Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/179461/Gau-5735.inp" -scrdir="/scratch/webmo-13362/179461/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Oct-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 C 8 B11 7 A10 2 D9 0 N 12 B12 8 A11 7 D10 0 C 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 H 14 B15 1 A14 2 D13 0 H 13 B16 14 A15 1 D14 0 H 12 B17 13 A16 14 D15 0 H 12 B18 13 A17 14 D16 0 H 8 B19 7 A18 2 D17 0 H 6 B20 5 A19 4 D18 0 N 5 B21 4 A20 3 D19 0 C 22 B22 5 A21 4 D20 0 C 23 B23 22 A22 5 D21 0 N 24 B24 23 A23 22 D22 0 H 24 B25 23 A24 22 D23 0 H 23 B26 24 A25 25 D24 0 H 3 B27 4 A26 5 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.50869 B2 1.33779 B3 1.34645 B4 1.35409 B5 1.34645 B6 1.33655 B7 1.50869 B8 1.54312 B9 1.11744 B10 1.11534 B11 1.53911 B12 1.45185 B13 1.53911 B14 1.11553 B15 1.11519 B16 1.02021 B17 1.11553 B18 1.11519 B19 1.11655 B20 1.10318 B21 1.26915 B22 1.26535 B23 1.3444 B24 1.26535 B25 1.10379 B26 1.10379 B27 1.10318 B28 1.11655 A1 129.05826 A2 118.48755 A3 120.4283 A4 120.4283 A5 121.08395 A6 109.85531 A7 99.16321 A8 110.72542 A9 113.76315 A10 109.31565 A11 112.34156 A12 109.31565 A13 109.73943 A14 110.18948 A15 109.2617 A16 108.07846 A17 109.15198 A18 113.81911 A19 121.84039 A20 120.12693 A21 119.3755 A22 120.48099 A23 120.48099 A24 121.57969 A25 121.57969 A26 121.84039 A27 113.81911 D1 179.5287 D2 -0.16185 D3 0. D4 0.16296 D5 179.47637 D6 28.08395 D7 73.27338 D8 -164.99453 D9 -84.34222 D10 46.09641 D11 -95.08026 D12 74.16327 D13 -168.03745 D14 -169.48468 D15 168.01466 D16 -75.73107 D17 147.93209 D18 -179.68763 D19 -179.85006 D20 1.47357 D21 -1.4789 D22 0. D23 179.96813 D24 -179.96813 D25 179.68763 D26 32.64543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 estimate D2E/DX2 ! ! R2 R(1,9) 1.5431 estimate D2E/DX2 ! ! R3 R(1,14) 1.5391 estimate D2E/DX2 ! ! R4 R(1,29) 1.1165 estimate D2E/DX2 ! ! R5 R(2,3) 1.3378 estimate D2E/DX2 ! ! R6 R(2,7) 1.3365 estimate D2E/DX2 ! ! R7 R(3,4) 1.3464 estimate D2E/DX2 ! ! R8 R(3,28) 1.1032 estimate D2E/DX2 ! ! R9 R(4,5) 1.3541 estimate D2E/DX2 ! ! R10 R(4,25) 1.2691 estimate D2E/DX2 ! ! R11 R(5,6) 1.3464 estimate D2E/DX2 ! ! R12 R(5,22) 1.2691 estimate D2E/DX2 ! ! R13 R(6,7) 1.3378 estimate D2E/DX2 ! ! R14 R(6,21) 1.1032 estimate D2E/DX2 ! ! R15 R(7,8) 1.5087 estimate D2E/DX2 ! ! R16 R(8,9) 1.5431 estimate D2E/DX2 ! ! R17 R(8,12) 1.5391 estimate D2E/DX2 ! ! R18 R(8,20) 1.1165 estimate D2E/DX2 ! ! R19 R(9,10) 1.1174 estimate D2E/DX2 ! ! R20 R(9,11) 1.1153 estimate D2E/DX2 ! ! R21 R(12,13) 1.4518 estimate D2E/DX2 ! ! R22 R(12,18) 1.1155 estimate D2E/DX2 ! ! R23 R(12,19) 1.1152 estimate D2E/DX2 ! ! R24 R(13,14) 1.4518 estimate D2E/DX2 ! ! R25 R(13,17) 1.0202 estimate D2E/DX2 ! ! R26 R(14,15) 1.1155 estimate D2E/DX2 ! ! R27 R(14,16) 1.1152 estimate D2E/DX2 ! ! R28 R(22,23) 1.2654 estimate D2E/DX2 ! ! R29 R(23,24) 1.3444 estimate D2E/DX2 ! ! R30 R(23,27) 1.1038 estimate D2E/DX2 ! ! R31 R(24,25) 1.2654 estimate D2E/DX2 ! ! R32 R(24,26) 1.1038 estimate D2E/DX2 ! ! A1 A(2,1,9) 99.1632 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.3157 estimate D2E/DX2 ! ! A3 A(2,1,29) 113.8191 estimate D2E/DX2 ! ! A4 A(9,1,14) 107.6228 estimate D2E/DX2 ! ! A5 A(9,1,29) 112.6554 estimate D2E/DX2 ! ! A6 A(14,1,29) 113.2456 estimate D2E/DX2 ! ! A7 A(1,2,3) 129.0583 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.8553 estimate D2E/DX2 ! ! A9 A(3,2,7) 121.0839 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.4875 estimate D2E/DX2 ! ! A11 A(2,3,28) 119.6719 estimate D2E/DX2 ! ! A12 A(4,3,28) 121.8404 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4283 estimate D2E/DX2 ! ! A14 A(3,4,25) 119.4446 estimate D2E/DX2 ! ! A15 A(5,4,25) 120.1269 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.4283 estimate D2E/DX2 ! ! A17 A(4,5,22) 120.1269 estimate D2E/DX2 ! ! A18 A(6,5,22) 119.4446 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.4875 estimate D2E/DX2 ! ! A20 A(5,6,21) 121.8404 estimate D2E/DX2 ! ! A21 A(7,6,21) 119.6719 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0839 estimate D2E/DX2 ! ! A23 A(2,7,8) 109.8553 estimate D2E/DX2 ! ! A24 A(6,7,8) 129.0583 estimate D2E/DX2 ! ! A25 A(7,8,9) 99.1632 estimate D2E/DX2 ! ! A26 A(7,8,12) 109.3157 estimate D2E/DX2 ! ! A27 A(7,8,20) 113.8191 estimate D2E/DX2 ! ! A28 A(9,8,12) 107.6228 estimate D2E/DX2 ! ! A29 A(9,8,20) 112.6554 estimate D2E/DX2 ! ! A30 A(12,8,20) 113.2456 estimate D2E/DX2 ! ! A31 A(1,9,8) 99.8379 estimate D2E/DX2 ! ! A32 A(1,9,10) 110.7254 estimate D2E/DX2 ! ! A33 A(1,9,11) 113.7631 estimate D2E/DX2 ! ! A34 A(8,9,10) 110.7254 estimate D2E/DX2 ! ! A35 A(8,9,11) 113.7631 estimate D2E/DX2 ! ! A36 A(10,9,11) 107.915 estimate D2E/DX2 ! ! A37 A(8,12,13) 112.3416 estimate D2E/DX2 ! ! A38 A(8,12,18) 109.7394 estimate D2E/DX2 ! ! A39 A(8,12,19) 110.1895 estimate D2E/DX2 ! ! A40 A(13,12,18) 108.0785 estimate D2E/DX2 ! ! A41 A(13,12,19) 109.152 estimate D2E/DX2 ! ! A42 A(18,12,19) 107.1836 estimate D2E/DX2 ! ! A43 A(12,13,14) 114.1887 estimate D2E/DX2 ! ! A44 A(12,13,17) 109.2617 estimate D2E/DX2 ! ! A45 A(14,13,17) 109.2617 estimate D2E/DX2 ! ! A46 A(1,14,13) 112.3416 estimate D2E/DX2 ! ! A47 A(1,14,15) 109.7394 estimate D2E/DX2 ! ! A48 A(1,14,16) 110.1895 estimate D2E/DX2 ! ! A49 A(13,14,15) 108.0785 estimate D2E/DX2 ! ! A50 A(13,14,16) 109.152 estimate D2E/DX2 ! ! A51 A(15,14,16) 107.1836 estimate D2E/DX2 ! ! A52 A(5,22,23) 119.3755 estimate D2E/DX2 ! ! A53 A(22,23,24) 120.481 estimate D2E/DX2 ! ! A54 A(22,23,27) 117.9393 estimate D2E/DX2 ! ! A55 A(24,23,27) 121.5797 estimate D2E/DX2 ! ! A56 A(23,24,25) 120.481 estimate D2E/DX2 ! ! A57 A(23,24,26) 121.5797 estimate D2E/DX2 ! ! A58 A(25,24,26) 117.9393 estimate D2E/DX2 ! ! A59 A(4,25,24) 119.3755 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 152.4936 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -28.0839 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -95.0803 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 84.3422 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 32.6454 estimate D2E/DX2 ! ! D6 D(29,1,2,7) -147.9321 estimate D2E/DX2 ! ! D7 D(2,1,9,8) 43.447 estimate D2E/DX2 ! ! D8 D(2,1,9,10) -73.2734 estimate D2E/DX2 ! ! D9 D(2,1,9,11) 164.9945 estimate D2E/DX2 ! ! D10 D(14,1,9,8) -70.3054 estimate D2E/DX2 ! ! D11 D(14,1,9,10) 172.9742 estimate D2E/DX2 ! ! D12 D(14,1,9,11) 51.2421 estimate D2E/DX2 ! ! D13 D(29,1,9,8) 164.151 estimate D2E/DX2 ! ! D14 D(29,1,9,10) 47.4306 estimate D2E/DX2 ! ! D15 D(29,1,9,11) -74.3015 estimate D2E/DX2 ! ! D16 D(2,1,14,13) -46.0964 estimate D2E/DX2 ! ! D17 D(2,1,14,15) 74.1633 estimate D2E/DX2 ! ! D18 D(2,1,14,16) -168.0374 estimate D2E/DX2 ! ! D19 D(9,1,14,13) 60.6655 estimate D2E/DX2 ! ! D20 D(9,1,14,15) -179.0749 estimate D2E/DX2 ! ! D21 D(9,1,14,16) -61.2756 estimate D2E/DX2 ! ! D22 D(29,1,14,13) -174.1431 estimate D2E/DX2 ! ! D23 D(29,1,14,15) -53.8834 estimate D2E/DX2 ! ! D24 D(29,1,14,16) 63.9159 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 179.5287 estimate D2E/DX2 ! ! D26 D(1,2,3,28) -0.3241 estimate D2E/DX2 ! ! D27 D(7,2,3,4) 0.163 estimate D2E/DX2 ! ! D28 D(7,2,3,28) -179.6899 estimate D2E/DX2 ! ! D29 D(1,2,7,6) -179.4764 estimate D2E/DX2 ! ! D30 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D31 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D32 D(3,2,7,8) 179.4764 estimate D2E/DX2 ! ! D33 D(2,3,4,5) -0.1619 estimate D2E/DX2 ! ! D34 D(2,3,4,25) 179.9871 estimate D2E/DX2 ! ! D35 D(28,3,4,5) 179.6876 estimate D2E/DX2 ! ! D36 D(28,3,4,25) -0.1635 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D38 D(3,4,5,22) -179.8501 estimate D2E/DX2 ! ! D39 D(25,4,5,6) 179.8501 estimate D2E/DX2 ! ! D40 D(25,4,5,22) 0.0 estimate D2E/DX2 ! ! D41 D(3,4,25,24) 178.378 estimate D2E/DX2 ! ! D42 D(5,4,25,24) -1.4736 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 0.1619 estimate D2E/DX2 ! ! D44 D(4,5,6,21) -179.6876 estimate D2E/DX2 ! ! D45 D(22,5,6,7) -179.9871 estimate D2E/DX2 ! ! D46 D(22,5,6,21) 0.1635 estimate D2E/DX2 ! ! D47 D(4,5,22,23) 1.4736 estimate D2E/DX2 ! ! D48 D(6,5,22,23) -178.378 estimate D2E/DX2 ! ! D49 D(5,6,7,2) -0.163 estimate D2E/DX2 ! ! D50 D(5,6,7,8) -179.5287 estimate D2E/DX2 ! ! D51 D(21,6,7,2) 179.6899 estimate D2E/DX2 ! ! D52 D(21,6,7,8) 0.3241 estimate D2E/DX2 ! ! D53 D(2,7,8,9) 28.0839 estimate D2E/DX2 ! ! D54 D(2,7,8,12) -84.3422 estimate D2E/DX2 ! ! D55 D(2,7,8,20) 147.9321 estimate D2E/DX2 ! ! D56 D(6,7,8,9) -152.4936 estimate D2E/DX2 ! ! D57 D(6,7,8,12) 95.0803 estimate D2E/DX2 ! ! D58 D(6,7,8,20) -32.6454 estimate D2E/DX2 ! ! D59 D(7,8,9,1) -43.447 estimate D2E/DX2 ! ! D60 D(7,8,9,10) 73.2734 estimate D2E/DX2 ! ! D61 D(7,8,9,11) -164.9945 estimate D2E/DX2 ! ! D62 D(12,8,9,1) 70.3054 estimate D2E/DX2 ! ! D63 D(12,8,9,10) -172.9742 estimate D2E/DX2 ! ! D64 D(12,8,9,11) -51.2421 estimate D2E/DX2 ! ! D65 D(20,8,9,1) -164.151 estimate D2E/DX2 ! ! D66 D(20,8,9,10) -47.4306 estimate D2E/DX2 ! ! D67 D(20,8,9,11) 74.3015 estimate D2E/DX2 ! ! D68 D(7,8,12,13) 46.0964 estimate D2E/DX2 ! ! D69 D(7,8,12,18) -74.1633 estimate D2E/DX2 ! ! D70 D(7,8,12,19) 168.0374 estimate D2E/DX2 ! ! D71 D(9,8,12,13) -60.6655 estimate D2E/DX2 ! ! D72 D(9,8,12,18) 179.0749 estimate D2E/DX2 ! ! D73 D(9,8,12,19) 61.2756 estimate D2E/DX2 ! ! D74 D(20,8,12,13) 174.1431 estimate D2E/DX2 ! ! D75 D(20,8,12,18) 53.8834 estimate D2E/DX2 ! ! D76 D(20,8,12,19) -63.9159 estimate D2E/DX2 ! ! D77 D(8,12,13,14) 46.7981 estimate D2E/DX2 ! ! D78 D(8,12,13,17) 169.4847 estimate D2E/DX2 ! ! D79 D(18,12,13,14) 168.0147 estimate D2E/DX2 ! ! D80 D(18,12,13,17) -69.2988 estimate D2E/DX2 ! ! D81 D(19,12,13,14) -75.7311 estimate D2E/DX2 ! ! D82 D(19,12,13,17) 46.9555 estimate D2E/DX2 ! ! D83 D(12,13,14,1) -46.7981 estimate D2E/DX2 ! ! D84 D(12,13,14,15) -168.0147 estimate D2E/DX2 ! ! D85 D(12,13,14,16) 75.7311 estimate D2E/DX2 ! ! D86 D(17,13,14,1) -169.4847 estimate D2E/DX2 ! ! D87 D(17,13,14,15) 69.2988 estimate D2E/DX2 ! ! D88 D(17,13,14,16) -46.9555 estimate D2E/DX2 ! ! D89 D(5,22,23,24) -1.4789 estimate D2E/DX2 ! ! D90 D(5,22,23,27) 178.4904 estimate D2E/DX2 ! ! D91 D(22,23,24,25) 0.0 estimate D2E/DX2 ! ! D92 D(22,23,24,26) 179.9681 estimate D2E/DX2 ! ! D93 D(27,23,24,25) -179.9681 estimate D2E/DX2 ! ! D94 D(27,23,24,26) 0.0 estimate D2E/DX2 ! ! D95 D(23,24,25,4) 1.4789 estimate D2E/DX2 ! ! D96 D(26,24,25,4) -178.4904 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 1.508690 3 6 0 1.038805 0.000000 2.351649 4 6 0 0.791826 0.009734 3.675217 5 6 0 -0.481703 0.022571 4.135128 6 6 0 -1.517427 0.025767 3.274785 7 6 0 -1.257028 0.012671 1.962643 8 6 0 -2.220898 0.022386 0.802036 9 6 0 -1.351217 -0.703592 -0.245738 10 1 0 -1.277709 -1.793784 -0.011758 11 1 0 -1.727557 -0.601581 -1.290696 12 6 0 -2.421428 1.469884 0.318909 13 7 0 -1.165757 2.186678 0.187143 14 6 0 -0.128619 1.446773 -0.509096 15 1 0 0.837660 1.984784 -0.363312 16 1 0 -0.346885 1.451991 -1.602710 17 1 0 -1.331419 3.069698 -0.296235 18 1 0 -3.061861 2.024090 1.044927 19 1 0 -2.952152 1.478252 -0.661866 20 1 0 -3.180296 -0.510281 1.008189 21 1 0 -2.563845 0.041254 3.623752 22 7 0 -0.707916 0.034574 5.383895 23 6 0 0.266266 0.062766 6.190921 24 6 0 1.530679 0.050021 5.734302 25 7 0 1.763830 0.009659 4.491270 26 1 0 2.393828 0.074621 6.421854 27 1 0 0.042118 0.098326 7.271130 28 1 0 2.066830 -0.005423 1.951470 29 1 0 0.860083 -0.551007 -0.450918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508690 0.000000 3 C 2.570869 1.337795 0.000000 4 C 3.759562 2.306712 1.346450 0.000000 5 C 4.163152 2.670342 2.343769 1.354089 0.000000 6 C 3.609358 2.328592 2.717935 2.343769 1.346450 7 C 2.330718 1.336545 2.328592 2.670342 2.306712 8 C 2.361387 2.330718 3.609358 4.163152 3.759562 9 C 1.543119 2.323542 3.599120 4.524970 4.524970 10 H 2.202348 2.676184 3.764251 4.596677 4.596677 11 H 2.238805 3.344087 4.613170 5.601901 5.601901 12 C 2.850539 3.072369 4.273851 4.870507 4.518935 13 N 2.485070 2.808387 3.785068 4.553886 4.553886 14 C 1.539114 2.486193 3.411729 4.518935 4.870507 15 H 2.184728 2.854020 3.369100 4.495847 5.082023 16 H 2.190271 3.451003 4.434565 5.588674 5.914745 17 H 3.359089 3.801773 4.695987 5.444628 5.444628 18 H 3.816256 3.699596 4.756041 5.082023 4.495847 19 H 3.367268 3.951170 5.214810 5.914745 5.588674 20 H 3.375073 3.259628 4.457139 4.812609 4.164623 21 H 4.439210 3.323927 3.820869 3.356214 2.144102 22 N 5.430347 3.939486 3.499535 2.273636 1.269147 23 C 6.196962 4.690216 3.916729 2.570562 2.188003 24 C 5.935293 4.494583 3.418594 2.188003 2.570562 25 N 4.825215 3.465108 2.259145 1.269147 2.273636 26 H 6.853918 5.465817 4.290481 3.180351 3.674303 27 H 7.271917 5.763432 5.020393 3.674303 3.180351 28 H 2.842543 2.113734 1.103181 2.144102 3.356214 29 H 1.116548 2.209846 2.861806 4.164623 4.812609 6 7 8 9 10 6 C 0.000000 7 C 1.337795 0.000000 8 C 2.570869 1.508690 0.000000 9 C 3.599120 2.323542 1.543119 0.000000 10 H 3.764251 2.676184 2.202348 1.117438 0.000000 11 H 4.613170 3.344087 2.238805 1.115337 1.805379 12 C 3.411729 2.486193 1.539114 2.487604 3.474041 13 N 3.785068 2.808387 2.485070 2.928386 3.987000 14 C 4.273851 3.072369 2.850539 2.487604 3.474041 15 H 4.756041 3.699596 3.816256 3.468771 4.344646 16 H 5.214810 3.951170 3.367268 2.737991 3.732642 17 H 4.695987 3.801773 3.359089 3.773679 4.872090 18 H 3.369100 2.854020 2.184728 3.468771 4.344646 19 H 4.434565 3.451003 2.190271 2.737991 3.732642 20 H 2.861806 2.209846 1.116548 2.226035 2.511476 21 H 1.103181 2.113734 2.842543 4.122889 4.270649 22 N 2.259145 3.465108 4.825215 5.714149 5.725437 23 C 3.418594 4.494583 5.935293 6.680878 6.656115 24 C 3.916729 4.690216 6.196962 6.680878 6.656115 25 N 3.499535 3.939486 5.430347 5.714149 5.725437 26 H 5.020393 5.763432 7.271917 7.686856 7.639534 27 H 4.290481 5.465817 6.853918 7.686856 7.639534 28 H 3.820869 3.323927 4.439210 4.122889 4.270649 29 H 4.457139 3.259628 3.375073 2.226035 2.511476 11 12 13 14 15 11 H 0.000000 12 C 2.713532 0.000000 13 N 3.205311 1.451849 0.000000 14 C 2.713532 2.437847 1.451849 0.000000 15 H 3.758944 3.369302 2.087448 1.115528 0.000000 16 H 2.494147 2.827838 2.100926 1.115194 1.795305 17 H 3.824156 2.031237 1.020207 2.031237 2.426199 18 H 3.758944 1.115528 2.087448 3.369302 4.146196 19 H 2.494147 1.115194 2.100926 2.827838 3.835150 20 H 2.720967 2.229807 3.464978 3.930006 4.924462 21 H 5.026372 3.603228 4.285764 4.998624 5.589653 22 N 6.781927 5.536273 5.643350 6.087466 6.262788 23 C 7.771183 6.609403 6.527407 6.852857 6.854095 24 C 7.771183 6.852857 6.527407 6.609403 6.434631 25 N 6.781927 6.087466 5.643350 5.536273 5.322206 26 H 8.770775 7.898062 7.483518 7.502240 7.218646 27 H 8.770775 7.502240 7.483518 7.898062 7.904196 28 H 5.026372 4.998624 4.285764 3.603228 3.290896 29 H 2.720967 3.930006 3.464978 2.229807 2.537403 16 17 18 19 20 16 H 0.000000 17 H 2.300687 0.000000 18 H 3.835150 2.426199 0.000000 19 H 2.770071 2.300687 1.795305 0.000000 20 H 4.323832 4.235105 2.537403 2.606798 0.000000 21 H 5.849872 5.104571 3.290896 4.536768 2.743241 22 N 7.138072 6.470287 5.322206 6.608482 5.055327 23 C 7.940188 7.326488 6.434631 7.702111 6.250431 24 C 7.702111 7.326488 6.854095 7.940188 6.696519 25 N 6.608482 6.470287 6.262788 7.138072 6.070138 26 H 8.590825 8.245039 7.904196 8.984919 7.792351 27 H 8.984919 8.245039 7.218646 8.590825 7.069567 28 H 4.536768 5.104571 5.589653 5.849872 5.355091 29 H 2.606798 4.235105 4.924462 4.323832 4.295965 21 22 23 24 25 21 H 0.000000 22 N 2.557855 0.000000 23 C 3.821041 1.265352 0.000000 24 C 4.606477 2.265906 1.344398 0.000000 25 N 4.413883 2.628104 2.265906 1.265352 0.000000 26 H 5.692891 3.271051 2.140091 1.103793 2.031814 27 H 4.483042 2.031814 1.103793 2.140091 3.271051 28 H 4.923603 4.413883 4.606477 3.821041 2.557855 29 H 5.355091 6.070138 6.696519 6.250431 5.055327 26 27 28 29 26 H 0.000000 27 H 2.500474 0.000000 28 H 4.483042 5.692891 0.000000 29 H 7.069567 7.792351 2.743241 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 -0.599870 -2.000895 1.180693 2 6 0 -0.408996 -0.594787 0.668273 3 6 0 -0.244516 0.539048 1.358967 4 6 0 -0.081172 1.688495 0.677045 5 6 0 -0.081172 1.688495 -0.677045 6 6 0 -0.244516 0.539048 -1.358967 7 6 0 -0.408996 -0.594787 -0.668273 8 6 0 -0.599870 -2.000895 -1.180693 9 6 0 -1.403023 -2.585810 0.000000 10 1 0 -2.449055 -2.192765 0.000000 11 1 0 -1.455147 -3.699928 0.000000 12 6 0 0.761446 -2.717993 -1.218924 13 7 0 1.524595 -2.518760 0.000000 14 6 0 0.761446 -2.717993 1.218924 15 1 0 1.366531 -2.332429 2.073098 16 1 0 0.616104 -3.811127 1.385036 17 1 0 2.328761 -3.146566 0.000000 18 1 0 1.366531 -2.332429 -2.073098 19 1 0 0.616104 -3.811127 -1.385036 20 1 0 -1.154754 -2.056882 -2.147983 21 1 0 -0.243283 0.511407 -2.461801 22 7 0 0.076111 2.774874 -1.314052 23 6 0 0.260368 3.849671 -0.672199 24 6 0 0.260368 3.849671 0.672199 25 7 0 0.076111 2.774874 1.314052 26 1 0 0.419772 4.776397 1.250237 27 1 0 0.419772 4.776397 -1.250237 28 1 0 -0.243283 0.511407 2.461801 29 1 0 -1.154754 -2.056882 2.147983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4907486 0.3805570 0.3480326 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 1091.0066814115 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 266 RedAO= T EigKep= 1.52D-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) = -667.391445092 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0063 ********************************************************************** 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 -- -14.31923 -14.31922 -14.31783 -10.21414 -10.21413 Alpha occ. eigenvalues -- -10.21055 -10.20975 -10.19895 -10.19821 -10.19805 Alpha occ. eigenvalues -- -10.19804 -10.18953 -10.17846 -10.17762 -10.17260 Alpha occ. eigenvalues -- -10.17260 -1.01911 -0.92941 -0.92880 -0.88329 Alpha occ. eigenvalues -- -0.82536 -0.77763 -0.75296 -0.74216 -0.66866 Alpha occ. eigenvalues -- -0.66163 -0.63695 -0.61745 -0.61372 -0.56477 Alpha occ. eigenvalues -- -0.53822 -0.51980 -0.50962 -0.50545 -0.46082 Alpha occ. eigenvalues -- -0.45465 -0.45098 -0.43958 -0.43763 -0.42964 Alpha occ. eigenvalues -- -0.42202 -0.40911 -0.39674 -0.39355 -0.36899 Alpha occ. eigenvalues -- -0.35535 -0.34907 -0.33498 -0.33349 -0.31755 Alpha occ. eigenvalues -- -0.31276 -0.28828 -0.25083 -0.23448 -0.22553 Alpha occ. eigenvalues -- -0.21644 Alpha virt. eigenvalues -- -0.05193 0.00175 0.03325 0.07079 0.10277 Alpha virt. eigenvalues -- 0.11485 0.12064 0.12556 0.13099 0.13594 Alpha virt. eigenvalues -- 0.14978 0.15978 0.16433 0.16555 0.17270 Alpha virt. eigenvalues -- 0.17824 0.18699 0.21297 0.22027 0.22077 Alpha virt. eigenvalues -- 0.22707 0.23998 0.24240 0.25485 0.28374 Alpha virt. eigenvalues -- 0.28417 0.31633 0.33556 0.33814 0.36973 Alpha virt. eigenvalues -- 0.39115 0.39668 0.42439 0.42532 0.49962 Alpha virt. eigenvalues -- 0.50616 0.50675 0.52429 0.52461 0.53782 Alpha virt. eigenvalues -- 0.54020 0.55504 0.57160 0.57269 0.57479 Alpha virt. eigenvalues -- 0.58795 0.58881 0.58967 0.61765 0.61918 Alpha virt. eigenvalues -- 0.62328 0.62950 0.63639 0.65291 0.66171 Alpha virt. eigenvalues -- 0.66842 0.68944 0.69254 0.71269 0.72569 Alpha virt. eigenvalues -- 0.73580 0.75127 0.76561 0.77092 0.78317 Alpha virt. eigenvalues -- 0.79493 0.80649 0.80844 0.82134 0.82664 Alpha virt. eigenvalues -- 0.83395 0.84674 0.85283 0.85298 0.86409 Alpha virt. eigenvalues -- 0.86982 0.87862 0.88022 0.89044 0.89427 Alpha virt. eigenvalues -- 0.91162 0.92272 0.93633 0.94178 0.95285 Alpha virt. eigenvalues -- 0.96300 0.96951 0.99294 1.02244 1.05378 Alpha virt. eigenvalues -- 1.05415 1.07759 1.11276 1.11709 1.14689 Alpha virt. eigenvalues -- 1.15519 1.20400 1.20490 1.21956 1.24684 Alpha virt. eigenvalues -- 1.26191 1.28989 1.29679 1.35103 1.35963 Alpha virt. eigenvalues -- 1.38818 1.40964 1.42305 1.44499 1.46127 Alpha virt. eigenvalues -- 1.48122 1.50701 1.52572 1.52996 1.53396 Alpha virt. eigenvalues -- 1.55928 1.58442 1.58514 1.62137 1.65819 Alpha virt. eigenvalues -- 1.66230 1.69944 1.72146 1.76182 1.77684 Alpha virt. eigenvalues -- 1.79485 1.81634 1.83433 1.85727 1.85874 Alpha virt. eigenvalues -- 1.87418 1.87819 1.87868 1.91325 1.91956 Alpha virt. eigenvalues -- 1.93974 1.95562 2.00636 2.00797 2.04023 Alpha virt. eigenvalues -- 2.05111 2.07889 2.09285 2.09637 2.10855 Alpha virt. eigenvalues -- 2.12423 2.14431 2.15655 2.15860 2.19413 Alpha virt. eigenvalues -- 2.21558 2.23656 2.25116 2.25924 2.26826 Alpha virt. eigenvalues -- 2.28186 2.34089 2.35925 2.36693 2.37203 Alpha virt. eigenvalues -- 2.39411 2.40741 2.41712 2.42561 2.45171 Alpha virt. eigenvalues -- 2.45557 2.47143 2.48246 2.49796 2.53452 Alpha virt. eigenvalues -- 2.54126 2.56174 2.58947 2.67520 2.68906 Alpha virt. eigenvalues -- 2.71216 2.73211 2.74696 2.76009 2.77364 Alpha virt. eigenvalues -- 2.81582 2.83453 2.85049 2.89911 2.90266 Alpha virt. eigenvalues -- 2.90995 2.94348 3.02911 3.04003 3.15367 Alpha virt. eigenvalues -- 3.17160 3.22512 3.66948 3.72898 3.96478 Alpha virt. eigenvalues -- 4.04583 4.12489 4.15382 4.23583 4.24529 Alpha virt. eigenvalues -- 4.30432 4.32441 4.37961 4.46772 4.48402 Alpha virt. eigenvalues -- 4.56875 4.64322 4.70564 4.75066 4.94247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213890 0.309823 -0.082275 0.008586 -0.000278 0.019024 2 C 0.309823 4.736057 0.475219 0.015139 -0.046115 -0.028549 3 C -0.082275 0.475219 5.425972 0.357207 -0.050619 -0.100221 4 C 0.008586 0.015139 0.357207 4.773356 0.397586 -0.050619 5 C -0.000278 -0.046115 -0.050619 0.397586 4.773356 0.357207 6 C 0.019024 -0.028549 -0.100221 -0.050619 0.357207 5.425972 7 C -0.071377 0.570625 -0.028549 -0.046115 0.015139 0.475219 8 C -0.058840 -0.071377 0.019024 -0.000278 0.008586 -0.082275 9 C 0.346893 -0.062394 0.004438 -0.000337 -0.000337 0.004438 10 H -0.033620 0.000303 -0.000041 -0.000022 -0.000022 -0.000041 11 H -0.033565 0.005944 -0.000103 0.000003 0.000003 -0.000103 12 C -0.011146 -0.015106 -0.000437 0.000087 -0.000214 0.000404 13 N -0.042419 0.003728 -0.000645 -0.000035 -0.000035 -0.000645 14 C 0.353407 -0.038340 0.000404 -0.000214 0.000087 -0.000437 15 H -0.023462 -0.006784 0.002321 -0.000047 0.000003 -0.000006 16 H -0.043276 0.006094 -0.000135 0.000005 -0.000001 0.000019 17 H 0.005559 0.000034 -0.000020 -0.000001 -0.000001 -0.000020 18 H 0.000154 -0.000474 -0.000006 0.000003 -0.000047 0.002321 19 H -0.002569 0.001333 0.000019 -0.000001 0.000005 -0.000135 20 H 0.004938 0.004571 -0.000245 0.000013 0.000048 -0.003329 21 H -0.000222 0.006186 0.000260 0.007172 -0.031279 0.331084 22 N 0.000002 0.000286 0.016395 -0.080305 0.428963 -0.091790 23 C 0.000001 0.000113 0.002191 -0.028185 -0.080897 0.006415 24 C 0.000002 -0.000305 0.006415 -0.080897 -0.028185 0.002191 25 N -0.000204 0.004848 -0.091790 0.428963 -0.080305 0.016395 26 H 0.000000 -0.000004 -0.000409 0.003254 0.001236 0.000080 27 H 0.000000 -0.000003 0.000080 0.001236 0.003254 -0.000409 28 H -0.008713 -0.042646 0.331084 -0.031279 0.007172 0.000260 29 H 0.365282 -0.033065 -0.003329 0.000048 0.000013 -0.000245 7 8 9 10 11 12 1 C -0.071377 -0.058840 0.346893 -0.033620 -0.033565 -0.011146 2 C 0.570625 -0.071377 -0.062394 0.000303 0.005944 -0.015106 3 C -0.028549 0.019024 0.004438 -0.000041 -0.000103 -0.000437 4 C -0.046115 -0.000278 -0.000337 -0.000022 0.000003 0.000087 5 C 0.015139 0.008586 -0.000337 -0.000022 0.000003 -0.000214 6 C 0.475219 -0.082275 0.004438 -0.000041 -0.000103 0.000404 7 C 4.736057 0.309823 -0.062394 0.000303 0.005944 -0.038340 8 C 0.309823 5.213890 0.346893 -0.033620 -0.033565 0.353407 9 C -0.062394 0.346893 5.166910 0.363728 0.354513 -0.047499 10 H 0.000303 -0.033620 0.363728 0.593838 -0.032177 0.005047 11 H 0.005944 -0.033565 0.354513 -0.032177 0.601528 -0.003671 12 C -0.038340 0.353407 -0.047499 0.005047 -0.003671 4.937751 13 N 0.003728 -0.042419 -0.010289 -0.000054 -0.001039 0.320903 14 C -0.015106 -0.011146 -0.047499 0.005047 -0.003671 -0.053942 15 H -0.000474 0.000154 0.005684 -0.000167 -0.000052 0.005343 16 H 0.001333 -0.002569 -0.011356 0.000066 0.005979 -0.000071 17 H 0.000034 0.005559 0.000024 0.000023 -0.000197 -0.037735 18 H -0.006784 -0.023462 0.005684 -0.000167 -0.000052 0.367435 19 H 0.006094 -0.043276 -0.011356 0.000066 0.005979 0.358345 20 H -0.033065 0.365282 -0.034362 -0.004774 0.000050 -0.033134 21 H -0.042646 -0.008713 0.000142 0.000003 -0.000004 0.000228 22 N 0.004848 -0.000204 0.000002 0.000000 0.000000 0.000002 23 C -0.000305 0.000002 0.000000 0.000000 0.000000 0.000000 24 C 0.000113 0.000001 0.000000 0.000000 0.000000 0.000000 25 N 0.000286 0.000002 0.000002 0.000000 0.000000 0.000000 26 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.006186 -0.000222 0.000142 0.000003 -0.000004 -0.000017 29 H 0.004571 0.004938 -0.034362 -0.004774 0.000050 0.000081 13 14 15 16 17 18 1 C -0.042419 0.353407 -0.023462 -0.043276 0.005559 0.000154 2 C 0.003728 -0.038340 -0.006784 0.006094 0.000034 -0.000474 3 C -0.000645 0.000404 0.002321 -0.000135 -0.000020 -0.000006 4 C -0.000035 -0.000214 -0.000047 0.000005 -0.000001 0.000003 5 C -0.000035 0.000087 0.000003 -0.000001 -0.000001 -0.000047 6 C -0.000645 -0.000437 -0.000006 0.000019 -0.000020 0.002321 7 C 0.003728 -0.015106 -0.000474 0.001333 0.000034 -0.006784 8 C -0.042419 -0.011146 0.000154 -0.002569 0.005559 -0.023462 9 C -0.010289 -0.047499 0.005684 -0.011356 0.000024 0.005684 10 H -0.000054 0.005047 -0.000167 0.000066 0.000023 -0.000167 11 H -0.001039 -0.003671 -0.000052 0.005979 -0.000197 -0.000052 12 C 0.320903 -0.053942 0.005343 -0.000071 -0.037735 0.367435 13 N 6.892783 0.320903 -0.044090 -0.061482 0.318153 -0.044090 14 C 0.320903 4.937751 0.367435 0.358345 -0.037735 0.005343 15 H -0.044090 0.367435 0.604635 -0.048066 -0.001689 -0.000129 16 H -0.061482 0.358345 -0.048066 0.684619 -0.006192 -0.000464 17 H 0.318153 -0.037735 -0.001689 -0.006192 0.460328 -0.001689 18 H -0.044090 0.005343 -0.000129 -0.000464 -0.001689 0.604635 19 H -0.061482 -0.000071 -0.000464 0.008495 -0.006192 -0.048066 20 H 0.003170 0.000081 0.000015 -0.000018 -0.000139 -0.002467 21 H 0.000023 -0.000017 0.000001 0.000000 0.000001 0.000412 22 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000023 0.000228 0.000412 -0.000036 0.000001 0.000001 29 H 0.003170 -0.033134 -0.002467 -0.000584 -0.000139 0.000015 19 20 21 22 23 24 1 C -0.002569 0.004938 -0.000222 0.000002 0.000001 0.000002 2 C 0.001333 0.004571 0.006186 0.000286 0.000113 -0.000305 3 C 0.000019 -0.000245 0.000260 0.016395 0.002191 0.006415 4 C -0.000001 0.000013 0.007172 -0.080305 -0.028185 -0.080897 5 C 0.000005 0.000048 -0.031279 0.428963 -0.080897 -0.028185 6 C -0.000135 -0.003329 0.331084 -0.091790 0.006415 0.002191 7 C 0.006094 -0.033065 -0.042646 0.004848 -0.000305 0.000113 8 C -0.043276 0.365282 -0.008713 -0.000204 0.000002 0.000001 9 C -0.011356 -0.034362 0.000142 0.000002 0.000000 0.000000 10 H 0.000066 -0.004774 0.000003 0.000000 0.000000 0.000000 11 H 0.005979 0.000050 -0.000004 0.000000 0.000000 0.000000 12 C 0.358345 -0.033134 0.000228 0.000002 0.000000 0.000000 13 N -0.061482 0.003170 0.000023 0.000000 0.000000 0.000000 14 C -0.000071 0.000081 -0.000017 0.000000 0.000000 0.000000 15 H -0.000464 0.000015 0.000001 0.000000 0.000000 0.000000 16 H 0.008495 -0.000018 0.000000 0.000000 0.000000 0.000000 17 H -0.006192 -0.000139 0.000001 0.000000 0.000000 0.000000 18 H -0.048066 -0.002467 0.000412 -0.000001 0.000000 0.000000 19 H 0.684619 -0.000584 -0.000036 0.000000 0.000000 0.000000 20 H -0.000584 0.596075 0.003326 0.000001 0.000000 0.000000 21 H -0.000036 0.003326 0.603649 0.001211 0.000317 0.000021 22 N 0.000000 0.000001 0.001211 6.783951 0.547778 -0.050062 23 C 0.000000 0.000000 0.000317 0.547778 4.834537 0.457976 24 C 0.000000 0.000000 0.000021 -0.050062 0.457976 4.834537 25 N 0.000000 0.000000 -0.000200 -0.057867 -0.050062 0.547778 26 H 0.000000 0.000000 -0.000002 0.004873 -0.067474 0.362243 27 H 0.000000 0.000000 -0.000064 -0.054912 0.362243 -0.067474 28 H 0.000000 0.000005 0.000036 -0.000200 0.000021 0.000317 29 H -0.000018 -0.000135 0.000005 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000204 0.000000 0.000000 -0.008713 0.365282 2 C 0.004848 -0.000004 -0.000003 -0.042646 -0.033065 3 C -0.091790 -0.000409 0.000080 0.331084 -0.003329 4 C 0.428963 0.003254 0.001236 -0.031279 0.000048 5 C -0.080305 0.001236 0.003254 0.007172 0.000013 6 C 0.016395 0.000080 -0.000409 0.000260 -0.000245 7 C 0.000286 -0.000003 -0.000004 0.006186 0.004571 8 C 0.000002 0.000000 0.000000 -0.000222 0.004938 9 C 0.000002 0.000000 0.000000 0.000142 -0.034362 10 H 0.000000 0.000000 0.000000 0.000003 -0.004774 11 H 0.000000 0.000000 0.000000 -0.000004 0.000050 12 C 0.000000 0.000000 0.000000 -0.000017 0.000081 13 N 0.000000 0.000000 0.000000 0.000023 0.003170 14 C 0.000002 0.000000 0.000000 0.000228 -0.033134 15 H -0.000001 0.000000 0.000000 0.000412 -0.002467 16 H 0.000000 0.000000 0.000000 -0.000036 -0.000584 17 H 0.000000 0.000000 0.000000 0.000001 -0.000139 18 H 0.000000 0.000000 0.000000 0.000001 0.000015 19 H 0.000000 0.000000 0.000000 0.000000 -0.000018 20 H 0.000000 0.000000 0.000000 0.000005 -0.000135 21 H -0.000200 -0.000002 -0.000064 0.000036 0.000005 22 N -0.057867 0.004873 -0.054912 -0.000200 0.000000 23 C -0.050062 -0.067474 0.362243 0.000021 0.000000 24 C 0.547778 0.362243 -0.067474 0.000317 0.000000 25 N 6.783951 -0.054912 0.004873 0.001211 0.000001 26 H -0.054912 0.619208 0.002384 -0.000064 0.000000 27 H 0.004873 0.002384 0.619208 -0.000002 0.000000 28 H 0.001211 -0.000064 -0.000002 0.603649 0.003326 29 H 0.000001 0.000000 0.000000 0.003326 0.596075 Mulliken charges: 1 1 C -0.215594 2 C 0.204861 3 C -0.282207 4 C 0.325674 5 C 0.325674 6 C -0.282207 7 C 0.204861 8 C -0.215594 9 C -0.277311 10 H 0.141057 11 H 0.128209 12 C -0.107721 13 N -0.557862 14 C -0.107721 15 H 0.141895 16 H 0.109294 17 H 0.302032 18 H 0.141895 19 H 0.109294 20 H 0.134679 21 H 0.129110 22 N -0.452971 23 C 0.015328 24 C 0.015328 25 N -0.452971 26 H 0.129589 27 H 0.129589 28 H 0.129110 29 H 0.134679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080915 2 C 0.204861 3 C -0.153097 4 C 0.325674 5 C 0.325674 6 C -0.153097 7 C 0.204861 8 C -0.080915 9 C -0.008045 12 C 0.143468 13 N -0.255831 14 C 0.143468 22 N -0.452971 23 C 0.144917 24 C 0.144917 25 N -0.452971 Electronic spatial extent (au): = 3304.7572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0798 Y= -2.4757 Z= 0.0000 Tot= 2.4770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.9987 YY= -81.3963 ZZ= -93.5768 XY= -1.1606 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3415 YY= 7.2610 ZZ= -4.9195 XY= -1.1606 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8290 YYY= 17.8565 ZZZ= 0.0000 XYY= 20.3153 XXY= -9.6308 XXZ= 0.0000 XZZ= 0.7183 YZZ= -19.3144 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.2949 YYYY= -3042.1940 ZZZZ= -741.4671 XXXY= -34.5555 XXXZ= 0.0000 YYYX= -30.1241 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -590.1037 XXZZ= -187.2673 YYZZ= -719.7311 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.0106 N-N= 1.091006681411D+03 E-N=-3.731692634753D+03 KE= 6.632100436337D+02 Symmetry A' KE= 3.795903015872D+02 Symmetry A" KE= 2.836197420465D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.001714902 -0.010326185 -0.008498716 2 6 0.052230852 -0.000583426 -0.048669261 3 6 0.049261655 -0.000781854 -0.062762794 4 6 -0.004016270 -0.000859720 -0.029443112 5 6 -0.015736968 -0.000741576 -0.025210400 6 6 -0.077998917 0.000500923 -0.016805010 7 6 -0.071274943 0.000661502 -0.004067444 8 6 -0.006932717 -0.010239017 -0.005375789 9 6 -0.005092646 -0.014832190 -0.013687923 10 1 -0.000969420 0.012106245 -0.003022309 11 1 0.003893325 -0.000431638 0.010792958 12 6 -0.024066338 0.011252093 -0.002948067 13 7 0.004877145 0.002603754 0.013432506 14 6 0.016826650 0.010839895 -0.017715808 15 1 -0.008935722 -0.004868285 -0.002123049 16 1 0.006956655 -0.006760141 0.002378588 17 1 0.001475685 -0.002013887 0.004142496 18 1 0.005429294 -0.005013083 -0.007310707 19 1 -0.003951295 -0.006650190 0.006317791 20 1 0.008951519 0.011835634 -0.002558614 21 1 0.011771013 -0.000321985 0.002797820 22 7 -0.078409689 0.001151573 0.071225248 23 6 -0.014348001 0.002251962 0.078916610 24 6 0.061493310 0.001487488 0.051527934 25 7 0.105829778 -0.000705546 0.004690598 26 1 -0.005867815 -0.000678945 -0.003181031 27 1 0.002468547 -0.000762975 -0.006191553 28 1 -0.007271378 -0.000130039 0.009674624 29 1 -0.008308210 0.012009611 0.003674415 ------------------------------------------------------------------- Cartesian Forces: Max 0.105829778 RMS 0.027126351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117688990 RMS 0.021009644 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00909 0.00956 0.01331 0.01674 0.01818 Eigenvalues --- 0.02103 0.02147 0.02833 0.02846 0.02853 Eigenvalues --- 0.02858 0.02893 0.02912 0.02986 0.03095 Eigenvalues --- 0.03182 0.03446 0.03449 0.03697 0.04178 Eigenvalues --- 0.04477 0.04948 0.05124 0.05558 0.05581 Eigenvalues --- 0.05647 0.06243 0.06716 0.07578 0.07864 Eigenvalues --- 0.08713 0.09383 0.09493 0.09688 0.10314 Eigenvalues --- 0.12028 0.13271 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17749 0.17977 0.22381 0.23162 Eigenvalues --- 0.24095 0.24391 0.24991 0.24997 0.25274 Eigenvalues --- 0.26030 0.26735 0.28594 0.29027 0.30691 Eigenvalues --- 0.31825 0.31916 0.31916 0.32022 0.32022 Eigenvalues --- 0.32041 0.32056 0.32056 0.33266 0.33266 Eigenvalues --- 0.33333 0.33333 0.34469 0.36808 0.44305 Eigenvalues --- 0.44554 0.50314 0.50868 0.54733 0.55540 Eigenvalues --- 0.56865 0.57265 0.69135 0.73906 0.77220 Eigenvalues --- 0.77284 RFO step: Lambda=-1.13821264D-01 EMin= 9.09234401D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.04808251 RMS(Int)= 0.00012546 Iteration 2 RMS(Cart)= 0.00012846 RMS(Int)= 0.00006737 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006737 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85101 0.00632 0.00000 0.01604 0.01605 2.86706 R2 2.91607 0.01183 0.00000 0.01309 0.01308 2.92915 R3 2.90850 0.00047 0.00000 0.00097 0.00097 2.90948 R4 2.10997 -0.01381 0.00000 -0.02388 -0.02388 2.08608 R5 2.52807 0.04756 0.00000 0.05050 0.05042 2.57849 R6 2.52570 0.07690 0.00000 0.09009 0.08997 2.61567 R7 2.54442 0.08134 0.00000 0.09174 0.09182 2.63624 R8 2.08471 -0.01028 0.00000 -0.01722 -0.01722 2.06749 R9 2.55886 0.09201 0.00000 0.11032 0.11063 2.66949 R10 2.39834 0.11769 0.00000 0.10138 0.10146 2.49980 R11 2.54442 0.08134 0.00000 0.09174 0.09182 2.63624 R12 2.39834 0.11769 0.00000 0.10138 0.10146 2.49980 R13 2.52807 0.04756 0.00000 0.05050 0.05042 2.57849 R14 2.08471 -0.01028 0.00000 -0.01722 -0.01722 2.06749 R15 2.85101 0.00632 0.00000 0.01604 0.01605 2.86706 R16 2.91607 0.01183 0.00000 0.01309 0.01308 2.92915 R17 2.90850 0.00047 0.00000 0.00097 0.00097 2.90948 R18 2.10997 -0.01381 0.00000 -0.02388 -0.02388 2.08608 R19 2.11165 -0.01251 0.00000 -0.02168 -0.02168 2.08998 R20 2.10768 -0.01147 0.00000 -0.01977 -0.01977 2.08791 R21 2.74360 0.01652 0.00000 0.02249 0.02247 2.76607 R22 2.10804 -0.01037 0.00000 -0.01789 -0.01789 2.09016 R23 2.10741 -0.00373 0.00000 -0.00642 -0.00642 2.10099 R24 2.74360 0.01652 0.00000 0.02249 0.02247 2.76607 R25 1.92791 -0.00395 0.00000 -0.00531 -0.00531 1.92261 R26 2.10804 -0.01037 0.00000 -0.01789 -0.01789 2.09016 R27 2.10741 -0.00373 0.00000 -0.00642 -0.00642 2.10099 R28 2.39117 0.07776 0.00000 0.06415 0.06407 2.45523 R29 2.54054 0.07983 0.00000 0.08544 0.08529 2.62583 R30 2.08587 -0.00658 0.00000 -0.01104 -0.01104 2.07482 R31 2.39117 0.07776 0.00000 0.06415 0.06407 2.45523 R32 2.08587 -0.00658 0.00000 -0.01104 -0.01104 2.07482 A1 1.73072 0.00577 0.00000 0.01032 0.01025 1.74097 A2 1.90792 0.00173 0.00000 0.00470 0.00468 1.91260 A3 1.98652 -0.00415 0.00000 -0.00501 -0.00508 1.98144 A4 1.87837 -0.00319 0.00000 -0.00079 -0.00078 1.87759 A5 1.96621 0.00333 0.00000 0.00892 0.00891 1.97512 A6 1.97651 -0.00249 0.00000 -0.01464 -0.01466 1.96185 A7 2.25249 0.00456 0.00000 0.00933 0.00941 2.26191 A8 1.91734 -0.00909 0.00000 -0.01302 -0.01292 1.90442 A9 2.11331 0.00453 0.00000 0.00369 0.00350 2.11682 A10 2.06800 0.00203 0.00000 0.00657 0.00661 2.07461 A11 2.08867 0.00563 0.00000 0.01489 0.01487 2.10354 A12 2.12652 -0.00766 0.00000 -0.02146 -0.02149 2.10503 A13 2.10187 -0.00656 0.00000 -0.01026 -0.01012 2.09175 A14 2.08470 0.01155 0.00000 0.01580 0.01553 2.10024 A15 2.09661 -0.00499 0.00000 -0.00554 -0.00541 2.09120 A16 2.10187 -0.00656 0.00000 -0.01026 -0.01012 2.09175 A17 2.09661 -0.00499 0.00000 -0.00554 -0.00541 2.09120 A18 2.08470 0.01155 0.00000 0.01580 0.01553 2.10024 A19 2.06800 0.00203 0.00000 0.00657 0.00661 2.07461 A20 2.12652 -0.00766 0.00000 -0.02146 -0.02149 2.10503 A21 2.08867 0.00563 0.00000 0.01489 0.01487 2.10354 A22 2.11331 0.00453 0.00000 0.00369 0.00350 2.11682 A23 1.91734 -0.00909 0.00000 -0.01302 -0.01292 1.90442 A24 2.25249 0.00456 0.00000 0.00933 0.00941 2.26191 A25 1.73072 0.00577 0.00000 0.01032 0.01025 1.74097 A26 1.90792 0.00173 0.00000 0.00470 0.00468 1.91260 A27 1.98652 -0.00415 0.00000 -0.00501 -0.00508 1.98144 A28 1.87837 -0.00319 0.00000 -0.00079 -0.00078 1.87759 A29 1.96621 0.00333 0.00000 0.00892 0.00891 1.97512 A30 1.97651 -0.00249 0.00000 -0.01464 -0.01466 1.96185 A31 1.74250 0.00765 0.00000 0.00591 0.00585 1.74835 A32 1.93252 -0.00096 0.00000 0.00032 0.00031 1.93284 A33 1.98554 -0.00351 0.00000 -0.00341 -0.00337 1.98217 A34 1.93252 -0.00096 0.00000 0.00032 0.00031 1.93284 A35 1.98554 -0.00351 0.00000 -0.00341 -0.00337 1.98217 A36 1.88347 0.00142 0.00000 0.00053 0.00052 1.88399 A37 1.96073 -0.00151 0.00000 -0.01268 -0.01265 1.94808 A38 1.91531 -0.00146 0.00000 -0.00005 -0.00004 1.91528 A39 1.92317 -0.00334 0.00000 -0.01351 -0.01343 1.90974 A40 1.88632 0.00335 0.00000 0.00597 0.00592 1.89224 A41 1.90506 0.00371 0.00000 0.02421 0.02412 1.92918 A42 1.87071 -0.00057 0.00000 -0.00306 -0.00322 1.86749 A43 1.99297 0.00074 0.00000 0.00992 0.00985 2.00282 A44 1.90698 -0.00225 0.00000 -0.00600 -0.00596 1.90101 A45 1.90698 -0.00225 0.00000 -0.00600 -0.00596 1.90101 A46 1.96073 -0.00151 0.00000 -0.01268 -0.01265 1.94808 A47 1.91531 -0.00146 0.00000 -0.00005 -0.00004 1.91528 A48 1.92317 -0.00334 0.00000 -0.01351 -0.01343 1.90974 A49 1.88632 0.00335 0.00000 0.00597 0.00592 1.89224 A50 1.90506 0.00371 0.00000 0.02421 0.02412 1.92918 A51 1.87071 -0.00057 0.00000 -0.00306 -0.00322 1.86749 A52 2.08350 -0.00244 0.00000 -0.00376 -0.00370 2.07979 A53 2.10279 0.00745 0.00000 0.00936 0.00918 2.11197 A54 2.05843 -0.00252 0.00000 -0.00139 -0.00130 2.05713 A55 2.12197 -0.00493 0.00000 -0.00798 -0.00788 2.11408 A56 2.10279 0.00745 0.00000 0.00936 0.00918 2.11197 A57 2.12197 -0.00493 0.00000 -0.00798 -0.00788 2.11408 A58 2.05843 -0.00252 0.00000 -0.00139 -0.00130 2.05713 A59 2.08350 -0.00244 0.00000 -0.00376 -0.00370 2.07979 D1 2.66151 0.00216 0.00000 0.00219 0.00214 2.66365 D2 -0.49016 0.00254 0.00000 0.00211 0.00206 -0.48810 D3 -1.65946 0.00175 0.00000 0.00741 0.00743 -1.65203 D4 1.47205 0.00213 0.00000 0.00734 0.00735 1.47940 D5 0.56977 -0.00341 0.00000 -0.01232 -0.01231 0.55746 D6 -2.58190 -0.00303 0.00000 -0.01240 -0.01238 -2.59429 D7 0.75829 0.00291 0.00000 0.00403 0.00398 0.76227 D8 -1.27886 0.00046 0.00000 0.00052 0.00050 -1.27836 D9 2.87970 0.00184 0.00000 0.00203 0.00200 2.88170 D10 -1.22706 -0.00039 0.00000 -0.00519 -0.00522 -1.23228 D11 3.01897 -0.00284 0.00000 -0.00870 -0.00871 3.01026 D12 0.89434 -0.00146 0.00000 -0.00718 -0.00720 0.88714 D13 2.86498 0.00286 0.00000 0.00806 0.00806 2.87304 D14 0.82782 0.00041 0.00000 0.00455 0.00458 0.83240 D15 -1.29681 0.00179 0.00000 0.00606 0.00608 -1.29072 D16 -0.80453 -0.00761 0.00000 -0.01321 -0.01319 -0.81773 D17 1.29439 -0.00536 0.00000 -0.01401 -0.01400 1.28040 D18 -2.93281 -0.00894 0.00000 -0.02588 -0.02588 -2.95869 D19 1.05881 -0.00171 0.00000 0.00030 0.00028 1.05909 D20 -3.12545 0.00054 0.00000 -0.00049 -0.00053 -3.12597 D21 -1.06946 -0.00304 0.00000 -0.01236 -0.01241 -1.08187 D22 -3.03937 -0.00152 0.00000 0.00108 0.00109 -3.03828 D23 -0.94044 0.00072 0.00000 0.00029 0.00029 -0.94015 D24 1.11554 -0.00286 0.00000 -0.01158 -0.01159 1.10395 D25 3.13337 0.00032 0.00000 0.00021 0.00021 3.13357 D26 -0.00566 0.00015 0.00000 -0.00072 -0.00074 -0.00639 D27 0.00284 -0.00003 0.00000 0.00036 0.00036 0.00321 D28 -3.13618 -0.00020 0.00000 -0.00057 -0.00058 -3.13676 D29 -3.13245 -0.00035 0.00000 0.00002 0.00002 -3.13244 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 3.13245 0.00035 0.00000 -0.00002 -0.00002 3.13244 D33 -0.00282 0.00005 0.00000 -0.00034 -0.00034 -0.00316 D34 3.14137 -0.00011 0.00000 -0.00101 -0.00101 3.14036 D35 3.13614 0.00024 0.00000 0.00067 0.00066 3.13680 D36 -0.00285 0.00008 0.00000 0.00000 -0.00001 -0.00287 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -3.13898 -0.00019 0.00000 -0.00071 -0.00070 -3.13968 D39 3.13898 0.00019 0.00000 0.00071 0.00070 3.13968 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.11328 0.00087 0.00000 0.00395 0.00394 3.11722 D42 -0.02572 0.00071 0.00000 0.00329 0.00327 -0.02245 D43 0.00282 -0.00005 0.00000 0.00034 0.00034 0.00316 D44 -3.13614 -0.00024 0.00000 -0.00067 -0.00066 -3.13680 D45 -3.14137 0.00011 0.00000 0.00101 0.00101 -3.14036 D46 0.00285 -0.00008 0.00000 0.00000 0.00001 0.00287 D47 0.02572 -0.00071 0.00000 -0.00329 -0.00327 0.02245 D48 -3.11328 -0.00087 0.00000 -0.00395 -0.00394 -3.11722 D49 -0.00284 0.00003 0.00000 -0.00036 -0.00036 -0.00321 D50 -3.13337 -0.00032 0.00000 -0.00021 -0.00021 -3.13357 D51 3.13618 0.00020 0.00000 0.00057 0.00058 3.13676 D52 0.00566 -0.00015 0.00000 0.00072 0.00074 0.00639 D53 0.49016 -0.00254 0.00000 -0.00211 -0.00206 0.48810 D54 -1.47205 -0.00213 0.00000 -0.00734 -0.00735 -1.47940 D55 2.58190 0.00303 0.00000 0.01240 0.01238 2.59429 D56 -2.66151 -0.00216 0.00000 -0.00219 -0.00214 -2.66365 D57 1.65946 -0.00175 0.00000 -0.00741 -0.00743 1.65203 D58 -0.56977 0.00341 0.00000 0.01232 0.01231 -0.55746 D59 -0.75829 -0.00291 0.00000 -0.00403 -0.00398 -0.76227 D60 1.27886 -0.00046 0.00000 -0.00052 -0.00050 1.27836 D61 -2.87970 -0.00184 0.00000 -0.00203 -0.00200 -2.88170 D62 1.22706 0.00039 0.00000 0.00519 0.00522 1.23228 D63 -3.01897 0.00284 0.00000 0.00870 0.00871 -3.01026 D64 -0.89434 0.00146 0.00000 0.00718 0.00720 -0.88714 D65 -2.86498 -0.00286 0.00000 -0.00806 -0.00806 -2.87304 D66 -0.82782 -0.00041 0.00000 -0.00455 -0.00458 -0.83240 D67 1.29681 -0.00179 0.00000 -0.00606 -0.00608 1.29072 D68 0.80453 0.00761 0.00000 0.01321 0.01319 0.81773 D69 -1.29439 0.00536 0.00000 0.01401 0.01400 -1.28040 D70 2.93281 0.00894 0.00000 0.02588 0.02588 2.95869 D71 -1.05881 0.00171 0.00000 -0.00030 -0.00028 -1.05909 D72 3.12545 -0.00054 0.00000 0.00049 0.00053 3.12597 D73 1.06946 0.00304 0.00000 0.01236 0.01241 1.08187 D74 3.03937 0.00152 0.00000 -0.00108 -0.00109 3.03828 D75 0.94044 -0.00072 0.00000 -0.00029 -0.00029 0.94015 D76 -1.11554 0.00286 0.00000 0.01158 0.01159 -1.10395 D77 0.81678 0.00473 0.00000 0.01176 0.01174 0.82852 D78 2.95807 0.00061 0.00000 0.00638 0.00633 2.96440 D79 2.93241 0.00422 0.00000 0.00776 0.00771 2.94011 D80 -1.20949 0.00010 0.00000 0.00238 0.00230 -1.20719 D81 -1.32176 0.00737 0.00000 0.02035 0.02048 -1.30128 D82 0.81953 0.00325 0.00000 0.01497 0.01507 0.83460 D83 -0.81678 -0.00473 0.00000 -0.01176 -0.01174 -0.82852 D84 -2.93241 -0.00422 0.00000 -0.00776 -0.00771 -2.94011 D85 1.32176 -0.00737 0.00000 -0.02035 -0.02048 1.30128 D86 -2.95807 -0.00061 0.00000 -0.00638 -0.00633 -2.96440 D87 1.20949 -0.00010 0.00000 -0.00238 -0.00230 1.20719 D88 -0.81953 -0.00325 0.00000 -0.01497 -0.01507 -0.83460 D89 -0.02581 0.00052 0.00000 0.00307 0.00309 -0.02272 D90 3.11524 0.00077 0.00000 0.00412 0.00413 3.11937 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 3.14104 0.00025 0.00000 0.00109 0.00108 -3.14107 D93 -3.14104 -0.00025 0.00000 -0.00109 -0.00108 3.14107 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 0.02581 -0.00052 0.00000 -0.00307 -0.00309 0.02272 D96 -3.11524 -0.00077 0.00000 -0.00412 -0.00413 -3.11937 Item Value Threshold Converged? Maximum Force 0.117689 0.000450 NO RMS Force 0.021010 0.000300 NO Maximum Displacement 0.216670 0.001800 NO RMS Displacement 0.048075 0.001200 NO Predicted change in Energy=-5.877357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007010 0.003781 -0.043690 2 6 0 0.012570 0.001662 1.473365 3 6 0 1.075090 0.000067 2.329431 4 6 0 0.833072 0.008045 3.703292 5 6 0 -0.495519 0.021437 4.183088 6 6 0 -1.559527 0.026624 3.280874 7 6 0 -1.289235 0.014784 1.943487 8 6 0 -2.243351 0.026323 0.763922 9 6 0 -1.367020 -0.698007 -0.289652 10 1 0 -1.296615 -1.778530 -0.064535 11 1 0 -1.739516 -0.589384 -1.324153 12 6 0 -2.449747 1.473699 0.281263 13 7 0 -1.177561 2.186441 0.154462 14 6 0 -0.130822 1.450325 -0.556174 15 1 0 0.828847 1.981050 -0.412151 16 1 0 -0.335253 1.439125 -1.648955 17 1 0 -1.340738 3.070410 -0.322059 18 1 0 -3.086352 2.020515 1.001751 19 1 0 -2.990872 1.465894 -0.689928 20 1 0 -3.197963 -0.490606 0.964208 21 1 0 -2.593301 0.041487 3.638745 22 7 0 -0.724271 0.031194 5.485959 23 6 0 0.283587 0.053730 6.305578 24 6 0 1.590448 0.040557 5.833630 25 7 0 1.841556 0.005331 4.559359 26 1 0 2.443610 0.059062 6.524472 27 1 0 0.069114 0.082997 7.381977 28 1 0 2.099068 -0.005811 1.944183 29 1 0 0.845923 -0.531368 -0.496166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517183 0.000000 3 C 2.608191 1.364478 0.000000 4 C 3.840005 2.376098 1.395038 0.000000 5 C 4.254951 2.757018 2.429673 1.412634 0.000000 6 C 3.669272 2.395663 2.801277 2.429673 1.395038 7 C 2.364973 1.384154 2.395663 2.757018 2.376098 8 C 2.377807 2.364973 3.669272 4.254951 3.840005 9 C 1.550042 2.345428 3.648397 4.613298 4.613298 10 H 2.200034 2.692245 3.810442 4.682301 4.682301 11 H 2.234503 3.353393 4.649531 5.678938 5.678938 12 C 2.869358 3.106606 4.334865 4.963398 4.599164 13 N 2.484645 2.815879 3.819052 4.624094 4.624094 14 C 1.539629 2.497641 3.447345 4.599164 4.963398 15 H 2.178076 2.852973 3.391342 4.563950 5.168195 16 H 2.178264 3.454875 4.459542 5.662113 6.004020 17 H 3.355672 3.804235 4.721613 5.505177 5.505177 18 H 3.826553 3.728472 4.812748 5.168195 4.563950 19 H 3.385089 3.980512 5.272307 6.004020 5.662113 20 H 3.382670 3.287718 4.512602 4.899029 4.233980 21 H 4.500072 3.388365 3.895268 3.427144 2.167349 22 N 5.576042 4.079795 3.633502 2.367225 1.322837 23 C 6.356111 4.840088 4.054516 2.660058 2.261197 24 C 6.090658 4.637146 3.542124 2.261197 2.660058 25 N 4.960369 3.587278 2.357981 1.322837 2.367225 26 H 7.010660 5.605973 4.413014 3.248921 3.757921 27 H 7.426480 5.909443 5.152386 3.757921 3.248921 28 H 2.896083 2.138972 1.094066 2.167349 3.427144 29 H 1.103909 2.204008 2.884257 4.233980 4.899029 6 7 8 9 10 6 C 0.000000 7 C 1.364478 0.000000 8 C 2.608191 1.517183 0.000000 9 C 3.648397 2.345428 1.550042 0.000000 10 H 3.810442 2.692245 2.200034 1.105968 0.000000 11 H 4.649531 3.353393 2.234503 1.104873 1.787978 12 C 3.447345 2.497641 1.539629 2.492900 3.467894 13 N 3.819052 2.815879 2.484645 2.924581 3.972799 14 C 4.334865 3.106606 2.869358 2.492900 3.467894 15 H 4.812748 3.728472 3.826553 3.466149 4.332767 16 H 5.272307 3.980512 3.385089 2.734883 3.713208 17 H 4.721613 3.804235 3.355672 3.768648 4.855975 18 H 3.391342 2.852973 2.178076 3.466149 4.332767 19 H 4.459542 3.454875 2.178264 2.734883 3.713208 20 H 2.884257 2.204008 1.103909 2.228796 2.516384 21 H 1.094066 2.138972 2.896083 4.181258 4.325291 22 N 2.357981 3.587278 4.960369 5.856837 5.866061 23 C 3.542124 4.637146 6.090658 6.840078 6.814144 24 C 4.054516 4.840088 6.356111 6.840078 6.814144 25 N 3.633502 4.079795 5.576042 5.856837 5.866061 26 H 5.152386 5.909443 7.426480 7.843872 7.796220 27 H 4.413014 5.605973 7.010660 7.843872 7.796220 28 H 3.895268 3.388365 4.500072 4.181258 4.325291 29 H 4.512602 3.287718 3.382670 2.228796 2.516384 11 12 13 14 15 11 H 0.000000 12 C 2.708893 0.000000 13 N 3.194887 1.463740 0.000000 14 C 2.708893 2.465615 1.463740 0.000000 15 H 3.746381 3.389307 2.094973 1.106064 0.000000 16 H 2.488434 2.863219 2.126095 1.111796 1.782834 17 H 3.815405 2.035530 1.017399 2.035530 2.429387 18 H 3.746381 1.106064 2.094973 3.389307 4.162867 19 H 2.488434 1.111796 2.126095 2.863219 3.864299 20 H 2.715405 2.210144 3.450260 3.935242 4.921245 21 H 5.075165 3.653016 4.329592 5.064185 5.646482 22 N 6.913282 5.669828 5.768485 6.234861 6.403266 23 C 7.919554 6.766077 6.672304 7.014688 7.009975 24 C 7.919554 7.014688 6.672304 6.766077 6.584476 25 N 6.913282 6.234861 5.768485 5.669828 5.444718 26 H 8.917395 8.057530 7.629918 7.661518 7.376871 27 H 8.917395 7.661518 7.629918 8.057530 8.057805 28 H 5.075165 5.064185 4.329592 3.653016 3.333675 29 H 2.715405 3.935242 3.450260 2.210144 2.513881 16 17 18 19 20 16 H 0.000000 17 H 2.330825 0.000000 18 H 3.864299 2.429387 0.000000 19 H 2.823609 2.330825 1.782834 0.000000 20 H 4.329849 4.217180 2.513881 2.570397 0.000000 21 H 5.917089 5.141133 3.333675 4.574320 2.793186 22 N 7.282899 6.584067 5.444718 6.733307 5.180508 23 C 8.097956 7.460855 6.584476 7.851968 6.399041 24 C 7.851968 7.460855 7.009975 8.097956 6.849984 25 N 6.733307 6.584067 6.403266 7.282899 6.210299 26 H 8.742515 8.382391 8.057805 9.141134 7.940152 27 H 9.141134 8.382391 7.376871 8.742515 7.224304 28 H 4.574320 5.141133 5.646482 5.917089 5.408689 29 H 2.570397 4.217180 4.921245 4.329849 4.299695 21 22 23 24 25 21 H 0.000000 22 N 2.627847 0.000000 23 C 3.922835 1.299254 0.000000 24 C 4.724540 2.340703 1.389530 0.000000 25 N 4.529546 2.728136 2.340703 1.299254 0.000000 26 H 5.805015 3.333880 2.171092 1.097948 2.055973 27 H 4.593687 2.055973 1.097948 2.171092 3.333880 28 H 4.989198 4.529546 4.724540 3.922835 2.627847 29 H 5.408689 6.210299 6.849984 6.399041 5.180508 26 27 28 29 26 H 0.000000 27 H 2.524701 0.000000 28 H 4.593687 5.805015 0.000000 29 H 7.224304 7.940152 2.793186 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 -0.597247 -2.054359 1.188904 2 6 0 -0.410262 -0.633076 0.692077 3 6 0 -0.247583 0.521600 1.400639 4 6 0 -0.082661 1.720287 0.706317 5 6 0 -0.082661 1.720287 -0.706317 6 6 0 -0.247583 0.521600 -1.400639 7 6 0 -0.410262 -0.633076 -0.692077 8 6 0 -0.597247 -2.054359 -1.188904 9 6 0 -1.397498 -2.644898 0.000000 10 1 0 -2.436305 -2.265365 0.000000 11 1 0 -1.438477 -3.749011 0.000000 12 6 0 0.765668 -2.769196 -1.232808 13 7 0 1.525766 -2.557134 0.000000 14 6 0 0.765668 -2.769196 1.232808 15 1 0 1.361884 -2.384830 2.081433 16 1 0 0.607949 -3.855094 1.411804 17 1 0 2.333595 -3.175610 0.000000 18 1 0 1.361884 -2.384830 -2.081433 19 1 0 0.607949 -3.855094 -1.411804 20 1 0 -1.136846 -2.117877 -2.149847 21 1 0 -0.245096 0.506588 -2.494599 22 7 0 0.075952 2.856994 -1.364068 23 6 0 0.255030 3.956096 -0.694765 24 6 0 0.255030 3.956096 0.694765 25 7 0 0.075952 2.856994 1.364068 26 1 0 0.405687 4.883803 1.262351 27 1 0 0.405687 4.883803 -1.262351 28 1 0 -0.245096 0.506588 2.494599 29 1 0 -1.136846 -2.117877 2.149847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4454851 0.3644007 0.3320086 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 1070.3605561898 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 266 RedAO= T EigKep= 2.01D-04 NBF= 143 123 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 143 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/179461/Gau-5736.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001119 Ang= -0.13 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") 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. 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) = -667.446944779 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0086 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.003551828 -0.006599985 -0.000530815 2 6 0.027036281 -0.000354513 -0.014160107 3 6 0.015304620 -0.000322128 -0.024091356 4 6 -0.008212742 -0.000229488 -0.006756732 5 6 0.001995611 -0.000332387 -0.010443289 6 6 -0.027167986 0.000105992 -0.008753166 7 6 -0.029846543 0.000218861 0.006382065 8 6 0.002274896 -0.006658718 -0.002635028 9 6 -0.001938867 -0.007317948 -0.005164609 10 1 -0.000410345 0.005837624 -0.001299218 11 1 0.001866686 0.000500425 0.005155027 12 6 -0.012609681 0.007406815 -0.004151619 13 7 0.002727141 -0.001913136 0.007605058 14 6 0.007177826 0.007207358 -0.011297509 15 1 -0.005168329 -0.001520078 -0.000368746 16 1 0.004164835 -0.004545166 0.001537577 17 1 0.001029996 0.000487422 0.002838530 18 1 0.003712279 -0.001609594 -0.003575812 19 1 -0.002301907 -0.004479982 0.003872920 20 1 0.003399059 0.006634181 -0.001619924 21 1 0.005962626 -0.000239020 0.002513221 22 7 -0.033109231 0.001160212 0.026592920 23 6 -0.003974511 0.000460588 0.024139926 24 6 0.018487482 0.000234173 0.016028195 25 7 0.042474676 0.000398333 -0.000702799 26 1 -0.003705070 -0.000519319 -0.003039628 27 1 0.000898362 -0.000565721 -0.004702072 28 1 -0.002984485 -0.000148834 0.005744303 29 1 -0.003530851 0.006704034 0.000882684 ------------------------------------------------------------------- Cartesian Forces: Max 0.042474676 RMS 0.010567431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038089964 RMS 0.006905278 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.55D-02 DEPred=-5.88D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2912D-01 Trust test= 9.44D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00919 0.00966 0.01326 0.01676 0.01830 Eigenvalues --- 0.02102 0.02151 0.02835 0.02847 0.02854 Eigenvalues --- 0.02860 0.02893 0.02914 0.02988 0.03095 Eigenvalues --- 0.03179 0.03449 0.03478 0.03747 0.04240 Eigenvalues --- 0.04557 0.04959 0.05102 0.05567 0.05613 Eigenvalues --- 0.05664 0.06290 0.06695 0.07583 0.07873 Eigenvalues --- 0.08672 0.09240 0.09356 0.09575 0.10194 Eigenvalues --- 0.12006 0.13409 0.15958 0.16000 0.16000 Eigenvalues --- 0.16007 0.17656 0.17903 0.22378 0.23198 Eigenvalues --- 0.24085 0.24202 0.24991 0.24998 0.25313 Eigenvalues --- 0.26045 0.26780 0.28588 0.29097 0.30788 Eigenvalues --- 0.31801 0.31891 0.31916 0.31991 0.32022 Eigenvalues --- 0.32038 0.32055 0.32056 0.33197 0.33266 Eigenvalues --- 0.33332 0.33333 0.34478 0.36819 0.44307 Eigenvalues --- 0.45061 0.50611 0.51107 0.55072 0.55584 Eigenvalues --- 0.56880 0.60725 0.69636 0.73907 0.77230 Eigenvalues --- 0.78529 RFO step: Lambda=-7.30513858D-03 EMin= 9.18733330D-03 Quartic linear search produced a step of 0.61004. Iteration 1 RMS(Cart)= 0.03401334 RMS(Int)= 0.00071286 Iteration 2 RMS(Cart)= 0.00081171 RMS(Int)= 0.00022300 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00022300 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86706 0.00189 0.00979 0.00461 0.01431 2.88137 R2 2.92915 0.00325 0.00798 -0.00760 0.00049 2.92964 R3 2.90948 0.00120 0.00059 0.00599 0.00658 2.91605 R4 2.08608 -0.00634 -0.01457 -0.01120 -0.02577 2.06032 R5 2.57849 0.01118 0.03076 -0.01125 0.01949 2.59798 R6 2.61567 0.02965 0.05488 0.02025 0.07479 2.69047 R7 2.63624 0.02431 0.05601 -0.00486 0.05117 2.68741 R8 2.06749 -0.00482 -0.01051 -0.00832 -0.01883 2.04865 R9 2.66949 0.02783 0.06749 -0.00419 0.06338 2.73287 R10 2.49980 0.03809 0.06189 -0.00173 0.06018 2.55998 R11 2.63624 0.02431 0.05601 -0.00486 0.05117 2.68741 R12 2.49980 0.03809 0.06189 -0.00173 0.06018 2.55998 R13 2.57849 0.01118 0.03076 -0.01125 0.01949 2.59798 R14 2.06749 -0.00482 -0.01051 -0.00832 -0.01883 2.04865 R15 2.86706 0.00189 0.00979 0.00461 0.01431 2.88137 R16 2.92915 0.00325 0.00798 -0.00760 0.00049 2.92964 R17 2.90948 0.00120 0.00059 0.00599 0.00658 2.91605 R18 2.08608 -0.00634 -0.01457 -0.01120 -0.02577 2.06032 R19 2.08998 -0.00599 -0.01322 -0.01142 -0.02464 2.06534 R20 2.08791 -0.00541 -0.01206 -0.00996 -0.02202 2.06589 R21 2.76607 0.00637 0.01371 0.00173 0.01558 2.78165 R22 2.09016 -0.00526 -0.01091 -0.01084 -0.02175 2.06840 R23 2.10099 -0.00223 -0.00392 -0.00555 -0.00947 2.09152 R24 2.76607 0.00637 0.01371 0.00173 0.01558 2.78165 R25 1.92261 -0.00107 -0.00324 0.00055 -0.00269 1.91991 R26 2.09016 -0.00526 -0.01091 -0.01084 -0.02175 2.06840 R27 2.10099 -0.00223 -0.00392 -0.00555 -0.00947 2.09152 R28 2.45523 0.02387 0.03908 -0.00392 0.03514 2.49038 R29 2.62583 0.02717 0.05203 0.00435 0.05635 2.68218 R30 2.07482 -0.00480 -0.00674 -0.01346 -0.02020 2.05462 R31 2.45523 0.02387 0.03908 -0.00392 0.03514 2.49038 R32 2.07482 -0.00480 -0.00674 -0.01346 -0.02020 2.05462 A1 1.74097 0.00258 0.00625 0.01275 0.01883 1.75981 A2 1.91260 0.00123 0.00285 0.01155 0.01420 1.92680 A3 1.98144 -0.00179 -0.00310 0.00702 0.00331 1.98475 A4 1.87759 -0.00093 -0.00048 0.00560 0.00483 1.88242 A5 1.97512 0.00167 0.00544 0.01351 0.01872 1.99384 A6 1.96185 -0.00218 -0.00894 -0.04320 -0.05195 1.90990 A7 2.26191 0.00252 0.00574 0.00945 0.01507 2.27698 A8 1.90442 -0.00388 -0.00788 -0.01068 -0.01831 1.88611 A9 2.11682 0.00136 0.00214 0.00124 0.00325 2.12007 A10 2.07461 -0.00032 0.00404 -0.00629 -0.00221 2.07240 A11 2.10354 0.00463 0.00907 0.02998 0.03902 2.14256 A12 2.10503 -0.00431 -0.01311 -0.02368 -0.03682 2.06821 A13 2.09175 -0.00104 -0.00617 0.00504 -0.00104 2.09071 A14 2.10024 -0.00093 0.00948 -0.02674 -0.01735 2.08289 A15 2.09120 0.00197 -0.00330 0.02171 0.01838 2.10958 A16 2.09175 -0.00104 -0.00617 0.00504 -0.00104 2.09071 A17 2.09120 0.00197 -0.00330 0.02171 0.01838 2.10958 A18 2.10024 -0.00093 0.00948 -0.02674 -0.01735 2.08289 A19 2.07461 -0.00032 0.00404 -0.00629 -0.00221 2.07240 A20 2.10503 -0.00431 -0.01311 -0.02368 -0.03682 2.06821 A21 2.10354 0.00463 0.00907 0.02998 0.03902 2.14256 A22 2.11682 0.00136 0.00214 0.00124 0.00325 2.12007 A23 1.90442 -0.00388 -0.00788 -0.01068 -0.01831 1.88611 A24 2.26191 0.00252 0.00574 0.00945 0.01507 2.27698 A25 1.74097 0.00258 0.00625 0.01275 0.01883 1.75981 A26 1.91260 0.00123 0.00285 0.01155 0.01420 1.92680 A27 1.98144 -0.00179 -0.00310 0.00702 0.00331 1.98475 A28 1.87759 -0.00093 -0.00048 0.00560 0.00483 1.88242 A29 1.97512 0.00167 0.00544 0.01351 0.01872 1.99384 A30 1.96185 -0.00218 -0.00894 -0.04320 -0.05195 1.90990 A31 1.74835 0.00259 0.00357 -0.01220 -0.00880 1.73955 A32 1.93284 -0.00016 0.00019 0.00810 0.00834 1.94117 A33 1.98217 -0.00147 -0.00206 -0.00612 -0.00825 1.97392 A34 1.93284 -0.00016 0.00019 0.00810 0.00834 1.94117 A35 1.98217 -0.00147 -0.00206 -0.00612 -0.00825 1.97392 A36 1.88399 0.00072 0.00031 0.00765 0.00799 1.89197 A37 1.94808 -0.00117 -0.00771 -0.02704 -0.03445 1.91364 A38 1.91528 0.00007 -0.00002 0.00395 0.00315 1.91843 A39 1.90974 -0.00245 -0.00819 -0.02014 -0.02768 1.88206 A40 1.89224 0.00061 0.00361 -0.01986 -0.01666 1.87558 A41 1.92918 0.00319 0.01472 0.06240 0.07669 2.00588 A42 1.86749 -0.00017 -0.00196 0.00187 -0.00044 1.86705 A43 2.00282 0.00015 0.00601 0.00925 0.01449 2.01731 A44 1.90101 -0.00085 -0.00364 0.01435 0.01047 1.91148 A45 1.90101 -0.00085 -0.00364 0.01435 0.01047 1.91148 A46 1.94808 -0.00117 -0.00771 -0.02704 -0.03445 1.91364 A47 1.91528 0.00007 -0.00002 0.00395 0.00315 1.91843 A48 1.90974 -0.00245 -0.00819 -0.02014 -0.02768 1.88206 A49 1.89224 0.00061 0.00361 -0.01986 -0.01666 1.87558 A50 1.92918 0.00319 0.01472 0.06240 0.07669 2.00588 A51 1.86749 -0.00017 -0.00196 0.00187 -0.00044 1.86705 A52 2.07979 -0.00731 -0.00226 -0.04232 -0.04460 2.03520 A53 2.11197 0.00535 0.00560 0.02090 0.02642 2.13840 A54 2.05713 -0.00272 -0.00079 -0.01377 -0.01453 2.04260 A55 2.11408 -0.00263 -0.00481 -0.00713 -0.01191 2.10217 A56 2.11197 0.00535 0.00560 0.02090 0.02642 2.13840 A57 2.11408 -0.00263 -0.00481 -0.00713 -0.01191 2.10217 A58 2.05713 -0.00272 -0.00079 -0.01377 -0.01453 2.04260 A59 2.07979 -0.00731 -0.00226 -0.04232 -0.04460 2.03520 D1 2.66365 0.00062 0.00130 -0.00803 -0.00685 2.65681 D2 -0.48810 0.00069 0.00126 -0.00630 -0.00518 -0.49327 D3 -1.65203 0.00118 0.00453 0.00792 0.01254 -1.63950 D4 1.47940 0.00125 0.00449 0.00964 0.01420 1.49361 D5 0.55746 -0.00210 -0.00751 -0.03498 -0.04259 0.51487 D6 -2.59429 -0.00204 -0.00755 -0.03326 -0.04092 -2.63521 D7 0.76227 0.00153 0.00243 0.00791 0.01024 0.77251 D8 -1.27836 0.00044 0.00030 0.00178 0.00203 -1.27633 D9 2.88170 0.00068 0.00122 -0.00987 -0.00868 2.87302 D10 -1.23228 -0.00062 -0.00319 -0.01207 -0.01540 -1.24768 D11 3.01026 -0.00170 -0.00531 -0.01820 -0.02361 2.98665 D12 0.88714 -0.00147 -0.00439 -0.02985 -0.03432 0.85282 D13 2.87304 0.00173 0.00492 0.03003 0.03507 2.90811 D14 0.83240 0.00064 0.00279 0.02390 0.02686 0.85926 D15 -1.29072 0.00088 0.00371 0.01225 0.01615 -1.27457 D16 -0.81773 -0.00323 -0.00805 -0.00286 -0.01124 -0.82897 D17 1.28040 -0.00318 -0.00854 -0.04260 -0.05127 1.22913 D18 -2.95869 -0.00478 -0.01579 -0.04981 -0.06590 -3.02458 D19 1.05909 -0.00015 0.00017 0.01959 0.01945 1.07854 D20 -3.12597 -0.00010 -0.00032 -0.02015 -0.02058 3.13663 D21 -1.08187 -0.00170 -0.00757 -0.02735 -0.03521 -1.11708 D22 -3.03828 -0.00018 0.00067 0.01160 0.01213 -3.02615 D23 -0.94015 -0.00012 0.00018 -0.02815 -0.02790 -0.96805 D24 1.10395 -0.00173 -0.00707 -0.03535 -0.04253 1.06142 D25 3.13357 0.00009 0.00013 0.00363 0.00378 3.13735 D26 -0.00639 -0.00008 -0.00045 -0.00316 -0.00374 -0.01014 D27 0.00321 0.00005 0.00022 0.00177 0.00201 0.00522 D28 -3.13676 -0.00013 -0.00035 -0.00501 -0.00551 3.14092 D29 -3.13244 -0.00007 0.00001 -0.00162 -0.00159 -3.13402 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 3.13244 0.00007 -0.00001 0.00162 0.00159 3.13402 D33 -0.00316 -0.00004 -0.00021 -0.00175 -0.00197 -0.00513 D34 3.14036 -0.00020 -0.00062 -0.00777 -0.00831 3.13205 D35 3.13680 0.00014 0.00040 0.00509 0.00530 -3.14108 D36 -0.00287 -0.00001 -0.00001 -0.00093 -0.00103 -0.00390 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -3.13968 -0.00015 -0.00043 -0.00593 -0.00639 3.13711 D39 3.13968 0.00015 0.00043 0.00593 0.00639 -3.13711 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.11722 0.00066 0.00240 0.02078 0.02313 3.14035 D42 -0.02245 0.00051 0.00200 0.01479 0.01674 -0.00571 D43 0.00316 0.00004 0.00021 0.00175 0.00197 0.00513 D44 -3.13680 -0.00014 -0.00040 -0.00509 -0.00530 3.14108 D45 -3.14036 0.00020 0.00062 0.00777 0.00831 -3.13205 D46 0.00287 0.00001 0.00001 0.00093 0.00103 0.00390 D47 0.02245 -0.00051 -0.00200 -0.01479 -0.01674 0.00571 D48 -3.11722 -0.00066 -0.00240 -0.02078 -0.02313 -3.14035 D49 -0.00321 -0.00005 -0.00022 -0.00177 -0.00201 -0.00522 D50 -3.13357 -0.00009 -0.00013 -0.00363 -0.00378 -3.13735 D51 3.13676 0.00013 0.00035 0.00501 0.00551 -3.14092 D52 0.00639 0.00008 0.00045 0.00316 0.00374 0.01014 D53 0.48810 -0.00069 -0.00126 0.00630 0.00518 0.49327 D54 -1.47940 -0.00125 -0.00449 -0.00964 -0.01420 -1.49361 D55 2.59429 0.00204 0.00755 0.03326 0.04092 2.63521 D56 -2.66365 -0.00062 -0.00130 0.00803 0.00685 -2.65681 D57 1.65203 -0.00118 -0.00453 -0.00792 -0.01254 1.63950 D58 -0.55746 0.00210 0.00751 0.03498 0.04259 -0.51487 D59 -0.76227 -0.00153 -0.00243 -0.00791 -0.01024 -0.77251 D60 1.27836 -0.00044 -0.00030 -0.00178 -0.00203 1.27633 D61 -2.88170 -0.00068 -0.00122 0.00987 0.00868 -2.87302 D62 1.23228 0.00062 0.00319 0.01207 0.01540 1.24768 D63 -3.01026 0.00170 0.00531 0.01820 0.02361 -2.98665 D64 -0.88714 0.00147 0.00439 0.02985 0.03432 -0.85282 D65 -2.87304 -0.00173 -0.00492 -0.03003 -0.03507 -2.90811 D66 -0.83240 -0.00064 -0.00279 -0.02390 -0.02686 -0.85926 D67 1.29072 -0.00088 -0.00371 -0.01225 -0.01615 1.27457 D68 0.81773 0.00323 0.00805 0.00286 0.01124 0.82897 D69 -1.28040 0.00318 0.00854 0.04260 0.05127 -1.22913 D70 2.95869 0.00478 0.01579 0.04981 0.06590 3.02458 D71 -1.05909 0.00015 -0.00017 -0.01959 -0.01945 -1.07854 D72 3.12597 0.00010 0.00032 0.02015 0.02058 -3.13663 D73 1.08187 0.00170 0.00757 0.02735 0.03521 1.11708 D74 3.03828 0.00018 -0.00067 -0.01160 -0.01213 3.02615 D75 0.94015 0.00012 -0.00018 0.02815 0.02790 0.96805 D76 -1.10395 0.00173 0.00707 0.03535 0.04253 -1.06142 D77 0.82852 0.00227 0.00716 0.03433 0.04119 0.86971 D78 2.96440 0.00062 0.00386 0.07046 0.07383 3.03823 D79 2.94011 0.00202 0.00470 0.00917 0.01419 2.95431 D80 -1.20719 0.00038 0.00140 0.04529 0.04683 -1.16036 D81 -1.30128 0.00398 0.01249 0.03493 0.04808 -1.25320 D82 0.83460 0.00233 0.00920 0.07105 0.08072 0.91532 D83 -0.82852 -0.00227 -0.00716 -0.03433 -0.04119 -0.86971 D84 -2.94011 -0.00202 -0.00470 -0.00917 -0.01419 -2.95431 D85 1.30128 -0.00398 -0.01249 -0.03493 -0.04808 1.25320 D86 -2.96440 -0.00062 -0.00386 -0.07046 -0.07383 -3.03823 D87 1.20719 -0.00038 -0.00140 -0.04529 -0.04683 1.16036 D88 -0.83460 -0.00233 -0.00920 -0.07105 -0.08072 -0.91532 D89 -0.02272 0.00047 0.00188 0.01497 0.01692 -0.00581 D90 3.11937 0.00063 0.00252 0.01986 0.02241 -3.14140 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -3.14107 0.00016 0.00066 0.00505 0.00568 -3.13539 D93 3.14107 -0.00016 -0.00066 -0.00505 -0.00568 3.13539 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 0.02272 -0.00047 -0.00188 -0.01497 -0.01692 0.00581 D96 -3.11937 -0.00063 -0.00252 -0.01986 -0.02241 3.14140 Item Value Threshold Converged? Maximum Force 0.038090 0.000450 NO RMS Force 0.006905 0.000300 NO Maximum Displacement 0.128027 0.001800 NO RMS Displacement 0.033816 0.001200 NO Predicted change in Energy=-8.897367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018137 0.005632 -0.062220 2 6 0 0.029522 0.011076 1.461779 3 6 0 1.102900 0.013928 2.320793 4 6 0 0.857664 0.024279 3.721566 5 6 0 -0.502469 0.037989 4.212752 6 6 0 -1.586188 0.041034 3.291907 7 6 0 -1.309507 0.024574 1.945344 8 6 0 -2.246599 0.028094 0.742547 9 6 0 -1.373968 -0.704577 -0.308709 10 1 0 -1.306054 -1.773410 -0.090816 11 1 0 -1.741927 -0.583468 -1.330996 12 6 0 -2.476626 1.470289 0.244201 13 7 0 -1.185042 2.167757 0.134270 14 6 0 -0.133888 1.446675 -0.601835 15 1 0 0.806870 1.982193 -0.439853 16 1 0 -0.287675 1.387468 -1.696282 17 1 0 -1.327506 3.081815 -0.285739 18 1 0 -3.087128 2.021444 0.966392 19 1 0 -3.058621 1.415399 -0.695606 20 1 0 -3.208890 -0.446961 0.934938 21 1 0 -2.597253 0.050894 3.682962 22 7 0 -0.761260 0.042812 5.542479 23 6 0 0.282552 0.041128 6.346957 24 6 0 1.617456 0.027672 5.864881 25 7 0 1.906320 0.015923 4.579132 26 1 0 2.453977 0.020885 6.559374 27 1 0 0.082757 0.044787 7.415696 28 1 0 2.130524 0.003239 1.975613 29 1 0 0.836405 -0.487737 -0.525945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524754 0.000000 3 C 2.633542 1.374792 0.000000 4 C 3.883865 2.406788 1.422115 0.000000 5 C 4.302443 2.802070 2.481391 1.446172 0.000000 6 C 3.702729 2.441472 2.859195 2.481391 1.422115 7 C 2.387113 1.423734 2.441472 2.802070 2.406788 8 C 2.369429 2.387113 3.702729 4.302443 3.883865 9 C 1.550300 2.369931 3.683125 4.664175 4.664175 10 H 2.196483 2.716378 3.848831 4.737892 4.737892 11 H 2.219973 3.360224 4.667492 5.714508 5.714508 12 C 2.878069 3.145247 4.387052 5.029960 4.658130 13 N 2.464764 2.808686 3.828125 4.651434 4.651434 14 C 1.543110 2.519156 3.481977 4.658130 5.029960 15 H 2.174865 2.847064 3.403361 4.599284 5.209706 16 H 2.156914 3.459540 4.467348 5.702908 6.064974 17 H 3.350718 3.784809 4.702426 5.493813 5.493813 18 H 3.813167 3.741724 4.839510 5.209706 4.599284 19 H 3.410743 4.020331 5.327386 6.064974 5.702908 20 H 3.373436 3.312804 4.552422 4.952193 4.278312 21 H 4.547557 3.440231 3.943096 3.455235 2.160779 22 N 5.653872 4.156736 3.722256 2.436593 1.354684 23 C 6.416325 4.891819 4.108979 2.687697 2.274005 24 C 6.148673 4.680718 3.581273 2.274005 2.687697 25 N 5.024519 3.638720 2.396994 1.354684 2.436593 26 H 7.068033 5.644781 4.448710 3.255976 3.774586 27 H 7.478699 5.954250 5.196122 3.774586 3.255976 28 H 2.961337 2.162937 1.084101 2.160779 3.455235 29 H 1.090274 2.202480 2.902861 4.278312 4.952193 6 7 8 9 10 6 C 0.000000 7 C 1.374792 0.000000 8 C 2.633542 1.524754 0.000000 9 C 3.683125 2.369931 1.550300 0.000000 10 H 3.848831 2.716378 2.196483 1.092929 0.000000 11 H 4.667492 3.360224 2.219973 1.093221 1.773131 12 C 3.481977 2.519156 1.543110 2.500321 3.464688 13 N 3.828125 2.808686 2.464764 2.912426 3.949444 14 C 4.387052 3.145247 2.878069 2.500321 3.464688 15 H 4.839510 3.741724 3.813167 3.462945 4.323290 16 H 5.327386 4.020331 3.410743 2.735332 3.688600 17 H 4.702426 3.784809 3.350718 3.786747 4.859184 18 H 3.403361 2.847064 2.174865 3.462945 4.323290 19 H 4.467348 3.459540 2.156914 2.735332 3.688600 20 H 2.902861 2.202480 1.090274 2.231583 2.536223 21 H 1.084101 2.162937 2.961337 4.242711 4.385965 22 N 2.396994 3.638720 5.024519 5.930464 5.943861 23 C 3.581273 4.680718 6.148673 6.899132 6.874674 24 C 4.108979 4.891819 6.416325 6.899132 6.874674 25 N 3.722256 4.156736 5.653872 5.930464 5.943861 26 H 5.196122 5.954250 7.478699 7.896203 7.847443 27 H 4.448710 5.644781 7.068033 7.896203 7.847443 28 H 3.943096 3.440231 4.547557 4.242711 4.385965 29 H 4.552422 3.312804 3.373436 2.231583 2.536223 11 12 13 14 15 11 H 0.000000 12 C 2.690529 0.000000 13 N 3.166443 1.471984 0.000000 14 C 2.690529 2.490935 1.471984 0.000000 15 H 3.724664 3.392834 2.081289 1.094552 0.000000 16 H 2.476463 2.926403 2.182896 1.106783 1.769277 17 H 3.833876 2.048982 1.015975 2.048982 2.405927 18 H 3.724664 1.094552 2.081289 3.392834 4.140325 19 H 2.476463 1.106783 2.182896 2.926403 3.915187 20 H 2.702789 2.165451 3.402026 3.924687 4.890519 21 H 5.125794 3.722138 4.366769 5.135743 5.684679 22 N 6.971268 5.749080 5.826123 6.333800 6.481399 23 C 7.964897 6.848298 6.728586 7.101739 7.078378 24 C 7.964897 7.101739 6.728586 6.848298 6.650329 25 N 6.971268 6.333800 5.826123 5.749080 5.501383 26 H 8.957052 8.142053 7.689830 7.746795 7.453111 27 H 8.957052 7.746795 7.689830 8.142053 8.123270 28 H 5.125794 5.135743 4.366769 3.722138 3.391577 29 H 2.702789 3.924687 3.402026 2.165451 2.471607 16 17 18 19 20 16 H 0.000000 17 H 2.437559 0.000000 18 H 3.915187 2.405927 0.000000 19 H 2.946230 2.437559 1.769277 0.000000 20 H 4.338427 4.181138 2.471607 2.479847 0.000000 21 H 6.004735 5.152603 3.391577 4.609403 2.858950 22 N 7.377807 6.597294 5.501383 6.787899 5.240248 23 C 8.175052 7.471995 6.650329 7.915160 6.458974 24 C 7.915160 7.471995 7.078378 8.175052 6.915434 25 N 6.787899 6.597294 6.481399 7.377807 6.297601 26 H 8.805683 8.397885 8.123270 9.217816 7.995075 27 H 9.217816 8.397885 7.453111 8.805683 7.285394 28 H 4.609403 5.152603 5.684679 6.004735 5.458482 29 H 2.479847 4.181138 4.890519 4.338427 4.301192 21 22 23 24 25 21 H 0.000000 22 N 2.613185 0.000000 23 C 3.923040 1.317851 0.000000 24 C 4.746060 2.400513 1.419347 0.000000 25 N 4.592006 2.836326 2.400513 1.317851 0.000000 26 H 5.812880 3.372285 2.181884 1.087260 2.054583 27 H 4.595192 2.054583 1.087260 2.181884 3.372285 28 H 5.026847 4.592006 4.746060 3.923040 2.613185 29 H 5.458482 6.297601 6.915434 6.458974 5.240248 26 27 28 29 26 H 0.000000 27 H 2.521219 0.000000 28 H 4.595192 5.812880 0.000000 29 H 7.285394 7.995075 2.858950 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 -0.595817 -2.078573 1.184715 2 6 0 -0.402342 -0.641960 0.711867 3 6 0 -0.237045 0.518899 1.429597 4 6 0 -0.069508 1.741677 0.723086 5 6 0 -0.069508 1.741677 -0.723086 6 6 0 -0.237045 0.518899 -1.429597 7 6 0 -0.402342 -0.641960 -0.711867 8 6 0 -0.595817 -2.078573 -1.184715 9 6 0 -1.402851 -2.668977 0.000000 10 1 0 -2.431982 -2.301030 0.000000 11 1 0 -1.427108 -3.761928 0.000000 12 6 0 0.760467 -2.812051 -1.245467 13 7 0 1.508024 -2.573920 0.000000 14 6 0 0.760467 -2.812051 1.245467 15 1 0 1.361688 -2.416505 2.070162 16 1 0 0.560270 -3.876507 1.473115 17 1 0 2.355132 -3.134823 0.000000 18 1 0 1.361688 -2.416505 -2.070162 19 1 0 0.560270 -3.876507 -1.473115 20 1 0 -1.095138 -2.158868 -2.150596 21 1 0 -0.234217 0.543124 -2.513424 22 7 0 0.083171 2.894381 -1.418163 23 6 0 0.235739 3.995062 -0.709673 24 6 0 0.235739 3.995062 0.709673 25 7 0 0.083171 2.894381 1.418163 26 1 0 0.358678 4.924303 1.260609 27 1 0 0.358678 4.924303 -1.260609 28 1 0 -0.234217 0.543124 2.513424 29 1 0 -1.095138 -2.158868 2.150596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4162002 0.3575609 0.3241129 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 1059.7929151248 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 266 RedAO= T EigKep= 2.35D-04 NBF= 143 123 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 143 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/179461/Gau-5736.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000242 Ang= -0.03 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") 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. 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) = -667.457622553 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001235493 -0.001153493 0.003255728 2 6 0.005787020 -0.000077803 -0.001177697 3 6 -0.005496853 -0.000097177 -0.002989570 4 6 -0.008810973 0.000135417 -0.001514897 5 6 0.005811111 -0.000011972 -0.006795391 6 6 0.002315934 -0.000175930 -0.005811012 7 6 -0.005204597 0.000032991 0.002791721 8 6 0.003009663 -0.001196284 0.001722669 9 6 0.001040304 0.002870130 0.002800570 10 1 0.000194887 -0.001728952 0.000587916 11 1 -0.000622012 0.000605613 -0.001739302 12 6 0.002750358 0.001018929 0.001151891 13 7 -0.002415476 -0.001901386 -0.006635564 14 6 -0.001361216 0.001060373 0.002636710 15 1 0.001229431 0.000997546 0.000250590 16 1 -0.002302332 0.000581313 0.000146689 17 1 0.000452690 0.001643009 0.001207672 18 1 -0.000767672 0.001017677 0.000971807 19 1 0.001874810 0.000539208 -0.001361808 20 1 -0.002334036 -0.001951115 0.000549440 21 1 -0.001253570 0.000001834 0.001044928 22 7 -0.001866286 0.000081993 0.003987396 23 6 0.002953447 -0.000347497 -0.000467305 24 6 -0.002576248 -0.000291758 0.001529641 25 7 0.003984284 0.000023019 0.001874571 26 1 0.000585709 0.000173383 0.001504848 27 1 0.000514037 0.000174105 0.001530731 28 1 0.001631736 -0.000027249 0.000002954 29 1 0.002111342 -0.001995924 -0.001055925 ------------------------------------------------------------------- Cartesian Forces: Max 0.008810973 RMS 0.002491341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005862882 RMS 0.001208159 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.07D-02 DEPred=-8.90D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 8.4853D-01 1.1771D+00 Trust test= 1.20D+00 RLast= 3.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00941 0.00999 0.01353 0.01680 0.01834 Eigenvalues --- 0.01987 0.02161 0.02833 0.02847 0.02857 Eigenvalues --- 0.02862 0.02890 0.02913 0.02990 0.03095 Eigenvalues --- 0.03165 0.03445 0.03524 0.03891 0.04474 Eigenvalues --- 0.04724 0.04972 0.05089 0.05428 0.05714 Eigenvalues --- 0.05781 0.06204 0.06753 0.07452 0.07855 Eigenvalues --- 0.08597 0.08938 0.08993 0.09245 0.09917 Eigenvalues --- 0.12012 0.13697 0.15643 0.16000 0.16000 Eigenvalues --- 0.16035 0.17356 0.17803 0.22370 0.23114 Eigenvalues --- 0.24079 0.24452 0.24992 0.25000 0.25272 Eigenvalues --- 0.26017 0.26813 0.28483 0.29140 0.30886 Eigenvalues --- 0.31826 0.31916 0.31966 0.32022 0.32033 Eigenvalues --- 0.32042 0.32056 0.32298 0.33266 0.33288 Eigenvalues --- 0.33333 0.33394 0.34783 0.36798 0.44307 Eigenvalues --- 0.44919 0.49224 0.50825 0.52863 0.55770 Eigenvalues --- 0.56888 0.60771 0.70174 0.70230 0.75193 Eigenvalues --- 0.77240 RFO step: Lambda=-8.66392352D-04 EMin= 9.40970011D-03 Quartic linear search produced a step of -0.03887. Iteration 1 RMS(Cart)= 0.00928116 RMS(Int)= 0.00006572 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00001816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001816 ClnCor: largest displacement from symmetrization is 6.54D-09 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88137 -0.00241 -0.00056 -0.00645 -0.00700 2.87436 R2 2.92964 -0.00132 -0.00002 -0.00345 -0.00348 2.92616 R3 2.91605 0.00256 -0.00026 0.00907 0.00882 2.92487 R4 2.06032 0.00301 0.00100 0.00738 0.00839 2.06870 R5 2.59798 -0.00413 -0.00076 -0.00536 -0.00612 2.59186 R6 2.69047 0.00277 -0.00291 0.00991 0.00702 2.69749 R7 2.68741 0.00075 -0.00199 0.00454 0.00255 2.68996 R8 2.04865 0.00155 0.00073 0.00324 0.00397 2.05262 R9 2.73287 -0.00522 -0.00246 -0.00535 -0.00781 2.72506 R10 2.55998 0.00586 -0.00234 0.01148 0.00914 2.56912 R11 2.68741 0.00075 -0.00199 0.00454 0.00255 2.68996 R12 2.55998 0.00586 -0.00234 0.01148 0.00914 2.56912 R13 2.59798 -0.00413 -0.00076 -0.00536 -0.00612 2.59186 R14 2.04865 0.00155 0.00073 0.00324 0.00397 2.05262 R15 2.88137 -0.00241 -0.00056 -0.00645 -0.00700 2.87436 R16 2.92964 -0.00132 -0.00002 -0.00345 -0.00348 2.92616 R17 2.91605 0.00256 -0.00026 0.00907 0.00882 2.92487 R18 2.06032 0.00301 0.00100 0.00738 0.00839 2.06870 R19 2.06534 0.00182 0.00096 0.00391 0.00487 2.07021 R20 2.06589 0.00190 0.00086 0.00428 0.00513 2.07102 R21 2.78165 -0.00248 -0.00061 -0.00610 -0.00670 2.77494 R22 2.06840 0.00158 0.00085 0.00333 0.00418 2.07258 R23 2.09152 0.00014 0.00037 -0.00018 0.00019 2.09171 R24 2.78165 -0.00248 -0.00061 -0.00610 -0.00670 2.77494 R25 1.91991 0.00091 0.00010 0.00180 0.00191 1.92182 R26 2.06840 0.00158 0.00085 0.00333 0.00418 2.07258 R27 2.09152 0.00014 0.00037 -0.00018 0.00019 2.09171 R28 2.49038 0.00213 -0.00137 0.00502 0.00365 2.49403 R29 2.68218 -0.00236 -0.00219 -0.00031 -0.00250 2.67967 R30 2.05462 0.00141 0.00079 0.00276 0.00354 2.05817 R31 2.49038 0.00213 -0.00137 0.00502 0.00365 2.49403 R32 2.05462 0.00141 0.00079 0.00276 0.00354 2.05817 A1 1.75981 -0.00003 -0.00073 -0.00267 -0.00340 1.75641 A2 1.92680 0.00021 -0.00055 0.00298 0.00242 1.92922 A3 1.98475 -0.00010 -0.00013 0.00030 0.00017 1.98492 A4 1.88242 -0.00092 -0.00019 -0.00352 -0.00369 1.87874 A5 1.99384 -0.00002 -0.00073 -0.00157 -0.00229 1.99156 A6 1.90990 0.00074 0.00202 0.00389 0.00589 1.91579 A7 2.27698 0.00086 -0.00059 0.00198 0.00140 2.27838 A8 1.88611 -0.00035 0.00071 -0.00040 0.00030 1.88641 A9 2.12007 -0.00051 -0.00013 -0.00154 -0.00167 2.11839 A10 2.07240 0.00036 0.00009 0.00190 0.00199 2.07439 A11 2.14256 0.00035 -0.00152 0.00458 0.00306 2.14562 A12 2.06821 -0.00072 0.00143 -0.00649 -0.00506 2.06315 A13 2.09071 0.00014 0.00004 -0.00036 -0.00032 2.09039 A14 2.08289 0.00027 0.00067 0.00022 0.00088 2.08378 A15 2.10958 -0.00041 -0.00071 0.00014 -0.00057 2.10901 A16 2.09071 0.00014 0.00004 -0.00036 -0.00032 2.09039 A17 2.10958 -0.00041 -0.00071 0.00014 -0.00057 2.10901 A18 2.08289 0.00027 0.00067 0.00022 0.00088 2.08378 A19 2.07240 0.00036 0.00009 0.00190 0.00199 2.07439 A20 2.06821 -0.00072 0.00143 -0.00649 -0.00506 2.06315 A21 2.14256 0.00035 -0.00152 0.00458 0.00306 2.14562 A22 2.12007 -0.00051 -0.00013 -0.00154 -0.00167 2.11839 A23 1.88611 -0.00035 0.00071 -0.00040 0.00030 1.88641 A24 2.27698 0.00086 -0.00059 0.00198 0.00140 2.27838 A25 1.75981 -0.00003 -0.00073 -0.00267 -0.00340 1.75641 A26 1.92680 0.00021 -0.00055 0.00298 0.00242 1.92922 A27 1.98475 -0.00010 -0.00013 0.00030 0.00017 1.98492 A28 1.88242 -0.00092 -0.00019 -0.00352 -0.00369 1.87874 A29 1.99384 -0.00002 -0.00073 -0.00157 -0.00229 1.99156 A30 1.90990 0.00074 0.00202 0.00389 0.00589 1.91579 A31 1.73955 0.00075 0.00034 0.00475 0.00511 1.74466 A32 1.94117 -0.00011 -0.00032 -0.00053 -0.00086 1.94032 A33 1.97392 -0.00042 0.00032 -0.00310 -0.00278 1.97114 A34 1.94117 -0.00011 -0.00032 -0.00053 -0.00086 1.94032 A35 1.97392 -0.00042 0.00032 -0.00310 -0.00278 1.97114 A36 1.89197 0.00031 -0.00031 0.00243 0.00212 1.89409 A37 1.91364 0.00131 0.00134 0.00495 0.00628 1.91991 A38 1.91843 -0.00008 -0.00012 0.00568 0.00553 1.92396 A39 1.88206 0.00030 0.00108 -0.00066 0.00036 1.88242 A40 1.87558 -0.00022 0.00065 0.00262 0.00322 1.87880 A41 2.00588 -0.00192 -0.00298 -0.01895 -0.02191 1.98396 A42 1.86705 0.00062 0.00002 0.00722 0.00724 1.87429 A43 2.01731 -0.00051 -0.00056 -0.00058 -0.00114 2.01617 A44 1.91148 0.00064 -0.00041 0.01282 0.01230 1.92378 A45 1.91148 0.00064 -0.00041 0.01282 0.01230 1.92378 A46 1.91364 0.00131 0.00134 0.00495 0.00628 1.91991 A47 1.91843 -0.00008 -0.00012 0.00568 0.00553 1.92396 A48 1.88206 0.00030 0.00108 -0.00066 0.00036 1.88242 A49 1.87558 -0.00022 0.00065 0.00262 0.00322 1.87880 A50 2.00588 -0.00192 -0.00298 -0.01895 -0.02191 1.98396 A51 1.86705 0.00062 0.00002 0.00722 0.00724 1.87429 A52 2.03520 0.00063 0.00173 -0.00059 0.00115 2.03634 A53 2.13840 -0.00022 -0.00103 0.00046 -0.00057 2.13783 A54 2.04260 0.00092 0.00056 0.00449 0.00506 2.04766 A55 2.10217 -0.00069 0.00046 -0.00493 -0.00447 2.09770 A56 2.13840 -0.00022 -0.00103 0.00046 -0.00057 2.13783 A57 2.10217 -0.00069 0.00046 -0.00493 -0.00447 2.09770 A58 2.04260 0.00092 0.00056 0.00449 0.00506 2.04766 A59 2.03520 0.00063 0.00173 -0.00059 0.00115 2.03634 D1 2.65681 0.00016 0.00027 -0.00386 -0.00359 2.65321 D2 -0.49327 0.00016 0.00020 0.00027 0.00048 -0.49279 D3 -1.63950 -0.00081 -0.00049 -0.00804 -0.00853 -1.64802 D4 1.49361 -0.00081 -0.00055 -0.00391 -0.00445 1.48915 D5 0.51487 0.00025 0.00166 -0.00040 0.00126 0.51613 D6 -2.63521 0.00025 0.00159 0.00373 0.00533 -2.62988 D7 0.77251 0.00024 -0.00040 0.00238 0.00199 0.77450 D8 -1.27633 0.00002 -0.00008 0.00070 0.00062 -1.27571 D9 2.87302 0.00000 0.00034 0.00017 0.00051 2.87353 D10 -1.24768 0.00036 0.00060 0.00156 0.00217 -1.24552 D11 2.98665 0.00014 0.00092 -0.00012 0.00080 2.98745 D12 0.85282 0.00012 0.00133 -0.00065 0.00069 0.85350 D13 2.90811 0.00009 -0.00136 0.00020 -0.00117 2.90694 D14 0.85926 -0.00012 -0.00104 -0.00149 -0.00254 0.85673 D15 -1.27457 -0.00014 -0.00063 -0.00202 -0.00265 -1.27722 D16 -0.82897 -0.00013 0.00044 -0.00063 -0.00018 -0.82915 D17 1.22913 0.00034 0.00199 0.00891 0.01093 1.24006 D18 -3.02458 0.00121 0.00256 0.02020 0.02279 -3.00179 D19 1.07854 -0.00053 -0.00076 -0.00412 -0.00487 1.07367 D20 3.13663 -0.00006 0.00080 0.00542 0.00624 -3.14032 D21 -1.11708 0.00081 0.00137 0.01671 0.01810 -1.09898 D22 -3.02615 -0.00068 -0.00047 -0.00589 -0.00637 -3.03252 D23 -0.96805 -0.00021 0.00108 0.00366 0.00474 -0.96331 D24 1.06142 0.00066 0.00165 0.01495 0.01660 1.07802 D25 3.13735 0.00005 -0.00015 0.00491 0.00477 -3.14107 D26 -0.01014 -0.00001 0.00015 0.00258 0.00273 -0.00741 D27 0.00522 0.00004 -0.00008 0.00030 0.00022 0.00544 D28 3.14092 -0.00002 0.00021 -0.00203 -0.00182 3.13910 D29 -3.13402 -0.00001 0.00006 -0.00371 -0.00364 -3.13766 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 3.13402 0.00001 -0.00006 0.00371 0.00364 3.13766 D33 -0.00513 -0.00005 0.00008 -0.00030 -0.00022 -0.00535 D34 3.13205 -0.00007 0.00032 -0.00192 -0.00160 3.13045 D35 -3.14108 0.00001 -0.00021 0.00190 0.00169 -3.13939 D36 -0.00390 -0.00001 0.00004 0.00028 0.00032 -0.00358 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.13711 -0.00002 0.00025 -0.00165 -0.00139 3.13572 D39 -3.13711 0.00002 -0.00025 0.00165 0.00139 -3.13572 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14035 0.00005 -0.00090 0.00340 0.00251 -3.14033 D42 -0.00571 0.00003 -0.00065 0.00176 0.00112 -0.00459 D43 0.00513 0.00005 -0.00008 0.00030 0.00022 0.00535 D44 3.14108 -0.00001 0.00021 -0.00190 -0.00169 3.13939 D45 -3.13205 0.00007 -0.00032 0.00192 0.00160 -3.13045 D46 0.00390 0.00001 -0.00004 -0.00028 -0.00032 0.00358 D47 0.00571 -0.00003 0.00065 -0.00176 -0.00112 0.00459 D48 -3.14035 -0.00005 0.00090 -0.00340 -0.00251 3.14033 D49 -0.00522 -0.00004 0.00008 -0.00030 -0.00022 -0.00544 D50 -3.13735 -0.00005 0.00015 -0.00491 -0.00477 3.14107 D51 -3.14092 0.00002 -0.00021 0.00203 0.00182 -3.13910 D52 0.01014 0.00001 -0.00015 -0.00258 -0.00273 0.00741 D53 0.49327 -0.00016 -0.00020 -0.00027 -0.00048 0.49279 D54 -1.49361 0.00081 0.00055 0.00391 0.00445 -1.48915 D55 2.63521 -0.00025 -0.00159 -0.00373 -0.00533 2.62988 D56 -2.65681 -0.00016 -0.00027 0.00386 0.00359 -2.65321 D57 1.63950 0.00081 0.00049 0.00804 0.00853 1.64802 D58 -0.51487 -0.00025 -0.00166 0.00040 -0.00126 -0.51613 D59 -0.77251 -0.00024 0.00040 -0.00238 -0.00199 -0.77450 D60 1.27633 -0.00002 0.00008 -0.00070 -0.00062 1.27571 D61 -2.87302 0.00000 -0.00034 -0.00017 -0.00051 -2.87353 D62 1.24768 -0.00036 -0.00060 -0.00156 -0.00217 1.24552 D63 -2.98665 -0.00014 -0.00092 0.00012 -0.00080 -2.98745 D64 -0.85282 -0.00012 -0.00133 0.00065 -0.00069 -0.85350 D65 -2.90811 -0.00009 0.00136 -0.00020 0.00117 -2.90694 D66 -0.85926 0.00012 0.00104 0.00149 0.00254 -0.85673 D67 1.27457 0.00014 0.00063 0.00202 0.00265 1.27722 D68 0.82897 0.00013 -0.00044 0.00063 0.00018 0.82915 D69 -1.22913 -0.00034 -0.00199 -0.00891 -0.01093 -1.24006 D70 3.02458 -0.00121 -0.00256 -0.02020 -0.02279 3.00179 D71 -1.07854 0.00053 0.00076 0.00412 0.00487 -1.07367 D72 -3.13663 0.00006 -0.00080 -0.00542 -0.00624 3.14032 D73 1.11708 -0.00081 -0.00137 -0.01671 -0.01810 1.09898 D74 3.02615 0.00068 0.00047 0.00589 0.00637 3.03252 D75 0.96805 0.00021 -0.00108 -0.00366 -0.00474 0.96331 D76 -1.06142 -0.00066 -0.00165 -0.01495 -0.01660 -1.07802 D77 0.86971 -0.00062 -0.00160 -0.00429 -0.00589 0.86382 D78 3.03823 0.00037 -0.00287 0.02299 0.02016 3.05839 D79 2.95431 -0.00011 -0.00055 0.00686 0.00629 2.96059 D80 -1.16036 0.00089 -0.00182 0.03413 0.03234 -1.12802 D81 -1.25320 -0.00067 -0.00187 0.00614 0.00422 -1.24899 D82 0.91532 0.00033 -0.00314 0.03342 0.03027 0.94559 D83 -0.86971 0.00062 0.00160 0.00429 0.00589 -0.86382 D84 -2.95431 0.00011 0.00055 -0.00686 -0.00629 -2.96059 D85 1.25320 0.00067 0.00187 -0.00614 -0.00422 1.24899 D86 -3.03823 -0.00037 0.00287 -0.02299 -0.02016 -3.05839 D87 1.16036 -0.00089 0.00182 -0.03413 -0.03234 1.12802 D88 -0.91532 -0.00033 0.00314 -0.03342 -0.03027 -0.94559 D89 -0.00581 0.00003 -0.00066 0.00179 0.00114 -0.00467 D90 -3.14140 -0.00014 -0.00087 -0.00310 -0.00398 3.13780 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -3.13539 -0.00018 -0.00022 -0.00509 -0.00530 -3.14069 D93 3.13539 0.00018 0.00022 0.00509 0.00530 3.14069 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 0.00581 -0.00003 0.00066 -0.00179 -0.00114 0.00467 D96 3.14140 0.00014 0.00087 0.00310 0.00398 -3.13780 Item Value Threshold Converged? Maximum Force 0.005863 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.053546 0.001800 NO RMS Displacement 0.009273 0.001200 NO Predicted change in Energy=-4.558447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015817 0.006601 -0.059172 2 6 0 0.031301 0.015096 1.461122 3 6 0 1.100706 0.016181 2.319920 4 6 0 0.855664 0.024385 3.722110 5 6 0 -0.500580 0.038056 4.211893 6 6 0 -1.585018 0.043253 3.289819 7 6 0 -1.311223 0.028628 1.945949 8 6 0 -2.246419 0.029085 0.746368 9 6 0 -1.370503 -0.704007 -0.299129 10 1 0 -1.300797 -1.774329 -0.076232 11 1 0 -1.739495 -0.585147 -1.324213 12 6 0 -2.475514 1.472601 0.237067 13 7 0 -1.190531 2.173430 0.118912 14 6 0 -0.139260 1.449052 -0.606628 15 1 0 0.801751 1.992701 -0.458862 16 1 0 -0.316011 1.384112 -1.697378 17 1 0 -1.328691 3.094555 -0.289374 18 1 0 -3.095148 2.031982 0.948430 19 1 0 -3.037588 1.411545 -0.714531 20 1 0 -3.210260 -0.452865 0.939048 21 1 0 -2.596184 0.051473 3.686438 22 7 0 -0.759567 0.039229 5.546517 23 6 0 0.285279 0.032737 6.352794 24 6 0 1.618938 0.019294 5.871168 25 7 0 1.907534 0.012345 4.583344 26 1 0 2.453790 0.013446 6.570597 27 1 0 0.089939 0.037273 7.424258 28 1 0 2.131933 0.003814 1.978967 29 1 0 0.839979 -0.493691 -0.523621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521047 0.000000 3 C 2.628077 1.371555 0.000000 4 C 3.880450 2.406601 1.423465 0.000000 5 C 4.298602 2.801815 2.478741 1.442037 0.000000 6 C 3.698577 2.440781 2.855617 2.478741 1.423465 7 C 2.387273 1.427449 2.440781 2.801815 2.406601 8 C 2.371706 2.387273 3.698577 4.298602 3.880450 9 C 1.548456 2.362338 3.672187 4.653680 4.653680 10 H 2.196173 2.709240 3.835972 4.723674 4.723674 11 H 2.218459 3.354712 4.659188 5.707167 5.707167 12 C 2.878719 3.147499 4.387343 5.033846 4.664496 13 N 2.471197 2.820072 3.840303 4.667799 4.667799 14 C 1.547776 2.522084 3.486447 4.664496 5.033846 15 H 2.184665 2.861967 3.423103 4.621440 5.228064 16 H 2.161335 3.459906 4.474036 5.708987 6.063449 17 H 3.363346 3.794323 4.710284 5.503577 5.503577 18 H 3.820957 3.755710 4.852796 5.228064 4.621440 19 H 3.396243 4.012682 5.317933 6.063449 5.708987 20 H 3.378169 3.316514 4.550960 4.950247 4.277252 21 H 4.548616 3.443404 3.941524 3.452138 2.160518 22 N 5.654908 4.161311 3.724524 2.436730 1.359521 23 C 6.419085 4.898293 4.114519 2.691822 2.280584 24 C 6.151546 4.687123 3.588863 2.280584 2.691822 25 N 5.025163 3.642599 2.402930 1.359521 2.436730 26 H 7.074804 5.654662 4.460841 3.266192 3.780529 27 H 7.484240 5.963466 5.203496 3.780529 3.266192 28 H 2.960886 2.163550 1.086201 2.160518 3.452138 29 H 1.094711 2.202732 2.900633 4.277252 4.950247 6 7 8 9 10 6 C 0.000000 7 C 1.371555 0.000000 8 C 2.628077 1.521047 0.000000 9 C 3.672187 2.362338 1.548456 0.000000 10 H 3.835972 2.709240 2.196173 1.095505 0.000000 11 H 4.659188 3.354712 2.218459 1.095938 1.778782 12 C 3.486447 2.522084 1.547776 2.499235 3.467084 13 N 3.840303 2.820072 2.471197 2.913209 3.954117 14 C 4.387343 3.147499 2.878719 2.499235 3.467084 15 H 4.852796 3.755710 3.820957 3.466473 4.331008 16 H 5.317933 4.012682 3.396243 2.725306 3.684245 17 H 4.710284 3.794323 3.363346 3.798805 4.873627 18 H 3.423103 2.861967 2.184665 3.466473 4.331008 19 H 4.474036 3.459906 2.161335 2.725306 3.684245 20 H 2.900633 2.202732 1.094711 2.231784 2.534386 21 H 1.086201 2.163550 2.960886 4.237663 4.378272 22 N 2.402930 3.642599 5.025163 5.924291 5.932725 23 C 3.588863 4.687123 6.151546 6.894381 6.863927 24 C 4.114519 4.898293 6.419085 6.894381 6.863927 25 N 3.724524 4.161311 5.654908 5.924291 5.932725 26 H 5.203496 5.963466 7.484240 7.895131 7.840497 27 H 4.460841 5.654662 7.074804 7.895131 7.840497 28 H 3.941524 3.443404 4.548616 4.237663 4.378272 29 H 4.550960 3.316514 3.378169 2.231784 2.534386 11 12 13 14 15 11 H 0.000000 12 C 2.685823 0.000000 13 N 3.161284 1.468436 0.000000 14 C 2.685823 2.484041 1.468436 0.000000 15 H 3.721836 3.390470 2.082228 1.096764 0.000000 16 H 2.458361 2.900579 2.164883 1.106884 1.775864 17 H 3.844459 2.055013 1.016985 2.055013 2.404494 18 H 3.721836 1.096764 2.082228 3.390470 4.143409 19 H 2.458361 1.106884 2.164883 2.900579 3.891483 20 H 2.702406 2.177165 3.413115 3.929051 4.902161 21 H 5.123068 3.732603 4.382443 5.140050 5.700688 22 N 6.968288 5.761015 5.848029 6.342995 6.505256 23 C 7.963537 6.862748 6.754396 7.114755 7.106818 24 C 7.963537 7.114755 6.754396 6.862748 6.680675 25 N 6.968288 6.342995 5.848029 5.761015 5.528870 26 H 8.959351 8.157254 7.718216 7.765143 7.487322 27 H 8.959351 7.765143 7.718216 8.157254 8.153157 28 H 5.123068 5.140050 4.382443 3.732603 3.415855 29 H 2.702406 3.929051 3.413115 2.177165 2.487529 16 17 18 19 20 16 H 0.000000 17 H 2.435901 0.000000 18 H 3.891483 2.404494 0.000000 19 H 2.893739 2.435901 1.775864 0.000000 20 H 4.324570 4.199228 2.487529 2.498032 0.000000 21 H 5.996715 5.164685 3.415855 4.627436 2.860000 22 N 7.381021 6.611850 5.528870 6.802452 5.241835 23 C 8.184927 7.489862 6.680675 7.930299 6.462450 24 C 7.930299 7.489862 7.106818 8.184927 6.918808 25 N 6.802452 6.611850 6.505256 7.381021 6.299931 26 H 8.826661 8.417815 8.153157 9.229465 8.000829 27 H 9.229465 8.417815 7.487322 8.826661 7.293114 28 H 4.627436 5.164685 5.700688 5.996715 5.461595 29 H 2.498032 4.199228 4.902161 4.324570 4.306450 21 22 23 24 25 21 H 0.000000 22 N 2.614041 0.000000 23 C 3.925893 1.319783 0.000000 24 C 4.747771 2.400641 1.418023 0.000000 25 N 4.592325 2.835816 2.400641 1.319783 0.000000 26 H 5.815674 3.372695 2.179507 1.089135 2.060964 27 H 4.602908 2.060964 1.089135 2.179507 3.372695 28 H 5.027208 4.592325 4.747771 3.925893 2.614041 29 H 5.461595 6.299931 6.918808 6.462450 5.241835 26 27 28 29 26 H 0.000000 27 H 2.513384 0.000000 28 H 4.602908 5.815674 0.000000 29 H 7.293114 8.000829 2.860000 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 -0.598213 -2.074216 1.185853 2 6 0 -0.399598 -0.642004 0.713724 3 6 0 -0.234191 0.517258 1.427808 4 6 0 -0.066378 1.741406 0.721019 5 6 0 -0.066378 1.741406 -0.721019 6 6 0 -0.234191 0.517258 -1.427808 7 6 0 -0.399598 -0.642004 -0.713724 8 6 0 -0.598213 -2.074216 -1.185853 9 6 0 -1.405844 -2.656628 0.000000 10 1 0 -2.435065 -2.281348 0.000000 11 1 0 -1.434714 -3.752185 0.000000 12 6 0 0.756746 -2.820233 -1.242020 13 7 0 1.506688 -2.593792 0.000000 14 6 0 0.756746 -2.820233 1.242020 15 1 0 1.364999 -2.440043 2.071705 16 1 0 0.548142 -3.887807 1.446870 17 1 0 2.361463 -3.144807 0.000000 18 1 0 1.364999 -2.440043 -2.071705 19 1 0 0.548142 -3.887807 -1.446870 20 1 0 -1.104561 -2.152929 -2.153225 21 1 0 -0.232263 0.546853 -2.513604 22 7 0 0.085368 2.898824 -1.417908 23 6 0 0.235446 4.001897 -0.709011 24 6 0 0.235446 4.001897 0.709011 25 7 0 0.085368 2.898824 1.417908 26 1 0 0.361518 4.934831 1.256692 27 1 0 0.361518 4.934831 -1.256692 28 1 0 -0.232263 0.546853 2.513604 29 1 0 -1.104561 -2.152929 2.153225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180266 0.3566139 0.3234263 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 1059.2464641904 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 266 RedAO= T EigKep= 2.33D-04 NBF= 143 123 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 143 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/179461/Gau-5736.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000714 Ang= 0.08 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") 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. 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) = -667.458137640 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000119354 -0.000287659 0.001087475 2 6 0.002870787 0.000424959 -0.000210760 3 6 -0.001501999 -0.000075891 -0.000836910 4 6 -0.004867304 -0.000023167 0.000708409 5 6 0.004195623 -0.000114520 -0.002564499 6 6 0.000619153 -0.000097272 -0.001602924 7 6 -0.002334998 0.000477433 0.001669213 8 6 0.000781429 -0.000296739 0.000762174 9 6 -0.000119711 0.000536010 -0.000346449 10 1 -0.000000114 -0.000181732 0.000004757 11 1 -0.000076971 -0.000135499 -0.000209355 12 6 0.001254953 0.001344797 -0.000046728 13 7 -0.000444199 -0.001862325 -0.001178038 14 6 -0.000971058 0.001367235 0.000757155 15 1 0.000070324 -0.000119711 -0.000130781 16 1 -0.000077501 -0.000351440 -0.000281878 17 1 0.000344415 -0.000248990 0.000960660 18 1 -0.000139774 -0.000117593 -0.000054907 19 1 -0.000126747 -0.000350943 -0.000264094 20 1 -0.000011908 0.000038588 -0.000103502 21 1 -0.000118352 0.000012769 0.000184615 22 7 -0.000407459 0.000025354 0.002067901 23 6 0.000702525 0.000015953 -0.001293833 24 6 -0.001366630 0.000036810 -0.000546596 25 7 0.001634966 0.000004766 0.001330317 26 1 0.000112677 -0.000035696 0.000049463 27 1 -0.000055696 -0.000033999 0.000110268 28 1 0.000209199 0.000009467 0.000066326 29 1 -0.000056279 0.000039035 -0.000087478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867304 RMS 0.001078096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003459069 RMS 0.000425798 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.15D-04 DEPred=-4.56D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4270D+00 3.1675D-01 Trust test= 1.13D+00 RLast= 1.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00928 0.00935 0.01339 0.01674 0.01836 Eigenvalues --- 0.01841 0.02158 0.02833 0.02846 0.02856 Eigenvalues --- 0.02862 0.02891 0.02913 0.02991 0.03101 Eigenvalues --- 0.03165 0.03445 0.03534 0.03889 0.04463 Eigenvalues --- 0.04693 0.04975 0.05103 0.05474 0.05695 Eigenvalues --- 0.05778 0.06242 0.06809 0.07494 0.07915 Eigenvalues --- 0.08647 0.08973 0.09298 0.09317 0.10153 Eigenvalues --- 0.12081 0.13850 0.15524 0.15999 0.16000 Eigenvalues --- 0.16092 0.17444 0.17804 0.22370 0.22876 Eigenvalues --- 0.24076 0.24272 0.24997 0.24999 0.25276 Eigenvalues --- 0.26245 0.26810 0.28900 0.29147 0.30748 Eigenvalues --- 0.31503 0.31854 0.31916 0.31979 0.32022 Eigenvalues --- 0.32035 0.32056 0.32282 0.32963 0.33266 Eigenvalues --- 0.33304 0.33333 0.33954 0.36805 0.43553 Eigenvalues --- 0.44573 0.49894 0.50812 0.52340 0.54576 Eigenvalues --- 0.56886 0.58299 0.69134 0.70219 0.77168 Eigenvalues --- 0.77240 RFO step: Lambda=-1.35717881D-04 EMin= 9.27859277D-03 Quartic linear search produced a step of 0.17269. Iteration 1 RMS(Cart)= 0.00505575 RMS(Int)= 0.00003951 Iteration 2 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87436 -0.00063 -0.00121 -0.00168 -0.00289 2.87147 R2 2.92616 -0.00003 -0.00060 0.00015 -0.00045 2.92571 R3 2.92487 -0.00013 0.00152 -0.00064 0.00089 2.92576 R4 2.06870 -0.00002 0.00145 -0.00059 0.00086 2.06956 R5 2.59186 -0.00165 -0.00106 -0.00274 -0.00379 2.58807 R6 2.69749 0.00099 0.00121 0.00362 0.00482 2.70231 R7 2.68996 0.00003 0.00044 0.00070 0.00114 2.69110 R8 2.05262 0.00018 0.00069 0.00032 0.00101 2.05363 R9 2.72506 -0.00346 -0.00135 -0.00661 -0.00796 2.71710 R10 2.56912 0.00139 0.00158 0.00280 0.00438 2.57350 R11 2.68996 0.00003 0.00044 0.00070 0.00114 2.69110 R12 2.56912 0.00139 0.00158 0.00280 0.00438 2.57350 R13 2.59186 -0.00165 -0.00106 -0.00274 -0.00379 2.58807 R14 2.05262 0.00018 0.00069 0.00032 0.00101 2.05363 R15 2.87436 -0.00063 -0.00121 -0.00168 -0.00289 2.87147 R16 2.92616 -0.00003 -0.00060 0.00015 -0.00045 2.92571 R17 2.92487 -0.00013 0.00152 -0.00064 0.00089 2.92576 R18 2.06870 -0.00002 0.00145 -0.00059 0.00086 2.06956 R19 2.07021 0.00018 0.00084 0.00028 0.00112 2.07132 R20 2.07102 0.00021 0.00089 0.00039 0.00127 2.07229 R21 2.77494 -0.00118 -0.00116 -0.00419 -0.00534 2.76960 R22 2.07258 -0.00002 0.00072 -0.00040 0.00032 2.07290 R23 2.09171 0.00031 0.00003 0.00105 0.00109 2.09279 R24 2.77494 -0.00118 -0.00116 -0.00419 -0.00534 2.76960 R25 1.92182 -0.00066 0.00033 -0.00185 -0.00152 1.92030 R26 2.07258 -0.00002 0.00072 -0.00040 0.00032 2.07290 R27 2.09171 0.00031 0.00003 0.00105 0.00109 2.09279 R28 2.49403 -0.00080 0.00063 -0.00079 -0.00016 2.49387 R29 2.67967 -0.00110 -0.00043 -0.00149 -0.00192 2.67775 R30 2.05817 0.00012 0.00061 0.00016 0.00077 2.05894 R31 2.49403 -0.00080 0.00063 -0.00079 -0.00016 2.49387 R32 2.05817 0.00012 0.00061 0.00016 0.00077 2.05894 A1 1.75641 0.00033 -0.00059 0.00221 0.00163 1.75804 A2 1.92922 -0.00017 0.00042 -0.00127 -0.00085 1.92836 A3 1.98492 -0.00004 0.00003 0.00151 0.00153 1.98646 A4 1.87874 -0.00019 -0.00064 -0.00160 -0.00224 1.87649 A5 1.99156 -0.00006 -0.00040 -0.00007 -0.00047 1.99109 A6 1.91579 0.00012 0.00102 -0.00078 0.00024 1.91603 A7 2.27838 0.00052 0.00024 0.00177 0.00201 2.28038 A8 1.88641 -0.00018 0.00005 -0.00072 -0.00067 1.88574 A9 2.11839 -0.00034 -0.00029 -0.00104 -0.00133 2.11706 A10 2.07439 0.00009 0.00034 0.00059 0.00094 2.07533 A11 2.14562 0.00009 0.00053 0.00098 0.00151 2.14713 A12 2.06315 -0.00018 -0.00087 -0.00158 -0.00246 2.06069 A13 2.09039 0.00026 -0.00005 0.00044 0.00039 2.09078 A14 2.08378 -0.00054 0.00015 -0.00214 -0.00198 2.08179 A15 2.10901 0.00028 -0.00010 0.00169 0.00159 2.11060 A16 2.09039 0.00026 -0.00005 0.00044 0.00039 2.09078 A17 2.10901 0.00028 -0.00010 0.00169 0.00159 2.11060 A18 2.08378 -0.00054 0.00015 -0.00214 -0.00198 2.08179 A19 2.07439 0.00009 0.00034 0.00059 0.00094 2.07533 A20 2.06315 -0.00018 -0.00087 -0.00158 -0.00246 2.06069 A21 2.14562 0.00009 0.00053 0.00098 0.00151 2.14713 A22 2.11839 -0.00034 -0.00029 -0.00104 -0.00133 2.11706 A23 1.88641 -0.00018 0.00005 -0.00072 -0.00067 1.88574 A24 2.27838 0.00052 0.00024 0.00177 0.00201 2.28038 A25 1.75641 0.00033 -0.00059 0.00221 0.00163 1.75804 A26 1.92922 -0.00017 0.00042 -0.00127 -0.00085 1.92836 A27 1.98492 -0.00004 0.00003 0.00151 0.00153 1.98646 A28 1.87874 -0.00019 -0.00064 -0.00160 -0.00224 1.87649 A29 1.99156 -0.00006 -0.00040 -0.00007 -0.00047 1.99109 A30 1.91579 0.00012 0.00102 -0.00078 0.00024 1.91603 A31 1.74466 -0.00017 0.00088 -0.00084 0.00004 1.74470 A32 1.94032 0.00003 -0.00015 -0.00031 -0.00046 1.93985 A33 1.97114 0.00010 -0.00048 0.00127 0.00080 1.97194 A34 1.94032 0.00003 -0.00015 -0.00031 -0.00046 1.93985 A35 1.97114 0.00010 -0.00048 0.00127 0.00080 1.97194 A36 1.89409 -0.00008 0.00037 -0.00103 -0.00066 1.89343 A37 1.91991 -0.00005 0.00108 -0.00467 -0.00359 1.91632 A38 1.92396 -0.00023 0.00096 -0.00110 -0.00015 1.92381 A39 1.88242 -0.00004 0.00006 -0.00143 -0.00137 1.88105 A40 1.87880 0.00023 0.00056 0.00266 0.00321 1.88201 A41 1.98396 0.00006 -0.00378 0.00376 -0.00004 1.98392 A42 1.87429 0.00003 0.00125 0.00083 0.00207 1.87636 A43 2.01617 0.00039 -0.00020 0.00046 0.00021 2.01638 A44 1.92378 -0.00010 0.00212 0.00375 0.00583 1.92961 A45 1.92378 -0.00010 0.00212 0.00375 0.00583 1.92961 A46 1.91991 -0.00005 0.00108 -0.00467 -0.00359 1.91632 A47 1.92396 -0.00023 0.00096 -0.00110 -0.00015 1.92381 A48 1.88242 -0.00004 0.00006 -0.00143 -0.00137 1.88105 A49 1.87880 0.00023 0.00056 0.00266 0.00321 1.88201 A50 1.98396 0.00006 -0.00378 0.00376 -0.00004 1.98392 A51 1.87429 0.00003 0.00125 0.00083 0.00207 1.87636 A52 2.03634 -0.00056 0.00020 -0.00314 -0.00294 2.03340 A53 2.13783 0.00028 -0.00010 0.00144 0.00135 2.13918 A54 2.04766 -0.00017 0.00087 -0.00105 -0.00018 2.04748 A55 2.09770 -0.00010 -0.00077 -0.00039 -0.00117 2.09653 A56 2.13783 0.00028 -0.00010 0.00144 0.00135 2.13918 A57 2.09770 -0.00010 -0.00077 -0.00039 -0.00117 2.09653 A58 2.04766 -0.00017 0.00087 -0.00105 -0.00018 2.04748 A59 2.03634 -0.00056 0.00020 -0.00314 -0.00294 2.03340 D1 2.65321 0.00001 -0.00062 -0.00243 -0.00305 2.65016 D2 -0.49279 0.00004 0.00008 0.00097 0.00105 -0.49174 D3 -1.64802 -0.00010 -0.00147 -0.00362 -0.00510 -1.65313 D4 1.48915 -0.00007 -0.00077 -0.00023 -0.00100 1.48815 D5 0.51613 -0.00011 0.00022 -0.00451 -0.00430 0.51182 D6 -2.62988 -0.00008 0.00092 -0.00112 -0.00020 -2.63008 D7 0.77450 -0.00012 0.00034 -0.00202 -0.00168 0.77283 D8 -1.27571 -0.00007 0.00011 -0.00110 -0.00099 -1.27670 D9 2.87353 -0.00006 0.00009 -0.00045 -0.00036 2.87317 D10 -1.24552 -0.00001 0.00037 -0.00102 -0.00064 -1.24616 D11 2.98745 0.00004 0.00014 -0.00009 0.00005 2.98750 D12 0.85350 0.00006 0.00012 0.00056 0.00068 0.85418 D13 2.90694 0.00001 -0.00020 0.00119 0.00099 2.90793 D14 0.85673 0.00006 -0.00044 0.00212 0.00168 0.85840 D15 -1.27722 0.00008 -0.00046 0.00277 0.00231 -1.27491 D16 -0.82915 -0.00018 -0.00003 0.00422 0.00417 -0.82497 D17 1.24006 -0.00008 0.00189 0.00392 0.00581 1.24586 D18 -3.00179 -0.00019 0.00394 0.00349 0.00742 -2.99437 D19 1.07367 0.00003 -0.00084 0.00539 0.00454 1.07821 D20 -3.14032 0.00014 0.00108 0.00510 0.00617 -3.13414 D21 -1.09898 0.00002 0.00313 0.00466 0.00778 -1.09120 D22 -3.03252 -0.00009 -0.00110 0.00375 0.00264 -3.02988 D23 -0.96331 0.00001 0.00082 0.00345 0.00427 -0.95904 D24 1.07802 -0.00010 0.00287 0.00302 0.00588 1.08390 D25 -3.14107 0.00006 0.00082 0.00402 0.00484 -3.13622 D26 -0.00741 0.00003 0.00047 0.00295 0.00342 -0.00399 D27 0.00544 0.00002 0.00004 0.00023 0.00027 0.00572 D28 3.13910 0.00000 -0.00031 -0.00084 -0.00115 3.13795 D29 -3.13766 -0.00003 -0.00063 -0.00303 -0.00365 -3.14132 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 3.13766 0.00003 0.00063 0.00303 0.00365 3.14132 D33 -0.00535 -0.00002 -0.00004 -0.00024 -0.00028 -0.00563 D34 3.13045 -0.00001 -0.00028 -0.00030 -0.00057 3.12988 D35 -3.13939 0.00000 0.00029 0.00077 0.00106 -3.13833 D36 -0.00358 0.00001 0.00005 0.00071 0.00076 -0.00282 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.13572 0.00001 -0.00024 -0.00008 -0.00032 3.13540 D39 -3.13572 -0.00001 0.00024 0.00008 0.00032 -3.13540 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14033 0.00000 0.00043 0.00046 0.00089 -3.13944 D42 -0.00459 0.00001 0.00019 0.00039 0.00059 -0.00400 D43 0.00535 0.00002 0.00004 0.00024 0.00028 0.00563 D44 3.13939 0.00000 -0.00029 -0.00077 -0.00106 3.13833 D45 -3.13045 0.00001 0.00028 0.00030 0.00057 -3.12988 D46 0.00358 -0.00001 -0.00005 -0.00071 -0.00076 0.00282 D47 0.00459 -0.00001 -0.00019 -0.00039 -0.00059 0.00400 D48 3.14033 0.00000 -0.00043 -0.00046 -0.00089 3.13944 D49 -0.00544 -0.00002 -0.00004 -0.00023 -0.00027 -0.00572 D50 3.14107 -0.00006 -0.00082 -0.00402 -0.00484 3.13622 D51 -3.13910 0.00000 0.00031 0.00084 0.00115 -3.13795 D52 0.00741 -0.00003 -0.00047 -0.00295 -0.00342 0.00399 D53 0.49279 -0.00004 -0.00008 -0.00097 -0.00105 0.49174 D54 -1.48915 0.00007 0.00077 0.00023 0.00100 -1.48815 D55 2.62988 0.00008 -0.00092 0.00112 0.00020 2.63008 D56 -2.65321 -0.00001 0.00062 0.00243 0.00305 -2.65016 D57 1.64802 0.00010 0.00147 0.00362 0.00510 1.65313 D58 -0.51613 0.00011 -0.00022 0.00451 0.00430 -0.51182 D59 -0.77450 0.00012 -0.00034 0.00202 0.00168 -0.77283 D60 1.27571 0.00007 -0.00011 0.00110 0.00099 1.27670 D61 -2.87353 0.00006 -0.00009 0.00045 0.00036 -2.87317 D62 1.24552 0.00001 -0.00037 0.00102 0.00064 1.24616 D63 -2.98745 -0.00004 -0.00014 0.00009 -0.00005 -2.98750 D64 -0.85350 -0.00006 -0.00012 -0.00056 -0.00068 -0.85418 D65 -2.90694 -0.00001 0.00020 -0.00119 -0.00099 -2.90793 D66 -0.85673 -0.00006 0.00044 -0.00212 -0.00168 -0.85840 D67 1.27722 -0.00008 0.00046 -0.00277 -0.00231 1.27491 D68 0.82915 0.00018 0.00003 -0.00422 -0.00417 0.82497 D69 -1.24006 0.00008 -0.00189 -0.00392 -0.00581 -1.24586 D70 3.00179 0.00019 -0.00394 -0.00349 -0.00742 2.99437 D71 -1.07367 -0.00003 0.00084 -0.00539 -0.00454 -1.07821 D72 3.14032 -0.00014 -0.00108 -0.00510 -0.00617 3.13414 D73 1.09898 -0.00002 -0.00313 -0.00466 -0.00778 1.09120 D74 3.03252 0.00009 0.00110 -0.00375 -0.00264 3.02988 D75 0.96331 -0.00001 -0.00082 -0.00345 -0.00427 0.95904 D76 -1.07802 0.00010 -0.00287 -0.00302 -0.00588 -1.08390 D77 0.86382 0.00025 -0.00102 0.01302 0.01201 0.87583 D78 3.05839 0.00033 0.00348 0.02171 0.02520 3.08359 D79 2.96059 0.00007 0.00109 0.01060 0.01168 2.97227 D80 -1.12802 0.00016 0.00558 0.01928 0.02487 -1.10315 D81 -1.24899 0.00030 0.00073 0.01569 0.01642 -1.23256 D82 0.94559 0.00038 0.00523 0.02438 0.02961 0.97520 D83 -0.86382 -0.00025 0.00102 -0.01302 -0.01201 -0.87583 D84 -2.96059 -0.00007 -0.00109 -0.01060 -0.01168 -2.97227 D85 1.24899 -0.00030 -0.00073 -0.01569 -0.01642 1.23256 D86 -3.05839 -0.00033 -0.00348 -0.02171 -0.02520 -3.08359 D87 1.12802 -0.00016 -0.00558 -0.01928 -0.02487 1.10315 D88 -0.94559 -0.00038 -0.00523 -0.02438 -0.02961 -0.97520 D89 -0.00467 0.00001 0.00020 0.00040 0.00060 -0.00407 D90 3.13780 0.00003 -0.00069 0.00143 0.00074 3.13854 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -3.14069 0.00002 -0.00091 0.00105 0.00014 -3.14055 D93 3.14069 -0.00002 0.00091 -0.00105 -0.00014 3.14055 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 0.00467 -0.00001 -0.00020 -0.00040 -0.00060 0.00407 D96 -3.13780 -0.00003 0.00069 -0.00143 -0.00074 -3.13854 Item Value Threshold Converged? Maximum Force 0.003459 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.044052 0.001800 NO RMS Displacement 0.005062 0.001200 NO Predicted change in Energy=-7.882006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015668 0.006740 -0.058286 2 6 0 0.032447 0.019423 1.460417 3 6 0 1.099140 0.019662 2.319385 4 6 0 0.853436 0.026619 3.722081 5 6 0 -0.498846 0.040250 4.210433 6 6 0 -1.584093 0.046708 3.288384 7 6 0 -1.312478 0.032980 1.946111 8 6 0 -2.245965 0.029222 0.747144 9 6 0 -1.370023 -0.704131 -0.297797 10 1 0 -1.299782 -1.774712 -0.073411 11 1 0 -1.739342 -0.587404 -1.323728 12 6 0 -2.474303 1.471873 0.233643 13 7 0 -1.189508 2.168162 0.121891 14 6 0 -0.142391 1.448367 -0.608484 15 1 0 0.799776 1.992207 -0.467704 16 1 0 -0.327599 1.379324 -1.698161 17 1 0 -1.320236 3.098227 -0.266063 18 1 0 -3.099287 2.031509 0.940370 19 1 0 -3.029261 1.406556 -0.722506 20 1 0 -3.210405 -0.452859 0.939089 21 1 0 -2.594628 0.053881 3.688078 22 7 0 -0.760420 0.039893 5.546915 23 6 0 0.285424 0.031226 6.351737 24 6 0 1.618125 0.017793 5.870457 25 7 0 1.908456 0.012991 4.583101 26 1 0 2.452457 0.009987 6.571125 27 1 0 0.091240 0.033788 7.423835 28 1 0 2.131827 0.006239 1.981207 29 1 0 0.840117 -0.493688 -0.523682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519518 0.000000 3 C 2.626078 1.369548 0.000000 4 C 3.879035 2.406076 1.424070 0.000000 5 C 4.296108 2.800945 2.475892 1.437825 0.000000 6 C 3.696182 2.440371 2.852968 2.475892 1.424070 7 C 2.387470 1.430002 2.440371 2.800945 2.406076 8 C 2.371381 2.387470 3.696182 4.296108 3.879035 9 C 1.548219 2.362577 3.670189 4.651579 4.651579 10 H 2.196076 2.710421 3.834067 4.720900 4.720900 11 H 2.219325 3.355434 4.658088 5.706112 5.706112 12 C 2.876929 3.146169 4.385058 5.033071 4.665493 13 N 2.466193 2.811033 3.831833 4.660600 4.660600 14 C 1.548245 2.520476 3.486404 4.665493 5.033071 15 H 2.185097 2.863271 3.427597 4.628251 5.232735 16 H 2.161128 3.457683 4.474923 5.709963 6.060851 17 H 3.361898 3.780147 4.692066 5.483148 5.483148 18 H 3.821741 3.758549 4.855512 5.232735 4.628251 19 H 3.388571 4.007910 5.312276 6.060851 5.709963 20 H 3.378214 3.318271 4.549799 4.948712 4.277546 21 H 4.548461 3.444588 3.939341 3.448340 2.159940 22 N 5.654559 4.162755 3.724960 2.436130 1.361840 23 C 6.417138 4.897872 4.113652 2.690307 2.280427 24 C 6.149748 4.686452 3.588797 2.280427 2.690307 25 N 5.024417 3.642884 2.404048 1.361840 2.436130 26 H 7.073949 5.654722 4.461934 3.267139 3.779415 27 H 7.482934 5.963725 5.203025 3.779415 3.267139 28 H 2.961633 2.163052 1.086733 2.159940 3.448340 29 H 1.095167 2.202785 2.900629 4.277546 4.948712 6 7 8 9 10 6 C 0.000000 7 C 1.369548 0.000000 8 C 2.626078 1.519518 0.000000 9 C 3.670189 2.362577 1.548219 0.000000 10 H 3.834067 2.710421 2.196076 1.096096 0.000000 11 H 4.658088 3.355434 2.219325 1.096611 1.779384 12 C 3.486404 2.520476 1.548245 2.497370 3.466135 13 N 3.831833 2.811033 2.466193 2.908400 3.949248 14 C 4.385058 3.146169 2.876929 2.497370 3.466135 15 H 4.855512 3.758549 3.821741 3.465132 4.330507 16 H 5.312276 4.007910 3.388571 2.718170 3.678708 17 H 4.692066 3.780147 3.361898 3.802817 4.876789 18 H 3.427597 2.863271 2.185097 3.465132 4.330507 19 H 4.474923 3.457683 2.161128 2.718170 3.678708 20 H 2.900629 2.202785 1.095167 2.231598 2.534350 21 H 1.086733 2.163052 2.961633 4.238094 4.378262 22 N 2.404048 3.642884 5.024417 5.923331 5.930579 23 C 3.588797 4.686452 6.149748 6.891848 6.859797 24 C 4.113652 4.897872 6.417138 6.891848 6.859797 25 N 3.724960 4.162755 5.654559 5.923331 5.930579 26 H 5.203025 5.963725 7.482934 7.893251 7.836728 27 H 4.461934 5.654722 7.073949 7.893251 7.836728 28 H 3.939341 3.444588 4.548461 4.238094 4.378262 29 H 4.549799 3.318271 3.378214 2.231598 2.534350 11 12 13 14 15 11 H 0.000000 12 C 2.684435 0.000000 13 N 3.159949 1.465608 0.000000 14 C 2.684435 2.479424 1.465608 0.000000 15 H 3.719448 3.388545 2.082267 1.096932 0.000000 16 H 2.449742 2.889424 2.162809 1.107459 1.777815 17 H 3.857225 2.055872 1.016179 2.055872 2.399665 18 H 3.719448 1.096932 2.082267 3.388545 4.145710 19 H 2.449742 1.107459 2.162809 2.889424 3.881938 20 H 2.702308 2.178094 3.409045 3.927130 4.902955 21 H 5.124545 3.736081 4.377469 5.139893 5.705227 22 N 6.968324 5.763578 5.843333 6.344659 6.513171 23 C 7.962107 6.864593 6.749289 7.115897 7.114406 24 C 7.962107 7.115897 6.749289 6.864593 6.688818 25 N 6.968324 6.344659 5.843333 5.763578 5.536885 26 H 8.958614 8.159274 7.714548 7.768459 7.497044 27 H 8.958614 7.768459 7.714548 8.159274 8.161729 28 H 5.124545 5.139893 4.377469 3.736081 3.422804 29 H 2.702308 3.927130 3.409045 2.178094 2.486853 16 17 18 19 20 16 H 0.000000 17 H 2.447623 0.000000 18 H 3.881938 2.399665 0.000000 19 H 2.872564 2.447623 1.777815 0.000000 20 H 4.315385 4.199446 2.486853 2.500227 0.000000 21 H 5.992310 5.150471 3.422804 4.633776 2.862326 22 N 7.380551 6.592232 5.536885 6.805957 5.241879 23 C 8.184987 7.468595 6.688818 7.932438 6.461572 24 C 7.932438 7.468595 7.114406 8.184987 6.917702 25 N 6.805957 6.592232 6.513171 7.380551 6.300681 26 H 8.830905 8.397475 8.161729 9.230206 8.000129 27 H 9.230206 8.397475 7.497044 8.830905 7.293121 28 H 4.633776 5.150471 5.705227 5.992310 5.462254 29 H 2.500227 4.199446 4.902955 4.315385 4.306749 21 22 23 24 25 21 H 0.000000 22 N 2.611473 0.000000 23 C 3.923046 1.319698 0.000000 24 C 4.744614 2.400550 1.417005 0.000000 25 N 4.591351 2.837704 2.400550 1.319698 0.000000 26 H 5.812655 3.372311 2.178214 1.089545 2.061114 27 H 4.601106 2.061114 1.089545 2.178214 3.372311 28 H 5.025441 4.591351 4.744614 3.923046 2.611473 29 H 5.462254 6.300681 6.917702 6.461572 5.241879 26 27 28 29 26 H 0.000000 27 H 2.510582 0.000000 28 H 4.601106 5.812655 0.000000 29 H 7.293121 8.000129 2.862326 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 -0.598018 -2.073208 1.185690 2 6 0 -0.395671 -0.642669 0.715001 3 6 0 -0.231453 0.515988 1.426484 4 6 0 -0.065085 1.740585 0.718912 5 6 0 -0.065085 1.740585 -0.718912 6 6 0 -0.231453 0.515988 -1.426484 7 6 0 -0.395671 -0.642669 -0.715001 8 6 0 -0.598018 -2.073208 -1.185690 9 6 0 -1.405725 -2.655213 0.000000 10 1 0 -2.435062 -2.278529 0.000000 11 1 0 -1.436619 -3.751389 0.000000 12 6 0 0.755752 -2.822509 -1.239712 13 7 0 1.501931 -2.589406 0.000000 14 6 0 0.755752 -2.822509 1.239712 15 1 0 1.363321 -2.448354 2.072855 16 1 0 0.542958 -3.891407 1.436282 17 1 0 2.368580 -3.120007 0.000000 18 1 0 1.363321 -2.448354 -2.072855 19 1 0 0.542958 -3.891407 -1.436282 20 1 0 -1.104603 -2.152886 -2.153375 21 1 0 -0.230155 0.548802 -2.512721 22 7 0 0.085009 2.899103 -1.418852 23 6 0 0.232595 4.001475 -0.708502 24 6 0 0.232595 4.001475 0.708502 25 7 0 0.085009 2.899103 1.418852 26 1 0 0.356672 4.935677 1.255291 27 1 0 0.356672 4.935677 -1.255291 28 1 0 -0.230155 0.548802 2.512721 29 1 0 -1.104603 -2.152886 2.153375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4206370 0.3567927 0.3235519 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 1059.6378422042 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179461/Gau-5736.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 Ang= -0.01 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") 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. 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) = -667.458237585 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000299452 -0.000214811 -0.000032121 2 6 0.000512291 0.000040829 -0.000046176 3 6 0.000172346 -0.000094937 0.000051851 4 6 -0.001674565 0.000035554 0.000649825 5 6 0.001703703 0.000001501 -0.000570174 6 6 -0.000101118 -0.000092181 0.000150608 7 6 -0.000422777 0.000050255 0.000291507 8 6 -0.000254661 -0.000209226 0.000167986 9 6 -0.000093089 -0.000391853 -0.000246832 10 1 -0.000032490 0.000120886 -0.000093342 11 1 0.000088101 -0.000099400 0.000246734 12 6 0.000507944 0.000715013 -0.000079966 13 7 -0.000135417 -0.000550973 -0.000359600 14 6 -0.000428999 0.000724458 0.000258394 15 1 -0.000169656 -0.000036375 -0.000166036 16 1 0.000222861 -0.000139013 -0.000121151 17 1 0.000151770 0.000014341 0.000419862 18 1 0.000023758 -0.000038324 -0.000235883 19 1 -0.000251283 -0.000134234 0.000050077 20 1 0.000267997 0.000147520 -0.000073596 21 1 0.000136452 0.000008892 -0.000074289 22 7 0.000358491 -0.000014094 0.000483125 23 6 -0.000344561 0.000017564 -0.000518122 24 6 -0.000065701 0.000014753 -0.000618827 25 7 0.000032691 -0.000010810 0.000600782 26 1 -0.000046032 -0.000014985 -0.000140703 27 1 -0.000054756 -0.000014897 -0.000137552 28 1 -0.000152248 0.000011802 0.000029970 29 1 -0.000250505 0.000152746 0.000113651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703703 RMS 0.000370540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464080 RMS 0.000170398 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.99D-05 DEPred=-7.88D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 1.4270D+00 2.4460D-01 Trust test= 1.27D+00 RLast= 8.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00798 0.00937 0.01344 0.01613 0.01686 Eigenvalues --- 0.01836 0.02157 0.02833 0.02848 0.02861 Eigenvalues --- 0.02863 0.02891 0.02915 0.02991 0.03101 Eigenvalues --- 0.03164 0.03446 0.03540 0.03890 0.04537 Eigenvalues --- 0.04690 0.04990 0.05097 0.05463 0.05705 Eigenvalues --- 0.05945 0.06243 0.06844 0.07494 0.07916 Eigenvalues --- 0.08659 0.08947 0.09262 0.09306 0.10140 Eigenvalues --- 0.12102 0.13855 0.15656 0.15999 0.16000 Eigenvalues --- 0.16135 0.17397 0.17774 0.22370 0.22691 Eigenvalues --- 0.23898 0.24074 0.24999 0.25000 0.25278 Eigenvalues --- 0.26139 0.26797 0.28297 0.29151 0.30941 Eigenvalues --- 0.31677 0.31850 0.31916 0.31989 0.32022 Eigenvalues --- 0.32056 0.32089 0.32272 0.32939 0.33266 Eigenvalues --- 0.33303 0.33333 0.34413 0.36792 0.42061 Eigenvalues --- 0.44559 0.50627 0.50803 0.52607 0.53712 Eigenvalues --- 0.56885 0.58613 0.69862 0.70231 0.77240 Eigenvalues --- 0.78392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02021290D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36056 -0.36056 Iteration 1 RMS(Cart)= 0.00275899 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 ClnCor: largest displacement from symmetrization is 3.84D-08 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87147 0.00003 -0.00104 0.00060 -0.00044 2.87103 R2 2.92571 0.00017 -0.00016 0.00081 0.00065 2.92636 R3 2.92576 0.00029 0.00032 0.00183 0.00215 2.92791 R4 2.06956 -0.00031 0.00031 -0.00096 -0.00065 2.06891 R5 2.58807 -0.00013 -0.00137 0.00038 -0.00099 2.58708 R6 2.70231 0.00015 0.00174 0.00054 0.00228 2.70459 R7 2.69110 -0.00003 0.00041 0.00003 0.00045 2.69155 R8 2.05363 -0.00015 0.00036 -0.00061 -0.00025 2.05338 R9 2.71710 -0.00146 -0.00287 -0.00211 -0.00498 2.71212 R10 2.57350 -0.00006 0.00158 -0.00025 0.00133 2.57484 R11 2.69110 -0.00003 0.00041 0.00003 0.00045 2.69155 R12 2.57350 -0.00006 0.00158 -0.00025 0.00133 2.57484 R13 2.58807 -0.00013 -0.00137 0.00038 -0.00099 2.58708 R14 2.05363 -0.00015 0.00036 -0.00061 -0.00025 2.05338 R15 2.87147 0.00003 -0.00104 0.00060 -0.00044 2.87103 R16 2.92571 0.00017 -0.00016 0.00081 0.00065 2.92636 R17 2.92576 0.00029 0.00032 0.00183 0.00215 2.92791 R18 2.06956 -0.00031 0.00031 -0.00096 -0.00065 2.06891 R19 2.07132 -0.00014 0.00040 -0.00055 -0.00014 2.07118 R20 2.07229 -0.00027 0.00046 -0.00111 -0.00065 2.07164 R21 2.76960 -0.00032 -0.00193 -0.00095 -0.00287 2.76673 R22 2.07290 -0.00019 0.00011 -0.00059 -0.00048 2.07242 R23 2.09279 0.00009 0.00039 0.00011 0.00050 2.09330 R24 2.76960 -0.00032 -0.00193 -0.00095 -0.00287 2.76673 R25 1.92030 -0.00017 -0.00055 -0.00001 -0.00056 1.91974 R26 2.07290 -0.00019 0.00011 -0.00059 -0.00048 2.07242 R27 2.09279 0.00009 0.00039 0.00011 0.00050 2.09330 R28 2.49387 -0.00082 -0.00006 -0.00091 -0.00096 2.49290 R29 2.67775 -0.00019 -0.00069 0.00011 -0.00059 2.67716 R30 2.05894 -0.00013 0.00028 -0.00045 -0.00017 2.05877 R31 2.49387 -0.00082 -0.00006 -0.00091 -0.00096 2.49290 R32 2.05894 -0.00013 0.00028 -0.00045 -0.00017 2.05877 A1 1.75804 0.00006 0.00059 -0.00124 -0.00065 1.75739 A2 1.92836 -0.00002 -0.00031 0.00060 0.00029 1.92866 A3 1.98646 -0.00004 0.00055 -0.00025 0.00030 1.98676 A4 1.87649 -0.00001 -0.00081 0.00110 0.00029 1.87678 A5 1.99109 -0.00002 -0.00017 -0.00021 -0.00038 1.99071 A6 1.91603 0.00003 0.00009 0.00003 0.00012 1.91615 A7 2.28038 0.00018 0.00072 0.00027 0.00099 2.28137 A8 1.88574 -0.00003 -0.00024 -0.00003 -0.00027 1.88547 A9 2.11706 -0.00015 -0.00048 -0.00024 -0.00072 2.11635 A10 2.07533 -0.00003 0.00034 -0.00018 0.00016 2.07549 A11 2.14713 0.00000 0.00054 -0.00014 0.00040 2.14753 A12 2.06069 0.00003 -0.00089 0.00033 -0.00056 2.06014 A13 2.09078 0.00018 0.00014 0.00042 0.00056 2.09134 A14 2.08179 -0.00031 -0.00072 -0.00067 -0.00138 2.08041 A15 2.11060 0.00013 0.00057 0.00024 0.00082 2.11142 A16 2.09078 0.00018 0.00014 0.00042 0.00056 2.09134 A17 2.11060 0.00013 0.00057 0.00024 0.00082 2.11142 A18 2.08179 -0.00031 -0.00072 -0.00067 -0.00138 2.08041 A19 2.07533 -0.00003 0.00034 -0.00018 0.00016 2.07549 A20 2.06069 0.00003 -0.00089 0.00033 -0.00056 2.06014 A21 2.14713 0.00000 0.00054 -0.00014 0.00040 2.14753 A22 2.11706 -0.00015 -0.00048 -0.00024 -0.00072 2.11635 A23 1.88574 -0.00003 -0.00024 -0.00003 -0.00027 1.88547 A24 2.28038 0.00018 0.00072 0.00027 0.00099 2.28137 A25 1.75804 0.00006 0.00059 -0.00124 -0.00065 1.75739 A26 1.92836 -0.00002 -0.00031 0.00060 0.00029 1.92866 A27 1.98646 -0.00004 0.00055 -0.00025 0.00030 1.98676 A28 1.87649 -0.00001 -0.00081 0.00110 0.00029 1.87678 A29 1.99109 -0.00002 -0.00017 -0.00021 -0.00038 1.99071 A30 1.91603 0.00003 0.00009 0.00003 0.00012 1.91615 A31 1.74470 -0.00013 0.00001 -0.00027 -0.00026 1.74444 A32 1.93985 0.00007 -0.00017 0.00051 0.00035 1.94020 A33 1.97194 0.00003 0.00029 -0.00010 0.00019 1.97212 A34 1.93985 0.00007 -0.00017 0.00051 0.00035 1.94020 A35 1.97194 0.00003 0.00029 -0.00010 0.00019 1.97212 A36 1.89343 -0.00006 -0.00024 -0.00048 -0.00072 1.89271 A37 1.91632 0.00000 -0.00130 -0.00004 -0.00134 1.91498 A38 1.92381 0.00000 -0.00005 0.00060 0.00055 1.92436 A39 1.88105 -0.00008 -0.00050 -0.00034 -0.00083 1.88022 A40 1.88201 0.00001 0.00116 -0.00072 0.00044 1.88245 A41 1.98392 0.00015 -0.00001 0.00218 0.00216 1.98609 A42 1.87636 -0.00008 0.00075 -0.00171 -0.00097 1.87539 A43 2.01638 0.00012 0.00008 0.00005 0.00009 2.01647 A44 1.92961 -0.00001 0.00210 0.00255 0.00462 1.93423 A45 1.92961 -0.00001 0.00210 0.00255 0.00462 1.93423 A46 1.91632 0.00000 -0.00130 -0.00004 -0.00134 1.91498 A47 1.92381 0.00000 -0.00005 0.00060 0.00055 1.92436 A48 1.88105 -0.00008 -0.00050 -0.00034 -0.00083 1.88022 A49 1.88201 0.00001 0.00116 -0.00072 0.00044 1.88245 A50 1.98392 0.00015 -0.00001 0.00218 0.00216 1.98609 A51 1.87636 -0.00008 0.00075 -0.00171 -0.00097 1.87539 A52 2.03340 -0.00016 -0.00106 -0.00014 -0.00120 2.03220 A53 2.13918 0.00003 0.00049 -0.00010 0.00039 2.13956 A54 2.04748 -0.00010 -0.00007 -0.00035 -0.00041 2.04706 A55 2.09653 0.00007 -0.00042 0.00045 0.00003 2.09656 A56 2.13918 0.00003 0.00049 -0.00010 0.00039 2.13956 A57 2.09653 0.00007 -0.00042 0.00045 0.00003 2.09656 A58 2.04748 -0.00010 -0.00007 -0.00035 -0.00041 2.04706 A59 2.03340 -0.00016 -0.00106 -0.00014 -0.00120 2.03220 D1 2.65016 -0.00005 -0.00110 -0.00170 -0.00280 2.64736 D2 -0.49174 -0.00007 0.00038 -0.00152 -0.00114 -0.49288 D3 -1.65313 -0.00004 -0.00184 -0.00085 -0.00269 -1.65581 D4 1.48815 -0.00006 -0.00036 -0.00066 -0.00103 1.48713 D5 0.51182 -0.00004 -0.00155 -0.00052 -0.00208 0.50975 D6 -2.63008 -0.00006 -0.00007 -0.00034 -0.00042 -2.63050 D7 0.77283 0.00005 -0.00061 0.00262 0.00202 0.77484 D8 -1.27670 0.00001 -0.00036 0.00197 0.00162 -1.27508 D9 2.87317 0.00002 -0.00013 0.00230 0.00217 2.87534 D10 -1.24616 0.00006 -0.00023 0.00211 0.00188 -1.24428 D11 2.98750 0.00001 0.00002 0.00146 0.00148 2.98898 D12 0.85418 0.00002 0.00025 0.00178 0.00203 0.85621 D13 2.90793 0.00003 0.00036 0.00141 0.00176 2.90969 D14 0.85840 -0.00001 0.00061 0.00076 0.00136 0.85977 D15 -1.27491 0.00000 0.00083 0.00108 0.00191 -1.27300 D16 -0.82497 -0.00003 0.00151 0.00057 0.00207 -0.82290 D17 1.24586 -0.00002 0.00209 0.00004 0.00213 1.24799 D18 -2.99437 -0.00016 0.00267 -0.00188 0.00079 -2.99358 D19 1.07821 0.00003 0.00164 -0.00003 0.00160 1.07980 D20 -3.13414 0.00003 0.00223 -0.00057 0.00165 -3.13249 D21 -1.09120 -0.00011 0.00281 -0.00249 0.00031 -1.09088 D22 -3.02988 0.00001 0.00095 0.00045 0.00139 -3.02849 D23 -0.95904 0.00002 0.00154 -0.00009 0.00145 -0.95760 D24 1.08390 -0.00012 0.00212 -0.00201 0.00011 1.08401 D25 -3.13622 -0.00003 0.00175 -0.00085 0.00089 -3.13533 D26 -0.00399 -0.00001 0.00123 0.00026 0.00149 -0.00250 D27 0.00572 -0.00001 0.00010 -0.00105 -0.00095 0.00476 D28 3.13795 0.00001 -0.00042 0.00006 -0.00036 3.13759 D29 -3.14132 0.00002 -0.00132 -0.00016 -0.00147 3.14040 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 3.14132 -0.00002 0.00132 0.00016 0.00147 -3.14040 D33 -0.00563 0.00001 -0.00010 0.00103 0.00093 -0.00469 D34 3.12988 0.00001 -0.00021 0.00076 0.00055 3.13043 D35 -3.13833 -0.00001 0.00038 -0.00002 0.00036 -3.13796 D36 -0.00282 -0.00001 0.00027 -0.00029 -0.00002 -0.00284 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.13540 0.00000 -0.00011 -0.00028 -0.00040 3.13501 D39 -3.13540 0.00000 0.00011 0.00028 0.00040 -3.13501 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.13944 0.00000 0.00032 0.00007 0.00039 -3.13905 D42 -0.00400 0.00000 0.00021 -0.00021 0.00000 -0.00400 D43 0.00563 -0.00001 0.00010 -0.00103 -0.00093 0.00469 D44 3.13833 0.00001 -0.00038 0.00002 -0.00036 3.13796 D45 -3.12988 -0.00001 0.00021 -0.00076 -0.00055 -3.13043 D46 0.00282 0.00001 -0.00027 0.00029 0.00002 0.00284 D47 0.00400 0.00000 -0.00021 0.00021 0.00000 0.00400 D48 3.13944 0.00000 -0.00032 -0.00007 -0.00039 3.13905 D49 -0.00572 0.00001 -0.00010 0.00105 0.00095 -0.00476 D50 3.13622 0.00003 -0.00175 0.00085 -0.00089 3.13533 D51 -3.13795 -0.00001 0.00042 -0.00006 0.00036 -3.13759 D52 0.00399 0.00001 -0.00123 -0.00026 -0.00149 0.00250 D53 0.49174 0.00007 -0.00038 0.00152 0.00114 0.49288 D54 -1.48815 0.00006 0.00036 0.00066 0.00103 -1.48713 D55 2.63008 0.00006 0.00007 0.00034 0.00042 2.63050 D56 -2.65016 0.00005 0.00110 0.00170 0.00280 -2.64736 D57 1.65313 0.00004 0.00184 0.00085 0.00269 1.65581 D58 -0.51182 0.00004 0.00155 0.00052 0.00208 -0.50975 D59 -0.77283 -0.00005 0.00061 -0.00262 -0.00202 -0.77484 D60 1.27670 -0.00001 0.00036 -0.00197 -0.00162 1.27508 D61 -2.87317 -0.00002 0.00013 -0.00230 -0.00217 -2.87534 D62 1.24616 -0.00006 0.00023 -0.00211 -0.00188 1.24428 D63 -2.98750 -0.00001 -0.00002 -0.00146 -0.00148 -2.98898 D64 -0.85418 -0.00002 -0.00025 -0.00178 -0.00203 -0.85621 D65 -2.90793 -0.00003 -0.00036 -0.00141 -0.00176 -2.90969 D66 -0.85840 0.00001 -0.00061 -0.00076 -0.00136 -0.85977 D67 1.27491 0.00000 -0.00083 -0.00108 -0.00191 1.27300 D68 0.82497 0.00003 -0.00151 -0.00057 -0.00207 0.82290 D69 -1.24586 0.00002 -0.00209 -0.00004 -0.00213 -1.24799 D70 2.99437 0.00016 -0.00267 0.00188 -0.00079 2.99358 D71 -1.07821 -0.00003 -0.00164 0.00003 -0.00160 -1.07980 D72 3.13414 -0.00003 -0.00223 0.00057 -0.00165 3.13249 D73 1.09120 0.00011 -0.00281 0.00249 -0.00031 1.09088 D74 3.02988 -0.00001 -0.00095 -0.00045 -0.00139 3.02849 D75 0.95904 -0.00002 -0.00154 0.00009 -0.00145 0.95760 D76 -1.08390 0.00012 -0.00212 0.00201 -0.00011 -1.08401 D77 0.87583 0.00007 0.00433 0.00112 0.00545 0.88128 D78 3.08359 0.00014 0.00909 0.00690 0.01599 3.09958 D79 2.97227 0.00007 0.00421 0.00139 0.00560 2.97788 D80 -1.10315 0.00014 0.00897 0.00717 0.01614 -1.08701 D81 -1.23256 0.00006 0.00592 0.00010 0.00602 -1.22654 D82 0.97520 0.00013 0.01068 0.00588 0.01656 0.99176 D83 -0.87583 -0.00007 -0.00433 -0.00112 -0.00545 -0.88128 D84 -2.97227 -0.00007 -0.00421 -0.00139 -0.00560 -2.97788 D85 1.23256 -0.00006 -0.00592 -0.00010 -0.00602 1.22654 D86 -3.08359 -0.00014 -0.00909 -0.00690 -0.01599 -3.09958 D87 1.10315 -0.00014 -0.00897 -0.00717 -0.01614 1.08701 D88 -0.97520 -0.00013 -0.01068 -0.00588 -0.01656 -0.99176 D89 -0.00407 0.00000 0.00022 -0.00021 0.00001 -0.00407 D90 3.13854 0.00001 0.00027 -0.00014 0.00013 3.13867 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -3.14055 0.00001 0.00005 0.00008 0.00013 -3.14042 D93 3.14055 -0.00001 -0.00005 -0.00008 -0.00013 3.14042 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 0.00407 0.00000 -0.00022 0.00021 -0.00001 0.00407 D96 -3.13854 -0.00001 -0.00027 0.00014 -0.00013 -3.13867 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.025476 0.001800 NO RMS Displacement 0.002761 0.001200 NO Predicted change in Energy=-1.700462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015540 0.007065 -0.058336 2 6 0 0.032989 0.020623 1.460111 3 6 0 1.098653 0.019862 2.319524 4 6 0 0.852123 0.026947 3.722313 5 6 0 -0.497681 0.040553 4.209770 6 6 0 -1.583626 0.046899 3.288179 7 6 0 -1.313069 0.034191 1.946215 8 6 0 -2.246089 0.029548 0.747186 9 6 0 -1.369441 -0.705995 -0.296133 10 1 0 -1.298365 -1.775959 -0.069453 11 1 0 -1.738791 -0.592595 -1.322056 12 6 0 -2.473858 1.472616 0.231180 13 7 0 -1.189413 2.166794 0.122191 14 6 0 -0.144294 1.449134 -0.610099 15 1 0 0.797462 1.993929 -0.472270 16 1 0 -0.330542 1.378003 -1.699736 17 1 0 -1.315323 3.102586 -0.252582 18 1 0 -3.100393 2.033219 0.935367 19 1 0 -3.028028 1.405194 -0.725589 20 1 0 -3.210427 -0.452045 0.938905 21 1 0 -2.593593 0.053726 3.688953 22 7 0 -0.760487 0.039856 5.546730 23 6 0 0.285261 0.030855 6.350837 24 6 0 1.617669 0.017425 5.869663 25 7 0 1.908389 0.012954 4.582916 26 1 0 2.451948 0.009215 6.570252 27 1 0 0.091060 0.033012 7.422843 28 1 0 2.131587 0.006096 1.982542 29 1 0 0.840031 -0.492873 -0.523842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519283 0.000000 3 C 2.625987 1.369025 0.000000 4 C 3.878987 2.405946 1.424305 0.000000 5 C 4.295382 2.800470 2.474215 1.435190 0.000000 6 C 3.695895 2.440485 2.851954 2.474215 1.424305 7 C 2.387999 1.431207 2.440485 2.800470 2.405946 8 C 2.371649 2.387999 3.695895 4.295382 3.878987 9 C 1.548564 2.362028 3.668790 4.649781 4.649781 10 H 2.196574 2.709202 3.831172 4.717262 4.717262 11 H 2.219499 3.354951 4.656962 5.704588 5.704588 12 C 2.876628 3.146878 4.385716 5.033897 4.667468 13 N 2.464752 2.808977 3.830514 4.659152 4.659152 14 C 1.549382 2.521477 3.488614 4.667468 5.033897 15 H 2.186308 2.865738 3.432459 4.633199 5.235893 16 H 2.161688 3.458218 4.476784 5.711626 6.061268 17 H 3.362948 3.774886 4.684677 5.473314 5.473314 18 H 3.822181 3.760849 4.858136 5.235893 4.633199 19 H 3.387488 4.008011 5.312377 6.061268 5.711626 20 H 3.378250 3.318858 4.549392 4.947838 4.277873 21 H 4.548704 3.444962 3.938167 3.445981 2.159692 22 N 5.654448 4.162983 3.724468 2.434989 1.362545 23 C 6.416272 4.897238 4.112568 2.688956 2.279750 24 C 6.148873 4.685655 3.587878 2.279750 2.688956 25 N 5.024216 3.642676 2.403885 1.362545 2.434989 26 H 7.072954 5.653762 4.460965 3.266575 3.777985 27 H 7.481983 5.963027 5.201854 3.777985 3.266575 28 H 2.962320 2.162697 1.086600 2.159692 3.445981 29 H 1.094822 2.202514 2.900778 4.277873 4.947838 6 7 8 9 10 6 C 0.000000 7 C 1.369025 0.000000 8 C 2.625987 1.519283 0.000000 9 C 3.668790 2.362028 1.548564 0.000000 10 H 3.831172 2.709202 2.196574 1.096020 0.000000 11 H 4.656962 3.354951 2.219499 1.096265 1.778578 12 C 3.488614 2.521477 1.549382 2.498828 3.467766 13 N 3.830514 2.808977 2.464752 2.908663 3.948911 14 C 4.385716 3.146878 2.876628 2.498828 3.467766 15 H 4.858136 3.760849 3.822181 3.466422 4.332067 16 H 5.312377 4.008011 3.387488 2.718908 3.679943 17 H 4.684677 3.774886 3.362948 3.809214 4.882011 18 H 3.432459 2.865738 2.186308 3.466422 4.332067 19 H 4.476784 3.458218 2.161688 2.718908 3.679943 20 H 2.900778 2.202514 1.094822 2.231376 2.534860 21 H 1.086600 2.162697 2.962320 4.237527 4.376183 22 N 2.403885 3.642676 5.024216 5.921670 5.926889 23 C 3.587878 4.685655 6.148873 6.889354 6.855113 24 C 4.112568 4.897238 6.416272 6.889354 6.855113 25 N 3.724468 4.162983 5.654448 5.921670 5.926889 26 H 5.201854 5.963027 7.481983 7.890614 7.831818 27 H 4.460965 5.653762 7.072954 7.890614 7.831818 28 H 3.938167 3.444962 4.548704 4.237527 4.376183 29 H 4.549392 3.318858 3.378250 2.231376 2.534860 11 12 13 14 15 11 H 0.000000 12 C 2.686626 0.000000 13 N 3.162577 1.464090 0.000000 14 C 2.686626 2.476927 1.464090 0.000000 15 H 3.720863 3.386464 2.081091 1.096678 0.000000 16 H 2.451339 2.886380 2.163162 1.107726 1.777197 17 H 3.870073 2.057433 1.015881 2.057433 2.396089 18 H 3.720863 1.096678 2.081091 3.386464 4.144425 19 H 2.451339 1.107726 2.163162 2.886380 3.878808 20 H 2.701372 2.178928 3.407320 3.926202 4.902792 21 H 5.124317 3.739489 4.377050 5.140824 5.707838 22 N 6.966871 5.765719 5.842385 6.346046 6.517206 23 C 7.959822 6.865975 6.747809 7.116928 7.118343 24 C 7.959822 7.116928 6.747809 6.865975 6.693237 25 N 6.966871 6.346046 5.842385 5.765719 5.541960 26 H 8.956171 8.160205 7.713115 7.769896 7.501569 27 H 8.956171 7.769896 7.713115 8.160205 8.165599 28 H 5.124317 5.140824 4.377050 3.739489 3.428917 29 H 2.701372 3.926202 3.407320 2.178928 2.487701 16 17 18 19 20 16 H 0.000000 17 H 2.457282 0.000000 18 H 3.878808 2.396089 0.000000 19 H 2.868123 2.457282 1.777197 0.000000 20 H 4.313379 4.200769 2.487701 2.500629 0.000000 21 H 5.992752 5.144435 3.428917 4.637174 2.863398 22 N 7.381515 6.581806 5.541960 6.807928 5.241777 23 C 8.185704 7.456711 6.693237 7.933631 6.460807 24 C 7.933631 7.456711 7.118343 8.185704 6.916884 25 N 6.807928 6.581806 6.517206 7.381515 6.300580 26 H 8.832244 8.385245 8.165599 9.230828 7.999207 27 H 9.230828 8.385245 7.501569 8.832244 7.292225 28 H 4.637174 5.144435 5.707838 5.992752 5.462251 29 H 2.500629 4.200769 4.902792 4.313379 4.306681 21 22 23 24 25 21 H 0.000000 22 N 2.609944 0.000000 23 C 3.920963 1.319188 0.000000 24 C 4.742524 2.400086 1.416693 0.000000 25 N 4.590062 2.837703 2.400086 1.319188 0.000000 26 H 5.810452 3.371687 2.177877 1.089456 2.060334 27 H 4.598883 2.060334 1.089456 2.177877 3.371687 28 H 5.024085 4.590062 4.742524 3.920963 2.609944 29 H 5.462251 6.300580 6.916884 6.460807 5.241777 26 27 28 29 26 H 0.000000 27 H 2.510234 0.000000 28 H 4.598883 5.810452 0.000000 29 H 7.292225 7.999207 2.863398 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 -0.597839 -2.072983 1.185825 2 6 0 -0.394552 -0.642673 0.715603 3 6 0 -0.231259 0.516178 1.425977 4 6 0 -0.064729 1.740558 0.717595 5 6 0 -0.064729 1.740558 -0.717595 6 6 0 -0.231259 0.516178 -1.425977 7 6 0 -0.394552 -0.642673 -0.715603 8 6 0 -0.597839 -2.072983 -1.185825 9 6 0 -1.407511 -2.652897 0.000000 10 1 0 -2.435888 -2.273819 0.000000 11 1 0 -1.441765 -3.748627 0.000000 12 6 0 0.756023 -2.824562 -1.238463 13 7 0 1.500445 -2.588758 0.000000 14 6 0 0.756023 -2.824562 1.238463 15 1 0 1.364174 -2.453459 2.072213 16 1 0 0.541048 -3.893479 1.434061 17 1 0 2.374627 -3.106272 0.000000 18 1 0 1.364174 -2.453459 -2.072213 19 1 0 0.541048 -3.893479 -1.434061 20 1 0 -1.103967 -2.152874 -2.153341 21 1 0 -0.230138 0.550237 -2.512042 22 7 0 0.085088 2.899145 -1.418852 23 6 0 0.232311 4.000855 -0.708347 24 6 0 0.232311 4.000855 0.708347 25 7 0 0.085088 2.899145 1.418852 26 1 0 0.356029 4.935014 1.255117 27 1 0 0.356029 4.935014 -1.255117 28 1 0 -0.230138 0.550237 2.512042 29 1 0 -1.103967 -2.152874 2.153341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4211874 0.3568136 0.3236059 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 1059.7452539974 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179461/Gau-5736.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 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") 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. 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) = -667.458255777 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000110224 -0.000024568 -0.000121667 2 6 -0.000343625 0.000048630 0.000062574 3 6 0.000331098 -0.000008389 0.000210546 4 6 0.000046727 -0.000015023 0.000166066 5 6 0.000069890 -0.000015257 0.000157701 6 6 -0.000120284 -0.000003840 0.000373554 7 6 0.000305127 0.000042091 -0.000171710 8 6 -0.000162942 -0.000021814 -0.000023018 9 6 -0.000070702 -0.000043885 -0.000194555 10 1 -0.000000838 0.000098664 -0.000005074 11 1 0.000008197 0.000003404 0.000022602 12 6 0.000162658 0.000153516 0.000038879 13 7 -0.000043253 -0.000251090 -0.000112763 14 6 -0.000097525 0.000156139 0.000132839 15 1 0.000005978 -0.000050952 -0.000060099 16 1 0.000071800 -0.000057836 -0.000029894 17 1 0.000032714 -0.000037826 0.000091643 18 1 -0.000043902 -0.000050449 -0.000042086 19 1 -0.000075351 -0.000056353 0.000023247 20 1 0.000072344 0.000071468 -0.000022838 21 1 0.000042245 0.000004291 -0.000062373 22 7 0.000351924 -0.000017358 -0.000119663 23 6 -0.000492172 0.000018897 -0.000030924 24 6 0.000359111 0.000010316 -0.000338349 25 7 -0.000347425 -0.000010308 0.000132894 26 1 -0.000019358 -0.000010364 -0.000040921 27 1 -0.000011441 -0.000010444 -0.000043780 28 1 -0.000072263 0.000005446 -0.000021020 29 1 -0.000068956 0.000072893 0.000028190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492172 RMS 0.000141881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000322565 RMS 0.000067303 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.82D-05 DEPred=-1.70D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 1.4270D+00 1.3669D-01 Trust test= 1.07D+00 RLast= 4.56D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00763 0.00938 0.01326 0.01556 0.01680 Eigenvalues --- 0.01837 0.02157 0.02833 0.02848 0.02860 Eigenvalues --- 0.02863 0.02891 0.02916 0.02991 0.03101 Eigenvalues --- 0.03164 0.03447 0.03540 0.03889 0.04526 Eigenvalues --- 0.04690 0.04992 0.05100 0.05468 0.05708 Eigenvalues --- 0.05852 0.06243 0.06971 0.07496 0.07924 Eigenvalues --- 0.08651 0.08941 0.09219 0.09307 0.10028 Eigenvalues --- 0.12126 0.13880 0.15658 0.15999 0.16000 Eigenvalues --- 0.16089 0.17421 0.17762 0.22370 0.23168 Eigenvalues --- 0.24074 0.24444 0.24999 0.25000 0.25275 Eigenvalues --- 0.25910 0.26789 0.28667 0.29152 0.30928 Eigenvalues --- 0.31658 0.31848 0.31916 0.31993 0.32022 Eigenvalues --- 0.32056 0.32135 0.32159 0.32798 0.33266 Eigenvalues --- 0.33304 0.33333 0.33833 0.36784 0.42251 Eigenvalues --- 0.44600 0.49150 0.50799 0.52681 0.54381 Eigenvalues --- 0.56884 0.60071 0.69267 0.70232 0.74564 Eigenvalues --- 0.77240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.33510026D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09175 -0.10166 0.00991 Iteration 1 RMS(Cart)= 0.00056040 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 1.90D-09 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87103 0.00015 -0.00001 0.00043 0.00042 2.87145 R2 2.92636 0.00005 0.00006 0.00015 0.00021 2.92658 R3 2.92791 -0.00011 0.00019 -0.00039 -0.00020 2.92771 R4 2.06891 -0.00010 -0.00007 -0.00019 -0.00026 2.06865 R5 2.58708 0.00025 -0.00005 0.00040 0.00035 2.58743 R6 2.70459 -0.00017 0.00016 -0.00039 -0.00023 2.70436 R7 2.69155 -0.00003 0.00003 -0.00011 -0.00008 2.69147 R8 2.05338 -0.00006 -0.00003 -0.00013 -0.00016 2.05322 R9 2.71212 -0.00012 -0.00038 -0.00028 -0.00065 2.71146 R10 2.57484 -0.00028 0.00008 -0.00041 -0.00033 2.57451 R11 2.69155 -0.00003 0.00003 -0.00011 -0.00008 2.69147 R12 2.57484 -0.00028 0.00008 -0.00041 -0.00033 2.57451 R13 2.58708 0.00025 -0.00005 0.00040 0.00035 2.58743 R14 2.05338 -0.00006 -0.00003 -0.00013 -0.00016 2.05322 R15 2.87103 0.00015 -0.00001 0.00043 0.00042 2.87145 R16 2.92636 0.00005 0.00006 0.00015 0.00021 2.92658 R17 2.92791 -0.00011 0.00019 -0.00039 -0.00020 2.92771 R18 2.06891 -0.00010 -0.00007 -0.00019 -0.00026 2.06865 R19 2.07118 -0.00009 -0.00002 -0.00023 -0.00026 2.07092 R20 2.07164 -0.00002 -0.00007 0.00002 -0.00005 2.07159 R21 2.76673 -0.00010 -0.00021 -0.00027 -0.00048 2.76625 R22 2.07242 -0.00003 -0.00005 -0.00002 -0.00006 2.07236 R23 2.09330 0.00002 0.00004 0.00007 0.00011 2.09341 R24 2.76673 -0.00010 -0.00021 -0.00027 -0.00048 2.76625 R25 1.91974 -0.00007 -0.00004 -0.00014 -0.00018 1.91956 R26 2.07242 -0.00003 -0.00005 -0.00002 -0.00006 2.07236 R27 2.09330 0.00002 0.00004 0.00007 0.00011 2.09341 R28 2.49290 -0.00032 -0.00009 -0.00040 -0.00049 2.49242 R29 2.67716 0.00023 -0.00003 0.00038 0.00034 2.67751 R30 2.05877 -0.00004 -0.00002 -0.00006 -0.00009 2.05869 R31 2.49290 -0.00032 -0.00009 -0.00040 -0.00049 2.49242 R32 2.05877 -0.00004 -0.00002 -0.00006 -0.00009 2.05869 A1 1.75739 0.00002 -0.00008 0.00048 0.00040 1.75779 A2 1.92866 0.00000 0.00004 -0.00009 -0.00005 1.92860 A3 1.98676 0.00000 0.00001 0.00014 0.00015 1.98691 A4 1.87678 -0.00002 0.00005 -0.00057 -0.00052 1.87626 A5 1.99071 0.00001 -0.00003 0.00017 0.00014 1.99085 A6 1.91615 -0.00001 0.00001 -0.00014 -0.00013 1.91602 A7 2.28137 -0.00001 0.00007 -0.00010 -0.00003 2.28134 A8 1.88547 0.00001 -0.00002 0.00006 0.00004 1.88550 A9 2.11635 -0.00001 -0.00005 0.00004 -0.00001 2.11634 A10 2.07549 -0.00004 0.00001 -0.00017 -0.00016 2.07532 A11 2.14753 -0.00002 0.00002 -0.00021 -0.00018 2.14735 A12 2.06014 0.00006 -0.00003 0.00037 0.00035 2.06048 A13 2.09134 0.00004 0.00005 0.00013 0.00017 2.09152 A14 2.08041 -0.00004 -0.00011 -0.00002 -0.00013 2.08028 A15 2.11142 0.00000 0.00006 -0.00011 -0.00005 2.11137 A16 2.09134 0.00004 0.00005 0.00013 0.00017 2.09152 A17 2.11142 0.00000 0.00006 -0.00011 -0.00005 2.11137 A18 2.08041 -0.00004 -0.00011 -0.00002 -0.00013 2.08028 A19 2.07549 -0.00004 0.00001 -0.00017 -0.00016 2.07532 A20 2.06014 0.00006 -0.00003 0.00037 0.00035 2.06048 A21 2.14753 -0.00002 0.00002 -0.00021 -0.00018 2.14735 A22 2.11635 -0.00001 -0.00005 0.00004 -0.00001 2.11634 A23 1.88547 0.00001 -0.00002 0.00006 0.00004 1.88550 A24 2.28137 -0.00001 0.00007 -0.00010 -0.00003 2.28134 A25 1.75739 0.00002 -0.00008 0.00048 0.00040 1.75779 A26 1.92866 0.00000 0.00004 -0.00009 -0.00005 1.92860 A27 1.98676 0.00000 0.00001 0.00014 0.00015 1.98691 A28 1.87678 -0.00002 0.00005 -0.00057 -0.00052 1.87626 A29 1.99071 0.00001 -0.00003 0.00017 0.00014 1.99085 A30 1.91615 -0.00001 0.00001 -0.00014 -0.00013 1.91602 A31 1.74444 -0.00004 -0.00002 -0.00002 -0.00005 1.74439 A32 1.94020 -0.00001 0.00004 -0.00017 -0.00014 1.94007 A33 1.97212 0.00003 0.00001 0.00010 0.00010 1.97223 A34 1.94020 -0.00001 0.00004 -0.00017 -0.00014 1.94007 A35 1.97212 0.00003 0.00001 0.00010 0.00010 1.97223 A36 1.89271 0.00000 -0.00006 0.00015 0.00009 1.89280 A37 1.91498 -0.00004 -0.00009 -0.00033 -0.00042 1.91456 A38 1.92436 -0.00002 0.00005 -0.00017 -0.00012 1.92424 A39 1.88022 -0.00003 -0.00006 -0.00042 -0.00049 1.87973 A40 1.88245 0.00006 0.00001 0.00071 0.00072 1.88317 A41 1.98609 0.00006 0.00020 0.00050 0.00070 1.98678 A42 1.87539 -0.00003 -0.00011 -0.00030 -0.00041 1.87498 A43 2.01647 0.00011 0.00001 0.00075 0.00075 2.01723 A44 1.93423 -0.00003 0.00037 0.00037 0.00073 1.93496 A45 1.93423 -0.00003 0.00037 0.00037 0.00073 1.93496 A46 1.91498 -0.00004 -0.00009 -0.00033 -0.00042 1.91456 A47 1.92436 -0.00002 0.00005 -0.00017 -0.00012 1.92424 A48 1.88022 -0.00003 -0.00006 -0.00042 -0.00049 1.87973 A49 1.88245 0.00006 0.00001 0.00071 0.00072 1.88317 A50 1.98609 0.00006 0.00020 0.00050 0.00070 1.98678 A51 1.87539 -0.00003 -0.00011 -0.00030 -0.00041 1.87498 A52 2.03220 0.00007 -0.00008 0.00037 0.00029 2.03249 A53 2.13956 -0.00007 0.00002 -0.00026 -0.00024 2.13932 A54 2.04706 0.00001 -0.00004 0.00006 0.00003 2.04709 A55 2.09656 0.00005 0.00001 0.00020 0.00021 2.09677 A56 2.13956 -0.00007 0.00002 -0.00026 -0.00024 2.13932 A57 2.09656 0.00005 0.00001 0.00020 0.00021 2.09677 A58 2.04706 0.00001 -0.00004 0.00006 0.00003 2.04709 A59 2.03220 0.00007 -0.00008 0.00037 0.00029 2.03249 D1 2.64736 0.00001 -0.00023 0.00044 0.00021 2.64757 D2 -0.49288 0.00001 -0.00012 0.00054 0.00042 -0.49246 D3 -1.65581 0.00000 -0.00020 0.00000 -0.00020 -1.65601 D4 1.48713 0.00000 -0.00008 0.00010 0.00002 1.48714 D5 0.50975 -0.00002 -0.00015 -0.00015 -0.00030 0.50945 D6 -2.63050 -0.00002 -0.00004 -0.00005 -0.00008 -2.63058 D7 0.77484 -0.00005 0.00020 -0.00101 -0.00081 0.77403 D8 -1.27508 0.00000 0.00016 -0.00073 -0.00057 -1.27566 D9 2.87534 -0.00002 0.00020 -0.00087 -0.00067 2.87467 D10 -1.24428 -0.00004 0.00018 -0.00092 -0.00075 -1.24503 D11 2.98898 0.00000 0.00014 -0.00064 -0.00051 2.98847 D12 0.85621 -0.00001 0.00018 -0.00078 -0.00060 0.85561 D13 2.90969 -0.00002 0.00015 -0.00045 -0.00029 2.90940 D14 0.85977 0.00002 0.00011 -0.00017 -0.00006 0.85971 D15 -1.27300 0.00001 0.00015 -0.00030 -0.00015 -1.27315 D16 -0.82290 -0.00002 0.00015 -0.00028 -0.00013 -0.82303 D17 1.24799 0.00001 0.00014 0.00028 0.00042 1.24841 D18 -2.99358 -0.00005 0.00000 -0.00042 -0.00042 -2.99400 D19 1.07980 -0.00001 0.00010 -0.00005 0.00005 1.07985 D20 -3.13249 0.00003 0.00009 0.00051 0.00061 -3.13189 D21 -1.09088 -0.00003 -0.00005 -0.00018 -0.00023 -1.09112 D22 -3.02849 -0.00001 0.00010 -0.00030 -0.00020 -3.02869 D23 -0.95760 0.00002 0.00009 0.00027 0.00036 -0.95724 D24 1.08401 -0.00004 -0.00005 -0.00043 -0.00048 1.08353 D25 -3.13533 0.00000 0.00003 0.00010 0.00013 -3.13520 D26 -0.00250 0.00000 0.00010 0.00023 0.00033 -0.00217 D27 0.00476 0.00000 -0.00009 -0.00002 -0.00011 0.00465 D28 3.13759 0.00001 -0.00002 0.00011 0.00009 3.13768 D29 3.14040 0.00000 -0.00010 -0.00009 -0.00019 3.14021 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 -3.14040 0.00000 0.00010 0.00009 0.00019 -3.14021 D33 -0.00469 0.00000 0.00009 0.00002 0.00011 -0.00459 D34 3.13043 0.00001 0.00006 0.00023 0.00029 3.13072 D35 -3.13796 0.00000 0.00002 -0.00010 -0.00008 -3.13804 D36 -0.00284 0.00000 -0.00001 0.00011 0.00010 -0.00274 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.13501 0.00001 -0.00003 0.00022 0.00019 3.13519 D39 -3.13501 -0.00001 0.00003 -0.00022 -0.00019 -3.13519 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.13905 -0.00001 0.00003 -0.00039 -0.00036 -3.13941 D42 -0.00400 -0.00001 -0.00001 -0.00017 -0.00018 -0.00418 D43 0.00469 0.00000 -0.00009 -0.00002 -0.00011 0.00459 D44 3.13796 0.00000 -0.00002 0.00010 0.00008 3.13804 D45 -3.13043 -0.00001 -0.00006 -0.00023 -0.00029 -3.13072 D46 0.00284 0.00000 0.00001 -0.00011 -0.00010 0.00274 D47 0.00400 0.00001 0.00001 0.00017 0.00018 0.00418 D48 3.13905 0.00001 -0.00003 0.00039 0.00036 3.13941 D49 -0.00476 0.00000 0.00009 0.00002 0.00011 -0.00465 D50 3.13533 0.00000 -0.00003 -0.00010 -0.00013 3.13520 D51 -3.13759 -0.00001 0.00002 -0.00011 -0.00009 -3.13768 D52 0.00250 0.00000 -0.00010 -0.00023 -0.00033 0.00217 D53 0.49288 -0.00001 0.00012 -0.00054 -0.00042 0.49246 D54 -1.48713 0.00000 0.00008 -0.00010 -0.00002 -1.48714 D55 2.63050 0.00002 0.00004 0.00005 0.00008 2.63058 D56 -2.64736 -0.00001 0.00023 -0.00044 -0.00021 -2.64757 D57 1.65581 0.00000 0.00020 0.00000 0.00020 1.65601 D58 -0.50975 0.00002 0.00015 0.00015 0.00030 -0.50945 D59 -0.77484 0.00005 -0.00020 0.00101 0.00081 -0.77403 D60 1.27508 0.00000 -0.00016 0.00073 0.00057 1.27566 D61 -2.87534 0.00002 -0.00020 0.00087 0.00067 -2.87467 D62 1.24428 0.00004 -0.00018 0.00092 0.00075 1.24503 D63 -2.98898 0.00000 -0.00014 0.00064 0.00051 -2.98847 D64 -0.85621 0.00001 -0.00018 0.00078 0.00060 -0.85561 D65 -2.90969 0.00002 -0.00015 0.00045 0.00029 -2.90940 D66 -0.85977 -0.00002 -0.00011 0.00017 0.00006 -0.85971 D67 1.27300 -0.00001 -0.00015 0.00030 0.00015 1.27315 D68 0.82290 0.00002 -0.00015 0.00028 0.00013 0.82303 D69 -1.24799 -0.00001 -0.00014 -0.00028 -0.00042 -1.24841 D70 2.99358 0.00005 0.00000 0.00042 0.00042 2.99400 D71 -1.07980 0.00001 -0.00010 0.00005 -0.00005 -1.07985 D72 3.13249 -0.00003 -0.00009 -0.00051 -0.00061 3.13189 D73 1.09088 0.00003 0.00005 0.00018 0.00023 1.09112 D74 3.02849 0.00001 -0.00010 0.00030 0.00020 3.02869 D75 0.95760 -0.00002 -0.00009 -0.00027 -0.00036 0.95724 D76 -1.08401 0.00004 0.00005 0.00043 0.00048 -1.08353 D77 0.88128 0.00001 0.00038 -0.00010 0.00028 0.88156 D78 3.09958 0.00002 0.00122 0.00136 0.00257 3.10216 D79 2.97788 -0.00001 0.00040 -0.00007 0.00033 2.97820 D80 -1.08701 0.00001 0.00123 0.00139 0.00262 -1.08438 D81 -1.22654 0.00004 0.00039 0.00034 0.00073 -1.22581 D82 0.99176 0.00005 0.00123 0.00180 0.00303 0.99479 D83 -0.88128 -0.00001 -0.00038 0.00010 -0.00028 -0.88156 D84 -2.97788 0.00001 -0.00040 0.00007 -0.00033 -2.97820 D85 1.22654 -0.00004 -0.00039 -0.00034 -0.00073 1.22581 D86 -3.09958 -0.00002 -0.00122 -0.00136 -0.00257 -3.10216 D87 1.08701 -0.00001 -0.00123 -0.00139 -0.00262 1.08438 D88 -0.99176 -0.00005 -0.00123 -0.00180 -0.00303 -0.99479 D89 -0.00407 -0.00001 -0.00001 -0.00018 -0.00018 -0.00425 D90 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -3.14042 0.00001 0.00001 0.00019 0.00020 -3.14022 D93 3.14042 -0.00001 -0.00001 -0.00019 -0.00020 3.14022 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 0.00407 0.00001 0.00001 0.00018 0.00018 0.00425 D96 -3.13867 0.00000 0.00000 -0.00001 -0.00001 -3.13868 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004494 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-1.379396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015500 0.006991 -0.058406 2 6 0 0.032979 0.020634 1.460262 3 6 0 1.098775 0.019718 2.319804 4 6 0 0.852008 0.026775 3.722510 5 6 0 -0.497471 0.040378 4.209848 6 6 0 -1.583544 0.046756 3.288473 7 6 0 -1.312964 0.034201 1.946324 8 6 0 -2.246167 0.029476 0.747157 9 6 0 -1.369694 -0.705542 -0.296847 10 1 0 -1.298853 -1.775520 -0.070816 11 1 0 -1.739000 -0.591371 -1.322670 12 6 0 -2.473939 1.472443 0.231192 13 7 0 -1.189418 2.165943 0.122202 14 6 0 -0.144227 1.448960 -0.610140 15 1 0 0.797684 1.993500 -0.472618 16 1 0 -0.329994 1.377295 -1.699882 17 1 0 -1.314463 3.102693 -0.250203 18 1 0 -3.100793 2.032796 0.935244 19 1 0 -3.028556 1.404496 -0.725347 20 1 0 -3.210445 -0.451959 0.938783 21 1 0 -2.593501 0.053659 3.689041 22 7 0 -0.760178 0.039871 5.546652 23 6 0 0.285174 0.031263 6.350854 24 6 0 1.617753 0.017831 5.869618 25 7 0 1.908101 0.012975 4.583052 26 1 0 2.452149 0.009763 6.570000 27 1 0 0.090754 0.033565 7.422774 28 1 0 2.131572 0.006030 1.982669 29 1 0 0.839969 -0.492787 -0.523949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519503 0.000000 3 C 2.626339 1.369210 0.000000 4 C 3.879212 2.405953 1.424264 0.000000 5 C 4.295510 2.800356 2.474004 1.434843 0.000000 6 C 3.696207 2.440529 2.851997 2.474004 1.424264 7 C 2.388116 1.431084 2.440529 2.800356 2.405953 8 C 2.371774 2.388116 3.696207 4.295510 3.879212 9 C 1.548677 2.362680 3.669633 4.650535 4.650535 10 H 2.196474 2.710008 3.832305 4.718452 4.718452 11 H 2.219652 3.355469 4.657684 5.705196 5.705196 12 C 2.876689 3.146903 4.386000 5.034002 4.667649 13 N 2.464097 2.808382 3.830348 4.658934 4.658934 14 C 1.549275 2.521524 3.488891 4.667649 5.034002 15 H 2.186105 2.865833 3.432797 4.633579 5.236182 16 H 2.161268 3.458148 4.476860 5.711687 6.061379 17 H 3.362657 3.773643 4.683310 5.471500 5.471500 18 H 3.822338 3.760980 4.858587 5.236182 4.633579 19 H 3.387674 4.008111 5.312760 6.061379 5.711687 20 H 3.378269 3.318898 4.549624 4.947913 4.278142 21 H 4.548806 3.444843 3.938130 3.445776 2.159806 22 N 5.654406 4.162697 3.724065 2.434504 1.362372 23 C 6.416355 4.897102 4.112353 2.688776 2.279588 24 C 6.148911 4.685503 3.587551 2.279588 2.688776 25 N 5.024283 3.642521 2.403611 1.362372 2.434504 26 H 7.072840 5.653488 4.460480 3.266335 3.777765 27 H 7.481982 5.962806 5.201596 3.777765 3.266335 28 H 2.962416 2.162687 1.086516 2.159806 3.445776 29 H 1.094684 2.202709 2.901133 4.278142 4.947913 6 7 8 9 10 6 C 0.000000 7 C 1.369210 0.000000 8 C 2.626339 1.519503 0.000000 9 C 3.669633 2.362680 1.548677 0.000000 10 H 3.832305 2.710008 2.196474 1.095884 0.000000 11 H 4.657684 3.355469 2.219652 1.096236 1.778504 12 C 3.488891 2.521524 1.549275 2.498360 3.467175 13 N 3.830348 2.808382 2.464097 2.907495 3.947703 14 C 4.386000 3.146903 2.876689 2.498360 3.467175 15 H 4.858587 3.760980 3.822338 3.466014 4.331561 16 H 5.312760 4.008111 3.387674 2.718031 3.678693 17 H 4.683310 3.773643 3.362657 3.808921 4.881535 18 H 3.432797 2.865833 2.186105 3.466014 4.331561 19 H 4.476860 3.458148 2.161268 2.718031 3.678693 20 H 2.901133 2.202709 1.094684 2.231468 2.534816 21 H 1.086516 2.162687 2.962416 4.238089 4.377046 22 N 2.403611 3.642521 5.024283 5.922300 5.928048 23 C 3.587551 4.685503 6.148911 6.890095 6.856490 24 C 4.112353 4.897102 6.416355 6.890095 6.856490 25 N 3.724065 4.162697 5.654406 5.922300 5.928048 26 H 5.201596 5.962806 7.481982 7.891244 7.833114 27 H 4.460480 5.653488 7.072840 7.891244 7.833114 28 H 3.938130 3.444843 4.548806 4.238089 4.377046 29 H 4.549624 3.318898 3.378269 2.231468 2.534816 11 12 13 14 15 11 H 0.000000 12 C 2.685881 0.000000 13 N 3.161088 1.463836 0.000000 14 C 2.685881 2.477086 1.463836 0.000000 15 H 3.720069 3.386793 2.081375 1.096645 0.000000 16 H 2.450150 2.886971 2.163462 1.107783 1.776948 17 H 3.869952 2.057630 1.015787 2.057630 2.396026 18 H 3.720069 1.096645 2.081375 3.386793 4.145087 19 H 2.450150 1.107783 2.163462 2.886971 3.879549 20 H 2.701621 2.178635 3.406577 3.926112 4.902797 21 H 5.124791 3.739514 4.376704 5.140892 5.708111 22 N 6.967363 5.765705 5.842010 6.345945 6.517301 23 C 7.960397 6.865855 6.747398 7.116860 7.118484 24 C 7.960397 7.116860 6.747398 6.865855 6.693261 25 N 6.967363 6.345945 5.842010 5.765705 5.542140 26 H 8.956636 8.160041 7.712602 7.769612 7.501396 27 H 8.956636 7.769612 7.712602 8.160041 8.165679 28 H 5.124791 5.140892 4.376704 3.739514 3.428955 29 H 2.701621 3.926112 3.406577 2.178635 2.487176 16 17 18 19 20 16 H 0.000000 17 H 2.459217 0.000000 18 H 3.879549 2.396026 0.000000 19 H 2.869267 2.459217 1.776948 0.000000 20 H 4.313435 4.200475 2.487176 2.499767 0.000000 21 H 5.992994 5.142975 3.428955 4.636902 2.863598 22 N 7.381465 6.579639 5.542140 6.807768 5.241962 23 C 8.185633 7.454293 6.693261 7.933423 6.460911 24 C 7.933423 7.454293 7.118484 8.185633 6.917033 25 N 6.807768 6.579639 6.517301 7.381465 6.300507 26 H 8.831841 8.382646 8.165679 9.230682 7.999298 27 H 9.230682 8.382646 7.501396 8.831841 7.292173 28 H 4.636902 5.142975 5.708111 5.992994 5.462289 29 H 2.499767 4.200475 4.902797 4.313435 4.306635 21 22 23 24 25 21 H 0.000000 22 N 2.609977 0.000000 23 C 3.920780 1.318930 0.000000 24 C 4.742453 2.399865 1.416876 0.000000 25 N 4.589699 2.837069 2.399865 1.318930 0.000000 26 H 5.810373 3.371527 2.178134 1.089411 2.060087 27 H 4.598520 2.060087 1.089411 2.178134 3.371527 28 H 5.023971 4.589699 4.742453 3.920780 2.609977 29 H 5.462289 6.300507 6.917033 6.460911 5.241962 26 27 28 29 26 H 0.000000 27 H 2.510772 0.000000 28 H 4.598520 5.810373 0.000000 29 H 7.292173 7.999298 2.863598 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 -0.597704 -2.073097 1.185887 2 6 0 -0.394433 -0.642591 0.715542 3 6 0 -0.231371 0.516459 1.425998 4 6 0 -0.064998 1.740700 0.717422 5 6 0 -0.064998 1.740700 -0.717422 6 6 0 -0.231371 0.516459 -1.425998 7 6 0 -0.394433 -0.642591 -0.715542 8 6 0 -0.597704 -2.073097 -1.185887 9 6 0 -1.406900 -2.653851 0.000000 10 1 0 -2.435416 -2.275543 0.000000 11 1 0 -1.440281 -3.749579 0.000000 12 6 0 0.756128 -2.824508 -1.238543 13 7 0 1.499861 -2.588525 0.000000 14 6 0 0.756128 -2.824508 1.238543 15 1 0 1.363965 -2.453553 2.072543 16 1 0 0.540730 -3.893309 1.434633 17 1 0 2.375376 -3.103595 0.000000 18 1 0 1.363965 -2.453553 -2.072543 19 1 0 0.540730 -3.893309 -1.434633 20 1 0 -1.103678 -2.153121 -2.153317 21 1 0 -0.230203 0.550319 -2.511986 22 7 0 0.084891 2.899162 -1.418535 23 6 0 0.232400 4.000787 -0.708438 24 6 0 0.232400 4.000787 0.708438 25 7 0 0.084891 2.899162 1.418535 26 1 0 0.356158 4.934783 1.255386 27 1 0 0.356158 4.934783 -1.255386 28 1 0 -0.230203 0.550319 2.511986 29 1 0 -1.103678 -2.153121 2.153317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4214473 0.3568144 0.3235987 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 1059.7766134125 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179461/Gau-5736.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000029 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) = -667.458257431 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0096 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000023450 0.000009250 -0.000049207 2 6 -0.000225331 -0.000019743 0.000005952 3 6 0.000121652 -0.000000800 0.000067703 4 6 0.000149980 -0.000001607 -0.000018741 5 6 -0.000127352 0.000001189 0.000081412 6 6 -0.000050323 0.000000934 0.000129809 7 6 0.000176753 -0.000023796 -0.000139254 8 6 -0.000049308 0.000009984 -0.000022932 9 6 0.000008734 -0.000048434 0.000025537 10 1 -0.000000760 0.000002033 -0.000002160 11 1 0.000008313 0.000014746 0.000022608 12 6 0.000078918 0.000051229 0.000018879 13 7 -0.000030558 -0.000056407 -0.000083042 14 6 -0.000047721 0.000052506 0.000064612 15 1 -0.000013952 0.000017272 -0.000001777 16 1 0.000017081 -0.000000234 -0.000009860 17 1 0.000012222 -0.000007346 0.000034047 18 1 0.000009903 0.000017032 -0.000010392 19 1 -0.000019441 0.000000134 0.000003329 20 1 0.000011084 0.000006104 0.000001215 21 1 0.000004922 -0.000000977 -0.000018231 22 7 0.000120714 -0.000007240 -0.000034607 23 6 -0.000252276 -0.000000396 0.000031882 24 6 0.000214388 -0.000005100 -0.000136645 25 7 -0.000115080 -0.000004863 0.000050546 26 1 -0.000005718 -0.000005453 -0.000002355 27 1 0.000002796 -0.000005539 -0.000005429 28 1 -0.000015450 -0.000000772 -0.000010874 29 1 -0.000007640 0.000006293 0.000007976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252276 RMS 0.000067087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172655 RMS 0.000026301 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.65D-06 DEPred=-1.38D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-03 DXNew= 1.4270D+00 2.4389D-02 Trust test= 1.20D+00 RLast= 8.13D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00764 0.00938 0.01305 0.01474 0.01677 Eigenvalues --- 0.01837 0.02157 0.02833 0.02846 0.02857 Eigenvalues --- 0.02863 0.02891 0.02917 0.02991 0.03100 Eigenvalues --- 0.03164 0.03442 0.03541 0.03884 0.04640 Eigenvalues --- 0.04689 0.04993 0.05096 0.05494 0.05710 Eigenvalues --- 0.05779 0.06242 0.07238 0.07496 0.07929 Eigenvalues --- 0.08650 0.08938 0.09308 0.09645 0.09973 Eigenvalues --- 0.12134 0.13960 0.15306 0.15999 0.16000 Eigenvalues --- 0.16127 0.17522 0.17763 0.22329 0.22370 Eigenvalues --- 0.24074 0.24119 0.24999 0.25000 0.25276 Eigenvalues --- 0.25682 0.26789 0.28494 0.29152 0.31077 Eigenvalues --- 0.31601 0.31870 0.31916 0.31980 0.32022 Eigenvalues --- 0.32056 0.32125 0.32420 0.32841 0.33266 Eigenvalues --- 0.33307 0.33333 0.33579 0.36785 0.43566 Eigenvalues --- 0.44343 0.46464 0.50799 0.52151 0.55275 Eigenvalues --- 0.56884 0.58457 0.69857 0.70229 0.72692 Eigenvalues --- 0.77240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.22538547D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17249 -0.10755 -0.11409 0.04914 Iteration 1 RMS(Cart)= 0.00019912 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 2.88D-08 for atom 27. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87145 0.00001 0.00019 -0.00009 0.00009 2.87154 R2 2.92658 0.00000 0.00010 -0.00005 0.00006 2.92663 R3 2.92771 0.00002 0.00006 -0.00003 0.00003 2.92774 R4 2.06865 -0.00001 -0.00013 0.00006 -0.00007 2.06859 R5 2.58743 0.00010 0.00018 0.00005 0.00024 2.58767 R6 2.70436 -0.00012 -0.00013 -0.00017 -0.00030 2.70405 R7 2.69147 -0.00001 -0.00004 -0.00002 -0.00006 2.69141 R8 2.05322 -0.00001 -0.00009 0.00004 -0.00005 2.05317 R9 2.71146 0.00010 -0.00005 0.00015 0.00011 2.71157 R10 2.57451 -0.00007 -0.00019 0.00000 -0.00019 2.57432 R11 2.69147 -0.00001 -0.00004 -0.00002 -0.00006 2.69141 R12 2.57451 -0.00007 -0.00019 0.00000 -0.00019 2.57432 R13 2.58743 0.00010 0.00018 0.00005 0.00024 2.58767 R14 2.05322 -0.00001 -0.00009 0.00004 -0.00005 2.05317 R15 2.87145 0.00001 0.00019 -0.00009 0.00009 2.87154 R16 2.92658 0.00000 0.00010 -0.00005 0.00006 2.92663 R17 2.92771 0.00002 0.00006 -0.00003 0.00003 2.92774 R18 2.06865 -0.00001 -0.00013 0.00006 -0.00007 2.06859 R19 2.07092 0.00000 -0.00011 0.00008 -0.00002 2.07090 R20 2.07159 -0.00002 -0.00011 0.00004 -0.00008 2.07151 R21 2.76625 -0.00007 -0.00001 -0.00032 -0.00033 2.76592 R22 2.07236 -0.00001 -0.00006 0.00004 -0.00002 2.07234 R23 2.09341 0.00001 0.00000 0.00005 0.00005 2.09346 R24 2.76625 -0.00007 -0.00001 -0.00032 -0.00033 2.76592 R25 1.91956 -0.00002 0.00001 -0.00010 -0.00009 1.91947 R26 2.07236 -0.00001 -0.00006 0.00004 -0.00002 2.07234 R27 2.09341 0.00001 0.00000 0.00005 0.00005 2.09346 R28 2.49242 -0.00009 -0.00014 -0.00007 -0.00021 2.49220 R29 2.67751 0.00017 0.00012 0.00027 0.00038 2.67789 R30 2.05869 -0.00001 -0.00006 0.00004 -0.00002 2.05867 R31 2.49242 -0.00009 -0.00014 -0.00007 -0.00021 2.49220 R32 2.05869 -0.00001 -0.00006 0.00004 -0.00002 2.05867 A1 1.75779 -0.00001 -0.00005 -0.00010 -0.00015 1.75764 A2 1.92860 0.00000 0.00005 -0.00003 0.00003 1.92863 A3 1.98691 0.00000 -0.00003 0.00000 -0.00003 1.98688 A4 1.87626 0.00001 0.00004 0.00005 0.00009 1.87636 A5 1.99085 0.00000 0.00002 0.00002 0.00005 1.99089 A6 1.91602 0.00000 -0.00003 0.00003 0.00001 1.91603 A7 2.28134 -0.00003 -0.00004 -0.00010 -0.00014 2.28120 A8 1.88550 0.00001 0.00002 0.00004 0.00006 1.88557 A9 2.11634 0.00002 0.00002 0.00006 0.00008 2.11641 A10 2.07532 -0.00002 -0.00006 -0.00006 -0.00013 2.07520 A11 2.14735 -0.00001 -0.00008 -0.00002 -0.00010 2.14725 A12 2.06048 0.00003 0.00014 0.00008 0.00022 2.06071 A13 2.09152 0.00000 0.00005 0.00000 0.00005 2.09157 A14 2.08028 0.00001 -0.00001 0.00004 0.00003 2.08031 A15 2.11137 -0.00001 -0.00003 -0.00004 -0.00008 2.11129 A16 2.09152 0.00000 0.00005 0.00000 0.00005 2.09157 A17 2.11137 -0.00001 -0.00003 -0.00004 -0.00008 2.11129 A18 2.08028 0.00001 -0.00001 0.00004 0.00003 2.08031 A19 2.07532 -0.00002 -0.00006 -0.00006 -0.00013 2.07520 A20 2.06048 0.00003 0.00014 0.00008 0.00022 2.06071 A21 2.14735 -0.00001 -0.00008 -0.00002 -0.00010 2.14725 A22 2.11634 0.00002 0.00002 0.00006 0.00008 2.11641 A23 1.88550 0.00001 0.00002 0.00004 0.00006 1.88557 A24 2.28134 -0.00003 -0.00004 -0.00010 -0.00014 2.28120 A25 1.75779 -0.00001 -0.00005 -0.00010 -0.00015 1.75764 A26 1.92860 0.00000 0.00005 -0.00003 0.00003 1.92863 A27 1.98691 0.00000 -0.00003 0.00000 -0.00003 1.98688 A28 1.87626 0.00001 0.00004 0.00005 0.00009 1.87636 A29 1.99085 0.00000 0.00002 0.00002 0.00005 1.99089 A30 1.91602 0.00000 -0.00003 0.00003 0.00001 1.91603 A31 1.74439 -0.00002 -0.00003 0.00003 0.00000 1.74439 A32 1.94007 0.00001 0.00002 0.00002 0.00005 1.94011 A33 1.97223 0.00000 -0.00001 -0.00009 -0.00009 1.97213 A34 1.94007 0.00001 0.00002 0.00002 0.00005 1.94011 A35 1.97223 0.00000 -0.00001 -0.00009 -0.00009 1.97213 A36 1.89280 0.00000 0.00000 0.00009 0.00009 1.89289 A37 1.91456 0.00000 0.00002 -0.00002 0.00000 1.91456 A38 1.92424 0.00002 0.00002 0.00007 0.00009 1.92434 A39 1.87973 -0.00001 -0.00007 -0.00002 -0.00009 1.87964 A40 1.88317 -0.00001 0.00000 -0.00009 -0.00010 1.88307 A41 1.98678 0.00001 0.00026 0.00000 0.00026 1.98704 A42 1.87498 -0.00001 -0.00024 0.00008 -0.00016 1.87482 A43 2.01723 0.00003 0.00013 0.00025 0.00038 2.01761 A44 1.93496 0.00000 0.00014 0.00019 0.00033 1.93529 A45 1.93496 0.00000 0.00014 0.00019 0.00033 1.93529 A46 1.91456 0.00000 0.00002 -0.00002 0.00000 1.91456 A47 1.92424 0.00002 0.00002 0.00007 0.00009 1.92434 A48 1.87973 -0.00001 -0.00007 -0.00002 -0.00009 1.87964 A49 1.88317 -0.00001 0.00000 -0.00009 -0.00010 1.88307 A50 1.98678 0.00001 0.00026 0.00000 0.00026 1.98704 A51 1.87498 -0.00001 -0.00024 0.00008 -0.00016 1.87482 A52 2.03249 0.00003 0.00012 0.00010 0.00021 2.03270 A53 2.13932 -0.00002 -0.00008 -0.00005 -0.00014 2.13918 A54 2.04709 0.00001 -0.00001 0.00008 0.00007 2.04716 A55 2.09677 0.00001 0.00010 -0.00003 0.00007 2.09684 A56 2.13932 -0.00002 -0.00008 -0.00005 -0.00014 2.13918 A57 2.09677 0.00001 0.00010 -0.00003 0.00007 2.09684 A58 2.04709 0.00001 -0.00001 0.00008 0.00007 2.04716 A59 2.03249 0.00003 0.00012 0.00010 0.00021 2.03270 D1 2.64757 -0.00001 0.00000 0.00002 0.00003 2.64759 D2 -0.49246 -0.00001 -0.00005 -0.00004 -0.00009 -0.49255 D3 -1.65601 -0.00001 0.00004 0.00003 0.00007 -1.65594 D4 1.48714 -0.00001 -0.00001 -0.00003 -0.00005 1.48709 D5 0.50945 0.00000 0.00003 0.00005 0.00008 0.50953 D6 -2.63058 -0.00001 -0.00003 -0.00001 -0.00004 -2.63062 D7 0.77403 0.00001 0.00007 0.00008 0.00015 0.77418 D8 -1.27566 0.00000 0.00005 0.00002 0.00008 -1.27558 D9 2.87467 0.00000 0.00004 -0.00005 0.00000 2.87466 D10 -1.24503 0.00001 0.00002 0.00013 0.00015 -1.24488 D11 2.98847 0.00001 0.00001 0.00007 0.00008 2.98855 D12 0.85561 0.00000 -0.00001 0.00000 0.00000 0.85561 D13 2.90940 0.00000 0.00002 0.00003 0.00005 2.90944 D14 0.85971 0.00000 0.00000 -0.00002 -0.00003 0.85969 D15 -1.27315 -0.00001 -0.00002 -0.00009 -0.00011 -1.27326 D16 -0.82303 0.00000 -0.00009 -0.00008 -0.00018 -0.82321 D17 1.24841 0.00000 -0.00007 -0.00017 -0.00024 1.24817 D18 -2.99400 0.00000 -0.00039 -0.00005 -0.00043 -2.99444 D19 1.07985 -0.00001 -0.00011 -0.00018 -0.00029 1.07957 D20 -3.13189 -0.00001 -0.00009 -0.00026 -0.00036 -3.13224 D21 -1.09112 -0.00002 -0.00040 -0.00015 -0.00055 -1.09166 D22 -3.02869 0.00000 -0.00007 -0.00009 -0.00017 -3.02885 D23 -0.95724 0.00000 -0.00005 -0.00018 -0.00023 -0.95747 D24 1.08353 -0.00001 -0.00036 -0.00006 -0.00042 1.08310 D25 -3.13520 -0.00001 -0.00016 -0.00001 -0.00017 -3.13537 D26 -0.00217 -0.00001 -0.00001 -0.00005 -0.00006 -0.00223 D27 0.00465 0.00000 -0.00009 0.00005 -0.00004 0.00461 D28 3.13768 0.00000 0.00005 0.00002 0.00007 3.13775 D29 3.14021 0.00001 0.00005 0.00005 0.00010 3.14031 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 -3.14021 -0.00001 -0.00005 -0.00005 -0.00010 -3.14031 D33 -0.00459 0.00000 0.00009 -0.00005 0.00004 -0.00455 D34 3.13072 0.00000 0.00011 -0.00001 0.00010 3.13082 D35 -3.13804 0.00000 -0.00004 -0.00002 -0.00006 -3.13811 D36 -0.00274 0.00000 -0.00002 0.00002 0.00000 -0.00274 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.13519 0.00000 0.00002 0.00004 0.00006 3.13526 D39 -3.13519 0.00000 -0.00002 -0.00004 -0.00006 -3.13526 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.13941 0.00000 -0.00008 -0.00005 -0.00013 -3.13954 D42 -0.00418 0.00000 -0.00006 -0.00001 -0.00007 -0.00425 D43 0.00459 0.00000 -0.00009 0.00005 -0.00004 0.00455 D44 3.13804 0.00000 0.00004 0.00002 0.00006 3.13811 D45 -3.13072 0.00000 -0.00011 0.00001 -0.00010 -3.13082 D46 0.00274 0.00000 0.00002 -0.00002 0.00000 0.00274 D47 0.00418 0.00000 0.00006 0.00001 0.00007 0.00425 D48 3.13941 0.00000 0.00008 0.00005 0.00013 3.13954 D49 -0.00465 0.00000 0.00009 -0.00005 0.00004 -0.00461 D50 3.13520 0.00001 0.00016 0.00001 0.00017 3.13537 D51 -3.13768 0.00000 -0.00005 -0.00002 -0.00007 -3.13775 D52 0.00217 0.00001 0.00001 0.00005 0.00006 0.00223 D53 0.49246 0.00001 0.00005 0.00004 0.00009 0.49255 D54 -1.48714 0.00001 0.00001 0.00003 0.00005 -1.48709 D55 2.63058 0.00001 0.00003 0.00001 0.00004 2.63062 D56 -2.64757 0.00001 0.00000 -0.00002 -0.00003 -2.64759 D57 1.65601 0.00001 -0.00004 -0.00003 -0.00007 1.65594 D58 -0.50945 0.00000 -0.00003 -0.00005 -0.00008 -0.50953 D59 -0.77403 -0.00001 -0.00007 -0.00008 -0.00015 -0.77418 D60 1.27566 0.00000 -0.00005 -0.00002 -0.00008 1.27558 D61 -2.87467 0.00000 -0.00004 0.00005 0.00000 -2.87466 D62 1.24503 -0.00001 -0.00002 -0.00013 -0.00015 1.24488 D63 -2.98847 -0.00001 -0.00001 -0.00007 -0.00008 -2.98855 D64 -0.85561 0.00000 0.00001 0.00000 0.00000 -0.85561 D65 -2.90940 0.00000 -0.00002 -0.00003 -0.00005 -2.90944 D66 -0.85971 0.00000 0.00000 0.00002 0.00003 -0.85969 D67 1.27315 0.00001 0.00002 0.00009 0.00011 1.27326 D68 0.82303 0.00000 0.00009 0.00008 0.00018 0.82321 D69 -1.24841 0.00000 0.00007 0.00017 0.00024 -1.24817 D70 2.99400 0.00000 0.00039 0.00005 0.00043 2.99444 D71 -1.07985 0.00001 0.00011 0.00018 0.00029 -1.07957 D72 3.13189 0.00001 0.00009 0.00026 0.00036 3.13224 D73 1.09112 0.00002 0.00040 0.00015 0.00055 1.09166 D74 3.02869 0.00000 0.00007 0.00009 0.00017 3.02885 D75 0.95724 0.00000 0.00005 0.00018 0.00023 0.95747 D76 -1.08353 0.00001 0.00036 0.00006 0.00042 -1.08310 D77 0.88156 -0.00001 -0.00019 -0.00011 -0.00030 0.88126 D78 3.10216 0.00000 0.00024 0.00053 0.00078 3.10293 D79 2.97820 0.00000 -0.00015 -0.00009 -0.00025 2.97796 D80 -1.08438 0.00002 0.00028 0.00055 0.00083 -1.08356 D81 -1.22581 -0.00001 -0.00029 -0.00006 -0.00035 -1.22616 D82 0.99479 0.00001 0.00014 0.00058 0.00072 0.99551 D83 -0.88156 0.00001 0.00019 0.00011 0.00030 -0.88126 D84 -2.97820 0.00000 0.00015 0.00009 0.00025 -2.97796 D85 1.22581 0.00001 0.00029 0.00006 0.00035 1.22616 D86 -3.10216 0.00000 -0.00024 -0.00053 -0.00078 -3.10293 D87 1.08438 -0.00002 -0.00028 -0.00055 -0.00083 1.08356 D88 -0.99479 -0.00001 -0.00014 -0.00058 -0.00072 -0.99551 D89 -0.00425 0.00000 -0.00006 -0.00001 -0.00007 -0.00432 D90 3.13868 0.00000 -0.00003 0.00000 -0.00002 3.13866 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -3.14022 0.00000 0.00004 0.00001 0.00005 -3.14017 D93 3.14022 0.00000 -0.00004 -0.00001 -0.00005 3.14017 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 0.00425 0.00000 0.00006 0.00001 0.00007 0.00432 D96 -3.13868 0.00000 0.00003 0.00000 0.00002 -3.13866 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001058 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-2.381550D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5493 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3692 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.4311 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4243 -DE/DX = 0.0 ! ! R8 R(3,28) 1.0865 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4348 -DE/DX = 0.0001 ! ! R10 R(4,25) 1.3624 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.4243 -DE/DX = 0.0 ! ! R12 R(5,22) 1.3624 -DE/DX = -0.0001 ! ! R13 R(6,7) 1.3692 -DE/DX = 0.0001 ! ! R14 R(6,21) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5195 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5487 -DE/DX = 0.0 ! ! R17 R(8,12) 1.5493 -DE/DX = 0.0 ! ! R18 R(8,20) 1.0947 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0959 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0962 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4638 -DE/DX = -0.0001 ! ! R22 R(12,18) 1.0966 -DE/DX = 0.0 ! ! R23 R(12,19) 1.1078 -DE/DX = 0.0 ! ! R24 R(13,14) 1.4638 -DE/DX = -0.0001 ! ! R25 R(13,17) 1.0158 -DE/DX = 0.0 ! ! R26 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R27 R(14,16) 1.1078 -DE/DX = 0.0 ! ! R28 R(22,23) 1.3189 -DE/DX = -0.0001 ! ! R29 R(23,24) 1.4169 -DE/DX = 0.0002 ! ! R30 R(23,27) 1.0894 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3189 -DE/DX = -0.0001 ! ! R32 R(24,26) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,9) 100.7141 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.5009 -DE/DX = 0.0 ! ! A3 A(2,1,29) 113.8416 -DE/DX = 0.0 ! ! A4 A(9,1,14) 107.5021 -DE/DX = 0.0 ! ! A5 A(9,1,29) 114.067 -DE/DX = 0.0 ! ! A6 A(14,1,29) 109.78 -DE/DX = 0.0 ! ! A7 A(1,2,3) 130.7113 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.0314 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.2572 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9073 -DE/DX = 0.0 ! ! A11 A(2,3,28) 123.034 -DE/DX = 0.0 ! ! A12 A(4,3,28) 118.057 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.835 -DE/DX = 0.0 ! ! A14 A(3,4,25) 119.1915 -DE/DX = 0.0 ! ! A15 A(5,4,25) 120.9725 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.835 -DE/DX = 0.0 ! ! A17 A(4,5,22) 120.9725 -DE/DX = 0.0 ! ! A18 A(6,5,22) 119.1915 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9073 -DE/DX = 0.0 ! ! A20 A(5,6,21) 118.057 -DE/DX = 0.0 ! ! A21 A(7,6,21) 123.034 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.2572 -DE/DX = 0.0 ! ! A23 A(2,7,8) 108.0314 -DE/DX = 0.0 ! ! A24 A(6,7,8) 130.7113 -DE/DX = 0.0 ! ! A25 A(7,8,9) 100.7141 -DE/DX = 0.0 ! ! A26 A(7,8,12) 110.5009 -DE/DX = 0.0 ! ! A27 A(7,8,20) 113.8416 -DE/DX = 0.0 ! ! A28 A(9,8,12) 107.5021 -DE/DX = 0.0 ! ! A29 A(9,8,20) 114.067 -DE/DX = 0.0 ! ! A30 A(12,8,20) 109.78 -DE/DX = 0.0 ! ! A31 A(1,9,8) 99.9461 -DE/DX = 0.0 ! ! A32 A(1,9,10) 111.1576 -DE/DX = 0.0 ! ! A33 A(1,9,11) 113.0003 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.1576 -DE/DX = 0.0 ! ! A35 A(8,9,11) 113.0003 -DE/DX = 0.0 ! ! A36 A(10,9,11) 108.4496 -DE/DX = 0.0 ! ! A37 A(8,12,13) 109.6962 -DE/DX = 0.0 ! ! A38 A(8,12,18) 110.2511 -DE/DX = 0.0 ! ! A39 A(8,12,19) 107.7007 -DE/DX = 0.0 ! ! A40 A(13,12,18) 107.8976 -DE/DX = 0.0 ! ! A41 A(13,12,19) 113.8344 -DE/DX = 0.0 ! ! A42 A(18,12,19) 107.4285 -DE/DX = 0.0 ! ! A43 A(12,13,14) 115.5787 -DE/DX = 0.0 ! ! A44 A(12,13,17) 110.865 -DE/DX = 0.0 ! ! A45 A(14,13,17) 110.865 -DE/DX = 0.0 ! ! A46 A(1,14,13) 109.6962 -DE/DX = 0.0 ! ! A47 A(1,14,15) 110.2511 -DE/DX = 0.0 ! ! A48 A(1,14,16) 107.7007 -DE/DX = 0.0 ! ! A49 A(13,14,15) 107.8976 -DE/DX = 0.0 ! ! A50 A(13,14,16) 113.8344 -DE/DX = 0.0 ! ! A51 A(15,14,16) 107.4285 -DE/DX = 0.0 ! ! A52 A(5,22,23) 116.453 -DE/DX = 0.0 ! ! A53 A(22,23,24) 122.574 -DE/DX = 0.0 ! ! A54 A(22,23,27) 117.2896 -DE/DX = 0.0 ! ! A55 A(24,23,27) 120.1363 -DE/DX = 0.0 ! ! A56 A(23,24,25) 122.574 -DE/DX = 0.0 ! ! A57 A(23,24,26) 120.1363 -DE/DX = 0.0 ! ! A58 A(25,24,26) 117.2896 -DE/DX = 0.0 ! ! A59 A(4,25,24) 116.453 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 151.6946 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -28.216 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -94.8824 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 85.207 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 29.1894 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) -150.7211 -DE/DX = 0.0 ! ! D7 D(2,1,9,8) 44.3488 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) -73.0897 -DE/DX = 0.0 ! ! D9 D(2,1,9,11) 164.7063 -DE/DX = 0.0 ! ! D10 D(14,1,9,8) -71.3349 -DE/DX = 0.0 ! ! D11 D(14,1,9,10) 171.2267 -DE/DX = 0.0 ! ! D12 D(14,1,9,11) 49.0227 -DE/DX = 0.0 ! ! D13 D(29,1,9,8) 166.6962 -DE/DX = 0.0 ! ! D14 D(29,1,9,10) 49.2578 -DE/DX = 0.0 ! ! D15 D(29,1,9,11) -72.9462 -DE/DX = 0.0 ! ! D16 D(2,1,14,13) -47.1562 -DE/DX = 0.0 ! ! D17 D(2,1,14,15) 71.5288 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) -171.5437 -DE/DX = 0.0 ! ! D19 D(9,1,14,13) 61.8711 -DE/DX = 0.0 ! ! D20 D(9,1,14,15) -179.4439 -DE/DX = 0.0 ! ! D21 D(9,1,14,16) -62.5164 -DE/DX = 0.0 ! ! D22 D(29,1,14,13) -173.5309 -DE/DX = 0.0 ! ! D23 D(29,1,14,15) -54.8459 -DE/DX = 0.0 ! ! D24 D(29,1,14,16) 62.0817 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.6338 -DE/DX = 0.0 ! ! D26 D(1,2,3,28) -0.1244 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 0.2667 -DE/DX = 0.0 ! ! D28 D(7,2,3,28) 179.7761 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) 179.9207 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.9207 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.2628 -DE/DX = 0.0 ! ! D34 D(2,3,4,25) 179.3771 -DE/DX = 0.0 ! ! D35 D(28,3,4,5) -179.7967 -DE/DX = 0.0 ! ! D36 D(28,3,4,25) -0.1569 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,22) 179.6333 -DE/DX = 0.0 ! ! D39 D(25,4,5,6) -179.6333 -DE/DX = 0.0 ! ! D40 D(25,4,5,22) 0.0 -DE/DX = 0.0 ! ! D41 D(3,4,25,24) -179.8749 -DE/DX = 0.0 ! ! D42 D(5,4,25,24) -0.2393 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 0.2628 -DE/DX = 0.0 ! ! D44 D(4,5,6,21) 179.7967 -DE/DX = 0.0 ! ! D45 D(22,5,6,7) -179.3771 -DE/DX = 0.0 ! ! D46 D(22,5,6,21) 0.1569 -DE/DX = 0.0 ! ! D47 D(4,5,22,23) 0.2393 -DE/DX = 0.0 ! ! D48 D(6,5,22,23) 179.8749 -DE/DX = 0.0 ! ! D49 D(5,6,7,2) -0.2667 -DE/DX = 0.0 ! ! D50 D(5,6,7,8) 179.6338 -DE/DX = 0.0 ! ! D51 D(21,6,7,2) -179.7761 -DE/DX = 0.0 ! ! D52 D(21,6,7,8) 0.1244 -DE/DX = 0.0 ! ! D53 D(2,7,8,9) 28.216 -DE/DX = 0.0 ! ! D54 D(2,7,8,12) -85.207 -DE/DX = 0.0 ! ! D55 D(2,7,8,20) 150.7211 -DE/DX = 0.0 ! ! D56 D(6,7,8,9) -151.6946 -DE/DX = 0.0 ! ! D57 D(6,7,8,12) 94.8824 -DE/DX = 0.0 ! ! D58 D(6,7,8,20) -29.1894 -DE/DX = 0.0 ! ! D59 D(7,8,9,1) -44.3488 -DE/DX = 0.0 ! ! D60 D(7,8,9,10) 73.0897 -DE/DX = 0.0 ! ! D61 D(7,8,9,11) -164.7063 -DE/DX = 0.0 ! ! D62 D(12,8,9,1) 71.3349 -DE/DX = 0.0 ! ! D63 D(12,8,9,10) -171.2267 -DE/DX = 0.0 ! ! D64 D(12,8,9,11) -49.0227 -DE/DX = 0.0 ! ! D65 D(20,8,9,1) -166.6962 -DE/DX = 0.0 ! ! D66 D(20,8,9,10) -49.2578 -DE/DX = 0.0 ! ! D67 D(20,8,9,11) 72.9462 -DE/DX = 0.0 ! ! D68 D(7,8,12,13) 47.1562 -DE/DX = 0.0 ! ! D69 D(7,8,12,18) -71.5288 -DE/DX = 0.0 ! ! D70 D(7,8,12,19) 171.5437 -DE/DX = 0.0 ! ! D71 D(9,8,12,13) -61.8711 -DE/DX = 0.0 ! ! D72 D(9,8,12,18) 179.4439 -DE/DX = 0.0 ! ! D73 D(9,8,12,19) 62.5164 -DE/DX = 0.0 ! ! D74 D(20,8,12,13) 173.5309 -DE/DX = 0.0 ! ! D75 D(20,8,12,18) 54.8459 -DE/DX = 0.0 ! ! D76 D(20,8,12,19) -62.0817 -DE/DX = 0.0 ! ! D77 D(8,12,13,14) 50.5096 -DE/DX = 0.0 ! ! D78 D(8,12,13,17) 177.7404 -DE/DX = 0.0 ! ! D79 D(18,12,13,14) 170.6385 -DE/DX = 0.0 ! ! D80 D(18,12,13,17) -62.1307 -DE/DX = 0.0 ! ! D81 D(19,12,13,14) -70.2337 -DE/DX = 0.0 ! ! D82 D(19,12,13,17) 56.9971 -DE/DX = 0.0 ! ! D83 D(12,13,14,1) -50.5096 -DE/DX = 0.0 ! ! D84 D(12,13,14,15) -170.6385 -DE/DX = 0.0 ! ! D85 D(12,13,14,16) 70.2337 -DE/DX = 0.0 ! ! D86 D(17,13,14,1) -177.7404 -DE/DX = 0.0 ! ! D87 D(17,13,14,15) 62.1307 -DE/DX = 0.0 ! ! D88 D(17,13,14,16) -56.9971 -DE/DX = 0.0 ! ! D89 D(5,22,23,24) -0.2435 -DE/DX = 0.0 ! ! D90 D(5,22,23,27) 179.8331 -DE/DX = 0.0 ! ! D91 D(22,23,24,25) 0.0 -DE/DX = 0.0 ! ! D92 D(22,23,24,26) -179.9214 -DE/DX = 0.0 ! ! D93 D(27,23,24,25) 179.9214 -DE/DX = 0.0 ! ! D94 D(27,23,24,26) 0.0 -DE/DX = 0.0 ! ! D95 D(23,24,25,4) 0.2435 -DE/DX = 0.0 ! ! D96 D(26,24,25,4) -179.8331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015500 0.006991 -0.058406 2 6 0 0.032979 0.020634 1.460262 3 6 0 1.098775 0.019718 2.319804 4 6 0 0.852008 0.026775 3.722510 5 6 0 -0.497471 0.040378 4.209848 6 6 0 -1.583544 0.046756 3.288473 7 6 0 -1.312964 0.034201 1.946324 8 6 0 -2.246167 0.029476 0.747157 9 6 0 -1.369694 -0.705542 -0.296847 10 1 0 -1.298853 -1.775520 -0.070816 11 1 0 -1.739000 -0.591371 -1.322670 12 6 0 -2.473939 1.472443 0.231192 13 7 0 -1.189418 2.165943 0.122202 14 6 0 -0.144227 1.448960 -0.610140 15 1 0 0.797684 1.993500 -0.472618 16 1 0 -0.329994 1.377295 -1.699882 17 1 0 -1.314463 3.102693 -0.250203 18 1 0 -3.100793 2.032796 0.935244 19 1 0 -3.028556 1.404496 -0.725347 20 1 0 -3.210445 -0.451959 0.938783 21 1 0 -2.593501 0.053659 3.689041 22 7 0 -0.760178 0.039871 5.546652 23 6 0 0.285174 0.031263 6.350854 24 6 0 1.617753 0.017831 5.869618 25 7 0 1.908101 0.012975 4.583052 26 1 0 2.452149 0.009763 6.570000 27 1 0 0.090754 0.033565 7.422774 28 1 0 2.131572 0.006030 1.982669 29 1 0 0.839969 -0.492787 -0.523949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519503 0.000000 3 C 2.626339 1.369210 0.000000 4 C 3.879212 2.405953 1.424264 0.000000 5 C 4.295510 2.800356 2.474004 1.434843 0.000000 6 C 3.696207 2.440529 2.851997 2.474004 1.424264 7 C 2.388116 1.431084 2.440529 2.800356 2.405953 8 C 2.371774 2.388116 3.696207 4.295510 3.879212 9 C 1.548677 2.362680 3.669633 4.650535 4.650535 10 H 2.196474 2.710008 3.832305 4.718452 4.718452 11 H 2.219652 3.355469 4.657684 5.705196 5.705196 12 C 2.876689 3.146903 4.386000 5.034002 4.667649 13 N 2.464097 2.808382 3.830348 4.658934 4.658934 14 C 1.549275 2.521524 3.488891 4.667649 5.034002 15 H 2.186105 2.865833 3.432797 4.633579 5.236182 16 H 2.161268 3.458148 4.476860 5.711687 6.061379 17 H 3.362657 3.773643 4.683310 5.471500 5.471500 18 H 3.822338 3.760980 4.858587 5.236182 4.633579 19 H 3.387674 4.008111 5.312760 6.061379 5.711687 20 H 3.378269 3.318898 4.549624 4.947913 4.278142 21 H 4.548806 3.444843 3.938130 3.445776 2.159806 22 N 5.654406 4.162697 3.724065 2.434504 1.362372 23 C 6.416355 4.897102 4.112353 2.688776 2.279588 24 C 6.148911 4.685503 3.587551 2.279588 2.688776 25 N 5.024283 3.642521 2.403611 1.362372 2.434504 26 H 7.072840 5.653488 4.460480 3.266335 3.777765 27 H 7.481982 5.962806 5.201596 3.777765 3.266335 28 H 2.962416 2.162687 1.086516 2.159806 3.445776 29 H 1.094684 2.202709 2.901133 4.278142 4.947913 6 7 8 9 10 6 C 0.000000 7 C 1.369210 0.000000 8 C 2.626339 1.519503 0.000000 9 C 3.669633 2.362680 1.548677 0.000000 10 H 3.832305 2.710008 2.196474 1.095884 0.000000 11 H 4.657684 3.355469 2.219652 1.096236 1.778504 12 C 3.488891 2.521524 1.549275 2.498360 3.467175 13 N 3.830348 2.808382 2.464097 2.907495 3.947703 14 C 4.386000 3.146903 2.876689 2.498360 3.467175 15 H 4.858587 3.760980 3.822338 3.466014 4.331561 16 H 5.312760 4.008111 3.387674 2.718031 3.678693 17 H 4.683310 3.773643 3.362657 3.808921 4.881535 18 H 3.432797 2.865833 2.186105 3.466014 4.331561 19 H 4.476860 3.458148 2.161268 2.718031 3.678693 20 H 2.901133 2.202709 1.094684 2.231468 2.534816 21 H 1.086516 2.162687 2.962416 4.238089 4.377046 22 N 2.403611 3.642521 5.024283 5.922300 5.928048 23 C 3.587551 4.685503 6.148911 6.890095 6.856490 24 C 4.112353 4.897102 6.416355 6.890095 6.856490 25 N 3.724065 4.162697 5.654406 5.922300 5.928048 26 H 5.201596 5.962806 7.481982 7.891244 7.833114 27 H 4.460480 5.653488 7.072840 7.891244 7.833114 28 H 3.938130 3.444843 4.548806 4.238089 4.377046 29 H 4.549624 3.318898 3.378269 2.231468 2.534816 11 12 13 14 15 11 H 0.000000 12 C 2.685881 0.000000 13 N 3.161088 1.463836 0.000000 14 C 2.685881 2.477086 1.463836 0.000000 15 H 3.720069 3.386793 2.081375 1.096645 0.000000 16 H 2.450150 2.886971 2.163462 1.107783 1.776948 17 H 3.869952 2.057630 1.015787 2.057630 2.396026 18 H 3.720069 1.096645 2.081375 3.386793 4.145087 19 H 2.450150 1.107783 2.163462 2.886971 3.879549 20 H 2.701621 2.178635 3.406577 3.926112 4.902797 21 H 5.124791 3.739514 4.376704 5.140892 5.708111 22 N 6.967363 5.765705 5.842010 6.345945 6.517301 23 C 7.960397 6.865855 6.747398 7.116860 7.118484 24 C 7.960397 7.116860 6.747398 6.865855 6.693261 25 N 6.967363 6.345945 5.842010 5.765705 5.542140 26 H 8.956636 8.160041 7.712602 7.769612 7.501396 27 H 8.956636 7.769612 7.712602 8.160041 8.165679 28 H 5.124791 5.140892 4.376704 3.739514 3.428955 29 H 2.701621 3.926112 3.406577 2.178635 2.487176 16 17 18 19 20 16 H 0.000000 17 H 2.459217 0.000000 18 H 3.879549 2.396026 0.000000 19 H 2.869267 2.459217 1.776948 0.000000 20 H 4.313435 4.200475 2.487176 2.499767 0.000000 21 H 5.992994 5.142975 3.428955 4.636902 2.863598 22 N 7.381465 6.579639 5.542140 6.807768 5.241962 23 C 8.185633 7.454293 6.693261 7.933423 6.460911 24 C 7.933423 7.454293 7.118484 8.185633 6.917033 25 N 6.807768 6.579639 6.517301 7.381465 6.300507 26 H 8.831841 8.382646 8.165679 9.230682 7.999298 27 H 9.230682 8.382646 7.501396 8.831841 7.292173 28 H 4.636902 5.142975 5.708111 5.992994 5.462289 29 H 2.499767 4.200475 4.902797 4.313435 4.306635 21 22 23 24 25 21 H 0.000000 22 N 2.609977 0.000000 23 C 3.920780 1.318930 0.000000 24 C 4.742453 2.399865 1.416876 0.000000 25 N 4.589699 2.837069 2.399865 1.318930 0.000000 26 H 5.810373 3.371527 2.178134 1.089411 2.060087 27 H 4.598520 2.060087 1.089411 2.178134 3.371527 28 H 5.023971 4.589699 4.742453 3.920780 2.609977 29 H 5.462289 6.300507 6.917033 6.460911 5.241962 26 27 28 29 26 H 0.000000 27 H 2.510772 0.000000 28 H 4.598520 5.810373 0.000000 29 H 7.292173 7.999298 2.863598 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 -0.597704 -2.073097 1.185887 2 6 0 -0.394433 -0.642591 0.715542 3 6 0 -0.231371 0.516459 1.425998 4 6 0 -0.064998 1.740700 0.717422 5 6 0 -0.064998 1.740700 -0.717422 6 6 0 -0.231371 0.516459 -1.425998 7 6 0 -0.394433 -0.642591 -0.715542 8 6 0 -0.597704 -2.073097 -1.185887 9 6 0 -1.406900 -2.653851 0.000000 10 1 0 -2.435416 -2.275543 0.000000 11 1 0 -1.440281 -3.749579 0.000000 12 6 0 0.756128 -2.824508 -1.238543 13 7 0 1.499861 -2.588525 0.000000 14 6 0 0.756128 -2.824508 1.238543 15 1 0 1.363965 -2.453553 2.072543 16 1 0 0.540730 -3.893309 1.434633 17 1 0 2.375376 -3.103595 0.000000 18 1 0 1.363965 -2.453553 -2.072543 19 1 0 0.540730 -3.893309 -1.434633 20 1 0 -1.103678 -2.153121 -2.153317 21 1 0 -0.230203 0.550319 -2.511986 22 7 0 0.084891 2.899162 -1.418535 23 6 0 0.232400 4.000787 -0.708438 24 6 0 0.232400 4.000787 0.708438 25 7 0 0.084891 2.899162 1.418535 26 1 0 0.356158 4.934783 1.255386 27 1 0 0.356158 4.934783 -1.255386 28 1 0 -0.230203 0.550319 2.511986 29 1 0 -1.103678 -2.153121 2.153317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4214473 0.3568144 0.3235987 ********************************************************************** 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 -- -14.33807 -14.33806 -14.32003 -10.22485 -10.22448 Alpha occ. eigenvalues -- -10.22438 -10.22407 -10.21416 -10.21415 -10.19905 Alpha occ. eigenvalues -- -10.19904 -10.19551 -10.19508 -10.18884 -10.18833 Alpha occ. eigenvalues -- -10.18832 -0.96986 -0.91977 -0.90009 -0.85978 Alpha occ. eigenvalues -- -0.80683 -0.77355 -0.73563 -0.73464 -0.65795 Alpha occ. eigenvalues -- -0.65083 -0.64031 -0.60890 -0.60589 -0.55377 Alpha occ. eigenvalues -- -0.52871 -0.51043 -0.50460 -0.49711 -0.45564 Alpha occ. eigenvalues -- -0.44977 -0.44681 -0.43581 -0.43136 -0.42372 Alpha occ. eigenvalues -- -0.41676 -0.40446 -0.39631 -0.39317 -0.36882 Alpha occ. eigenvalues -- -0.34476 -0.34231 -0.33079 -0.32975 -0.31661 Alpha occ. eigenvalues -- -0.31132 -0.29809 -0.23907 -0.23737 -0.23436 Alpha occ. eigenvalues -- -0.21980 Alpha virt. eigenvalues -- -0.05903 -0.01451 0.01695 0.07710 0.08255 Alpha virt. eigenvalues -- 0.12109 0.12251 0.12706 0.12929 0.13751 Alpha virt. eigenvalues -- 0.15120 0.15206 0.16351 0.16481 0.17045 Alpha virt. eigenvalues -- 0.17839 0.18848 0.18889 0.19988 0.21129 Alpha virt. eigenvalues -- 0.21728 0.22552 0.23199 0.24432 0.25883 Alpha virt. eigenvalues -- 0.27379 0.28286 0.30067 0.31251 0.34017 Alpha virt. eigenvalues -- 0.35745 0.37063 0.38928 0.40240 0.47629 Alpha virt. eigenvalues -- 0.49533 0.50690 0.51343 0.52488 0.53379 Alpha virt. eigenvalues -- 0.53549 0.53973 0.54078 0.55370 0.55516 Alpha virt. eigenvalues -- 0.57179 0.58250 0.58975 0.60653 0.61337 Alpha virt. eigenvalues -- 0.62010 0.62387 0.62776 0.64328 0.64520 Alpha virt. eigenvalues -- 0.65555 0.65992 0.66448 0.68745 0.69230 Alpha virt. eigenvalues -- 0.70491 0.72963 0.75263 0.76325 0.76770 Alpha virt. eigenvalues -- 0.79746 0.80226 0.81331 0.81343 0.82279 Alpha virt. eigenvalues -- 0.83465 0.84490 0.85082 0.85296 0.85684 Alpha virt. eigenvalues -- 0.86798 0.87150 0.87592 0.89372 0.89534 Alpha virt. eigenvalues -- 0.90600 0.92616 0.92895 0.93741 0.94100 Alpha virt. eigenvalues -- 0.94456 0.94880 0.97084 0.98225 1.03452 Alpha virt. eigenvalues -- 1.03966 1.06494 1.08024 1.08531 1.11459 Alpha virt. eigenvalues -- 1.13839 1.17422 1.19331 1.21146 1.24020 Alpha virt. eigenvalues -- 1.24430 1.25504 1.26152 1.31867 1.35578 Alpha virt. eigenvalues -- 1.37267 1.39769 1.41129 1.43494 1.44578 Alpha virt. eigenvalues -- 1.47833 1.48637 1.49581 1.50304 1.51405 Alpha virt. eigenvalues -- 1.53674 1.53939 1.58144 1.61883 1.62769 Alpha virt. eigenvalues -- 1.65594 1.67114 1.69241 1.74425 1.75976 Alpha virt. eigenvalues -- 1.76277 1.81026 1.81685 1.81778 1.83282 Alpha virt. eigenvalues -- 1.83551 1.84353 1.85136 1.87237 1.87423 Alpha virt. eigenvalues -- 1.88496 1.90190 1.95236 1.98198 1.98842 Alpha virt. eigenvalues -- 1.99336 2.01408 2.05478 2.07516 2.08148 Alpha virt. eigenvalues -- 2.09213 2.09482 2.12913 2.13826 2.14402 Alpha virt. eigenvalues -- 2.15771 2.17543 2.18942 2.21030 2.22945 Alpha virt. eigenvalues -- 2.25558 2.28729 2.30238 2.30790 2.33420 Alpha virt. eigenvalues -- 2.34427 2.35271 2.35895 2.38727 2.40827 Alpha virt. eigenvalues -- 2.41378 2.42865 2.44434 2.46197 2.49810 Alpha virt. eigenvalues -- 2.49820 2.53703 2.56129 2.60270 2.63642 Alpha virt. eigenvalues -- 2.65687 2.66679 2.69086 2.72224 2.72677 Alpha virt. eigenvalues -- 2.74687 2.75445 2.75911 2.79648 2.81326 Alpha virt. eigenvalues -- 2.82105 2.82152 2.92913 2.95782 2.97018 Alpha virt. eigenvalues -- 3.09574 3.12193 3.43030 3.46072 3.94423 Alpha virt. eigenvalues -- 3.97003 4.08484 4.12619 4.14126 4.23682 Alpha virt. eigenvalues -- 4.27528 4.29029 4.33888 4.44186 4.46252 Alpha virt. eigenvalues -- 4.50780 4.56485 4.63987 4.68843 4.84683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178634 0.327003 -0.071625 0.005908 -0.000228 0.014039 2 C 0.327003 4.761139 0.493318 0.005889 -0.034971 -0.033693 3 C -0.071625 0.493318 5.267942 0.399662 -0.040750 -0.062053 4 C 0.005908 0.005889 0.399662 4.799285 0.386093 -0.040750 5 C -0.000228 -0.034971 -0.040750 0.386093 4.799285 0.399662 6 C 0.014039 -0.033693 -0.062053 -0.040750 0.399662 5.267942 7 C -0.062632 0.520006 -0.033693 -0.034971 0.005889 0.493318 8 C -0.052085 -0.062632 0.014039 -0.000228 0.005908 -0.071625 9 C 0.352909 -0.059932 0.004214 -0.000211 -0.000211 0.004214 10 H -0.033190 0.000387 0.000030 -0.000018 -0.000018 0.000030 11 H -0.034387 0.005659 -0.000097 0.000002 0.000002 -0.000097 12 C -0.011115 -0.012988 -0.000371 0.000055 -0.000141 0.000099 13 N -0.049487 0.002940 -0.000800 -0.000010 -0.000010 -0.000800 14 C 0.352764 -0.037687 0.000099 -0.000141 0.000055 -0.000371 15 H -0.022566 -0.005695 0.002062 -0.000026 0.000000 0.000000 16 H -0.048096 0.005873 -0.000119 0.000003 -0.000001 0.000014 17 H 0.005631 0.000029 -0.000012 -0.000001 -0.000001 -0.000012 18 H 0.000050 -0.000346 0.000000 0.000000 -0.000026 0.002062 19 H -0.002235 0.001022 0.000014 -0.000001 0.000003 -0.000119 20 H 0.004652 0.004742 -0.000162 0.000001 0.000045 -0.003430 21 H -0.000155 0.004736 -0.000048 0.006089 -0.033986 0.339349 22 N 0.000001 0.000077 0.007634 -0.064714 0.381723 -0.068595 23 C 0.000000 0.000034 0.000933 -0.027170 -0.067671 0.005071 24 C 0.000002 -0.000186 0.005071 -0.067671 -0.027170 0.000933 25 N -0.000098 0.003696 -0.068595 0.381723 -0.064714 0.007634 26 H 0.000000 -0.000001 -0.000218 0.005159 0.000688 0.000028 27 H 0.000000 0.000000 0.000028 0.000688 0.005159 -0.000218 28 H -0.006392 -0.041828 0.339349 -0.033986 0.006089 -0.000048 29 H 0.366046 -0.032667 -0.003430 0.000045 0.000001 -0.000162 7 8 9 10 11 12 1 C -0.062632 -0.052085 0.352909 -0.033190 -0.034387 -0.011115 2 C 0.520006 -0.062632 -0.059932 0.000387 0.005659 -0.012988 3 C -0.033693 0.014039 0.004214 0.000030 -0.000097 -0.000371 4 C -0.034971 -0.000228 -0.000211 -0.000018 0.000002 0.000055 5 C 0.005889 0.005908 -0.000211 -0.000018 0.000002 -0.000141 6 C 0.493318 -0.071625 0.004214 0.000030 -0.000097 0.000099 7 C 4.761139 0.327003 -0.059932 0.000387 0.005659 -0.037687 8 C 0.327003 5.178634 0.352909 -0.033190 -0.034387 0.352764 9 C -0.059932 0.352909 5.143221 0.367369 0.356939 -0.045721 10 H 0.000387 -0.033190 0.367369 0.582232 -0.032982 0.004917 11 H 0.005659 -0.034387 0.356939 -0.032982 0.595671 -0.003525 12 C -0.037687 0.352764 -0.045721 0.004917 -0.003525 4.927025 13 N 0.002940 -0.049487 -0.011820 -0.000039 -0.001051 0.327708 14 C -0.012988 -0.011115 -0.045721 0.004917 -0.003525 -0.048622 15 H -0.000346 0.000050 0.005542 -0.000163 -0.000028 0.005091 16 H 0.001022 -0.002235 -0.011763 -0.000017 0.006277 -0.001403 17 H 0.000029 0.005631 0.000104 0.000023 -0.000179 -0.035953 18 H -0.005695 -0.022566 0.005542 -0.000163 -0.000028 0.370568 19 H 0.005873 -0.048096 -0.011763 -0.000017 0.006277 0.353982 20 H -0.032667 0.366046 -0.033968 -0.004656 0.000134 -0.037605 21 H -0.041828 -0.006392 0.000068 0.000001 -0.000002 0.000169 22 N 0.003696 -0.000098 0.000001 0.000000 0.000000 0.000001 23 C -0.000186 0.000002 0.000000 0.000000 0.000000 0.000000 24 C 0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 0.000077 0.000001 0.000001 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.004736 -0.000155 0.000068 0.000001 -0.000002 -0.000010 29 H 0.004742 0.004652 -0.033968 -0.004656 0.000134 0.000152 13 14 15 16 17 18 1 C -0.049487 0.352764 -0.022566 -0.048096 0.005631 0.000050 2 C 0.002940 -0.037687 -0.005695 0.005873 0.000029 -0.000346 3 C -0.000800 0.000099 0.002062 -0.000119 -0.000012 0.000000 4 C -0.000010 -0.000141 -0.000026 0.000003 -0.000001 0.000000 5 C -0.000010 0.000055 0.000000 -0.000001 -0.000001 -0.000026 6 C -0.000800 -0.000371 0.000000 0.000014 -0.000012 0.002062 7 C 0.002940 -0.012988 -0.000346 0.001022 0.000029 -0.005695 8 C -0.049487 -0.011115 0.000050 -0.002235 0.005631 -0.022566 9 C -0.011820 -0.045721 0.005542 -0.011763 0.000104 0.005542 10 H -0.000039 0.004917 -0.000163 -0.000017 0.000023 -0.000163 11 H -0.001051 -0.003525 -0.000028 0.006277 -0.000179 -0.000028 12 C 0.327708 -0.048622 0.005091 -0.001403 -0.035953 0.370568 13 N 6.883450 0.327708 -0.041805 -0.051485 0.313258 -0.041805 14 C 0.327708 4.927025 0.370568 0.353982 -0.035953 0.005091 15 H -0.041805 0.370568 0.595076 -0.048121 -0.002507 -0.000146 16 H -0.051485 0.353982 -0.048121 0.679018 -0.004230 -0.000327 17 H 0.313258 -0.035953 -0.002507 -0.004230 0.459802 -0.002507 18 H -0.041805 0.005091 -0.000146 -0.000327 -0.002507 0.595076 19 H -0.051485 -0.001403 -0.000327 0.007307 -0.004230 -0.048121 20 H 0.003695 0.000152 0.000015 -0.000004 -0.000170 -0.002687 21 H 0.000006 -0.000010 0.000000 0.000000 0.000000 0.000238 22 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000006 0.000169 0.000238 -0.000023 0.000000 0.000000 29 H 0.003695 -0.037605 -0.002687 0.000139 -0.000170 0.000015 19 20 21 22 23 24 1 C -0.002235 0.004652 -0.000155 0.000001 0.000000 0.000002 2 C 0.001022 0.004742 0.004736 0.000077 0.000034 -0.000186 3 C 0.000014 -0.000162 -0.000048 0.007634 0.000933 0.005071 4 C -0.000001 0.000001 0.006089 -0.064714 -0.027170 -0.067671 5 C 0.000003 0.000045 -0.033986 0.381723 -0.067671 -0.027170 6 C -0.000119 -0.003430 0.339349 -0.068595 0.005071 0.000933 7 C 0.005873 -0.032667 -0.041828 0.003696 -0.000186 0.000034 8 C -0.048096 0.366046 -0.006392 -0.000098 0.000002 0.000000 9 C -0.011763 -0.033968 0.000068 0.000001 0.000000 0.000000 10 H -0.000017 -0.004656 0.000001 0.000000 0.000000 0.000000 11 H 0.006277 0.000134 -0.000002 0.000000 0.000000 0.000000 12 C 0.353982 -0.037605 0.000169 0.000001 0.000000 0.000000 13 N -0.051485 0.003695 0.000006 0.000000 0.000000 0.000000 14 C -0.001403 0.000152 -0.000010 0.000000 0.000000 0.000000 15 H -0.000327 0.000015 0.000000 0.000000 0.000000 0.000000 16 H 0.007307 -0.000004 0.000000 0.000000 0.000000 0.000000 17 H -0.004230 -0.000170 0.000000 0.000000 0.000000 0.000000 18 H -0.048121 -0.002687 0.000238 0.000000 0.000000 0.000000 19 H 0.679018 0.000139 -0.000023 0.000000 0.000000 0.000000 20 H 0.000139 0.597419 0.002467 0.000001 0.000000 0.000000 21 H -0.000023 0.002467 0.588432 0.002248 0.000099 0.000019 22 N 0.000000 0.000001 0.002248 6.836905 0.491768 -0.037087 23 C 0.000000 0.000000 0.000099 0.491768 4.865700 0.434502 24 C 0.000000 0.000000 0.000019 -0.037087 0.434502 4.865700 25 N 0.000000 0.000000 -0.000099 -0.036112 -0.037087 0.491768 26 H 0.000000 0.000000 -0.000001 0.003866 -0.058549 0.363778 27 H 0.000000 0.000000 -0.000032 -0.052176 0.363778 -0.058549 28 H 0.000000 0.000003 0.000023 -0.000099 0.000019 0.000099 29 H -0.000004 -0.000127 0.000003 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000098 0.000000 0.000000 -0.006392 0.366046 2 C 0.003696 -0.000001 0.000000 -0.041828 -0.032667 3 C -0.068595 -0.000218 0.000028 0.339349 -0.003430 4 C 0.381723 0.005159 0.000688 -0.033986 0.000045 5 C -0.064714 0.000688 0.005159 0.006089 0.000001 6 C 0.007634 0.000028 -0.000218 -0.000048 -0.000162 7 C 0.000077 0.000000 -0.000001 0.004736 0.004742 8 C 0.000001 0.000000 0.000000 -0.000155 0.004652 9 C 0.000001 0.000000 0.000000 0.000068 -0.033968 10 H 0.000000 0.000000 0.000000 0.000001 -0.004656 11 H 0.000000 0.000000 0.000000 -0.000002 0.000134 12 C 0.000000 0.000000 0.000000 -0.000010 0.000152 13 N 0.000000 0.000000 0.000000 0.000006 0.003695 14 C 0.000001 0.000000 0.000000 0.000169 -0.037605 15 H 0.000000 0.000000 0.000000 0.000238 -0.002687 16 H 0.000000 0.000000 0.000000 -0.000023 0.000139 17 H 0.000000 0.000000 0.000000 0.000000 -0.000170 18 H 0.000000 0.000000 0.000000 0.000000 0.000015 19 H 0.000000 0.000000 0.000000 0.000000 -0.000004 20 H 0.000000 0.000000 0.000000 0.000003 -0.000127 21 H -0.000099 -0.000001 -0.000032 0.000023 0.000003 22 N -0.036112 0.003866 -0.052176 -0.000099 0.000000 23 C -0.037087 -0.058549 0.363778 0.000019 0.000000 24 C 0.491768 0.363778 -0.058549 0.000099 0.000000 25 N 6.836905 -0.052176 0.003866 0.002248 0.000001 26 H -0.052176 0.592445 0.001675 -0.000032 0.000000 27 H 0.003866 0.001675 0.592445 -0.000001 0.000000 28 H 0.002248 -0.000032 -0.000001 0.588432 0.002467 29 H 0.000001 0.000000 0.000000 0.002467 0.597419 Mulliken charges: 1 1 C -0.213348 2 C 0.186077 3 C -0.252423 4 C 0.279294 5 C 0.279294 6 C -0.252423 7 C 0.186077 8 C -0.213348 9 C -0.278091 10 H 0.148817 11 H 0.133537 12 C -0.107389 13 N -0.565323 14 C -0.107389 15 H 0.145775 16 H 0.114192 17 H 0.301415 18 H 0.145775 19 H 0.114192 20 H 0.135965 21 H 0.138628 22 N -0.469041 23 C 0.028756 24 C 0.028756 25 N -0.469041 26 H 0.143336 27 H 0.143336 28 H 0.138628 29 H 0.135965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077382 2 C 0.186077 3 C -0.113795 4 C 0.279294 5 C 0.279294 6 C -0.113795 7 C 0.186077 8 C -0.077382 9 C 0.004263 12 C 0.152577 13 N -0.263908 14 C 0.152577 22 N -0.469041 23 C 0.172093 24 C 0.172093 25 N -0.469041 Electronic spatial extent (au): = 3508.7929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0407 Y= -2.6857 Z= 0.0000 Tot= 2.6860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.6989 YY= -79.8848 ZZ= -93.7508 XY= -0.9749 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2541 YY= 8.5600 ZZ= -5.3060 XY= -0.9749 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2419 YYY= 28.0250 ZZZ= 0.0000 XYY= 18.7419 XXY= -13.6124 XXZ= 0.0000 XZZ= 1.0693 YZZ= -24.3354 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.4557 YYYY= -3193.7877 ZZZZ= -788.6201 XXXY= -38.0272 XXXZ= 0.0000 YYYX= -15.1840 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -635.4202 XXZZ= -195.4864 YYZZ= -768.5931 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0031 N-N= 1.059776613413D+03 E-N=-3.667745762235D+03 KE= 6.611426310948D+02 Symmetry A' KE= 3.783916688684D+02 Symmetry A" KE= 2.827509622263D+02 B after Tr= -0.006789 0.004085 -0.018913 Rot= 0.999999 -0.001060 0.000011 0.000383 Ang= -0.13 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 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 C,7,B7,2,A6,3,D5,0 C,8,B8,7,A7,2,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 C,8,B11,7,A10,2,D9,0 N,12,B12,8,A11,7,D10,0 C,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 H,14,B15,1,A14,2,D13,0 H,13,B16,14,A15,1,D14,0 H,12,B17,13,A16,14,D15,0 H,12,B18,13,A17,14,D16,0 H,8,B19,7,A18,2,D17,0 H,6,B20,5,A19,4,D18,0 N,5,B21,4,A20,3,D19,0 C,22,B22,5,A21,4,D20,0 C,23,B23,22,A22,5,D21,0 N,24,B24,23,A23,22,D22,0 H,24,B25,23,A24,22,D23,0 H,23,B26,24,A25,25,D24,0 H,3,B27,4,A26,5,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.51950334 B2=1.36920969 B3=1.42426367 B4=1.43484349 B5=1.42426367 B6=1.43108439 B7=1.51950334 B8=1.54867737 B9=1.09588388 B10=1.09623642 B11=1.54927546 B12=1.46383569 B13=1.54927546 B14=1.09664515 B15=1.10778319 B16=1.01578673 B17=1.09664515 B18=1.10778319 B19=1.09468438 B20=1.0865156 B21=1.36237249 B22=1.31892994 B23=1.41687563 B24=1.31892994 B25=1.08941108 B26=1.08941108 B27=1.0865156 B28=1.09468438 A1=130.71132221 A2=118.90727884 A3=119.83499559 A4=119.83499559 A5=121.25719024 A6=108.03142867 A7=100.71407888 A8=111.15756703 A9=113.000339 A10=110.50092174 A11=109.69624428 A12=110.50092174 A13=110.25107248 A14=107.70074833 A15=110.86501346 A16=107.89757997 A17=113.83438888 A18=113.84155257 A19=118.05697836 A20=120.97249395 A21=116.45303498 A22=122.57401586 A23=122.57401586 A24=120.13629401 A25=120.13629401 A26=118.05697836 A27=113.84155257 D1=-179.63383005 D2=-0.26278486 D3=0. D4=0.26666281 D5=-179.92067727 D6=28.21597751 D7=73.08966348 D8=-164.70631699 D9=-85.20701639 D10=47.15621637 D11=-94.88244047 D12=71.52875798 D13=-171.54365135 D14=-177.74041223 D15=170.63850751 D16=-70.23372757 D17=150.72111913 D18=179.79672007 D19=179.63330658 D20=0.23929773 D21=-0.24347713 D22=0. D23=-179.9213536 D24=179.9213536 D25=-179.79672007 D26=29.18942401 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C13H13N3\BESSELMAN\10-Oct-20 17\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C13H13N3 chantix C s\\0,1\C,-0.0152975102,0.00231402,-0.0577161264\C,0.0331808021,0.01595 66625,1.4609524178\C,1.0989773351,0.0150405411,2.3204942026\C,0.852209 6235,0.0220979478,3.7231997603\C,-0.4972686362,0.0357005803,4.21053868 76\C,-1.5833415839,0.0420781004,3.2891636979\C,-1.3127620065,0.0295236 579,1.9470145828\C,-2.2459644639,0.0247989638,0.7478476778\C,-1.369492 2668,-0.710219554,-0.296157051\H,-1.2986505359,-1.780197471,-0.0701256 673\H,-1.7387982316,-0.596048935,-1.3219798688\C,-2.4737371704,1.46776 60206,0.2318824365\N,-1.1892160553,2.1612655433,0.1228923213\C,-0.1440 244828,1.4442827038,-0.6094498889\H,0.7978856247,1.9888225295,-0.47192 78602\H,-0.3297919495,1.3726172611,-1.6991921127\H,-1.3142609591,3.098 015598,-0.2495130739\H,-3.1005912732,2.0281188637,0.9359344273\H,-3.02 83534501,1.3998185443,-0.7246569117\H,-3.2102432514,-0.456636481,0.939 4728882\H,-2.5932990376,0.0489811021,3.6897313495\N,-0.759976089,0.035 1931087,5.5473420875\C,0.285375988,0.0265856187,6.3515442566\C,1.61795 5373,0.0131533255,5.870308043\N,1.9083035096,0.0082970646,4.5837426312 \H,2.4523511106,0.0050850342,6.5706901959\H,0.0909559523,0.0288877078, 7.4234640551\H,2.1317739493,0.0013527457,1.9833592872\H,0.8401706054,- 0.4974643275,-0.5232586008\\Version=EM64L-G09RevD.01\State=1-A'\HF=-66 7.4582574\RMSD=4.378e-09\RMSF=6.709e-05\Dipole=-0.3535046,0.1578459,-0 .9832867\Quadrupole=-2.8072492,-2.0678228,4.875072,-0.6178226,3.167382 2,-1.7631894\PG=CS [SG(C1H3N1),X(C12H10N2)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 22 minutes 1.9 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 08:24:12 2017. 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-13362/179461/Gau-5736.chk" ------------------- C13H13N3 chantix Cs ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0154996142,0.0069914976,-0.0584063261 C,0,0.032978698,0.02063414,1.460262218 C,0,1.098775231,0.0197180186,2.3198040028 C,0,0.8520075194,0.0267754254,3.7225095605 C,0,-0.4974707403,0.0403780579,4.2098484879 C,0,-1.583543688,0.046755578,3.2884734982 C,0,-1.3129641106,0.0342011355,1.946324383 C,0,-2.246166568,0.0294764414,0.747157478 C,0,-1.3696943709,-0.7055420764,-0.2968472508 H,0,-1.29885264,-1.7755199934,-0.0708158671 H,0,-1.7390003357,-0.5913714575,-1.3226700686 C,0,-2.4739392745,1.4724434981,0.2311922367 N,0,-1.1894181594,2.1659430208,0.1222021215 C,0,-0.1442265869,1.4489601813,-0.6101400887 H,0,0.7976835206,1.9935000071,-0.47261806 H,0,-0.3299940535,1.3772947386,-1.6998823125 H,0,-1.3144630631,3.1026930756,-0.2502032737 H,0,-3.1007933772,2.0327963412,0.9352442276 H,0,-3.0285555542,1.4044960219,-0.7253471115 H,0,-3.2104453555,-0.4519590035,0.9387826884 H,0,-2.5935011417,0.0536585796,3.6890411497 N,0,-0.7601781931,0.0398705862,5.5466518878 C,0,0.2851738839,0.0312630962,6.3508540568 C,0,1.6177532689,0.017830803,5.8696178432 N,0,1.9081014055,0.0129745421,4.5830524314 H,0,2.4521490065,0.0097625117,6.5699999961 H,0,0.0907538482,0.0335651853,7.4227738553 H,0,2.1315718452,0.0060302232,1.9826690874 H,0,0.8399685013,-0.49278685,-0.5239488006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5487 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5493 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3692 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4311 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4243 calculate D2E/DX2 analytically ! ! R8 R(3,28) 1.0865 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4348 calculate D2E/DX2 analytically ! ! R10 R(4,25) 1.3624 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4243 calculate D2E/DX2 analytically ! ! R12 R(5,22) 1.3624 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3692 calculate D2E/DX2 analytically ! ! R14 R(6,21) 1.0865 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5195 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5487 calculate D2E/DX2 analytically ! ! R17 R(8,12) 1.5493 calculate D2E/DX2 analytically ! ! R18 R(8,20) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0962 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4638 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0966 calculate D2E/DX2 analytically ! ! R23 R(12,19) 1.1078 calculate D2E/DX2 analytically ! ! R24 R(13,14) 1.4638 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.0158 calculate D2E/DX2 analytically ! ! R26 R(14,15) 1.0966 calculate D2E/DX2 analytically ! ! R27 R(14,16) 1.1078 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.3189 calculate D2E/DX2 analytically ! ! R29 R(23,24) 1.4169 calculate D2E/DX2 analytically ! ! R30 R(23,27) 1.0894 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.3189 calculate D2E/DX2 analytically ! ! R32 R(24,26) 1.0894 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 100.7141 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.5009 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 113.8416 calculate D2E/DX2 analytically ! ! A4 A(9,1,14) 107.5021 calculate D2E/DX2 analytically ! ! A5 A(9,1,29) 114.067 calculate D2E/DX2 analytically ! ! A6 A(14,1,29) 109.78 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 130.7113 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 108.0314 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.2572 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.9073 calculate D2E/DX2 analytically ! ! A11 A(2,3,28) 123.034 calculate D2E/DX2 analytically ! ! A12 A(4,3,28) 118.057 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.835 calculate D2E/DX2 analytically ! ! A14 A(3,4,25) 119.1915 calculate D2E/DX2 analytically ! ! A15 A(5,4,25) 120.9725 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.835 calculate D2E/DX2 analytically ! ! A17 A(4,5,22) 120.9725 calculate D2E/DX2 analytically ! ! A18 A(6,5,22) 119.1915 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9073 calculate D2E/DX2 analytically ! ! A20 A(5,6,21) 118.057 calculate D2E/DX2 analytically ! ! A21 A(7,6,21) 123.034 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.2572 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 108.0314 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 130.7113 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 100.7141 calculate D2E/DX2 analytically ! ! A26 A(7,8,12) 110.5009 calculate D2E/DX2 analytically ! ! A27 A(7,8,20) 113.8416 calculate D2E/DX2 analytically ! ! A28 A(9,8,12) 107.5021 calculate D2E/DX2 analytically ! ! A29 A(9,8,20) 114.067 calculate D2E/DX2 analytically ! ! A30 A(12,8,20) 109.78 calculate D2E/DX2 analytically ! ! A31 A(1,9,8) 99.9461 calculate D2E/DX2 analytically ! ! A32 A(1,9,10) 111.1576 calculate D2E/DX2 analytically ! ! A33 A(1,9,11) 113.0003 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 111.1576 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 113.0003 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 108.4496 calculate D2E/DX2 analytically ! ! A37 A(8,12,13) 109.6962 calculate D2E/DX2 analytically ! ! A38 A(8,12,18) 110.2511 calculate D2E/DX2 analytically ! ! A39 A(8,12,19) 107.7007 calculate D2E/DX2 analytically ! ! A40 A(13,12,18) 107.8976 calculate D2E/DX2 analytically ! ! A41 A(13,12,19) 113.8344 calculate D2E/DX2 analytically ! ! A42 A(18,12,19) 107.4285 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 115.5787 calculate D2E/DX2 analytically ! ! A44 A(12,13,17) 110.865 calculate D2E/DX2 analytically ! ! A45 A(14,13,17) 110.865 calculate D2E/DX2 analytically ! ! A46 A(1,14,13) 109.6962 calculate D2E/DX2 analytically ! ! A47 A(1,14,15) 110.2511 calculate D2E/DX2 analytically ! ! A48 A(1,14,16) 107.7007 calculate D2E/DX2 analytically ! ! A49 A(13,14,15) 107.8976 calculate D2E/DX2 analytically ! ! A50 A(13,14,16) 113.8344 calculate D2E/DX2 analytically ! ! A51 A(15,14,16) 107.4285 calculate D2E/DX2 analytically ! ! A52 A(5,22,23) 116.453 calculate D2E/DX2 analytically ! ! A53 A(22,23,24) 122.574 calculate D2E/DX2 analytically ! ! A54 A(22,23,27) 117.2896 calculate D2E/DX2 analytically ! ! A55 A(24,23,27) 120.1363 calculate D2E/DX2 analytically ! ! A56 A(23,24,25) 122.574 calculate D2E/DX2 analytically ! ! A57 A(23,24,26) 120.1363 calculate D2E/DX2 analytically ! ! A58 A(25,24,26) 117.2896 calculate D2E/DX2 analytically ! ! A59 A(4,25,24) 116.453 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 151.6946 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -28.216 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -94.8824 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 85.207 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 29.1894 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) -150.7211 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,8) 44.3488 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,10) -73.0897 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,11) 164.7063 calculate D2E/DX2 analytically ! ! D10 D(14,1,9,8) -71.3349 calculate D2E/DX2 analytically ! ! D11 D(14,1,9,10) 171.2267 calculate D2E/DX2 analytically ! ! D12 D(14,1,9,11) 49.0227 calculate D2E/DX2 analytically ! ! D13 D(29,1,9,8) 166.6962 calculate D2E/DX2 analytically ! ! D14 D(29,1,9,10) 49.2578 calculate D2E/DX2 analytically ! ! D15 D(29,1,9,11) -72.9462 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,13) -47.1562 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,15) 71.5288 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) -171.5437 calculate D2E/DX2 analytically ! ! D19 D(9,1,14,13) 61.8711 calculate D2E/DX2 analytically ! ! D20 D(9,1,14,15) -179.4439 calculate D2E/DX2 analytically ! ! D21 D(9,1,14,16) -62.5164 calculate D2E/DX2 analytically ! ! D22 D(29,1,14,13) -173.5309 calculate D2E/DX2 analytically ! ! D23 D(29,1,14,15) -54.8459 calculate D2E/DX2 analytically ! ! D24 D(29,1,14,16) 62.0817 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -179.6338 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,28) -0.1244 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 0.2667 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,28) 179.7761 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) 179.9207 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,8) -179.9207 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -0.2628 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,25) 179.3771 calculate D2E/DX2 analytically ! ! D35 D(28,3,4,5) -179.7967 calculate D2E/DX2 analytically ! ! D36 D(28,3,4,25) -0.1569 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,22) 179.6333 calculate D2E/DX2 analytically ! ! D39 D(25,4,5,6) -179.6333 calculate D2E/DX2 analytically ! ! D40 D(25,4,5,22) 0.0 calculate D2E/DX2 analytically ! ! D41 D(3,4,25,24) -179.8749 calculate D2E/DX2 analytically ! ! D42 D(5,4,25,24) -0.2393 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) 0.2628 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,21) 179.7967 calculate D2E/DX2 analytically ! ! D45 D(22,5,6,7) -179.3771 calculate D2E/DX2 analytically ! ! D46 D(22,5,6,21) 0.1569 calculate D2E/DX2 analytically ! ! D47 D(4,5,22,23) 0.2393 calculate D2E/DX2 analytically ! ! D48 D(6,5,22,23) 179.8749 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,2) -0.2667 calculate D2E/DX2 analytically ! ! D50 D(5,6,7,8) 179.6338 calculate D2E/DX2 analytically ! ! D51 D(21,6,7,2) -179.7761 calculate D2E/DX2 analytically ! ! D52 D(21,6,7,8) 0.1244 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,9) 28.216 calculate D2E/DX2 analytically ! ! D54 D(2,7,8,12) -85.207 calculate D2E/DX2 analytically ! ! D55 D(2,7,8,20) 150.7211 calculate D2E/DX2 analytically ! ! D56 D(6,7,8,9) -151.6946 calculate D2E/DX2 analytically ! ! D57 D(6,7,8,12) 94.8824 calculate D2E/DX2 analytically ! ! D58 D(6,7,8,20) -29.1894 calculate D2E/DX2 analytically ! ! D59 D(7,8,9,1) -44.3488 calculate D2E/DX2 analytically ! ! D60 D(7,8,9,10) 73.0897 calculate D2E/DX2 analytically ! ! D61 D(7,8,9,11) -164.7063 calculate D2E/DX2 analytically ! ! D62 D(12,8,9,1) 71.3349 calculate D2E/DX2 analytically ! ! D63 D(12,8,9,10) -171.2267 calculate D2E/DX2 analytically ! ! D64 D(12,8,9,11) -49.0227 calculate D2E/DX2 analytically ! ! D65 D(20,8,9,1) -166.6962 calculate D2E/DX2 analytically ! ! D66 D(20,8,9,10) -49.2578 calculate D2E/DX2 analytically ! ! D67 D(20,8,9,11) 72.9462 calculate D2E/DX2 analytically ! ! D68 D(7,8,12,13) 47.1562 calculate D2E/DX2 analytically ! ! D69 D(7,8,12,18) -71.5288 calculate D2E/DX2 analytically ! ! D70 D(7,8,12,19) 171.5437 calculate D2E/DX2 analytically ! ! D71 D(9,8,12,13) -61.8711 calculate D2E/DX2 analytically ! ! D72 D(9,8,12,18) 179.4439 calculate D2E/DX2 analytically ! ! D73 D(9,8,12,19) 62.5164 calculate D2E/DX2 analytically ! ! D74 D(20,8,12,13) 173.5309 calculate D2E/DX2 analytically ! ! D75 D(20,8,12,18) 54.8459 calculate D2E/DX2 analytically ! ! D76 D(20,8,12,19) -62.0817 calculate D2E/DX2 analytically ! ! D77 D(8,12,13,14) 50.5096 calculate D2E/DX2 analytically ! ! D78 D(8,12,13,17) 177.7404 calculate D2E/DX2 analytically ! ! D79 D(18,12,13,14) 170.6385 calculate D2E/DX2 analytically ! ! D80 D(18,12,13,17) -62.1307 calculate D2E/DX2 analytically ! ! D81 D(19,12,13,14) -70.2337 calculate D2E/DX2 analytically ! ! D82 D(19,12,13,17) 56.9971 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,1) -50.5096 calculate D2E/DX2 analytically ! ! D84 D(12,13,14,15) -170.6385 calculate D2E/DX2 analytically ! ! D85 D(12,13,14,16) 70.2337 calculate D2E/DX2 analytically ! ! D86 D(17,13,14,1) -177.7404 calculate D2E/DX2 analytically ! ! D87 D(17,13,14,15) 62.1307 calculate D2E/DX2 analytically ! ! D88 D(17,13,14,16) -56.9971 calculate D2E/DX2 analytically ! ! D89 D(5,22,23,24) -0.2435 calculate D2E/DX2 analytically ! ! D90 D(5,22,23,27) 179.8331 calculate D2E/DX2 analytically ! ! D91 D(22,23,24,25) 0.0 calculate D2E/DX2 analytically ! ! D92 D(22,23,24,26) -179.9214 calculate D2E/DX2 analytically ! ! D93 D(27,23,24,25) 179.9214 calculate D2E/DX2 analytically ! ! D94 D(27,23,24,26) 0.0 calculate D2E/DX2 analytically ! ! D95 D(23,24,25,4) 0.2435 calculate D2E/DX2 analytically ! ! D96 D(26,24,25,4) -179.8331 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 -0.015500 0.006991 -0.058406 2 6 0 0.032979 0.020634 1.460262 3 6 0 1.098775 0.019718 2.319804 4 6 0 0.852008 0.026775 3.722510 5 6 0 -0.497471 0.040378 4.209848 6 6 0 -1.583544 0.046756 3.288473 7 6 0 -1.312964 0.034201 1.946324 8 6 0 -2.246167 0.029476 0.747157 9 6 0 -1.369694 -0.705542 -0.296847 10 1 0 -1.298853 -1.775520 -0.070816 11 1 0 -1.739000 -0.591371 -1.322670 12 6 0 -2.473939 1.472443 0.231192 13 7 0 -1.189418 2.165943 0.122202 14 6 0 -0.144227 1.448960 -0.610140 15 1 0 0.797684 1.993500 -0.472618 16 1 0 -0.329994 1.377295 -1.699882 17 1 0 -1.314463 3.102693 -0.250203 18 1 0 -3.100793 2.032796 0.935244 19 1 0 -3.028556 1.404496 -0.725347 20 1 0 -3.210445 -0.451959 0.938783 21 1 0 -2.593501 0.053659 3.689041 22 7 0 -0.760178 0.039871 5.546652 23 6 0 0.285174 0.031263 6.350854 24 6 0 1.617753 0.017831 5.869618 25 7 0 1.908101 0.012975 4.583052 26 1 0 2.452149 0.009763 6.570000 27 1 0 0.090754 0.033565 7.422774 28 1 0 2.131572 0.006030 1.982669 29 1 0 0.839969 -0.492787 -0.523949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519503 0.000000 3 C 2.626339 1.369210 0.000000 4 C 3.879212 2.405953 1.424264 0.000000 5 C 4.295510 2.800356 2.474004 1.434843 0.000000 6 C 3.696207 2.440529 2.851997 2.474004 1.424264 7 C 2.388116 1.431084 2.440529 2.800356 2.405953 8 C 2.371774 2.388116 3.696207 4.295510 3.879212 9 C 1.548677 2.362680 3.669633 4.650535 4.650535 10 H 2.196474 2.710008 3.832305 4.718452 4.718452 11 H 2.219652 3.355469 4.657684 5.705196 5.705196 12 C 2.876689 3.146903 4.386000 5.034002 4.667649 13 N 2.464097 2.808382 3.830348 4.658934 4.658934 14 C 1.549275 2.521524 3.488891 4.667649 5.034002 15 H 2.186105 2.865833 3.432797 4.633579 5.236182 16 H 2.161268 3.458148 4.476860 5.711687 6.061379 17 H 3.362657 3.773643 4.683310 5.471500 5.471500 18 H 3.822338 3.760980 4.858587 5.236182 4.633579 19 H 3.387674 4.008111 5.312760 6.061379 5.711687 20 H 3.378269 3.318898 4.549624 4.947913 4.278142 21 H 4.548806 3.444843 3.938130 3.445776 2.159806 22 N 5.654406 4.162697 3.724065 2.434504 1.362372 23 C 6.416355 4.897102 4.112353 2.688776 2.279588 24 C 6.148911 4.685503 3.587551 2.279588 2.688776 25 N 5.024283 3.642521 2.403611 1.362372 2.434504 26 H 7.072840 5.653488 4.460480 3.266335 3.777765 27 H 7.481982 5.962806 5.201596 3.777765 3.266335 28 H 2.962416 2.162687 1.086516 2.159806 3.445776 29 H 1.094684 2.202709 2.901133 4.278142 4.947913 6 7 8 9 10 6 C 0.000000 7 C 1.369210 0.000000 8 C 2.626339 1.519503 0.000000 9 C 3.669633 2.362680 1.548677 0.000000 10 H 3.832305 2.710008 2.196474 1.095884 0.000000 11 H 4.657684 3.355469 2.219652 1.096236 1.778504 12 C 3.488891 2.521524 1.549275 2.498360 3.467175 13 N 3.830348 2.808382 2.464097 2.907495 3.947703 14 C 4.386000 3.146903 2.876689 2.498360 3.467175 15 H 4.858587 3.760980 3.822338 3.466014 4.331561 16 H 5.312760 4.008111 3.387674 2.718031 3.678693 17 H 4.683310 3.773643 3.362657 3.808921 4.881535 18 H 3.432797 2.865833 2.186105 3.466014 4.331561 19 H 4.476860 3.458148 2.161268 2.718031 3.678693 20 H 2.901133 2.202709 1.094684 2.231468 2.534816 21 H 1.086516 2.162687 2.962416 4.238089 4.377046 22 N 2.403611 3.642521 5.024283 5.922300 5.928048 23 C 3.587551 4.685503 6.148911 6.890095 6.856490 24 C 4.112353 4.897102 6.416355 6.890095 6.856490 25 N 3.724065 4.162697 5.654406 5.922300 5.928048 26 H 5.201596 5.962806 7.481982 7.891244 7.833114 27 H 4.460480 5.653488 7.072840 7.891244 7.833114 28 H 3.938130 3.444843 4.548806 4.238089 4.377046 29 H 4.549624 3.318898 3.378269 2.231468 2.534816 11 12 13 14 15 11 H 0.000000 12 C 2.685881 0.000000 13 N 3.161088 1.463836 0.000000 14 C 2.685881 2.477086 1.463836 0.000000 15 H 3.720069 3.386793 2.081375 1.096645 0.000000 16 H 2.450150 2.886971 2.163462 1.107783 1.776948 17 H 3.869952 2.057630 1.015787 2.057630 2.396026 18 H 3.720069 1.096645 2.081375 3.386793 4.145087 19 H 2.450150 1.107783 2.163462 2.886971 3.879549 20 H 2.701621 2.178635 3.406577 3.926112 4.902797 21 H 5.124791 3.739514 4.376704 5.140892 5.708111 22 N 6.967363 5.765705 5.842010 6.345945 6.517301 23 C 7.960397 6.865855 6.747398 7.116860 7.118484 24 C 7.960397 7.116860 6.747398 6.865855 6.693261 25 N 6.967363 6.345945 5.842010 5.765705 5.542140 26 H 8.956636 8.160041 7.712602 7.769612 7.501396 27 H 8.956636 7.769612 7.712602 8.160041 8.165679 28 H 5.124791 5.140892 4.376704 3.739514 3.428955 29 H 2.701621 3.926112 3.406577 2.178635 2.487176 16 17 18 19 20 16 H 0.000000 17 H 2.459217 0.000000 18 H 3.879549 2.396026 0.000000 19 H 2.869267 2.459217 1.776948 0.000000 20 H 4.313435 4.200475 2.487176 2.499767 0.000000 21 H 5.992994 5.142975 3.428955 4.636902 2.863598 22 N 7.381465 6.579639 5.542140 6.807768 5.241962 23 C 8.185633 7.454293 6.693261 7.933423 6.460911 24 C 7.933423 7.454293 7.118484 8.185633 6.917033 25 N 6.807768 6.579639 6.517301 7.381465 6.300507 26 H 8.831841 8.382646 8.165679 9.230682 7.999298 27 H 9.230682 8.382646 7.501396 8.831841 7.292173 28 H 4.636902 5.142975 5.708111 5.992994 5.462289 29 H 2.499767 4.200475 4.902797 4.313435 4.306635 21 22 23 24 25 21 H 0.000000 22 N 2.609977 0.000000 23 C 3.920780 1.318930 0.000000 24 C 4.742453 2.399865 1.416876 0.000000 25 N 4.589699 2.837069 2.399865 1.318930 0.000000 26 H 5.810373 3.371527 2.178134 1.089411 2.060087 27 H 4.598520 2.060087 1.089411 2.178134 3.371527 28 H 5.023971 4.589699 4.742453 3.920780 2.609977 29 H 5.462289 6.300507 6.917033 6.460911 5.241962 26 27 28 29 26 H 0.000000 27 H 2.510772 0.000000 28 H 4.598520 5.810373 0.000000 29 H 7.292173 7.999298 2.863598 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 -0.597704 -2.073097 1.185887 2 6 0 -0.394433 -0.642591 0.715542 3 6 0 -0.231371 0.516459 1.425998 4 6 0 -0.064998 1.740700 0.717422 5 6 0 -0.064998 1.740700 -0.717422 6 6 0 -0.231371 0.516459 -1.425998 7 6 0 -0.394433 -0.642591 -0.715542 8 6 0 -0.597704 -2.073097 -1.185887 9 6 0 -1.406900 -2.653851 0.000000 10 1 0 -2.435416 -2.275543 0.000000 11 1 0 -1.440281 -3.749579 0.000000 12 6 0 0.756128 -2.824508 -1.238543 13 7 0 1.499861 -2.588525 0.000000 14 6 0 0.756128 -2.824508 1.238543 15 1 0 1.363965 -2.453553 2.072543 16 1 0 0.540730 -3.893309 1.434633 17 1 0 2.375376 -3.103595 0.000000 18 1 0 1.363965 -2.453553 -2.072543 19 1 0 0.540730 -3.893309 -1.434633 20 1 0 -1.103678 -2.153121 -2.153317 21 1 0 -0.230203 0.550319 -2.511986 22 7 0 0.084891 2.899162 -1.418535 23 6 0 0.232400 4.000787 -0.708438 24 6 0 0.232400 4.000787 0.708438 25 7 0 0.084891 2.899162 1.418535 26 1 0 0.356158 4.934783 1.255386 27 1 0 0.356158 4.934783 -1.255386 28 1 0 -0.230203 0.550319 2.511986 29 1 0 -1.103678 -2.153121 2.153317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4214473 0.3568144 0.3235987 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 1059.7766134125 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/179461/Gau-5736.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) = -667.458257431 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 8 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 36 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 54 vectors produced by pass 1 Test12= 2.18D-14 1.85D-09 XBig12= 7.15D+01 2.45D+00. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 54 vectors produced by pass 2 Test12= 2.18D-14 1.85D-09 XBig12= 1.52D+00 1.82D-01. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 54 vectors produced by pass 3 Test12= 2.18D-14 1.85D-09 XBig12= 1.11D-02 9.07D-03. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 54 vectors produced by pass 4 Test12= 2.18D-14 1.85D-09 XBig12= 4.51D-05 8.30D-04. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 54 vectors produced by pass 5 Test12= 2.18D-14 1.85D-09 XBig12= 1.22D-07 3.56D-05. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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= 2.37D-13 4.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 54 vectors. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 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 -- -14.33807 -14.33806 -14.32003 -10.22485 -10.22448 Alpha occ. eigenvalues -- -10.22438 -10.22407 -10.21416 -10.21415 -10.19905 Alpha occ. eigenvalues -- -10.19904 -10.19551 -10.19508 -10.18884 -10.18833 Alpha occ. eigenvalues -- -10.18832 -0.96986 -0.91977 -0.90009 -0.85978 Alpha occ. eigenvalues -- -0.80683 -0.77355 -0.73563 -0.73464 -0.65795 Alpha occ. eigenvalues -- -0.65083 -0.64031 -0.60890 -0.60589 -0.55377 Alpha occ. eigenvalues -- -0.52871 -0.51043 -0.50460 -0.49711 -0.45564 Alpha occ. eigenvalues -- -0.44977 -0.44681 -0.43581 -0.43136 -0.42372 Alpha occ. eigenvalues -- -0.41676 -0.40446 -0.39631 -0.39317 -0.36882 Alpha occ. eigenvalues -- -0.34476 -0.34231 -0.33079 -0.32975 -0.31661 Alpha occ. eigenvalues -- -0.31132 -0.29809 -0.23907 -0.23737 -0.23436 Alpha occ. eigenvalues -- -0.21980 Alpha virt. eigenvalues -- -0.05903 -0.01451 0.01695 0.07710 0.08255 Alpha virt. eigenvalues -- 0.12109 0.12251 0.12706 0.12929 0.13751 Alpha virt. eigenvalues -- 0.15120 0.15206 0.16351 0.16481 0.17045 Alpha virt. eigenvalues -- 0.17839 0.18848 0.18889 0.19988 0.21129 Alpha virt. eigenvalues -- 0.21728 0.22552 0.23199 0.24432 0.25883 Alpha virt. eigenvalues -- 0.27379 0.28286 0.30067 0.31251 0.34017 Alpha virt. eigenvalues -- 0.35745 0.37063 0.38928 0.40240 0.47629 Alpha virt. eigenvalues -- 0.49533 0.50690 0.51343 0.52488 0.53379 Alpha virt. eigenvalues -- 0.53549 0.53973 0.54078 0.55370 0.55516 Alpha virt. eigenvalues -- 0.57179 0.58250 0.58975 0.60653 0.61337 Alpha virt. eigenvalues -- 0.62010 0.62387 0.62776 0.64328 0.64520 Alpha virt. eigenvalues -- 0.65555 0.65992 0.66448 0.68745 0.69230 Alpha virt. eigenvalues -- 0.70491 0.72963 0.75263 0.76325 0.76770 Alpha virt. eigenvalues -- 0.79746 0.80226 0.81331 0.81343 0.82279 Alpha virt. eigenvalues -- 0.83465 0.84490 0.85082 0.85296 0.85684 Alpha virt. eigenvalues -- 0.86798 0.87150 0.87592 0.89372 0.89534 Alpha virt. eigenvalues -- 0.90600 0.92616 0.92895 0.93741 0.94100 Alpha virt. eigenvalues -- 0.94456 0.94880 0.97084 0.98225 1.03452 Alpha virt. eigenvalues -- 1.03966 1.06494 1.08024 1.08531 1.11459 Alpha virt. eigenvalues -- 1.13839 1.17422 1.19331 1.21146 1.24020 Alpha virt. eigenvalues -- 1.24430 1.25504 1.26152 1.31867 1.35578 Alpha virt. eigenvalues -- 1.37267 1.39769 1.41129 1.43494 1.44578 Alpha virt. eigenvalues -- 1.47833 1.48637 1.49581 1.50304 1.51405 Alpha virt. eigenvalues -- 1.53674 1.53939 1.58144 1.61883 1.62769 Alpha virt. eigenvalues -- 1.65594 1.67114 1.69241 1.74425 1.75976 Alpha virt. eigenvalues -- 1.76277 1.81026 1.81685 1.81778 1.83282 Alpha virt. eigenvalues -- 1.83551 1.84353 1.85136 1.87237 1.87423 Alpha virt. eigenvalues -- 1.88496 1.90190 1.95236 1.98198 1.98842 Alpha virt. eigenvalues -- 1.99336 2.01408 2.05478 2.07516 2.08148 Alpha virt. eigenvalues -- 2.09213 2.09482 2.12913 2.13826 2.14402 Alpha virt. eigenvalues -- 2.15771 2.17543 2.18942 2.21030 2.22945 Alpha virt. eigenvalues -- 2.25558 2.28729 2.30238 2.30790 2.33420 Alpha virt. eigenvalues -- 2.34427 2.35271 2.35895 2.38727 2.40827 Alpha virt. eigenvalues -- 2.41378 2.42866 2.44434 2.46197 2.49810 Alpha virt. eigenvalues -- 2.49820 2.53703 2.56129 2.60270 2.63642 Alpha virt. eigenvalues -- 2.65687 2.66679 2.69086 2.72224 2.72677 Alpha virt. eigenvalues -- 2.74687 2.75445 2.75911 2.79648 2.81326 Alpha virt. eigenvalues -- 2.82105 2.82152 2.92913 2.95782 2.97018 Alpha virt. eigenvalues -- 3.09574 3.12193 3.43030 3.46072 3.94423 Alpha virt. eigenvalues -- 3.97003 4.08484 4.12619 4.14126 4.23682 Alpha virt. eigenvalues -- 4.27528 4.29029 4.33888 4.44186 4.46252 Alpha virt. eigenvalues -- 4.50780 4.56485 4.63987 4.68843 4.84683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178634 0.327003 -0.071625 0.005908 -0.000228 0.014039 2 C 0.327003 4.761139 0.493318 0.005889 -0.034971 -0.033693 3 C -0.071625 0.493318 5.267943 0.399662 -0.040750 -0.062053 4 C 0.005908 0.005889 0.399662 4.799285 0.386093 -0.040750 5 C -0.000228 -0.034971 -0.040750 0.386093 4.799285 0.399662 6 C 0.014039 -0.033693 -0.062053 -0.040750 0.399662 5.267943 7 C -0.062632 0.520006 -0.033693 -0.034971 0.005889 0.493318 8 C -0.052085 -0.062632 0.014039 -0.000228 0.005908 -0.071625 9 C 0.352909 -0.059932 0.004214 -0.000211 -0.000211 0.004214 10 H -0.033190 0.000387 0.000030 -0.000018 -0.000018 0.000030 11 H -0.034387 0.005659 -0.000097 0.000002 0.000002 -0.000097 12 C -0.011115 -0.012988 -0.000371 0.000055 -0.000141 0.000099 13 N -0.049487 0.002940 -0.000800 -0.000010 -0.000010 -0.000800 14 C 0.352764 -0.037687 0.000099 -0.000141 0.000055 -0.000371 15 H -0.022566 -0.005695 0.002062 -0.000026 0.000000 0.000000 16 H -0.048096 0.005873 -0.000119 0.000003 -0.000001 0.000014 17 H 0.005631 0.000029 -0.000012 -0.000001 -0.000001 -0.000012 18 H 0.000050 -0.000346 0.000000 0.000000 -0.000026 0.002062 19 H -0.002235 0.001022 0.000014 -0.000001 0.000003 -0.000119 20 H 0.004652 0.004742 -0.000162 0.000001 0.000045 -0.003430 21 H -0.000155 0.004736 -0.000048 0.006089 -0.033986 0.339349 22 N 0.000001 0.000077 0.007634 -0.064714 0.381723 -0.068595 23 C 0.000000 0.000034 0.000933 -0.027170 -0.067671 0.005071 24 C 0.000002 -0.000186 0.005071 -0.067671 -0.027170 0.000933 25 N -0.000098 0.003696 -0.068595 0.381723 -0.064714 0.007634 26 H 0.000000 -0.000001 -0.000218 0.005159 0.000688 0.000028 27 H 0.000000 0.000000 0.000028 0.000688 0.005159 -0.000218 28 H -0.006392 -0.041828 0.339349 -0.033986 0.006089 -0.000048 29 H 0.366046 -0.032667 -0.003430 0.000045 0.000001 -0.000162 7 8 9 10 11 12 1 C -0.062632 -0.052085 0.352909 -0.033190 -0.034387 -0.011115 2 C 0.520006 -0.062632 -0.059932 0.000387 0.005659 -0.012988 3 C -0.033693 0.014039 0.004214 0.000030 -0.000097 -0.000371 4 C -0.034971 -0.000228 -0.000211 -0.000018 0.000002 0.000055 5 C 0.005889 0.005908 -0.000211 -0.000018 0.000002 -0.000141 6 C 0.493318 -0.071625 0.004214 0.000030 -0.000097 0.000099 7 C 4.761139 0.327003 -0.059932 0.000387 0.005659 -0.037687 8 C 0.327003 5.178634 0.352909 -0.033190 -0.034387 0.352764 9 C -0.059932 0.352909 5.143222 0.367369 0.356939 -0.045721 10 H 0.000387 -0.033190 0.367369 0.582232 -0.032982 0.004917 11 H 0.005659 -0.034387 0.356939 -0.032982 0.595671 -0.003525 12 C -0.037687 0.352764 -0.045721 0.004917 -0.003525 4.927025 13 N 0.002940 -0.049487 -0.011820 -0.000039 -0.001051 0.327708 14 C -0.012988 -0.011115 -0.045721 0.004917 -0.003525 -0.048622 15 H -0.000346 0.000050 0.005542 -0.000163 -0.000028 0.005091 16 H 0.001022 -0.002235 -0.011763 -0.000017 0.006277 -0.001403 17 H 0.000029 0.005631 0.000104 0.000023 -0.000179 -0.035953 18 H -0.005695 -0.022566 0.005542 -0.000163 -0.000028 0.370568 19 H 0.005873 -0.048096 -0.011763 -0.000017 0.006277 0.353982 20 H -0.032667 0.366046 -0.033968 -0.004656 0.000134 -0.037605 21 H -0.041828 -0.006392 0.000068 0.000001 -0.000002 0.000169 22 N 0.003696 -0.000098 0.000001 0.000000 0.000000 0.000001 23 C -0.000186 0.000002 0.000000 0.000000 0.000000 0.000000 24 C 0.000034 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 0.000077 0.000001 0.000001 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.004736 -0.000155 0.000068 0.000001 -0.000002 -0.000010 29 H 0.004742 0.004652 -0.033968 -0.004656 0.000134 0.000152 13 14 15 16 17 18 1 C -0.049487 0.352764 -0.022566 -0.048096 0.005631 0.000050 2 C 0.002940 -0.037687 -0.005695 0.005873 0.000029 -0.000346 3 C -0.000800 0.000099 0.002062 -0.000119 -0.000012 0.000000 4 C -0.000010 -0.000141 -0.000026 0.000003 -0.000001 0.000000 5 C -0.000010 0.000055 0.000000 -0.000001 -0.000001 -0.000026 6 C -0.000800 -0.000371 0.000000 0.000014 -0.000012 0.002062 7 C 0.002940 -0.012988 -0.000346 0.001022 0.000029 -0.005695 8 C -0.049487 -0.011115 0.000050 -0.002235 0.005631 -0.022566 9 C -0.011820 -0.045721 0.005542 -0.011763 0.000104 0.005542 10 H -0.000039 0.004917 -0.000163 -0.000017 0.000023 -0.000163 11 H -0.001051 -0.003525 -0.000028 0.006277 -0.000179 -0.000028 12 C 0.327708 -0.048622 0.005091 -0.001403 -0.035953 0.370568 13 N 6.883450 0.327708 -0.041805 -0.051485 0.313258 -0.041805 14 C 0.327708 4.927025 0.370568 0.353982 -0.035953 0.005091 15 H -0.041805 0.370568 0.595076 -0.048121 -0.002507 -0.000146 16 H -0.051485 0.353982 -0.048121 0.679018 -0.004230 -0.000327 17 H 0.313258 -0.035953 -0.002507 -0.004230 0.459802 -0.002507 18 H -0.041805 0.005091 -0.000146 -0.000327 -0.002507 0.595076 19 H -0.051485 -0.001403 -0.000327 0.007307 -0.004230 -0.048121 20 H 0.003695 0.000152 0.000015 -0.000004 -0.000170 -0.002687 21 H 0.000006 -0.000010 0.000000 0.000000 0.000000 0.000238 22 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 N 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000006 0.000169 0.000238 -0.000023 0.000000 0.000000 29 H 0.003695 -0.037605 -0.002687 0.000139 -0.000170 0.000015 19 20 21 22 23 24 1 C -0.002235 0.004652 -0.000155 0.000001 0.000000 0.000002 2 C 0.001022 0.004742 0.004736 0.000077 0.000034 -0.000186 3 C 0.000014 -0.000162 -0.000048 0.007634 0.000933 0.005071 4 C -0.000001 0.000001 0.006089 -0.064714 -0.027170 -0.067671 5 C 0.000003 0.000045 -0.033986 0.381723 -0.067671 -0.027170 6 C -0.000119 -0.003430 0.339349 -0.068595 0.005071 0.000933 7 C 0.005873 -0.032667 -0.041828 0.003696 -0.000186 0.000034 8 C -0.048096 0.366046 -0.006392 -0.000098 0.000002 0.000000 9 C -0.011763 -0.033968 0.000068 0.000001 0.000000 0.000000 10 H -0.000017 -0.004656 0.000001 0.000000 0.000000 0.000000 11 H 0.006277 0.000134 -0.000002 0.000000 0.000000 0.000000 12 C 0.353982 -0.037605 0.000169 0.000001 0.000000 0.000000 13 N -0.051485 0.003695 0.000006 0.000000 0.000000 0.000000 14 C -0.001403 0.000152 -0.000010 0.000000 0.000000 0.000000 15 H -0.000327 0.000015 0.000000 0.000000 0.000000 0.000000 16 H 0.007307 -0.000004 0.000000 0.000000 0.000000 0.000000 17 H -0.004230 -0.000170 0.000000 0.000000 0.000000 0.000000 18 H -0.048121 -0.002687 0.000238 0.000000 0.000000 0.000000 19 H 0.679018 0.000139 -0.000023 0.000000 0.000000 0.000000 20 H 0.000139 0.597419 0.002467 0.000001 0.000000 0.000000 21 H -0.000023 0.002467 0.588432 0.002248 0.000099 0.000019 22 N 0.000000 0.000001 0.002248 6.836905 0.491768 -0.037087 23 C 0.000000 0.000000 0.000099 0.491768 4.865701 0.434501 24 C 0.000000 0.000000 0.000019 -0.037087 0.434501 4.865701 25 N 0.000000 0.000000 -0.000099 -0.036112 -0.037087 0.491768 26 H 0.000000 0.000000 -0.000001 0.003866 -0.058549 0.363778 27 H 0.000000 0.000000 -0.000032 -0.052176 0.363778 -0.058549 28 H 0.000000 0.000003 0.000023 -0.000099 0.000019 0.000099 29 H -0.000004 -0.000127 0.000003 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000098 0.000000 0.000000 -0.006392 0.366046 2 C 0.003696 -0.000001 0.000000 -0.041828 -0.032667 3 C -0.068595 -0.000218 0.000028 0.339349 -0.003430 4 C 0.381723 0.005159 0.000688 -0.033986 0.000045 5 C -0.064714 0.000688 0.005159 0.006089 0.000001 6 C 0.007634 0.000028 -0.000218 -0.000048 -0.000162 7 C 0.000077 0.000000 -0.000001 0.004736 0.004742 8 C 0.000001 0.000000 0.000000 -0.000155 0.004652 9 C 0.000001 0.000000 0.000000 0.000068 -0.033968 10 H 0.000000 0.000000 0.000000 0.000001 -0.004656 11 H 0.000000 0.000000 0.000000 -0.000002 0.000134 12 C 0.000000 0.000000 0.000000 -0.000010 0.000152 13 N 0.000000 0.000000 0.000000 0.000006 0.003695 14 C 0.000001 0.000000 0.000000 0.000169 -0.037605 15 H 0.000000 0.000000 0.000000 0.000238 -0.002687 16 H 0.000000 0.000000 0.000000 -0.000023 0.000139 17 H 0.000000 0.000000 0.000000 0.000000 -0.000170 18 H 0.000000 0.000000 0.000000 0.000000 0.000015 19 H 0.000000 0.000000 0.000000 0.000000 -0.000004 20 H 0.000000 0.000000 0.000000 0.000003 -0.000127 21 H -0.000099 -0.000001 -0.000032 0.000023 0.000003 22 N -0.036112 0.003866 -0.052176 -0.000099 0.000000 23 C -0.037087 -0.058549 0.363778 0.000019 0.000000 24 C 0.491768 0.363778 -0.058549 0.000099 0.000000 25 N 6.836905 -0.052176 0.003866 0.002248 0.000001 26 H -0.052176 0.592445 0.001675 -0.000032 0.000000 27 H 0.003866 0.001675 0.592445 -0.000001 0.000000 28 H 0.002248 -0.000032 -0.000001 0.588432 0.002467 29 H 0.000001 0.000000 0.000000 0.002467 0.597419 Mulliken charges: 1 1 C -0.213348 2 C 0.186077 3 C -0.252423 4 C 0.279294 5 C 0.279294 6 C -0.252423 7 C 0.186077 8 C -0.213348 9 C -0.278091 10 H 0.148817 11 H 0.133537 12 C -0.107389 13 N -0.565323 14 C -0.107389 15 H 0.145775 16 H 0.114192 17 H 0.301415 18 H 0.145775 19 H 0.114192 20 H 0.135965 21 H 0.138628 22 N -0.469041 23 C 0.028756 24 C 0.028756 25 N -0.469041 26 H 0.143336 27 H 0.143336 28 H 0.138628 29 H 0.135965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077382 2 C 0.186077 3 C -0.113795 4 C 0.279294 5 C 0.279294 6 C -0.113795 7 C 0.186077 8 C -0.077382 9 C 0.004263 12 C 0.152577 13 N -0.263908 14 C 0.152577 22 N -0.469041 23 C 0.172092 24 C 0.172092 25 N -0.469041 APT charges: 1 1 C 0.114849 2 C 0.029557 3 C -0.028862 4 C 0.071579 5 C 0.071579 6 C -0.028862 7 C 0.029557 8 C 0.114849 9 C 0.057440 10 H -0.031114 11 H -0.049236 12 C 0.355332 13 N -0.495014 14 C 0.355332 15 H -0.048103 16 H -0.131773 17 H 0.103348 18 H -0.048103 19 H -0.131773 20 H -0.056422 21 H 0.032489 22 N -0.216800 23 C 0.095832 24 C 0.095832 25 N -0.216800 26 H -0.010391 27 H -0.010391 28 H 0.032489 29 H -0.056422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058428 2 C 0.029557 3 C 0.003627 4 C 0.071579 5 C 0.071579 6 C 0.003627 7 C 0.029557 8 C 0.058428 9 C -0.022909 12 C 0.175457 13 N -0.391666 14 C 0.175457 22 N -0.216800 23 C 0.085440 24 C 0.085440 25 N -0.216800 Electronic spatial extent (au): = 3508.7929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0407 Y= -2.6857 Z= 0.0000 Tot= 2.6860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.6989 YY= -79.8849 ZZ= -93.7509 XY= -0.9749 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2541 YY= 8.5600 ZZ= -5.3060 XY= -0.9749 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2419 YYY= 28.0249 ZZZ= 0.0000 XYY= 18.7419 XXY= -13.6124 XXZ= 0.0000 XZZ= 1.0693 YZZ= -24.3354 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.4557 YYYY= -3193.7886 ZZZZ= -788.6202 XXXY= -38.0272 XXXZ= 0.0000 YYYX= -15.1841 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -635.4203 XXZZ= -195.4864 YYZZ= -768.5932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0031 N-N= 1.059776613413D+03 E-N=-3.667745753324D+03 KE= 6.611426301503D+02 Symmetry A' KE= 3.783916686636D+02 Symmetry A" KE= 2.827509614867D+02 Exact polarizability: 86.337 11.642 233.878 0.000 0.000 140.374 Approx polarizability: 131.721 27.000 351.396 0.000 0.000 254.397 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -25.7908 -4.4546 -0.0089 -0.0005 0.0008 0.0688 Low frequencies --- 73.4459 94.1507 181.3088 Diagonal vibrational polarizability: 15.5756704 7.1529674 3.2647895 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 -- 73.4443 94.0707 181.3087 Red. masses -- 4.6029 5.2003 5.2053 Frc consts -- 0.0146 0.0271 0.1008 IR Inten -- 1.1445 0.0007 0.1745 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 6 -0.15 -0.02 0.00 -0.09 0.03 -0.03 0.16 -0.06 0.00 7 6 -0.15 -0.02 0.00 0.00 0.01 -0.04 -0.06 -0.02 0.00 8 6 -0.02 -0.03 0.00 0.09 0.00 -0.05 -0.10 -0.01 0.00 9 6 0.05 -0.13 0.00 0.00 0.00 -0.12 -0.08 -0.03 0.00 10 1 0.00 -0.25 0.00 0.00 0.00 -0.21 -0.09 -0.06 0.00 11 1 0.18 -0.13 0.00 0.00 0.00 -0.12 -0.04 -0.03 0.00 12 6 0.07 0.13 0.00 0.12 0.03 0.09 -0.03 0.10 0.02 13 7 0.04 0.24 0.00 0.00 0.00 0.17 -0.06 0.27 0.00 14 6 0.07 0.13 0.00 -0.12 -0.03 0.09 -0.03 0.10 -0.02 15 1 0.02 0.21 0.00 -0.21 -0.05 0.16 -0.08 0.12 0.01 16 1 0.21 0.10 -0.01 -0.16 -0.03 0.04 0.08 0.06 -0.10 17 1 0.11 0.35 0.00 0.00 0.00 0.24 0.03 0.42 0.00 18 1 0.02 0.21 0.00 0.21 0.05 0.16 -0.08 0.12 -0.01 19 1 0.21 0.10 0.01 0.16 0.03 0.04 0.08 0.06 0.10 20 1 -0.01 -0.09 0.00 0.19 -0.03 -0.10 -0.09 -0.02 0.00 21 1 -0.12 -0.02 0.00 -0.15 0.05 -0.03 0.20 -0.07 0.00 22 7 0.04 -0.05 0.00 -0.26 0.05 0.00 0.08 -0.06 0.00 23 6 0.19 -0.06 0.00 -0.15 0.03 0.01 -0.17 -0.03 0.00 24 6 0.19 -0.06 0.00 0.15 -0.03 0.01 -0.17 -0.03 0.00 25 7 0.04 -0.05 0.00 0.26 -0.05 0.00 0.08 -0.06 0.00 26 1 0.30 -0.08 0.00 0.30 -0.06 0.03 -0.36 0.00 0.00 27 1 0.30 -0.08 0.00 -0.30 0.06 0.03 -0.36 0.00 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 -- 211.7427 233.7299 270.3259 Red. masses -- 2.9157 4.6119 2.4301 Frc consts -- 0.0770 0.1484 0.1046 IR Inten -- 0.5579 0.0964 4.6827 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 0.03 -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 6 -0.07 -0.01 0.06 -0.25 0.06 -0.09 0.00 -0.01 0.00 7 6 -0.03 0.02 0.09 -0.11 0.02 -0.10 0.09 -0.02 0.00 8 6 0.01 0.07 0.02 -0.04 -0.03 -0.01 0.02 -0.01 0.00 9 6 0.00 0.00 -0.03 0.00 0.00 0.03 -0.09 0.13 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.35 0.00 11 1 0.00 0.00 -0.07 0.00 0.00 0.06 -0.32 0.14 0.00 12 6 0.07 0.19 -0.05 0.01 0.01 0.08 -0.01 -0.08 0.08 13 7 0.00 0.00 0.03 0.00 0.00 0.10 0.04 0.19 0.00 14 6 -0.07 -0.19 -0.05 -0.01 -0.01 0.08 -0.01 -0.08 -0.08 15 1 -0.07 -0.43 0.05 -0.03 0.00 0.10 -0.04 -0.30 0.04 16 1 -0.19 -0.21 -0.28 -0.03 0.00 0.09 -0.04 -0.13 -0.37 17 1 0.00 0.00 0.00 0.00 0.00 0.08 0.11 0.31 0.00 18 1 0.07 0.43 0.05 0.03 0.00 0.10 -0.04 -0.30 -0.04 19 1 0.19 0.21 -0.28 0.03 0.00 0.09 -0.04 -0.13 0.37 20 1 0.03 0.11 0.00 -0.01 -0.16 -0.01 0.05 0.01 -0.01 21 1 -0.11 -0.04 0.06 -0.38 0.09 -0.09 -0.03 -0.01 0.00 22 7 0.03 -0.06 -0.03 0.12 0.06 0.01 -0.05 -0.02 0.00 23 6 0.04 -0.03 -0.09 0.14 0.02 0.08 0.04 -0.03 0.00 24 6 -0.04 0.03 -0.09 -0.14 -0.02 0.08 0.04 -0.03 0.00 25 7 -0.03 0.06 -0.03 -0.12 -0.06 0.01 -0.05 -0.02 0.00 26 1 -0.09 0.06 -0.12 -0.33 -0.02 0.13 0.09 -0.03 0.00 27 1 0.09 -0.06 -0.12 0.33 0.02 0.13 0.09 -0.03 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 -- 324.0176 354.8680 389.1861 Red. masses -- 3.5206 3.4411 4.1066 Frc consts -- 0.2178 0.2553 0.3665 IR Inten -- 0.4397 0.0151 11.8027 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 6 -0.11 0.03 0.10 0.05 -0.04 -0.03 0.20 -0.02 0.02 7 6 0.01 0.00 0.03 0.08 0.02 0.00 0.04 -0.03 0.00 8 6 0.06 0.02 -0.08 0.01 0.09 0.00 -0.04 -0.03 -0.02 9 6 0.00 0.00 -0.16 -0.04 0.17 0.00 0.06 -0.15 0.00 10 1 0.00 0.00 -0.19 0.02 0.33 0.00 -0.03 -0.39 0.00 11 1 0.00 0.00 -0.19 -0.20 0.18 0.00 0.31 -0.16 0.00 12 6 -0.01 -0.13 0.00 0.00 0.14 -0.06 -0.05 -0.01 -0.03 13 7 0.00 0.00 -0.04 -0.02 -0.04 0.00 -0.14 0.06 0.00 14 6 0.01 0.13 0.00 0.00 0.14 0.06 -0.05 -0.01 0.03 15 1 -0.04 0.36 -0.06 0.01 0.34 -0.03 -0.02 0.01 0.00 16 1 0.16 0.13 0.18 0.07 0.17 0.29 0.00 -0.02 0.04 17 1 0.00 0.00 0.02 -0.08 -0.14 0.00 -0.01 0.28 0.00 18 1 0.04 -0.36 -0.06 0.01 0.34 0.03 -0.02 0.01 0.00 19 1 -0.16 -0.13 0.18 0.07 0.17 -0.29 0.00 -0.02 -0.04 20 1 0.11 0.10 -0.12 0.00 0.14 0.00 -0.09 -0.01 0.01 21 1 -0.15 0.10 0.10 0.05 -0.04 -0.03 0.35 -0.04 0.02 22 7 0.00 -0.11 0.03 -0.09 -0.10 -0.01 -0.19 0.07 0.01 23 6 0.05 -0.06 -0.09 0.03 -0.13 0.00 0.12 0.04 0.00 24 6 -0.05 0.06 -0.09 0.03 -0.13 0.00 0.12 0.04 0.00 25 7 0.00 0.11 0.03 -0.09 -0.10 0.01 -0.19 0.07 -0.01 26 1 -0.14 0.12 -0.17 0.09 -0.13 -0.02 0.23 0.02 0.01 27 1 0.14 -0.12 -0.17 0.09 -0.13 0.02 0.23 0.02 -0.01 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 -- 422.7397 448.6789 472.8815 Red. masses -- 3.7188 3.3220 4.8711 Frc consts -- 0.3916 0.3940 0.6418 IR Inten -- 2.1485 1.0711 1.7198 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 6 -0.02 -0.01 0.03 -0.10 0.02 -0.01 -0.07 -0.10 0.02 7 6 0.03 0.06 0.16 0.18 -0.01 0.00 0.10 -0.07 0.12 8 6 0.02 0.16 0.01 0.02 0.05 -0.05 0.15 -0.12 0.08 9 6 0.00 0.00 -0.12 0.14 -0.03 0.00 0.00 0.00 0.06 10 1 0.00 0.00 -0.03 0.06 -0.26 0.00 0.00 0.00 -0.20 11 1 0.00 0.00 -0.31 0.37 -0.04 0.00 0.00 0.00 0.24 12 6 -0.08 0.00 0.05 -0.06 -0.02 -0.07 0.14 -0.10 -0.14 13 7 0.00 0.00 0.00 -0.22 0.07 0.00 0.00 0.00 -0.11 14 6 0.08 0.00 0.05 -0.06 -0.02 0.07 -0.14 0.10 -0.14 15 1 0.03 0.20 0.00 0.04 -0.04 0.00 -0.08 0.00 -0.15 16 1 0.27 -0.01 0.17 -0.06 -0.02 0.06 -0.22 0.11 -0.19 17 1 0.00 0.00 -0.06 0.03 0.50 0.00 0.00 0.00 0.11 18 1 -0.03 -0.20 0.00 0.04 -0.04 0.00 0.08 0.00 -0.15 19 1 -0.27 0.01 0.17 -0.06 -0.02 -0.06 0.22 -0.11 -0.19 20 1 0.07 0.32 -0.03 -0.08 0.13 0.00 0.06 -0.02 0.11 21 1 -0.05 -0.22 0.02 -0.36 0.05 -0.01 -0.08 -0.25 0.01 22 7 0.01 0.11 -0.08 0.05 -0.03 -0.01 -0.02 0.05 -0.01 23 6 0.02 0.06 0.02 -0.03 -0.03 0.00 0.08 0.01 0.07 24 6 -0.02 -0.06 0.02 -0.03 -0.03 0.00 -0.08 -0.01 0.07 25 7 -0.01 -0.11 -0.08 0.05 -0.03 0.01 0.02 -0.05 -0.01 26 1 -0.05 -0.11 0.11 -0.06 -0.02 -0.01 -0.22 -0.01 0.11 27 1 0.05 0.11 0.11 -0.06 -0.02 0.01 0.22 0.01 0.11 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 -- 494.4215 506.2386 574.9799 Red. masses -- 2.3576 4.5668 2.5548 Frc consts -- 0.3396 0.6896 0.4976 IR Inten -- 0.7359 0.5339 57.1234 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 6 0.05 0.03 -0.04 -0.09 0.03 -0.01 0.00 0.02 0.00 7 6 -0.07 0.09 0.00 -0.01 0.03 0.00 -0.15 0.03 -0.01 8 6 0.02 0.11 0.01 -0.01 0.04 0.02 0.07 0.00 -0.05 9 6 0.13 -0.01 0.00 0.02 -0.03 0.00 0.08 0.11 0.00 10 1 0.02 -0.30 0.00 -0.03 -0.18 0.00 0.16 0.34 0.00 11 1 0.43 -0.02 0.00 0.18 -0.04 0.00 -0.18 0.12 0.00 12 6 -0.05 -0.02 0.05 -0.02 0.01 0.04 0.06 -0.07 -0.04 13 7 0.04 0.01 0.00 0.09 0.00 0.00 -0.13 -0.06 0.00 14 6 -0.05 -0.02 -0.05 -0.02 0.01 -0.04 0.06 -0.07 0.04 15 1 0.00 -0.29 0.04 -0.04 -0.11 0.02 0.16 -0.08 -0.03 16 1 -0.25 -0.01 -0.25 -0.10 0.01 -0.14 0.01 -0.05 0.10 17 1 -0.09 -0.22 0.00 -0.08 -0.30 0.00 0.28 0.67 0.00 18 1 0.00 -0.29 -0.04 -0.04 -0.11 -0.02 0.16 -0.08 0.03 19 1 -0.25 -0.01 0.25 -0.10 0.01 0.14 0.01 -0.05 -0.10 20 1 0.02 0.09 0.01 0.02 0.03 0.01 0.01 -0.06 -0.02 21 1 0.22 0.02 -0.04 -0.46 0.08 -0.01 0.15 0.01 0.00 22 7 0.02 -0.06 -0.03 -0.21 0.01 -0.01 -0.04 0.00 -0.02 23 6 -0.02 -0.09 0.00 0.08 -0.04 0.00 0.01 -0.03 0.00 24 6 -0.02 -0.09 0.00 0.08 -0.04 0.00 0.01 -0.03 0.00 25 7 0.02 -0.06 0.03 -0.21 0.01 0.01 -0.04 0.00 0.02 26 1 0.01 -0.07 -0.03 -0.08 -0.01 -0.01 -0.04 -0.01 -0.02 27 1 0.01 -0.07 0.03 -0.08 -0.01 0.01 -0.04 -0.01 0.02 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 -- 586.4920 611.3081 625.5703 Red. masses -- 3.5297 8.7242 5.9368 Frc consts -- 0.7153 1.9209 1.3689 IR Inten -- 0.1837 1.4786 0.2357 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 6 -0.11 -0.04 0.01 -0.01 -0.11 -0.20 0.00 -0.23 -0.11 7 6 -0.07 -0.02 0.05 -0.04 0.02 -0.04 -0.03 -0.09 0.03 8 6 0.02 -0.03 -0.01 0.03 0.06 -0.01 -0.06 0.03 -0.05 9 6 0.00 0.00 -0.04 0.09 0.07 0.00 0.00 0.00 -0.13 10 1 0.00 0.00 -0.10 0.08 0.04 0.00 0.00 0.00 -0.04 11 1 0.00 0.00 0.03 0.11 0.07 0.00 0.00 0.00 -0.19 12 6 0.04 -0.04 -0.02 -0.02 0.01 0.00 -0.07 0.05 0.05 13 7 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.03 14 6 -0.04 0.04 -0.02 -0.02 0.01 0.00 0.07 -0.05 0.05 15 1 -0.05 0.07 -0.03 0.03 -0.10 0.01 0.05 -0.04 0.06 16 1 -0.03 0.04 0.00 -0.11 0.02 -0.06 0.08 -0.06 0.05 17 1 0.00 0.00 0.05 -0.04 -0.03 0.00 0.00 0.00 -0.10 18 1 0.05 -0.07 -0.03 0.03 -0.10 -0.01 -0.05 0.04 0.06 19 1 0.03 -0.04 0.00 -0.11 0.02 0.06 -0.08 0.06 0.05 20 1 0.04 0.00 -0.02 0.00 0.04 0.01 0.03 0.13 -0.11 21 1 -0.24 -0.09 0.01 0.04 -0.16 -0.20 0.01 -0.37 -0.12 22 7 0.14 -0.02 0.00 -0.01 -0.02 0.41 -0.05 -0.13 0.09 23 6 -0.19 0.01 0.03 0.03 0.21 0.05 0.02 -0.16 0.15 24 6 0.19 -0.01 0.03 0.03 0.21 -0.05 -0.02 0.16 0.15 25 7 -0.14 0.02 0.00 -0.01 -0.02 -0.41 0.05 0.13 0.09 26 1 0.55 -0.06 0.03 -0.01 0.03 0.27 -0.09 0.23 0.05 27 1 -0.55 0.06 0.03 -0.01 0.03 -0.27 0.09 -0.23 0.05 28 1 0.24 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 -- 692.2468 730.3449 758.1351 Red. masses -- 2.4130 6.2881 4.3944 Frc consts -- 0.6813 1.9762 1.4881 IR Inten -- 32.9311 0.0993 22.3954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.11 0.12 0.12 -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 6 0.01 0.04 -0.11 0.09 -0.08 0.15 0.00 0.00 -0.29 7 6 0.04 0.08 -0.01 -0.32 -0.04 0.09 0.01 0.05 -0.08 8 6 -0.03 0.01 0.11 -0.12 -0.12 -0.14 0.00 -0.10 -0.04 9 6 -0.14 -0.08 0.00 0.00 0.00 -0.10 0.04 -0.02 0.00 10 1 -0.21 -0.27 0.00 0.00 0.00 -0.04 0.12 0.19 0.00 11 1 0.08 -0.09 0.00 0.00 0.00 0.15 -0.20 -0.02 0.00 12 6 0.04 -0.02 0.08 0.06 -0.06 -0.01 -0.01 -0.04 -0.08 13 7 0.00 -0.11 0.00 0.00 0.00 0.04 -0.01 0.09 0.00 14 6 0.04 -0.02 -0.08 -0.06 0.06 -0.01 -0.01 -0.04 0.08 15 1 -0.05 0.13 -0.09 -0.10 0.04 0.03 0.00 0.01 0.06 16 1 0.05 0.00 0.07 -0.16 0.08 0.01 0.14 -0.07 0.05 17 1 0.43 0.65 0.00 0.00 0.00 0.10 -0.30 -0.42 0.00 18 1 -0.05 0.13 0.09 0.10 -0.04 0.03 0.00 0.01 -0.06 19 1 0.05 0.00 -0.07 0.16 -0.08 0.01 0.14 -0.07 -0.05 20 1 0.11 0.01 0.04 -0.07 -0.15 -0.17 -0.13 -0.15 0.03 21 1 -0.04 0.07 -0.11 0.20 -0.20 0.15 0.01 -0.04 -0.30 22 7 0.00 -0.01 0.00 -0.07 0.08 -0.05 0.01 0.05 -0.12 23 6 0.00 -0.02 0.01 0.08 0.06 -0.01 0.00 0.01 0.00 24 6 0.00 -0.02 -0.01 -0.08 -0.06 -0.01 0.00 0.01 0.00 25 7 0.00 -0.01 0.00 0.07 -0.08 -0.05 0.01 0.05 0.12 26 1 0.01 -0.02 -0.01 -0.17 -0.09 0.06 0.00 0.06 -0.09 27 1 0.01 -0.02 0.01 0.17 0.09 0.06 0.00 0.06 0.09 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 -- 796.7857 807.7895 817.7097 Red. masses -- 4.6464 3.9291 4.1871 Frc consts -- 1.7380 1.5106 1.6495 IR Inten -- 0.3148 3.7194 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 0.17 -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 6 -0.04 -0.05 0.10 0.03 0.17 0.02 0.01 0.00 0.00 7 6 0.22 -0.12 0.01 0.02 0.09 -0.04 -0.07 0.01 0.00 8 6 -0.13 -0.13 -0.12 -0.06 -0.04 -0.09 0.01 0.00 0.00 9 6 0.00 0.00 -0.10 -0.10 -0.06 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.06 -0.11 -0.08 0.00 0.00 0.00 -0.01 11 1 0.00 0.00 0.02 -0.12 -0.07 0.00 0.00 0.00 0.00 12 6 -0.11 0.01 0.06 0.05 -0.09 -0.13 0.00 0.00 0.00 13 7 0.00 0.00 0.07 0.06 0.07 0.00 0.00 0.00 -0.01 14 6 0.11 -0.01 0.06 0.05 -0.09 0.13 0.00 0.00 0.00 15 1 0.17 -0.33 0.16 0.08 -0.05 0.10 -0.01 0.03 -0.01 16 1 -0.23 0.02 -0.12 0.19 -0.11 0.09 0.03 -0.01 0.02 17 1 0.00 0.00 -0.13 -0.06 -0.18 0.00 0.00 0.00 0.00 18 1 -0.17 0.33 0.16 0.08 -0.05 -0.10 0.01 -0.03 -0.01 19 1 0.23 -0.02 -0.12 0.19 -0.11 -0.09 -0.03 0.01 0.02 20 1 -0.05 0.00 -0.17 -0.15 0.00 -0.05 0.00 -0.02 0.01 21 1 -0.19 -0.03 0.10 0.03 0.47 0.03 0.58 -0.08 0.00 22 7 0.06 0.04 -0.03 -0.01 -0.08 0.11 0.14 -0.02 0.00 23 6 -0.03 0.07 -0.02 -0.01 -0.08 0.02 -0.13 0.02 0.00 24 6 0.03 -0.07 -0.02 -0.01 -0.08 -0.02 0.13 -0.02 0.00 25 7 -0.06 -0.04 -0.03 -0.01 -0.08 -0.11 -0.14 0.02 0.00 26 1 0.05 -0.10 0.04 0.00 -0.11 0.03 0.14 -0.02 0.00 27 1 -0.05 0.10 0.04 0.00 -0.11 -0.03 -0.14 0.02 0.00 28 1 0.19 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 -- 836.8987 866.9521 868.2855 Red. masses -- 2.9185 2.5963 1.2427 Frc consts -- 1.2044 1.1497 0.5520 IR Inten -- 2.9916 0.0226 1.0204 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 6 -0.01 0.08 0.02 0.01 0.01 0.00 -0.05 0.00 0.00 7 6 0.01 0.04 -0.01 0.06 0.03 0.02 0.02 0.00 0.01 8 6 0.08 -0.12 0.13 -0.12 0.09 -0.10 0.01 0.01 0.00 9 6 0.12 -0.02 0.00 0.00 0.00 0.13 -0.04 -0.02 0.00 10 1 0.25 0.31 0.00 0.00 0.00 0.54 -0.05 -0.05 0.00 11 1 -0.20 -0.01 0.00 0.00 0.00 0.12 0.00 -0.02 0.00 12 6 -0.08 0.04 0.10 0.10 -0.06 -0.06 0.00 -0.01 -0.01 13 7 -0.12 0.02 0.00 0.00 0.00 0.09 0.00 0.01 0.00 14 6 -0.08 0.04 -0.10 -0.10 0.06 -0.06 0.00 -0.01 0.01 15 1 -0.15 0.18 -0.11 -0.26 0.14 0.02 0.01 0.00 0.00 16 1 0.04 0.03 -0.01 -0.13 0.07 0.02 0.02 -0.01 0.02 17 1 -0.24 -0.19 0.00 0.00 0.00 0.26 -0.02 -0.03 0.00 18 1 -0.15 0.18 0.11 0.26 -0.14 0.02 0.01 0.00 0.00 19 1 0.04 0.03 0.01 0.13 -0.07 0.02 0.02 -0.01 -0.02 20 1 0.07 -0.31 0.15 -0.22 0.26 -0.06 0.04 0.09 -0.02 21 1 0.13 0.22 0.02 -0.12 -0.01 -0.01 0.35 -0.08 0.00 22 7 -0.01 -0.03 0.05 0.01 -0.02 -0.01 0.00 0.00 0.00 23 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.07 -0.01 0.00 24 6 0.00 -0.04 -0.01 0.01 0.04 0.02 0.07 -0.01 0.00 25 7 -0.01 -0.03 -0.05 -0.01 0.02 -0.01 0.00 0.00 0.00 26 1 -0.08 -0.04 0.01 0.00 0.05 0.00 -0.58 0.08 0.00 27 1 -0.08 -0.04 -0.01 0.00 -0.05 0.00 -0.58 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 -- 900.7756 911.7998 919.1066 Red. masses -- 1.9846 1.7441 1.5028 Frc consts -- 0.9488 0.8543 0.7480 IR Inten -- 11.0276 14.7545 0.0112 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 0.01 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 6 0.05 -0.01 0.01 0.09 0.00 -0.01 -0.12 0.02 0.00 7 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 0.03 -0.01 0.00 8 6 -0.09 -0.02 0.06 0.01 0.00 -0.09 -0.01 0.00 -0.02 9 6 0.13 0.12 0.00 -0.02 -0.03 0.00 0.00 0.00 0.02 10 1 0.09 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.08 11 1 0.22 0.12 0.00 -0.07 -0.03 0.00 0.00 0.00 0.02 12 6 -0.02 -0.03 -0.04 0.03 0.05 0.07 -0.01 -0.01 0.00 13 7 0.11 -0.01 0.00 -0.06 -0.03 0.00 0.00 0.00 0.01 14 6 -0.02 -0.03 0.04 0.03 0.05 -0.07 0.01 0.01 0.00 15 1 -0.17 0.07 0.10 0.13 -0.06 -0.10 -0.01 -0.02 0.02 16 1 0.02 -0.03 0.06 -0.04 0.04 -0.11 -0.03 0.01 -0.02 17 1 0.24 0.21 0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 18 1 -0.17 0.07 -0.10 0.13 -0.06 0.10 0.01 0.02 0.02 19 1 0.02 -0.03 -0.06 -0.04 0.04 0.11 0.03 -0.01 -0.02 20 1 -0.31 -0.17 0.19 0.12 -0.10 -0.14 -0.02 0.05 -0.02 21 1 -0.25 0.04 0.01 -0.47 0.13 -0.01 0.67 -0.10 0.00 22 7 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 23 6 0.04 0.00 0.00 0.04 -0.01 0.00 0.03 0.00 0.00 24 6 0.04 0.00 0.00 0.04 -0.01 0.00 -0.03 0.00 0.00 25 7 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 26 1 -0.31 0.04 0.00 -0.35 0.04 -0.01 0.06 -0.01 0.00 27 1 -0.31 0.04 0.00 -0.35 0.04 0.01 -0.06 0.01 0.00 28 1 -0.25 0.04 -0.01 -0.47 0.13 0.01 -0.67 0.10 0.00 29 1 -0.31 -0.17 -0.19 0.12 -0.10 0.14 0.02 -0.05 -0.02 31 32 33 A' A" A" Frequencies -- 945.2960 951.6550 967.5438 Red. masses -- 2.3882 6.0868 2.0540 Frc consts -- 1.2574 3.2479 1.1329 IR Inten -- 8.6733 18.8733 0.5084 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 0.01 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 6 -0.06 0.02 -0.01 -0.02 -0.14 -0.12 -0.01 -0.03 0.05 7 6 0.04 -0.04 -0.08 -0.01 -0.06 0.00 0.02 -0.05 -0.03 8 6 -0.08 -0.03 -0.12 -0.01 0.05 0.00 0.07 0.00 -0.09 9 6 0.03 0.15 0.00 0.00 0.00 0.03 0.00 0.00 0.13 10 1 -0.13 -0.28 0.00 0.00 0.00 0.11 0.00 0.00 0.05 11 1 0.44 0.13 0.00 0.00 0.00 -0.03 0.00 0.00 0.49 12 6 0.02 0.02 0.12 0.03 0.02 -0.02 0.00 0.13 0.00 13 7 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 14 6 0.02 0.02 -0.12 -0.03 -0.02 -0.02 0.00 -0.13 0.00 15 1 0.01 0.11 -0.15 -0.10 0.13 -0.04 -0.13 0.28 -0.08 16 1 0.15 0.00 -0.06 0.08 -0.02 0.07 0.29 -0.13 0.25 17 1 0.01 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 -0.19 18 1 0.01 0.11 0.15 0.10 -0.13 -0.04 0.13 -0.28 -0.08 19 1 0.15 0.00 0.06 -0.08 0.02 0.07 -0.29 0.13 0.25 20 1 -0.04 -0.28 -0.12 -0.03 0.17 0.00 0.13 -0.07 -0.12 21 1 0.34 0.08 -0.01 -0.04 -0.27 -0.12 -0.02 -0.03 0.06 22 7 0.00 0.00 0.00 0.01 0.05 0.25 0.00 0.01 -0.03 23 6 -0.01 0.00 0.01 0.04 0.26 -0.20 0.00 0.00 0.01 24 6 -0.01 0.00 -0.01 -0.04 -0.26 -0.20 0.00 0.00 0.01 25 7 0.00 0.00 0.00 -0.01 -0.05 0.25 0.00 -0.01 -0.03 26 1 0.09 -0.01 -0.02 -0.02 -0.26 -0.22 0.00 -0.02 0.05 27 1 0.09 -0.01 0.02 0.02 0.26 -0.22 0.00 0.02 0.05 28 1 0.34 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 -- 978.5875 989.2212 1041.4817 Red. masses -- 1.4472 1.7401 1.6855 Frc consts -- 0.8165 1.0032 1.0771 IR Inten -- 0.0022 5.3798 0.0000 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 6 0.01 0.00 0.00 0.02 -0.02 0.02 0.01 0.03 -0.04 7 6 0.00 0.00 0.00 -0.04 0.02 0.03 -0.03 0.07 0.05 8 6 0.00 0.00 0.00 0.03 0.01 0.05 0.06 -0.01 -0.07 9 6 0.00 0.00 0.00 -0.04 0.10 0.00 0.00 0.00 0.06 10 1 0.00 0.00 0.00 -0.18 -0.27 0.00 0.00 0.00 0.24 11 1 0.00 0.00 0.00 0.36 0.09 0.00 0.00 0.00 0.50 12 6 0.00 0.00 0.00 0.03 -0.10 0.02 -0.06 -0.05 0.04 13 7 0.00 0.00 0.00 -0.07 0.08 0.00 0.00 0.00 -0.03 14 6 0.00 0.00 0.00 0.03 -0.10 -0.02 0.06 0.05 0.04 15 1 0.00 0.00 0.00 0.02 0.20 -0.15 0.10 -0.22 0.12 16 1 0.00 0.00 0.00 0.33 -0.13 0.15 -0.11 0.04 -0.21 17 1 0.00 0.00 0.00 -0.28 -0.29 0.00 0.00 0.00 -0.09 18 1 0.00 0.00 0.00 0.02 0.20 0.15 -0.10 0.22 0.12 19 1 0.00 0.00 0.00 0.33 -0.13 -0.15 0.11 -0.04 -0.21 20 1 0.00 0.00 0.00 0.09 0.11 0.02 0.33 0.13 -0.22 21 1 -0.05 0.01 0.00 -0.16 -0.08 0.01 -0.04 -0.05 -0.04 22 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 23 6 0.13 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 24 6 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 25 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 26 1 0.68 -0.09 0.00 -0.02 0.00 0.01 0.00 0.04 -0.07 27 1 -0.68 0.09 0.00 -0.02 0.00 -0.01 0.00 -0.04 -0.07 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 -- 1057.9927 1063.5057 1080.4998 Red. masses -- 1.7800 2.6012 2.1784 Frc consts -- 1.1739 1.7335 1.4984 IR Inten -- 0.4230 21.2715 10.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.04 0.00 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 6 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 -0.06 0.05 7 6 0.03 0.03 0.04 0.00 0.00 0.01 -0.04 -0.11 -0.10 8 6 -0.10 0.02 0.04 0.00 0.00 0.00 0.04 0.08 0.03 9 6 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.05 10 1 0.12 0.17 0.00 0.01 0.01 0.00 0.00 0.00 0.53 11 1 -0.19 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.39 12 6 0.11 0.01 0.04 0.00 0.00 0.00 0.02 -0.05 0.03 13 7 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 14 6 0.11 0.01 -0.04 0.00 0.00 0.00 -0.02 0.05 0.03 15 1 0.35 -0.15 -0.15 0.01 0.00 0.00 0.09 -0.15 0.04 16 1 0.13 -0.03 -0.16 0.00 0.00 -0.01 -0.01 0.01 -0.18 17 1 -0.16 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.03 18 1 0.35 -0.15 0.15 0.01 0.00 0.00 -0.09 0.15 0.04 19 1 0.13 -0.03 0.16 0.00 0.00 0.01 0.01 -0.01 -0.18 20 1 -0.37 0.08 0.18 -0.01 0.00 0.00 0.29 0.19 -0.11 21 1 0.04 -0.11 0.01 -0.04 -0.26 0.00 0.00 0.11 0.06 22 7 0.00 0.00 0.00 0.01 0.05 0.08 0.00 0.02 -0.06 23 6 0.00 0.00 -0.01 -0.01 -0.10 0.21 0.00 0.02 0.02 24 6 0.00 0.00 0.01 -0.01 -0.10 -0.21 0.00 -0.02 0.02 25 7 0.00 0.00 0.00 0.01 0.05 -0.08 0.00 -0.02 -0.06 26 1 0.00 -0.01 0.03 0.01 0.11 -0.59 -0.01 -0.08 0.13 27 1 0.00 -0.01 -0.03 0.01 0.11 0.59 0.01 0.08 0.13 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 -0.01 0.00 0.00 -0.29 -0.19 -0.11 40 41 42 A' A" A" Frequencies -- 1120.7413 1123.4059 1166.6110 Red. masses -- 1.9609 2.0346 1.3145 Frc consts -- 1.4512 1.5129 1.0540 IR Inten -- 5.2550 5.0062 1.1170 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 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.04 7 6 0.00 0.03 0.03 -0.03 -0.04 -0.03 -0.01 -0.02 0.01 8 6 -0.04 0.04 -0.09 0.06 0.03 -0.01 -0.04 -0.03 0.05 9 6 0.11 -0.10 0.00 0.00 0.00 0.03 0.00 0.00 -0.06 10 1 0.25 0.28 0.00 0.00 0.00 -0.46 0.00 0.00 -0.09 11 1 -0.31 -0.08 0.00 0.00 0.00 0.29 0.00 0.00 0.40 12 6 -0.06 -0.07 0.09 -0.11 -0.04 -0.08 0.02 0.02 -0.01 13 7 0.07 0.01 0.00 0.00 0.00 0.16 0.00 0.00 0.01 14 6 -0.06 -0.07 -0.09 0.11 0.04 -0.08 -0.02 -0.02 -0.01 15 1 -0.17 0.28 -0.17 -0.15 -0.05 0.16 0.12 0.05 -0.14 16 1 0.23 -0.08 0.14 0.19 -0.02 -0.29 -0.08 0.02 0.20 17 1 0.11 0.07 0.00 0.00 0.00 0.20 0.00 0.00 0.05 18 1 -0.17 0.28 0.17 0.15 0.05 0.16 -0.12 -0.05 -0.14 19 1 0.23 -0.08 -0.14 -0.19 0.02 -0.29 0.08 -0.02 0.20 20 1 0.01 0.29 -0.14 -0.20 0.21 0.12 0.14 0.46 -0.08 21 1 -0.02 -0.11 0.00 -0.01 0.09 0.01 0.05 0.27 -0.04 22 7 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.03 23 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 24 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 25 7 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.03 26 1 0.00 -0.01 0.03 -0.01 -0.04 0.06 -0.01 -0.05 0.07 27 1 0.00 -0.01 -0.03 0.01 0.04 0.06 0.01 0.05 0.07 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 -0.21 0.12 -0.14 -0.46 -0.08 43 44 45 A' A" A" Frequencies -- 1171.8383 1203.5569 1238.9902 Red. masses -- 1.5452 1.4590 2.5515 Frc consts -- 1.2502 1.2452 2.3077 IR Inten -- 0.1349 6.6709 4.0473 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 0.07 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 6 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.01 -0.03 -0.11 7 6 -0.02 -0.09 -0.05 0.00 0.01 0.00 0.02 0.06 0.07 8 6 0.00 0.04 0.04 0.00 -0.03 0.02 -0.01 0.00 -0.02 9 6 0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 10 1 0.04 0.06 0.00 0.00 0.00 0.33 0.00 0.00 0.16 11 1 -0.02 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.02 12 6 0.01 -0.01 0.01 -0.03 0.02 -0.09 0.00 0.00 -0.01 13 7 0.00 0.01 0.00 0.00 0.00 0.12 0.00 0.00 0.01 14 6 0.01 -0.01 -0.01 0.03 -0.02 -0.09 0.00 0.00 -0.01 15 1 0.03 0.03 -0.05 0.27 0.02 -0.27 0.00 0.01 -0.01 16 1 0.01 -0.01 0.02 0.18 -0.03 0.03 0.08 -0.02 -0.06 17 1 -0.02 -0.02 0.00 0.00 0.00 0.50 0.00 0.00 0.11 18 1 0.03 0.03 0.05 -0.27 -0.02 -0.27 0.00 -0.01 -0.01 19 1 0.01 -0.01 -0.02 -0.18 0.03 0.03 -0.08 0.02 -0.06 20 1 -0.03 0.30 0.04 0.27 -0.13 -0.12 0.05 -0.34 -0.02 21 1 0.08 0.55 -0.01 0.00 -0.06 0.01 -0.02 -0.19 -0.12 22 7 0.01 0.05 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.11 23 6 0.00 -0.01 0.02 0.00 -0.01 0.00 0.01 0.04 0.01 24 6 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.04 0.01 25 7 0.01 0.05 0.02 0.00 0.00 0.02 0.00 0.02 -0.11 26 1 0.02 0.12 -0.23 0.01 0.05 -0.07 -0.03 -0.27 0.40 27 1 0.02 0.12 0.23 -0.01 -0.05 -0.07 0.03 0.27 0.40 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 -- 1239.1949 1251.3781 1260.3741 Red. masses -- 5.3500 1.3154 1.3255 Frc consts -- 4.8404 1.2136 1.2406 IR Inten -- 10.0659 9.5559 1.3973 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 6 -0.01 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 -0.02 -0.10 -0.19 0.02 -0.01 0.02 -0.01 -0.01 0.01 8 6 0.01 0.10 0.07 -0.07 0.00 0.04 -0.01 -0.06 0.00 9 6 0.00 -0.05 0.00 0.00 0.00 -0.06 0.02 0.04 0.00 10 1 0.05 0.08 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 11 1 -0.11 -0.05 0.00 0.00 0.00 0.21 0.09 0.04 0.00 12 6 0.01 -0.04 0.01 0.04 -0.01 0.02 0.02 0.05 -0.01 13 7 0.01 0.04 0.00 0.00 0.00 -0.04 -0.04 -0.06 0.00 14 6 0.01 -0.04 -0.01 -0.04 0.01 0.02 0.02 0.05 0.01 15 1 0.13 0.06 -0.15 -0.23 0.04 0.14 -0.24 -0.04 0.24 16 1 -0.14 0.03 0.17 0.40 -0.12 -0.31 0.26 -0.07 -0.33 17 1 -0.03 -0.04 0.00 0.00 0.00 0.11 0.00 0.03 0.00 18 1 0.13 0.06 0.15 0.23 -0.04 0.14 -0.24 -0.04 -0.24 19 1 -0.14 0.03 -0.17 -0.40 0.12 -0.31 0.26 -0.07 0.33 20 1 -0.09 0.12 0.12 0.16 -0.16 -0.07 0.05 0.41 -0.06 21 1 0.01 0.07 -0.03 0.05 0.23 0.01 -0.01 0.02 -0.02 22 7 -0.02 -0.18 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 23 6 0.01 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.01 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 25 7 -0.02 -0.18 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 26 1 -0.03 -0.20 0.35 0.00 0.01 -0.03 -0.01 -0.06 0.08 27 1 -0.03 -0.20 -0.35 0.00 -0.01 -0.03 -0.01 -0.06 -0.08 28 1 0.01 0.07 0.03 -0.05 -0.23 0.01 -0.01 0.02 0.02 29 1 -0.09 0.12 -0.12 -0.16 0.16 -0.07 0.05 0.41 0.06 49 50 51 A" A" A' Frequencies -- 1261.3552 1297.6778 1323.5880 Red. masses -- 1.4606 1.4596 1.6486 Frc consts -- 1.3692 1.4482 1.7017 IR Inten -- 5.1460 3.6507 0.4918 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 6 0.00 -0.01 -0.02 0.00 0.02 -0.03 0.01 0.03 -0.02 7 6 -0.01 0.00 0.08 -0.01 0.00 0.01 -0.01 -0.02 0.03 8 6 0.05 -0.02 -0.04 0.01 -0.10 0.04 0.07 -0.10 -0.03 9 6 0.00 0.00 0.03 0.00 0.00 -0.01 -0.04 0.04 0.00 10 1 0.00 0.00 0.21 0.00 0.00 0.36 -0.09 -0.11 0.00 11 1 0.00 0.00 -0.34 0.00 0.00 -0.37 0.12 0.03 0.00 12 6 -0.03 0.01 -0.02 -0.04 0.03 -0.04 -0.06 0.03 0.03 13 7 0.00 0.00 0.03 0.00 0.00 0.02 0.06 0.01 0.00 14 6 0.03 -0.01 -0.02 0.04 -0.03 -0.04 -0.06 0.03 -0.03 15 1 -0.04 0.03 0.01 -0.38 0.16 0.19 0.26 -0.03 -0.24 16 1 -0.10 0.03 0.06 0.04 -0.02 -0.04 -0.15 0.07 0.13 17 1 0.00 0.00 -0.11 0.00 0.00 -0.29 0.09 0.07 0.00 18 1 0.04 -0.03 0.01 0.38 -0.16 0.19 0.26 -0.03 0.24 19 1 0.10 -0.03 0.06 -0.04 0.02 -0.04 -0.15 0.07 -0.13 20 1 -0.07 -0.12 0.03 0.09 0.25 -0.03 -0.33 0.34 0.14 21 1 0.07 0.59 0.00 -0.03 -0.14 -0.04 -0.02 -0.01 -0.02 22 7 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.02 0.02 23 6 0.00 0.03 -0.01 0.00 -0.02 0.00 0.00 -0.03 -0.01 24 6 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 -0.03 0.01 25 7 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.02 26 1 -0.01 -0.06 0.05 0.01 0.05 -0.05 -0.01 -0.11 0.13 27 1 0.01 0.06 0.05 -0.01 -0.05 -0.05 -0.01 -0.11 -0.13 28 1 -0.07 -0.59 0.00 0.03 0.14 -0.04 -0.02 -0.01 0.02 29 1 0.07 0.12 0.03 -0.09 -0.25 -0.03 -0.33 0.34 -0.14 52 53 54 A' A" A' Frequencies -- 1331.5930 1342.2728 1353.8367 Red. masses -- 1.5815 1.3557 3.2198 Frc consts -- 1.6521 1.4391 3.4770 IR Inten -- 7.9877 0.4360 4.5110 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.05 0.06 0.00 0.00 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 6 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 7 6 -0.01 0.02 -0.03 0.00 0.01 0.01 -0.01 -0.08 -0.05 8 6 0.11 0.05 -0.05 -0.06 0.00 0.00 0.01 0.08 0.01 9 6 -0.07 -0.04 0.00 0.00 0.00 0.15 -0.01 -0.03 0.00 10 1 -0.08 -0.06 0.00 0.00 0.00 -0.66 0.01 0.04 0.00 11 1 -0.05 -0.05 0.00 0.00 0.00 -0.39 -0.04 -0.03 0.00 12 6 -0.03 0.01 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.00 13 7 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 14 6 -0.03 0.01 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.00 15 1 -0.18 0.07 0.08 -0.08 0.04 0.03 -0.16 0.06 0.11 16 1 0.26 -0.07 -0.17 -0.09 0.03 0.02 0.07 -0.03 -0.07 17 1 0.03 0.03 0.00 0.00 0.00 0.07 -0.04 -0.03 0.00 18 1 -0.18 0.07 -0.08 0.08 -0.04 0.03 -0.16 0.06 -0.11 19 1 0.26 -0.07 0.17 0.09 -0.03 0.02 0.07 -0.03 0.07 20 1 -0.46 -0.14 0.27 0.34 0.00 -0.22 -0.03 -0.12 0.05 21 1 -0.02 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.22 -0.06 22 7 0.00 -0.02 -0.02 0.00 0.00 0.00 0.02 0.17 0.06 23 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 -0.17 -0.07 24 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 -0.17 0.07 25 7 0.00 -0.02 0.02 0.00 0.00 0.00 0.02 0.17 -0.06 26 1 0.01 0.09 -0.11 0.00 -0.02 0.03 -0.05 -0.36 0.39 27 1 0.01 0.09 0.11 0.00 0.02 0.03 -0.05 -0.36 -0.39 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 -- 1373.5396 1392.0414 1393.2741 Red. masses -- 1.6514 1.8830 2.8791 Frc consts -- 1.8356 2.1499 3.2929 IR Inten -- 5.7215 4.2263 25.0205 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 6 0.00 0.00 -0.05 -0.01 -0.06 -0.06 0.00 0.04 0.03 7 6 -0.01 -0.02 0.04 0.00 -0.05 0.04 0.00 -0.05 0.09 8 6 0.02 -0.06 -0.07 0.00 0.06 0.00 0.01 0.06 -0.02 9 6 0.00 0.00 0.08 0.00 0.00 -0.02 -0.01 -0.01 0.00 10 1 0.00 0.00 -0.13 0.00 0.00 -0.01 -0.01 0.00 0.00 11 1 0.00 0.00 -0.34 0.00 0.00 0.13 -0.03 -0.01 0.00 12 6 0.05 0.00 0.07 -0.02 -0.01 -0.02 0.02 -0.01 0.01 13 7 0.00 0.00 -0.03 0.00 0.00 0.01 -0.02 0.00 0.00 14 6 -0.05 0.00 0.07 0.02 0.01 -0.02 0.02 -0.01 -0.01 15 1 0.25 -0.08 -0.12 -0.05 0.00 0.03 -0.14 0.06 0.08 16 1 0.34 -0.11 -0.17 -0.15 0.05 0.08 0.00 -0.01 -0.02 17 1 0.00 0.00 0.20 0.00 0.00 -0.03 -0.03 -0.03 0.00 18 1 -0.25 0.08 -0.12 0.05 0.00 0.03 -0.14 0.06 -0.08 19 1 -0.34 0.11 -0.17 0.15 -0.05 0.08 0.00 -0.01 0.02 20 1 -0.23 0.25 0.03 0.07 -0.24 -0.01 -0.06 -0.23 0.05 21 1 0.00 0.03 -0.06 0.02 0.13 -0.06 0.06 0.39 0.04 22 7 0.00 0.03 -0.01 0.01 0.09 -0.03 0.00 0.01 0.02 23 6 0.00 -0.02 0.01 0.00 -0.03 0.03 0.00 0.01 0.09 24 6 0.00 0.02 0.01 0.00 0.03 0.03 0.00 0.01 -0.09 25 7 0.00 -0.03 -0.01 -0.01 -0.09 -0.03 0.00 0.01 -0.02 26 1 0.01 0.10 -0.13 0.04 0.33 -0.47 -0.03 -0.25 0.33 27 1 -0.01 -0.10 -0.13 -0.04 -0.33 -0.47 -0.03 -0.25 -0.33 28 1 0.00 -0.03 -0.06 -0.02 -0.13 -0.06 0.06 0.39 -0.04 29 1 0.23 -0.25 0.03 -0.07 0.24 -0.01 -0.06 -0.23 -0.05 58 59 60 A' A' A" Frequencies -- 1431.0151 1486.3313 1501.3699 Red. masses -- 1.4212 3.5627 2.5103 Frc consts -- 1.7147 4.6372 3.3339 IR Inten -- 14.0903 23.0898 1.1575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.03 -0.05 0.01 0.02 0.01 2 6 0.00 0.00 0.01 -0.02 -0.14 0.13 -0.01 -0.09 -0.04 3 6 0.00 0.02 0.00 0.03 0.22 -0.03 0.00 -0.02 0.04 4 6 0.00 -0.01 0.00 -0.01 -0.07 0.11 0.03 0.19 0.01 5 6 0.00 -0.01 0.00 -0.01 -0.07 -0.11 -0.03 -0.19 0.01 6 6 0.00 0.02 0.00 0.03 0.22 0.03 0.00 0.02 0.04 7 6 0.00 0.00 -0.01 -0.02 -0.14 -0.13 0.01 0.09 -0.04 8 6 0.00 -0.02 -0.03 0.00 0.03 0.05 -0.01 -0.02 0.01 9 6 0.00 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 10 1 -0.03 -0.08 0.00 0.08 0.21 0.00 0.00 0.00 -0.04 11 1 -0.08 0.00 0.00 0.20 -0.01 0.00 0.00 0.00 -0.02 12 6 0.11 -0.03 0.05 -0.02 0.01 -0.01 0.04 -0.02 -0.01 13 7 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.09 14 6 0.11 -0.03 -0.05 -0.02 0.01 0.01 -0.04 0.02 -0.01 15 1 -0.34 0.18 0.18 0.08 -0.01 -0.05 0.12 0.03 -0.13 16 1 -0.44 0.11 0.12 0.08 -0.03 -0.05 0.10 -0.02 -0.12 17 1 -0.11 -0.08 0.00 0.02 0.01 0.00 0.00 0.00 -0.61 18 1 -0.34 0.18 -0.18 0.08 -0.01 0.05 -0.12 -0.03 -0.13 19 1 -0.44 0.11 -0.12 0.08 -0.03 0.05 -0.10 0.02 -0.12 20 1 -0.17 0.14 0.04 0.05 0.11 0.02 0.04 0.06 -0.03 21 1 -0.01 -0.08 0.00 -0.06 -0.47 0.01 -0.01 -0.11 0.05 22 7 0.00 -0.01 0.00 -0.01 -0.04 0.02 0.01 0.06 -0.04 23 6 0.00 0.01 -0.01 0.00 0.02 -0.06 0.01 0.07 0.05 24 6 0.00 0.01 0.01 0.00 0.02 0.06 -0.01 -0.07 0.05 25 7 0.00 -0.01 0.00 -0.01 -0.04 -0.02 -0.01 -0.06 -0.04 26 1 0.01 0.05 -0.06 0.03 0.19 -0.21 0.02 0.17 -0.37 27 1 0.01 0.05 0.06 0.03 0.19 0.21 -0.02 -0.17 -0.37 28 1 -0.01 -0.08 0.00 -0.06 -0.47 -0.01 0.01 0.11 0.05 29 1 -0.17 0.14 -0.04 0.05 0.11 -0.02 -0.04 -0.06 -0.03 61 62 63 A" A' A' Frequencies -- 1502.2472 1525.7695 1526.8874 Red. masses -- 1.6055 1.8014 1.6976 Frc consts -- 2.1348 2.4708 2.3318 IR Inten -- 7.0591 32.4075 12.0505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 -0.10 0.01 0.05 0.07 3 6 0.00 -0.01 0.02 0.00 -0.01 0.05 0.00 -0.01 -0.04 4 6 0.01 0.08 0.00 0.01 0.07 0.01 -0.01 -0.06 -0.03 5 6 -0.01 -0.08 0.00 0.01 0.07 -0.01 -0.01 -0.06 0.03 6 6 0.00 0.01 0.02 0.00 -0.01 -0.05 0.00 -0.01 0.04 7 6 0.00 0.04 -0.02 0.00 -0.04 0.10 0.01 0.05 -0.07 8 6 0.01 -0.03 0.00 0.00 0.02 -0.02 -0.01 -0.02 0.00 9 6 0.00 0.00 -0.01 -0.06 -0.04 0.00 -0.06 -0.04 0.00 10 1 0.00 0.00 0.06 0.16 0.53 0.00 0.17 0.53 0.00 11 1 0.00 0.00 -0.01 0.56 -0.04 0.00 0.55 -0.05 0.00 12 6 -0.05 0.04 0.02 0.01 0.00 0.03 0.01 0.01 0.03 13 7 0.00 0.00 -0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 14 6 0.05 -0.04 0.02 0.01 0.00 -0.03 0.01 0.01 -0.03 15 1 -0.16 0.05 0.14 -0.07 -0.14 0.10 -0.05 -0.16 0.10 16 1 -0.13 0.00 0.06 0.05 0.02 0.18 0.03 0.03 0.20 17 1 0.00 0.00 0.84 -0.02 -0.01 0.00 -0.02 -0.01 0.00 18 1 0.16 -0.05 0.14 -0.07 -0.14 -0.10 -0.05 -0.16 -0.10 19 1 0.13 0.00 0.06 0.05 0.02 -0.18 0.03 0.03 -0.20 20 1 -0.07 0.09 0.03 -0.03 -0.09 0.01 -0.03 0.08 0.00 21 1 -0.01 -0.05 0.03 0.02 0.11 -0.05 -0.01 -0.06 0.04 22 7 0.00 0.02 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 23 6 0.00 0.03 0.02 0.00 -0.02 -0.09 0.00 0.02 0.10 24 6 0.00 -0.03 0.02 0.00 -0.02 0.09 0.00 0.02 -0.10 25 7 0.00 -0.02 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 26 1 0.01 0.08 -0.17 0.02 0.16 -0.19 -0.02 -0.16 0.19 27 1 -0.01 -0.08 -0.17 0.02 0.16 0.19 -0.02 -0.16 -0.19 28 1 0.01 0.05 0.03 0.02 0.11 0.05 -0.01 -0.06 -0.04 29 1 0.07 -0.09 0.03 -0.03 -0.09 -0.01 -0.03 0.08 0.00 64 65 66 A" A' A" Frequencies -- 1530.5255 1546.0210 1610.7452 Red. masses -- 1.0892 1.1029 6.6633 Frc consts -- 1.5033 1.5532 10.1858 IR Inten -- 0.5196 2.9030 0.0011 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 0.03 5 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.16 0.03 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.04 0.01 7 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 8 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.09 -0.28 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.03 -0.30 0.03 0.00 0.00 0.00 0.01 12 6 -0.02 0.03 0.04 -0.01 0.02 0.05 0.00 0.00 0.00 13 7 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.02 -0.03 0.04 -0.01 0.02 -0.05 0.00 0.00 0.00 15 1 0.06 0.44 -0.21 -0.07 -0.40 0.20 0.00 0.00 0.00 16 1 -0.27 -0.03 -0.42 0.20 0.05 0.40 -0.01 0.00 0.01 17 1 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 18 1 -0.06 -0.44 -0.21 -0.07 -0.40 -0.20 0.00 0.00 0.00 19 1 0.27 0.03 -0.42 0.20 0.05 -0.40 0.01 0.00 0.01 20 1 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.01 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.09 0.01 22 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.28 0.09 23 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.29 -0.19 24 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.29 -0.19 25 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.28 0.09 26 1 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.11 0.49 27 1 0.00 0.01 0.02 0.00 0.01 0.01 0.01 0.11 0.49 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 -- 1625.3136 1694.1788 2926.4878 Red. masses -- 7.4416 7.6817 1.0740 Frc consts -- 11.5821 12.9904 5.4194 IR Inten -- 0.6084 1.3028 54.6370 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 -0.15 -0.05 -0.36 -0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.25 0.02 0.14 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 -0.25 -0.02 -0.14 -0.02 0.00 0.00 0.00 6 6 -0.02 -0.18 0.15 0.05 0.36 -0.08 0.00 0.00 0.00 7 6 0.03 0.20 -0.23 -0.05 -0.34 0.12 0.00 0.00 0.00 8 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 0.00 0.00 9 6 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.02 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.02 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.05 0.01 13 7 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 0.00 -0.01 -0.05 0.01 15 1 0.01 0.01 -0.01 0.00 0.02 0.00 -0.04 -0.05 -0.06 16 1 -0.04 0.01 0.00 -0.06 0.01 0.00 0.13 0.68 -0.10 17 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 18 1 0.01 0.01 0.01 0.00 -0.02 0.00 0.04 0.05 -0.06 19 1 -0.04 0.01 0.00 0.06 -0.01 0.00 -0.13 -0.68 -0.10 20 1 0.00 0.14 -0.01 -0.02 -0.12 0.02 0.01 0.00 0.02 21 1 0.03 0.26 0.19 -0.05 -0.38 -0.12 0.00 0.00 0.00 22 7 0.01 0.07 0.11 -0.01 -0.04 -0.02 0.00 0.00 0.00 23 6 -0.01 -0.10 -0.22 0.01 0.07 0.03 0.00 0.00 0.00 24 6 -0.01 -0.10 0.22 -0.01 -0.07 0.03 0.00 0.00 0.00 25 7 0.01 0.07 -0.11 0.01 0.04 -0.02 0.00 0.00 0.00 26 1 0.03 0.19 -0.22 0.00 0.00 -0.10 0.00 0.00 0.00 27 1 0.03 0.19 0.22 0.00 0.00 -0.10 0.00 0.00 0.00 28 1 0.03 0.26 -0.19 0.05 0.38 -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 -- 2932.6008 3060.2422 3071.0350 Red. masses -- 1.0729 1.0600 1.0879 Frc consts -- 5.4363 5.8486 6.0450 IR Inten -- 189.0829 32.9950 29.6959 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 6 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 0.01 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.62 -0.25 0.00 0.00 0.00 0.00 11 1 0.00 -0.05 0.00 0.00 0.70 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.03 0.03 -0.04 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.04 15 1 -0.04 -0.04 -0.05 -0.04 -0.03 -0.06 0.39 0.24 0.52 16 1 0.14 0.68 -0.11 0.00 0.02 0.00 0.00 0.07 -0.02 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.04 -0.04 0.05 -0.04 -0.03 0.06 -0.39 -0.24 0.52 19 1 0.14 0.68 0.11 0.00 0.02 0.00 0.00 -0.07 -0.02 20 1 -0.01 0.00 -0.02 -0.07 -0.01 -0.13 -0.05 -0.01 -0.09 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 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 -- 3072.4381 3093.7036 3095.1873 Red. masses -- 1.0888 1.0860 1.0880 Frc consts -- 6.0559 6.1242 6.1413 IR Inten -- 38.7230 59.9473 28.5508 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 6 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 -0.01 -0.03 0.00 -0.05 -0.03 0.00 -0.05 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.11 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 11 1 0.00 0.08 0.00 0.00 0.00 0.00 0.01 0.25 0.00 12 6 -0.03 -0.03 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 15 1 0.38 0.24 0.52 0.06 0.04 0.08 -0.06 -0.04 -0.08 16 1 0.00 0.06 -0.02 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.24 -0.52 -0.06 -0.04 0.08 -0.06 -0.04 0.08 19 1 0.00 0.06 0.02 0.00 0.01 0.00 0.00 0.02 0.00 20 1 0.04 0.01 0.09 0.32 0.05 0.61 0.31 0.05 0.59 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 22 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 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 -0.09 -0.32 -0.05 0.61 0.31 0.05 -0.59 76 77 78 A' A" A' Frequencies -- 3105.3851 3160.4533 3178.9841 Red. masses -- 1.1068 1.0872 1.0953 Frc consts -- 6.2883 6.3982 6.5215 IR Inten -- 36.9125 9.1370 69.3694 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 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.68 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.66 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 7 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 1 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 0.01 0.10 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 7 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 0.01 0.05 -0.03 0.01 0.05 -0.04 24 6 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.01 0.05 0.04 25 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.08 0.60 0.36 -0.08 -0.60 -0.36 27 1 0.00 0.00 0.00 -0.08 -0.60 0.36 -0.08 -0.60 0.36 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 -- 3202.5344 3204.0966 3528.3663 Red. masses -- 1.0915 1.0915 1.0750 Frc consts -- 6.5958 6.6019 7.8850 IR Inten -- 11.5797 0.6111 0.1660 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 6 0.00 0.00 -0.06 0.00 0.00 -0.06 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 6 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 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.87 -0.49 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 -0.02 0.70 0.00 -0.02 0.70 0.00 0.00 0.00 22 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 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 6 and mass 12.00000 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 6 and mass 12.00000 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 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 7 and mass 14.00307 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 -- 1269.650440 5057.926883 5577.095971 X -0.000548 0.000000 1.000000 Y 1.000000 0.000000 0.000548 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) 0.06822 0.01712 0.01553 Rotational constants (GHZ): 1.42145 0.35681 0.32360 Zero-point vibrational energy 635909.7 (Joules/Mol) 151.98607 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.67 135.35 260.86 304.65 336.28 (Kelvin) 388.94 466.19 510.58 559.95 608.23 645.55 680.37 711.36 728.36 827.27 843.83 879.53 900.06 995.99 1050.80 1090.79 1146.40 1162.23 1176.50 1204.11 1247.35 1249.27 1296.01 1311.87 1322.39 1360.07 1369.22 1392.08 1407.97 1423.27 1498.46 1522.21 1530.15 1554.60 1612.49 1616.33 1678.49 1686.01 1731.65 1782.63 1782.92 1800.45 1813.39 1814.81 1867.07 1904.35 1915.86 1931.23 1947.87 1976.21 2002.83 2004.61 2058.91 2138.50 2160.13 2161.40 2195.24 2196.85 2202.08 2224.38 2317.50 2338.46 2437.54 4210.56 4219.35 4403.00 4418.53 4420.55 4451.14 4453.28 4467.95 4547.18 4573.84 4607.73 4609.97 5076.53 Zero-point correction= 0.242205 (Hartree/Particle) Thermal correction to Energy= 0.253125 Thermal correction to Enthalpy= 0.254069 Thermal correction to Gibbs Free Energy= 0.205532 Sum of electronic and zero-point Energies= -667.216052 Sum of electronic and thermal Energies= -667.205132 Sum of electronic and thermal Enthalpies= -667.204188 Sum of electronic and thermal Free Energies= -667.252726 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.838 47.016 102.157 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.945 Rotational 0.889 2.981 31.949 Vibrational 157.061 41.054 28.262 Vibration 1 0.599 1.967 4.059 Vibration 2 0.603 1.953 3.574 Vibration 3 0.630 1.865 2.315 Vibration 4 0.643 1.823 2.029 Vibration 5 0.654 1.789 1.850 Vibration 6 0.674 1.728 1.594 Vibration 7 0.709 1.627 1.290 Vibration 8 0.731 1.565 1.145 Vibration 9 0.757 1.493 1.003 Vibration 10 0.785 1.421 0.883 Vibration 11 0.808 1.364 0.800 Vibration 12 0.830 1.310 0.730 Vibration 13 0.850 1.262 0.672 Vibration 14 0.861 1.236 0.643 Vibration 15 0.931 1.085 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 0.289908D-94 -94.537739 -217.681189 Total V=0 0.739084D+17 16.868694 38.841603 Vib (Bot) 0.112243-108 -108.949839 -250.866276 Vib (Bot) 1 0.280681D+01 0.448213 1.032049 Vib (Bot) 2 0.218406D+01 0.339265 0.781186 Vib (Bot) 3 0.110728D+01 0.044258 0.101908 Vib (Bot) 4 0.937350D+00 -0.028098 -0.064698 Vib (Bot) 5 0.841291D+00 -0.075054 -0.172818 Vib (Bot) 6 0.714802D+00 -0.145814 -0.335750 Vib (Bot) 7 0.578762D+00 -0.237500 -0.546864 Vib (Bot) 8 0.518260D+00 -0.285452 -0.657278 Vib (Bot) 9 0.461567D+00 -0.335765 -0.773127 Vib (Bot) 10 0.414489D+00 -0.382487 -0.880708 Vib (Bot) 11 0.382614D+00 -0.417239 -0.960728 Vib (Bot) 12 0.355828D+00 -0.448760 -1.033309 Vib (Bot) 13 0.334057D+00 -0.476179 -1.096443 Vib (Bot) 14 0.322854D+00 -0.490994 -1.130556 Vib (Bot) 15 0.266353D+00 -0.574543 -1.322933 Vib (Bot) 16 0.258128D+00 -0.588164 -1.354298 Vib (Bot) 17 0.241418D+00 -0.617231 -1.421227 Vib (V=0) 0.286150D+03 2.456594 5.656516 Vib (V=0) 1 0.335100D+01 0.525174 1.209258 Vib (V=0) 2 0.274056D+01 0.437840 1.008164 Vib (V=0) 3 0.171494D+01 0.234248 0.539377 Vib (V=0) 4 0.156237D+01 0.193783 0.446202 Vib (V=0) 5 0.147866D+01 0.169868 0.391135 Vib (V=0) 6 0.137232D+01 0.137455 0.316503 Vib (V=0) 7 0.126483D+01 0.102032 0.234938 Vib (V=0) 8 0.122013D+01 0.086408 0.198961 Vib (V=0) 9 0.118047D+01 0.072056 0.165916 Vib (V=0) 10 0.114946D+01 0.060495 0.139294 Vib (V=0) 11 0.112960D+01 0.052924 0.121862 Vib (V=0) 12 0.111369D+01 0.046764 0.107677 Vib (V=0) 13 0.110133D+01 0.041916 0.096516 Vib (V=0) 14 0.109518D+01 0.039484 0.090915 Vib (V=0) 15 0.106652D+01 0.027969 0.064400 Vib (V=0) 16 0.106270D+01 0.026410 0.060812 Vib (V=0) 17 0.105523D+01 0.023348 0.053761 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.120565D+09 8.081221 18.607700 Rotational 0.214229D+07 6.330879 14.577387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023475 0.000009261 -0.000049137 2 6 -0.000225417 -0.000019751 0.000006054 3 6 0.000121551 -0.000000793 0.000067695 4 6 0.000149962 -0.000001605 -0.000018774 5 6 -0.000127359 0.000001191 0.000081376 6 6 -0.000050250 0.000000939 0.000129738 7 6 0.000176884 -0.000023806 -0.000139229 8 6 -0.000049282 0.000009994 -0.000022862 9 6 0.000008738 -0.000048446 0.000025547 10 1 -0.000000763 0.000002042 -0.000002170 11 1 0.000008305 0.000014745 0.000022586 12 6 0.000078890 0.000051222 0.000018895 13 7 -0.000030561 -0.000056400 -0.000083051 14 6 -0.000047690 0.000052498 0.000064607 15 1 -0.000013968 0.000017267 -0.000001782 16 1 0.000017074 -0.000000227 -0.000009866 17 1 0.000012223 -0.000007356 0.000034051 18 1 0.000009912 0.000017026 -0.000010406 19 1 -0.000019439 0.000000141 0.000003320 20 1 0.000011079 0.000006105 0.000001203 21 1 0.000004919 -0.000000978 -0.000018228 22 7 0.000120698 -0.000007243 -0.000034670 23 6 -0.000252283 -0.000000392 0.000031898 24 6 0.000214403 -0.000005096 -0.000136637 25 7 -0.000115108 -0.000004866 0.000050487 26 1 -0.000005697 -0.000005454 -0.000002335 27 1 0.000002793 -0.000005540 -0.000005401 28 1 -0.000015446 -0.000000772 -0.000010874 29 1 -0.000007643 0.000006294 0.000007964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252283 RMS 0.000067088 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 0.000172684 RMS 0.000026300 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 --- 0.00566 0.00874 0.00948 0.01017 0.01217 Eigenvalues --- 0.01283 0.01460 0.01719 0.01763 0.02136 Eigenvalues --- 0.02255 0.02392 0.02564 0.02830 0.03037 Eigenvalues --- 0.03059 0.03376 0.03584 0.03643 0.04042 Eigenvalues --- 0.04073 0.04371 0.04696 0.04764 0.05422 Eigenvalues --- 0.05478 0.06080 0.06882 0.06956 0.07148 Eigenvalues --- 0.08231 0.08525 0.08923 0.09292 0.09403 Eigenvalues --- 0.10632 0.11243 0.11531 0.12371 0.13240 Eigenvalues --- 0.13478 0.16300 0.18523 0.18781 0.19574 Eigenvalues --- 0.19794 0.20488 0.21719 0.22193 0.22845 Eigenvalues --- 0.22929 0.23281 0.24323 0.24436 0.24713 Eigenvalues --- 0.26114 0.28296 0.29168 0.29935 0.31719 Eigenvalues --- 0.31777 0.33433 0.33817 0.33888 0.33938 Eigenvalues --- 0.34136 0.34214 0.35146 0.35189 0.35715 Eigenvalues --- 0.35826 0.36317 0.37000 0.40253 0.42919 Eigenvalues --- 0.44461 0.45237 0.50080 0.51610 0.55721 Eigenvalues --- 0.59710 Angle between quadratic step and forces= 64.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025751 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 8.40D-09 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87145 0.00001 0.00000 0.00009 0.00009 2.87154 R2 2.92658 0.00000 0.00000 0.00005 0.00005 2.92662 R3 2.92771 0.00002 0.00000 0.00007 0.00007 2.92777 R4 2.06865 -0.00001 0.00000 -0.00004 -0.00004 2.06861 R5 2.58743 0.00010 0.00000 0.00031 0.00031 2.58774 R6 2.70436 -0.00012 0.00000 -0.00051 -0.00051 2.70385 R7 2.69147 -0.00001 0.00000 -0.00014 -0.00014 2.69132 R8 2.05322 -0.00001 0.00000 -0.00004 -0.00004 2.05318 R9 2.71146 0.00010 0.00000 0.00035 0.00035 2.71181 R10 2.57451 -0.00007 0.00000 -0.00012 -0.00012 2.57439 R11 2.69147 -0.00001 0.00000 -0.00014 -0.00014 2.69132 R12 2.57451 -0.00007 0.00000 -0.00012 -0.00012 2.57439 R13 2.58743 0.00010 0.00000 0.00031 0.00031 2.58774 R14 2.05322 -0.00001 0.00000 -0.00004 -0.00004 2.05318 R15 2.87145 0.00001 0.00000 0.00009 0.00009 2.87154 R16 2.92658 0.00000 0.00000 0.00005 0.00005 2.92662 R17 2.92771 0.00002 0.00000 0.00007 0.00007 2.92777 R18 2.06865 -0.00001 0.00000 -0.00004 -0.00004 2.06861 R19 2.07092 0.00000 0.00000 -0.00001 -0.00001 2.07091 R20 2.07159 -0.00002 0.00000 -0.00006 -0.00006 2.07153 R21 2.76625 -0.00007 0.00000 -0.00044 -0.00044 2.76581 R22 2.07236 -0.00001 0.00000 0.00000 0.00000 2.07236 R23 2.09341 0.00001 0.00000 0.00007 0.00007 2.09348 R24 2.76625 -0.00007 0.00000 -0.00044 -0.00044 2.76581 R25 1.91956 -0.00002 0.00000 -0.00011 -0.00011 1.91945 R26 2.07236 -0.00001 0.00000 0.00000 0.00000 2.07236 R27 2.09341 0.00001 0.00000 0.00007 0.00007 2.09348 R28 2.49242 -0.00009 0.00000 -0.00027 -0.00027 2.49215 R29 2.67751 0.00017 0.00000 0.00056 0.00056 2.67807 R30 2.05869 -0.00001 0.00000 -0.00001 -0.00001 2.05868 R31 2.49242 -0.00009 0.00000 -0.00027 -0.00027 2.49215 R32 2.05869 -0.00001 0.00000 -0.00001 -0.00001 2.05868 A1 1.75779 -0.00001 0.00000 -0.00016 -0.00016 1.75763 A2 1.92860 0.00000 0.00000 0.00003 0.00003 1.92863 A3 1.98691 0.00000 0.00000 -0.00002 -0.00002 1.98689 A4 1.87626 0.00001 0.00000 0.00007 0.00007 1.87634 A5 1.99085 0.00000 0.00000 0.00004 0.00004 1.99088 A6 1.91602 0.00000 0.00000 0.00004 0.00004 1.91606 A7 2.28134 -0.00003 0.00000 -0.00021 -0.00021 2.28113 A8 1.88550 0.00001 0.00000 0.00010 0.00010 1.88560 A9 2.11634 0.00002 0.00000 0.00011 0.00011 2.11645 A10 2.07532 -0.00002 0.00000 -0.00013 -0.00013 2.07519 A11 2.14735 -0.00001 0.00000 -0.00012 -0.00012 2.14722 A12 2.06048 0.00003 0.00000 0.00025 0.00025 2.06074 A13 2.09152 0.00000 0.00000 0.00002 0.00002 2.09153 A14 2.08028 0.00001 0.00000 0.00010 0.00010 2.08038 A15 2.11137 -0.00001 0.00000 -0.00012 -0.00012 2.11125 A16 2.09152 0.00000 0.00000 0.00002 0.00002 2.09153 A17 2.11137 -0.00001 0.00000 -0.00012 -0.00012 2.11125 A18 2.08028 0.00001 0.00000 0.00010 0.00010 2.08038 A19 2.07532 -0.00002 0.00000 -0.00013 -0.00013 2.07519 A20 2.06048 0.00003 0.00000 0.00025 0.00025 2.06074 A21 2.14735 -0.00001 0.00000 -0.00012 -0.00012 2.14722 A22 2.11634 0.00002 0.00000 0.00011 0.00011 2.11645 A23 1.88550 0.00001 0.00000 0.00010 0.00010 1.88560 A24 2.28134 -0.00003 0.00000 -0.00021 -0.00021 2.28113 A25 1.75779 -0.00001 0.00000 -0.00016 -0.00016 1.75763 A26 1.92860 0.00000 0.00000 0.00003 0.00003 1.92863 A27 1.98691 0.00000 0.00000 -0.00002 -0.00002 1.98689 A28 1.87626 0.00001 0.00000 0.00007 0.00007 1.87634 A29 1.99085 0.00000 0.00000 0.00004 0.00004 1.99088 A30 1.91602 0.00000 0.00000 0.00004 0.00004 1.91606 A31 1.74439 -0.00002 0.00000 0.00000 0.00000 1.74439 A32 1.94007 0.00001 0.00000 0.00005 0.00005 1.94011 A33 1.97223 0.00000 0.00000 -0.00010 -0.00010 1.97213 A34 1.94007 0.00001 0.00000 0.00005 0.00005 1.94011 A35 1.97223 0.00000 0.00000 -0.00010 -0.00010 1.97213 A36 1.89280 0.00000 0.00000 0.00009 0.00009 1.89289 A37 1.91456 0.00000 0.00000 0.00002 0.00002 1.91458 A38 1.92424 0.00002 0.00000 0.00008 0.00008 1.92433 A39 1.87973 -0.00001 0.00000 -0.00012 -0.00012 1.87962 A40 1.88317 -0.00001 0.00000 -0.00006 -0.00006 1.88310 A41 1.98678 0.00001 0.00000 0.00023 0.00023 1.98702 A42 1.87498 -0.00001 0.00000 -0.00016 -0.00016 1.87482 A43 2.01723 0.00003 0.00000 0.00056 0.00056 2.01779 A44 1.93496 0.00000 0.00000 0.00052 0.00052 1.93547 A45 1.93496 0.00000 0.00000 0.00052 0.00052 1.93547 A46 1.91456 0.00000 0.00000 0.00002 0.00002 1.91458 A47 1.92424 0.00002 0.00000 0.00008 0.00008 1.92433 A48 1.87973 -0.00001 0.00000 -0.00012 -0.00012 1.87962 A49 1.88317 -0.00001 0.00000 -0.00006 -0.00006 1.88310 A50 1.98678 0.00001 0.00000 0.00023 0.00023 1.98702 A51 1.87498 -0.00001 0.00000 -0.00016 -0.00016 1.87482 A52 2.03249 0.00003 0.00000 0.00025 0.00025 2.03274 A53 2.13932 -0.00002 0.00000 -0.00013 -0.00013 2.13919 A54 2.04709 0.00001 0.00000 0.00015 0.00015 2.04724 A55 2.09677 0.00001 0.00000 -0.00001 -0.00001 2.09676 A56 2.13932 -0.00002 0.00000 -0.00013 -0.00013 2.13919 A57 2.09677 0.00001 0.00000 -0.00001 -0.00001 2.09676 A58 2.04709 0.00001 0.00000 0.00015 0.00015 2.04724 A59 2.03249 0.00003 0.00000 0.00025 0.00025 2.03274 D1 2.64757 -0.00001 0.00000 0.00018 0.00018 2.64774 D2 -0.49246 -0.00001 0.00000 -0.00006 -0.00006 -0.49253 D3 -1.65601 0.00000 0.00000 0.00019 0.00019 -1.65582 D4 1.48714 -0.00001 0.00000 -0.00005 -0.00005 1.48709 D5 0.50945 0.00000 0.00000 0.00025 0.00025 0.50970 D6 -2.63058 -0.00001 0.00000 0.00001 0.00001 -2.63057 D7 0.77403 0.00001 0.00000 0.00009 0.00009 0.77412 D8 -1.27566 0.00000 0.00000 0.00001 0.00001 -1.27564 D9 2.87467 0.00000 0.00000 -0.00007 -0.00007 2.87460 D10 -1.24503 0.00001 0.00000 0.00010 0.00010 -1.24493 D11 2.98847 0.00001 0.00000 0.00003 0.00003 2.98850 D12 0.85561 0.00000 0.00000 -0.00005 -0.00005 0.85556 D13 2.90940 0.00000 0.00000 -0.00002 -0.00002 2.90938 D14 0.85971 0.00000 0.00000 -0.00010 -0.00010 0.85961 D15 -1.27315 -0.00001 0.00000 -0.00018 -0.00018 -1.27333 D16 -0.82303 0.00000 0.00000 -0.00029 -0.00029 -0.82332 D17 1.24841 0.00000 0.00000 -0.00031 -0.00031 1.24810 D18 -2.99400 0.00000 0.00000 -0.00052 -0.00052 -2.99452 D19 1.07985 -0.00001 0.00000 -0.00043 -0.00043 1.07942 D20 -3.13189 -0.00001 0.00000 -0.00045 -0.00045 -3.13233 D21 -1.09112 -0.00002 0.00000 -0.00066 -0.00066 -1.09177 D22 -3.02869 0.00000 0.00000 -0.00032 -0.00032 -3.02900 D23 -0.95724 0.00000 0.00000 -0.00033 -0.00033 -0.95757 D24 1.08353 -0.00001 0.00000 -0.00054 -0.00054 1.08299 D25 -3.13520 -0.00001 0.00000 -0.00026 -0.00026 -3.13547 D26 -0.00217 -0.00001 0.00000 -0.00019 -0.00019 -0.00236 D27 0.00465 0.00000 0.00000 0.00000 0.00000 0.00466 D28 3.13768 0.00000 0.00000 0.00008 0.00008 3.13776 D29 3.14021 0.00001 0.00000 0.00021 0.00021 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 -3.14021 -0.00001 0.00000 -0.00021 -0.00021 -3.14042 D33 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D34 3.13072 0.00000 0.00000 0.00005 0.00005 3.13077 D35 -3.13804 0.00000 0.00000 -0.00007 -0.00007 -3.13812 D36 -0.00274 0.00000 0.00000 -0.00002 -0.00002 -0.00276 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.13519 0.00000 0.00000 0.00005 0.00005 3.13525 D39 -3.13519 0.00000 0.00000 -0.00005 -0.00005 -3.13525 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.13941 0.00000 0.00000 -0.00011 -0.00011 -3.13951 D42 -0.00418 0.00000 0.00000 -0.00005 -0.00005 -0.00423 D43 0.00459 0.00000 0.00000 0.00000 0.00000 0.00459 D44 3.13804 0.00000 0.00000 0.00007 0.00007 3.13812 D45 -3.13072 0.00000 0.00000 -0.00005 -0.00005 -3.13077 D46 0.00274 0.00000 0.00000 0.00002 0.00002 0.00276 D47 0.00418 0.00000 0.00000 0.00005 0.00005 0.00423 D48 3.13941 0.00000 0.00000 0.00011 0.00011 3.13951 D49 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00466 D50 3.13520 0.00001 0.00000 0.00026 0.00026 3.13547 D51 -3.13768 0.00000 0.00000 -0.00008 -0.00008 -3.13776 D52 0.00217 0.00001 0.00000 0.00019 0.00019 0.00236 D53 0.49246 0.00001 0.00000 0.00006 0.00006 0.49253 D54 -1.48714 0.00001 0.00000 0.00005 0.00005 -1.48709 D55 2.63058 0.00001 0.00000 -0.00001 -0.00001 2.63057 D56 -2.64757 0.00001 0.00000 -0.00018 -0.00018 -2.64774 D57 1.65601 0.00000 0.00000 -0.00019 -0.00019 1.65582 D58 -0.50945 0.00000 0.00000 -0.00025 -0.00025 -0.50970 D59 -0.77403 -0.00001 0.00000 -0.00009 -0.00009 -0.77412 D60 1.27566 0.00000 0.00000 -0.00001 -0.00001 1.27564 D61 -2.87467 0.00000 0.00000 0.00007 0.00007 -2.87460 D62 1.24503 -0.00001 0.00000 -0.00010 -0.00010 1.24493 D63 -2.98847 -0.00001 0.00000 -0.00003 -0.00003 -2.98850 D64 -0.85561 0.00000 0.00000 0.00005 0.00005 -0.85556 D65 -2.90940 0.00000 0.00000 0.00002 0.00002 -2.90938 D66 -0.85971 0.00000 0.00000 0.00010 0.00010 -0.85961 D67 1.27315 0.00001 0.00000 0.00018 0.00018 1.27333 D68 0.82303 0.00000 0.00000 0.00029 0.00029 0.82332 D69 -1.24841 0.00000 0.00000 0.00031 0.00031 -1.24810 D70 2.99400 0.00000 0.00000 0.00052 0.00052 2.99452 D71 -1.07985 0.00001 0.00000 0.00043 0.00043 -1.07942 D72 3.13189 0.00001 0.00000 0.00045 0.00045 3.13233 D73 1.09112 0.00002 0.00000 0.00066 0.00066 1.09177 D74 3.02869 0.00000 0.00000 0.00032 0.00032 3.02900 D75 0.95724 0.00000 0.00000 0.00033 0.00033 0.95757 D76 -1.08353 0.00001 0.00000 0.00054 0.00054 -1.08299 D77 0.88156 -0.00001 0.00000 -0.00054 -0.00054 0.88102 D78 3.10216 0.00000 0.00000 0.00111 0.00111 3.10327 D79 2.97820 0.00000 0.00000 -0.00047 -0.00047 2.97774 D80 -1.08438 0.00002 0.00000 0.00119 0.00119 -1.08320 D81 -1.22581 -0.00001 0.00000 -0.00057 -0.00057 -1.22638 D82 0.99479 0.00001 0.00000 0.00109 0.00109 0.99587 D83 -0.88156 0.00001 0.00000 0.00054 0.00054 -0.88102 D84 -2.97820 0.00000 0.00000 0.00047 0.00047 -2.97774 D85 1.22581 0.00001 0.00000 0.00057 0.00057 1.22638 D86 -3.10216 0.00000 0.00000 -0.00111 -0.00111 -3.10327 D87 1.08438 -0.00002 0.00000 -0.00119 -0.00119 1.08320 D88 -0.99479 -0.00001 0.00000 -0.00109 -0.00109 -0.99587 D89 -0.00425 0.00000 0.00000 -0.00005 -0.00005 -0.00430 D90 3.13868 0.00000 0.00000 -0.00003 -0.00003 3.13865 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -3.14022 0.00000 0.00000 0.00002 0.00002 -3.14020 D93 3.14022 0.00000 0.00000 -0.00002 -0.00002 3.14020 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 0.00425 0.00000 0.00000 0.00005 0.00005 0.00430 D96 -3.13868 0.00000 0.00000 0.00003 0.00003 -3.13865 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001423 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-3.219556D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5195 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5487 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5493 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3692 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.4311 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4243 -DE/DX = 0.0 ! ! R8 R(3,28) 1.0865 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4348 -DE/DX = 0.0001 ! ! R10 R(4,25) 1.3624 -DE/DX = -0.0001 ! ! R11 R(5,6) 1.4243 -DE/DX = 0.0 ! ! R12 R(5,22) 1.3624 -DE/DX = -0.0001 ! ! R13 R(6,7) 1.3692 -DE/DX = 0.0001 ! ! R14 R(6,21) 1.0865 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5195 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5487 -DE/DX = 0.0 ! ! R17 R(8,12) 1.5493 -DE/DX = 0.0 ! ! R18 R(8,20) 1.0947 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0959 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0962 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4638 -DE/DX = -0.0001 ! ! R22 R(12,18) 1.0966 -DE/DX = 0.0 ! ! R23 R(12,19) 1.1078 -DE/DX = 0.0 ! ! R24 R(13,14) 1.4638 -DE/DX = -0.0001 ! ! R25 R(13,17) 1.0158 -DE/DX = 0.0 ! ! R26 R(14,15) 1.0966 -DE/DX = 0.0 ! ! R27 R(14,16) 1.1078 -DE/DX = 0.0 ! ! R28 R(22,23) 1.3189 -DE/DX = -0.0001 ! ! R29 R(23,24) 1.4169 -DE/DX = 0.0002 ! ! R30 R(23,27) 1.0894 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3189 -DE/DX = -0.0001 ! ! R32 R(24,26) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,9) 100.7141 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.5009 -DE/DX = 0.0 ! ! A3 A(2,1,29) 113.8416 -DE/DX = 0.0 ! ! A4 A(9,1,14) 107.5021 -DE/DX = 0.0 ! ! A5 A(9,1,29) 114.067 -DE/DX = 0.0 ! ! A6 A(14,1,29) 109.78 -DE/DX = 0.0 ! ! A7 A(1,2,3) 130.7113 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.0314 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.2572 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.9073 -DE/DX = 0.0 ! ! A11 A(2,3,28) 123.034 -DE/DX = 0.0 ! ! A12 A(4,3,28) 118.057 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.835 -DE/DX = 0.0 ! ! A14 A(3,4,25) 119.1915 -DE/DX = 0.0 ! ! A15 A(5,4,25) 120.9725 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.835 -DE/DX = 0.0 ! ! A17 A(4,5,22) 120.9725 -DE/DX = 0.0 ! ! A18 A(6,5,22) 119.1915 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9073 -DE/DX = 0.0 ! ! A20 A(5,6,21) 118.057 -DE/DX = 0.0 ! ! A21 A(7,6,21) 123.034 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.2572 -DE/DX = 0.0 ! ! A23 A(2,7,8) 108.0314 -DE/DX = 0.0 ! ! A24 A(6,7,8) 130.7113 -DE/DX = 0.0 ! ! A25 A(7,8,9) 100.7141 -DE/DX = 0.0 ! ! A26 A(7,8,12) 110.5009 -DE/DX = 0.0 ! ! A27 A(7,8,20) 113.8416 -DE/DX = 0.0 ! ! A28 A(9,8,12) 107.5021 -DE/DX = 0.0 ! ! A29 A(9,8,20) 114.067 -DE/DX = 0.0 ! ! A30 A(12,8,20) 109.78 -DE/DX = 0.0 ! ! A31 A(1,9,8) 99.9461 -DE/DX = 0.0 ! ! A32 A(1,9,10) 111.1576 -DE/DX = 0.0 ! ! A33 A(1,9,11) 113.0003 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.1576 -DE/DX = 0.0 ! ! A35 A(8,9,11) 113.0003 -DE/DX = 0.0 ! ! A36 A(10,9,11) 108.4496 -DE/DX = 0.0 ! ! A37 A(8,12,13) 109.6962 -DE/DX = 0.0 ! ! A38 A(8,12,18) 110.2511 -DE/DX = 0.0 ! ! A39 A(8,12,19) 107.7007 -DE/DX = 0.0 ! ! A40 A(13,12,18) 107.8976 -DE/DX = 0.0 ! ! A41 A(13,12,19) 113.8344 -DE/DX = 0.0 ! ! A42 A(18,12,19) 107.4285 -DE/DX = 0.0 ! ! A43 A(12,13,14) 115.5787 -DE/DX = 0.0 ! ! A44 A(12,13,17) 110.865 -DE/DX = 0.0 ! ! A45 A(14,13,17) 110.865 -DE/DX = 0.0 ! ! A46 A(1,14,13) 109.6962 -DE/DX = 0.0 ! ! A47 A(1,14,15) 110.2511 -DE/DX = 0.0 ! ! A48 A(1,14,16) 107.7007 -DE/DX = 0.0 ! ! A49 A(13,14,15) 107.8976 -DE/DX = 0.0 ! ! A50 A(13,14,16) 113.8344 -DE/DX = 0.0 ! ! A51 A(15,14,16) 107.4285 -DE/DX = 0.0 ! ! A52 A(5,22,23) 116.453 -DE/DX = 0.0 ! ! A53 A(22,23,24) 122.574 -DE/DX = 0.0 ! ! A54 A(22,23,27) 117.2896 -DE/DX = 0.0 ! ! A55 A(24,23,27) 120.1363 -DE/DX = 0.0 ! ! A56 A(23,24,25) 122.574 -DE/DX = 0.0 ! ! A57 A(23,24,26) 120.1363 -DE/DX = 0.0 ! ! A58 A(25,24,26) 117.2896 -DE/DX = 0.0 ! ! A59 A(4,25,24) 116.453 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 151.6946 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -28.216 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -94.8824 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 85.207 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 29.1894 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) -150.7211 -DE/DX = 0.0 ! ! D7 D(2,1,9,8) 44.3488 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) -73.0897 -DE/DX = 0.0 ! ! D9 D(2,1,9,11) 164.7063 -DE/DX = 0.0 ! ! D10 D(14,1,9,8) -71.3349 -DE/DX = 0.0 ! ! D11 D(14,1,9,10) 171.2267 -DE/DX = 0.0 ! ! D12 D(14,1,9,11) 49.0227 -DE/DX = 0.0 ! ! D13 D(29,1,9,8) 166.6962 -DE/DX = 0.0 ! ! D14 D(29,1,9,10) 49.2578 -DE/DX = 0.0 ! ! D15 D(29,1,9,11) -72.9462 -DE/DX = 0.0 ! ! D16 D(2,1,14,13) -47.1562 -DE/DX = 0.0 ! ! D17 D(2,1,14,15) 71.5288 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) -171.5437 -DE/DX = 0.0 ! ! D19 D(9,1,14,13) 61.8711 -DE/DX = 0.0 ! ! D20 D(9,1,14,15) -179.4439 -DE/DX = 0.0 ! ! D21 D(9,1,14,16) -62.5164 -DE/DX = 0.0 ! ! D22 D(29,1,14,13) -173.5309 -DE/DX = 0.0 ! ! D23 D(29,1,14,15) -54.8459 -DE/DX = 0.0 ! ! D24 D(29,1,14,16) 62.0817 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.6338 -DE/DX = 0.0 ! ! D26 D(1,2,3,28) -0.1244 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 0.2667 -DE/DX = 0.0 ! ! D28 D(7,2,3,28) 179.7761 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) 179.9207 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.9207 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.2628 -DE/DX = 0.0 ! ! D34 D(2,3,4,25) 179.3771 -DE/DX = 0.0 ! ! D35 D(28,3,4,5) -179.7967 -DE/DX = 0.0 ! ! D36 D(28,3,4,25) -0.1569 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,22) 179.6333 -DE/DX = 0.0 ! ! D39 D(25,4,5,6) -179.6333 -DE/DX = 0.0 ! ! D40 D(25,4,5,22) 0.0 -DE/DX = 0.0 ! ! D41 D(3,4,25,24) -179.8749 -DE/DX = 0.0 ! ! D42 D(5,4,25,24) -0.2393 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 0.2628 -DE/DX = 0.0 ! ! D44 D(4,5,6,21) 179.7967 -DE/DX = 0.0 ! ! D45 D(22,5,6,7) -179.3771 -DE/DX = 0.0 ! ! D46 D(22,5,6,21) 0.1569 -DE/DX = 0.0 ! ! D47 D(4,5,22,23) 0.2393 -DE/DX = 0.0 ! ! D48 D(6,5,22,23) 179.8749 -DE/DX = 0.0 ! ! D49 D(5,6,7,2) -0.2667 -DE/DX = 0.0 ! ! D50 D(5,6,7,8) 179.6338 -DE/DX = 0.0 ! ! D51 D(21,6,7,2) -179.7761 -DE/DX = 0.0 ! ! D52 D(21,6,7,8) 0.1244 -DE/DX = 0.0 ! ! D53 D(2,7,8,9) 28.216 -DE/DX = 0.0 ! ! D54 D(2,7,8,12) -85.207 -DE/DX = 0.0 ! ! D55 D(2,7,8,20) 150.7211 -DE/DX = 0.0 ! ! D56 D(6,7,8,9) -151.6946 -DE/DX = 0.0 ! ! D57 D(6,7,8,12) 94.8824 -DE/DX = 0.0 ! ! D58 D(6,7,8,20) -29.1894 -DE/DX = 0.0 ! ! D59 D(7,8,9,1) -44.3488 -DE/DX = 0.0 ! ! D60 D(7,8,9,10) 73.0897 -DE/DX = 0.0 ! ! D61 D(7,8,9,11) -164.7063 -DE/DX = 0.0 ! ! D62 D(12,8,9,1) 71.3349 -DE/DX = 0.0 ! ! D63 D(12,8,9,10) -171.2267 -DE/DX = 0.0 ! ! D64 D(12,8,9,11) -49.0227 -DE/DX = 0.0 ! ! D65 D(20,8,9,1) -166.6962 -DE/DX = 0.0 ! ! D66 D(20,8,9,10) -49.2578 -DE/DX = 0.0 ! ! D67 D(20,8,9,11) 72.9462 -DE/DX = 0.0 ! ! D68 D(7,8,12,13) 47.1562 -DE/DX = 0.0 ! ! D69 D(7,8,12,18) -71.5288 -DE/DX = 0.0 ! ! D70 D(7,8,12,19) 171.5437 -DE/DX = 0.0 ! ! D71 D(9,8,12,13) -61.8711 -DE/DX = 0.0 ! ! D72 D(9,8,12,18) 179.4439 -DE/DX = 0.0 ! ! D73 D(9,8,12,19) 62.5164 -DE/DX = 0.0 ! ! D74 D(20,8,12,13) 173.5309 -DE/DX = 0.0 ! ! D75 D(20,8,12,18) 54.8459 -DE/DX = 0.0 ! ! D76 D(20,8,12,19) -62.0817 -DE/DX = 0.0 ! ! D77 D(8,12,13,14) 50.5096 -DE/DX = 0.0 ! ! D78 D(8,12,13,17) 177.7404 -DE/DX = 0.0 ! ! D79 D(18,12,13,14) 170.6385 -DE/DX = 0.0 ! ! D80 D(18,12,13,17) -62.1307 -DE/DX = 0.0 ! ! D81 D(19,12,13,14) -70.2337 -DE/DX = 0.0 ! ! D82 D(19,12,13,17) 56.9971 -DE/DX = 0.0 ! ! D83 D(12,13,14,1) -50.5096 -DE/DX = 0.0 ! ! D84 D(12,13,14,15) -170.6385 -DE/DX = 0.0 ! ! D85 D(12,13,14,16) 70.2337 -DE/DX = 0.0 ! ! D86 D(17,13,14,1) -177.7404 -DE/DX = 0.0 ! ! D87 D(17,13,14,15) 62.1307 -DE/DX = 0.0 ! ! D88 D(17,13,14,16) -56.9971 -DE/DX = 0.0 ! ! D89 D(5,22,23,24) -0.2435 -DE/DX = 0.0 ! ! D90 D(5,22,23,27) 179.8331 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 156 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 10 08:27:46 2017.