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 8 6 -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 10 1 0.68 0.09 0.00 -0.02 0.00 -0.01 0.00 0.04 -0.07 11 1 -0.68 -0.09 0.00 -0.02 0.00 0.01 0.00 -0.04 -0.07 12 6 0.01 0.00 0.00 0.02 0.02 -0.02 -0.01 0.03 -0.04 13 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.03 0.07 0.05 14 6 0.00 0.00 0.00 0.03 -0.01 -0.05 -0.06 -0.01 -0.07 15 6 0.00 0.00 0.00 0.03 0.10 -0.02 0.06 -0.05 0.04 16 7 0.00 0.00 0.00 -0.07 -0.08 0.00 0.00 0.00 -0.03 17 6 0.00 0.00 0.00 0.03 0.10 0.02 -0.06 0.05 0.04 18 1 0.00 0.00 0.00 0.33 0.13 -0.15 0.11 0.04 -0.21 19 1 0.00 0.00 0.00 0.02 -0.20 0.15 -0.10 -0.22 0.12 20 1 0.00 0.00 0.00 -0.28 0.29 0.00 0.00 0.00 -0.09 21 1 0.00 0.00 0.00 0.02 -0.20 -0.15 0.10 0.22 0.12 22 1 0.00 0.00 0.00 0.33 0.13 0.15 -0.11 -0.04 -0.21 23 6 0.00 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 0.06 24 1 0.00 0.00 0.00 -0.18 0.27 0.00 0.00 0.00 0.24 25 1 0.00 0.00 0.00 0.36 -0.09 0.00 0.00 0.00 0.50 26 1 0.00 0.00 0.00 0.09 -0.11 -0.02 -0.33 0.13 -0.22 27 1 -0.05 -0.01 0.00 -0.16 0.08 -0.01 0.04 -0.05 -0.04 28 1 0.05 0.01 0.00 -0.16 0.08 0.01 -0.04 0.05 -0.04 29 1 0.00 0.00 0.00 0.09 -0.11 0.02 0.33 -0.13 -0.22 37 38 39 A' A' A" Frequencies -- 1058.1252 1062.8773 1080.4561 Red. masses -- 1.7816 2.6021 2.1764 Frc consts -- 1.1752 1.7320 1.4969 IR Inten -- 0.4668 21.3138 10.1622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.04 0.01 0.00 0.00 0.04 -0.08 0.03 2 6 0.03 -0.03 0.04 0.00 0.00 -0.01 -0.04 0.11 -0.10 3 6 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.06 0.05 4 6 0.00 0.01 -0.01 -0.01 0.08 0.04 0.00 0.03 0.04 5 6 0.00 0.01 0.01 -0.01 0.08 -0.04 0.00 -0.03 0.04 6 7 0.00 0.00 0.00 -0.01 0.05 0.08 0.00 0.02 -0.06 7 6 0.00 0.00 0.01 0.01 -0.10 0.21 0.00 0.02 0.02 8 6 0.00 0.00 -0.01 0.01 -0.10 -0.21 0.00 -0.02 0.02 9 7 0.00 0.00 0.00 -0.01 0.05 -0.08 0.00 -0.02 -0.06 10 1 0.00 0.01 -0.04 -0.01 0.11 -0.59 0.01 -0.08 0.13 11 1 0.00 0.01 0.04 -0.01 0.11 0.59 -0.01 0.08 0.13 12 6 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.06 0.05 13 6 0.03 -0.03 -0.04 0.00 0.00 0.01 0.04 -0.11 -0.10 14 6 -0.10 -0.02 -0.04 0.01 0.00 0.00 -0.04 0.08 0.03 15 6 0.11 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.05 0.03 16 7 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 17 6 0.11 -0.01 0.04 0.00 0.00 0.00 0.02 0.05 0.03 18 1 0.13 0.03 0.16 0.00 0.00 -0.01 0.01 0.01 -0.18 19 1 0.35 0.15 0.15 -0.01 0.00 -0.01 -0.09 -0.15 0.04 20 1 -0.16 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.03 21 1 0.35 0.15 -0.15 -0.01 0.00 0.01 0.09 0.15 0.04 22 1 0.13 0.03 -0.16 0.00 0.00 0.01 -0.01 -0.01 -0.18 23 6 0.05 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 24 1 0.12 -0.17 0.00 -0.01 0.01 0.00 0.00 0.00 0.53 25 1 -0.19 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.39 26 1 -0.37 -0.08 -0.18 0.02 0.00 0.01 -0.29 0.19 -0.11 27 1 0.04 0.11 -0.01 0.04 -0.26 0.00 0.00 0.11 0.06 28 1 0.04 0.11 0.01 0.04 -0.26 0.00 0.00 -0.11 0.06 29 1 -0.37 -0.08 0.18 0.02 0.00 -0.01 0.29 -0.19 -0.11 40 41 42 A' A" A" Frequencies -- 1120.6670 1123.7476 1166.5922 Red. masses -- 1.9608 2.0233 1.3155 Frc consts -- 1.4509 1.5054 1.0548 IR Inten -- 5.2443 4.9991 1.1321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.09 0.06 -0.03 -0.01 -0.04 0.03 0.05 2 6 0.00 -0.03 0.03 -0.03 0.04 -0.03 -0.01 0.02 0.01 3 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 -0.04 4 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.02 0.03 5 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 -0.02 0.03 6 7 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.03 7 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 8 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 9 7 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.03 10 1 0.00 0.01 -0.03 0.01 -0.04 0.06 0.01 -0.05 0.07 11 1 0.00 0.01 0.03 -0.01 0.04 0.06 -0.01 0.05 0.07 12 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.04 13 6 0.00 -0.03 -0.03 0.03 -0.04 -0.03 0.01 -0.02 0.01 14 6 -0.04 -0.04 0.09 -0.06 0.03 -0.01 0.04 -0.03 0.05 15 6 -0.06 0.07 -0.09 0.11 -0.04 -0.08 -0.02 0.02 -0.01 16 7 0.07 -0.01 0.00 0.00 0.00 0.16 0.00 0.00 0.01 17 6 -0.06 0.07 0.09 -0.11 0.04 -0.08 0.02 -0.02 -0.01 18 1 0.23 0.07 -0.14 -0.19 -0.02 -0.29 0.08 0.02 0.20 19 1 -0.17 -0.28 0.17 0.15 -0.05 0.16 -0.11 0.05 -0.14 20 1 0.11 -0.07 0.00 0.00 0.00 0.20 0.00 0.00 0.05 21 1 -0.17 -0.28 -0.17 -0.15 0.05 0.16 0.11 -0.05 -0.14 22 1 0.23 0.07 0.14 0.19 0.02 -0.29 -0.08 -0.02 0.20 23 6 0.11 0.10 0.00 0.00 0.00 0.03 0.00 0.00 -0.06 24 1 0.25 -0.28 0.00 0.00 0.00 -0.46 0.00 0.00 -0.09 25 1 -0.31 0.08 0.00 0.00 0.00 0.29 0.00 0.00 0.40 26 1 0.01 -0.29 0.14 0.20 0.22 0.12 -0.13 0.46 -0.08 27 1 -0.02 0.11 0.00 0.01 0.09 0.01 -0.05 0.27 -0.04 28 1 -0.02 0.11 0.00 -0.01 -0.09 0.01 0.05 -0.27 -0.04 29 1 0.01 -0.29 -0.14 -0.20 -0.22 0.12 0.13 -0.46 -0.08 43 44 45 A' A" A" Frequencies -- 1171.7391 1203.9297 1239.0178 Red. masses -- 1.5446 1.4615 2.5509 Frc consts -- 1.2495 1.2481 2.3072 IR Inten -- 0.1363 6.6578 4.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.03 0.02 -0.01 0.00 -0.02 2 6 -0.02 0.09 -0.05 0.00 -0.01 0.00 0.02 -0.06 0.06 3 6 0.00 0.02 -0.02 0.00 -0.01 0.01 -0.01 0.03 -0.11 4 6 -0.01 0.06 0.04 0.00 -0.02 -0.02 -0.01 0.06 0.17 5 6 -0.01 0.06 -0.04 0.00 0.02 -0.02 0.01 -0.06 0.17 6 7 0.01 -0.05 0.02 0.00 0.00 0.02 0.00 -0.02 -0.11 7 6 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.04 0.01 8 6 0.00 0.01 0.02 0.00 0.01 0.00 0.01 -0.04 0.01 9 7 0.01 -0.05 -0.02 0.00 0.00 0.02 0.00 0.02 -0.11 10 1 0.02 -0.12 0.23 -0.01 0.05 -0.07 0.03 -0.27 0.40 11 1 0.02 -0.12 -0.23 0.01 -0.05 -0.07 -0.03 0.27 0.40 12 6 0.00 0.02 0.02 0.00 0.01 0.01 0.01 -0.03 -0.11 13 6 -0.02 0.09 0.05 0.00 0.01 0.00 -0.02 0.06 0.06 14 6 0.00 -0.04 -0.04 0.00 -0.03 0.02 0.01 0.00 -0.02 15 6 0.01 0.01 -0.01 0.03 0.02 -0.09 0.00 0.00 -0.01 16 7 0.00 -0.01 0.00 0.00 0.00 0.12 0.00 0.00 0.01 17 6 0.01 0.01 0.01 -0.03 -0.02 -0.09 0.00 0.00 -0.01 18 1 0.01 0.01 -0.02 -0.18 -0.03 0.02 -0.08 -0.02 -0.06 19 1 0.03 -0.03 0.05 -0.26 0.02 -0.27 0.00 0.01 -0.01 20 1 -0.02 0.02 0.00 0.00 0.00 0.50 0.00 0.00 0.11 21 1 0.03 -0.03 -0.05 0.26 -0.02 -0.27 0.00 -0.01 -0.01 22 1 0.01 0.01 0.02 0.18 0.03 0.02 0.08 0.02 -0.06 23 6 0.02 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 24 1 0.04 -0.06 0.00 0.00 0.00 0.33 0.00 0.00 0.16 25 1 -0.02 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.02 26 1 -0.03 -0.30 -0.04 -0.27 -0.13 -0.12 -0.05 -0.34 -0.02 27 1 0.08 -0.55 0.01 0.00 -0.06 0.01 0.02 -0.19 -0.12 28 1 0.08 -0.55 -0.01 0.00 0.06 0.01 -0.02 0.19 -0.12 29 1 -0.03 -0.30 0.04 0.27 0.13 -0.12 0.05 0.34 -0.02 46 47 48 A' A" A' Frequencies -- 1239.4666 1251.4451 1260.3477 Red. masses -- 5.3223 1.3148 1.3260 Frc consts -- 4.8175 1.2132 1.2410 IR Inten -- 10.0803 9.5482 1.3734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.07 0.07 0.00 -0.04 -0.01 0.06 0.00 2 6 0.02 -0.10 0.19 -0.02 -0.01 -0.02 -0.01 0.01 0.01 3 6 0.01 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.04 0.28 0.02 0.00 -0.01 0.03 0.01 -0.04 -0.02 5 6 -0.04 0.28 -0.02 0.00 0.01 0.03 0.01 -0.04 0.02 6 7 0.02 -0.18 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 7 6 -0.01 0.06 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.01 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 9 7 0.02 -0.18 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 10 1 0.03 -0.20 0.35 0.00 -0.01 0.03 -0.01 0.06 -0.09 11 1 0.03 -0.20 -0.35 0.00 0.01 0.03 -0.01 0.06 0.09 12 6 0.01 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.02 -0.10 -0.19 0.02 0.01 -0.02 -0.01 0.01 -0.01 14 6 -0.01 0.10 0.07 -0.07 0.00 -0.04 -0.01 0.06 0.00 15 6 -0.01 -0.04 0.01 0.04 0.01 -0.02 0.02 -0.05 0.01 16 7 -0.01 0.04 0.00 0.00 0.00 0.04 -0.04 0.06 0.00 17 6 -0.01 -0.04 -0.01 -0.04 -0.01 -0.02 0.02 -0.05 -0.01 18 1 0.14 0.03 0.17 0.40 0.12 0.31 0.26 0.07 0.33 19 1 -0.13 0.06 -0.15 -0.23 -0.04 -0.15 -0.24 0.04 -0.24 20 1 0.03 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.03 0.00 21 1 -0.13 0.06 0.15 0.23 0.04 -0.15 -0.24 0.04 0.24 22 1 0.14 0.03 -0.17 -0.40 -0.12 0.31 0.26 0.07 -0.33 23 6 0.00 -0.05 0.00 0.00 0.00 0.06 0.02 -0.04 0.00 24 1 -0.05 0.08 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 25 1 0.11 -0.05 0.00 0.00 0.00 -0.21 0.09 -0.04 0.00 26 1 0.09 0.11 0.12 0.16 0.16 0.07 0.05 -0.41 0.06 27 1 -0.01 0.07 -0.03 0.05 -0.23 -0.01 -0.01 -0.02 0.02 28 1 -0.01 0.07 0.03 -0.05 0.23 -0.01 -0.01 -0.02 -0.02 29 1 0.09 0.11 -0.12 -0.16 -0.16 0.07 0.05 -0.41 -0.06 49 50 51 A" A" A' Frequencies -- 1261.3114 1297.7548 1323.5821 Red. masses -- 1.4629 1.4596 1.6484 Frc consts -- 1.3712 1.4484 1.7014 IR Inten -- 5.2232 3.6553 0.5105 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 0.01 0.10 0.04 0.07 0.10 -0.03 2 6 -0.01 0.00 0.08 -0.01 0.00 0.01 -0.01 0.02 0.03 3 6 0.00 0.01 -0.02 0.00 -0.02 -0.03 0.01 -0.03 -0.02 4 6 -0.01 0.06 -0.05 0.01 -0.04 0.03 0.00 -0.02 -0.03 5 6 0.01 -0.06 -0.05 -0.01 0.04 0.03 0.00 -0.02 0.03 6 7 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.02 7 6 0.00 0.03 -0.01 0.00 -0.02 0.00 0.00 0.03 0.01 8 6 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 0.03 -0.01 9 7 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.02 10 1 0.01 -0.06 0.05 -0.01 0.05 -0.05 -0.01 0.11 -0.13 11 1 -0.01 0.06 0.05 0.01 -0.05 -0.05 -0.01 0.11 0.13 12 6 0.00 -0.01 -0.02 0.00 0.02 -0.03 0.01 -0.03 0.02 13 6 0.01 0.00 0.08 0.01 0.00 0.01 -0.01 0.02 -0.03 14 6 -0.05 -0.02 -0.04 -0.01 -0.10 0.04 0.07 0.10 0.03 15 6 0.03 0.01 -0.02 0.04 0.03 -0.04 -0.06 -0.03 -0.03 16 7 0.00 0.00 0.03 0.00 0.00 0.02 0.06 -0.01 0.00 17 6 -0.03 -0.01 -0.02 -0.04 -0.03 -0.04 -0.06 -0.03 0.03 18 1 0.10 0.03 0.07 -0.04 -0.02 -0.04 -0.16 -0.07 -0.13 19 1 0.03 0.03 0.01 0.38 0.16 0.19 0.26 0.03 0.24 20 1 0.00 0.00 -0.11 0.00 0.00 -0.29 0.09 -0.07 0.00 21 1 -0.03 -0.03 0.01 -0.38 -0.16 0.19 0.26 0.03 -0.24 22 1 -0.10 -0.03 0.07 0.04 0.02 -0.04 -0.16 -0.07 0.13 23 6 0.00 0.00 0.04 0.00 0.00 -0.01 -0.04 -0.04 0.00 24 1 0.00 0.00 0.21 0.00 0.00 0.36 -0.09 0.11 0.00 25 1 0.00 0.00 -0.34 0.00 0.00 -0.37 0.12 -0.03 0.00 26 1 0.08 -0.12 0.03 -0.09 0.25 -0.03 -0.33 -0.34 -0.14 27 1 -0.07 0.59 0.00 0.03 -0.14 -0.04 -0.02 0.01 0.02 28 1 0.07 -0.59 0.00 -0.03 0.14 -0.04 -0.02 0.01 -0.02 29 1 -0.08 0.12 0.03 0.09 -0.25 -0.03 -0.33 -0.34 0.14 52 53 54 A' A" A' Frequencies -- 1331.5865 1342.2324 1354.1712 Red. masses -- 1.5817 1.3560 3.2280 Frc consts -- 1.6524 1.4393 3.4877 IR Inten -- 8.0501 0.4337 4.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.05 -0.06 0.00 -0.01 -0.01 0.08 -0.01 2 6 -0.01 -0.02 -0.03 0.00 -0.01 0.01 0.01 -0.08 0.05 3 6 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 0.04 4 6 0.00 0.02 0.02 0.00 0.01 0.00 -0.01 0.04 -0.07 5 6 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.01 0.04 0.07 6 7 0.00 0.02 0.02 0.00 0.00 0.00 -0.02 0.17 0.06 7 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 -0.17 -0.07 8 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 -0.17 0.07 9 7 0.00 0.02 -0.02 0.00 0.00 0.00 -0.02 0.17 -0.06 10 1 0.01 -0.09 0.11 0.00 -0.02 0.03 0.05 -0.36 0.39 11 1 0.01 -0.09 -0.11 0.00 0.02 0.03 0.05 -0.36 -0.39 12 6 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 13 6 -0.01 -0.02 0.03 0.00 0.01 0.01 0.01 -0.08 -0.05 14 6 0.11 -0.05 0.05 0.06 0.00 -0.01 -0.01 0.08 0.01 15 6 -0.03 -0.01 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.00 16 7 0.00 0.04 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 17 6 -0.03 -0.01 0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.00 18 1 0.26 0.07 0.17 0.09 0.03 0.02 -0.07 -0.03 -0.07 19 1 -0.18 -0.07 -0.08 0.08 0.04 0.03 0.16 0.06 0.10 20 1 0.03 -0.03 0.00 0.00 0.00 0.07 0.04 -0.03 0.00 21 1 -0.18 -0.07 0.08 -0.08 -0.04 0.03 0.16 0.06 -0.10 22 1 0.26 0.07 -0.17 -0.09 -0.03 0.02 -0.07 -0.03 0.07 23 6 -0.07 0.04 0.00 0.00 0.00 0.15 0.01 -0.03 0.00 24 1 -0.08 0.06 0.00 0.00 0.00 -0.66 -0.01 0.04 0.00 25 1 -0.05 0.05 0.00 0.00 0.00 -0.39 0.04 -0.03 0.00 26 1 -0.46 0.14 -0.27 -0.34 0.00 -0.22 0.03 -0.12 0.05 27 1 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.02 -0.22 -0.06 28 1 -0.02 0.02 0.02 0.01 0.00 -0.01 0.02 -0.22 0.06 29 1 -0.46 0.14 0.27 0.34 0.00 -0.22 0.03 -0.12 -0.05 55 56 57 A" A" A' Frequencies -- 1373.6129 1392.0738 1392.9794 Red. masses -- 1.6506 1.8822 2.8848 Frc consts -- 1.8350 2.1490 3.2980 IR Inten -- 5.7762 4.2367 24.9569 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.07 0.00 0.06 0.00 -0.01 0.06 0.02 2 6 -0.01 0.02 0.04 0.00 -0.05 -0.04 0.00 -0.05 -0.09 3 6 0.00 0.00 -0.05 0.01 -0.06 0.06 0.00 0.04 -0.03 4 6 0.01 -0.03 0.04 -0.01 0.05 -0.08 0.00 -0.03 0.24 5 6 -0.01 0.03 0.04 0.01 -0.05 -0.08 0.00 -0.03 -0.24 6 7 0.00 0.03 -0.01 0.01 -0.09 0.03 0.00 0.01 0.02 7 6 0.00 -0.02 0.01 0.00 0.03 -0.03 0.00 0.01 0.09 8 6 0.00 0.02 0.01 0.00 -0.03 -0.03 0.00 0.01 -0.09 9 7 0.00 -0.03 -0.01 -0.01 0.09 0.03 0.00 0.01 -0.02 10 1 -0.01 0.10 -0.13 0.04 -0.33 0.47 0.03 -0.25 0.33 11 1 0.01 -0.10 -0.13 -0.04 0.33 0.47 0.03 -0.25 -0.33 12 6 0.00 0.00 -0.05 -0.01 0.06 0.06 0.00 0.04 0.03 13 6 0.01 -0.02 0.04 0.00 0.05 -0.04 0.00 -0.05 0.09 14 6 -0.02 -0.06 -0.07 0.00 -0.06 0.00 -0.01 0.06 -0.02 15 6 -0.06 0.00 0.07 -0.02 0.01 0.02 -0.02 -0.01 0.01 16 7 0.00 0.00 -0.03 0.00 0.00 -0.01 0.02 0.00 0.00 17 6 0.06 0.00 0.07 0.02 -0.01 0.02 -0.02 -0.01 -0.01 18 1 -0.34 -0.11 -0.17 -0.15 -0.05 -0.08 -0.01 -0.01 -0.02 19 1 -0.25 -0.08 -0.12 -0.05 0.00 -0.03 0.14 0.06 0.08 20 1 0.00 0.00 0.20 0.00 0.00 0.03 0.03 -0.03 0.00 21 1 0.25 0.08 -0.12 0.05 0.00 -0.03 0.14 0.06 -0.08 22 1 0.34 0.11 -0.17 0.15 0.05 -0.08 -0.01 -0.01 0.02 23 6 0.00 0.00 0.08 0.00 0.00 0.02 0.01 -0.01 0.00 24 1 0.00 0.00 -0.13 0.00 0.00 0.01 0.01 0.00 0.00 25 1 0.00 0.00 -0.33 0.00 0.00 -0.13 0.03 -0.01 0.00 26 1 0.23 0.24 0.03 0.07 0.24 0.01 0.06 -0.23 0.05 27 1 0.00 0.03 -0.06 0.02 -0.13 0.06 -0.06 0.39 0.04 28 1 0.00 -0.03 -0.06 -0.02 0.13 0.06 -0.06 0.39 -0.04 29 1 -0.23 -0.24 0.03 -0.07 -0.24 0.01 0.06 -0.23 -0.05 58 59 60 A' A' A" Frequencies -- 1431.1798 1486.2410 1501.4473 Red. masses -- 1.4215 3.5464 2.7529 Frc consts -- 1.7154 4.6155 3.6565 IR Inten -- 14.1353 22.3198 0.7003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.03 -0.04 -0.01 0.03 0.01 2 6 0.00 0.00 -0.01 0.02 -0.14 0.13 0.01 -0.10 -0.04 3 6 0.00 -0.02 0.00 -0.03 0.22 -0.03 0.00 -0.02 0.05 4 6 0.00 0.01 0.00 0.01 -0.07 0.11 -0.03 0.21 0.01 5 6 0.00 0.01 0.00 0.01 -0.07 -0.11 0.03 -0.21 0.01 6 7 0.00 0.01 0.00 0.01 -0.04 0.02 -0.01 0.06 -0.04 7 6 0.00 -0.01 0.01 0.00 0.02 -0.06 -0.01 0.08 0.05 8 6 0.00 -0.01 -0.01 0.00 0.02 0.06 0.01 -0.08 0.05 9 7 0.00 0.01 0.00 0.01 -0.04 -0.02 0.01 -0.06 -0.04 10 1 0.01 -0.05 0.06 -0.03 0.19 -0.21 -0.02 0.18 -0.40 11 1 0.01 -0.05 -0.06 -0.03 0.19 0.21 0.02 -0.18 -0.40 12 6 0.00 -0.02 0.00 -0.03 0.22 0.03 0.00 0.02 0.05 13 6 0.00 0.00 0.01 0.02 -0.14 -0.13 -0.01 0.10 -0.04 14 6 0.00 0.02 0.03 0.00 0.03 0.04 0.01 -0.03 0.01 15 6 0.11 0.03 -0.05 0.02 0.01 -0.01 -0.04 -0.02 0.00 16 7 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 17 6 0.11 0.03 0.05 0.02 0.01 0.01 0.04 0.02 0.00 18 1 -0.44 -0.11 -0.12 -0.09 -0.03 -0.05 -0.09 -0.02 -0.12 19 1 -0.34 -0.18 -0.18 -0.07 -0.01 -0.05 -0.11 0.04 -0.12 20 1 -0.11 0.08 0.00 -0.02 0.01 0.00 0.00 0.00 -0.55 21 1 -0.34 -0.18 0.18 -0.07 -0.01 0.05 0.11 -0.04 -0.12 22 1 -0.44 -0.11 0.12 -0.09 -0.03 0.05 0.09 0.02 -0.12 23 6 0.00 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.01 24 1 -0.03 0.08 0.00 -0.08 0.21 0.00 0.00 0.00 -0.04 25 1 -0.08 0.00 0.00 -0.20 -0.01 0.00 0.00 0.00 -0.03 26 1 -0.17 -0.14 -0.04 -0.05 0.10 0.02 -0.04 0.07 -0.02 27 1 -0.01 0.08 0.00 0.06 -0.47 0.01 0.02 -0.12 0.06 28 1 -0.01 0.08 0.00 0.06 -0.47 -0.01 -0.02 0.12 0.06 29 1 -0.17 -0.14 0.04 -0.05 0.10 -0.02 0.04 -0.07 -0.02 61 62 63 A" A' A' Frequencies -- 1502.4059 1525.7395 1526.7634 Red. masses -- 1.5215 1.9562 1.5807 Frc consts -- 2.0235 2.6831 2.1709 IR Inten -- 7.5529 34.8411 10.1433 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 0.02 0.02 0.01 -0.02 0.00 2 6 0.00 -0.04 -0.02 0.00 -0.04 -0.11 -0.01 0.05 0.07 3 6 0.00 0.00 0.02 0.00 -0.01 0.05 0.00 -0.01 -0.03 4 6 -0.01 0.07 0.00 -0.01 0.08 0.01 0.01 -0.05 -0.02 5 6 0.01 -0.07 0.00 -0.01 0.08 -0.01 0.01 -0.05 0.02 6 7 0.00 0.02 -0.02 0.00 -0.03 0.05 0.00 0.03 -0.04 7 6 0.00 0.03 0.02 0.00 -0.02 -0.10 0.00 0.02 0.09 8 6 0.00 -0.03 0.02 0.00 -0.02 0.10 0.00 0.02 -0.09 9 7 0.00 -0.02 -0.02 0.00 -0.03 -0.05 0.00 0.03 0.04 10 1 -0.01 0.06 -0.14 -0.02 0.17 -0.21 0.02 -0.15 0.17 11 1 0.01 -0.06 -0.14 -0.02 0.17 0.21 0.02 -0.15 -0.17 12 6 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 -0.01 0.03 13 6 0.00 0.04 -0.02 0.00 -0.04 0.11 -0.01 0.05 -0.07 14 6 -0.02 -0.03 0.00 0.00 0.02 -0.02 0.01 -0.02 0.00 15 6 0.06 0.04 0.02 -0.01 0.00 0.02 -0.01 0.01 0.03 16 7 0.00 0.00 -0.12 0.01 0.01 0.00 0.01 0.01 0.00 17 6 -0.06 -0.04 0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.03 18 1 0.13 0.00 0.07 -0.05 0.02 0.17 -0.03 0.03 0.20 19 1 0.16 0.04 0.15 0.07 -0.14 0.10 0.06 -0.16 0.10 20 1 0.00 0.00 0.86 0.02 -0.01 0.00 0.02 -0.01 0.00 21 1 -0.16 -0.04 0.15 0.07 -0.14 -0.10 0.06 -0.16 -0.10 22 1 -0.13 0.00 0.07 -0.05 0.02 -0.17 -0.03 0.03 -0.20 23 6 0.00 0.00 -0.01 0.06 -0.03 0.00 0.06 -0.04 0.00 24 1 0.00 0.00 0.07 -0.15 0.51 0.00 -0.17 0.54 0.00 25 1 0.00 0.00 -0.01 -0.54 -0.04 0.00 -0.57 -0.05 0.00 26 1 0.07 0.08 0.03 0.03 -0.10 0.01 0.03 0.08 0.00 27 1 0.01 -0.04 0.02 -0.02 0.12 -0.06 0.01 -0.05 0.04 28 1 -0.01 0.04 0.02 -0.02 0.12 0.06 0.01 -0.05 -0.04 29 1 -0.07 -0.08 0.03 0.03 -0.10 -0.01 0.03 0.08 0.00 64 65 66 A" A' A" Frequencies -- 1530.6737 1546.1142 1611.1906 Red. masses -- 1.0891 1.1028 6.6805 Frc consts -- 1.5034 1.5531 10.2177 IR Inten -- 0.5210 2.9316 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 4 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.16 0.04 5 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.16 0.04 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.28 0.09 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.30 -0.19 8 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.30 -0.19 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.28 0.09 10 1 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.10 0.49 11 1 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.10 0.49 12 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 13 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 -0.02 -0.03 -0.04 0.01 0.02 0.05 0.00 0.00 0.00 16 7 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.02 0.03 -0.04 0.01 0.02 -0.05 0.00 0.00 0.00 18 1 -0.27 0.03 0.42 -0.20 0.05 0.40 0.01 0.00 0.01 19 1 0.06 -0.44 0.22 0.07 -0.40 0.20 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 21 1 -0.06 0.44 0.22 0.07 -0.40 -0.20 0.00 0.00 0.00 22 1 0.27 -0.03 0.42 -0.20 0.05 -0.40 -0.01 0.00 0.01 23 6 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.09 -0.28 0.00 0.00 0.00 0.01 25 1 0.00 0.00 -0.03 0.30 0.03 0.00 0.00 0.00 0.01 26 1 0.00 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 0.01 27 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.09 0.01 28 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.09 0.01 29 1 0.00 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.01 67 68 69 A' A" A" Frequencies -- 1624.9669 1693.6981 2926.2228 Red. masses -- 7.4524 7.6750 1.0740 Frc consts -- 11.5941 12.9719 5.4185 IR Inten -- 0.6442 1.2990 54.8883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 0.00 0.00 2 6 -0.03 0.20 0.23 -0.05 0.34 0.12 0.00 0.00 0.00 3 6 0.02 -0.18 -0.16 0.05 -0.36 -0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.25 -0.02 0.14 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 -0.25 0.02 -0.14 -0.03 0.00 0.00 0.00 6 7 -0.01 0.07 0.11 0.01 -0.04 -0.02 0.00 0.00 0.00 7 6 0.01 -0.10 -0.22 -0.01 0.07 0.03 0.00 0.00 0.00 8 6 0.01 -0.10 0.22 0.01 -0.07 0.03 0.00 0.00 0.00 9 7 -0.01 0.07 -0.11 -0.01 0.04 -0.02 0.00 0.00 0.00 10 1 -0.03 0.19 -0.22 0.00 0.00 -0.10 0.00 0.00 0.00 11 1 -0.03 0.19 0.22 0.00 0.00 -0.10 0.00 0.00 0.00 12 6 0.02 -0.18 0.16 -0.05 0.36 -0.08 0.00 0.00 0.00 13 6 -0.03 0.20 -0.23 0.05 -0.34 0.12 0.00 0.00 0.00 14 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 0.01 16 7 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 -0.01 0.00 0.00 0.01 -0.05 0.01 18 1 0.04 0.01 0.00 0.06 0.01 0.00 -0.13 0.68 -0.10 19 1 -0.01 0.01 -0.01 0.00 0.02 0.00 0.04 -0.05 -0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 21 1 -0.01 0.01 0.01 0.00 -0.02 0.00 -0.04 0.05 -0.06 22 1 0.04 0.01 0.00 -0.06 -0.01 0.00 0.13 -0.68 -0.10 23 6 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 -0.02 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.00 25 1 -0.02 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.00 26 1 0.00 0.14 -0.01 0.02 -0.12 0.02 -0.01 0.00 0.02 27 1 -0.03 0.26 0.19 0.05 -0.39 -0.12 0.00 0.00 0.00 28 1 -0.03 0.26 -0.19 -0.05 0.39 -0.12 0.00 0.00 0.00 29 1 0.00 0.14 0.01 -0.02 0.12 0.02 0.01 0.00 0.02 70 71 72 A' A' A" Frequencies -- 2932.3602 3060.4368 3070.3682 Red. masses -- 1.0729 1.0600 1.0878 Frc consts -- 5.4355 5.8496 6.0422 IR Inten -- 189.3280 32.4042 30.2187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 -0.01 0.00 0.01 0.00 0.00 0.01 15 6 0.01 -0.05 -0.01 0.00 0.00 -0.01 -0.03 0.03 -0.04 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.05 0.01 0.00 0.00 0.01 0.03 -0.03 -0.04 18 1 -0.14 0.68 -0.11 0.00 0.01 0.00 0.00 0.07 -0.02 19 1 0.04 -0.04 -0.05 0.05 -0.03 -0.06 -0.39 0.24 0.52 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.04 -0.04 0.05 0.05 -0.03 0.06 0.39 -0.24 0.52 22 1 -0.14 0.68 0.11 0.00 0.01 0.00 0.00 -0.07 -0.02 23 6 0.00 0.00 0.00 0.05 -0.04 0.00 0.00 0.00 0.00 24 1 0.01 0.01 0.00 -0.63 -0.25 0.00 0.00 0.00 0.00 25 1 0.00 -0.05 0.00 0.00 0.70 0.00 0.00 0.00 0.00 26 1 0.01 0.00 -0.02 0.07 -0.01 -0.13 0.05 -0.01 -0.09 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.02 0.07 -0.01 0.13 -0.05 0.01 -0.09 73 74 75 A' A" A' Frequencies -- 3071.7926 3093.8857 3095.3773 Red. masses -- 1.0888 1.0860 1.0880 Frc consts -- 6.0529 6.1249 6.1418 IR Inten -- 38.9114 59.4835 28.7461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 0.00 0.05 0.03 0.00 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 -0.01 -0.03 0.00 0.05 0.03 0.00 -0.05 15 6 0.03 -0.03 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.03 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.00 0.06 -0.02 0.00 0.01 0.00 0.00 0.02 0.00 19 1 -0.38 0.24 0.52 0.06 -0.03 -0.08 0.06 -0.04 -0.08 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.38 0.24 -0.52 -0.06 0.03 -0.08 0.06 -0.04 0.08 22 1 0.00 0.06 0.02 0.00 -0.01 0.00 0.00 0.02 0.00 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 24 1 -0.11 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 25 1 0.00 0.08 0.00 0.00 0.00 0.00 -0.01 0.25 0.00 26 1 -0.04 0.01 0.08 0.32 -0.05 -0.61 -0.31 0.05 0.59 27 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 29 1 -0.04 0.01 -0.08 -0.32 0.05 -0.61 -0.31 0.05 -0.59 76 77 78 A' A" A' Frequencies -- 3105.6229 3160.5315 3179.0424 Red. masses -- 1.1068 1.0872 1.0953 Frc consts -- 6.2895 6.3986 6.5217 IR Inten -- 37.0717 9.1446 69.3680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.05 -0.03 0.01 -0.05 0.04 8 6 0.00 0.00 0.00 0.01 -0.05 -0.03 0.01 -0.05 -0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.08 0.60 0.36 -0.08 0.60 0.36 11 1 0.00 0.00 0.00 0.08 -0.60 0.36 -0.08 0.60 -0.36 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 0.01 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 7 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.68 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.05 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 0.05 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A" A' A' Frequencies -- 3202.7554 3204.3167 3528.8717 Red. masses -- 1.0915 1.0915 1.0750 Frc consts -- 6.5967 6.6028 7.8872 IR Inten -- 11.5583 0.6111 0.1667 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 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.06 0.00 0.00 -0.06 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 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.49 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 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 27 1 0.00 -0.02 0.70 0.00 -0.02 0.70 0.00 0.00 0.00 28 1 0.00 0.02 0.70 0.00 -0.02 -0.70 0.00 0.00 0.00 29 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 211.11095 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1269.810795 5057.793069 5576.905589 X 0.000551 0.000000 1.000000 Y 1.000000 0.000000 -0.000551 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06821 0.01712 0.01553 Rotational constants (GHZ): 1.42127 0.35682 0.32361 Zero-point vibrational energy 635900.1 (Joules/Mol) 151.98377 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.53 135.55 260.75 304.46 336.36 (Kelvin) 388.42 466.18 510.37 559.82 608.19 645.49 680.42 711.16 728.16 826.96 843.82 879.38 900.03 995.63 1050.78 1090.68 1146.33 1162.16 1176.46 1204.08 1247.33 1249.12 1296.03 1311.91 1322.20 1360.19 1369.19 1392.11 1407.77 1423.22 1498.45 1522.40 1529.24 1554.53 1612.39 1616.82 1678.46 1685.87 1732.18 1782.67 1783.31 1800.55 1813.36 1814.74 1867.18 1904.34 1915.85 1931.17 1948.35 1976.32 2002.88 2004.18 2059.15 2138.37 2160.25 2161.62 2195.20 2196.67 2202.30 2224.51 2318.14 2337.96 2436.85 4210.18 4219.01 4403.28 4417.57 4419.62 4451.41 4453.55 4468.29 4547.29 4573.93 4608.04 4610.29 5077.25 Zero-point correction= 0.242202 (Hartree/Particle) Thermal correction to Energy= 0.253123 Thermal correction to Enthalpy= 0.254067 Thermal correction to Gibbs Free Energy= 0.205526 Sum of electronic and zero-point Energies= -667.216056 Sum of electronic and thermal Energies= -667.205134 Sum of electronic and thermal Enthalpies= -667.204190 Sum of electronic and thermal Free Energies= -667.252731 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.837 47.020 102.163 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.945 Rotational 0.889 2.981 31.949 Vibrational 157.060 41.058 28.269 Vibration 1 0.599 1.967 4.061 Vibration 2 0.603 1.953 3.571 Vibration 3 0.630 1.865 2.316 Vibration 4 0.643 1.823 2.030 Vibration 5 0.654 1.789 1.850 Vibration 6 0.674 1.728 1.596 Vibration 7 0.709 1.627 1.290 Vibration 8 0.731 1.566 1.145 Vibration 9 0.757 1.493 1.004 Vibration 10 0.785 1.421 0.883 Vibration 11 0.808 1.364 0.800 Vibration 12 0.830 1.310 0.729 Vibration 13 0.850 1.263 0.673 Vibration 14 0.861 1.236 0.643 Vibration 15 0.931 1.086 0.495 Vibration 16 0.944 1.061 0.473 Vibration 17 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.291528D-94 -94.535319 -217.675616 Total V=0 0.740329D+17 16.869425 38.843286 Vib (Bot) 0.112867-108 -108.947433 -250.860736 Vib (Bot) 1 0.281054D+01 0.448790 1.033376 Vib (Bot) 2 0.218076D+01 0.338607 0.779672 Vib (Bot) 3 0.110777D+01 0.044451 0.102352 Vib (Bot) 4 0.937985D+00 -0.027804 -0.064021 Vib (Bot) 5 0.841074D+00 -0.075166 -0.173076 Vib (Bot) 6 0.715890D+00 -0.145154 -0.334229 Vib (Bot) 7 0.578774D+00 -0.237491 -0.546843 Vib (Bot) 8 0.518517D+00 -0.285237 -0.656783 Vib (Bot) 9 0.461705D+00 -0.335635 -0.772829 Vib (Bot) 10 0.414523D+00 -0.382451 -0.880626 Vib (Bot) 11 0.382662D+00 -0.417184 -0.960602 Vib (Bot) 12 0.355789D+00 -0.448807 -1.033417 Vib (Bot) 13 0.334196D+00 -0.475999 -1.096029 Vib (Bot) 14 0.322985D+00 -0.490817 -1.130149 Vib (Bot) 15 0.266509D+00 -0.574288 -1.322347 Vib (Bot) 16 0.258135D+00 -0.588153 -1.354272 Vib (Bot) 17 0.241489D+00 -0.617103 -1.420933 Vib (V=0) 0.286623D+03 2.457310 5.658166 Vib (V=0) 1 0.335467D+01 0.525649 1.210353 Vib (V=0) 2 0.273734D+01 0.437329 1.006988 Vib (V=0) 3 0.171539D+01 0.234362 0.539638 Vib (V=0) 4 0.156293D+01 0.193939 0.446561 Vib (V=0) 5 0.147847D+01 0.169813 0.391008 Vib (V=0) 6 0.137321D+01 0.137737 0.317152 Vib (V=0) 7 0.126484D+01 0.102035 0.234945 Vib (V=0) 8 0.122032D+01 0.086473 0.199113 Vib (V=0) 9 0.118057D+01 0.072091 0.165995 Vib (V=0) 10 0.114948D+01 0.060503 0.139313 Vib (V=0) 11 0.112963D+01 0.052935 0.121888 Vib (V=0) 12 0.111367D+01 0.046755 0.107657 Vib (V=0) 13 0.110140D+01 0.041947 0.096586 Vib (V=0) 14 0.109525D+01 0.039512 0.090980 Vib (V=0) 15 0.106659D+01 0.027999 0.064469 Vib (V=0) 16 0.106270D+01 0.026412 0.060815 Vib (V=0) 17 0.105526D+01 0.023361 0.053790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.120565D+09 8.081221 18.607700 Rotational 0.214236D+07 6.330893 14.577420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023233 -0.000034031 0.000012970 2 6 0.000004746 0.000011558 -0.000023842 3 6 -0.000013117 -0.000022681 -0.000003393 4 6 0.000027386 0.000038764 0.000004719 5 6 -0.000019283 0.000038814 0.000019914 6 7 0.000013535 -0.000009785 -0.000012606 7 6 0.000011009 -0.000030772 -0.000011726 8 6 -0.000015862 -0.000030743 -0.000002977 9 7 -0.000018381 -0.000009751 -0.000002215 10 1 -0.000000430 0.000032363 0.000001243 11 1 0.000001142 0.000032361 0.000000731 12 6 0.000008561 -0.000022704 -0.000010451 13 6 -0.000017851 0.000011582 -0.000016485 14 6 -0.000011209 -0.000033994 0.000024184 15 6 -0.000049307 -0.000023264 0.000013697 16 7 -0.000002412 0.000013510 -0.000007452 17 6 0.000047874 -0.000023367 -0.000017944 18 1 -0.000013384 0.000006660 -0.000006161 19 1 -0.000030381 0.000014870 -0.000002217 20 1 0.000010751 -0.000014366 0.000033068 21 1 0.000023281 0.000014813 -0.000019689 22 1 0.000007204 0.000006638 -0.000012864 23 6 0.000008664 0.000007737 0.000026586 24 1 -0.000003810 0.000002519 -0.000011710 25 1 -0.000001373 -0.000007838 -0.000004192 26 1 0.000005698 0.000005931 0.000013751 27 1 0.000001769 0.000009621 -0.000000242 28 1 -0.000001554 0.000009625 0.000000840 29 1 0.000003501 0.000005933 0.000014466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049307 RMS 0.000018288 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035313 RMS 0.000008083 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 --- 0.00564 0.00874 0.00947 0.01015 0.01217 Eigenvalues --- 0.01283 0.01460 0.01718 0.01763 0.02136 Eigenvalues --- 0.02255 0.02392 0.02563 0.02830 0.03036 Eigenvalues --- 0.03058 0.03375 0.03584 0.03643 0.04041 Eigenvalues --- 0.04073 0.04371 0.04696 0.04765 0.05416 Eigenvalues --- 0.05477 0.06080 0.06885 0.06956 0.07150 Eigenvalues --- 0.08234 0.08527 0.08924 0.09292 0.09403 Eigenvalues --- 0.10630 0.11242 0.11535 0.12370 0.13241 Eigenvalues --- 0.13477 0.16302 0.18526 0.18780 0.19575 Eigenvalues --- 0.19793 0.20481 0.21712 0.22196 0.22844 Eigenvalues --- 0.22930 0.23279 0.24323 0.24423 0.24721 Eigenvalues --- 0.26110 0.28300 0.29177 0.29927 0.31718 Eigenvalues --- 0.31781 0.33437 0.33815 0.33892 0.33937 Eigenvalues --- 0.34141 0.34214 0.35148 0.35193 0.35719 Eigenvalues --- 0.35841 0.36322 0.37007 0.40233 0.42897 Eigenvalues --- 0.44474 0.45245 0.50044 0.51579 0.55758 Eigenvalues --- 0.59739 Angle between quadratic step and forces= 61.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037940 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87163 -0.00002 0.00000 -0.00009 -0.00009 2.87154 R2 2.92772 0.00000 0.00000 0.00005 0.00005 2.92777 R3 2.92653 0.00001 0.00000 0.00010 0.00010 2.92662 R4 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R5 2.58776 -0.00001 0.00000 -0.00002 -0.00002 2.58774 R6 2.70381 0.00001 0.00000 0.00004 0.00004 2.70385 R7 2.69132 0.00000 0.00000 0.00000 0.00000 2.69132 R8 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 R9 2.71177 0.00001 0.00000 0.00004 0.00004 2.71181 R10 2.57445 -0.00002 0.00000 -0.00006 -0.00006 2.57439 R11 2.57445 -0.00002 0.00000 -0.00006 -0.00006 2.57439 R12 2.69132 0.00000 0.00000 0.00000 0.00000 2.69132 R13 2.49215 -0.00001 0.00000 0.00000 0.00000 2.49215 R14 2.67813 -0.00002 0.00000 -0.00007 -0.00007 2.67807 R15 2.05867 0.00000 0.00000 0.00000 0.00000 2.05868 R16 2.49215 -0.00001 0.00000 0.00000 0.00000 2.49215 R17 2.05867 0.00000 0.00000 0.00000 0.00000 2.05868 R18 2.58776 -0.00001 0.00000 -0.00002 -0.00002 2.58774 R19 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 R20 2.87163 -0.00002 0.00000 -0.00009 -0.00009 2.87154 R21 2.92772 0.00000 0.00000 0.00005 0.00005 2.92777 R22 2.92653 0.00001 0.00000 0.00010 0.00010 2.92662 R23 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R24 2.76586 0.00001 0.00000 -0.00005 -0.00005 2.76581 R25 2.07248 -0.00004 0.00000 -0.00012 -0.00012 2.07236 R26 2.09345 0.00001 0.00000 0.00003 0.00003 2.09348 R27 2.76586 0.00001 0.00000 -0.00005 -0.00005 2.76581 R28 1.91948 0.00000 0.00000 -0.00003 -0.00003 1.91945 R29 2.09345 0.00001 0.00000 0.00003 0.00003 2.09348 R30 2.07248 -0.00004 0.00000 -0.00012 -0.00012 2.07236 R31 2.07090 0.00000 0.00000 0.00000 0.00000 2.07091 R32 2.07151 0.00000 0.00000 0.00002 0.00002 2.07153 A1 1.92849 0.00001 0.00000 0.00014 0.00014 1.92863 A2 1.75774 -0.00001 0.00000 -0.00011 -0.00011 1.75763 A3 1.98702 -0.00001 0.00000 -0.00013 -0.00013 1.98689 A4 1.87643 0.00000 0.00000 -0.00010 -0.00010 1.87634 A5 1.91588 0.00000 0.00000 0.00019 0.00019 1.91606 A6 1.99089 0.00000 0.00000 -0.00001 -0.00001 1.99088 A7 2.28116 0.00000 0.00000 -0.00003 -0.00003 2.28113 A8 1.88556 0.00001 0.00000 0.00004 0.00004 1.88560 A9 2.11646 0.00000 0.00000 -0.00002 -0.00002 2.11645 A10 2.07515 0.00001 0.00000 0.00004 0.00004 2.07519 A11 2.14724 0.00000 0.00000 -0.00001 -0.00001 2.14722 A12 2.06077 0.00000 0.00000 -0.00003 -0.00003 2.06074 A13 2.09156 0.00000 0.00000 -0.00002 -0.00002 2.09154 A14 2.08035 0.00001 0.00000 0.00003 0.00003 2.08038 A15 2.11126 0.00000 0.00000 -0.00001 -0.00001 2.11125 A16 2.11126 0.00000 0.00000 -0.00001 -0.00001 2.11125 A17 2.09156 0.00000 0.00000 -0.00002 -0.00002 2.09154 A18 2.08035 0.00001 0.00000 0.00003 0.00003 2.08038 A19 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A20 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A21 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 A22 2.09677 0.00000 0.00000 -0.00001 -0.00001 2.09676 A23 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A24 2.09677 0.00000 0.00000 -0.00001 -0.00001 2.09676 A25 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 A26 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 A27 2.07515 0.00001 0.00000 0.00004 0.00004 2.07519 A28 2.06077 0.00000 0.00000 -0.00003 -0.00003 2.06074 A29 2.14724 0.00000 0.00000 -0.00001 -0.00001 2.14722 A30 2.11646 0.00000 0.00000 -0.00002 -0.00002 2.11645 A31 1.88556 0.00001 0.00000 0.00004 0.00004 1.88560 A32 2.28116 0.00000 0.00000 -0.00003 -0.00003 2.28113 A33 1.92849 0.00001 0.00000 0.00014 0.00014 1.92863 A34 1.75774 -0.00001 0.00000 -0.00011 -0.00011 1.75763 A35 1.98702 -0.00001 0.00000 -0.00013 -0.00013 1.98689 A36 1.87643 0.00000 0.00000 -0.00010 -0.00010 1.87634 A37 1.91588 0.00000 0.00000 0.00019 0.00019 1.91606 A38 1.99089 0.00000 0.00000 -0.00001 -0.00001 1.99088 A39 1.91483 -0.00001 0.00000 -0.00025 -0.00025 1.91458 A40 1.92422 0.00000 0.00000 0.00010 0.00010 1.92433 A41 1.87965 0.00000 0.00000 -0.00003 -0.00003 1.87962 A42 1.88306 0.00000 0.00000 0.00005 0.00005 1.88310 A43 1.98702 0.00000 0.00000 0.00000 0.00000 1.98702 A44 1.87467 0.00000 0.00000 0.00015 0.00015 1.87482 A45 2.01787 0.00001 0.00000 -0.00008 -0.00008 2.01779 A46 1.93512 0.00000 0.00000 0.00035 0.00035 1.93548 A47 1.93512 0.00000 0.00000 0.00035 0.00035 1.93548 A48 1.91483 -0.00001 0.00000 -0.00025 -0.00025 1.91458 A49 1.87965 0.00000 0.00000 -0.00003 -0.00003 1.87962 A50 1.92422 0.00000 0.00000 0.00010 0.00010 1.92433 A51 1.98702 0.00000 0.00000 0.00000 0.00000 1.98702 A52 1.88306 0.00000 0.00000 0.00005 0.00005 1.88310 A53 1.87467 0.00000 0.00000 0.00015 0.00015 1.87482 A54 1.74435 0.00001 0.00000 0.00004 0.00004 1.74439 A55 1.94003 0.00000 0.00000 0.00008 0.00008 1.94011 A56 1.97220 0.00000 0.00000 -0.00007 -0.00007 1.97213 A57 1.94003 0.00000 0.00000 0.00008 0.00008 1.94011 A58 1.97220 0.00000 0.00000 -0.00007 -0.00007 1.97213 A59 1.89294 0.00000 0.00000 -0.00006 -0.00006 1.89289 D1 1.65542 0.00001 0.00000 0.00041 0.00041 1.65582 D2 -1.48725 0.00001 0.00000 0.00015 0.00015 -1.48709 D3 -2.64804 0.00000 0.00000 0.00030 0.00030 -2.64774 D4 0.49248 0.00000 0.00000 0.00004 0.00004 0.49253 D5 -0.50985 0.00000 0.00000 0.00015 0.00015 -0.50970 D6 2.63068 0.00000 0.00000 -0.00010 -0.00010 2.63057 D7 0.82376 -0.00001 0.00000 -0.00044 -0.00044 0.82332 D8 2.99514 -0.00001 0.00000 -0.00062 -0.00062 2.99452 D9 -1.24770 0.00000 0.00000 -0.00041 -0.00041 -1.24810 D10 -1.07910 0.00000 0.00000 -0.00033 -0.00033 -1.07942 D11 1.09228 0.00000 0.00000 -0.00051 -0.00051 1.09177 D12 3.13263 0.00001 0.00000 -0.00029 -0.00029 3.13233 D13 3.02937 0.00000 0.00000 -0.00037 -0.00037 3.02900 D14 -1.08243 0.00000 0.00000 -0.00056 -0.00056 -1.08299 D15 0.95791 0.00000 0.00000 -0.00034 -0.00034 0.95757 D16 -0.77404 -0.00001 0.00000 -0.00009 -0.00009 -0.77412 D17 1.27558 0.00000 0.00000 0.00007 0.00007 1.27564 D18 -2.87461 -0.00001 0.00000 0.00001 0.00001 -2.87460 D19 1.24494 0.00000 0.00000 -0.00001 -0.00001 1.24492 D20 -2.98864 0.00001 0.00000 0.00014 0.00014 -2.98850 D21 -0.85563 0.00000 0.00000 0.00008 0.00008 -0.85556 D22 -2.90953 0.00001 0.00000 0.00015 0.00015 -2.90938 D23 -0.85992 0.00001 0.00000 0.00030 0.00030 -0.85961 D24 1.27309 0.00001 0.00000 0.00024 0.00024 1.27333 D25 3.13586 -0.00001 0.00000 -0.00039 -0.00039 3.13547 D26 0.00244 0.00000 0.00000 -0.00008 -0.00008 0.00236 D27 -0.00455 -0.00001 0.00000 -0.00011 -0.00011 -0.00466 D28 -3.13797 0.00000 0.00000 0.00021 0.00021 -3.13776 D29 -3.14064 0.00000 0.00000 0.00023 0.00023 -3.14042 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14064 0.00000 0.00000 -0.00023 -0.00023 3.14042 D33 0.00448 0.00001 0.00000 0.00011 0.00011 0.00459 D34 -3.13071 0.00000 0.00000 -0.00006 -0.00006 -3.13077 D35 3.13831 0.00000 0.00000 -0.00019 -0.00019 3.13812 D36 0.00312 -0.00001 0.00000 -0.00036 -0.00036 0.00276 D37 -3.13508 -0.00001 0.00000 -0.00017 -0.00017 -3.13525 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 3.13508 0.00001 0.00000 0.00017 0.00017 3.13525 D41 3.13946 0.00000 0.00000 0.00005 0.00005 3.13951 D42 0.00434 0.00000 0.00000 -0.00012 -0.00012 0.00423 D43 -0.00434 0.00000 0.00000 0.00012 0.00012 -0.00423 D44 -3.13946 0.00000 0.00000 -0.00005 -0.00005 -3.13951 D45 -0.00448 -0.00001 0.00000 -0.00011 -0.00011 -0.00459 D46 -3.13831 0.00000 0.00000 0.00019 0.00019 -3.13812 D47 3.13071 0.00000 0.00000 0.00006 0.00006 3.13077 D48 -0.00312 0.00001 0.00000 0.00036 0.00036 -0.00276 D49 0.00442 0.00000 0.00000 -0.00012 -0.00012 0.00430 D50 -3.13802 -0.00003 0.00000 -0.00063 -0.00063 -3.13865 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14073 -0.00002 0.00000 -0.00053 -0.00053 3.14020 D53 -3.14073 0.00002 0.00000 0.00053 0.00053 -3.14020 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -0.00442 0.00000 0.00000 0.00012 0.00012 -0.00430 D56 3.13802 0.00003 0.00000 0.00063 0.00063 3.13865 D57 0.00455 0.00001 0.00000 0.00011 0.00011 0.00466 D58 -3.13586 0.00001 0.00000 0.00039 0.00039 -3.13547 D59 3.13797 0.00000 0.00000 -0.00021 -0.00021 3.13776 D60 -0.00244 0.00000 0.00000 0.00008 0.00008 -0.00236 D61 1.48725 -0.00001 0.00000 -0.00015 -0.00015 1.48709 D62 -0.49248 0.00000 0.00000 -0.00004 -0.00004 -0.49253 D63 -2.63068 0.00000 0.00000 0.00010 0.00010 -2.63057 D64 -1.65542 -0.00001 0.00000 -0.00041 -0.00041 -1.65582 D65 2.64804 0.00000 0.00000 -0.00030 -0.00030 2.64774 D66 0.50985 0.00000 0.00000 -0.00015 -0.00015 0.50970 D67 -0.82376 0.00001 0.00000 0.00044 0.00044 -0.82332 D68 1.24770 0.00000 0.00000 0.00041 0.00041 1.24810 D69 -2.99514 0.00001 0.00000 0.00062 0.00062 -2.99452 D70 1.07910 0.00000 0.00000 0.00033 0.00033 1.07942 D71 -3.13263 -0.00001 0.00000 0.00029 0.00029 -3.13233 D72 -1.09228 0.00000 0.00000 0.00051 0.00051 -1.09177 D73 -3.02937 0.00000 0.00000 0.00037 0.00037 -3.02900 D74 -0.95791 0.00000 0.00000 0.00034 0.00034 -0.95757 D75 1.08243 0.00000 0.00000 0.00056 0.00056 1.08299 D76 0.77404 0.00001 0.00000 0.00009 0.00009 0.77412 D77 -1.27558 0.00000 0.00000 -0.00007 -0.00007 -1.27564 D78 2.87461 0.00001 0.00000 -0.00001 -0.00001 2.87460 D79 -1.24494 0.00000 0.00000 0.00001 0.00001 -1.24492 D80 2.98864 -0.00001 0.00000 -0.00014 -0.00014 2.98850 D81 0.85563 0.00000 0.00000 -0.00008 -0.00008 0.85556 D82 2.90953 -0.00001 0.00000 -0.00015 -0.00015 2.90938 D83 0.85992 -0.00001 0.00000 -0.00030 -0.00030 0.85961 D84 -1.27309 -0.00001 0.00000 -0.00024 -0.00024 -1.27333 D85 -0.88016 -0.00001 0.00000 -0.00086 -0.00086 -0.88102 D86 -3.10167 -0.00001 0.00000 -0.00160 -0.00160 -3.10327 D87 -2.97687 0.00000 0.00000 -0.00087 -0.00087 -2.97774 D88 1.08481 -0.00001 0.00000 -0.00161 -0.00161 1.08320 D89 1.22746 -0.00001 0.00000 -0.00108 -0.00108 1.22637 D90 -0.99405 -0.00001 0.00000 -0.00183 -0.00183 -0.99588 D91 0.88016 0.00001 0.00000 0.00086 0.00086 0.88102 D92 -1.22746 0.00001 0.00000 0.00108 0.00108 -1.22637 D93 2.97687 0.00000 0.00000 0.00087 0.00087 2.97774 D94 3.10167 0.00001 0.00000 0.00160 0.00160 3.10327 D95 0.99405 0.00001 0.00000 0.00183 0.00183 0.99588 D96 -1.08481 0.00001 0.00000 0.00161 0.00161 -1.08320 Item Value Threshold Converged? 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IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 25 minutes 18.7 seconds. File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 07:09:20 2019.