Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124550/Gau-24984.inp" -scrdir="/scratch/webmo-13362/124550/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24985. 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 23-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxcycle=100) FREQ Geom=Connectivity ---------------------------------------------------------------- 1/6=100,14=-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=4,6=6,7=112,11=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; 1/6=100,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=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; 1/6=100,14=-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; --------------------------- N,N'-dimesitylethanediimine --------------------------- 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 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 C 6 B8 5 A7 4 D6 0 H 9 B9 6 A8 5 D7 0 H 9 B10 6 A9 5 D8 0 H 9 B11 6 A10 5 D9 0 H 5 B12 4 A11 3 D10 0 C 4 B13 3 A12 2 D11 0 H 14 B14 4 A13 3 D12 0 H 14 B15 4 A14 3 D13 0 H 14 B16 4 A15 3 D14 0 N 3 B17 2 A16 1 D15 0 C 18 B18 3 A17 2 D16 0 C 19 B19 18 A18 3 D17 0 N 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 H 28 B28 27 A27 26 D26 0 H 28 B29 27 A28 26 D27 0 H 28 B30 27 A29 26 D28 0 H 26 B31 25 A30 24 D29 0 C 25 B32 24 A31 23 D30 0 H 33 B33 25 A32 24 D31 0 H 33 B34 25 A33 24 D32 0 H 33 B35 25 A34 24 D33 0 H 24 B36 23 A35 22 D34 0 C 23 B37 22 A36 21 D35 0 H 38 B38 23 A37 22 D36 0 H 38 B39 23 A38 22 D37 0 H 38 B40 23 A39 22 D38 0 H 20 B41 19 A40 18 D39 0 H 19 B42 18 A41 3 D40 0 H 1 B43 2 A42 3 D41 0 H 1 B44 2 A43 3 D42 0 H 1 B45 2 A44 3 D43 0 Variables: B1 1.50263 B2 1.40757 B3 1.41342 B4 1.39063 B5 1.39068 B6 1.39245 B7 1.08761 B8 1.51084 B9 1.12526 B10 1.12378 B11 1.12653 B12 1.09088 B13 1.50974 B14 1.09349 B15 1.09233 B16 1.08912 B17 1.40896 B18 1.27332 B19 1.46263 B20 1.2733 B21 1.409 B22 1.41402 B23 1.3897 B24 1.39612 B25 1.38852 B26 1.39638 B27 1.51507 B28 1.09428 B29 1.09011 B30 1.0933 B31 1.08554 B32 1.50777 B33 1.09277 B34 1.09407 B35 1.09522 B36 1.08573 B37 1.50307 B38 1.09221 B39 1.0939 B40 1.09076 B41 1.09426 B42 1.09427 B43 1.09221 B44 1.09427 B45 1.09291 A1 120.36316 A2 120.34282 A3 118.09686 A4 122.84248 A5 117.79172 A6 119.4316 A7 121.26093 A8 110.57818 A9 110.73005 A10 110.41453 A11 118.18682 A12 122.67397 A13 112.408 A14 112.00274 A15 110.02326 A16 116.68963 A17 121.29544 A18 119.98557 A19 119.98997 A20 121.28893 A21 116.60311 A22 118.79852 A23 122.04237 A24 117.78434 A25 122.68182 A26 118.74454 A27 111.76587 A28 110.01535 A29 112.25493 A30 119.0007 A31 120.63896 A32 111.43502 A33 111.34609 A34 111.1224 A35 118.53566 A36 120.32379 A37 110.8162 A38 111.74217 A39 110.70508 A40 116.06727 A41 123.93393 A42 111.03719 A43 111.60064 A44 110.81773 D1 177.7173 D2 1.82668 D3 0.59747 D4 -1.64698 D5 -178.37544 D6 177.38533 D7 34.06352 D8 155.02023 D9 -85.38812 D10 -178.64269 D11 -175.12662 D12 -85.04845 D13 35.5247 D14 155.78431 D15 2.78711 D16 -128.41514 D17 -178.54118 D18 179.4113 D19 -178.71997 D20 -128.951 D21 -178.3911 D22 2.31746 D23 0.04979 D24 -1.61406 D25 177.91775 D26 -142.006 D27 -22.24736 D28 97.27582 D29 178.00853 D30 -179.88107 D31 -46.30559 D32 73.61032 D33 -166.74647 D34 -179.11257 D35 2.87805 D36 -49.73974 D37 68.94456 D38 -170.72916 D39 -2.1621 D40 2.20074 D41 -49.52612 D42 69.53305 D43 -170.46229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 estimate D2E/DX2 ! ! R2 R(1,44) 1.0922 estimate D2E/DX2 ! ! R3 R(1,45) 1.0943 estimate D2E/DX2 ! ! R4 R(1,46) 1.0929 estimate D2E/DX2 ! ! R5 R(2,3) 1.4076 estimate D2E/DX2 ! ! R6 R(2,7) 1.3937 estimate D2E/DX2 ! ! R7 R(3,4) 1.4134 estimate D2E/DX2 ! ! R8 R(3,18) 1.409 estimate D2E/DX2 ! ! R9 R(4,5) 1.3906 estimate D2E/DX2 ! ! R10 R(4,14) 1.5097 estimate D2E/DX2 ! ! R11 R(5,6) 1.3907 estimate D2E/DX2 ! ! R12 R(5,13) 1.0909 estimate D2E/DX2 ! ! R13 R(6,7) 1.3925 estimate D2E/DX2 ! ! R14 R(6,9) 1.5108 estimate D2E/DX2 ! ! R15 R(7,8) 1.0876 estimate D2E/DX2 ! ! R16 R(9,10) 1.1253 estimate D2E/DX2 ! ! R17 R(9,11) 1.1238 estimate D2E/DX2 ! ! R18 R(9,12) 1.1265 estimate D2E/DX2 ! ! R19 R(14,15) 1.0935 estimate D2E/DX2 ! ! R20 R(14,16) 1.0923 estimate D2E/DX2 ! ! R21 R(14,17) 1.0891 estimate D2E/DX2 ! ! R22 R(18,19) 1.2733 estimate D2E/DX2 ! ! R23 R(19,20) 1.4626 estimate D2E/DX2 ! ! R24 R(19,43) 1.0943 estimate D2E/DX2 ! ! R25 R(20,21) 1.2733 estimate D2E/DX2 ! ! R26 R(20,42) 1.0943 estimate D2E/DX2 ! ! R27 R(21,22) 1.409 estimate D2E/DX2 ! ! R28 R(22,23) 1.414 estimate D2E/DX2 ! ! R29 R(22,27) 1.4051 estimate D2E/DX2 ! ! R30 R(23,24) 1.3897 estimate D2E/DX2 ! ! R31 R(23,38) 1.5031 estimate D2E/DX2 ! ! R32 R(24,25) 1.3961 estimate D2E/DX2 ! ! R33 R(24,37) 1.0857 estimate D2E/DX2 ! ! R34 R(25,26) 1.3885 estimate D2E/DX2 ! ! R35 R(25,33) 1.5078 estimate D2E/DX2 ! ! R36 R(26,27) 1.3964 estimate D2E/DX2 ! ! R37 R(26,32) 1.0855 estimate D2E/DX2 ! ! R38 R(27,28) 1.5151 estimate D2E/DX2 ! ! R39 R(28,29) 1.0943 estimate D2E/DX2 ! ! R40 R(28,30) 1.0901 estimate D2E/DX2 ! ! R41 R(28,31) 1.0933 estimate D2E/DX2 ! ! R42 R(33,34) 1.0928 estimate D2E/DX2 ! ! R43 R(33,35) 1.0941 estimate D2E/DX2 ! ! R44 R(33,36) 1.0952 estimate D2E/DX2 ! ! R45 R(38,39) 1.0922 estimate D2E/DX2 ! ! R46 R(38,40) 1.0939 estimate D2E/DX2 ! ! R47 R(38,41) 1.0908 estimate D2E/DX2 ! ! A1 A(2,1,44) 111.0372 estimate D2E/DX2 ! ! A2 A(2,1,45) 111.6006 estimate D2E/DX2 ! ! A3 A(2,1,46) 110.8177 estimate D2E/DX2 ! ! A4 A(44,1,45) 106.8191 estimate D2E/DX2 ! ! A5 A(44,1,46) 108.7183 estimate D2E/DX2 ! ! A6 A(45,1,46) 107.6838 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.3632 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.7732 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.8584 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3428 estimate D2E/DX2 ! ! A11 A(2,3,18) 116.6896 estimate D2E/DX2 ! ! A12 A(4,3,18) 122.7618 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.0969 estimate D2E/DX2 ! ! A14 A(3,4,14) 122.674 estimate D2E/DX2 ! ! A15 A(5,4,14) 119.1603 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.8425 estimate D2E/DX2 ! ! A17 A(4,5,13) 118.1868 estimate D2E/DX2 ! ! A18 A(6,5,13) 118.9664 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.7917 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.2609 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.9401 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.9946 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.5605 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.4316 estimate D2E/DX2 ! ! A25 A(6,9,10) 110.5782 estimate D2E/DX2 ! ! A26 A(6,9,11) 110.7301 estimate D2E/DX2 ! ! A27 A(6,9,12) 110.4145 estimate D2E/DX2 ! ! A28 A(10,9,11) 109.0248 estimate D2E/DX2 ! ! A29 A(10,9,12) 107.9871 estimate D2E/DX2 ! ! A30 A(11,9,12) 108.0214 estimate D2E/DX2 ! ! A31 A(4,14,15) 112.408 estimate D2E/DX2 ! ! A32 A(4,14,16) 112.0027 estimate D2E/DX2 ! ! A33 A(4,14,17) 110.0233 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.0476 estimate D2E/DX2 ! ! A35 A(15,14,17) 107.0259 estimate D2E/DX2 ! ! A36 A(16,14,17) 108.1011 estimate D2E/DX2 ! ! A37 A(3,18,19) 121.2954 estimate D2E/DX2 ! ! A38 A(18,19,20) 119.9856 estimate D2E/DX2 ! ! A39 A(18,19,43) 123.9339 estimate D2E/DX2 ! ! A40 A(20,19,43) 116.0767 estimate D2E/DX2 ! ! A41 A(19,20,21) 119.99 estimate D2E/DX2 ! ! A42 A(19,20,42) 116.0673 estimate D2E/DX2 ! ! A43 A(21,20,42) 123.9225 estimate D2E/DX2 ! ! A44 A(20,21,22) 121.2889 estimate D2E/DX2 ! ! A45 A(21,22,23) 116.6031 estimate D2E/DX2 ! ! A46 A(21,22,27) 122.867 estimate D2E/DX2 ! ! A47 A(23,22,27) 120.3436 estimate D2E/DX2 ! ! A48 A(22,23,24) 118.7985 estimate D2E/DX2 ! ! A49 A(22,23,38) 120.3238 estimate D2E/DX2 ! ! A50 A(24,23,38) 120.8653 estimate D2E/DX2 ! ! A51 A(23,24,25) 122.0424 estimate D2E/DX2 ! ! A52 A(23,24,37) 118.5357 estimate D2E/DX2 ! ! A53 A(25,24,37) 119.4067 estimate D2E/DX2 ! ! A54 A(24,25,26) 117.7843 estimate D2E/DX2 ! ! A55 A(24,25,33) 120.639 estimate D2E/DX2 ! ! A56 A(26,25,33) 121.5767 estimate D2E/DX2 ! ! A57 A(25,26,27) 122.6818 estimate D2E/DX2 ! ! A58 A(25,26,32) 119.0007 estimate D2E/DX2 ! ! A59 A(27,26,32) 118.3164 estimate D2E/DX2 ! ! A60 A(22,27,26) 118.2717 estimate D2E/DX2 ! ! A61 A(22,27,28) 122.9208 estimate D2E/DX2 ! ! A62 A(26,27,28) 118.7445 estimate D2E/DX2 ! ! A63 A(27,28,29) 111.7659 estimate D2E/DX2 ! ! A64 A(27,28,30) 110.0154 estimate D2E/DX2 ! ! A65 A(27,28,31) 112.2549 estimate D2E/DX2 ! ! A66 A(29,28,30) 107.8304 estimate D2E/DX2 ! ! A67 A(29,28,31) 107.3748 estimate D2E/DX2 ! ! A68 A(30,28,31) 107.3912 estimate D2E/DX2 ! ! A69 A(25,33,34) 111.435 estimate D2E/DX2 ! ! A70 A(25,33,35) 111.3461 estimate D2E/DX2 ! ! A71 A(25,33,36) 111.1224 estimate D2E/DX2 ! ! A72 A(34,33,35) 107.4194 estimate D2E/DX2 ! ! A73 A(34,33,36) 107.9524 estimate D2E/DX2 ! ! A74 A(35,33,36) 107.3702 estimate D2E/DX2 ! ! A75 A(23,38,39) 110.8162 estimate D2E/DX2 ! ! A76 A(23,38,40) 111.7422 estimate D2E/DX2 ! ! A77 A(23,38,41) 110.7051 estimate D2E/DX2 ! ! A78 A(39,38,40) 106.5645 estimate D2E/DX2 ! ! A79 A(39,38,41) 108.9379 estimate D2E/DX2 ! ! A80 A(40,38,41) 107.9233 estimate D2E/DX2 ! ! D1 D(44,1,2,3) -49.5261 estimate D2E/DX2 ! ! D2 D(44,1,2,7) 131.3218 estimate D2E/DX2 ! ! D3 D(45,1,2,3) 69.5331 estimate D2E/DX2 ! ! D4 D(45,1,2,7) -109.619 estimate D2E/DX2 ! ! D5 D(46,1,2,3) -170.4623 estimate D2E/DX2 ! ! D6 D(46,1,2,7) 10.3857 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 177.7173 estimate D2E/DX2 ! ! D8 D(1,2,3,18) 2.7871 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -3.1146 estimate D2E/DX2 ! ! D10 D(7,2,3,18) -178.0447 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -178.7774 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.1097 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 2.058 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.2743 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 1.8267 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -175.1266 estimate D2E/DX2 ! ! D17 D(18,3,4,5) 176.4393 estimate D2E/DX2 ! ! D18 D(18,3,4,14) -0.514 estimate D2E/DX2 ! ! D19 D(2,3,18,19) -128.4151 estimate D2E/DX2 ! ! D20 D(4,3,18,19) 56.7882 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.5975 estimate D2E/DX2 ! ! D22 D(3,4,5,13) -178.6427 estimate D2E/DX2 ! ! D23 D(14,4,5,6) 177.6608 estimate D2E/DX2 ! ! D24 D(14,4,5,13) -1.5794 estimate D2E/DX2 ! ! D25 D(3,4,14,15) -85.0484 estimate D2E/DX2 ! ! D26 D(3,4,14,16) 35.5247 estimate D2E/DX2 ! ! D27 D(3,4,14,17) 155.7843 estimate D2E/DX2 ! ! D28 D(5,4,14,15) 98.0293 estimate D2E/DX2 ! ! D29 D(5,4,14,16) -141.3975 estimate D2E/DX2 ! ! D30 D(5,4,14,17) -21.1379 estimate D2E/DX2 ! ! D31 D(4,5,6,7) -1.647 estimate D2E/DX2 ! ! D32 D(4,5,6,9) 177.3853 estimate D2E/DX2 ! ! D33 D(13,5,6,7) 177.5875 estimate D2E/DX2 ! ! D34 D(13,5,6,9) -3.3802 estimate D2E/DX2 ! ! D35 D(5,6,7,2) 0.281 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -178.3754 estimate D2E/DX2 ! ! D37 D(9,6,7,2) -178.7546 estimate D2E/DX2 ! ! D38 D(9,6,7,8) 2.589 estimate D2E/DX2 ! ! D39 D(5,6,9,10) 34.0635 estimate D2E/DX2 ! ! D40 D(5,6,9,11) 155.0202 estimate D2E/DX2 ! ! D41 D(5,6,9,12) -85.3881 estimate D2E/DX2 ! ! D42 D(7,6,9,10) -146.9346 estimate D2E/DX2 ! ! D43 D(7,6,9,11) -25.9779 estimate D2E/DX2 ! ! D44 D(7,6,9,12) 93.6138 estimate D2E/DX2 ! ! D45 D(3,18,19,20) -178.5412 estimate D2E/DX2 ! ! D46 D(3,18,19,43) 2.2007 estimate D2E/DX2 ! ! D47 D(18,19,20,21) 179.4113 estimate D2E/DX2 ! ! D48 D(18,19,20,42) -2.1621 estimate D2E/DX2 ! ! D49 D(43,19,20,21) -1.274 estimate D2E/DX2 ! ! D50 D(43,19,20,42) 177.1526 estimate D2E/DX2 ! ! D51 D(19,20,21,22) -178.72 estimate D2E/DX2 ! ! D52 D(42,20,21,22) 2.9833 estimate D2E/DX2 ! ! D53 D(20,21,22,23) -128.951 estimate D2E/DX2 ! ! D54 D(20,21,22,27) 56.0014 estimate D2E/DX2 ! ! D55 D(21,22,23,24) -178.3911 estimate D2E/DX2 ! ! D56 D(21,22,23,38) 2.8781 estimate D2E/DX2 ! ! D57 D(27,22,23,24) -3.2107 estimate D2E/DX2 ! ! D58 D(27,22,23,38) 178.0584 estimate D2E/DX2 ! ! D59 D(21,22,27,26) 176.6051 estimate D2E/DX2 ! ! D60 D(21,22,27,28) -0.47 estimate D2E/DX2 ! ! D61 D(23,22,27,26) 1.7365 estimate D2E/DX2 ! ! D62 D(23,22,27,28) -175.3385 estimate D2E/DX2 ! ! D63 D(22,23,24,25) 2.3175 estimate D2E/DX2 ! ! D64 D(22,23,24,37) -179.1126 estimate D2E/DX2 ! ! D65 D(38,23,24,25) -178.9588 estimate D2E/DX2 ! ! D66 D(38,23,24,37) -0.3888 estimate D2E/DX2 ! ! D67 D(22,23,38,39) -49.7397 estimate D2E/DX2 ! ! D68 D(22,23,38,40) 68.9446 estimate D2E/DX2 ! ! D69 D(22,23,38,41) -170.7292 estimate D2E/DX2 ! ! D70 D(24,23,38,39) 131.5559 estimate D2E/DX2 ! ! D71 D(24,23,38,40) -109.7598 estimate D2E/DX2 ! ! D72 D(24,23,38,41) 10.5665 estimate D2E/DX2 ! ! D73 D(23,24,25,26) 0.0498 estimate D2E/DX2 ! ! D74 D(23,24,25,33) -179.8811 estimate D2E/DX2 ! ! D75 D(37,24,25,26) -178.5081 estimate D2E/DX2 ! ! D76 D(37,24,25,33) 1.5611 estimate D2E/DX2 ! ! D77 D(24,25,26,27) -1.6141 estimate D2E/DX2 ! ! D78 D(24,25,26,32) 178.0085 estimate D2E/DX2 ! ! D79 D(33,25,26,27) 178.3161 estimate D2E/DX2 ! ! D80 D(33,25,26,32) -2.0613 estimate D2E/DX2 ! ! D81 D(24,25,33,34) -46.3056 estimate D2E/DX2 ! ! D82 D(24,25,33,35) 73.6103 estimate D2E/DX2 ! ! D83 D(24,25,33,36) -166.7465 estimate D2E/DX2 ! ! D84 D(26,25,33,34) 133.7662 estimate D2E/DX2 ! ! D85 D(26,25,33,35) -106.3179 estimate D2E/DX2 ! ! D86 D(26,25,33,36) 13.3253 estimate D2E/DX2 ! ! D87 D(25,26,27,22) 0.718 estimate D2E/DX2 ! ! D88 D(25,26,27,28) 177.9178 estimate D2E/DX2 ! ! D89 D(32,26,27,22) -178.9071 estimate D2E/DX2 ! ! D90 D(32,26,27,28) -1.7073 estimate D2E/DX2 ! ! D91 D(22,27,28,29) 35.0559 estimate D2E/DX2 ! ! D92 D(22,27,28,30) 154.8146 estimate D2E/DX2 ! ! D93 D(22,27,28,31) -85.6623 estimate D2E/DX2 ! ! D94 D(26,27,28,29) -142.006 estimate D2E/DX2 ! ! D95 D(26,27,28,30) -22.2474 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 97.2758 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 276. 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 1.502632 3 6 0 1.214507 0.000000 2.214129 4 6 0 1.214495 0.048585 3.626712 5 6 0 -0.012174 0.056696 4.281746 6 6 0 -1.227509 0.007032 3.607600 7 6 0 -1.197319 -0.017721 2.215696 8 1 0 -2.132752 -0.029737 1.660977 9 6 0 -2.538442 -0.041122 4.357116 10 1 0 -2.472006 0.555452 5.308900 11 1 0 -3.372969 0.368339 3.725625 12 1 0 -2.796492 -1.103305 4.629618 13 1 0 -0.014290 0.116925 5.370957 14 6 0 2.482644 0.159000 4.438453 15 1 0 2.945127 -0.814423 4.623613 16 1 0 3.232274 0.780821 3.943900 17 1 0 2.265889 0.599203 5.410784 18 7 0 2.396116 0.061211 1.449128 19 6 0 3.339642 -0.776334 1.621261 20 6 0 4.567034 -0.666908 0.833330 21 7 0 5.515075 -1.497636 1.013311 22 6 0 6.719571 -1.401688 0.288554 23 6 0 7.165395 -2.577962 -0.357267 24 6 0 8.365669 -2.543708 -1.056869 25 6 0 9.164879 -1.399828 -1.101047 26 6 0 8.724388 -0.275608 -0.415426 27 6 0 7.512533 -0.241753 0.277497 28 6 0 7.141318 1.016700 1.035081 29 1 0 6.642229 0.788130 1.981710 30 1 0 8.037816 1.594153 1.261315 31 1 0 6.472269 1.663388 0.461083 32 1 0 9.346031 0.614293 -0.409375 33 6 0 10.460452 -1.396969 -1.872318 34 1 0 11.051915 -2.291632 -1.662796 35 1 0 10.281545 -1.367877 -2.951264 36 1 0 11.069165 -0.522690 -1.618126 37 1 0 8.696700 -3.445209 -1.563347 38 6 0 6.336956 -3.831157 -0.308199 39 1 0 6.037540 -4.058604 0.717247 40 1 0 5.414440 -3.730001 -0.887296 41 1 0 6.894532 -4.678032 -0.710280 42 1 0 4.591103 0.135450 0.089662 43 1 0 3.296231 -1.608060 2.331032 44 1 0 0.661700 0.775467 -0.392074 45 1 0 0.355759 -0.953198 -0.402840 46 1 0 -1.007435 0.169268 -0.388414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502632 0.000000 3 C 2.525351 1.407571 0.000000 4 C 3.824971 2.447259 1.413418 0.000000 5 C 4.282138 2.779719 2.404786 1.390629 0.000000 6 C 3.810722 2.436743 2.811627 2.442432 1.390676 7 C 2.518570 1.393681 2.411892 2.795033 2.382996 8 H 2.703398 2.138829 3.392788 3.882565 3.372351 9 C 5.042801 3.820139 4.321888 3.824405 2.529285 10 H 5.882496 4.572419 4.845256 4.083743 2.711932 11 H 5.039135 4.056389 4.844092 4.599658 3.420722 12 H 5.520055 4.337706 4.810403 4.291932 3.036288 13 H 5.372248 3.870118 3.389569 2.134706 1.090877 14 C 5.088091 3.848097 2.565360 1.509741 2.501827 15 H 5.542098 4.367789 3.076352 2.175703 3.101830 16 H 5.158645 4.125175 2.770049 2.169841 3.341397 17 H 5.896600 4.557078 3.418048 2.142784 2.599733 18 N 2.800908 2.397495 1.408962 2.477552 3.718011 19 C 3.792676 3.430740 2.338885 3.036211 4.359677 20 C 4.690096 4.663746 3.686571 4.422039 5.777916 21 N 5.803944 5.735712 4.709539 5.264566 6.606745 22 C 6.870271 6.970749 5.998191 6.599428 7.961711 23 C 7.623413 7.838878 6.976463 7.627848 8.943118 24 C 8.807488 9.110758 8.264926 8.932816 10.268941 25 C 9.336318 9.629832 8.726874 9.362597 10.738446 26 C 8.738621 8.936994 7.961711 8.534781 9.924785 27 C 7.521543 7.615613 6.593491 7.139106 8.529026 28 C 7.287214 7.228465 6.127881 6.540721 7.914220 29 H 6.976212 6.705958 5.489566 5.719551 7.078576 30 H 8.290882 8.197929 7.071543 7.385228 8.734363 31 H 6.698487 6.763280 5.786544 6.346101 7.695903 32 H 9.375139 9.559363 8.566318 9.095708 10.483011 33 C 10.718123 11.079840 10.204806 10.854340 12.233623 34 H 11.408825 11.722471 10.819275 11.411851 12.777569 35 H 10.783840 11.287977 10.524426 11.291038 12.661219 36 H 11.199015 11.512547 10.586485 11.178068 12.567427 37 H 9.483992 9.843896 9.062119 9.753292 11.057709 38 C 7.411462 7.623246 6.876001 7.534954 8.746110 39 H 7.310171 7.317170 6.478778 6.971065 8.138819 40 H 6.634483 6.995772 6.416477 7.231426 8.396797 41 H 8.362000 8.620646 7.918260 8.568153 9.748874 42 H 4.593976 4.805524 3.991630 4.890783 6.226550 43 H 4.345654 3.759953 2.633078 2.959204 4.185957 44 H 1.092208 2.151536 2.774751 4.121236 4.776540 45 H 1.094271 2.160086 2.914543 4.240081 4.806308 46 H 1.092905 2.149333 3.426209 4.590510 4.776360 6 7 8 9 10 6 C 0.000000 7 C 1.392451 0.000000 8 H 2.147128 1.087608 0.000000 9 C 1.510841 2.526824 2.726514 0.000000 10 H 2.178064 3.394299 3.710105 1.125259 0.000000 11 H 2.178870 2.676263 2.441183 1.123777 1.831258 12 H 2.176942 3.092388 3.225822 1.126534 1.821590 13 H 2.143223 3.372441 4.274733 2.724738 2.497303 14 C 3.805081 4.302791 5.389980 5.025731 5.046128 15 H 4.372409 4.857228 5.931088 5.544236 5.629521 16 H 4.538888 4.821375 5.886616 5.843586 5.869652 17 H 3.975672 4.752158 5.814178 4.960024 4.739192 18 N 4.218126 3.675137 4.534732 5.728589 6.232233 19 C 5.041633 4.638196 5.523231 6.525129 7.010533 20 C 6.459681 5.963233 6.780717 7.955907 8.430478 21 N 7.379484 6.977973 7.814311 8.840905 9.298425 22 C 8.726776 8.264768 9.062528 10.203683 10.654546 23 C 9.635517 9.116467 9.849990 11.082663 11.610479 24 C 10.967798 10.418303 11.132097 12.428749 12.945385 25 C 11.495753 10.967505 11.710781 12.984813 13.428612 26 C 10.738011 10.267891 11.056645 12.234521 12.602294 27 C 9.356271 8.925712 9.746307 10.849224 11.208995 28 C 8.813316 8.485090 9.353884 10.288472 10.530635 29 H 8.073810 7.884331 8.818848 9.519189 9.705339 30 H 9.688665 9.423200 10.307143 11.140707 11.310092 31 H 8.481195 8.045333 8.851712 9.963802 10.233714 32 H 11.327161 10.883596 11.681763 12.821455 13.128903 33 C 12.984958 12.430519 13.150752 14.478101 14.920801 34 H 13.558951 13.048260 13.784015 15.033361 15.479239 35 H 13.317934 12.660360 13.310828 14.816368 15.316088 36 H 13.371499 12.861563 13.611985 14.869512 15.248258 37 H 11.710960 11.131957 11.804184 13.147932 13.710327 38 C 9.342714 8.813492 9.490227 10.719246 11.331017 39 H 8.812744 8.421239 9.158388 10.145751 10.713783 40 H 8.847880 8.192981 8.783266 10.215675 10.906602 41 H 10.322861 9.785596 10.426954 11.668781 12.302517 42 H 6.800634 6.168413 6.906993 8.311003 8.792289 43 H 4.970148 4.768069 5.693324 6.372105 6.842590 44 H 4.489654 3.299328 3.559823 5.784681 6.509195 45 H 4.417284 3.184948 3.362263 5.644950 6.549523 46 H 4.005356 2.617711 2.346476 4.990822 5.895210 11 12 13 14 15 11 H 0.000000 12 H 1.820787 0.000000 13 H 3.748473 3.127170 0.000000 14 C 5.902555 5.431320 2.665711 0.000000 15 H 6.490274 5.748885 3.191251 1.093493 0.000000 16 H 6.621708 6.353436 3.607967 1.092332 1.757631 17 H 5.889804 5.397820 2.330965 1.089123 1.754806 18 N 6.209598 6.199580 4.603684 2.992176 3.338488 19 C 7.127255 6.841729 5.109500 3.089638 3.028400 20 C 8.513563 8.296008 6.495612 4.245435 4.125358 21 N 9.478177 9.072778 7.222864 4.865355 4.483936 22 C 10.807674 10.463714 8.572158 6.132615 5.777892 23 C 11.679376 11.237563 9.571982 7.240031 6.762388 24 C 13.005687 12.609708 10.891264 8.491948 8.039936 25 C 13.550676 13.266606 11.333337 8.818632 8.473473 26 C 12.802696 12.604294 10.488127 7.918864 7.686487 27 C 11.434857 11.223156 9.095332 6.540180 6.330708 28 C 10.872425 10.778459 8.414995 5.832824 5.817094 29 H 10.174560 9.983907 7.499785 4.871709 4.818339 30 H 11.738035 11.662074 9.160119 6.558491 6.560622 31 H 10.452900 10.532863 8.280934 5.830932 5.992239 32 H 13.376534 13.258297 11.012503 8.415153 8.267028 33 C 15.027203 14.768479 12.824864 10.290398 9.950707 34 H 15.626509 15.257292 13.331756 10.801076 10.364414 35 H 15.298400 15.118691 13.321720 10.851826 10.559739 36 H 15.424813 15.219325 13.118665 10.529729 10.249116 37 H 13.718356 13.263891 11.689941 9.360899 8.847604 38 C 11.322109 10.735133 9.390340 7.301218 6.702832 39 H 10.826165 10.103492 8.701534 6.653784 5.945369 40 H 10.737504 10.235002 9.134313 7.216880 6.705834 41 H 12.270481 11.627946 10.378096 8.328931 7.679563 42 H 8.757906 8.759125 7.007287 4.833026 4.916117 43 H 7.094313 6.531428 4.814173 2.868039 2.451338 44 H 5.779252 6.380146 5.839792 5.199025 5.735757 45 H 5.717875 5.940105 5.883776 5.403586 5.655909 46 H 4.749811 5.477300 5.844607 5.956459 6.458391 16 17 18 19 20 16 H 0.000000 17 H 1.765965 0.000000 18 N 2.727799 4.000140 0.000000 19 C 2.798376 4.171994 1.273324 0.000000 20 C 3.681460 5.277441 2.371128 1.462635 0.000000 21 N 4.357855 5.855913 3.513950 2.371158 1.273297 22 C 5.503285 7.076446 4.709487 3.686610 2.338824 23 C 6.726880 8.207920 5.742328 4.668707 3.438188 24 C 7.900122 9.429514 6.978624 5.962964 4.639489 25 C 8.087183 9.695160 7.379308 6.460116 5.041743 26 C 7.091057 8.741981 6.605834 5.778781 4.358452 27 C 5.727896 7.388174 5.257588 4.416390 3.027486 28 C 4.878268 6.564365 4.858121 4.243974 3.082560 29 H 3.934214 5.562967 4.340684 3.672132 2.782507 30 H 5.563363 7.177963 5.849270 5.274619 4.164360 31 H 4.838028 6.582224 4.489792 4.136618 3.032947 32 H 7.507114 9.165309 7.215348 6.491073 5.101431 33 C 9.529833 11.143569 8.842613 7.955892 6.525787 34 H 10.100584 11.644170 9.494356 8.518234 7.136109 35 H 10.092196 11.749212 9.142523 8.333542 6.889858 36 H 9.698048 11.320860 9.217959 8.384718 6.950406 37 H 8.834538 10.312667 7.814560 6.779580 5.524234 38 C 6.999267 8.301111 5.811106 4.694535 3.801077 39 H 6.457619 7.612477 5.546936 4.343869 3.698577 40 H 6.960590 8.265663 5.379818 4.395656 3.614027 41 H 8.054354 9.313484 6.881804 5.770319 4.887648 42 H 4.137399 5.825464 2.582950 2.177912 1.094258 43 H 2.883086 3.926638 2.091514 1.094270 2.178031 44 H 5.040689 6.023094 2.628380 3.692286 4.339780 45 H 5.493205 6.313222 2.936301 3.609961 4.398285 46 H 6.092460 6.673095 3.869417 4.881602 5.767716 21 22 23 24 25 21 N 0.000000 22 C 1.409003 0.000000 23 C 2.401905 1.414024 0.000000 24 C 3.675024 2.413299 1.389702 0.000000 25 C 4.219141 2.812566 2.437036 1.396119 0.000000 26 C 3.719454 2.404774 2.781129 2.384199 1.388517 27 C 2.471539 1.405120 2.445670 2.794167 2.443720 28 C 2.994500 2.565887 3.854972 4.307179 3.807552 29 H 2.726353 2.769127 4.132202 4.827458 4.544702 30 H 3.998111 3.414542 4.559327 4.754298 3.976801 31 H 3.348619 3.079873 4.374834 4.856830 4.367344 32 H 4.600055 3.383723 3.866314 3.369470 2.137268 33 C 5.726582 4.320137 3.814122 2.523506 1.507772 34 H 6.200692 4.834146 4.109918 2.765250 2.161430 35 H 6.201123 4.815103 4.231254 2.939709 2.161311 36 H 6.222773 4.829807 4.588390 3.421756 2.159409 37 H 4.533756 3.393310 2.133458 1.085728 2.148603 38 C 2.804852 2.530775 1.503068 2.516685 3.812757 39 H 2.630433 2.776355 2.149172 3.295843 4.489492 40 H 2.933579 2.916681 2.161936 3.185247 4.420542 41 H 3.871510 3.429681 2.146690 2.615284 4.006719 42 H 2.091369 2.633007 3.766873 4.768623 4.969335 43 H 2.582992 3.991686 4.810207 6.168671 6.801732 44 H 5.540519 6.473102 7.317428 8.414868 8.805601 45 H 5.377772 6.416951 7.000934 8.192443 8.848026 46 H 6.876520 7.914089 8.622262 9.780703 10.317261 26 27 28 29 30 26 C 0.000000 27 C 1.396381 0.000000 28 C 2.506021 1.515071 0.000000 29 H 3.348609 2.173115 1.094276 0.000000 30 H 2.603622 2.148108 1.090111 1.765305 0.000000 31 H 3.098389 2.178398 1.093300 1.762745 1.759574 32 H 1.085542 2.136895 2.666297 3.613592 2.337253 33 C 2.528617 3.827068 5.029455 5.848676 4.963429 34 H 3.322297 4.527025 5.789332 6.497128 5.721410 35 H 3.169900 4.400054 5.606976 6.498247 5.617273 36 H 2.646793 4.040042 4.983694 5.854470 4.686286 37 H 3.371181 3.879831 5.392557 5.891472 5.814465 38 C 4.284070 3.822151 5.094420 5.164754 5.898328 39 H 4.776313 4.115500 5.203658 5.045329 6.020862 40 H 4.807416 4.233982 5.404517 5.491099 6.312308 41 H 4.776678 4.586742 5.961306 6.098311 6.673424 42 H 4.184272 2.951664 2.859023 2.865825 3.921787 43 H 6.227628 4.884773 4.832551 4.130309 5.820746 44 H 8.130944 6.958231 6.639308 6.434418 7.603356 45 H 8.396025 7.224156 7.210542 6.945358 8.262711 46 H 9.742024 8.555830 8.315446 8.032300 9.304217 31 32 33 34 35 31 H 0.000000 32 H 3.180692 0.000000 33 C 5.542215 2.725310 0.000000 34 H 6.412970 3.595206 1.092771 0.000000 35 H 5.945019 3.356395 1.094065 1.762652 0.000000 36 H 5.498499 2.392280 1.095221 1.769589 1.764070 37 H 5.928252 4.269993 2.720583 2.624437 2.958607 38 C 5.549786 5.369059 5.037356 5.141586 5.349141 39 H 5.744197 5.835355 5.775145 5.825011 6.221701 40 H 5.659131 5.878665 5.645843 5.869534 5.790363 41 H 6.462508 5.840300 4.983121 4.887334 5.239369 42 H 2.451802 4.804962 6.375494 7.120668 6.624828 43 H 4.928113 7.003482 8.308957 8.750346 8.760990 44 H 5.939612 8.685843 10.145252 10.907721 10.182572 45 H 6.708545 9.125900 10.220622 10.852955 10.256102 46 H 7.674634 10.363046 11.669083 12.373681 11.677845 36 37 38 39 40 36 H 0.000000 37 H 3.764665 0.000000 38 C 5.920782 2.700508 0.000000 39 H 6.578291 3.556473 1.092210 0.000000 40 H 6.541931 3.363240 1.093902 1.752367 0.000000 41 H 5.959749 2.344224 1.090760 1.776503 1.766570 42 H 6.731639 5.692933 4.352042 4.480640 4.071123 43 H 8.785919 6.906980 4.599316 4.015500 4.398531 44 H 10.559533 9.151350 7.310031 7.314266 6.567574 45 H 10.790705 8.782266 6.638247 6.571208 5.790992 46 H 12.158752 10.421859 8.363607 8.290299 7.529519 41 42 43 44 45 41 H 0.000000 42 H 5.395860 0.000000 43 H 5.623351 3.120939 0.000000 44 H 8.287949 4.010224 4.476300 0.000000 45 H 7.531564 4.400664 4.068080 1.755562 0.000000 46 H 9.275828 5.619015 5.392201 1.775810 1.765909 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.230316 -2.026081 1.816470 2 6 0 3.811822 -0.984561 0.902694 3 6 0 2.982679 -0.010623 0.315137 4 6 0 3.536750 0.997744 -0.505809 5 6 0 4.907025 0.971063 -0.741357 6 6 0 5.743811 -0.007229 -0.215323 7 6 0 5.173930 -0.974961 0.607873 8 1 0 5.808122 -1.736994 1.055086 9 6 0 7.218711 -0.035672 -0.541667 10 1 0 7.617506 1.009705 -0.661498 11 1 0 7.795634 -0.557083 0.269606 12 1 0 7.397031 -0.588783 -1.506731 13 1 0 5.339642 1.761472 -1.356264 14 6 0 2.714437 2.128910 -1.074652 15 1 0 2.217216 1.853957 -2.008943 16 1 0 1.936053 2.457443 -0.382284 17 1 0 3.354900 2.982228 -1.293386 18 7 0 1.621385 -0.036244 0.677622 19 6 0 0.702356 -0.047948 -0.203629 20 6 0 -0.702103 -0.042294 0.204739 21 7 0 -1.621162 -0.042667 -0.676518 22 6 0 -2.982405 -0.010408 -0.314209 23 6 0 -3.816960 -0.990127 -0.899983 24 6 0 -5.174026 -0.979266 -0.600771 25 6 0 -5.743679 -0.004460 0.220445 26 6 0 -4.906501 0.973602 0.740550 27 6 0 -3.531112 0.994555 0.500243 28 6 0 -2.708637 2.130778 1.072928 29 1 0 -1.923241 2.451660 0.381821 30 1 0 -3.348405 2.990324 1.273479 31 1 0 -2.223814 1.857625 2.014012 32 1 0 -5.333924 1.759940 1.354865 33 6 0 -7.219929 -0.024462 0.526488 34 1 0 -7.813019 -0.184026 -0.377355 35 1 0 -7.470340 -0.825611 1.228223 36 1 0 -7.541945 0.919342 0.979311 37 1 0 -5.808405 -1.742327 -1.041348 38 6 0 -3.235487 -2.038964 -1.806098 39 1 0 -2.601003 -1.583733 -2.569719 40 1 0 -2.605235 -2.744608 -1.257034 41 1 0 -4.027166 -2.607079 -2.296250 42 1 0 -0.889557 -0.064901 1.282584 43 1 0 0.889807 -0.074185 -1.281405 44 1 0 2.594960 -1.568772 2.578119 45 1 0 2.605681 -2.738659 1.269209 46 1 0 4.021962 -2.592143 2.313775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8161497 0.0927825 0.0902055 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.3082394232 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.46D-07 NBFU= 734 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.336402463 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32689 -14.32684 -10.22562 -10.22524 -10.20380 Alpha occ. eigenvalues -- -10.20373 -10.18498 -10.18466 -10.18116 -10.18067 Alpha occ. eigenvalues -- -10.17881 -10.17863 -10.17716 -10.16932 -10.16885 Alpha occ. eigenvalues -- -10.16739 -10.16567 -10.16547 -10.16533 -10.16484 Alpha occ. eigenvalues -- -10.16172 -10.16160 -0.95899 -0.94061 -0.86253 Alpha occ. eigenvalues -- -0.85650 -0.78946 -0.78674 -0.78578 -0.77731 Alpha occ. eigenvalues -- -0.72604 -0.70433 -0.70203 -0.68672 -0.68157 Alpha occ. eigenvalues -- -0.68075 -0.64150 -0.59523 -0.58318 -0.57944 Alpha occ. eigenvalues -- -0.56445 -0.56410 -0.53300 -0.50091 -0.49497 Alpha occ. eigenvalues -- -0.49035 -0.46313 -0.44868 -0.44241 -0.43236 Alpha occ. eigenvalues -- -0.42552 -0.42539 -0.42263 -0.41686 -0.41554 Alpha occ. eigenvalues -- -0.41321 -0.41093 -0.40751 -0.40677 -0.40490 Alpha occ. eigenvalues -- -0.40362 -0.39911 -0.39554 -0.38047 -0.37090 Alpha occ. eigenvalues -- -0.36977 -0.35916 -0.35220 -0.34941 -0.34438 Alpha occ. eigenvalues -- -0.33951 -0.33656 -0.31265 -0.28761 -0.28560 Alpha occ. eigenvalues -- -0.24360 -0.24341 -0.22831 -0.21740 Alpha virt. eigenvalues -- -0.08119 -0.01219 -0.01166 -0.00959 -0.00248 Alpha virt. eigenvalues -- 0.00420 0.00505 0.01257 0.01528 0.01627 Alpha virt. eigenvalues -- 0.01911 0.02503 0.02840 0.03032 0.03539 Alpha virt. eigenvalues -- 0.04280 0.04437 0.04824 0.04948 0.05200 Alpha virt. eigenvalues -- 0.05576 0.05658 0.06202 0.06951 0.06980 Alpha virt. eigenvalues -- 0.07355 0.07382 0.07755 0.07965 0.08043 Alpha virt. eigenvalues -- 0.08252 0.08784 0.09018 0.09172 0.09559 Alpha virt. eigenvalues -- 0.10344 0.10637 0.10934 0.11259 0.11849 Alpha virt. eigenvalues -- 0.12174 0.12628 0.12947 0.13308 0.13440 Alpha virt. eigenvalues -- 0.13683 0.14087 0.14153 0.14523 0.14572 Alpha virt. eigenvalues -- 0.14779 0.15861 0.16076 0.16428 0.16535 Alpha virt. eigenvalues -- 0.16647 0.17070 0.17127 0.17164 0.17337 Alpha virt. eigenvalues -- 0.17714 0.17813 0.18259 0.18833 0.18931 Alpha virt. eigenvalues -- 0.19104 0.19541 0.19624 0.20098 0.20282 Alpha virt. eigenvalues -- 0.20561 0.20850 0.20919 0.21265 0.21513 Alpha virt. eigenvalues -- 0.21691 0.21883 0.22241 0.22381 0.22681 Alpha virt. eigenvalues -- 0.23023 0.23437 0.23456 0.23753 0.23863 Alpha virt. eigenvalues -- 0.24245 0.24357 0.24519 0.24623 0.25178 Alpha virt. eigenvalues -- 0.25579 0.25605 0.25836 0.25995 0.26355 Alpha virt. eigenvalues -- 0.26572 0.26659 0.27495 0.27669 0.27844 Alpha virt. eigenvalues -- 0.27976 0.28158 0.28503 0.28629 0.28953 Alpha virt. eigenvalues -- 0.29067 0.29149 0.30004 0.30315 0.30912 Alpha virt. eigenvalues -- 0.31159 0.31656 0.32142 0.32367 0.32788 Alpha virt. eigenvalues -- 0.32955 0.33242 0.33595 0.33913 0.34295 Alpha virt. eigenvalues -- 0.34719 0.35406 0.36281 0.36571 0.36967 Alpha virt. eigenvalues -- 0.37042 0.37636 0.38259 0.38958 0.39407 Alpha virt. eigenvalues -- 0.40436 0.41006 0.41389 0.42609 0.43408 Alpha virt. eigenvalues -- 0.43620 0.43645 0.44469 0.44808 0.45235 Alpha virt. eigenvalues -- 0.46132 0.46508 0.47340 0.48059 0.48611 Alpha virt. eigenvalues -- 0.49432 0.49626 0.50705 0.50868 0.51784 Alpha virt. eigenvalues -- 0.52126 0.53103 0.53324 0.53327 0.53782 Alpha virt. eigenvalues -- 0.54408 0.55010 0.55315 0.55704 0.56253 Alpha virt. eigenvalues -- 0.56892 0.57108 0.57563 0.58001 0.58176 Alpha virt. eigenvalues -- 0.58484 0.58966 0.59870 0.59991 0.60282 Alpha virt. eigenvalues -- 0.60444 0.60955 0.61201 0.61400 0.61882 Alpha virt. eigenvalues -- 0.62241 0.62494 0.62772 0.63055 0.63659 Alpha virt. eigenvalues -- 0.63953 0.64827 0.65149 0.65426 0.65560 Alpha virt. eigenvalues -- 0.66172 0.66535 0.66832 0.67132 0.67173 Alpha virt. eigenvalues -- 0.67327 0.67383 0.67690 0.67969 0.68053 Alpha virt. eigenvalues -- 0.68515 0.68889 0.69154 0.70325 0.70431 Alpha virt. eigenvalues -- 0.70759 0.70883 0.71254 0.71726 0.72262 Alpha virt. eigenvalues -- 0.72605 0.72867 0.73051 0.73237 0.73992 Alpha virt. eigenvalues -- 0.74192 0.74753 0.74912 0.76070 0.76534 Alpha virt. eigenvalues -- 0.76956 0.78223 0.78954 0.79957 0.80842 Alpha virt. eigenvalues -- 0.81295 0.81664 0.81903 0.82654 0.83022 Alpha virt. eigenvalues -- 0.83271 0.83476 0.83905 0.84220 0.84925 Alpha virt. eigenvalues -- 0.84976 0.85803 0.87243 0.87344 0.88124 Alpha virt. eigenvalues -- 0.88384 0.89224 0.89321 0.89417 0.89675 Alpha virt. eigenvalues -- 0.90911 0.91019 0.91524 0.91673 0.92156 Alpha virt. eigenvalues -- 0.93287 0.93497 0.93953 0.95168 0.95852 Alpha virt. eigenvalues -- 0.96244 0.97053 0.98018 0.98324 0.99184 Alpha virt. eigenvalues -- 0.99543 1.00322 1.00598 1.01083 1.01487 Alpha virt. eigenvalues -- 1.01984 1.03004 1.03142 1.04817 1.05797 Alpha virt. eigenvalues -- 1.06541 1.07433 1.07859 1.09024 1.09120 Alpha virt. eigenvalues -- 1.11202 1.11475 1.12199 1.12735 1.12948 Alpha virt. eigenvalues -- 1.13993 1.14302 1.15282 1.15722 1.16315 Alpha virt. eigenvalues -- 1.16453 1.16759 1.17853 1.18813 1.19478 Alpha virt. eigenvalues -- 1.21503 1.21951 1.22332 1.23139 1.23776 Alpha virt. eigenvalues -- 1.23937 1.24343 1.25207 1.25664 1.25885 Alpha virt. eigenvalues -- 1.27014 1.27371 1.28563 1.29708 1.29876 Alpha virt. eigenvalues -- 1.30485 1.30894 1.31455 1.32064 1.33313 Alpha virt. eigenvalues -- 1.33656 1.34497 1.35117 1.35485 1.36345 Alpha virt. eigenvalues -- 1.37019 1.37415 1.37555 1.38272 1.39603 Alpha virt. eigenvalues -- 1.40353 1.41623 1.42038 1.42770 1.43537 Alpha virt. eigenvalues -- 1.43722 1.44738 1.45228 1.46077 1.46395 Alpha virt. eigenvalues -- 1.47513 1.48138 1.48599 1.49852 1.50035 Alpha virt. eigenvalues -- 1.53015 1.53447 1.54132 1.55584 1.57347 Alpha virt. eigenvalues -- 1.57715 1.58213 1.60850 1.62626 1.63667 Alpha virt. eigenvalues -- 1.64016 1.65323 1.67305 1.68290 1.69000 Alpha virt. eigenvalues -- 1.69959 1.71574 1.72878 1.73519 1.75107 Alpha virt. eigenvalues -- 1.75587 1.76630 1.76867 1.78012 1.80185 Alpha virt. eigenvalues -- 1.80609 1.81140 1.82102 1.82789 1.83067 Alpha virt. eigenvalues -- 1.83831 1.84130 1.84954 1.87312 1.89030 Alpha virt. eigenvalues -- 1.89993 1.90393 1.91383 1.93116 1.93837 Alpha virt. eigenvalues -- 1.94219 1.94568 1.95827 1.97542 1.98383 Alpha virt. eigenvalues -- 1.98820 1.99217 2.00543 2.00983 2.01495 Alpha virt. eigenvalues -- 2.02387 2.03549 2.05660 2.06593 2.07654 Alpha virt. eigenvalues -- 2.12211 2.13149 2.17860 2.18816 2.20041 Alpha virt. eigenvalues -- 2.20691 2.21224 2.21500 2.21838 2.23668 Alpha virt. eigenvalues -- 2.24243 2.25055 2.26303 2.26954 2.27500 Alpha virt. eigenvalues -- 2.28767 2.30300 2.30496 2.30803 2.31284 Alpha virt. eigenvalues -- 2.32559 2.33581 2.34219 2.35218 2.36148 Alpha virt. eigenvalues -- 2.36239 2.36629 2.36938 2.37496 2.37890 Alpha virt. eigenvalues -- 2.38483 2.38637 2.39399 2.41536 2.43628 Alpha virt. eigenvalues -- 2.45236 2.46689 2.47089 2.47223 2.47805 Alpha virt. eigenvalues -- 2.58937 2.59833 2.60251 2.60750 2.62063 Alpha virt. eigenvalues -- 2.65804 2.66823 2.67429 2.68151 2.69110 Alpha virt. eigenvalues -- 2.69493 2.69754 2.70408 2.71047 2.72001 Alpha virt. eigenvalues -- 2.72956 2.74483 2.74831 2.76608 2.78462 Alpha virt. eigenvalues -- 2.78532 2.79365 2.80189 2.80539 2.81793 Alpha virt. eigenvalues -- 2.82364 2.83676 2.85368 2.88780 2.89497 Alpha virt. eigenvalues -- 2.89604 2.91248 2.92145 2.92367 2.92706 Alpha virt. eigenvalues -- 2.93274 2.94765 2.94901 2.98075 2.98574 Alpha virt. eigenvalues -- 2.99111 3.00964 3.01893 3.03314 3.07942 Alpha virt. eigenvalues -- 3.08161 3.09309 3.12721 3.12963 3.13315 Alpha virt. eigenvalues -- 3.13497 3.15055 3.15264 3.16051 3.17238 Alpha virt. eigenvalues -- 3.17590 3.18668 3.19823 3.20097 3.20607 Alpha virt. eigenvalues -- 3.21204 3.22586 3.23633 3.25160 3.25551 Alpha virt. eigenvalues -- 3.26184 3.27521 3.28772 3.29424 3.29714 Alpha virt. eigenvalues -- 3.31277 3.31943 3.33336 3.33726 3.33929 Alpha virt. eigenvalues -- 3.34779 3.35496 3.36803 3.37017 3.37996 Alpha virt. eigenvalues -- 3.38629 3.39616 3.40440 3.41680 3.42301 Alpha virt. eigenvalues -- 3.42508 3.43754 3.44480 3.45608 3.46619 Alpha virt. eigenvalues -- 3.46936 3.48571 3.48926 3.49511 3.50093 Alpha virt. eigenvalues -- 3.50196 3.50325 3.51014 3.51411 3.51862 Alpha virt. eigenvalues -- 3.52976 3.53713 3.54465 3.55370 3.56115 Alpha virt. eigenvalues -- 3.56852 3.57478 3.57826 3.58750 3.59412 Alpha virt. eigenvalues -- 3.61443 3.62728 3.63117 3.63568 3.64859 Alpha virt. eigenvalues -- 3.66157 3.66816 3.67384 3.67806 3.68106 Alpha virt. eigenvalues -- 3.69299 3.70053 3.70425 3.70857 3.71478 Alpha virt. eigenvalues -- 3.71889 3.72159 3.73426 3.75889 3.76374 Alpha virt. eigenvalues -- 3.76936 3.77217 3.78291 3.78589 3.79520 Alpha virt. eigenvalues -- 3.81145 3.81563 3.85621 3.85689 3.86912 Alpha virt. eigenvalues -- 3.88360 3.89570 3.90564 3.91485 3.92209 Alpha virt. eigenvalues -- 3.92917 3.93815 3.96635 3.97081 3.98464 Alpha virt. eigenvalues -- 4.00049 4.00553 4.01279 4.04485 4.05577 Alpha virt. eigenvalues -- 4.06707 4.07421 4.10428 4.11439 4.14330 Alpha virt. eigenvalues -- 4.15488 4.15709 4.17788 4.18373 4.20775 Alpha virt. eigenvalues -- 4.21010 4.21915 4.23322 4.23744 4.24725 Alpha virt. eigenvalues -- 4.25161 4.27318 4.27841 4.29976 4.31656 Alpha virt. eigenvalues -- 4.31710 4.34332 4.35404 4.36595 4.37159 Alpha virt. eigenvalues -- 4.38160 4.45149 4.46100 4.52340 4.64061 Alpha virt. eigenvalues -- 4.64263 4.66591 4.68360 4.70688 4.71526 Alpha virt. eigenvalues -- 4.87363 4.87715 4.89701 4.89988 5.05073 Alpha virt. eigenvalues -- 5.06512 5.09973 5.11902 5.15200 5.19388 Alpha virt. eigenvalues -- 5.24153 5.30897 5.33185 5.33274 5.51713 Alpha virt. eigenvalues -- 5.52497 5.63441 5.78263 23.64831 23.65027 Alpha virt. eigenvalues -- 23.91585 23.93987 23.94922 23.95304 23.98266 Alpha virt. eigenvalues -- 24.00231 24.01598 24.05556 24.16556 24.16979 Alpha virt. eigenvalues -- 24.17358 24.17681 24.18979 24.19468 24.19890 Alpha virt. eigenvalues -- 24.21150 24.32890 24.33997 35.73213 35.74826 Condensed to 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0.000001 0.000001 0.000000 0.000000 0.000000 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000446 0.000004 -0.000053 0.000000 0.000000 0.000000 19 C -0.022492 0.000399 0.001161 0.000047 -0.000059 0.000006 20 C 0.010719 0.000598 -0.011561 0.000381 -0.000676 0.000148 21 N -0.001298 0.000029 0.001043 0.000087 -0.000136 0.000025 22 C -0.047611 -0.005444 -0.061969 0.003308 -0.000323 0.005013 23 C 0.003458 -0.017629 -0.049518 0.000454 -0.003517 0.007726 24 C 0.006358 0.047890 -0.124232 -0.014247 -0.051983 0.006866 25 C -0.000889 0.002382 -0.001237 -0.058407 0.039513 -0.114318 26 C 0.044175 0.311633 0.117162 0.014789 -0.007752 -0.020373 27 C 0.001357 -0.026343 0.004170 -0.000844 0.006815 0.021659 28 C 0.364495 0.007599 -0.053430 -0.000464 0.001508 -0.002008 29 H -0.037916 0.000128 0.000301 0.000000 0.000000 0.000000 30 H -0.029642 0.004406 -0.000430 -0.000002 0.000008 -0.000033 31 H 0.569583 0.000409 0.000627 0.000000 -0.000003 0.000005 32 H 0.000409 0.599610 -0.002394 -0.000038 0.000371 0.005413 33 C 0.000627 -0.002394 5.377158 0.415719 0.374658 0.462293 34 H 0.000000 -0.000038 0.415719 0.569841 -0.037373 -0.025141 35 H -0.000003 0.000371 0.374658 -0.037373 0.568676 -0.028124 36 H 0.000005 0.005413 0.462293 -0.025141 -0.028124 0.564617 37 H 0.000000 -0.000563 -0.004315 0.002479 0.000894 -0.000096 38 C -0.000728 -0.001672 -0.029371 0.001061 -0.001925 0.000213 39 H 0.000005 -0.000003 0.000039 -0.000003 0.000001 0.000000 40 H -0.000009 0.000000 0.000470 0.000005 -0.000005 0.000000 41 H -0.000001 0.000000 0.000492 -0.000034 0.000009 0.000002 42 H -0.003396 0.000069 0.000520 0.000000 0.000002 0.000000 43 H -0.000016 0.000000 0.000011 0.000000 0.000000 0.000000 44 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 -0.001419 0.000000 -0.000039 0.000001 -0.002385 2 C 0.000000 -0.002435 -0.000068 0.000052 0.000007 0.001794 3 C -0.000002 -0.011165 0.000182 0.000078 0.000006 -0.015674 4 C 0.000001 0.002185 0.000053 0.000006 0.000004 0.010509 5 C 0.000000 0.000097 0.000012 0.000002 0.000000 0.001841 6 C 0.000000 -0.000091 0.000000 0.000001 0.000000 0.000150 7 C 0.000000 0.000326 -0.000002 0.000002 0.000001 0.001040 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000012 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.001122 0.000081 -0.000020 -0.000001 0.002367 15 H 0.000000 -0.000069 0.000001 0.000000 0.000000 -0.000016 16 H 0.000000 -0.000025 0.000000 0.000000 0.000000 -0.000097 17 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000004 18 N 0.000000 -0.001033 0.000038 0.000091 -0.000006 0.020205 19 C -0.000173 -0.077614 0.004867 -0.006303 0.000830 -0.106879 20 C -0.000698 0.050574 -0.001749 0.006645 -0.002083 0.443859 21 N -0.000946 -0.131768 -0.001018 -0.002511 0.002241 -0.032702 22 C -0.024188 -0.147968 -0.005631 -0.005751 -0.002078 -0.079412 23 C -0.058619 0.227235 -0.066090 -0.014129 -0.089429 0.006468 24 C 0.321765 -0.239448 0.015677 -0.014438 0.007292 0.006440 25 C 0.014240 -0.087222 -0.008544 -0.001875 0.039548 0.006402 26 C 0.076829 0.137797 0.004004 0.001402 0.000546 0.014031 27 C -0.013527 -0.333435 0.009280 -0.003498 -0.001349 0.076852 28 C -0.000298 -0.047780 0.001507 -0.000906 0.000402 -0.024889 29 H -0.000004 0.001449 -0.000028 0.000008 0.000001 -0.000809 30 H 0.000001 0.000758 0.000002 -0.000001 0.000000 0.000561 31 H 0.000000 -0.000728 0.000005 -0.000009 -0.000001 -0.003396 32 H -0.000563 -0.001672 -0.000003 0.000000 0.000000 0.000069 33 C -0.004315 -0.029371 0.000039 0.000470 0.000492 0.000520 34 H 0.002479 0.001061 -0.000003 0.000005 -0.000034 0.000000 35 H 0.000894 -0.001925 0.000001 -0.000005 0.000009 0.000002 36 H -0.000096 0.000213 0.000000 0.000000 0.000002 0.000000 37 H 0.596175 0.011584 0.000005 0.000465 0.004374 -0.000002 38 C 0.011584 5.996572 0.416098 0.399587 0.407184 -0.009850 39 H 0.000005 0.416098 0.546558 -0.036089 -0.024794 0.000013 40 H 0.000465 0.399587 -0.036089 0.573724 -0.029599 -0.000242 41 H 0.004374 0.407184 -0.024794 -0.029599 0.573475 0.000035 42 H -0.000002 -0.009850 0.000013 -0.000242 0.000035 0.572014 43 H 0.000000 -0.002418 0.000055 -0.000012 0.000005 0.007331 44 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000054 45 H 0.000000 -0.000032 0.000000 0.000000 0.000000 -0.000013 46 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000005 43 44 45 46 1 C -0.009317 0.411300 0.404158 0.408106 2 C 0.006191 -0.060244 -0.018616 -0.084412 3 C -0.079906 -0.004524 -0.011673 0.005088 4 C 0.076945 0.009061 -0.004799 0.000304 5 C 0.016003 0.003827 0.002533 -0.002339 6 C 0.005872 -0.007064 -0.001682 0.032153 7 C 0.006790 0.014011 -0.010211 0.002561 8 H -0.000002 0.000028 0.000398 0.004515 9 C 0.000439 0.000044 0.000332 0.000453 10 H -0.000001 0.000000 0.000000 0.000000 11 H 0.000000 -0.000002 0.000005 -0.000024 12 H 0.000002 0.000000 -0.000003 0.000007 13 H 0.000068 -0.000003 0.000000 0.000000 14 C -0.024613 0.001793 -0.001078 0.000413 15 H -0.003300 0.000005 -0.000010 -0.000001 16 H -0.000727 -0.000028 0.000009 0.000001 17 H 0.000545 0.000002 -0.000001 0.000000 18 N -0.032830 -0.000759 -0.002528 0.002265 19 C 0.445007 -0.002790 0.007942 -0.002286 20 C -0.109509 0.004264 -0.006087 0.000878 21 N 0.020080 0.000026 0.000108 -0.000006 22 C -0.015926 0.000161 0.000099 0.000005 23 C 0.002012 -0.000062 0.000040 0.000008 24 C 0.001048 -0.000001 0.000002 0.000001 25 C 0.000144 -0.000002 0.000002 0.000000 26 C 0.001754 0.000013 0.000002 0.000000 27 C 0.010285 0.000038 0.000011 0.000003 28 C 0.002302 0.000090 -0.000024 -0.000001 29 H -0.000100 0.000000 0.000000 0.000000 30 H 0.000005 0.000000 0.000000 0.000000 31 H -0.000016 0.000001 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.000011 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 38 C -0.002418 -0.000001 -0.000032 0.000001 39 H 0.000055 0.000000 0.000000 0.000000 40 H -0.000012 0.000000 0.000000 0.000000 41 H 0.000005 0.000000 0.000000 0.000000 42 H 0.007331 0.000054 -0.000013 0.000005 43 H 0.572107 0.000021 -0.000259 0.000036 44 H 0.000021 0.545921 -0.035773 -0.024945 45 H -0.000259 -0.035773 0.573777 -0.029844 46 H 0.000036 -0.024945 -0.029844 0.574170 Mulliken charges: 1 1 C -0.530159 2 C 0.476214 3 C -0.115870 4 C 0.400532 5 C -0.508424 6 C 0.721759 7 C -0.635369 8 H 0.074592 9 C -0.457789 10 H 0.124926 11 H 0.122931 12 H 0.143173 13 H 0.073694 14 C -0.533277 15 H 0.141844 16 H 0.137335 17 H 0.123577 18 N -0.138907 19 C -0.122119 20 C -0.109002 21 N -0.141576 22 C -0.082319 23 C 0.549803 24 C -0.448328 25 C 0.617409 26 C -0.711688 27 C 0.379182 28 C -0.533905 29 H 0.137348 30 H 0.123682 31 H 0.142121 32 H 0.073143 33 C -0.417355 34 H 0.128383 35 H 0.139422 36 H 0.116108 37 H 0.074619 38 C -0.526364 39 H 0.145541 40 H 0.132889 41 H 0.112920 42 H 0.103789 43 H 0.103876 44 H 0.145538 45 H 0.133217 46 H 0.112886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138518 2 C 0.476214 3 C -0.115870 4 C 0.400532 5 C -0.434730 6 C 0.721759 7 C -0.560777 9 C -0.066759 14 C -0.130521 18 N -0.138907 19 C -0.018244 20 C -0.005213 21 N -0.141576 22 C -0.082319 23 C 0.549803 24 C -0.373709 25 C 0.617409 26 C -0.638545 27 C 0.379182 28 C -0.130755 33 C -0.033443 38 C -0.135014 Electronic spatial extent (au): = 11964.5649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0864 Y= 0.0733 Z= -0.0213 Tot= 0.1153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.9221 YY= -129.1261 ZZ= -135.3910 XY= 0.1247 XZ= -4.5762 YZ= -0.0395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5576 YY= -0.6464 ZZ= -6.9113 XY= 0.1247 XZ= -4.5762 YZ= -0.0395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.7756 YYY= 3.6172 ZZZ= -0.3328 XYY= -0.3039 XXY= -10.6298 XXZ= -0.1640 XZZ= -0.4549 YZZ= -2.3172 YYZ= 0.3779 XYZ= -28.2177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13937.1278 YYYY= -1317.4078 ZZZZ= -866.9600 XXXY= 5.8036 XXXZ= -63.5584 YYYX= 3.7891 YYYZ= -0.4112 ZZZX= -2.9607 ZZZY= 0.6135 XXYY= -2604.2053 XXZZ= -2628.3636 YYZZ= -356.5138 XXYZ= -2.1065 YYXZ= -4.8178 ZZXY= -2.7865 N-N= 1.617308239423D+03 E-N=-5.291179339165D+03 KE= 8.822383372769D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001844126 -0.000150873 -0.002214377 2 6 -0.002098979 0.000305419 0.002832212 3 6 0.000554409 0.000415553 0.002007211 4 6 0.001382933 -0.000222543 -0.004700355 5 6 -0.000886520 0.000675178 0.006462674 6 6 -0.002921581 -0.001425462 -0.000479397 7 6 0.000731557 0.000557626 -0.002760399 8 1 0.001182894 -0.000203518 0.000759805 9 6 -0.010441721 0.000559846 0.007182798 10 1 -0.003592196 -0.010969987 -0.016287542 11 1 0.013073923 -0.007181497 0.012573670 12 1 0.002653412 0.018218832 -0.003609038 13 1 -0.000085792 -0.000245846 -0.003141796 14 6 0.001296704 -0.000506282 -0.000486864 15 1 -0.000113841 -0.000037160 -0.000147854 16 1 -0.000596708 -0.000159493 0.000262821 17 1 -0.000193083 0.000689537 0.000971794 18 7 0.000125141 -0.000434287 -0.000071790 19 6 0.000341414 0.000646735 0.000662014 20 6 -0.000321952 -0.000523004 -0.000567369 21 7 0.000064315 0.000017750 0.000083675 22 6 -0.000554342 -0.002872287 -0.000429215 23 6 0.001033854 0.003476497 -0.000265498 24 6 -0.000903219 -0.000671890 0.001348197 25 6 -0.000452371 -0.001691578 -0.001242147 26 6 0.000500003 0.001304435 0.000082130 27 6 0.000426802 0.002468588 0.000727305 28 6 -0.000837667 -0.002420251 0.000854456 29 1 0.000576436 0.000518389 -0.001736401 30 1 0.000419945 0.000339308 -0.000225720 31 1 0.000131083 0.000077173 0.000298626 32 1 0.000016948 0.000055928 0.000175304 33 6 0.001658352 0.003057694 0.001441897 34 1 -0.000095043 0.000020824 -0.000231393 35 1 -0.000249448 -0.000377693 -0.000135477 36 1 -0.001075995 -0.002068128 -0.000587518 37 1 0.000028515 0.000110518 -0.000231080 38 6 -0.000385381 -0.001036669 0.000261905 39 1 -0.000116640 -0.000156797 -0.000001303 40 1 0.000010073 0.000101035 -0.000020815 41 1 -0.000089115 -0.000105528 -0.000003266 42 1 0.000096205 0.000148263 0.000179956 43 1 -0.000121261 -0.000200020 -0.000209915 44 1 0.000332906 -0.000290547 0.000072810 45 1 0.000304777 0.000365432 -0.000080570 46 1 0.001034380 -0.000179219 0.000625840 ------------------------------------------------------------------- Cartesian Forces: Max 0.018218832 RMS 0.003291717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019803481 RMS 0.002336511 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00567 0.00623 0.00637 0.00663 0.00725 Eigenvalues --- 0.00731 0.01260 0.01448 0.01463 0.01526 Eigenvalues --- 0.01536 0.01559 0.01566 0.01573 0.01573 Eigenvalues --- 0.01912 0.01925 0.02001 0.02005 0.02039 Eigenvalues --- 0.02041 0.02129 0.02135 0.02174 0.02181 Eigenvalues --- 0.02188 0.02201 0.02203 0.02213 0.03367 Eigenvalues --- 0.03368 0.06931 0.06943 0.07096 0.07139 Eigenvalues --- 0.07165 0.07170 0.07177 0.07187 0.07195 Eigenvalues --- 0.07195 0.07225 0.07282 0.15995 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22001 0.23426 Eigenvalues --- 0.23428 0.23477 0.23478 0.24888 0.24898 Eigenvalues --- 0.24963 0.24965 0.24971 0.24973 0.24994 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.30846 0.30910 0.31036 0.31184 0.31266 Eigenvalues --- 0.31377 0.31575 0.32058 0.32103 0.34216 Eigenvalues --- 0.34323 0.34324 0.34324 0.34325 0.34347 Eigenvalues --- 0.34366 0.34412 0.34434 0.34479 0.34494 Eigenvalues --- 0.34545 0.34558 0.34559 0.34711 0.34725 Eigenvalues --- 0.34800 0.34914 0.35090 0.35311 0.35333 Eigenvalues --- 0.36636 0.41190 0.41207 0.42047 0.42053 Eigenvalues --- 0.44160 0.44167 0.44819 0.44846 0.45744 Eigenvalues --- 0.46005 0.46767 0.46877 0.47127 0.47253 Eigenvalues --- 0.75181 0.75190 RFO step: Lambda=-3.97947966D-03 EMin= 5.66591630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01061453 RMS(Int)= 0.00009663 Iteration 2 RMS(Cart)= 0.00013673 RMS(Int)= 0.00001585 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83956 0.00159 0.00000 0.00490 0.00490 2.84446 R2 2.06397 -0.00003 0.00000 -0.00009 -0.00009 2.06388 R3 2.06787 -0.00019 0.00000 -0.00054 -0.00054 2.06733 R4 2.06529 -0.00120 0.00000 -0.00345 -0.00345 2.06184 R5 2.65992 0.00074 0.00000 0.00134 0.00134 2.66126 R6 2.63368 -0.00190 0.00000 -0.00428 -0.00428 2.62940 R7 2.67097 -0.00210 0.00000 -0.00485 -0.00485 2.66612 R8 2.66255 0.00010 0.00000 0.00023 0.00023 2.66278 R9 2.62791 0.00247 0.00000 0.00543 0.00543 2.63334 R10 2.85300 0.00065 0.00000 0.00206 0.00206 2.85506 R11 2.62800 0.00132 0.00000 0.00306 0.00306 2.63106 R12 2.06146 -0.00315 0.00000 -0.00897 -0.00897 2.05249 R13 2.63135 0.00071 0.00000 0.00155 0.00155 2.63290 R14 2.85508 -0.00156 0.00000 -0.00492 -0.00492 2.85016 R15 2.05528 -0.00140 0.00000 -0.00395 -0.00395 2.05133 R16 2.12643 -0.01980 0.00000 -0.06300 -0.06300 2.06343 R17 2.12363 -0.01939 0.00000 -0.06141 -0.06141 2.06222 R18 2.12884 -0.01866 0.00000 -0.05959 -0.05959 2.06925 R19 2.06640 -0.00004 0.00000 -0.00012 -0.00012 2.06629 R20 2.06421 -0.00062 0.00000 -0.00177 -0.00177 2.06244 R21 2.05814 0.00118 0.00000 0.00336 0.00336 2.06150 R22 2.40623 -0.00005 0.00000 -0.00007 -0.00007 2.40616 R23 2.76398 0.00001 0.00000 0.00003 0.00003 2.76401 R24 2.06787 0.00002 0.00000 0.00006 0.00006 2.06793 R25 2.40618 -0.00001 0.00000 -0.00001 -0.00001 2.40617 R26 2.06785 -0.00001 0.00000 -0.00003 -0.00003 2.06781 R27 2.66263 0.00001 0.00000 0.00002 0.00002 2.66265 R28 2.67212 -0.00186 0.00000 -0.00443 -0.00443 2.66769 R29 2.65529 0.00157 0.00000 0.00352 0.00352 2.65881 R30 2.62616 -0.00103 0.00000 -0.00238 -0.00238 2.62377 R31 2.84039 0.00133 0.00000 0.00408 0.00408 2.84447 R32 2.63828 0.00009 0.00000 0.00014 0.00014 2.63842 R33 2.05173 0.00002 0.00000 0.00007 0.00007 2.05180 R34 2.62392 0.00094 0.00000 0.00214 0.00214 2.62605 R35 2.84928 -0.00004 0.00000 -0.00013 -0.00013 2.84914 R36 2.63878 0.00021 0.00000 0.00068 0.00068 2.63946 R37 2.05138 0.00006 0.00000 0.00016 0.00016 2.05154 R38 2.86307 -0.00171 0.00000 -0.00547 -0.00547 2.85760 R39 2.06788 -0.00187 0.00000 -0.00540 -0.00540 2.06248 R40 2.06001 0.00048 0.00000 0.00136 0.00136 2.06137 R41 2.06604 -0.00019 0.00000 -0.00054 -0.00054 2.06549 R42 2.06504 -0.00011 0.00000 -0.00033 -0.00033 2.06471 R43 2.06748 0.00017 0.00000 0.00048 0.00048 2.06796 R44 2.06967 -0.00239 0.00000 -0.00689 -0.00689 2.06278 R45 2.06398 0.00006 0.00000 0.00018 0.00018 2.06416 R46 2.06718 0.00001 0.00000 0.00003 0.00003 2.06721 R47 2.06124 0.00004 0.00000 0.00011 0.00011 2.06135 A1 1.93796 -0.00016 0.00000 -0.00153 -0.00153 1.93644 A2 1.94780 0.00024 0.00000 0.00117 0.00117 1.94897 A3 1.93413 -0.00019 0.00000 -0.00032 -0.00032 1.93381 A4 1.86435 -0.00034 0.00000 -0.00370 -0.00370 1.86065 A5 1.89749 0.00029 0.00000 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-0.00002 0.00000 -0.00040 -0.00040 1.88321 D1 -0.86439 0.00014 0.00000 0.00101 0.00101 -0.86338 D2 2.29200 0.00021 0.00000 0.00474 0.00474 2.29674 D3 1.21358 -0.00023 0.00000 -0.00390 -0.00390 1.20968 D4 -1.91321 -0.00016 0.00000 -0.00017 -0.00017 -1.91338 D5 -2.97513 0.00001 0.00000 -0.00074 -0.00073 -2.97586 D6 0.18126 0.00008 0.00000 0.00300 0.00300 0.18426 D7 3.10175 0.00009 0.00000 0.00393 0.00393 3.10569 D8 0.04864 -0.00002 0.00000 -0.00096 -0.00096 0.04769 D9 -0.05436 0.00001 0.00000 0.00024 0.00024 -0.05412 D10 -3.10747 -0.00010 0.00000 -0.00465 -0.00465 -3.11212 D11 -3.12025 -0.00013 0.00000 -0.00627 -0.00627 -3.12653 D12 -0.00192 0.00001 0.00000 -0.00046 -0.00046 -0.00238 D13 0.03592 -0.00006 0.00000 -0.00258 -0.00258 0.03334 D14 -3.12893 0.00009 0.00000 0.00323 0.00323 -3.12570 D15 0.03188 -0.00003 0.00000 -0.00012 -0.00012 0.03177 D16 -3.05654 -0.00004 0.00000 -0.00128 -0.00128 -3.05782 D17 3.07945 0.00012 0.00000 0.00523 0.00522 3.08467 D18 -0.00897 0.00011 0.00000 0.00406 0.00406 -0.00491 D19 -2.24127 -0.00001 0.00000 -0.00118 -0.00117 -2.24244 D20 0.99114 -0.00014 0.00000 -0.00624 -0.00624 0.98490 D21 0.01043 0.00004 0.00000 0.00220 0.00220 0.01263 D22 -3.11790 0.00000 0.00000 -0.00003 -0.00004 -3.11794 D23 3.10077 0.00007 0.00000 0.00338 0.00338 3.10415 D24 -0.02757 0.00002 0.00000 0.00115 0.00115 -0.02642 D25 -1.48438 0.00009 0.00000 0.00254 0.00254 -1.48183 D26 0.62002 0.00010 0.00000 0.00277 0.00276 0.62279 D27 2.71895 -0.00010 0.00000 0.00006 0.00006 2.71901 D28 1.71093 0.00005 0.00000 0.00125 0.00125 1.71219 D29 -2.46785 0.00007 0.00000 0.00148 0.00148 -2.46638 D30 -0.36893 -0.00014 0.00000 -0.00123 -0.00123 -0.37015 D31 -0.02875 -0.00008 0.00000 -0.00440 -0.00439 -0.03314 D32 3.09596 0.00013 0.00000 0.00573 0.00572 3.10168 D33 3.09949 -0.00003 0.00000 -0.00214 -0.00214 3.09735 D34 -0.05900 0.00017 0.00000 0.00799 0.00798 -0.05102 D35 0.00490 0.00010 0.00000 0.00460 0.00461 0.00951 D36 -3.11324 -0.00005 0.00000 -0.00126 -0.00126 -3.11449 D37 -3.11986 -0.00009 0.00000 -0.00543 -0.00544 -3.12530 D38 0.04519 -0.00024 0.00000 -0.01130 -0.01131 0.03388 D39 0.59452 -0.00007 0.00000 -0.00701 -0.00701 0.58751 D40 2.70561 -0.00016 0.00000 -0.00814 -0.00813 2.69748 D41 -1.49030 -0.00016 0.00000 -0.00816 -0.00817 -1.49848 D42 -2.56449 0.00013 0.00000 0.00340 0.00341 -2.56108 D43 -0.45340 0.00005 0.00000 0.00228 0.00228 -0.45112 D44 1.63387 0.00005 0.00000 0.00226 0.00225 1.63611 D45 -3.11613 -0.00015 0.00000 -0.00664 -0.00664 -3.12278 D46 0.03841 0.00020 0.00000 0.00799 0.00799 0.04640 D47 3.13132 0.00001 0.00000 -0.00005 -0.00005 3.13127 D48 -0.03774 0.00029 0.00000 0.01168 0.01168 -0.02605 D49 -0.02224 -0.00032 0.00000 -0.01356 -0.01356 -0.03580 D50 3.09190 -0.00004 0.00000 -0.00183 -0.00183 3.09006 D51 -3.11925 0.00011 0.00000 0.00527 0.00527 -3.11398 D52 0.05207 -0.00020 0.00000 -0.00743 -0.00743 0.04464 D53 -2.25062 -0.00001 0.00000 -0.00073 -0.00073 -2.25135 D54 0.97741 -0.00003 0.00000 -0.00142 -0.00142 0.97599 D55 -3.11351 0.00004 0.00000 0.00271 0.00271 -3.11080 D56 0.05023 -0.00003 0.00000 -0.00119 -0.00119 0.04904 D57 -0.05604 0.00007 0.00000 0.00348 0.00348 -0.05256 D58 3.10771 0.00001 0.00000 -0.00042 -0.00042 3.10728 D59 3.08234 0.00001 0.00000 0.00070 0.00071 3.08305 D60 -0.00820 0.00002 0.00000 0.00135 0.00135 -0.00685 D61 0.03031 0.00000 0.00000 0.00000 0.00000 0.03031 D62 -3.06023 0.00001 0.00000 0.00064 0.00064 -3.05959 D63 0.04045 -0.00014 0.00000 -0.00635 -0.00636 0.03409 D64 -3.12610 0.00006 0.00000 0.00118 0.00118 -3.12493 D65 -3.12342 -0.00008 0.00000 -0.00243 -0.00243 -3.12585 D66 -0.00679 0.00012 0.00000 0.00510 0.00510 -0.00169 D67 -0.86812 0.00009 0.00000 0.00228 0.00228 -0.86584 D68 1.20331 0.00004 0.00000 0.00165 0.00165 1.20496 D69 -2.97979 -0.00003 0.00000 0.00079 0.00078 -2.97900 D70 2.29608 0.00001 0.00000 -0.00173 -0.00173 2.29435 D71 -1.91567 -0.00004 0.00000 -0.00236 -0.00236 -1.91803 D72 0.18442 -0.00010 0.00000 -0.00323 -0.00323 0.18119 D73 0.00087 0.00014 0.00000 0.00557 0.00557 0.00644 D74 -3.13952 0.00006 0.00000 0.00130 0.00130 -3.13822 D75 -3.11555 -0.00006 0.00000 -0.00205 -0.00204 -3.11760 D76 0.02725 -0.00014 0.00000 -0.00632 -0.00632 0.02092 D77 -0.02817 -0.00003 0.00000 -0.00178 -0.00178 -0.02995 D78 3.10683 -0.00012 0.00000 -0.00488 -0.00488 3.10196 D79 3.11220 0.00006 0.00000 0.00254 0.00253 3.11473 D80 -0.03598 -0.00003 0.00000 -0.00056 -0.00057 -0.03654 D81 -0.80818 0.00025 0.00000 0.00479 0.00479 -0.80339 D82 1.28474 -0.00020 0.00000 -0.00127 -0.00127 1.28348 D83 -2.91027 0.00008 0.00000 0.00243 0.00243 -2.90785 D84 2.33466 0.00016 0.00000 0.00036 0.00036 2.33502 D85 -1.85560 -0.00029 0.00000 -0.00571 -0.00570 -1.86130 D86 0.23257 -0.00001 0.00000 -0.00201 -0.00201 0.23056 D87 0.01253 -0.00004 0.00000 -0.00090 -0.00090 0.01163 D88 3.10525 -0.00005 0.00000 -0.00152 -0.00152 3.10374 D89 -3.12252 0.00005 0.00000 0.00217 0.00217 -3.12035 D90 -0.02980 0.00004 0.00000 0.00156 0.00155 -0.02824 D91 0.61184 -0.00010 0.00000 -0.00155 -0.00155 0.61029 D92 2.70202 0.00014 0.00000 0.00168 0.00168 2.70370 D93 -1.49509 -0.00007 0.00000 -0.00107 -0.00107 -1.49616 D94 -2.47847 -0.00009 0.00000 -0.00092 -0.00092 -2.47939 D95 -0.38829 0.00016 0.00000 0.00231 0.00231 -0.38598 D96 1.69778 -0.00005 0.00000 -0.00043 -0.00043 1.69735 Item Value Threshold Converged? Maximum Force 0.019803 0.000450 NO RMS Force 0.002337 0.000300 NO Maximum Displacement 0.065722 0.001800 NO RMS Displacement 0.010599 0.001200 NO Predicted change in Energy=-2.019011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002039 0.009282 -0.001949 2 6 0 -0.000946 0.006719 1.503273 3 6 0 1.214618 0.006055 2.214364 4 6 0 1.214936 0.047372 3.624610 5 6 0 -0.012831 0.049375 4.283723 6 6 0 -1.228490 -0.002395 3.606985 7 6 0 -1.196823 -0.017205 2.214151 8 1 0 -2.130065 -0.031705 1.659900 9 6 0 -2.536005 -0.049903 4.357271 10 1 0 -2.485611 0.520674 5.286892 11 1 0 -3.354769 0.351221 3.757585 12 1 0 -2.800620 -1.078704 4.622915 13 1 0 -0.015253 0.103744 5.368489 14 6 0 2.484022 0.155208 4.437262 15 1 0 2.948686 -0.818496 4.614972 16 1 0 3.229900 0.782443 3.945952 17 1 0 2.266975 0.590819 5.413579 18 7 0 2.397209 0.067847 1.450703 19 6 0 3.340945 -0.769161 1.624011 20 6 0 4.565901 -0.664175 0.831669 21 7 0 5.514195 -1.494344 1.012851 22 6 0 6.719039 -1.399135 0.288551 23 6 0 7.164290 -2.574919 -0.353417 24 6 0 8.364996 -2.546039 -1.050009 25 6 0 9.163997 -1.402223 -1.101327 26 6 0 8.725227 -0.273592 -0.419568 27 6 0 7.513325 -0.237891 0.273906 28 6 0 7.143695 1.019954 1.027481 29 1 0 6.645236 0.796066 1.972260 30 1 0 8.041641 1.598119 1.249578 31 1 0 6.475195 1.666621 0.453368 32 1 0 9.348090 0.615564 -0.414553 33 6 0 10.460939 -1.401293 -1.870160 34 1 0 11.051169 -2.295825 -1.657531 35 1 0 10.280587 -1.380302 -2.949310 36 1 0 11.069726 -0.529880 -1.622061 37 1 0 8.694744 -3.448912 -1.554956 38 6 0 6.334248 -3.829452 -0.299637 39 1 0 6.032771 -4.053977 0.725952 40 1 0 5.412514 -3.728518 -0.880050 41 1 0 6.890417 -4.678764 -0.698668 42 1 0 4.592478 0.141527 0.091737 43 1 0 3.294209 -1.605092 2.328662 44 1 0 0.660169 0.785464 -0.391608 45 1 0 0.357310 -0.940977 -0.407751 46 1 0 -1.008395 0.177756 -0.388367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505224 0.000000 3 C 2.528301 1.408278 0.000000 4 C 3.825494 2.445423 1.410851 0.000000 5 C 4.285873 2.780803 2.406399 1.393502 0.000000 6 C 3.811656 2.435683 2.812160 2.443997 1.392294 7 C 2.517798 1.391417 2.411554 2.794665 2.385247 8 H 2.700355 2.135218 3.390540 3.880125 3.372493 9 C 5.042547 3.817727 4.319995 3.823064 2.526198 10 H 5.865278 4.555599 4.837040 4.084268 2.709818 11 H 5.048941 4.055703 4.835284 4.581726 3.396540 12 H 5.514085 4.329952 4.806242 4.288281 3.026447 13 H 5.371285 3.866461 3.386833 2.134868 1.086130 14 C 5.090029 3.847780 2.564159 1.510831 2.503807 15 H 5.541476 4.366232 3.074052 2.176335 3.103789 16 H 5.160342 4.123930 2.768129 2.168795 3.341674 17 H 5.900385 4.557974 3.418242 2.145351 2.601393 18 N 2.805355 2.399509 1.409083 2.474683 3.719494 19 C 3.798061 3.432900 2.338962 3.031342 4.357968 20 C 4.691966 4.664466 3.686753 4.419930 5.778461 21 N 5.806854 5.736766 4.709691 5.261349 6.605277 22 C 6.873203 6.972099 5.998496 6.596728 7.961008 23 C 7.626133 7.839181 6.975208 7.622068 8.938739 24 C 8.811094 9.111795 8.264213 8.927552 10.265128 25 C 9.339015 9.631471 8.727524 9.360736 10.738719 26 C 8.741830 8.939909 7.963984 8.535974 9.928691 27 C 7.524487 7.618100 6.595347 7.139908 8.532537 28 C 7.289904 7.231799 6.131120 6.545317 7.922184 29 H 6.978739 6.709303 5.493117 5.725290 7.087331 30 H 8.294065 8.202446 7.076278 7.392529 8.745236 31 H 6.701392 6.767421 5.790704 6.352092 7.705945 32 H 9.378846 9.563118 8.569485 9.098674 10.489100 33 C 10.721653 11.082129 10.205803 10.852635 12.234156 34 H 11.411743 11.723550 10.818870 11.408026 12.775388 35 H 10.786579 11.289785 10.525080 11.288963 12.661564 36 H 11.202654 11.515877 10.589076 11.179341 12.571273 37 H 9.487096 9.844246 9.060731 9.746765 11.052152 38 C 7.414380 7.622425 6.873276 7.525744 8.737156 39 H 7.311556 7.314316 6.474089 6.959512 8.126779 40 H 6.637741 6.995554 6.414418 7.222809 8.388766 41 H 8.364757 8.619349 7.915048 8.557931 9.738293 42 H 4.597375 4.807302 3.991720 4.888542 6.228171 43 H 4.347782 3.759953 2.633165 2.955248 4.182827 44 H 1.092159 2.152693 2.775964 4.120989 4.780531 45 H 1.093984 2.162981 2.916734 4.239374 4.809131 46 H 1.091079 2.150002 3.427167 4.589573 4.778709 6 7 8 9 10 6 C 0.000000 7 C 1.393273 0.000000 8 H 2.145888 1.085516 0.000000 9 C 1.508238 2.527339 2.727807 0.000000 10 H 2.162415 3.375208 3.686002 1.091921 0.000000 11 H 2.160737 2.678555 2.459027 1.091282 1.767181 12 H 2.159200 3.082384 3.213302 1.094998 1.760144 13 H 2.141520 3.370548 4.271348 2.720360 2.506622 14 C 3.807486 4.303554 5.388736 5.024853 5.054967 15 H 4.373884 4.857083 5.928339 5.544275 5.637059 16 H 4.539617 4.820214 5.883715 5.840176 5.876539 17 H 3.979191 4.754359 5.814774 4.959327 4.754791 18 N 4.219026 3.675208 4.533198 5.727006 6.226020 19 C 5.039827 4.637354 5.520606 6.521241 7.002080 20 C 6.458738 5.961444 6.776573 7.952627 8.424767 21 N 7.376940 6.975875 7.809782 8.836135 9.291104 22 C 8.725028 8.263083 9.058538 10.199547 10.648693 23 C 9.630235 9.112767 9.844106 11.075289 11.598120 24 C 10.963243 10.415283 11.127075 12.421803 12.934323 25 C 11.494848 10.966188 11.707200 12.981338 13.424614 26 C 10.740724 10.268850 11.055318 12.234524 12.604659 27 C 9.358644 8.926362 9.744664 10.848883 11.210895 28 C 8.820007 8.488117 9.354601 10.292166 10.541129 29 H 8.081177 7.887827 8.819789 9.523609 9.717766 30 H 9.698162 9.428091 10.309621 11.147212 11.326245 31 H 8.489858 8.049565 8.853843 9.969386 10.245594 32 H 11.332198 10.886032 11.682053 12.823606 13.135904 33 C 12.984560 12.429832 13.148022 14.475072 14.917456 34 H 13.555994 13.045894 13.779569 15.027751 15.472624 35 H 13.317000 12.659001 13.307435 14.812870 15.310929 36 H 13.374128 12.862643 13.610802 14.869389 15.250720 37 H 11.704474 11.127708 11.797843 13.139156 13.695577 38 C 9.332902 8.807348 9.481944 10.707622 11.310296 39 H 8.800090 8.412925 9.147832 10.131289 10.690764 40 H 8.838575 8.187262 8.775436 10.204935 10.884263 41 H 10.311340 9.778451 10.417634 11.655313 12.278884 42 H 6.801570 6.168131 6.905196 8.309434 8.788215 43 H 4.965638 4.764858 5.687314 6.365946 6.832007 44 H 4.491826 3.298890 3.558350 5.784913 6.497030 45 H 4.417443 3.184816 3.359909 5.645416 6.530512 46 H 4.005463 2.616603 2.344657 4.990642 5.874379 11 12 13 14 15 11 H 0.000000 12 H 1.760842 0.000000 13 H 3.715995 3.116461 0.000000 14 C 5.881484 5.429958 2.667622 0.000000 15 H 6.468144 5.755197 3.194253 1.093432 0.000000 16 H 6.601462 6.347387 3.607668 1.091395 1.757747 17 H 5.865468 5.393790 2.334060 1.090899 1.757462 18 N 6.203809 6.196364 4.601120 2.989097 3.332015 19 C 7.116177 6.841642 5.103641 3.082719 3.016976 20 C 8.504647 8.295240 6.493028 4.243337 4.117351 21 N 9.465632 9.074220 7.218051 4.861025 4.473687 22 C 10.797200 10.464860 8.568262 6.128879 5.768069 23 C 11.666758 11.238415 9.563540 7.232504 6.748424 24 C 12.994613 12.609762 10.883338 8.484853 8.025760 25 C 13.542640 13.267391 11.330715 8.816101 8.464449 26 C 12.797081 12.606346 10.489994 7.919931 7.681922 27 C 11.427972 11.224897 9.096757 6.540791 6.325969 28 C 10.868229 10.780580 8.422252 5.838403 5.817911 29 H 10.167859 9.988239 7.508382 4.878794 4.822366 30 H 11.735544 11.666165 9.171266 6.567378 6.565370 31 H 10.453531 10.533883 8.290171 5.838257 5.994249 32 H 13.373079 13.260384 11.017157 8.418282 8.264685 33 C 15.020539 14.769327 12.822394 10.287734 9.941354 34 H 15.616061 15.257701 13.326237 10.795836 10.352633 35 H 15.293905 15.117788 13.318878 10.849224 10.549443 36 H 15.420213 15.221282 13.120444 10.530862 10.243787 37 H 13.706016 13.263762 11.679877 9.352510 8.832003 38 C 11.305579 10.735173 9.376239 7.289717 6.684405 39 H 10.803817 10.102839 8.684377 6.639630 5.924896 40 H 10.724606 10.235219 9.120918 7.206470 6.688344 41 H 12.252460 11.627376 10.362001 8.316333 7.659875 42 H 8.754492 8.756622 7.005479 4.830048 4.907479 43 H 7.076573 6.533576 4.807620 2.863783 2.442403 44 H 5.789999 6.371626 5.839491 5.200158 5.733745 45 H 5.727070 5.941304 5.881769 5.403581 5.653139 46 H 4.767020 5.468429 5.842363 5.956860 6.456346 16 17 18 19 20 16 H 0.000000 17 H 1.765750 0.000000 18 N 2.725856 3.999355 0.000000 19 C 2.794855 4.166987 1.273286 0.000000 20 C 3.684611 5.277686 2.371136 1.462650 0.000000 21 N 4.359454 5.853097 3.513938 2.371164 1.273291 22 C 5.505448 7.074369 4.709655 3.686711 2.339048 23 C 6.725763 8.201454 5.741440 4.667864 3.436132 24 C 7.899850 9.423572 6.978571 5.962278 4.638453 25 C 8.090816 9.694593 7.379932 6.460354 5.042190 26 C 7.097294 8.745389 6.607443 5.780336 4.360979 27 C 5.733475 7.391021 5.258610 4.417441 3.029873 28 C 4.887911 6.573006 4.859502 4.244725 3.085394 29 H 3.944637 5.572609 4.341435 3.672812 2.785118 30 H 5.575716 7.190294 5.851649 5.276434 4.168140 31 H 4.848902 6.593191 4.492297 4.138474 3.036631 32 H 7.514925 9.171147 7.217613 6.492996 5.104913 33 C 9.533298 11.142819 8.843656 7.956327 6.526461 34 H 10.101831 11.640248 9.494161 8.517439 7.135622 35 H 10.096251 11.749094 9.143572 8.333510 6.889578 36 H 9.705042 11.324515 9.220180 8.386197 6.952594 37 H 8.833396 10.305151 7.814124 6.778647 5.522507 38 C 6.995111 8.289894 5.809725 4.693150 3.798142 39 H 6.451003 7.597973 5.543646 4.340789 3.695083 40 H 6.957217 8.255959 5.379300 4.395397 3.610670 41 H 8.049638 9.300768 6.880337 5.768759 4.884899 42 H 4.137918 5.825103 2.582910 2.177970 1.094240 43 H 2.884456 3.923512 2.091446 1.094302 2.177961 44 H 5.041622 6.026599 2.631804 3.696775 4.341958 45 H 5.493331 6.315149 2.938157 3.613816 4.396024 46 H 6.092217 6.675420 3.872001 4.884985 5.768024 21 22 23 24 25 21 N 0.000000 22 C 1.409015 0.000000 23 C 2.399406 1.411680 0.000000 24 C 3.672672 2.411702 1.388441 0.000000 25 C 4.218921 2.812400 2.435860 1.396192 0.000000 26 C 3.721932 2.406879 2.781547 2.385631 1.389648 27 C 2.474113 1.406981 2.444803 2.793858 2.443697 28 C 2.996194 2.564828 3.851028 4.303934 3.805311 29 H 2.728679 2.767531 4.128163 4.823002 4.541318 30 H 4.000918 3.414144 4.555610 4.750442 3.973473 31 H 3.350857 3.079852 4.372233 4.855718 4.366295 32 H 4.603037 3.386042 3.866769 3.371352 2.139395 33 C 5.726315 4.319937 3.813896 2.525088 1.507701 34 H 6.199306 4.833077 4.109310 2.765360 2.160857 35 H 6.199211 4.813390 4.228129 2.938669 2.159234 36 H 6.223896 4.830582 4.587382 3.421652 2.159617 37 H 4.530990 3.391683 2.133037 1.085765 2.148235 38 C 2.801400 2.529915 1.505230 2.516773 3.813349 39 H 2.627347 2.776772 2.152437 3.296541 4.491695 40 H 2.930009 2.915246 2.162603 3.185011 4.419756 41 H 3.868310 3.429277 2.149504 2.616551 4.008369 42 H 2.091432 2.633370 3.767156 4.770586 4.970448 43 H 2.583014 3.991733 4.807457 6.165523 6.801500 44 H 5.543609 6.476496 7.321013 8.420022 8.809357 45 H 5.377527 6.416100 7.000550 8.192177 8.845990 46 H 6.877754 7.915683 8.623875 9.783521 10.319021 26 27 28 29 30 26 C 0.000000 27 C 1.396741 0.000000 28 C 2.503688 1.512176 0.000000 29 H 3.345351 2.169574 1.091419 0.000000 30 H 2.599354 2.145224 1.090829 1.765080 0.000000 31 H 3.096625 2.176485 1.093012 1.758924 1.758521 32 H 1.085626 2.137457 2.665024 3.610385 2.332715 33 C 2.527572 3.826088 5.026218 5.843985 4.958048 34 H 3.321443 4.525691 5.785502 6.492104 5.715885 35 H 3.169156 4.399087 5.605015 6.494167 5.613780 36 H 2.647329 4.040784 4.983551 5.852640 4.684442 37 H 3.372342 3.879580 5.389388 5.887408 5.810721 38 C 4.286642 3.823413 5.092464 5.162717 5.896930 39 H 4.780464 4.118118 5.202869 5.044929 6.021289 40 H 4.808599 4.234324 5.402190 5.488819 6.310363 41 H 4.780163 4.588602 5.959793 6.096534 6.672349 42 H 4.184898 2.951016 2.855864 2.859825 3.919053 43 H 6.230699 4.887965 4.837611 4.137869 5.827786 44 H 8.134343 6.961029 6.641153 6.434983 7.605263 45 H 8.394497 7.222711 7.208340 6.944047 8.260914 46 H 9.744130 8.557516 8.316880 8.033239 9.306097 31 32 33 34 35 31 H 0.000000 32 H 3.179864 0.000000 33 C 5.540490 2.724873 0.000000 34 H 6.410648 3.594671 1.092598 0.000000 35 H 5.944995 3.358277 1.094318 1.760872 0.000000 36 H 5.499249 2.394608 1.091574 1.766399 1.762823 37 H 5.926925 4.271691 2.722415 2.625427 2.956056 38 C 5.549207 5.371650 5.039056 5.142493 5.347214 39 H 5.744152 5.839238 5.777993 5.827212 6.220934 40 H 5.658164 5.880179 5.646494 5.869541 5.787408 41 H 6.462470 5.843868 4.986265 4.889751 5.238177 42 H 2.449758 4.805923 6.377160 7.121468 6.627105 43 H 4.933509 7.007569 8.308650 8.748558 8.758824 44 H 5.941797 8.689613 10.150031 10.911910 10.187484 45 H 6.705939 9.124528 10.219289 10.851552 10.252998 46 H 7.676546 10.365768 11.671963 12.375882 11.680201 36 37 38 39 40 36 H 0.000000 37 H 3.763746 0.000000 38 C 5.921211 2.700478 0.000000 39 H 6.580527 3.557351 1.092306 0.000000 40 H 6.541094 3.362546 1.093920 1.752109 0.000000 41 H 5.960916 2.345498 1.090817 1.776361 1.766371 42 H 6.733694 5.694861 4.353804 4.480952 4.073583 43 H 8.787660 6.902749 4.593209 4.008171 4.392265 44 H 10.564233 9.156294 7.314443 7.316692 6.572625 45 H 10.788856 8.781722 6.639184 6.571675 5.792110 46 H 12.161568 10.424229 8.365404 8.290192 7.531852 41 42 43 44 45 41 H 0.000000 42 H 5.398192 0.000000 43 H 5.616485 3.120900 0.000000 44 H 8.292652 4.013892 4.478035 0.000000 45 H 7.532409 4.399768 4.068708 1.752878 0.000000 46 H 9.277570 5.621529 5.391956 1.775788 1.765527 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.233089 -2.020865 1.826477 2 6 0 3.813988 -0.979032 0.908415 3 6 0 2.983375 -0.006014 0.319719 4 6 0 3.534909 0.996162 -0.506087 5 6 0 4.906878 0.968520 -0.748540 6 6 0 5.742897 -0.012347 -0.221800 7 6 0 5.173036 -0.973828 0.610079 8 1 0 5.805236 -1.735668 1.055351 9 6 0 7.215142 -0.038206 -0.548306 10 1 0 7.615658 0.969858 -0.673553 11 1 0 7.788824 -0.535665 0.235480 12 1 0 7.402191 -0.579079 -1.481842 13 1 0 5.336979 1.751962 -1.365720 14 6 0 2.711397 2.126135 -1.078453 15 1 0 2.209503 1.845957 -2.008612 16 1 0 1.938285 2.458857 -0.383660 17 1 0 3.352707 2.979415 -1.303608 18 7 0 1.621750 -0.030213 0.681529 19 6 0 0.703201 -0.041566 -0.200172 20 6 0 -0.701486 -0.042842 0.207501 21 7 0 -1.620094 -0.042813 -0.674218 22 6 0 -2.981654 -0.010793 -0.313033 23 6 0 -3.813696 -0.988429 -0.900207 24 6 0 -5.170855 -0.978837 -0.607301 25 6 0 -5.743551 -0.008784 0.217544 26 6 0 -4.909178 0.970556 0.742746 27 6 0 -3.533225 0.993314 0.503748 28 6 0 -2.714314 2.127663 1.077607 29 1 0 -1.929504 2.450175 0.391129 30 1 0 -3.357220 2.985246 1.280416 31 1 0 -2.230085 1.855390 2.018917 32 1 0 -5.338591 1.756445 1.356397 33 6 0 -7.220435 -0.028040 0.520208 34 1 0 -7.810991 -0.186631 -0.385254 35 1 0 -7.470669 -0.834435 1.216371 36 1 0 -7.545706 0.910013 0.973848 37 1 0 -5.803353 -1.742666 -1.049338 38 6 0 -3.228644 -2.035806 -1.809291 39 1 0 -2.591831 -1.579785 -2.570636 40 1 0 -2.599485 -2.741625 -1.259165 41 1 0 -4.017964 -2.604412 -2.302791 42 1 0 -0.889420 -0.059244 1.285357 43 1 0 0.891227 -0.075809 -1.277656 44 1 0 2.598042 -1.560996 2.586771 45 1 0 2.604819 -2.732863 1.283213 46 1 0 4.024527 -2.585012 2.322278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8161444 0.0927786 0.0902504 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7568444364 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.44D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000320 0.000053 -0.000150 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338448427 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298081 0.000035554 -0.000569387 2 6 -0.000649496 0.000002070 0.000571790 3 6 0.000465752 0.000066073 0.001008327 4 6 0.000169229 -0.000101144 -0.001547704 5 6 -0.000575357 0.000124616 0.000965451 6 6 -0.000256273 -0.000135593 0.000240406 7 6 0.000520836 0.000053869 -0.000712359 8 1 -0.000042474 -0.000083599 0.000081959 9 6 0.000208812 -0.000167566 0.000156793 10 1 0.000104255 0.000106878 -0.000043446 11 1 -0.000068866 0.000177599 -0.000135016 12 1 0.000096588 -0.000006298 -0.000114480 13 1 0.000023739 -0.000063753 -0.000211357 14 6 0.000268922 -0.000144397 0.000286895 15 1 -0.000105393 0.000091924 0.000013939 16 1 -0.000051505 0.000063220 0.000033745 17 1 -0.000035457 0.000056450 0.000013225 18 7 -0.000025490 -0.000035441 -0.000227956 19 6 -0.000305547 -0.000321826 -0.000462327 20 6 0.000238171 0.000446370 0.000455075 21 7 0.000014833 0.000146763 0.000016377 22 6 -0.000265132 -0.000987952 -0.000179505 23 6 0.000190044 0.000908908 0.000182275 24 6 0.000084104 -0.000101772 0.000008338 25 6 -0.000101291 -0.000671108 -0.000242389 26 6 -0.000125311 0.000144110 0.000119334 27 6 0.000257362 0.000755109 0.000050680 28 6 0.000025846 -0.000665379 0.000066308 29 1 -0.000052977 0.000098921 -0.000069019 30 1 -0.000006052 0.000153305 -0.000037493 31 1 -0.000034337 0.000175825 0.000006980 32 1 -0.000048621 -0.000049071 0.000032335 33 6 0.000202020 0.000576069 0.000255005 34 1 0.000010967 -0.000120374 -0.000087849 35 1 -0.000035574 -0.000150402 -0.000097532 36 1 -0.000139876 -0.000177165 -0.000002419 37 1 0.000058174 0.000064980 -0.000063348 38 6 -0.000137441 -0.000391318 0.000053504 39 1 0.000040088 0.000039398 -0.000047855 40 1 0.000012239 0.000057998 -0.000020005 41 1 0.000022996 0.000035986 -0.000018556 42 1 -0.000062906 -0.000081698 -0.000088512 43 1 0.000062222 0.000067420 0.000063750 44 1 0.000134457 -0.000032419 0.000028611 45 1 0.000120407 0.000029003 0.000086967 46 1 0.000091391 0.000009859 0.000180444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547704 RMS 0.000307431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635029 RMS 0.000138478 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-03 DEPred=-2.02D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6394D-01 Trust test= 1.01D+00 RLast= 1.21D-01 DXMaxT set to 3.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00622 0.00637 0.00663 0.00725 Eigenvalues --- 0.00731 0.01260 0.01448 0.01464 0.01527 Eigenvalues --- 0.01536 0.01559 0.01566 0.01573 0.01574 Eigenvalues --- 0.01911 0.01925 0.02001 0.02005 0.02040 Eigenvalues --- 0.02051 0.02129 0.02135 0.02174 0.02180 Eigenvalues --- 0.02188 0.02201 0.02203 0.02212 0.03367 Eigenvalues --- 0.03368 0.06919 0.06953 0.07034 0.07085 Eigenvalues --- 0.07132 0.07140 0.07165 0.07166 0.07168 Eigenvalues --- 0.07190 0.07207 0.07216 0.15964 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16124 0.22000 0.22001 0.23410 Eigenvalues --- 0.23432 0.23467 0.23478 0.24826 0.24900 Eigenvalues --- 0.24922 0.24966 0.24969 0.24975 0.24995 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25004 Eigenvalues --- 0.30741 0.30914 0.31024 0.31171 0.31346 Eigenvalues --- 0.31575 0.31753 0.32077 0.32219 0.34200 Eigenvalues --- 0.34319 0.34324 0.34324 0.34325 0.34349 Eigenvalues --- 0.34366 0.34415 0.34440 0.34475 0.34497 Eigenvalues --- 0.34544 0.34559 0.34561 0.34689 0.34725 Eigenvalues --- 0.34799 0.34913 0.35091 0.35311 0.35334 Eigenvalues --- 0.36636 0.41168 0.41203 0.42015 0.42048 Eigenvalues --- 0.44160 0.44167 0.44735 0.44845 0.45747 Eigenvalues --- 0.45993 0.46762 0.46882 0.47119 0.47262 Eigenvalues --- 0.75181 0.75190 RFO step: Lambda=-2.69800224D-05 EMin= 5.66591490D-03 Quartic linear search produced a step of 0.00060. Iteration 1 RMS(Cart)= 0.00477122 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84446 0.00027 0.00000 0.00087 0.00087 2.84534 R2 2.06388 0.00005 0.00000 0.00013 0.00013 2.06402 R3 2.06733 -0.00002 0.00000 -0.00005 -0.00005 2.06727 R4 2.06184 -0.00015 0.00000 -0.00045 -0.00045 2.06139 R5 2.66126 0.00021 0.00000 0.00043 0.00043 2.66169 R6 2.62940 -0.00054 0.00000 -0.00124 -0.00124 2.62816 R7 2.66612 -0.00058 0.00000 -0.00136 -0.00136 2.66476 R8 2.66278 0.00008 0.00000 0.00019 0.00019 2.66297 R9 2.63334 0.00064 0.00000 0.00143 0.00144 2.63477 R10 2.85506 0.00026 0.00000 0.00084 0.00084 2.85590 R11 2.63106 -0.00008 0.00000 -0.00009 -0.00009 2.63097 R12 2.05249 -0.00021 -0.00001 -0.00067 -0.00068 2.05181 R13 2.63290 0.00025 0.00000 0.00054 0.00054 2.63344 R14 2.85016 -0.00037 0.00000 -0.00120 -0.00120 2.84895 R15 2.05133 -0.00001 0.00000 -0.00004 -0.00004 2.05129 R16 2.06343 0.00002 -0.00004 -0.00032 -0.00036 2.06307 R17 2.06222 0.00019 -0.00004 0.00022 0.00018 2.06240 R18 2.06925 -0.00004 -0.00004 -0.00052 -0.00056 2.06869 R19 2.06629 -0.00012 0.00000 -0.00036 -0.00036 2.06592 R20 2.06244 -0.00001 0.00000 -0.00005 -0.00005 2.06239 R21 2.06150 0.00004 0.00000 0.00014 0.00014 2.06164 R22 2.40616 -0.00007 0.00000 -0.00009 -0.00009 2.40607 R23 2.76401 -0.00001 0.00000 -0.00004 -0.00004 2.76397 R24 2.06793 -0.00001 0.00000 -0.00004 -0.00004 2.06789 R25 2.40617 0.00005 0.00000 0.00007 0.00007 2.40624 R26 2.06781 0.00000 0.00000 -0.00001 -0.00001 2.06781 R27 2.66265 0.00000 0.00000 -0.00001 -0.00001 2.66264 R28 2.66769 -0.00029 0.00000 -0.00072 -0.00072 2.66697 R29 2.65881 0.00032 0.00000 0.00075 0.00075 2.65956 R30 2.62377 0.00004 0.00000 0.00004 0.00004 2.62381 R31 2.84447 0.00025 0.00000 0.00080 0.00080 2.84527 R32 2.63842 -0.00028 0.00000 -0.00062 -0.00062 2.63780 R33 2.05180 -0.00001 0.00000 -0.00002 -0.00002 2.05178 R34 2.62605 0.00033 0.00000 0.00073 0.00073 2.62678 R35 2.84914 0.00000 0.00000 0.00000 0.00000 2.84914 R36 2.63946 -0.00008 0.00000 -0.00015 -0.00015 2.63931 R37 2.05154 -0.00007 0.00000 -0.00019 -0.00019 2.05135 R38 2.85760 -0.00020 0.00000 -0.00067 -0.00068 2.85692 R39 2.06248 -0.00006 0.00000 -0.00020 -0.00020 2.06228 R40 2.06137 0.00007 0.00000 0.00021 0.00021 2.06157 R41 2.06549 0.00012 0.00000 0.00035 0.00035 2.06585 R42 2.06471 0.00009 0.00000 0.00025 0.00025 2.06496 R43 2.06796 0.00010 0.00000 0.00030 0.00030 2.06826 R44 2.06278 -0.00022 0.00000 -0.00069 -0.00069 2.06208 R45 2.06416 -0.00006 0.00000 -0.00019 -0.00018 2.06397 R46 2.06721 0.00001 0.00000 0.00002 0.00002 2.06722 R47 2.06135 -0.00001 0.00000 -0.00003 -0.00003 2.06132 A1 1.93644 -0.00004 0.00000 -0.00040 -0.00040 1.93604 A2 1.94897 -0.00010 0.00000 -0.00075 -0.00075 1.94821 A3 1.93381 -0.00013 0.00000 -0.00053 -0.00053 1.93328 A4 1.86065 -0.00001 0.00000 -0.00062 -0.00062 1.86002 A5 1.89986 0.00013 0.00000 0.00108 0.00108 1.90094 A6 1.88149 0.00017 0.00000 0.00131 0.00131 1.88280 A7 2.10083 -0.00016 0.00000 -0.00057 -0.00057 2.10026 A8 2.10634 -0.00002 0.00000 -0.00002 -0.00002 2.10631 A9 2.07587 0.00019 0.00000 0.00059 0.00059 2.07647 A10 2.10006 -0.00010 0.00000 -0.00050 -0.00050 2.09956 A11 2.03839 -0.00036 0.00000 -0.00141 -0.00141 2.03698 A12 2.14153 0.00046 0.00000 0.00183 0.00183 2.14336 A13 2.06307 0.00015 0.00000 0.00070 0.00070 2.06377 A14 2.14115 0.00034 0.00000 0.00126 0.00126 2.14241 A15 2.07781 -0.00049 0.00000 -0.00205 -0.00205 2.07576 A16 2.14044 -0.00024 0.00000 -0.00086 -0.00086 2.13958 A17 2.06512 0.00010 0.00000 0.00029 0.00029 2.06540 A18 2.07757 0.00014 0.00000 0.00058 0.00058 2.07815 A19 2.05608 0.00001 0.00000 0.00017 0.00017 2.05625 A20 2.11333 -0.00012 0.00000 -0.00055 -0.00056 2.11278 A21 2.11375 0.00011 0.00000 0.00039 0.00039 2.11415 A22 2.12951 -0.00001 0.00000 -0.00011 -0.00011 2.12939 A23 2.06948 0.00010 0.00000 0.00066 0.00066 2.07015 A24 2.08407 -0.00009 0.00000 -0.00054 -0.00054 2.08352 A25 1.94663 -0.00015 0.00001 -0.00093 -0.00093 1.94570 A26 1.94495 -0.00008 0.00001 -0.00057 -0.00056 1.94439 A27 1.93882 -0.00011 0.00001 -0.00039 -0.00038 1.93844 A28 1.88641 0.00006 -0.00001 -0.00018 -0.00019 1.88622 A29 1.87085 0.00018 -0.00001 0.00129 0.00128 1.87213 A30 1.87272 0.00013 -0.00001 0.00092 0.00091 1.87363 A31 1.96148 -0.00001 0.00000 0.00014 0.00014 1.96162 A32 1.95298 0.00000 0.00000 0.00001 0.00001 1.95299 A33 1.92065 -0.00007 0.00000 -0.00064 -0.00064 1.92001 A34 1.86975 0.00007 0.00000 0.00086 0.00087 1.87061 A35 1.86992 0.00003 0.00000 0.00009 0.00009 1.87002 A36 1.88533 -0.00002 0.00000 -0.00046 -0.00046 1.88486 A37 2.11701 0.00008 0.00000 0.00031 0.00031 2.11732 A38 2.09418 -0.00001 0.00000 0.00002 0.00000 2.09418 A39 2.16294 0.00003 0.00000 0.00025 0.00023 2.16317 A40 2.02576 -0.00001 0.00000 -0.00001 -0.00003 2.02573 A41 2.09422 0.00000 0.00000 -0.00005 -0.00007 2.09414 A42 2.02584 -0.00001 0.00000 -0.00012 -0.00014 2.02570 A43 2.16301 0.00001 0.00000 0.00001 -0.00001 2.16300 A44 2.11722 -0.00002 0.00000 -0.00009 -0.00009 2.11713 A45 2.03442 0.00039 0.00000 0.00160 0.00160 2.03601 A46 2.14581 -0.00032 0.00000 -0.00127 -0.00127 2.14455 A47 2.09976 -0.00007 0.00000 -0.00027 -0.00027 2.09948 A48 2.07555 0.00025 0.00000 0.00094 0.00095 2.07649 A49 2.09902 0.00002 0.00000 0.00009 0.00009 2.09911 A50 2.10847 -0.00027 0.00000 -0.00104 -0.00104 2.10743 A51 2.12984 -0.00011 0.00000 -0.00055 -0.00055 2.12929 A52 2.06993 0.00015 0.00000 0.00092 0.00092 2.07085 A53 2.08329 -0.00005 0.00000 -0.00036 -0.00036 2.08293 A54 2.05628 0.00000 0.00000 0.00000 0.00000 2.05629 A55 2.10775 0.00017 0.00000 0.00071 0.00071 2.10846 A56 2.11914 -0.00017 0.00000 -0.00071 -0.00072 2.11843 A57 2.13921 0.00007 0.00000 0.00037 0.00037 2.13958 A58 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A59 2.06529 -0.00006 0.00000 -0.00037 -0.00037 2.06492 A60 2.06451 -0.00014 0.00000 -0.00049 -0.00049 2.06401 A61 2.14522 -0.00013 0.00000 -0.00055 -0.00055 2.14467 A62 2.07233 0.00027 0.00000 0.00103 0.00103 2.07336 A63 1.95237 0.00010 0.00000 0.00086 0.00086 1.95323 A64 1.91891 0.00009 0.00000 0.00058 0.00058 1.91949 A65 1.96046 0.00010 0.00000 0.00039 0.00039 1.96085 A66 1.88434 -0.00003 0.00000 0.00030 0.00031 1.88464 A67 1.87206 -0.00012 0.00000 -0.00081 -0.00081 1.87124 A68 1.87217 -0.00016 0.00000 -0.00144 -0.00144 1.87072 A69 1.94437 0.00002 0.00000 -0.00005 -0.00006 1.94432 A70 1.94026 -0.00004 0.00000 -0.00042 -0.00042 1.93983 A71 1.94373 -0.00002 0.00000 0.00027 0.00027 1.94400 A72 1.87197 -0.00010 0.00000 -0.00126 -0.00126 1.87071 A73 1.88397 0.00004 0.00000 0.00052 0.00052 1.88449 A74 1.87626 0.00009 0.00000 0.00095 0.00095 1.87721 A75 1.93592 -0.00002 0.00000 -0.00010 -0.00010 1.93582 A76 1.94850 -0.00008 0.00000 -0.00052 -0.00052 1.94798 A77 1.93339 -0.00004 0.00000 -0.00024 -0.00024 1.93314 A78 1.85937 0.00005 0.00000 0.00034 0.00034 1.85971 A79 1.90091 0.00004 0.00000 0.00034 0.00034 1.90125 A80 1.88321 0.00005 0.00000 0.00022 0.00022 1.88344 D1 -0.86338 0.00006 0.00000 0.00192 0.00192 -0.86146 D2 2.29674 0.00006 0.00000 0.00181 0.00181 2.29855 D3 1.20968 -0.00005 0.00000 0.00038 0.00038 1.21006 D4 -1.91338 -0.00005 0.00000 0.00027 0.00027 -1.91311 D5 -2.97586 0.00001 0.00000 0.00118 0.00118 -2.97468 D6 0.18426 0.00001 0.00000 0.00106 0.00107 0.18533 D7 3.10569 0.00000 0.00000 -0.00045 -0.00044 3.10524 D8 0.04769 -0.00001 0.00000 0.00047 0.00047 0.04816 D9 -0.05412 0.00000 0.00000 -0.00034 -0.00034 -0.05445 D10 -3.11212 -0.00001 0.00000 0.00058 0.00058 -3.11154 D11 -3.12653 0.00001 0.00000 0.00066 0.00066 -3.12587 D12 -0.00238 0.00002 0.00000 0.00125 0.00125 -0.00113 D13 0.03334 0.00001 0.00000 0.00056 0.00055 0.03389 D14 -3.12570 0.00003 0.00000 0.00114 0.00114 -3.12456 D15 0.03177 0.00000 0.00000 0.00000 0.00000 0.03176 D16 -3.05782 0.00005 0.00000 0.00215 0.00215 -3.05567 D17 3.08467 -0.00004 0.00000 -0.00114 -0.00114 3.08353 D18 -0.00491 0.00001 0.00000 0.00101 0.00101 -0.00390 D19 -2.24244 0.00005 0.00000 0.00352 0.00352 -2.23892 D20 0.98490 0.00008 0.00000 0.00459 0.00459 0.98949 D21 0.01263 -0.00001 0.00000 0.00011 0.00011 0.01273 D22 -3.11794 -0.00001 0.00000 0.00015 0.00015 -3.11779 D23 3.10415 -0.00003 0.00000 -0.00187 -0.00186 3.10228 D24 -0.02642 -0.00003 0.00000 -0.00182 -0.00182 -0.02824 D25 -1.48183 -0.00005 0.00000 -0.00224 -0.00224 -1.48407 D26 0.62279 0.00003 0.00000 -0.00101 -0.00101 0.62178 D27 2.71901 -0.00004 0.00000 -0.00202 -0.00202 2.71699 D28 1.71219 -0.00002 0.00000 -0.00015 -0.00015 1.71203 D29 -2.46638 0.00006 0.00000 0.00108 0.00108 -2.46530 D30 -0.37015 -0.00001 0.00000 0.00007 0.00007 -0.37008 D31 -0.03314 0.00002 0.00000 0.00008 0.00008 -0.03306 D32 3.10168 0.00006 0.00000 0.00271 0.00271 3.10439 D33 3.09735 0.00001 0.00000 0.00004 0.00004 3.09739 D34 -0.05102 0.00005 0.00000 0.00266 0.00267 -0.04835 D35 0.00951 -0.00001 0.00000 -0.00041 -0.00040 0.00911 D36 -3.11449 -0.00003 0.00000 -0.00101 -0.00101 -3.11550 D37 -3.12530 -0.00005 0.00000 -0.00303 -0.00303 -3.12833 D38 0.03388 -0.00007 -0.00001 -0.00363 -0.00363 0.03024 D39 0.58751 0.00000 0.00000 -0.00455 -0.00455 0.58296 D40 2.69748 -0.00009 0.00000 -0.00582 -0.00582 2.69165 D41 -1.49848 -0.00005 0.00000 -0.00529 -0.00530 -1.50377 D42 -2.56108 0.00004 0.00000 -0.00184 -0.00184 -2.56292 D43 -0.45112 -0.00005 0.00000 -0.00311 -0.00311 -0.45423 D44 1.63611 -0.00001 0.00000 -0.00258 -0.00258 1.63353 D45 -3.12278 0.00027 0.00000 0.01023 0.01023 -3.11254 D46 0.04640 0.00003 0.00000 -0.00154 -0.00154 0.04486 D47 3.13127 0.00000 0.00000 0.00035 0.00035 3.13162 D48 -0.02605 -0.00022 0.00001 -0.01069 -0.01069 -0.03674 D49 -0.03580 0.00023 -0.00001 0.01123 0.01122 -0.02458 D50 3.09006 0.00000 0.00000 0.00019 0.00019 3.09025 D51 -3.11398 -0.00022 0.00000 -0.00873 -0.00873 -3.12271 D52 0.04464 0.00003 0.00000 0.00323 0.00322 0.04786 D53 -2.25135 -0.00004 0.00000 -0.00235 -0.00235 -2.25371 D54 0.97599 -0.00005 0.00000 -0.00311 -0.00311 0.97288 D55 -3.11080 0.00000 0.00000 -0.00032 -0.00032 -3.11113 D56 0.04904 0.00001 0.00000 0.00000 0.00000 0.04904 D57 -0.05256 0.00000 0.00000 0.00035 0.00036 -0.05220 D58 3.10728 0.00001 0.00000 0.00068 0.00068 3.10797 D59 3.08305 0.00002 0.00000 0.00013 0.00013 3.08317 D60 -0.00685 0.00001 0.00000 0.00044 0.00044 -0.00642 D61 0.03031 -0.00002 0.00000 -0.00074 -0.00074 0.02956 D62 -3.05959 -0.00002 0.00000 -0.00043 -0.00043 -3.06002 D63 0.03409 0.00001 0.00000 0.00002 0.00001 0.03410 D64 -3.12493 0.00002 0.00000 0.00100 0.00100 -3.12392 D65 -3.12585 0.00000 0.00000 -0.00030 -0.00030 -3.12616 D66 -0.00169 0.00002 0.00000 0.00068 0.00069 -0.00100 D67 -0.86584 0.00000 0.00000 -0.00099 -0.00099 -0.86683 D68 1.20496 0.00000 0.00000 -0.00097 -0.00097 1.20400 D69 -2.97900 -0.00002 0.00000 -0.00120 -0.00120 -2.98020 D70 2.29435 0.00000 0.00000 -0.00068 -0.00068 2.29367 D71 -1.91803 0.00000 0.00000 -0.00065 -0.00066 -1.91869 D72 0.18119 -0.00002 0.00000 -0.00089 -0.00089 0.18030 D73 0.00644 0.00000 0.00000 0.00000 0.00001 0.00645 D74 -3.13822 0.00000 0.00000 -0.00001 -0.00001 -3.13823 D75 -3.11760 -0.00002 0.00000 -0.00100 -0.00100 -3.11860 D76 0.02092 -0.00002 0.00000 -0.00102 -0.00102 0.01990 D77 -0.02995 -0.00001 0.00000 -0.00039 -0.00039 -0.03034 D78 3.10196 -0.00001 0.00000 -0.00030 -0.00030 3.10166 D79 3.11473 -0.00001 0.00000 -0.00038 -0.00037 3.11436 D80 -0.03654 -0.00001 0.00000 -0.00029 -0.00029 -0.03683 D81 -0.80339 0.00006 0.00000 0.00060 0.00060 -0.80279 D82 1.28348 -0.00007 0.00000 -0.00132 -0.00132 1.28216 D83 -2.90785 0.00001 0.00000 -0.00021 -0.00021 -2.90806 D84 2.33502 0.00006 0.00000 0.00058 0.00058 2.33560 D85 -1.86130 -0.00007 0.00000 -0.00133 -0.00133 -1.86263 D86 0.23056 0.00000 0.00000 -0.00023 -0.00023 0.23033 D87 0.01163 0.00002 0.00000 0.00075 0.00075 0.01238 D88 3.10374 0.00001 0.00000 0.00041 0.00040 3.10414 D89 -3.12035 0.00001 0.00000 0.00066 0.00066 -3.11969 D90 -0.02824 0.00001 0.00000 0.00031 0.00032 -0.02793 D91 0.61029 -0.00005 0.00000 -0.00192 -0.00192 0.60837 D92 2.70370 0.00005 0.00000 -0.00059 -0.00059 2.70311 D93 -1.49616 -0.00003 0.00000 -0.00177 -0.00177 -1.49792 D94 -2.47939 -0.00004 0.00000 -0.00157 -0.00157 -2.48096 D95 -0.38598 0.00006 0.00000 -0.00024 -0.00024 -0.38621 D96 1.69735 -0.00003 0.00000 -0.00141 -0.00141 1.69594 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.021708 0.001800 NO RMS Displacement 0.004767 0.001200 NO Predicted change in Energy=-1.349830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000677 0.003058 -0.001459 2 6 0 -0.000622 0.002924 1.504227 3 6 0 1.215054 0.002829 2.215581 4 6 0 1.214526 0.046954 3.625022 5 6 0 -0.013859 0.051159 4.284581 6 6 0 -1.228977 -0.001271 3.607018 7 6 0 -1.196455 -0.019132 2.213954 8 1 0 -2.129638 -0.035167 1.659690 9 6 0 -2.536276 -0.042857 4.356752 10 1 0 -2.482712 0.528136 5.285715 11 1 0 -3.352672 0.362708 3.756654 12 1 0 -2.805222 -1.070327 4.621977 13 1 0 -0.016474 0.107835 5.368870 14 6 0 2.482347 0.158292 4.440001 15 1 0 2.946976 -0.814350 4.622378 16 1 0 3.228541 0.784863 3.948384 17 1 0 2.262521 0.597417 5.414204 18 7 0 2.396754 0.063461 1.450268 19 6 0 3.339163 -0.775597 1.620491 20 6 0 4.568183 -0.663796 0.835443 21 7 0 5.514976 -1.496422 1.013441 22 6 0 6.719541 -1.401172 0.288694 23 6 0 7.165357 -2.575060 -0.355508 24 6 0 8.365674 -2.545185 -1.052772 25 6 0 9.163980 -1.401214 -1.102427 26 6 0 8.724905 -0.273642 -0.418329 27 6 0 7.513233 -0.239023 0.275444 28 6 0 7.142383 1.016802 1.031066 29 1 0 6.642590 0.791693 1.974725 30 1 0 8.039507 1.595802 1.254841 31 1 0 6.474340 1.664923 0.457707 32 1 0 9.347470 0.615591 -0.411798 33 6 0 10.460768 -1.397381 -1.871508 34 1 0 11.051693 -2.292175 -1.661253 35 1 0 10.279687 -1.375668 -2.950681 36 1 0 11.068636 -0.526145 -1.622151 37 1 0 8.695459 -3.446566 -1.560333 38 6 0 6.335949 -3.830626 -0.304278 39 1 0 6.035583 -4.057922 0.720922 40 1 0 5.413800 -3.728257 -0.883796 41 1 0 6.892453 -4.678317 -0.706241 42 1 0 4.594736 0.142420 0.096073 43 1 0 3.292780 -1.611978 2.324601 44 1 0 0.663806 0.777184 -0.391534 45 1 0 0.358231 -0.948424 -0.404703 46 1 0 -1.006467 0.172571 -0.388222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505687 0.000000 3 C 2.528492 1.408507 0.000000 4 C 3.824920 2.444646 1.410132 0.000000 5 C 4.286331 2.780804 2.406933 1.394262 0.000000 6 C 3.811804 2.435283 2.812366 2.444046 1.392248 7 C 2.517625 1.390761 2.411610 2.794336 2.385576 8 H 2.700621 2.135024 3.390785 3.879782 3.372541 9 C 5.042358 3.816874 4.319627 3.822566 2.525200 10 H 5.864334 4.553709 4.834785 4.081545 2.706476 11 H 5.048627 4.054517 4.834102 4.579992 3.394620 12 H 5.513057 4.328743 4.806769 4.289594 3.027091 13 H 5.371374 3.866099 3.386874 2.135433 1.085772 14 C 5.090784 3.848122 2.564809 1.511276 2.503333 15 H 5.544067 4.367967 3.075712 2.176682 3.103184 16 H 5.161428 4.124661 2.769172 2.169177 3.341333 17 H 5.899554 4.556661 3.417881 2.145338 2.599298 18 N 2.803362 2.398747 1.409182 2.475377 3.720825 19 C 3.793621 3.431294 2.339213 3.034603 4.361612 20 C 4.692503 4.665380 3.686820 4.419720 5.779517 21 N 5.805247 5.736787 4.709801 5.262721 6.607827 22 C 6.871491 6.972059 5.998624 6.597980 7.963357 23 C 7.623916 7.839380 6.975824 7.624433 8.942517 24 C 8.808781 9.111861 8.264737 8.929718 10.268637 25 C 9.336758 9.631001 8.727310 9.361612 10.740669 26 C 8.739916 8.939102 7.963152 8.535647 9.929192 27 C 7.522906 7.617510 6.594671 7.139689 8.533141 28 C 7.288148 7.230101 6.128984 6.542836 7.920204 29 H 6.975689 6.706399 5.489851 5.722061 7.084641 30 H 8.292146 8.200190 7.073453 7.388981 8.741964 31 H 6.700633 6.766283 5.789021 6.349437 7.703631 32 H 9.377176 9.562078 8.568243 9.097474 10.488519 33 C 10.719148 11.081386 10.205298 10.853152 12.235747 34 H 11.409552 11.723541 10.819258 11.409911 12.778521 35 H 10.783537 11.288555 10.524167 11.288971 12.662620 36 H 11.199839 11.514453 10.587780 11.178763 12.571573 37 H 9.484343 9.844406 9.061584 9.749715 11.056641 38 C 7.412264 7.623577 6.875219 7.530206 8.743337 39 H 7.310939 7.317091 6.477747 6.966089 8.135107 40 H 6.634590 6.995736 6.415341 7.226033 8.393782 41 H 8.362250 8.620596 7.917261 8.563111 9.745429 42 H 4.598560 4.808292 3.991748 4.887577 6.228248 43 H 4.343472 3.758645 2.633710 2.960116 4.188246 44 H 1.092230 2.152871 2.774986 4.119375 4.780418 45 H 1.093955 2.162834 2.916319 4.238243 4.809054 46 H 1.090841 2.149853 3.426917 4.588542 4.778609 6 7 8 9 10 6 C 0.000000 7 C 1.393558 0.000000 8 H 2.145793 1.085494 0.000000 9 C 1.507600 2.527303 2.727555 0.000000 10 H 2.161052 3.374859 3.686466 1.091731 0.000000 11 H 2.159850 2.678618 2.459954 1.091377 1.766981 12 H 2.158141 3.080863 3.209847 1.094702 1.760581 13 H 2.141539 3.370752 4.271291 2.719649 2.503178 14 C 3.807000 4.303528 5.388689 5.023342 5.050131 15 H 4.373858 4.858075 5.929305 5.543627 5.632388 16 H 4.539164 4.820296 5.883932 5.838236 5.871352 17 H 3.976796 4.752499 5.812710 4.955462 4.747478 18 N 4.219205 3.674397 4.532308 5.726581 6.223806 19 C 5.041208 4.636407 5.518837 6.522638 7.001987 20 C 6.459693 5.962125 6.777563 7.953522 8.422632 21 N 7.378551 6.976168 7.809803 8.838169 9.290542 22 C 8.726393 8.263151 9.058343 10.201189 10.647719 23 C 9.632801 9.113442 9.844238 11.078769 11.599072 24 C 10.965513 10.415698 11.126959 12.424858 12.934806 25 C 11.495750 10.965727 11.706459 12.982440 13.422973 26 C 10.740455 10.267769 11.054237 12.233922 12.601177 27 C 9.358534 8.925516 9.743852 10.848418 11.207598 28 C 8.817691 8.485789 9.352657 10.288805 10.534861 29 H 8.078040 7.884497 8.816741 9.519564 9.710986 30 H 9.694750 9.425015 10.307059 11.142451 11.318345 31 H 8.487371 8.047456 8.852317 9.965453 10.238688 32 H 11.331047 10.884475 11.680692 12.821701 13.130975 33 C 12.985126 12.429055 13.146988 14.475810 14.915331 34 H 13.557941 13.046114 13.779341 15.030259 15.472383 35 H 13.316972 12.657625 13.305781 14.812962 15.308217 36 H 13.373518 12.860996 13.609040 14.868573 15.246939 37 H 11.707519 11.128455 11.797835 13.143401 13.697377 38 C 9.337575 8.809432 9.483082 10.713951 11.314398 39 H 8.806804 8.416849 9.150666 10.139860 10.697225 40 H 8.842189 8.188353 8.775630 10.210250 10.887361 41 H 10.316811 9.780898 10.418953 11.662860 12.284315 42 H 6.801692 6.168421 6.906059 8.308973 8.784727 43 H 4.968426 4.764728 5.686040 6.369432 6.834075 44 H 4.491886 3.298978 3.559602 5.784393 6.495672 45 H 4.417039 3.184022 3.359352 5.645322 6.529321 46 H 4.005206 2.616135 2.344912 4.990140 5.873609 11 12 13 14 15 11 H 0.000000 12 H 1.761272 0.000000 13 H 3.714083 3.118178 0.000000 14 C 5.878452 5.431483 2.666355 0.000000 15 H 6.466877 5.757891 3.192132 1.093240 0.000000 16 H 6.597525 6.348367 3.606421 1.091368 1.758132 17 H 5.859432 5.393609 2.331430 1.090974 1.757428 18 N 6.202005 6.197239 4.602290 2.992461 3.337001 19 C 7.116150 6.844652 5.107944 3.091266 3.027646 20 C 8.504535 8.298808 6.493570 4.244924 4.122118 21 N 9.466613 9.079030 7.220826 4.865823 4.481548 22 C 10.797569 10.469380 8.570834 6.133441 5.775589 23 C 11.669160 11.245090 9.567922 7.238696 6.758269 24 C 12.996386 12.616137 10.887442 8.490753 8.035260 25 C 13.542107 13.271778 11.332945 8.820136 8.471656 26 C 12.794659 12.608855 10.490420 7.922088 7.686713 27 C 11.425795 11.227374 9.097241 6.543028 6.330683 28 C 10.862912 10.779871 8.419739 5.837278 5.818254 29 H 10.161917 9.986802 7.505399 4.877131 4.821514 30 H 11.728654 11.664219 9.167230 6.564579 6.563765 31 H 10.447439 10.532475 8.287021 5.836490 5.994463 32 H 13.369126 13.261566 11.016233 8.418966 8.267647 33 C 15.019495 14.773584 12.824248 10.291281 9.948243 34 H 15.616909 15.263878 13.329928 10.801101 10.361198 35 H 15.292204 15.121284 13.320159 10.852361 10.556275 36 H 15.417384 15.223968 13.120822 10.532925 10.248832 37 H 13.709062 13.271516 11.685264 9.359582 8.843050 38 C 11.311259 10.744685 9.383462 7.298623 6.697387 39 H 10.811890 10.114534 8.693926 6.650827 5.939833 40 H 10.729436 10.243556 9.126845 7.213979 6.700300 41 H 12.259361 11.638402 10.370510 8.326201 7.674061 42 H 8.752695 8.758650 7.004773 4.830337 4.911004 43 H 7.078996 6.538880 4.814196 2.874991 2.456739 44 H 5.788899 6.370459 5.838927 5.199409 5.734558 45 H 5.727718 5.940522 5.881345 5.404428 5.656069 46 H 4.766636 5.466481 5.841950 5.956825 6.458315 16 17 18 19 20 16 H 0.000000 17 H 1.765491 0.000000 18 N 2.729995 4.001989 0.000000 19 C 2.804703 4.175714 1.273236 0.000000 20 C 3.685601 5.279374 2.371079 1.462631 0.000000 21 N 4.364165 5.859124 3.513881 2.371130 1.273329 22 C 5.509915 7.080271 4.709660 3.686731 2.339017 23 C 6.731352 8.209263 5.741272 4.667162 3.437530 24 C 7.905120 9.431130 6.978413 5.961844 4.639604 25 C 8.094385 9.700059 7.379490 6.460199 5.041873 26 C 7.099199 8.748691 6.606875 5.780568 4.359186 27 C 5.735627 7.394354 5.258333 4.418136 3.027763 28 C 4.886993 6.572735 4.858558 4.245539 3.080452 29 H 3.943489 5.572500 4.339642 3.673487 2.778412 30 H 5.572987 7.188229 5.850377 5.277354 4.163144 31 H 4.847117 6.591347 4.491833 4.139752 3.032994 32 H 7.515393 9.172739 7.216965 6.493486 5.102355 33 C 9.536164 11.147738 8.842882 7.955999 6.525970 34 H 10.106329 11.647376 9.494132 8.517803 7.135896 35 H 10.098695 11.753268 9.142214 8.332261 6.889323 36 H 9.706528 11.327857 9.218944 8.385804 6.950871 37 H 8.839578 10.314100 7.813942 6.778025 5.524306 38 C 7.003132 8.300688 5.810301 4.692404 3.801681 39 H 6.461313 7.611509 5.546064 4.342069 3.699523 40 H 6.963732 8.264793 5.378433 4.392467 3.614107 41 H 8.058295 9.312867 6.880864 5.768082 4.888292 42 H 4.137574 5.824840 2.582867 2.177859 1.094238 43 H 2.895798 3.935544 2.091510 1.094283 2.177910 44 H 5.041113 6.024517 2.627688 3.690110 4.338900 45 H 5.494755 6.314714 2.936053 3.607941 4.398030 46 H 6.092319 6.673449 3.869608 4.880415 5.768326 21 22 23 24 25 21 N 0.000000 22 C 1.409010 0.000000 23 C 2.400259 1.411299 0.000000 24 C 3.673639 2.412064 1.388463 0.000000 25 C 4.219147 2.812561 2.435220 1.395862 0.000000 26 C 3.721398 2.406801 2.780767 2.385681 1.390034 27 C 2.473606 1.407377 2.444624 2.794494 2.444214 28 C 2.994172 2.564471 3.850272 4.304251 3.805975 29 H 2.725995 2.767178 4.127747 4.823848 4.542589 30 H 3.999173 3.414323 4.555596 4.751762 3.975332 31 H 3.350123 3.080524 4.372217 4.856305 4.366850 32 H 4.602165 3.385857 3.865881 3.371243 2.139658 33 C 5.726569 4.320099 3.813779 2.525312 1.507699 34 H 6.200197 4.833603 4.109574 2.765676 2.160915 35 H 6.199300 4.813402 4.227589 2.938243 2.159050 36 H 6.223418 4.830282 4.586722 3.421508 2.159530 37 H 4.532422 3.392166 2.133620 1.085755 2.147709 38 C 2.803371 2.530021 1.505652 2.516423 3.812722 39 H 2.630186 2.777218 2.152666 3.296011 4.491054 40 H 2.931011 2.914621 2.162615 3.184615 4.418912 41 H 3.870297 3.429209 2.149692 2.615476 4.007019 42 H 2.091461 2.633358 3.767853 4.771062 4.969628 43 H 2.582760 3.991498 4.807013 6.165370 6.801466 44 H 5.538690 6.471466 7.314985 8.413925 8.803621 45 H 5.376193 6.414986 6.998953 8.190774 8.844946 46 H 6.876003 7.913665 8.621442 9.780841 10.316244 26 27 28 29 30 26 C 0.000000 27 C 1.396664 0.000000 28 C 2.504070 1.511817 0.000000 29 H 3.346294 2.169781 1.091311 0.000000 30 H 2.600787 2.145406 1.090938 1.765277 0.000000 31 H 3.096856 2.176586 1.093199 1.758461 1.757825 32 H 1.085525 2.137075 2.665564 3.611493 2.334367 33 C 2.527397 3.826115 5.026419 5.845000 4.959406 34 H 3.321637 4.526248 5.786243 6.493902 5.717800 35 H 3.169324 4.399217 5.605435 6.495041 5.615555 36 H 2.646888 4.040321 4.983544 5.853554 4.685656 37 H 3.372312 3.880215 5.389717 5.888441 5.812138 38 C 4.286287 3.823831 5.092253 5.162723 5.897379 39 H 4.780285 4.118967 5.203270 5.045715 6.022074 40 H 4.807748 4.233935 5.400952 5.487349 6.309810 41 H 4.779324 4.588725 5.959453 6.096803 6.672791 42 H 4.182824 2.948779 2.851186 2.853873 3.914270 43 H 6.230794 4.888382 4.837682 4.137786 5.828006 44 H 8.129347 6.956449 6.637257 6.430027 7.601424 45 H 8.393852 7.222181 7.207515 6.941387 8.260095 46 H 9.741644 8.555416 8.314497 8.029626 9.303488 31 32 33 34 35 31 H 0.000000 32 H 3.179939 0.000000 33 C 5.540266 2.724379 0.000000 34 H 6.410988 3.594525 1.092729 0.000000 35 H 5.944995 3.358581 1.094476 1.760285 0.000000 36 H 5.498558 2.393936 1.091208 1.766543 1.763271 37 H 5.927324 4.271460 2.722555 2.625765 2.954905 38 C 5.549850 5.371188 5.038950 5.142612 5.346338 39 H 5.745672 5.838953 5.777666 5.827004 6.219933 40 H 5.657805 5.879248 5.646277 5.869635 5.786497 41 H 6.462684 5.842881 4.985505 4.889274 5.236254 42 H 2.445753 4.803155 6.375946 7.120936 6.626158 43 H 4.934136 7.007797 8.308636 8.749310 8.757929 44 H 5.938990 8.685191 10.143940 10.906023 10.180824 45 H 6.706723 9.124287 10.218333 10.850563 10.251821 46 H 7.674972 10.363437 11.668863 12.373148 11.676494 36 37 38 39 40 36 H 0.000000 37 H 3.763595 0.000000 38 C 5.920702 2.700456 0.000000 39 H 6.579898 3.557080 1.092208 0.000000 40 H 6.540326 3.362490 1.093928 1.752259 0.000000 41 H 5.959859 2.344678 1.090803 1.776488 1.766509 42 H 6.731319 5.695650 4.356282 4.484345 4.075922 43 H 8.787481 6.902707 4.592851 4.009663 4.389894 44 H 10.558105 9.149514 7.308401 7.312441 6.565345 45 H 10.787645 8.779839 6.637039 6.570262 5.789281 46 H 12.158080 10.421102 8.363235 8.289617 7.528737 41 42 43 44 45 41 H 0.000000 42 H 5.400251 0.000000 43 H 5.616590 3.120791 0.000000 44 H 8.285986 4.011596 4.471799 0.000000 45 H 7.529879 4.403259 4.062140 1.752504 0.000000 46 H 9.274976 5.622182 5.387722 1.776339 1.766155 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.230748 -2.024468 1.821284 2 6 0 3.813380 -0.981158 0.905239 3 6 0 2.983064 -0.007277 0.317002 4 6 0 3.535710 0.995784 -0.505752 5 6 0 4.908754 0.969327 -0.746619 6 6 0 5.743651 -0.012576 -0.220153 7 6 0 5.172240 -0.975800 0.609121 8 1 0 5.803983 -1.738774 1.053044 9 6 0 7.216395 -0.035369 -0.541654 10 1 0 7.614035 0.973697 -0.666330 11 1 0 7.788311 -0.529790 0.245470 12 1 0 7.407362 -0.577265 -1.473455 13 1 0 5.339373 1.753811 -1.361479 14 6 0 2.715022 2.129267 -1.076404 15 1 0 2.215115 1.853259 -2.008652 16 1 0 1.941436 2.461489 -0.381942 17 1 0 3.358748 2.982030 -1.296942 18 7 0 1.621412 -0.033496 0.678958 19 6 0 0.702601 -0.048371 -0.202345 20 6 0 -0.701940 -0.038702 0.205649 21 7 0 -1.620750 -0.042577 -0.675907 22 6 0 -2.982233 -0.010774 -0.314433 23 6 0 -3.815526 -0.988299 -0.899097 24 6 0 -5.172451 -0.978536 -0.605009 25 6 0 -5.743699 -0.007591 0.219233 26 6 0 -4.908141 0.972331 0.742483 27 6 0 -3.532430 0.994526 0.502491 28 6 0 -2.711734 2.128306 1.073975 29 1 0 -1.926238 2.448786 0.387500 30 1 0 -3.352960 2.987307 1.276690 31 1 0 -2.227500 1.857304 2.015865 32 1 0 -5.336560 1.759139 1.355472 33 6 0 -7.220113 -0.025118 0.524273 34 1 0 -7.812251 -0.184916 -0.380101 35 1 0 -7.469768 -0.831495 1.220912 36 1 0 -7.543930 0.913294 0.977328 37 1 0 -5.805893 -1.743039 -1.044495 38 6 0 -3.232356 -2.037717 -1.807734 39 1 0 -2.597005 -1.583143 -2.571023 40 1 0 -2.602412 -2.742461 -1.257111 41 1 0 -4.022955 -2.606982 -2.298388 42 1 0 -0.889607 -0.054626 1.283556 43 1 0 0.890070 -0.082907 -1.279897 44 1 0 2.593213 -1.565279 2.580008 45 1 0 2.603572 -2.735359 1.275371 46 1 0 4.021568 -2.588267 2.317941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8162635 0.0927785 0.0902232 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7123666139 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.45D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000003 0.000105 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338455943 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065659 0.000010597 -0.000188823 2 6 -0.000445060 -0.000047817 0.000148166 3 6 0.000086026 -0.000084353 0.000313156 4 6 0.000180071 0.000025467 -0.000678521 5 6 -0.000349279 0.000031295 0.000096832 6 6 0.000136177 0.000042481 0.000213774 7 6 0.000234863 -0.000008625 -0.000347749 8 1 -0.000040645 -0.000012937 0.000032579 9 6 0.000031744 -0.000058061 0.000003391 10 1 0.000036249 0.000075041 0.000099624 11 1 -0.000097938 0.000087012 -0.000069641 12 1 -0.000054940 -0.000122289 -0.000007982 13 1 0.000033075 -0.000019777 -0.000022199 14 6 0.000127774 -0.000075410 0.000071815 15 1 -0.000001781 -0.000024970 -0.000031266 16 1 -0.000004247 0.000016887 -0.000023364 17 1 -0.000003230 0.000012991 -0.000026958 18 7 0.000125577 0.000062492 0.000115158 19 6 0.000249643 0.000484097 0.000574387 20 6 -0.000296261 -0.000471097 -0.000559829 21 7 0.000001119 -0.000095349 -0.000085094 22 6 -0.000067301 -0.000264357 0.000062306 23 6 -0.000095570 0.000329187 0.000183147 24 6 0.000087785 0.000035604 -0.000034283 25 6 -0.000033290 -0.000228736 -0.000065259 26 6 -0.000127778 0.000106992 0.000089861 27 6 0.000265338 0.000324303 -0.000035776 28 6 0.000090918 -0.000210947 -0.000020683 29 1 -0.000007820 0.000027744 -0.000010749 30 1 0.000005321 0.000047050 -0.000003843 31 1 0.000000602 0.000056424 -0.000005456 32 1 0.000015947 -0.000000196 -0.000000646 33 6 0.000035424 0.000144256 0.000057698 34 1 0.000005987 -0.000033257 -0.000022371 35 1 -0.000001591 -0.000037935 -0.000016668 36 1 -0.000025773 -0.000018906 0.000008970 37 1 -0.000008674 0.000014681 0.000004333 38 6 -0.000084174 -0.000152131 0.000012142 39 1 0.000009840 0.000004998 -0.000006252 40 1 0.000011138 0.000018031 0.000001229 41 1 0.000004207 0.000027454 0.000002391 42 1 0.000043850 0.000077921 0.000115482 43 1 -0.000075891 -0.000087217 -0.000037245 44 1 0.000025069 -0.000011223 0.000028728 45 1 0.000026887 -0.000002028 0.000021690 46 1 0.000016273 0.000004612 0.000043796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678521 RMS 0.000154906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572507 RMS 0.000092931 Search for a local minimum. Step number 3 out of a maximum of 100 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 1 2 3 DE= -7.52D-06 DEPred=-1.35D-05 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 6.1208D-01 8.2001D-02 Trust test= 5.57D-01 RLast= 2.73D-02 DXMaxT set to 3.64D-01 ITU= 1 1 0 Eigenvalues --- 0.00563 0.00596 0.00637 0.00663 0.00724 Eigenvalues --- 0.00730 0.01260 0.01448 0.01463 0.01526 Eigenvalues --- 0.01533 0.01555 0.01566 0.01570 0.01605 Eigenvalues --- 0.01911 0.01922 0.01995 0.02005 0.02040 Eigenvalues --- 0.02129 0.02133 0.02146 0.02175 0.02187 Eigenvalues --- 0.02192 0.02203 0.02210 0.02703 0.03366 Eigenvalues --- 0.04558 0.06786 0.06913 0.06978 0.07068 Eigenvalues --- 0.07091 0.07136 0.07157 0.07169 0.07171 Eigenvalues --- 0.07194 0.07208 0.07218 0.15046 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16071 0.21970 0.22001 0.22307 Eigenvalues --- 0.23432 0.23467 0.23478 0.24174 0.24903 Eigenvalues --- 0.24940 0.24966 0.24970 0.24977 0.24996 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.28157 Eigenvalues --- 0.30004 0.30953 0.31016 0.31153 0.31468 Eigenvalues --- 0.31575 0.31751 0.32082 0.32190 0.33968 Eigenvalues --- 0.34302 0.34324 0.34325 0.34337 0.34341 Eigenvalues --- 0.34366 0.34387 0.34434 0.34458 0.34493 Eigenvalues --- 0.34547 0.34554 0.34560 0.34648 0.34727 Eigenvalues --- 0.34798 0.34915 0.35093 0.35312 0.35331 Eigenvalues --- 0.36638 0.40155 0.41230 0.41693 0.42483 Eigenvalues --- 0.43365 0.44161 0.44232 0.45097 0.45789 Eigenvalues --- 0.45950 0.46582 0.46823 0.46940 0.47239 Eigenvalues --- 0.75165 0.75192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.21215115D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69187 0.30813 Iteration 1 RMS(Cart)= 0.00411041 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84534 0.00009 -0.00027 0.00075 0.00048 2.84581 R2 2.06402 0.00000 -0.00004 0.00008 0.00003 2.06405 R3 2.06727 0.00000 0.00002 -0.00003 -0.00001 2.06726 R4 2.06139 -0.00003 0.00014 -0.00034 -0.00021 2.06118 R5 2.66169 0.00027 -0.00013 0.00069 0.00055 2.66225 R6 2.62816 -0.00019 0.00038 -0.00105 -0.00067 2.62749 R7 2.66476 -0.00057 0.00042 -0.00179 -0.00137 2.66340 R8 2.66297 -0.00005 -0.00006 0.00003 -0.00003 2.66294 R9 2.63477 0.00025 -0.00044 0.00126 0.00082 2.63559 R10 2.85590 0.00009 -0.00026 0.00073 0.00047 2.85637 R11 2.63097 -0.00010 0.00003 -0.00019 -0.00016 2.63080 R12 2.05181 -0.00002 0.00021 -0.00048 -0.00027 2.05154 R13 2.63344 0.00021 -0.00017 0.00067 0.00050 2.63394 R14 2.84895 0.00009 0.00037 -0.00057 -0.00019 2.84876 R15 2.05129 0.00002 0.00001 0.00001 0.00002 2.05130 R16 2.06307 0.00013 0.00011 0.00002 0.00013 2.06320 R17 2.06240 0.00014 -0.00005 0.00039 0.00033 2.06274 R18 2.06869 0.00013 0.00017 -0.00010 0.00007 2.06876 R19 2.06592 0.00002 0.00011 -0.00020 -0.00008 2.06584 R20 2.06239 0.00002 0.00002 0.00000 0.00002 2.06241 R21 2.06164 -0.00002 -0.00004 0.00006 0.00001 2.06165 R22 2.40607 -0.00005 0.00003 -0.00011 -0.00008 2.40599 R23 2.76397 0.00002 0.00001 0.00001 0.00002 2.76399 R24 2.06789 0.00005 0.00001 0.00007 0.00008 2.06798 R25 2.40624 0.00000 -0.00002 0.00005 0.00002 2.40627 R26 2.06781 -0.00002 0.00000 -0.00004 -0.00004 2.06777 R27 2.66264 -0.00002 0.00000 -0.00003 -0.00003 2.66262 R28 2.66697 -0.00026 0.00022 -0.00087 -0.00065 2.66632 R29 2.65956 0.00036 -0.00023 0.00104 0.00081 2.66037 R30 2.62381 0.00007 -0.00001 0.00011 0.00010 2.62392 R31 2.84527 0.00012 -0.00025 0.00075 0.00051 2.84578 R32 2.63780 -0.00008 0.00019 -0.00053 -0.00033 2.63746 R33 2.05178 -0.00002 0.00001 -0.00005 -0.00004 2.05174 R34 2.62678 0.00009 -0.00022 0.00059 0.00036 2.62715 R35 2.84914 0.00000 0.00000 0.00000 0.00000 2.84913 R36 2.63931 -0.00012 0.00005 -0.00027 -0.00022 2.63909 R37 2.05135 0.00001 0.00006 -0.00010 -0.00004 2.05130 R38 2.85692 -0.00011 0.00021 -0.00067 -0.00046 2.85646 R39 2.06228 -0.00001 0.00006 -0.00016 -0.00009 2.06219 R40 2.06157 0.00003 -0.00006 0.00019 0.00012 2.06170 R41 2.06585 0.00004 -0.00011 0.00030 0.00019 2.06603 R42 2.06496 0.00002 -0.00008 0.00020 0.00013 2.06509 R43 2.06826 0.00002 -0.00009 0.00022 0.00013 2.06839 R44 2.06208 -0.00003 0.00021 -0.00049 -0.00028 2.06180 R45 2.06397 -0.00001 0.00006 -0.00014 -0.00008 2.06390 R46 2.06722 -0.00001 -0.00001 -0.00001 -0.00001 2.06721 R47 2.06132 -0.00002 0.00001 -0.00006 -0.00005 2.06127 A1 1.93604 -0.00003 0.00012 -0.00042 -0.00030 1.93574 A2 1.94821 -0.00003 0.00023 -0.00060 -0.00037 1.94785 A3 1.93328 -0.00003 0.00016 -0.00042 -0.00026 1.93302 A4 1.86002 0.00001 0.00019 -0.00043 -0.00023 1.85979 A5 1.90094 0.00004 -0.00033 0.00089 0.00055 1.90149 A6 1.88280 0.00004 -0.00040 0.00106 0.00065 1.88346 A7 2.10026 0.00000 0.00018 -0.00034 -0.00017 2.10010 A8 2.10631 0.00002 0.00001 0.00004 0.00005 2.10636 A9 2.07647 -0.00002 -0.00018 0.00031 0.00012 2.07659 A10 2.09956 0.00005 0.00015 -0.00021 -0.00006 2.09950 A11 2.03698 0.00035 0.00043 0.00013 0.00057 2.03755 A12 2.14336 -0.00040 -0.00056 0.00009 -0.00047 2.14289 A13 2.06377 0.00007 -0.00021 0.00060 0.00038 2.06415 A14 2.14241 -0.00016 -0.00039 0.00038 -0.00001 2.14241 A15 2.07576 0.00010 0.00063 -0.00098 -0.00035 2.07542 A16 2.13958 -0.00004 0.00027 -0.00065 -0.00038 2.13919 A17 2.06540 -0.00002 -0.00009 0.00009 0.00000 2.06540 A18 2.07815 0.00005 -0.00018 0.00057 0.00039 2.07854 A19 2.05625 -0.00004 -0.00005 0.00006 0.00001 2.05626 A20 2.11278 0.00002 0.00017 -0.00032 -0.00015 2.11263 A21 2.11415 0.00002 -0.00012 0.00026 0.00014 2.11429 A22 2.12939 -0.00001 0.00003 -0.00006 -0.00002 2.12937 A23 2.07015 0.00006 -0.00020 0.00063 0.00043 2.07058 A24 2.08352 -0.00004 0.00017 -0.00057 -0.00040 2.08312 A25 1.94570 -0.00005 0.00029 -0.00079 -0.00051 1.94520 A26 1.94439 0.00000 0.00017 -0.00040 -0.00023 1.94416 A27 1.93844 0.00002 0.00012 -0.00010 0.00002 1.93845 A28 1.88622 0.00001 0.00006 -0.00019 -0.00014 1.88608 A29 1.87213 0.00003 -0.00039 0.00099 0.00060 1.87273 A30 1.87363 0.00000 -0.00028 0.00059 0.00031 1.87394 A31 1.96162 -0.00003 -0.00004 -0.00001 -0.00006 1.96157 A32 1.95299 -0.00003 0.00000 -0.00018 -0.00019 1.95281 A33 1.92001 0.00000 0.00020 -0.00036 -0.00016 1.91985 A34 1.87061 0.00002 -0.00027 0.00058 0.00031 1.87092 A35 1.87002 0.00003 -0.00003 0.00030 0.00027 1.87029 A36 1.88486 0.00001 0.00014 -0.00029 -0.00015 1.88471 A37 2.11732 -0.00028 -0.00010 -0.00059 -0.00068 2.11664 A38 2.09418 0.00004 0.00000 0.00008 0.00008 2.09427 A39 2.16317 -0.00005 -0.00007 -0.00012 -0.00019 2.16298 A40 2.02573 0.00001 0.00001 0.00002 0.00003 2.02576 A41 2.09414 -0.00002 0.00002 -0.00007 -0.00005 2.09410 A42 2.02570 0.00000 0.00004 -0.00003 0.00001 2.02571 A43 2.16300 0.00003 0.00000 0.00017 0.00017 2.16317 A44 2.11713 0.00010 0.00003 0.00023 0.00026 2.11739 A45 2.03601 -0.00021 -0.00049 0.00042 -0.00007 2.03594 A46 2.14455 0.00024 0.00039 -0.00012 0.00027 2.14481 A47 2.09948 -0.00004 0.00008 -0.00027 -0.00019 2.09930 A48 2.07649 0.00006 -0.00029 0.00074 0.00045 2.07694 A49 2.09911 -0.00002 -0.00003 0.00001 -0.00001 2.09910 A50 2.10743 -0.00004 0.00032 -0.00076 -0.00044 2.10699 A51 2.12929 0.00000 0.00017 -0.00037 -0.00020 2.12909 A52 2.07085 0.00000 -0.00028 0.00059 0.00030 2.07116 A53 2.08293 0.00000 0.00011 -0.00021 -0.00010 2.08283 A54 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 A55 2.10846 0.00009 -0.00022 0.00070 0.00048 2.10894 A56 2.11843 -0.00009 0.00022 -0.00070 -0.00048 2.11795 A57 2.13958 0.00000 -0.00011 0.00026 0.00015 2.13973 A58 2.07865 -0.00001 0.00000 -0.00007 -0.00007 2.07858 A59 2.06492 0.00001 0.00011 -0.00020 -0.00008 2.06483 A60 2.06401 -0.00003 0.00015 -0.00037 -0.00022 2.06379 A61 2.14467 0.00010 0.00017 -0.00007 0.00010 2.14476 A62 2.07336 -0.00007 -0.00032 0.00043 0.00011 2.07347 A63 1.95323 0.00003 -0.00026 0.00074 0.00047 1.95371 A64 1.91949 0.00002 -0.00018 0.00044 0.00027 1.91976 A65 1.96085 0.00003 -0.00012 0.00033 0.00020 1.96105 A66 1.88464 -0.00001 -0.00009 0.00020 0.00011 1.88475 A67 1.87124 -0.00003 0.00025 -0.00059 -0.00034 1.87090 A68 1.87072 -0.00005 0.00044 -0.00123 -0.00078 1.86994 A69 1.94432 0.00001 0.00002 -0.00002 0.00000 1.94432 A70 1.93983 0.00000 0.00013 -0.00030 -0.00017 1.93966 A71 1.94400 -0.00002 -0.00008 0.00015 0.00007 1.94407 A72 1.87071 -0.00003 0.00039 -0.00101 -0.00063 1.87009 A73 1.88449 0.00001 -0.00016 0.00043 0.00027 1.88476 A74 1.87721 0.00002 -0.00029 0.00075 0.00045 1.87767 A75 1.93582 0.00000 0.00003 -0.00006 -0.00003 1.93579 A76 1.94798 -0.00002 0.00016 -0.00042 -0.00026 1.94772 A77 1.93314 -0.00002 0.00007 -0.00026 -0.00018 1.93296 A78 1.85971 0.00001 -0.00010 0.00029 0.00019 1.85989 A79 1.90125 0.00001 -0.00011 0.00027 0.00017 1.90141 A80 1.88344 0.00002 -0.00007 0.00021 0.00015 1.88358 D1 -0.86146 0.00002 -0.00059 0.00177 0.00118 -0.86028 D2 2.29855 0.00001 -0.00056 0.00130 0.00074 2.29929 D3 1.21006 -0.00001 -0.00012 0.00057 0.00045 1.21051 D4 -1.91311 -0.00002 -0.00008 0.00010 0.00002 -1.91310 D5 -2.97468 0.00001 -0.00036 0.00122 0.00085 -2.97383 D6 0.18533 0.00000 -0.00033 0.00075 0.00042 0.18575 D7 3.10524 0.00001 0.00014 0.00036 0.00050 3.10574 D8 0.04816 0.00001 -0.00014 0.00022 0.00008 0.04823 D9 -0.05445 0.00003 0.00010 0.00082 0.00092 -0.05353 D10 -3.11154 0.00002 -0.00018 0.00068 0.00050 -3.11104 D11 -3.12587 0.00000 -0.00020 0.00029 0.00009 -3.12578 D12 -0.00113 0.00001 -0.00038 0.00100 0.00062 -0.00052 D13 0.03389 -0.00001 -0.00017 -0.00017 -0.00034 0.03356 D14 -3.12456 -0.00001 -0.00035 0.00054 0.00019 -3.12437 D15 0.03176 -0.00003 0.00000 -0.00075 -0.00075 0.03101 D16 -3.05567 -0.00006 -0.00066 -0.00077 -0.00143 -3.05710 D17 3.08353 0.00001 0.00035 -0.00061 -0.00025 3.08328 D18 -0.00390 -0.00002 -0.00031 -0.00062 -0.00093 -0.00484 D19 -2.23892 -0.00010 -0.00108 -0.00253 -0.00361 -2.24253 D20 0.98949 -0.00013 -0.00141 -0.00265 -0.00407 0.98542 D21 0.01273 0.00001 -0.00003 0.00001 -0.00002 0.01271 D22 -3.11779 -0.00001 -0.00005 -0.00036 -0.00040 -3.11819 D23 3.10228 0.00003 0.00057 0.00007 0.00064 3.10292 D24 -0.02824 0.00002 0.00056 -0.00030 0.00026 -0.02798 D25 -1.48407 0.00003 0.00069 -0.00040 0.00029 -1.48378 D26 0.62178 0.00002 0.00031 0.00021 0.00052 0.62230 D27 2.71699 0.00001 0.00062 -0.00052 0.00010 2.71709 D28 1.71203 0.00000 0.00005 -0.00046 -0.00041 1.71162 D29 -2.46530 -0.00002 -0.00033 0.00015 -0.00018 -2.46548 D30 -0.37008 -0.00003 -0.00002 -0.00058 -0.00061 -0.37069 D31 -0.03306 0.00001 -0.00003 0.00061 0.00059 -0.03247 D32 3.10439 0.00000 -0.00083 0.00180 0.00097 3.10535 D33 3.09739 0.00003 -0.00001 0.00098 0.00097 3.09836 D34 -0.04835 0.00002 -0.00082 0.00217 0.00135 -0.04700 D35 0.00911 -0.00001 0.00012 -0.00053 -0.00040 0.00871 D36 -3.11550 -0.00002 0.00031 -0.00125 -0.00094 -3.11644 D37 -3.12833 0.00000 0.00093 -0.00172 -0.00078 -3.12911 D38 0.03024 -0.00001 0.00112 -0.00244 -0.00132 0.02892 D39 0.58296 0.00000 0.00140 -0.00526 -0.00385 0.57910 D40 2.69165 -0.00003 0.00179 -0.00633 -0.00453 2.68712 D41 -1.50377 -0.00002 0.00163 -0.00592 -0.00429 -1.50806 D42 -2.56292 -0.00001 0.00057 -0.00403 -0.00346 -2.56639 D43 -0.45423 -0.00004 0.00096 -0.00510 -0.00414 -0.45837 D44 1.63353 -0.00003 0.00080 -0.00469 -0.00390 1.62963 D45 -3.11254 -0.00034 -0.00315 -0.00253 -0.00568 -3.11823 D46 0.04486 -0.00007 0.00047 -0.00046 0.00002 0.04488 D47 3.13162 -0.00002 -0.00011 -0.00056 -0.00067 3.13095 D48 -0.03674 0.00027 0.00329 0.00220 0.00549 -0.03125 D49 -0.02458 -0.00028 -0.00346 -0.00248 -0.00594 -0.03051 D50 3.09025 0.00001 -0.00006 0.00028 0.00022 3.09047 D51 -3.12271 0.00032 0.00269 0.00309 0.00578 -3.11693 D52 0.04786 0.00001 -0.00099 0.00011 -0.00088 0.04698 D53 -2.25371 0.00002 0.00072 -0.00044 0.00029 -2.25342 D54 0.97288 0.00003 0.00096 -0.00080 0.00016 0.97305 D55 -3.11113 -0.00002 0.00010 -0.00050 -0.00040 -3.11153 D56 0.04904 -0.00001 0.00000 -0.00017 -0.00018 0.04887 D57 -0.05220 -0.00001 -0.00011 -0.00015 -0.00026 -0.05246 D58 3.10797 0.00000 -0.00021 0.00018 -0.00003 3.10793 D59 3.08317 0.00000 -0.00004 0.00031 0.00027 3.08344 D60 -0.00642 0.00001 -0.00013 0.00078 0.00065 -0.00577 D61 0.02956 0.00001 0.00023 -0.00009 0.00014 0.02970 D62 -3.06002 0.00002 0.00013 0.00038 0.00051 -3.05951 D63 0.03410 0.00000 0.00000 0.00016 0.00015 0.03426 D64 -3.12392 0.00001 -0.00031 0.00082 0.00051 -3.12341 D65 -3.12616 0.00000 0.00009 -0.00016 -0.00007 -3.12622 D66 -0.00100 0.00000 -0.00021 0.00050 0.00029 -0.00071 D67 -0.86683 -0.00001 0.00031 -0.00096 -0.00066 -0.86748 D68 1.20400 0.00000 0.00030 -0.00091 -0.00061 1.20339 D69 -2.98020 -0.00001 0.00037 -0.00109 -0.00072 -2.98092 D70 2.29367 0.00000 0.00021 -0.00065 -0.00044 2.29324 D71 -1.91869 0.00000 0.00020 -0.00059 -0.00039 -1.91908 D72 0.18030 0.00000 0.00027 -0.00078 -0.00050 0.17980 D73 0.00645 0.00000 0.00000 0.00007 0.00007 0.00652 D74 -3.13823 0.00000 0.00000 -0.00005 -0.00005 -3.13828 D75 -3.11860 0.00000 0.00031 -0.00060 -0.00029 -3.11889 D76 0.01990 0.00000 0.00031 -0.00073 -0.00041 0.01949 D77 -0.03034 0.00000 0.00012 -0.00031 -0.00019 -0.03053 D78 3.10166 -0.00001 0.00009 -0.00045 -0.00036 3.10130 D79 3.11436 0.00000 0.00012 -0.00018 -0.00006 3.11429 D80 -0.03683 0.00000 0.00009 -0.00033 -0.00024 -0.03707 D81 -0.80279 0.00001 -0.00019 0.00043 0.00024 -0.80255 D82 1.28216 -0.00002 0.00041 -0.00107 -0.00066 1.28150 D83 -2.90806 0.00000 0.00007 -0.00022 -0.00016 -2.90821 D84 2.33560 0.00001 -0.00018 0.00030 0.00012 2.33572 D85 -1.86263 -0.00002 0.00041 -0.00120 -0.00079 -1.86342 D86 0.23033 0.00000 0.00007 -0.00035 -0.00028 0.23005 D87 0.01238 -0.00001 -0.00023 0.00031 0.00008 0.01246 D88 3.10414 -0.00001 -0.00012 -0.00015 -0.00028 3.10386 D89 -3.11969 0.00000 -0.00020 0.00046 0.00025 -3.11943 D90 -0.02793 0.00000 -0.00010 -0.00001 -0.00011 -0.02804 D91 0.60837 -0.00001 0.00059 -0.00192 -0.00133 0.60704 D92 2.70311 0.00001 0.00018 -0.00088 -0.00070 2.70241 D93 -1.49792 -0.00002 0.00054 -0.00192 -0.00137 -1.49930 D94 -2.48096 0.00000 0.00048 -0.00142 -0.00094 -2.48189 D95 -0.38621 0.00002 0.00007 -0.00038 -0.00031 -0.38652 D96 1.69594 -0.00001 0.00043 -0.00142 -0.00098 1.69496 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.015833 0.001800 NO RMS Displacement 0.004111 0.001200 NO Predicted change in Energy=-6.173992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002327 0.007955 -0.001918 2 6 0 -0.001650 0.005143 1.504019 3 6 0 1.214692 0.003266 2.214814 4 6 0 1.214905 0.044262 3.623625 5 6 0 -0.013277 0.048168 4.284483 6 6 0 -1.228704 -0.001622 3.607453 7 6 0 -1.196867 -0.017143 2.214081 8 1 0 -2.130558 -0.031983 1.660619 9 6 0 -2.535516 -0.042402 4.357873 10 1 0 -2.478871 0.524187 5.289427 11 1 0 -3.350829 0.369436 3.760258 12 1 0 -2.807929 -1.070281 4.618080 13 1 0 -0.014871 0.102069 5.368773 14 6 0 2.483506 0.151788 4.438366 15 1 0 2.946756 -0.821957 4.618083 16 1 0 3.230153 0.778705 3.947855 17 1 0 2.264665 0.589039 5.413640 18 7 0 2.396395 0.064834 1.449606 19 6 0 3.339586 -0.772930 1.621564 20 6 0 4.566116 -0.665288 0.832033 21 7 0 5.513954 -1.496243 1.012350 22 6 0 6.719021 -1.401028 0.288460 23 6 0 7.166451 -2.575376 -0.353028 24 6 0 8.367052 -2.546055 -1.049931 25 6 0 9.164239 -1.401602 -1.101493 26 6 0 8.723822 -0.272952 -0.419651 27 6 0 7.511894 -0.237826 0.273415 28 6 0 7.139899 1.018804 1.026642 29 1 0 6.638893 0.795466 1.970021 30 1 0 8.036453 1.598833 1.250352 31 1 0 6.472464 1.666217 0.451587 32 1 0 9.345769 0.616693 -0.414365 33 6 0 10.461497 -1.397442 -1.869772 34 1 0 11.053383 -2.291264 -1.657737 35 1 0 10.280862 -1.378554 -2.949144 36 1 0 11.067977 -0.525036 -1.621782 37 1 0 8.697796 -3.447970 -1.555872 38 6 0 6.338216 -3.831961 -0.299937 39 1 0 6.037978 -4.057939 0.725548 40 1 0 5.416139 -3.731227 -0.879843 41 1 0 6.895790 -4.679537 -0.700588 42 1 0 4.592224 0.140035 0.091708 43 1 0 3.293512 -1.608320 2.326935 44 1 0 0.663321 0.781807 -0.390596 45 1 0 0.355630 -0.943256 -0.406628 46 1 0 -1.008059 0.179441 -0.387654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505940 0.000000 3 C 2.528845 1.408801 0.000000 4 C 3.824596 2.444231 1.409408 0.000000 5 C 4.286604 2.780822 2.406960 1.394697 0.000000 6 C 3.812041 2.435189 2.812411 2.444094 1.392161 7 C 2.517580 1.390406 2.411646 2.794142 2.385732 8 H 2.700924 2.134983 3.391028 3.879604 3.372531 9 C 5.042555 3.816703 4.319589 3.822602 2.524932 10 H 5.864989 4.553608 4.833943 4.080343 2.704748 11 H 5.049465 4.054667 4.833886 4.579338 3.393712 12 H 5.511658 4.327715 4.807252 4.291194 3.028580 13 H 5.371531 3.865993 3.386599 2.135705 1.085631 14 C 5.090793 3.848103 2.564397 1.511527 2.503666 15 H 5.543488 4.367446 3.075182 2.176830 3.103256 16 H 5.161753 4.124958 2.768902 2.169275 3.341682 17 H 5.899592 4.556562 3.417318 2.145444 2.599338 18 N 2.804287 2.399405 1.409169 2.474410 3.720662 19 C 3.796559 3.432648 2.338718 3.031554 4.359705 20 C 4.692484 4.665354 3.686610 4.418944 5.779210 21 N 5.806954 5.737402 4.709363 5.260583 6.606235 22 C 6.873578 6.972971 5.998377 6.596020 7.961922 23 C 7.628122 7.841515 6.976148 7.622150 8.940804 24 C 8.812934 9.114079 8.265219 8.927770 10.267223 25 C 9.339264 9.632296 8.727361 9.359977 10.739523 26 C 8.740658 8.939335 7.962647 8.534198 9.928187 27 C 7.523280 7.617530 6.594082 7.138316 8.532213 28 C 7.286367 7.228908 6.127899 6.542141 7.919822 29 H 6.972412 6.703624 5.487209 5.719996 7.082835 30 H 8.289816 8.198493 7.071947 7.388005 8.741204 31 H 6.699136 6.766161 5.789520 6.350944 7.705453 32 H 9.376971 9.561822 8.567572 9.096373 10.487809 33 C 10.721737 11.082742 10.205354 10.851516 12.234604 34 H 11.413013 11.725354 10.819490 11.408028 12.777084 35 H 10.786683 11.290497 10.524796 11.287926 12.662156 36 H 11.200878 11.514701 10.587058 11.176825 12.570072 37 H 9.489485 9.847196 9.062337 9.747642 11.055112 38 C 7.418643 7.627026 6.876296 7.527799 8.741497 39 H 7.317512 7.320639 6.478842 6.963400 8.132885 40 H 6.641687 6.999692 6.416814 7.223982 8.392416 41 H 8.369274 8.624453 7.918528 8.560698 9.743579 42 H 4.597402 4.807961 3.991742 4.887729 6.228839 43 H 4.347236 3.760126 2.632732 2.955172 4.184591 44 H 1.092248 2.152895 2.774580 4.118517 4.780415 45 H 1.093949 2.162794 2.916478 4.237509 4.808902 46 H 1.090732 2.149806 3.427024 4.588050 4.778670 6 7 8 9 10 6 C 0.000000 7 C 1.393823 0.000000 8 H 2.145793 1.085504 0.000000 9 C 1.507498 2.527541 2.727504 0.000000 10 H 2.160654 3.375548 3.687668 1.091799 0.000000 11 H 2.159733 2.679488 2.461439 1.091553 1.767092 12 H 2.158090 3.079583 3.206785 1.094739 1.761055 13 H 2.141586 3.370966 4.271359 2.719640 2.501154 14 C 3.807159 4.303619 5.388807 5.023422 5.048581 15 H 4.373647 4.857630 5.928724 5.543529 5.630295 16 H 4.539404 4.820566 5.884376 5.838259 5.870055 17 H 3.976785 4.752562 5.812815 4.955310 4.745605 18 N 4.219250 3.674599 4.532903 5.726541 6.222817 19 C 5.040630 4.636993 5.520236 6.522107 6.999298 20 C 6.459362 5.961722 6.777394 7.953157 8.421107 21 N 7.377798 6.976175 7.810434 8.837429 9.287668 22 C 8.725847 8.263440 9.059368 10.200610 10.645062 23 C 9.632666 9.114806 9.846725 11.078659 11.596413 24 C 10.965578 10.417184 11.129576 12.424919 12.932435 25 C 11.495538 10.966416 11.708012 12.982155 13.420675 26 C 10.739831 10.267525 11.054554 12.233175 12.598783 27 C 9.357867 8.925101 9.743900 10.847647 11.205197 28 C 8.816767 8.484390 9.351334 10.287706 10.532650 29 H 8.075619 7.881563 8.813834 9.517018 9.706990 30 H 9.693323 9.423075 10.305143 11.140774 11.315521 31 H 8.488178 8.047281 8.851984 9.966050 10.238912 32 H 11.330350 10.883826 11.680429 12.820827 13.128744 33 C 12.984958 12.429825 13.148688 14.475568 14.913079 34 H 13.557815 13.047269 13.781587 15.030074 15.469704 35 H 13.317471 12.659013 13.308137 14.813417 15.307033 36 H 13.372630 12.860723 13.609503 14.867556 15.244105 37 H 11.707803 11.130475 11.801187 13.143727 13.695036 38 C 9.337959 8.811958 9.487030 10.714433 11.311854 39 H 8.807029 8.419427 9.154652 10.140173 10.693997 40 H 8.843061 8.191376 8.780147 10.211264 10.885753 41 H 10.317438 9.783880 10.423532 11.663643 12.281827 42 H 6.801745 6.167880 6.905568 8.308918 8.784317 43 H 4.967056 4.765300 5.687649 6.368231 6.829666 44 H 4.491984 3.298934 3.560267 5.784448 6.496337 45 H 4.416972 3.183716 3.359324 5.645417 6.529381 46 H 4.005290 2.615974 2.345235 4.990227 5.874639 11 12 13 14 15 11 H 0.000000 12 H 1.761642 0.000000 13 H 3.713141 3.120756 0.000000 14 C 5.877641 5.433695 2.666462 0.000000 15 H 6.466440 5.760040 3.191958 1.093196 0.000000 16 H 6.596363 6.350306 3.606525 1.091378 1.758305 17 H 5.857958 5.396061 2.331403 1.090981 1.757574 18 N 6.201813 6.197799 4.601681 2.991293 3.335947 19 C 7.116226 6.845398 5.104859 3.085830 3.022556 20 C 8.504303 8.299079 6.492788 4.243879 4.120807 21 N 9.466580 9.079454 7.218098 4.861811 4.477330 22 C 10.797676 10.469852 8.568208 6.129645 5.771564 23 C 11.670656 11.245687 9.564471 7.233591 6.752203 24 C 12.997951 12.616833 10.884345 8.486216 8.029852 25 C 13.542530 13.272381 11.330553 8.816759 8.467977 26 C 12.793807 12.609352 10.488625 7.919739 7.684704 27 C 11.424780 11.227995 9.095626 6.540895 6.329127 28 C 10.860465 10.780630 8.419338 5.837257 5.819734 29 H 10.157805 9.986775 7.503659 4.875888 4.822880 30 H 11.725239 11.664750 9.166543 6.564494 6.565581 31 H 10.446340 10.534410 8.289198 5.839494 5.998443 32 H 13.367581 13.262118 11.015041 8.417588 8.266960 33 C 15.019969 14.774199 12.821832 10.287909 9.944587 34 H 15.617788 15.264752 13.326895 10.796933 10.356746 35 H 15.293611 15.121983 13.318488 10.849701 10.552812 36 H 15.416497 15.224123 13.118332 10.529796 10.245892 37 H 13.711425 13.272257 11.681783 9.354493 8.836749 38 C 11.314350 10.745499 9.379371 7.292500 6.689474 39 H 10.814842 10.115729 8.689200 6.643876 5.931195 40 H 10.733392 10.244174 9.123335 7.208432 6.692452 41 H 12.263135 11.639464 10.366202 8.319783 7.665772 42 H 8.752312 8.758720 7.005297 4.831176 4.911321 43 H 7.079068 6.539604 4.808702 2.865699 2.447033 44 H 5.789045 6.369195 5.838863 5.198929 5.733498 45 H 5.729218 5.939018 5.880921 5.403790 5.654765 46 H 4.767583 5.464313 5.841992 5.956699 6.457613 16 17 18 19 20 16 H 0.000000 17 H 1.765407 0.000000 18 N 2.728738 4.000714 0.000000 19 C 2.798424 4.170162 1.273195 0.000000 20 C 3.684869 5.278365 2.371110 1.462642 0.000000 21 N 4.359854 5.854710 3.513876 2.371118 1.273341 22 C 5.505871 7.075954 4.709788 3.686768 2.339185 23 C 6.726209 8.203382 5.742266 4.668267 3.437229 24 C 7.900609 9.425799 6.979482 5.962908 4.639632 25 C 8.090923 9.696067 7.379854 6.460406 5.042164 26 C 7.096583 8.745914 6.606402 5.779839 4.359721 27 C 5.733076 7.391822 5.257695 4.417239 3.028595 28 C 4.886435 6.572545 4.856931 4.243421 3.081947 29 H 3.941017 5.570905 4.336294 3.669702 2.779429 30 H 5.572222 7.187919 5.848342 5.274809 4.164669 31 H 4.850170 6.594532 4.491637 4.139228 3.035592 32 H 7.513720 9.171066 7.216144 6.492326 5.103144 33 C 9.532720 11.143709 8.843212 7.956197 6.526203 34 H 10.101995 11.642253 9.494746 8.518322 7.136342 35 H 10.096280 11.750191 9.143149 8.333034 6.889439 36 H 9.703199 11.324160 9.218334 8.385032 6.950904 37 H 8.834643 10.308089 7.815390 6.779554 5.524146 38 C 6.997288 8.293613 5.812388 4.694850 3.801251 39 H 6.454477 7.603322 5.548210 4.344588 3.699702 40 H 6.958785 8.258596 5.381009 4.395524 3.612899 41 H 8.052163 9.305321 6.883091 5.770663 4.887791 42 H 4.139204 5.825984 2.582867 2.177858 1.094216 43 H 2.886050 3.926151 2.091404 1.094325 2.177972 44 H 5.040911 6.024169 2.627535 3.691665 4.338284 45 H 5.494502 6.314100 2.937103 3.612004 4.397697 46 H 6.092470 6.673343 3.870267 4.883235 5.768243 21 22 23 24 25 21 N 0.000000 22 C 1.408996 0.000000 23 C 2.399902 1.410954 0.000000 24 C 3.673592 2.412132 1.388516 0.000000 25 C 4.219226 2.812660 2.434975 1.395685 0.000000 26 C 3.721602 2.406907 2.780467 2.385694 1.390225 27 C 2.474147 1.407805 2.444566 2.794720 2.444379 28 C 2.994889 2.564691 3.849977 4.304217 3.805953 29 H 2.726638 2.767428 4.127644 4.824148 4.542981 30 H 3.999892 3.414678 4.555408 4.751914 3.975637 31 H 3.351768 3.081460 4.372657 4.856671 4.366832 32 H 4.602480 3.385996 3.865553 3.371173 2.139770 33 C 5.726655 4.320198 3.813840 2.525500 1.507697 34 H 6.200540 4.833931 4.109894 2.765993 2.160965 35 H 6.199250 4.813449 4.227501 2.938152 2.158980 36 H 6.223267 4.830093 4.586451 3.421480 2.159465 37 H 4.532311 3.392208 2.133840 1.085734 2.147475 38 C 2.803049 2.529952 1.505921 2.516391 3.812550 39 H 2.630427 2.777417 2.152852 3.295862 4.490848 40 H 2.930037 2.914149 2.162665 3.184565 4.418657 41 H 3.870011 3.429006 2.149779 2.615033 4.006425 42 H 2.091549 2.633791 3.768009 4.771556 4.970281 43 H 2.582840 3.991549 4.808019 6.166310 6.801638 44 H 5.539531 6.472819 7.318659 8.417651 8.805580 45 H 5.378439 6.417589 7.003854 8.195468 8.847853 46 H 6.877833 7.915983 8.626287 9.785686 10.319152 26 27 28 29 30 26 C 0.000000 27 C 1.396547 0.000000 28 C 2.503839 1.511572 0.000000 29 H 3.346488 2.169861 1.091262 0.000000 30 H 2.600955 2.145433 1.091003 1.765360 0.000000 31 H 3.096457 2.176589 1.093298 1.758280 1.757449 32 H 1.085502 2.136900 2.665344 3.611709 2.334565 33 C 2.527221 3.825980 5.025981 5.845098 4.959202 34 H 3.321640 4.526378 5.786000 6.494325 5.717666 35 H 3.169395 4.399242 5.605341 6.495267 5.615868 36 H 2.646455 4.039799 4.982709 5.853337 4.685094 37 H 3.372301 3.880422 5.389665 5.888782 5.812270 38 C 4.286256 3.824142 5.092390 5.162965 5.897536 39 H 4.780310 4.119481 5.203673 5.046321 6.022324 40 H 4.807516 4.233917 5.400818 5.487058 6.309779 41 H 4.778977 4.588798 5.959363 6.097033 6.672721 42 H 4.183558 2.949623 2.852540 2.854209 3.915771 43 H 6.230186 4.887735 4.836035 4.134870 5.825835 44 H 8.129270 6.955826 6.634062 6.424963 7.597585 45 H 8.395006 7.223033 7.206264 6.939093 8.258501 46 H 9.742443 8.555742 8.312279 8.025833 9.300587 31 32 33 34 35 31 H 0.000000 32 H 3.179191 0.000000 33 C 5.539594 2.723931 0.000000 34 H 6.410594 3.594180 1.092797 0.000000 35 H 5.944703 3.358647 1.094545 1.759989 0.000000 36 H 5.497198 2.393198 1.091059 1.766654 1.763500 37 H 5.927638 4.271346 2.722837 2.626240 2.954621 38 C 5.550926 5.371127 5.039118 5.142973 5.346210 39 H 5.747156 5.838928 5.777669 5.827133 6.219689 40 H 5.658704 5.879037 5.646428 5.870020 5.786416 41 H 6.463382 5.842464 4.985319 4.889331 5.235571 42 H 2.448274 4.804114 6.376489 7.121682 6.626726 43 H 4.934092 7.006799 8.308841 8.749836 8.758588 44 H 5.936126 8.684050 10.146001 10.908840 10.183831 45 H 6.705336 9.124479 10.221332 10.854691 10.254955 46 H 7.672877 10.363091 11.671930 12.377232 11.680253 36 37 38 39 40 36 H 0.000000 37 H 3.763727 0.000000 38 C 5.920613 2.700452 0.000000 39 H 6.579685 3.556905 1.092167 0.000000 40 H 6.540138 3.362517 1.093922 1.752343 0.000000 41 H 5.959498 2.344247 1.090777 1.776538 1.766576 42 H 6.731548 5.695965 4.356447 4.484969 4.075465 43 H 8.786818 6.904114 4.595134 4.012128 4.392688 44 H 10.558433 9.154324 7.314335 7.318186 6.572375 45 H 10.789156 8.785561 6.644346 6.578157 5.797022 46 H 12.159358 10.427198 8.370591 8.297062 7.536968 41 42 43 44 45 41 H 0.000000 42 H 5.400225 0.000000 43 H 5.619135 3.120840 0.000000 44 H 8.292529 4.010082 4.473878 0.000000 45 H 7.537898 4.401202 4.067656 1.752361 0.000000 46 H 9.283234 5.620899 5.391530 1.776616 1.766481 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.233091 -2.022203 1.825125 2 6 0 3.814673 -0.980001 0.906740 3 6 0 2.983127 -0.007365 0.317477 4 6 0 3.534218 0.993747 -0.507449 5 6 0 4.907514 0.968220 -0.749491 6 6 0 5.743433 -0.011793 -0.221357 7 6 0 5.173041 -0.974174 0.610037 8 1 0 5.805844 -1.736036 1.054385 9 6 0 7.216096 -0.033291 -0.542841 10 1 0 7.611166 0.976174 -0.672932 11 1 0 7.789055 -0.521765 0.247475 12 1 0 7.408174 -0.580229 -1.471505 13 1 0 5.336660 1.751499 -1.366664 14 6 0 2.711998 2.125028 -1.080922 15 1 0 2.212088 1.845962 -2.012206 16 1 0 1.938515 2.458309 -0.386836 17 1 0 3.354863 2.977860 -1.303729 18 7 0 1.621690 -0.033079 0.680224 19 6 0 0.702958 -0.045705 -0.201138 20 6 0 -0.701650 -0.042774 0.206770 21 7 0 -1.620340 -0.043666 -0.674937 22 6 0 -2.981922 -0.011224 -0.313952 23 6 0 -3.815670 -0.986555 -0.900797 24 6 0 -5.172773 -0.976892 -0.607276 25 6 0 -5.743676 -0.007506 0.218737 26 6 0 -4.907645 0.971024 0.744340 27 6 0 -3.531922 0.993063 0.505085 28 6 0 -2.711035 2.125262 1.078774 29 1 0 -1.924364 2.446233 0.393953 30 1 0 -3.351668 2.984548 1.282500 31 1 0 -2.228008 1.852902 2.021008 32 1 0 -5.335934 1.756911 1.358559 33 6 0 -7.220131 -0.024235 0.523619 34 1 0 -7.812374 -0.181847 -0.381152 35 1 0 -7.470564 -0.832324 1.218100 36 1 0 -7.543075 0.913341 0.978667 37 1 0 -5.806515 -1.740254 -1.048261 38 6 0 -3.232994 -2.034747 -1.811610 39 1 0 -2.597557 -1.579045 -2.574095 40 1 0 -2.603404 -2.740685 -1.262126 41 1 0 -4.024036 -2.602659 -2.303060 42 1 0 -0.889318 -0.060134 1.284633 43 1 0 0.890689 -0.078590 -1.278739 44 1 0 2.595024 -1.561836 2.582712 45 1 0 2.606266 -2.734355 1.280467 46 1 0 4.024649 -2.584030 2.322602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8163804 0.0927646 0.0902455 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7537024429 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.46D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000041 -0.000034 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -886.338462265 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065573 0.000009667 0.000012186 2 6 -0.000159304 0.000015114 -0.000103401 3 6 0.000080415 0.000035106 0.000141365 4 6 0.000046073 -0.000004525 -0.000015003 5 6 -0.000141190 0.000010582 -0.000178066 6 6 0.000250200 0.000065872 0.000167567 7 6 0.000076953 -0.000066181 -0.000112843 8 1 -0.000017281 0.000017327 0.000002601 9 6 -0.000049582 0.000018990 -0.000038678 10 1 -0.000000047 0.000003192 0.000076055 11 1 -0.000043755 0.000017320 -0.000003122 12 1 -0.000073356 -0.000075786 0.000003171 13 1 0.000016605 0.000007816 0.000056494 14 6 -0.000025833 0.000027979 0.000059738 15 1 0.000000394 -0.000006811 0.000000415 16 1 0.000010054 -0.000011974 -0.000005900 17 1 0.000001387 -0.000006426 -0.000019490 18 7 -0.000058415 0.000000471 -0.000076106 19 6 0.000076810 -0.000028206 0.000043996 20 6 0.000003301 -0.000010426 0.000011444 21 7 0.000048420 -0.000027611 -0.000031635 22 6 -0.000063345 -0.000059556 -0.000016948 23 6 -0.000107649 -0.000000370 0.000063793 24 6 0.000087760 0.000056336 -0.000044508 25 6 0.000005036 -0.000016071 0.000009584 26 6 -0.000095955 0.000021956 0.000059190 27 6 0.000105018 0.000034847 -0.000020124 28 6 0.000027254 0.000019476 -0.000043878 29 1 0.000001638 -0.000012187 0.000017348 30 1 0.000002309 -0.000013867 0.000014937 31 1 -0.000001621 -0.000005668 -0.000008651 32 1 0.000024975 0.000012714 -0.000007562 33 6 -0.000036461 -0.000066523 -0.000037732 34 1 0.000003346 0.000012509 0.000010301 35 1 0.000013105 0.000017192 0.000017454 36 1 0.000023316 0.000040952 0.000009279 37 1 -0.000021718 -0.000012879 0.000022728 38 6 -0.000023366 -0.000004914 -0.000023885 39 1 -0.000001343 -0.000003229 0.000012245 40 1 0.000006155 -0.000003762 0.000010019 41 1 -0.000001363 0.000009399 0.000006194 42 1 0.000005849 0.000001744 -0.000002378 43 1 -0.000000894 -0.000005136 -0.000034814 44 1 -0.000026125 -0.000007252 0.000016972 45 1 -0.000017167 -0.000008260 -0.000001312 46 1 -0.000016177 0.000001062 -0.000019040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250200 RMS 0.000052494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165151 RMS 0.000029927 Search for a local minimum. Step number 4 out of a maximum of 100 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 1 2 3 4 DE= -6.32D-06 DEPred=-6.17D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 6.1208D-01 5.2204D-02 Trust test= 1.02D+00 RLast= 1.74D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00483 0.00570 0.00638 0.00663 0.00725 Eigenvalues --- 0.00731 0.01261 0.01448 0.01470 0.01528 Eigenvalues --- 0.01540 0.01564 0.01567 0.01575 0.01612 Eigenvalues --- 0.01911 0.01927 0.02000 0.02005 0.02044 Eigenvalues --- 0.02129 0.02135 0.02175 0.02182 0.02189 Eigenvalues --- 0.02202 0.02206 0.02210 0.02667 0.03362 Eigenvalues --- 0.04723 0.06907 0.06937 0.07005 0.07077 Eigenvalues --- 0.07103 0.07149 0.07156 0.07173 0.07174 Eigenvalues --- 0.07197 0.07212 0.07220 0.15116 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16024 0.16271 0.21988 0.22003 0.22404 Eigenvalues --- 0.23433 0.23477 0.23502 0.23991 0.24918 Eigenvalues --- 0.24943 0.24970 0.24976 0.24986 0.24996 Eigenvalues --- 0.24997 0.24999 0.25000 0.25522 0.28166 Eigenvalues --- 0.30619 0.30956 0.31081 0.31208 0.31552 Eigenvalues --- 0.31575 0.31763 0.31939 0.32114 0.34171 Eigenvalues --- 0.34297 0.34324 0.34325 0.34335 0.34359 Eigenvalues --- 0.34374 0.34378 0.34432 0.34480 0.34493 Eigenvalues --- 0.34547 0.34556 0.34584 0.34718 0.34786 Eigenvalues --- 0.34797 0.34926 0.35093 0.35310 0.35355 Eigenvalues --- 0.36638 0.38874 0.41310 0.41753 0.42338 Eigenvalues --- 0.42812 0.44176 0.44400 0.45133 0.45765 Eigenvalues --- 0.46011 0.46627 0.46885 0.47047 0.47245 Eigenvalues --- 0.75191 0.75376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.08256042D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05230 -0.03700 -0.01530 Iteration 1 RMS(Cart)= 0.00155069 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84581 -0.00001 0.00004 0.00006 0.00010 2.84592 R2 2.06405 -0.00003 0.00000 -0.00008 -0.00007 2.06398 R3 2.06726 0.00000 0.00000 0.00000 0.00000 2.06727 R4 2.06118 0.00002 -0.00002 0.00002 0.00000 2.06118 R5 2.66225 0.00013 0.00004 0.00042 0.00045 2.66270 R6 2.62749 -0.00005 -0.00005 -0.00025 -0.00031 2.62718 R7 2.66340 0.00001 -0.00009 -0.00021 -0.00030 2.66309 R8 2.66294 0.00004 0.00000 0.00011 0.00011 2.66306 R9 2.63559 0.00002 0.00006 0.00022 0.00029 2.63588 R10 2.85637 0.00001 0.00004 0.00014 0.00017 2.85655 R11 2.63080 -0.00013 -0.00001 -0.00033 -0.00034 2.63047 R12 2.05154 0.00006 -0.00002 0.00010 0.00008 2.05162 R13 2.63394 0.00011 0.00003 0.00032 0.00036 2.63430 R14 2.84876 0.00017 -0.00003 0.00046 0.00044 2.84919 R15 2.05130 0.00001 0.00000 0.00004 0.00004 2.05134 R16 2.06320 0.00007 0.00000 0.00019 0.00019 2.06339 R17 2.06274 0.00004 0.00002 0.00015 0.00017 2.06291 R18 2.06876 0.00009 0.00000 0.00026 0.00025 2.06901 R19 2.06584 0.00001 -0.00001 -0.00001 -0.00002 2.06582 R20 2.06241 0.00000 0.00000 0.00001 0.00001 2.06241 R21 2.06165 -0.00002 0.00000 -0.00005 -0.00005 2.06161 R22 2.40599 0.00008 -0.00001 0.00009 0.00009 2.40608 R23 2.76399 0.00000 0.00000 -0.00001 -0.00001 2.76398 R24 2.06798 -0.00002 0.00000 -0.00005 -0.00004 2.06793 R25 2.40627 -0.00002 0.00000 -0.00002 -0.00001 2.40625 R26 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 R27 2.66262 -0.00006 0.00000 -0.00015 -0.00016 2.66246 R28 2.66632 -0.00007 -0.00005 -0.00029 -0.00033 2.66598 R29 2.66037 0.00008 0.00005 0.00033 0.00038 2.66075 R30 2.62392 0.00007 0.00001 0.00018 0.00019 2.62410 R31 2.84578 0.00001 0.00004 0.00014 0.00018 2.84596 R32 2.63746 0.00000 -0.00003 -0.00007 -0.00010 2.63737 R33 2.05174 -0.00001 0.00000 -0.00003 -0.00003 2.05171 R34 2.62715 0.00000 0.00003 0.00009 0.00012 2.62726 R35 2.84913 0.00000 0.00000 0.00001 0.00001 2.84915 R36 2.63909 -0.00009 -0.00001 -0.00024 -0.00025 2.63884 R37 2.05130 0.00002 -0.00001 0.00006 0.00005 2.05136 R38 2.85646 -0.00003 -0.00003 -0.00019 -0.00022 2.85624 R39 2.06219 0.00002 -0.00001 0.00002 0.00001 2.06220 R40 2.06170 0.00000 0.00001 0.00002 0.00003 2.06173 R41 2.06603 0.00000 0.00002 0.00005 0.00007 2.06610 R42 2.06509 -0.00001 0.00001 0.00000 0.00002 2.06510 R43 2.06839 -0.00002 0.00001 -0.00002 -0.00001 2.06838 R44 2.06180 0.00005 -0.00003 0.00007 0.00005 2.06185 R45 2.06390 0.00001 -0.00001 0.00002 0.00001 2.06391 R46 2.06721 -0.00001 0.00000 -0.00003 -0.00003 2.06718 R47 2.06127 -0.00001 0.00000 -0.00004 -0.00004 2.06123 A1 1.93574 -0.00001 -0.00002 -0.00011 -0.00013 1.93561 A2 1.94785 0.00000 -0.00003 -0.00007 -0.00010 1.94775 A3 1.93302 0.00001 -0.00002 -0.00001 -0.00003 1.93299 A4 1.85979 0.00002 -0.00002 0.00011 0.00009 1.85988 A5 1.90149 -0.00001 0.00005 0.00006 0.00011 1.90160 A6 1.88346 -0.00001 0.00005 0.00003 0.00008 1.88354 A7 2.10010 0.00001 -0.00002 -0.00005 -0.00006 2.10003 A8 2.10636 0.00003 0.00000 0.00009 0.00010 2.10646 A9 2.07659 -0.00003 0.00002 -0.00005 -0.00004 2.07655 A10 2.09950 -0.00001 -0.00001 -0.00004 -0.00005 2.09945 A11 2.03755 -0.00005 0.00001 -0.00023 -0.00022 2.03733 A12 2.14289 0.00006 0.00000 0.00028 0.00029 2.14318 A13 2.06415 -0.00002 0.00003 0.00000 0.00004 2.06419 A14 2.14241 0.00006 0.00002 0.00033 0.00035 2.14275 A15 2.07542 -0.00004 -0.00005 -0.00033 -0.00038 2.07504 A16 2.13919 0.00005 -0.00003 0.00010 0.00006 2.13926 A17 2.06540 -0.00004 0.00000 -0.00020 -0.00019 2.06521 A18 2.07854 -0.00001 0.00003 0.00010 0.00013 2.07868 A19 2.05626 -0.00001 0.00000 -0.00008 -0.00008 2.05618 A20 2.11263 0.00007 -0.00002 0.00025 0.00023 2.11286 A21 2.11429 -0.00005 0.00001 -0.00017 -0.00016 2.11413 A22 2.12937 0.00002 0.00000 0.00008 0.00007 2.12944 A23 2.07058 0.00000 0.00003 0.00013 0.00016 2.07074 A24 2.08312 -0.00002 -0.00003 -0.00020 -0.00023 2.08289 A25 1.94520 0.00001 -0.00004 0.00000 -0.00004 1.94515 A26 1.94416 0.00002 -0.00002 0.00009 0.00007 1.94423 A27 1.93845 0.00004 -0.00001 0.00023 0.00023 1.93868 A28 1.88608 -0.00001 -0.00001 -0.00005 -0.00006 1.88602 A29 1.87273 -0.00003 0.00005 -0.00002 0.00003 1.87275 A30 1.87394 -0.00004 0.00003 -0.00026 -0.00023 1.87371 A31 1.96157 -0.00001 0.00000 -0.00006 -0.00006 1.96151 A32 1.95281 0.00001 -0.00001 0.00002 0.00001 1.95282 A33 1.91985 0.00000 -0.00002 -0.00004 -0.00006 1.91979 A34 1.87092 -0.00001 0.00003 0.00001 0.00003 1.87096 A35 1.87029 0.00000 0.00002 0.00005 0.00007 1.87035 A36 1.88471 0.00000 -0.00002 0.00003 0.00001 1.88472 A37 2.11664 0.00006 -0.00003 0.00017 0.00014 2.11678 A38 2.09427 -0.00001 0.00000 -0.00002 -0.00002 2.09425 A39 2.16298 0.00001 -0.00001 0.00007 0.00006 2.16304 A40 2.02576 -0.00001 0.00000 -0.00006 -0.00006 2.02569 A41 2.09410 0.00000 0.00000 0.00000 0.00000 2.09409 A42 2.02571 0.00000 0.00000 0.00002 0.00002 2.02573 A43 2.16317 -0.00001 0.00001 -0.00002 -0.00001 2.16316 A44 2.11739 -0.00001 0.00001 0.00000 0.00002 2.11741 A45 2.03594 -0.00006 0.00002 -0.00021 -0.00019 2.03576 A46 2.14481 0.00005 -0.00001 0.00018 0.00018 2.14499 A47 2.09930 0.00001 -0.00001 0.00000 -0.00002 2.09928 A48 2.07694 -0.00003 0.00004 -0.00001 0.00002 2.07697 A49 2.09910 0.00000 0.00000 -0.00001 -0.00001 2.09909 A50 2.10699 0.00003 -0.00004 0.00002 -0.00002 2.10697 A51 2.12909 0.00001 -0.00002 0.00001 -0.00001 2.12908 A52 2.07116 -0.00004 0.00003 -0.00015 -0.00012 2.07103 A53 2.08283 0.00003 -0.00001 0.00014 0.00013 2.08296 A54 2.05629 0.00000 0.00000 -0.00001 -0.00001 2.05628 A55 2.10894 0.00002 0.00004 0.00020 0.00024 2.10918 A56 2.11795 -0.00002 -0.00004 -0.00019 -0.00023 2.11772 A57 2.13973 0.00000 0.00001 0.00001 0.00002 2.13975 A58 2.07858 -0.00001 0.00000 -0.00010 -0.00010 2.07848 A59 2.06483 0.00002 -0.00001 0.00009 0.00008 2.06491 A60 2.06379 0.00002 -0.00002 0.00000 -0.00002 2.06377 A61 2.14476 0.00003 0.00000 0.00010 0.00010 2.14486 A62 2.07347 -0.00004 0.00002 -0.00010 -0.00008 2.07339 A63 1.95371 -0.00001 0.00004 0.00000 0.00004 1.95375 A64 1.91976 0.00000 0.00002 0.00004 0.00006 1.91982 A65 1.96105 -0.00001 0.00002 0.00003 0.00004 1.96110 A66 1.88475 0.00000 0.00001 -0.00006 -0.00005 1.88471 A67 1.87090 0.00001 -0.00003 0.00001 -0.00002 1.87088 A68 1.86994 0.00001 -0.00006 -0.00003 -0.00009 1.86985 A69 1.94432 0.00000 0.00000 0.00006 0.00006 1.94437 A70 1.93966 0.00002 -0.00002 0.00008 0.00006 1.93973 A71 1.94407 -0.00001 0.00001 -0.00010 -0.00010 1.94397 A72 1.87009 0.00001 -0.00005 0.00000 -0.00005 1.87003 A73 1.88476 0.00000 0.00002 0.00001 0.00003 1.88479 A74 1.87767 -0.00001 0.00004 -0.00004 0.00000 1.87767 A75 1.93579 0.00000 0.00000 -0.00004 -0.00005 1.93574 A76 1.94772 0.00001 -0.00002 0.00002 0.00000 1.94772 A77 1.93296 -0.00001 -0.00001 -0.00008 -0.00009 1.93287 A78 1.85989 0.00000 0.00001 0.00003 0.00005 1.85994 A79 1.90141 0.00000 0.00001 0.00001 0.00003 1.90144 A80 1.88358 0.00000 0.00001 0.00007 0.00008 1.88366 D1 -0.86028 -0.00001 0.00009 0.00005 0.00015 -0.86013 D2 2.29929 0.00000 0.00007 0.00033 0.00040 2.29969 D3 1.21051 0.00001 0.00003 0.00008 0.00011 1.21062 D4 -1.91310 0.00001 0.00000 0.00035 0.00036 -1.91274 D5 -2.97383 0.00000 0.00006 0.00005 0.00012 -2.97371 D6 0.18575 0.00000 0.00004 0.00033 0.00037 0.18612 D7 3.10574 0.00000 0.00002 0.00024 0.00026 3.10600 D8 0.04823 0.00000 0.00001 0.00005 0.00006 0.04829 D9 -0.05353 0.00000 0.00004 -0.00003 0.00001 -0.05352 D10 -3.11104 -0.00001 0.00004 -0.00022 -0.00019 -3.11122 D11 -3.12578 0.00000 0.00001 -0.00016 -0.00014 -3.12592 D12 -0.00052 -0.00001 0.00005 -0.00024 -0.00019 -0.00070 D13 0.03356 0.00000 -0.00001 0.00012 0.00011 0.03366 D14 -3.12437 0.00000 0.00003 0.00004 0.00006 -3.12430 D15 0.03101 0.00000 -0.00004 -0.00003 -0.00007 0.03094 D16 -3.05710 0.00000 -0.00004 -0.00014 -0.00018 -3.05728 D17 3.08328 0.00000 -0.00003 0.00015 0.00012 3.08339 D18 -0.00484 0.00000 -0.00003 0.00004 0.00000 -0.00483 D19 -2.24253 0.00001 -0.00013 0.00034 0.00021 -2.24233 D20 0.98542 0.00001 -0.00014 0.00016 0.00002 0.98544 D21 0.01271 0.00000 0.00000 0.00001 0.00001 0.01272 D22 -3.11819 0.00000 -0.00002 -0.00017 -0.00018 -3.11838 D23 3.10292 0.00000 0.00001 0.00013 0.00014 3.10306 D24 -0.02798 0.00000 -0.00001 -0.00004 -0.00005 -0.02803 D25 -1.48378 0.00000 -0.00002 -0.00095 -0.00097 -1.48475 D26 0.62230 -0.00001 0.00001 -0.00097 -0.00096 0.62134 D27 2.71709 0.00000 -0.00003 -0.00095 -0.00098 2.71611 D28 1.71162 0.00000 -0.00002 -0.00108 -0.00110 1.71052 D29 -2.46548 -0.00001 0.00001 -0.00109 -0.00109 -2.46657 D30 -0.37069 0.00000 -0.00003 -0.00108 -0.00111 -0.37180 D31 -0.03247 0.00000 0.00003 0.00008 0.00011 -0.03236 D32 3.10535 -0.00001 0.00009 -0.00047 -0.00038 3.10498 D33 3.09836 0.00000 0.00005 0.00025 0.00030 3.09866 D34 -0.04700 -0.00001 0.00011 -0.00030 -0.00019 -0.04719 D35 0.00871 0.00000 -0.00003 -0.00014 -0.00017 0.00854 D36 -3.11644 0.00000 -0.00006 -0.00006 -0.00013 -3.11657 D37 -3.12911 0.00001 -0.00009 0.00040 0.00032 -3.12879 D38 0.02892 0.00001 -0.00012 0.00048 0.00036 0.02928 D39 0.57910 -0.00002 -0.00027 -0.00468 -0.00495 0.57415 D40 2.68712 -0.00001 -0.00033 -0.00469 -0.00502 2.68210 D41 -1.50806 -0.00002 -0.00031 -0.00480 -0.00511 -1.51317 D42 -2.56639 -0.00003 -0.00021 -0.00525 -0.00546 -2.57184 D43 -0.45837 -0.00002 -0.00026 -0.00526 -0.00552 -0.46389 D44 1.62963 -0.00004 -0.00024 -0.00537 -0.00561 1.62402 D45 -3.11823 0.00001 -0.00014 0.00000 -0.00014 -3.11837 D46 0.04488 0.00003 -0.00002 0.00119 0.00117 0.04605 D47 3.13095 0.00002 -0.00003 0.00083 0.00080 3.13175 D48 -0.03125 0.00001 0.00012 0.00066 0.00078 -0.03047 D49 -0.03051 0.00000 -0.00014 -0.00027 -0.00041 -0.03092 D50 3.09047 -0.00001 0.00001 -0.00044 -0.00043 3.09005 D51 -3.11693 -0.00001 0.00017 -0.00017 0.00000 -3.11693 D52 0.04698 0.00000 0.00000 0.00002 0.00002 0.04699 D53 -2.25342 0.00000 -0.00002 -0.00003 -0.00006 -2.25348 D54 0.97305 0.00001 -0.00004 0.00034 0.00031 0.97335 D55 -3.11153 0.00000 -0.00003 0.00029 0.00026 -3.11126 D56 0.04887 0.00000 -0.00001 0.00014 0.00013 0.04900 D57 -0.05246 0.00000 -0.00001 -0.00007 -0.00008 -0.05254 D58 3.10793 0.00000 0.00001 -0.00022 -0.00021 3.10772 D59 3.08344 -0.00001 0.00002 -0.00024 -0.00023 3.08321 D60 -0.00577 -0.00001 0.00004 -0.00028 -0.00024 -0.00601 D61 0.02970 0.00000 0.00000 0.00016 0.00015 0.02985 D62 -3.05951 0.00000 0.00002 0.00012 0.00014 -3.05937 D63 0.03426 0.00000 0.00001 -0.00004 -0.00003 0.03423 D64 -3.12341 -0.00001 0.00004 -0.00017 -0.00013 -3.12354 D65 -3.12622 0.00000 -0.00001 0.00011 0.00010 -3.12612 D66 -0.00071 0.00000 0.00003 -0.00002 0.00001 -0.00070 D67 -0.86748 0.00000 -0.00005 -0.00021 -0.00026 -0.86775 D68 1.20339 0.00000 -0.00005 -0.00019 -0.00024 1.20315 D69 -2.98092 0.00000 -0.00006 -0.00015 -0.00020 -2.98113 D70 2.29324 0.00000 -0.00003 -0.00037 -0.00040 2.29284 D71 -1.91908 0.00000 -0.00003 -0.00034 -0.00037 -1.91945 D72 0.17980 0.00000 -0.00004 -0.00030 -0.00034 0.17946 D73 0.00652 0.00000 0.00000 0.00006 0.00006 0.00658 D74 -3.13828 0.00000 0.00000 0.00007 0.00006 -3.13822 D75 -3.11889 0.00001 -0.00003 0.00019 0.00016 -3.11873 D76 0.01949 0.00001 -0.00004 0.00020 0.00016 0.01965 D77 -0.03053 0.00000 -0.00002 0.00003 0.00002 -0.03051 D78 3.10130 0.00000 -0.00002 -0.00006 -0.00008 3.10121 D79 3.11429 0.00000 -0.00001 0.00003 0.00002 3.11431 D80 -0.03707 0.00000 -0.00002 -0.00007 -0.00008 -0.03715 D81 -0.80255 -0.00001 0.00002 -0.00022 -0.00020 -0.80275 D82 1.28150 0.00001 -0.00005 -0.00013 -0.00019 1.28131 D83 -2.90821 0.00000 -0.00001 -0.00019 -0.00021 -2.90842 D84 2.33572 -0.00001 0.00002 -0.00021 -0.00020 2.33552 D85 -1.86342 0.00001 -0.00006 -0.00013 -0.00019 -1.86361 D86 0.23005 0.00000 -0.00002 -0.00019 -0.00021 0.22985 D87 0.01246 0.00000 0.00002 -0.00014 -0.00012 0.01234 D88 3.10386 0.00000 -0.00001 -0.00010 -0.00011 3.10375 D89 -3.11943 0.00000 0.00002 -0.00004 -0.00002 -3.11945 D90 -0.02804 0.00000 0.00000 -0.00001 -0.00001 -0.02804 D91 0.60704 0.00000 -0.00010 -0.00064 -0.00074 0.60630 D92 2.70241 -0.00001 -0.00005 -0.00069 -0.00073 2.70168 D93 -1.49930 0.00000 -0.00010 -0.00068 -0.00078 -1.50007 D94 -2.48189 0.00000 -0.00007 -0.00068 -0.00075 -2.48265 D95 -0.38652 -0.00001 -0.00002 -0.00072 -0.00074 -0.38727 D96 1.69496 0.00000 -0.00007 -0.00071 -0.00079 1.69417 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.009163 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-7.854112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001738 0.006488 -0.001879 2 6 0 -0.001489 0.004612 1.504114 3 6 0 1.214902 0.003515 2.215301 4 6 0 1.214710 0.045066 3.623936 5 6 0 -0.013767 0.048815 4.284567 6 6 0 -1.228900 -0.001658 3.607425 7 6 0 -1.196689 -0.017864 2.213881 8 1 0 -2.130375 -0.033368 1.660392 9 6 0 -2.536189 -0.043086 4.357441 10 1 0 -2.478646 0.519511 5.291475 11 1 0 -3.350643 0.372935 3.761392 12 1 0 -2.810979 -1.071584 4.613231 13 1 0 -0.015429 0.102977 5.368885 14 6 0 2.482853 0.153206 4.439480 15 1 0 2.945648 -0.820475 4.620646 16 1 0 3.230026 0.779335 3.948757 17 1 0 2.263404 0.591680 5.414040 18 7 0 2.396638 0.065022 1.450028 19 6 0 3.340132 -0.772428 1.622196 20 6 0 4.566471 -0.664770 0.832384 21 7 0 5.514234 -1.495893 1.012270 22 6 0 6.719069 -1.400704 0.288151 23 6 0 7.165937 -2.574975 -0.353478 24 6 0 8.366584 -2.546043 -1.050517 25 6 0 9.164187 -1.401939 -1.101986 26 6 0 8.724270 -0.273183 -0.419868 27 6 0 7.512571 -0.237683 0.273308 28 6 0 7.141377 1.018881 1.026804 29 1 0 6.639733 0.795656 1.969880 30 1 0 8.038317 1.598082 1.251181 31 1 0 6.474789 1.667184 0.451703 32 1 0 9.346689 0.616167 -0.414501 33 6 0 10.461413 -1.397824 -1.870335 34 1 0 11.053268 -2.291715 -1.658463 35 1 0 10.280795 -1.378788 -2.949702 36 1 0 11.067929 -0.525450 -1.622213 37 1 0 8.696860 -3.448104 -1.556470 38 6 0 6.337232 -3.831367 -0.300385 39 1 0 6.037348 -4.057471 0.725183 40 1 0 5.414988 -3.730168 -0.879909 41 1 0 6.894442 -4.678965 -0.701434 42 1 0 4.592511 0.140706 0.092219 43 1 0 3.294023 -1.608209 2.327066 44 1 0 0.663928 0.780198 -0.390703 45 1 0 0.356513 -0.944950 -0.405794 46 1 0 -1.007400 0.177575 -0.387971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505994 0.000000 3 C 2.529052 1.409040 0.000000 4 C 3.824626 2.444263 1.409248 0.000000 5 C 4.286672 2.780831 2.406978 1.394849 0.000000 6 C 3.812226 2.435261 2.812509 2.444113 1.391983 7 C 2.517557 1.390244 2.411686 2.794112 2.385685 8 H 2.701079 2.134952 3.391189 3.879594 3.372399 9 C 5.042774 3.816864 4.319909 3.822963 2.525147 10 H 5.866674 4.554726 4.834397 4.080032 2.703895 11 H 5.050907 4.055589 4.834364 4.579175 3.393156 12 H 5.509384 4.326435 4.807663 4.293225 3.031123 13 H 5.371648 3.866048 3.386547 2.135754 1.085671 14 C 5.091207 3.848429 2.564582 1.511619 2.503599 15 H 5.544248 4.367969 3.075732 2.176864 3.102701 16 H 5.162278 4.125429 2.769024 2.169368 3.341949 17 H 5.899619 4.556524 3.417196 2.145465 2.599216 18 N 2.804223 2.399498 1.409229 2.474516 3.720878 19 C 3.796370 3.432807 2.338903 3.031943 4.360195 20 C 4.692027 4.665356 3.686744 4.419381 5.779736 21 N 5.806169 5.737301 4.709540 5.261298 6.607030 22 C 6.872668 6.972760 5.998466 6.596641 7.962633 23 C 7.626476 7.840721 6.975819 7.622436 8.941135 24 C 8.811576 9.113540 8.265130 8.928250 10.267750 25 C 9.338527 9.632225 8.727590 9.360681 10.740321 26 C 8.740489 8.939673 7.963120 8.535052 9.929183 27 C 7.523309 7.618050 6.594706 7.139306 8.533349 28 C 7.287471 7.230291 6.129160 6.543607 7.921498 29 H 6.972787 6.704365 5.487851 5.721027 7.084109 30 H 8.291310 8.200098 7.073271 7.389414 8.742867 31 H 6.701421 6.768596 5.791760 6.353169 7.707874 32 H 9.377370 9.562610 8.568382 9.097484 10.489102 33 C 10.721043 11.082692 10.205594 10.852210 12.235399 34 H 11.412238 11.725300 10.819777 11.408834 12.777987 35 H 10.786062 11.290510 10.525133 11.288665 12.662966 36 H 11.200266 11.514638 10.587183 11.177364 12.570752 37 H 9.487706 9.846303 9.061988 9.747892 11.055369 38 C 7.416251 7.625636 6.875555 7.527765 8.741441 39 H 7.315391 7.319481 6.478275 6.963578 8.133068 40 H 6.638859 6.997883 6.415718 7.223527 8.391895 41 H 8.366610 8.622888 7.917711 8.560645 9.743483 42 H 4.597173 4.807994 3.991809 4.887914 6.229127 43 H 4.346639 3.760165 2.633039 2.956134 4.185572 44 H 1.092210 2.152823 2.774538 4.118386 4.780412 45 H 1.093950 2.162772 2.916600 4.237376 4.808759 46 H 1.090731 2.149828 3.427236 4.588108 4.778755 6 7 8 9 10 6 C 0.000000 7 C 1.394011 0.000000 8 H 2.145833 1.085523 0.000000 9 C 1.507728 2.527795 2.727426 0.000000 10 H 2.160904 3.376947 3.689408 1.091901 0.000000 11 H 2.160051 2.680865 2.463400 1.091643 1.767206 12 H 2.158555 3.077846 3.203181 1.094872 1.761262 13 H 2.141542 3.371058 4.271359 2.720034 2.499386 14 C 3.807021 4.303671 5.388879 5.023549 5.047430 15 H 4.373091 4.857536 5.928629 5.542936 5.627481 16 H 4.539656 4.820905 5.884811 5.838890 5.870207 17 H 3.976443 4.752348 5.812560 4.955343 4.744183 18 N 4.219400 3.674554 4.532966 5.726912 6.223478 19 C 5.040960 4.637047 5.520337 6.522626 6.999349 20 C 6.459636 5.961630 6.777316 7.953634 8.421383 21 N 7.378172 6.976025 7.810191 8.837993 9.287603 22 C 8.726117 8.263166 9.058991 10.201080 10.645113 23 C 9.632445 9.113927 9.845651 11.078559 11.595659 24 C 10.965565 10.416534 11.128733 12.425025 12.932034 25 C 11.495895 10.966239 11.707726 12.982705 13.421024 26 C 10.740503 10.267777 11.054787 12.234114 12.599727 27 C 9.358704 8.925545 9.744339 10.848759 11.206237 28 C 8.818313 8.485714 9.352756 10.289616 10.534782 29 H 8.076673 7.882313 8.814639 9.518480 9.708454 30 H 9.694966 9.424617 10.306861 11.142821 11.317853 31 H 8.490609 8.049611 8.854471 9.968828 10.242292 32 H 11.331402 10.884540 11.681185 12.822201 13.130348 33 C 12.985321 12.429661 13.148418 14.476124 14.913512 34 H 13.558230 13.047103 13.781269 15.030661 15.469885 35 H 13.317863 12.658884 13.307902 14.813963 15.307641 36 H 13.372938 12.860564 13.609293 14.868118 15.244694 37 H 11.707455 11.129439 11.799900 13.143434 13.694095 38 C 9.337237 8.810466 9.485242 10.713730 11.310117 39 H 8.806549 8.418191 9.153126 10.139730 10.692144 40 H 8.841900 8.189445 8.777924 10.210074 10.883713 41 H 10.316596 9.782195 10.421474 11.662778 12.279817 42 H 6.801895 6.167774 6.905554 8.309288 8.785045 43 H 4.967611 4.765344 5.687589 6.368940 6.829247 44 H 4.492118 3.298887 3.560479 5.784757 6.498528 45 H 4.416929 3.183492 3.359274 5.645307 6.530057 46 H 4.005544 2.616039 2.345499 4.990474 5.876870 11 12 13 14 15 11 H 0.000000 12 H 1.761676 0.000000 13 H 3.712219 3.125013 0.000000 14 C 5.876884 5.436447 2.666033 0.000000 15 H 6.465743 5.762106 3.190706 1.093185 0.000000 16 H 6.595868 6.353044 3.606550 1.091383 1.758323 17 H 5.856332 5.399732 2.331083 1.090956 1.757588 18 N 6.202295 6.198145 4.601843 2.991996 3.337414 19 C 7.117197 6.846309 5.105272 3.086878 3.024669 20 C 8.505094 8.299823 6.493311 4.245197 4.123377 21 N 9.467642 9.080535 7.218979 4.863596 4.480424 22 C 10.798533 10.470742 8.569036 6.131370 5.774589 23 C 11.671367 11.245765 9.564982 7.235102 6.755073 24 C 12.998782 12.617051 10.885044 8.487891 8.032821 25 C 13.543398 13.273185 11.331474 8.818535 8.470941 26 C 12.794684 12.610769 10.489685 7.921512 7.687573 27 C 11.425804 11.229692 9.096798 6.542770 6.332122 28 C 10.861755 10.783408 8.420951 5.839315 5.822634 29 H 10.158535 9.989486 7.504946 4.877634 4.825422 30 H 11.726490 11.667807 9.168078 6.566285 6.567952 31 H 10.448361 10.537772 8.291463 5.842093 6.001947 32 H 13.368601 13.264067 11.016360 8.419484 8.269823 33 C 15.020814 14.774960 12.822751 10.289650 9.947507 34 H 15.618830 15.265654 13.327949 10.798822 10.359790 35 H 15.294555 15.122396 13.319412 10.851494 10.555863 36 H 15.417053 15.225081 13.119115 10.531297 10.248500 37 H 13.712124 13.271903 11.682239 9.356000 8.839549 38 C 11.314995 10.744756 9.379552 7.293790 6.692148 39 H 10.815797 10.115598 8.689615 6.645317 5.933918 40 H 10.733752 10.242518 9.123040 7.209293 6.694778 41 H 12.263780 11.638473 10.366391 8.321117 7.668471 42 H 8.752741 8.759044 7.005551 4.832131 4.913519 43 H 7.080524 6.541067 4.809709 2.867555 2.449979 44 H 5.789865 6.367372 5.838922 5.199257 5.734284 45 H 5.731080 5.936300 5.880766 5.404068 5.655458 46 H 4.769295 5.461256 5.842172 5.957076 6.458246 16 17 18 19 20 16 H 0.000000 17 H 1.765398 0.000000 18 N 2.729180 4.001065 0.000000 19 C 2.798746 4.171117 1.273242 0.000000 20 C 3.685554 5.279618 2.371129 1.462635 0.000000 21 N 4.360874 5.856743 3.513899 2.371103 1.273334 22 C 5.506907 7.077944 4.709747 3.686682 2.339117 23 C 6.726962 8.205291 5.741814 4.667895 3.436914 24 C 7.901589 9.427863 6.979300 5.962745 4.639543 25 C 8.092109 9.698141 7.380005 6.460424 5.042242 26 C 7.097844 8.747872 6.606801 5.779984 4.359905 27 C 5.734408 7.393830 5.258237 4.417544 3.028939 28 C 4.888134 6.574569 4.858139 4.244142 3.082632 29 H 3.942374 5.572800 4.336810 3.669760 2.779417 30 H 5.573771 7.189706 5.849646 5.275407 4.165286 31 H 4.852437 6.596762 4.493872 4.140995 3.037203 32 H 7.515198 9.173081 7.216885 6.492693 5.103529 33 C 9.533877 11.145744 8.843377 7.956227 6.526286 34 H 10.103236 11.644569 9.494954 8.518417 7.136512 35 H 10.097503 11.752169 9.143420 8.333230 6.889665 36 H 9.704168 11.325921 9.218383 8.384869 6.950785 37 H 8.835442 10.310055 7.814977 6.779210 5.523919 38 C 6.997750 8.295425 5.811546 4.694255 3.800802 39 H 6.455012 7.605435 5.547533 4.344090 3.699378 40 H 6.958857 8.259821 5.379824 4.394744 3.612283 41 H 8.052656 9.307268 6.882183 5.770044 4.887311 42 H 4.139697 5.826654 2.582872 2.177865 1.094217 43 H 2.886927 3.928244 2.091458 1.094302 2.177906 44 H 5.041405 6.024027 2.627175 3.691135 4.337477 45 H 5.494756 6.314106 2.937044 3.611715 4.397195 46 H 6.093037 6.673304 3.870192 4.883064 5.767742 21 22 23 24 25 21 N 0.000000 22 C 1.408913 0.000000 23 C 2.399543 1.410777 0.000000 24 C 3.673391 2.412082 1.388616 0.000000 25 C 4.219131 2.812665 2.435012 1.395634 0.000000 26 C 3.721609 2.406953 2.780478 2.385697 1.390289 27 C 2.474370 1.408006 2.444575 2.794705 2.444333 28 C 2.995312 2.564828 3.849881 4.304077 3.805769 29 H 2.726713 2.767400 4.127474 4.824082 4.542979 30 H 4.000095 3.414756 4.555259 4.751773 3.975564 31 H 3.352903 3.081940 4.372861 4.856628 4.366501 32 H 4.602628 3.386130 3.865591 3.371156 2.139788 33 C 5.726571 4.320210 3.814014 2.525632 1.507704 34 H 6.200568 4.834096 4.110300 2.766325 2.161017 35 H 6.199277 4.813529 4.227715 2.938297 2.159028 36 H 6.223004 4.829921 4.586478 3.421534 2.159421 37 H 4.531960 3.392069 2.133839 1.085719 2.147497 38 C 2.802646 2.529881 1.506018 2.516550 3.812658 39 H 2.630161 2.777436 2.152909 3.295886 4.490826 40 H 2.929535 2.914000 2.162735 3.184836 4.418876 41 H 3.869587 3.428853 2.149781 2.615037 4.006381 42 H 2.091536 2.633739 3.767769 4.771592 4.970523 43 H 2.582758 3.991387 4.807460 6.165912 6.801454 44 H 5.538446 6.471623 7.316740 8.416064 8.804661 45 H 5.377409 6.416493 7.001997 8.193924 8.846957 46 H 6.876982 7.914950 8.624451 9.784101 10.318230 26 27 28 29 30 26 C 0.000000 27 C 1.396413 0.000000 28 C 2.503565 1.511454 0.000000 29 H 3.346432 2.169791 1.091269 0.000000 30 H 2.600879 2.145386 1.091018 1.765349 0.000000 31 H 3.095937 2.176542 1.093334 1.758303 1.757430 32 H 1.085531 2.136851 2.665134 3.611801 2.334629 33 C 2.527121 3.825808 5.025587 5.844985 4.958903 34 H 3.321569 4.526293 5.785637 6.494308 5.717209 35 H 3.169415 4.399202 5.605119 6.495216 5.615860 36 H 2.646130 4.039354 4.981973 5.852980 4.684477 37 H 3.372350 3.880391 5.389507 5.888669 5.812107 38 C 4.286362 3.824278 5.092444 5.162843 5.897454 39 H 4.780327 4.119618 5.203768 5.046284 6.022112 40 H 4.807674 4.234053 5.400874 5.486746 6.309806 41 H 4.778961 4.588812 5.959298 6.096907 6.672517 42 H 4.183894 2.950037 2.853307 2.854065 3.916723 43 H 6.230211 4.887986 4.836777 4.135205 5.826333 44 H 8.128934 6.955638 6.635031 6.425172 7.599101 45 H 8.394690 7.222919 7.207173 6.939192 8.259703 46 H 9.742156 8.555678 8.313360 8.026215 9.302132 31 32 33 34 35 31 H 0.000000 32 H 3.178483 0.000000 33 C 5.538891 2.723642 0.000000 34 H 6.410004 3.593832 1.092805 0.000000 35 H 5.944172 3.358518 1.094540 1.759957 0.000000 36 H 5.495971 2.392597 1.091083 1.766698 1.763518 37 H 5.927607 4.271378 2.723198 2.626842 2.954998 38 C 5.551452 5.371258 5.039419 5.143530 5.346560 39 H 5.747853 5.838964 5.777784 5.827445 6.219884 40 H 5.659308 5.879243 5.646873 5.870732 5.786977 41 H 6.463702 5.842454 4.985529 4.889857 5.235767 42 H 2.449966 4.804689 6.376731 7.122004 6.627119 43 H 4.935834 7.007054 8.308665 8.749715 8.758532 44 H 5.938223 8.684343 10.145137 10.907898 10.183016 45 H 6.707596 9.124715 10.220517 10.853733 10.254318 46 H 7.675098 10.363408 11.671031 12.376237 11.679386 36 37 38 39 40 36 H 0.000000 37 H 3.764067 0.000000 38 C 5.920794 2.700460 0.000000 39 H 6.579679 3.556722 1.092173 0.000000 40 H 6.540411 3.362734 1.093903 1.752364 0.000000 41 H 5.959657 2.344102 1.090755 1.776542 1.766594 42 H 6.731572 5.695912 4.356093 4.484739 4.074943 43 H 8.786511 6.903457 4.594241 4.011327 4.391570 44 H 10.557678 9.152352 7.311707 7.315865 6.569268 45 H 10.788423 8.783576 6.641650 6.575620 5.793996 46 H 12.158583 10.425142 8.367969 8.294770 7.533891 41 42 43 44 45 41 H 0.000000 42 H 5.399815 0.000000 43 H 5.618218 3.120787 0.000000 44 H 8.289652 4.009480 4.473047 0.000000 45 H 7.534905 4.401175 4.066620 1.752389 0.000000 46 H 9.280267 5.620583 5.390982 1.776654 1.766533 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.232227 -2.022695 1.824279 2 6 0 3.814434 -0.980174 0.906563 3 6 0 2.983163 -0.006837 0.317498 4 6 0 3.534703 0.994225 -0.506916 5 6 0 4.908172 0.968285 -0.748812 6 6 0 5.743630 -0.012049 -0.221014 7 6 0 5.172662 -0.974709 0.609978 8 1 0 5.805313 -1.736943 1.053951 9 6 0 7.216493 -0.034460 -0.542599 10 1 0 7.611119 0.974654 -0.677533 11 1 0 7.789857 -0.518901 0.250027 12 1 0 7.408984 -0.585882 -1.468680 13 1 0 5.337478 1.751637 -1.365852 14 6 0 2.713355 2.126193 -1.080525 15 1 0 2.214486 1.847885 -2.012581 16 1 0 1.939149 2.459150 -0.387083 17 1 0 3.356706 2.978993 -1.301919 18 7 0 1.621637 -0.032562 0.680147 19 6 0 0.702816 -0.044827 -0.201195 20 6 0 -0.701751 -0.042093 0.206830 21 7 0 -1.620507 -0.043507 -0.674797 22 6 0 -2.981994 -0.011274 -0.313757 23 6 0 -3.815246 -0.986939 -0.900324 24 6 0 -5.172522 -0.977537 -0.607121 25 6 0 -5.743865 -0.008028 0.218358 26 6 0 -4.908188 0.971007 0.743752 27 6 0 -3.532557 0.993394 0.504780 28 6 0 -2.712330 2.126116 1.078072 29 1 0 -1.925131 2.446603 0.393620 30 1 0 -3.353186 2.985550 1.280553 31 1 0 -2.230021 1.854701 2.020987 32 1 0 -5.336951 1.757036 1.357509 33 6 0 -7.220343 -0.024793 0.523156 34 1 0 -7.812575 -0.182672 -0.381585 35 1 0 -7.470822 -0.832700 1.217826 36 1 0 -7.543293 0.912926 0.977964 37 1 0 -5.805845 -1.741225 -1.048105 38 6 0 -3.232064 -2.035311 -1.810766 39 1 0 -2.596882 -1.579584 -2.573457 40 1 0 -2.602147 -2.740712 -1.261004 41 1 0 -4.022907 -2.603705 -2.301930 42 1 0 -0.889343 -0.059147 1.284712 43 1 0 0.890396 -0.078436 -1.278776 44 1 0 2.594021 -1.562412 2.581746 45 1 0 2.605434 -2.734374 1.278964 46 1 0 4.023483 -2.584933 2.321769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8163035 0.0927623 0.0902355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7069737232 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.33D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.46D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000028 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -886.338463464 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059924 0.000001627 0.000069654 2 6 -0.000034344 0.000000763 -0.000085678 3 6 0.000021631 0.000002377 -0.000005960 4 6 0.000035016 0.000002965 0.000095741 5 6 -0.000056366 0.000015533 -0.000132568 6 6 0.000108099 0.000009243 0.000106893 7 6 -0.000018747 -0.000045723 -0.000004998 8 1 -0.000000743 0.000016602 -0.000008234 9 6 -0.000016794 0.000029454 -0.000027017 10 1 0.000001249 -0.000036826 0.000010974 11 1 0.000003173 0.000006926 0.000012617 12 1 -0.000023563 -0.000003837 -0.000025755 13 1 0.000004737 0.000011466 0.000027413 14 6 -0.000038496 0.000031115 -0.000023793 15 1 0.000006724 -0.000019374 -0.000003832 16 1 0.000009231 -0.000015310 -0.000004692 17 1 0.000002103 -0.000003202 -0.000007242 18 7 -0.000017351 0.000015754 0.000015988 19 6 -0.000019158 -0.000042985 -0.000036337 20 6 0.000004059 0.000019192 0.000024891 21 7 0.000014257 0.000016910 -0.000001029 22 6 0.000013544 0.000058403 0.000021607 23 6 -0.000038078 -0.000097147 -0.000006307 24 6 0.000040312 0.000035115 -0.000024244 25 6 0.000008783 0.000024219 0.000013766 26 6 -0.000028263 -0.000005862 0.000013156 27 6 -0.000003519 -0.000069004 -0.000015026 28 6 -0.000016753 0.000073096 -0.000006679 29 1 0.000002166 -0.000009752 0.000013984 30 1 -0.000001211 -0.000022220 0.000012173 31 1 -0.000002445 -0.000022535 -0.000003611 32 1 0.000008771 0.000000505 -0.000004585 33 6 -0.000029038 -0.000078460 -0.000033226 34 1 0.000001729 0.000016151 0.000013685 35 1 0.000007435 0.000019880 0.000015680 36 1 0.000018910 0.000024098 0.000003615 37 1 -0.000010400 -0.000012979 0.000009207 38 6 0.000018721 0.000042232 -0.000019028 39 1 -0.000001240 -0.000002337 0.000006700 40 1 0.000000816 -0.000005710 0.000005110 41 1 -0.000001099 -0.000004844 0.000000572 42 1 0.000009480 0.000006038 -0.000001330 43 1 0.000006372 0.000015658 0.000022365 44 1 -0.000018289 0.000005637 -0.000003510 45 1 -0.000018763 -0.000003450 -0.000007982 46 1 -0.000012581 0.000000598 -0.000023132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132568 RMS 0.000031671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068764 RMS 0.000016062 Search for a local minimum. Step number 5 out of a maximum of 100 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 1 2 3 4 5 DE= -1.20D-06 DEPred=-7.85D-07 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 6.1208D-01 4.0898D-02 Trust test= 1.53D+00 RLast= 1.36D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00144 0.00569 0.00638 0.00663 0.00725 Eigenvalues --- 0.00731 0.01262 0.01449 0.01464 0.01527 Eigenvalues --- 0.01537 0.01559 0.01566 0.01587 0.01692 Eigenvalues --- 0.01911 0.01937 0.02000 0.02006 0.02128 Eigenvalues --- 0.02134 0.02170 0.02173 0.02184 0.02194 Eigenvalues --- 0.02200 0.02204 0.02243 0.02820 0.03505 Eigenvalues --- 0.04776 0.06910 0.06966 0.07061 0.07081 Eigenvalues --- 0.07125 0.07140 0.07157 0.07172 0.07177 Eigenvalues --- 0.07204 0.07219 0.07224 0.15731 0.15923 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16074 0.16216 0.22002 0.22006 0.23092 Eigenvalues --- 0.23433 0.23464 0.23485 0.24130 0.24775 Eigenvalues --- 0.24926 0.24943 0.24971 0.24978 0.24994 Eigenvalues --- 0.24996 0.24997 0.25000 0.26820 0.29422 Eigenvalues --- 0.30632 0.30961 0.31085 0.31200 0.31575 Eigenvalues --- 0.31781 0.31988 0.32105 0.33960 0.34203 Eigenvalues --- 0.34318 0.34324 0.34326 0.34351 0.34361 Eigenvalues --- 0.34368 0.34424 0.34473 0.34492 0.34540 Eigenvalues --- 0.34551 0.34562 0.34662 0.34710 0.34782 Eigenvalues --- 0.34905 0.35076 0.35228 0.35322 0.35614 Eigenvalues --- 0.36646 0.40870 0.41259 0.41733 0.42474 Eigenvalues --- 0.42810 0.44179 0.44456 0.45678 0.45957 Eigenvalues --- 0.46293 0.46767 0.46959 0.47233 0.51002 Eigenvalues --- 0.75192 0.75675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.21748190D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76989 -0.59036 -0.12015 -0.05938 Iteration 1 RMS(Cart)= 0.00595319 RMS(Int)= 0.00003616 Iteration 2 RMS(Cart)= 0.00003781 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84592 -0.00004 0.00022 -0.00005 0.00017 2.84609 R2 2.06398 -0.00001 -0.00004 -0.00008 -0.00012 2.06386 R3 2.06727 0.00000 0.00000 0.00000 0.00000 2.06726 R4 2.06118 0.00002 -0.00007 0.00006 -0.00001 2.06117 R5 2.66270 0.00003 0.00047 0.00052 0.00099 2.66369 R6 2.62718 0.00000 -0.00043 -0.00031 -0.00074 2.62644 R7 2.66309 0.00001 -0.00056 -0.00035 -0.00091 2.66219 R8 2.66306 -0.00003 0.00009 -0.00001 0.00008 2.66314 R9 2.63588 -0.00002 0.00045 0.00025 0.00071 2.63659 R10 2.85655 -0.00004 0.00027 0.00002 0.00029 2.85683 R11 2.63047 -0.00007 -0.00029 -0.00051 -0.00080 2.62966 R12 2.05162 0.00003 -0.00003 0.00014 0.00011 2.05174 R13 2.63430 0.00003 0.00040 0.00042 0.00082 2.63512 R14 2.84919 0.00002 0.00023 0.00036 0.00059 2.84978 R15 2.05134 0.00000 0.00003 0.00004 0.00007 2.05141 R16 2.06339 -0.00001 0.00015 0.00008 0.00023 2.06362 R17 2.06291 -0.00001 0.00020 0.00009 0.00029 2.06320 R18 2.06901 0.00000 0.00017 0.00018 0.00035 2.06936 R19 2.06582 0.00002 -0.00005 0.00006 0.00001 2.06583 R20 2.06241 0.00000 0.00001 0.00001 0.00001 2.06243 R21 2.06161 -0.00001 -0.00003 -0.00006 -0.00009 2.06152 R22 2.40608 0.00001 0.00005 0.00007 0.00012 2.40620 R23 2.76398 0.00000 -0.00001 -0.00001 -0.00002 2.76396 R24 2.06793 0.00000 -0.00002 -0.00002 -0.00004 2.06789 R25 2.40625 0.00000 0.00000 0.00000 0.00000 2.40625 R26 2.06777 0.00001 -0.00001 0.00002 0.00002 2.06779 R27 2.66246 -0.00001 -0.00013 -0.00017 -0.00030 2.66216 R28 2.66598 0.00005 -0.00042 -0.00016 -0.00058 2.66541 R29 2.66075 -0.00006 0.00048 0.00018 0.00066 2.66140 R30 2.62410 0.00003 0.00016 0.00025 0.00041 2.62451 R31 2.84596 -0.00004 0.00028 0.00003 0.00031 2.84627 R32 2.63737 0.00000 -0.00017 -0.00012 -0.00029 2.63708 R33 2.05171 0.00000 -0.00003 -0.00001 -0.00004 2.05167 R34 2.62726 0.00000 0.00020 0.00013 0.00033 2.62760 R35 2.84915 0.00000 0.00001 0.00001 0.00002 2.84917 R36 2.63884 -0.00001 -0.00024 -0.00026 -0.00051 2.63833 R37 2.05136 0.00001 0.00002 0.00006 0.00008 2.05144 R38 2.85624 0.00003 -0.00029 -0.00009 -0.00038 2.85586 R39 2.06220 0.00001 -0.00002 0.00005 0.00003 2.06223 R40 2.06173 -0.00001 0.00006 -0.00001 0.00005 2.06177 R41 2.06610 -0.00001 0.00011 0.00004 0.00014 2.06625 R42 2.06510 -0.00001 0.00005 -0.00002 0.00003 2.06513 R43 2.06838 -0.00001 0.00003 -0.00005 -0.00002 2.06836 R44 2.06185 0.00003 -0.00006 0.00013 0.00007 2.06192 R45 2.06391 0.00001 -0.00002 0.00003 0.00001 2.06392 R46 2.06718 0.00000 -0.00003 -0.00005 -0.00007 2.06710 R47 2.06123 0.00000 -0.00004 -0.00002 -0.00006 2.06116 A1 1.93561 0.00001 -0.00018 -0.00003 -0.00020 1.93541 A2 1.94775 0.00001 -0.00019 -0.00003 -0.00022 1.94753 A3 1.93299 0.00001 -0.00011 0.00000 -0.00010 1.93289 A4 1.85988 0.00001 -0.00001 0.00021 0.00020 1.86007 A5 1.90160 -0.00002 0.00025 -0.00004 0.00021 1.90181 A6 1.88354 -0.00002 0.00026 -0.00011 0.00014 1.88368 A7 2.10003 0.00001 -0.00011 -0.00006 -0.00017 2.09986 A8 2.10646 0.00002 0.00008 0.00020 0.00028 2.10674 A9 2.07655 -0.00003 0.00003 -0.00014 -0.00012 2.07644 A10 2.09945 0.00002 -0.00008 0.00007 -0.00001 2.09944 A11 2.03733 0.00001 -0.00015 -0.00007 -0.00022 2.03711 A12 2.14318 -0.00003 0.00025 0.00000 0.00025 2.14343 A13 2.06419 -0.00002 0.00014 -0.00006 0.00008 2.06427 A14 2.14275 -0.00003 0.00034 0.00013 0.00047 2.14322 A15 2.07504 0.00005 -0.00047 -0.00005 -0.00052 2.07452 A16 2.13926 0.00002 -0.00007 0.00011 0.00004 2.13929 A17 2.06521 -0.00002 -0.00013 -0.00026 -0.00039 2.06482 A18 2.07868 -0.00001 0.00021 0.00015 0.00036 2.07903 A19 2.05618 0.00001 -0.00005 -0.00002 -0.00007 2.05611 A20 2.11286 0.00005 0.00012 0.00047 0.00059 2.11346 A21 2.11413 -0.00006 -0.00007 -0.00045 -0.00052 2.11361 A22 2.12944 0.00000 0.00005 0.00004 0.00009 2.12953 A23 2.07074 0.00000 0.00024 0.00012 0.00036 2.07110 A24 2.08289 0.00001 -0.00028 -0.00017 -0.00046 2.08243 A25 1.94515 0.00001 -0.00018 0.00009 -0.00009 1.94507 A26 1.94423 0.00001 -0.00002 0.00011 0.00009 1.94432 A27 1.93868 0.00000 0.00015 0.00011 0.00026 1.93894 A28 1.88602 0.00000 -0.00009 0.00005 -0.00004 1.88598 A29 1.87275 -0.00001 0.00020 -0.00002 0.00019 1.87294 A30 1.87371 -0.00001 -0.00006 -0.00036 -0.00042 1.87329 A31 1.96151 -0.00001 -0.00005 -0.00021 -0.00026 1.96125 A32 1.95282 0.00001 -0.00002 0.00005 0.00003 1.95285 A33 1.91979 0.00001 -0.00011 0.00004 -0.00007 1.91972 A34 1.87096 -0.00001 0.00013 -0.00010 0.00003 1.87099 A35 1.87035 0.00000 0.00010 0.00012 0.00023 1.87058 A36 1.88472 0.00000 -0.00005 0.00011 0.00006 1.88478 A37 2.11678 -0.00003 0.00000 -0.00012 -0.00012 2.11665 A38 2.09425 0.00000 0.00000 0.00000 0.00000 2.09424 A39 2.16304 0.00000 0.00002 0.00001 0.00003 2.16307 A40 2.02569 0.00001 -0.00004 0.00002 -0.00003 2.02567 A41 2.09409 0.00001 -0.00002 0.00003 0.00001 2.09410 A42 2.02573 0.00000 0.00001 0.00006 0.00007 2.02580 A43 2.16316 -0.00001 0.00002 -0.00009 -0.00007 2.16309 A44 2.11741 -0.00002 0.00005 -0.00009 -0.00004 2.11737 A45 2.03576 0.00003 -0.00006 0.00009 0.00003 2.03579 A46 2.14499 -0.00004 0.00011 -0.00010 0.00000 2.14499 A47 2.09928 0.00001 -0.00006 0.00003 -0.00003 2.09925 A48 2.07697 -0.00003 0.00016 -0.00007 0.00009 2.07705 A49 2.09909 0.00001 0.00000 0.00008 0.00008 2.09917 A50 2.10697 0.00001 -0.00015 -0.00001 -0.00016 2.10681 A51 2.12908 0.00000 -0.00007 0.00002 -0.00005 2.12903 A52 2.07103 -0.00002 0.00001 -0.00025 -0.00023 2.07080 A53 2.08296 0.00002 0.00006 0.00022 0.00028 2.08325 A54 2.05628 0.00000 -0.00001 -0.00002 -0.00003 2.05625 A55 2.10918 -0.00001 0.00031 0.00015 0.00046 2.10964 A56 2.11772 0.00002 -0.00030 -0.00013 -0.00044 2.11729 A57 2.13975 0.00000 0.00007 0.00003 0.00010 2.13985 A58 2.07848 -0.00001 -0.00009 -0.00016 -0.00025 2.07823 A59 2.06491 0.00001 0.00002 0.00013 0.00015 2.06506 A60 2.06377 0.00001 -0.00008 0.00002 -0.00006 2.06371 A61 2.14486 -0.00003 0.00006 -0.00008 -0.00002 2.14484 A62 2.07339 0.00001 0.00002 0.00008 0.00010 2.07350 A63 1.95375 -0.00001 0.00017 -0.00003 0.00013 1.95388 A64 1.91982 -0.00001 0.00013 0.00004 0.00017 1.91999 A65 1.96110 -0.00002 0.00009 -0.00008 0.00001 1.96111 A66 1.88471 0.00000 0.00000 -0.00011 -0.00011 1.88460 A67 1.87088 0.00001 -0.00012 0.00003 -0.00010 1.87079 A68 1.86985 0.00002 -0.00030 0.00017 -0.00013 1.86972 A69 1.94437 0.00000 0.00004 0.00009 0.00013 1.94451 A70 1.93973 0.00001 -0.00001 0.00013 0.00012 1.93985 A71 1.94397 0.00000 -0.00005 -0.00016 -0.00020 1.94377 A72 1.87003 0.00001 -0.00023 0.00014 -0.00009 1.86994 A73 1.88479 -0.00001 0.00010 -0.00007 0.00003 1.88483 A74 1.87767 -0.00001 0.00014 -0.00014 0.00000 1.87767 A75 1.93574 0.00000 -0.00005 -0.00009 -0.00014 1.93561 A76 1.94772 0.00001 -0.00008 0.00007 -0.00001 1.94771 A77 1.93287 0.00000 -0.00012 -0.00006 -0.00018 1.93269 A78 1.85994 0.00000 0.00009 0.00003 0.00012 1.86006 A79 1.90144 0.00000 0.00007 -0.00001 0.00006 1.90150 A80 1.88366 0.00000 0.00010 0.00007 0.00017 1.88383 D1 -0.86013 -0.00001 0.00044 0.00008 0.00052 -0.85961 D2 2.29969 -0.00001 0.00055 0.00011 0.00066 2.30035 D3 1.21062 0.00001 0.00018 0.00031 0.00050 1.21112 D4 -1.91274 0.00001 0.00029 0.00034 0.00064 -1.91210 D5 -2.97371 0.00000 0.00031 0.00015 0.00047 -2.97324 D6 0.18612 0.00000 0.00042 0.00018 0.00061 0.18672 D7 3.10600 0.00000 0.00026 0.00014 0.00040 3.10640 D8 0.04829 0.00000 0.00009 0.00001 0.00010 0.04839 D9 -0.05352 0.00000 0.00016 0.00011 0.00027 -0.05325 D10 -3.11122 0.00000 -0.00002 -0.00002 -0.00004 -3.11126 D11 -3.12592 0.00000 -0.00005 -0.00014 -0.00020 -3.12612 D12 -0.00070 0.00000 0.00004 -0.00036 -0.00032 -0.00102 D13 0.03366 0.00000 0.00006 -0.00011 -0.00006 0.03361 D14 -3.12430 -0.00001 0.00015 -0.00033 -0.00018 -3.12448 D15 0.03094 0.00000 -0.00019 -0.00005 -0.00024 0.03070 D16 -3.05728 -0.00001 -0.00027 -0.00065 -0.00092 -3.05820 D17 3.08339 0.00000 -0.00002 0.00008 0.00006 3.08345 D18 -0.00483 0.00000 -0.00010 -0.00052 -0.00062 -0.00545 D19 -2.24233 -0.00002 -0.00028 -0.00252 -0.00280 -2.24512 D20 0.98544 -0.00002 -0.00044 -0.00265 -0.00309 0.98235 D21 0.01272 0.00000 0.00001 0.00000 0.00001 0.01273 D22 -3.11838 0.00000 -0.00021 -0.00012 -0.00032 -3.11870 D23 3.10306 0.00001 0.00011 0.00057 0.00069 3.10375 D24 -0.02803 0.00001 -0.00010 0.00046 0.00036 -0.02768 D25 -1.48475 0.00000 -0.00083 -0.00145 -0.00228 -1.48703 D26 0.62134 -0.00001 -0.00071 -0.00169 -0.00239 0.61895 D27 2.71611 0.00000 -0.00086 -0.00149 -0.00235 2.71376 D28 1.71052 0.00000 -0.00093 -0.00204 -0.00297 1.70755 D29 -2.46657 -0.00002 -0.00081 -0.00229 -0.00309 -2.46966 D30 -0.37180 0.00000 -0.00096 -0.00209 -0.00305 -0.37484 D31 -0.03236 0.00000 0.00019 0.00000 0.00019 -0.03217 D32 3.10498 -0.00001 0.00004 -0.00055 -0.00051 3.10446 D33 3.09866 0.00000 0.00041 0.00011 0.00052 3.09918 D34 -0.04719 -0.00001 0.00026 -0.00044 -0.00018 -0.04737 D35 0.00854 0.00000 -0.00023 0.00005 -0.00017 0.00836 D36 -3.11657 0.00001 -0.00033 0.00027 -0.00006 -3.11663 D37 -3.12879 0.00001 -0.00008 0.00060 0.00053 -3.12827 D38 0.02928 0.00001 -0.00018 0.00082 0.00064 0.02992 D39 0.57415 -0.00003 -0.00478 -0.01075 -0.01552 0.55863 D40 2.68210 -0.00002 -0.00502 -0.01055 -0.01558 2.66653 D41 -1.51317 -0.00003 -0.00502 -0.01086 -0.01587 -1.52904 D42 -2.57184 -0.00003 -0.00493 -0.01132 -0.01625 -2.58809 D43 -0.46389 -0.00002 -0.00518 -0.01112 -0.01630 -0.48019 D44 1.62402 -0.00003 -0.00517 -0.01143 -0.01660 1.60742 D45 -3.11837 0.00001 -0.00052 0.00066 0.00014 -3.11822 D46 0.04605 -0.00002 0.00081 -0.00071 0.00010 0.04615 D47 3.13175 -0.00001 0.00052 -0.00065 -0.00013 3.13162 D48 -0.03047 -0.00002 0.00095 -0.00068 0.00027 -0.03020 D49 -0.03092 0.00002 -0.00071 0.00062 -0.00009 -0.03101 D50 3.09005 0.00001 -0.00028 0.00059 0.00031 3.09035 D51 -3.11693 -0.00002 0.00052 -0.00073 -0.00021 -3.11714 D52 0.04699 -0.00002 0.00005 -0.00069 -0.00064 0.04635 D53 -2.25348 -0.00001 -0.00013 -0.00166 -0.00179 -2.25527 D54 0.97335 -0.00002 0.00008 -0.00191 -0.00183 0.97152 D55 -3.11126 0.00000 0.00011 -0.00011 0.00000 -3.11126 D56 0.04900 0.00000 0.00007 -0.00026 -0.00019 0.04880 D57 -0.05254 0.00000 -0.00009 0.00013 0.00004 -0.05250 D58 3.10772 0.00000 -0.00013 -0.00002 -0.00015 3.10757 D59 3.08321 0.00001 -0.00012 0.00023 0.00011 3.08332 D60 -0.00601 0.00000 -0.00004 -0.00027 -0.00031 -0.00632 D61 0.02985 0.00000 0.00010 -0.00003 0.00006 0.02992 D62 -3.05937 -0.00001 0.00018 -0.00053 -0.00036 -3.05972 D63 0.03423 0.00000 0.00001 -0.00008 -0.00007 0.03416 D64 -3.12354 0.00000 0.00005 -0.00028 -0.00022 -3.12376 D65 -3.12612 0.00000 0.00005 0.00008 0.00013 -3.12599 D66 -0.00070 0.00000 0.00010 -0.00013 -0.00003 -0.00073 D67 -0.86775 0.00000 -0.00038 -0.00041 -0.00079 -0.86854 D68 1.20315 0.00000 -0.00035 -0.00040 -0.00074 1.20241 D69 -2.98113 0.00000 -0.00036 -0.00030 -0.00066 -2.98178 D70 2.29284 0.00000 -0.00043 -0.00057 -0.00099 2.29185 D71 -1.91945 0.00000 -0.00039 -0.00055 -0.00094 -1.92039 D72 0.17946 0.00000 -0.00040 -0.00046 -0.00086 0.17860 D73 0.00658 0.00000 0.00006 -0.00007 0.00000 0.00658 D74 -3.13822 0.00000 0.00004 0.00005 0.00008 -3.13814 D75 -3.11873 0.00000 0.00001 0.00014 0.00015 -3.11858 D76 0.01965 0.00000 -0.00001 0.00025 0.00024 0.01990 D77 -0.03051 0.00000 -0.00004 0.00016 0.00012 -0.03039 D78 3.10121 0.00000 -0.00015 0.00018 0.00004 3.10125 D79 3.11431 0.00000 -0.00002 0.00005 0.00003 3.11434 D80 -0.03715 0.00000 -0.00012 0.00007 -0.00006 -0.03721 D81 -0.80275 -0.00001 -0.00007 -0.00046 -0.00054 -0.80329 D82 1.28131 0.00001 -0.00034 -0.00014 -0.00048 1.28083 D83 -2.90842 0.00000 -0.00020 -0.00033 -0.00053 -2.90895 D84 2.33552 -0.00001 -0.00010 -0.00035 -0.00044 2.33507 D85 -1.86361 0.00001 -0.00036 -0.00002 -0.00039 -1.86399 D86 0.22985 0.00000 -0.00022 -0.00022 -0.00044 0.22941 D87 0.01234 0.00000 -0.00003 -0.00011 -0.00015 0.01220 D88 3.10375 0.00000 -0.00011 0.00036 0.00025 3.10401 D89 -3.11945 0.00000 0.00007 -0.00013 -0.00006 -3.11951 D90 -0.02804 0.00000 -0.00001 0.00034 0.00034 -0.02770 D91 0.60630 0.00001 -0.00092 -0.00045 -0.00138 0.60492 D92 2.70168 -0.00001 -0.00072 -0.00059 -0.00131 2.70036 D93 -1.50007 0.00001 -0.00095 -0.00041 -0.00136 -1.50143 D94 -2.48265 0.00000 -0.00084 -0.00095 -0.00179 -2.48444 D95 -0.38727 -0.00001 -0.00064 -0.00109 -0.00173 -0.38900 D96 1.69417 0.00000 -0.00087 -0.00091 -0.00177 1.69239 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.031969 0.001800 NO RMS Displacement 0.005954 0.001200 NO Predicted change in Energy=-1.579723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002096 0.011681 -0.002178 2 6 0 -0.001920 0.007396 1.503901 3 6 0 1.215008 0.003573 2.215197 4 6 0 1.215025 0.042374 3.623430 5 6 0 -0.013652 0.046498 4.284479 6 6 0 -1.228633 -0.001015 3.607724 7 6 0 -1.196642 -0.014808 2.213716 8 1 0 -2.130715 -0.028046 1.660748 9 6 0 -2.536498 -0.042823 4.357342 10 1 0 -2.473888 0.504442 5.300258 11 1 0 -3.347428 0.389853 3.768099 12 1 0 -2.820803 -1.072888 4.596687 13 1 0 -0.014607 0.098262 5.368976 14 6 0 2.483197 0.146368 4.439749 15 1 0 2.942536 -0.828943 4.620957 16 1 0 3.232726 0.770010 3.949433 17 1 0 2.264591 0.585544 5.414129 18 7 0 2.396595 0.064890 1.449596 19 6 0 3.340317 -0.772300 1.622233 20 6 0 4.566580 -0.664868 0.832289 21 7 0 5.514590 -1.495592 1.012718 22 6 0 6.719110 -1.400690 0.288341 23 6 0 7.167274 -2.575673 -0.350404 24 6 0 8.368002 -2.547026 -1.047749 25 6 0 9.164097 -1.402190 -1.102086 26 6 0 8.722754 -0.272188 -0.422599 27 6 0 7.511384 -0.236452 0.270603 28 6 0 7.138548 1.021428 1.020682 29 1 0 6.635764 0.800182 1.963638 30 1 0 8.034779 1.601806 1.244970 31 1 0 6.472295 1.668109 0.443226 32 1 0 9.344244 0.617873 -0.419626 33 6 0 10.461311 -1.397653 -1.870473 34 1 0 11.054966 -2.289828 -1.656344 35 1 0 10.280777 -1.381746 -2.949894 36 1 0 11.066050 -0.523387 -1.624512 37 1 0 8.699160 -3.450086 -1.551294 38 6 0 6.340231 -3.833218 -0.294111 39 1 0 6.041630 -4.057596 0.732217 40 1 0 5.417398 -3.734414 -0.873038 41 1 0 6.898417 -4.680730 -0.693889 42 1 0 4.592579 0.140311 0.091787 43 1 0 3.294466 -1.607631 2.327622 44 1 0 0.665014 0.784804 -0.389507 45 1 0 0.354486 -0.939837 -0.407377 46 1 0 -1.007469 0.185173 -0.387936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506085 0.000000 3 C 2.529458 1.409564 0.000000 4 C 3.824573 2.444296 1.408768 0.000000 5 C 4.286814 2.780877 2.406943 1.395224 0.000000 6 C 3.812603 2.435358 2.812568 2.444094 1.391558 7 C 2.517504 1.389853 2.411721 2.794048 2.385641 8 H 2.701466 2.134860 3.391501 3.879570 3.372162 9 C 5.042973 3.816901 4.320271 3.823586 2.525478 10 H 5.870979 4.557412 4.834917 4.078399 2.700792 11 H 5.054627 4.057745 4.834930 4.577953 3.390959 12 H 5.501905 4.321856 4.808122 4.298715 3.038190 13 H 5.371866 3.866163 3.386331 2.135895 1.085732 14 C 5.091712 3.848938 2.564629 1.511771 2.503665 15 H 5.545348 4.368675 3.076543 2.176820 3.101397 16 H 5.162787 4.126153 2.768788 2.169527 3.342857 17 H 5.899455 4.556447 3.416648 2.145512 2.599437 18 N 2.804318 2.399819 1.409274 2.474302 3.721047 19 C 3.798034 3.434018 2.338915 3.030734 4.359712 20 C 4.693278 4.666283 3.686771 4.418550 5.779462 21 N 5.808245 5.738651 4.709549 5.259982 6.606354 22 C 6.874140 6.973703 5.998322 6.595468 7.962007 23 C 7.629910 7.842706 6.975979 7.620682 8.940001 24 C 8.814689 9.115459 8.265452 8.926925 10.266993 25 C 9.339590 9.632963 8.727460 9.359755 10.739872 26 C 8.739585 8.939211 7.962428 8.534359 9.928893 27 C 7.522524 7.617757 6.594195 7.138861 8.533313 28 C 7.283861 7.228281 6.127905 6.543773 7.921920 29 H 6.967593 6.700651 5.484748 5.719580 7.083014 30 H 8.287053 8.197421 7.071419 7.389042 8.742702 31 H 6.697752 6.767455 5.792204 6.355753 7.710535 32 H 9.375276 9.561559 8.567621 9.097346 10.489294 33 C 10.721923 11.083310 10.205403 10.851288 12.234944 34 H 11.414545 11.726855 10.820041 11.407876 12.777563 35 H 10.787407 11.291584 10.525466 11.288249 12.662989 36 H 11.199202 11.513846 10.586032 11.176031 12.569834 37 H 9.491863 9.848716 9.062381 9.746144 11.054205 38 C 7.422505 7.629288 6.876445 7.525628 8.739994 39 H 7.322908 7.324218 6.479862 6.961680 8.131949 40 H 6.645490 7.001428 6.416371 7.220962 8.389969 41 H 8.373427 8.626904 7.918751 8.558500 9.742050 42 H 4.597436 4.808446 3.991936 4.887736 6.229352 43 H 4.349420 3.762046 2.633013 2.953931 4.184384 44 H 1.092145 2.152710 2.774401 4.117934 4.780359 45 H 1.093948 2.162697 2.916919 4.237060 4.808523 46 H 1.090726 2.149833 3.427636 4.588130 4.778950 6 7 8 9 10 6 C 0.000000 7 C 1.394443 0.000000 8 H 2.145972 1.085560 0.000000 9 C 1.508041 2.528069 2.726994 0.000000 10 H 2.161207 3.380491 3.694231 1.092020 0.000000 11 H 2.160507 2.684351 2.468999 1.091798 1.767403 12 H 2.159158 3.071805 3.191810 1.095057 1.761628 13 H 2.141430 3.371299 4.271395 2.720890 2.493545 14 C 3.806793 4.303768 5.389012 5.023935 5.043945 15 H 4.371586 4.856997 5.928082 5.541416 5.619343 16 H 4.540371 4.821613 5.885701 5.840465 5.870323 17 H 3.976150 4.752178 5.812321 4.956016 4.740540 18 N 4.219495 3.674450 4.533185 5.727303 6.224340 19 C 5.041068 4.637633 5.521557 6.523030 6.997350 20 C 6.459740 5.962017 6.778323 7.954035 8.420108 21 N 7.378270 6.976801 7.811807 8.838386 9.284337 22 C 8.726054 8.263587 9.060191 10.201316 10.642370 23 C 9.632596 9.115253 9.848236 11.078872 11.591768 24 C 10.965902 10.417855 11.131230 12.425545 12.928852 25 C 11.495845 10.966508 11.708728 12.982957 13.418940 26 C 10.739979 10.266977 11.054308 12.234018 12.598374 27 C 9.358403 8.924939 9.744025 10.848911 11.204999 28 C 8.817477 8.483661 9.350418 10.289434 10.534750 29 H 8.074261 7.878663 8.810725 9.516873 9.705991 30 H 9.693423 9.421839 10.303716 11.141973 11.317316 31 H 8.491426 8.048567 8.852744 9.970253 10.245929 32 H 11.330856 10.883246 11.679891 12.822167 13.130048 33 C 12.985224 12.429832 13.149315 14.476336 14.911630 34 H 13.558610 13.048179 13.783358 15.031346 15.467131 35 H 13.318232 12.659484 13.309232 14.814552 15.306998 36 H 13.371926 12.859403 13.608560 14.867509 15.242663 37 H 11.707803 11.131188 11.803126 13.143875 13.690108 38 C 9.337976 8.813280 9.489876 10.714450 11.304908 39 H 8.808015 8.422088 9.158967 10.141214 10.686124 40 H 8.842241 8.192011 8.782440 10.210249 10.878873 41 H 10.317585 9.785448 10.426746 11.663737 12.274197 42 H 6.802080 6.167797 6.905988 8.309768 8.786109 43 H 4.967726 4.766561 5.689675 6.369343 6.824318 44 H 4.492357 3.298775 3.560952 5.785087 6.504209 45 H 4.416864 3.183049 3.359275 5.644907 6.531671 46 H 4.006105 2.616175 2.346114 4.990749 5.882845 11 12 13 14 15 11 H 0.000000 12 H 1.761676 0.000000 13 H 3.708845 3.137317 0.000000 14 C 5.874231 5.444597 2.665483 0.000000 15 H 6.463473 5.768551 3.188093 1.093188 0.000000 16 H 6.593621 6.360851 3.607148 1.091390 1.758353 17 H 5.851706 5.411085 2.331142 1.090909 1.757699 18 N 6.202811 6.198384 4.601798 2.992516 3.339838 19 C 7.119079 6.848148 5.104064 3.084963 3.025522 20 C 8.506642 8.301241 6.492393 4.244096 4.125342 21 N 9.470079 9.083077 7.217296 4.861061 4.480990 22 C 10.800461 10.472786 8.567534 6.129480 5.775895 23 C 11.675418 11.246944 9.562460 7.231573 6.753807 24 C 13.002652 12.618324 10.883016 8.485160 8.032541 25 C 13.545051 13.274874 11.330252 8.817278 8.472878 26 C 12.794122 12.613011 10.489091 7.921470 7.691446 27 C 11.425347 11.232485 9.096482 6.543011 6.336482 28 C 10.858310 10.787152 8.421848 5.841921 5.830297 29 H 10.153255 9.993398 7.504429 4.878772 4.832735 30 H 11.721334 11.671832 9.168461 6.568483 6.575467 31 H 10.445845 10.541630 8.295018 5.848144 6.012312 32 H 13.366659 13.266893 11.016623 8.420796 8.275422 33 C 15.022315 14.776474 12.821553 10.288498 9.949576 34 H 15.621596 15.268213 13.326423 10.796880 10.360995 35 H 15.296992 15.122753 13.318744 10.851000 10.558085 36 H 15.416310 15.226620 13.117784 10.530393 10.251376 37 H 13.717193 13.272464 11.679497 9.352287 8.837748 38 C 11.321953 10.745411 9.376089 7.288569 6.687892 39 H 10.823623 10.118564 8.686121 6.639394 5.928819 40 H 10.741132 10.240584 9.119145 7.203868 6.689595 41 H 12.271818 11.639157 10.362770 8.315605 7.663737 42 H 8.753357 8.759236 7.005473 4.832629 4.916856 43 H 7.083761 6.544549 4.807272 2.862822 2.447365 44 H 5.791492 6.361138 5.838951 5.199529 5.735507 45 H 5.736449 5.927969 5.880487 5.404247 5.656364 46 H 4.773880 5.451364 5.842547 5.957583 6.459101 16 17 18 19 20 16 H 0.000000 17 H 1.765403 0.000000 18 N 2.728643 4.000754 0.000000 19 C 2.793950 4.168861 1.273304 0.000000 20 C 3.681661 5.277873 2.371171 1.462626 0.000000 21 N 4.354785 5.853721 3.513952 2.371101 1.273333 22 C 5.501855 7.075420 4.709625 3.686514 2.338952 23 C 6.720332 8.201186 5.742121 4.667875 3.437084 24 C 7.895924 9.424463 6.979724 5.962892 4.639813 25 C 8.088106 9.696151 7.379871 6.460270 5.042084 26 C 7.095157 8.747055 6.605983 5.779453 4.359211 27 C 5.731812 7.393266 5.257556 4.417220 3.028350 28 C 4.888378 6.576308 4.856444 4.243334 3.081251 29 H 3.940173 5.573071 4.333064 3.667319 2.776301 30 H 5.573663 7.190949 5.847487 5.274152 4.163715 31 H 4.857456 6.602015 4.493820 4.141852 3.037417 32 H 7.514152 9.173616 7.215927 6.492219 5.102821 33 C 9.530085 11.143820 8.843163 7.956043 6.526082 34 H 10.098257 11.641738 9.495207 8.518672 7.136732 35 H 10.094840 11.751015 9.143773 8.333412 6.889910 36 H 9.700655 11.324216 9.217139 8.383928 6.949748 37 H 8.828880 10.305684 7.815544 6.779308 5.524230 38 C 6.989561 8.289771 5.812746 4.694792 3.801717 39 H 6.445635 7.599019 5.549397 4.345388 3.700863 40 H 6.951177 8.254133 5.380947 4.394857 3.613052 41 H 8.044148 9.301284 6.883447 5.770644 4.888132 42 H 4.138497 5.826241 2.582959 2.177908 1.094227 43 H 2.878760 3.923925 2.091513 1.094282 2.177865 44 H 5.041802 6.023333 2.626585 3.691737 4.337805 45 H 5.494510 6.313891 2.937352 3.614219 4.399332 46 H 6.093772 6.673128 3.870226 4.884750 5.769016 21 22 23 24 25 21 N 0.000000 22 C 1.408757 0.000000 23 C 2.399175 1.410473 0.000000 24 C 3.673282 2.412068 1.388833 0.000000 25 C 4.219007 2.812695 2.435034 1.395482 0.000000 26 C 3.721447 2.406977 2.780426 2.385697 1.390464 27 C 2.474541 1.408355 2.444589 2.794745 2.444316 28 C 2.995445 2.564938 3.849654 4.303932 3.805643 29 H 2.726144 2.767201 4.127189 4.824200 4.543300 30 H 3.999896 3.414835 4.555119 4.751884 3.975931 31 H 3.354179 3.082601 4.372931 4.856344 4.365836 32 H 4.602672 3.386317 3.865582 3.371079 2.139827 33 C 5.726468 4.320250 3.814318 2.525842 1.507714 34 H 6.200845 4.834462 4.111124 2.767005 2.161131 35 H 6.199338 4.813730 4.228085 2.938493 2.159117 36 H 6.222449 4.829550 4.586467 3.421583 2.159316 37 H 4.531632 3.391885 2.133872 1.085698 2.147517 38 C 2.802495 2.529821 1.506183 2.516767 3.812734 39 H 2.630650 2.777617 2.152960 3.295771 4.490617 40 H 2.928796 2.913679 2.162844 3.185354 4.419218 41 H 3.869444 3.428643 2.149775 2.614878 4.006089 42 H 2.091505 2.633524 3.768442 4.772226 4.970254 43 H 2.582727 3.991200 4.807034 6.165741 6.801300 44 H 5.539388 6.472089 7.319407 8.418456 8.804835 45 H 5.380725 6.419101 7.006661 8.198145 8.849048 46 H 6.879248 7.916586 8.628448 9.787734 10.319423 26 27 28 29 30 26 C 0.000000 27 C 1.396146 0.000000 28 C 2.503240 1.511253 0.000000 29 H 3.346585 2.169721 1.091287 0.000000 30 H 2.601144 2.145350 1.091043 1.765312 0.000000 31 H 3.094991 2.176432 1.093410 1.758315 1.757427 32 H 1.085573 2.136741 2.665040 3.612346 2.335316 33 C 2.526973 3.825528 5.025085 5.845142 4.958911 34 H 3.321478 4.526196 5.785259 6.494750 5.716989 35 H 3.169507 4.399186 5.604848 6.495362 5.616314 36 H 2.645512 4.038495 4.980841 5.852699 4.683906 37 H 3.372468 3.880408 5.389342 5.888729 5.812237 38 C 4.286474 3.824556 5.092502 5.162670 5.897435 39 H 4.780307 4.120001 5.204126 5.046524 6.021992 40 H 4.807835 4.234198 5.400608 5.485773 6.309666 41 H 4.778812 4.588854 5.959197 6.096871 6.672387 42 H 4.182474 2.948448 2.849767 2.848484 3.913380 43 H 6.230043 4.888135 4.837046 4.134528 5.826078 44 H 8.126838 6.953523 6.629575 6.417740 7.592921 45 H 8.394873 7.223268 7.204819 6.935693 8.256943 46 H 9.741027 8.554665 8.309099 8.020421 9.297069 31 32 33 34 35 31 H 0.000000 32 H 3.177357 0.000000 33 C 5.537540 2.723076 0.000000 34 H 6.408926 3.593156 1.092820 0.000000 35 H 5.943014 3.358248 1.094530 1.759902 0.000000 36 H 5.493704 2.391410 1.091122 1.766762 1.763540 37 H 5.927306 4.271428 2.723882 2.628128 2.955608 38 C 5.552090 5.371411 5.039861 5.144557 5.347036 39 H 5.749146 5.839008 5.777791 5.827844 6.220006 40 H 5.659736 5.879465 5.647689 5.872187 5.787990 41 H 6.463928 5.842301 4.985695 4.890770 5.235762 42 H 2.447653 4.802908 6.376348 7.122077 6.627524 43 H 4.937612 7.007143 8.308536 8.750014 8.758524 44 H 5.932805 8.680887 10.145137 10.909140 10.183929 45 H 6.704662 9.123725 10.222434 10.857379 10.256263 46 H 7.670515 10.360801 11.672025 12.378887 11.680897 36 37 38 39 40 36 H 0.000000 37 H 3.764717 0.000000 38 C 5.921006 2.700342 0.000000 39 H 6.579483 3.556115 1.092180 0.000000 40 H 6.540847 3.363159 1.093864 1.752414 0.000000 41 H 5.959758 2.343566 1.090721 1.776558 1.766643 42 H 6.729933 5.696900 4.357996 4.486906 4.077341 43 H 8.785924 6.902996 4.593844 4.011803 4.390247 44 H 10.555479 9.155957 7.317329 7.322234 6.575887 45 H 10.788534 8.788828 6.649333 6.585037 5.801688 46 H 12.157345 10.430109 8.375259 8.303351 7.541711 41 42 43 44 45 41 H 0.000000 42 H 5.401538 0.000000 43 H 5.618001 3.120794 0.000000 44 H 8.295784 4.009087 4.474433 0.000000 45 H 7.543170 4.401968 4.070584 1.752465 0.000000 46 H 9.288362 5.620737 5.393982 1.776728 1.766620 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.233405 -2.019608 1.828626 2 6 0 3.815266 -0.978611 0.908813 3 6 0 2.983073 -0.006732 0.317393 4 6 0 3.533777 0.992384 -0.509117 5 6 0 4.907634 0.966889 -0.751018 6 6 0 5.743612 -0.011237 -0.221070 7 6 0 5.173103 -0.972759 0.612277 8 1 0 5.806698 -1.733341 1.057825 9 6 0 7.216771 -0.034379 -0.542712 10 1 0 7.607855 0.973642 -0.695860 11 1 0 7.792151 -0.502549 0.258398 12 1 0 7.411282 -0.602020 -1.458736 13 1 0 5.335946 1.749131 -1.370260 14 6 0 2.712007 2.122301 -1.086553 15 1 0 2.216010 1.841536 -2.019408 16 1 0 1.935466 2.455041 -0.395612 17 1 0 3.354593 2.975723 -1.307542 18 7 0 1.621548 -0.032851 0.680187 19 6 0 0.702694 -0.044687 -0.201215 20 6 0 -0.701868 -0.042199 0.206795 21 7 0 -1.620624 -0.043042 -0.674832 22 6 0 -2.981950 -0.011278 -0.313752 23 6 0 -3.815376 -0.984963 -0.902625 24 6 0 -5.172872 -0.975915 -0.609399 25 6 0 -5.743826 -0.008457 0.218493 26 6 0 -4.907682 0.969035 0.746475 27 6 0 -3.532319 0.991723 0.507555 28 6 0 -2.711723 2.122321 1.083974 29 1 0 -1.923279 2.443401 0.401208 30 1 0 -3.351804 2.982129 1.287442 31 1 0 -2.230818 1.848567 2.027019 32 1 0 -5.336409 1.753535 1.362284 33 6 0 -7.220227 -0.025002 0.523728 34 1 0 -7.813005 -0.179708 -0.381222 35 1 0 -7.471219 -0.834716 1.216088 36 1 0 -7.542114 0.911707 0.981452 37 1 0 -5.806218 -1.738264 -1.052610 38 6 0 -3.232659 -2.031259 -1.816022 39 1 0 -2.598141 -1.573538 -2.578082 40 1 0 -2.602290 -2.737832 -1.268366 41 1 0 -4.023894 -2.598422 -2.307901 42 1 0 -0.889541 -0.059547 1.284668 43 1 0 0.890253 -0.077699 -1.278798 44 1 0 2.594401 -1.557991 2.584512 45 1 0 2.607614 -2.732976 1.284369 46 1 0 4.024937 -2.579961 2.327791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8163315 0.0927396 0.0902571 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7088325153 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.46D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000022 -0.000014 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338465158 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042618 -0.000012002 0.000170442 2 6 0.000246096 0.000010080 -0.000070066 3 6 -0.000068995 -0.000006640 -0.000322244 4 6 -0.000037507 -0.000015595 0.000401689 5 6 0.000187764 0.000030089 -0.000040037 6 6 -0.000150856 -0.000063936 -0.000066743 7 6 -0.000198686 -0.000029528 0.000213418 8 1 0.000030315 0.000010451 -0.000027281 9 6 0.000034478 0.000049606 -0.000000492 10 1 -0.000001916 -0.000093579 -0.000084019 11 1 0.000071715 -0.000010018 0.000035994 12 1 0.000045922 0.000095082 -0.000061695 13 1 -0.000025141 0.000016645 -0.000016589 14 6 -0.000087434 0.000051904 -0.000127531 15 1 0.000005082 -0.000007385 0.000020054 16 1 0.000003808 -0.000022404 0.000014297 17 1 0.000003055 0.000000413 0.000022994 18 7 -0.000061518 -0.000022091 0.000038683 19 6 -0.000008929 -0.000017352 -0.000068968 20 6 -0.000041094 0.000071593 0.000055110 21 7 -0.000039160 -0.000029104 0.000000001 22 6 0.000120611 0.000324599 0.000088250 23 6 0.000079958 -0.000283508 -0.000119568 24 6 -0.000085161 -0.000018978 0.000033423 25 6 0.000016779 0.000152813 0.000039787 26 6 0.000123641 -0.000050205 -0.000070161 27 6 -0.000189909 -0.000253654 -0.000023610 28 6 -0.000050458 0.000189148 0.000053167 29 1 0.000010961 -0.000006469 0.000001667 30 1 -0.000000058 -0.000035521 0.000002606 31 1 0.000026563 -0.000049748 0.000016360 32 1 -0.000015113 -0.000013097 0.000002752 33 6 -0.000014232 -0.000095561 -0.000023864 34 1 -0.000005415 0.000021395 0.000020555 35 1 -0.000004046 0.000023746 0.000011809 36 1 0.000014279 -0.000003572 -0.000007306 37 1 0.000008615 -0.000009346 -0.000011719 38 6 0.000084031 0.000132858 0.000001516 39 1 -0.000008535 -0.000004604 -0.000004105 40 1 -0.000010852 -0.000010605 -0.000001788 41 1 -0.000002818 -0.000028153 -0.000006422 42 1 -0.000019960 -0.000022958 -0.000007510 43 1 0.000005651 0.000009787 0.000005373 44 1 -0.000006939 0.000018744 -0.000034132 45 1 -0.000016781 0.000007506 -0.000020761 46 1 -0.000010429 -0.000000843 -0.000033339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401689 RMS 0.000089042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247530 RMS 0.000045293 Search for a local minimum. Step number 6 out of a maximum of 100 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 1 2 3 4 5 6 DE= -1.69D-06 DEPred=-1.58D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 6.1208D-01 1.2174D-01 Trust test= 1.07D+00 RLast= 4.06D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00569 0.00638 0.00663 0.00726 Eigenvalues --- 0.00732 0.01262 0.01450 0.01474 0.01529 Eigenvalues --- 0.01540 0.01562 0.01567 0.01598 0.01792 Eigenvalues --- 0.01913 0.01939 0.02004 0.02022 0.02128 Eigenvalues --- 0.02134 0.02155 0.02176 0.02188 0.02193 Eigenvalues --- 0.02202 0.02217 0.02353 0.02838 0.03603 Eigenvalues --- 0.04729 0.06899 0.06915 0.07036 0.07073 Eigenvalues --- 0.07095 0.07124 0.07154 0.07173 0.07177 Eigenvalues --- 0.07206 0.07215 0.07226 0.15512 0.15943 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16023 Eigenvalues --- 0.16061 0.16582 0.21997 0.22006 0.22822 Eigenvalues --- 0.23437 0.23475 0.23521 0.24471 0.24583 Eigenvalues --- 0.24927 0.24945 0.24973 0.24979 0.24994 Eigenvalues --- 0.24996 0.24996 0.25478 0.27841 0.29459 Eigenvalues --- 0.30817 0.30960 0.31089 0.31200 0.31576 Eigenvalues --- 0.31713 0.32060 0.32151 0.33980 0.34090 Eigenvalues --- 0.34313 0.34323 0.34332 0.34344 0.34366 Eigenvalues --- 0.34372 0.34445 0.34489 0.34494 0.34512 Eigenvalues --- 0.34554 0.34570 0.34628 0.34712 0.34784 Eigenvalues --- 0.34905 0.35076 0.35187 0.35317 0.35632 Eigenvalues --- 0.36644 0.41210 0.41510 0.42142 0.42633 Eigenvalues --- 0.44114 0.44460 0.45494 0.45847 0.46237 Eigenvalues --- 0.46492 0.46756 0.47012 0.47281 0.68157 Eigenvalues --- 0.75364 0.77722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.33679433D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00233 0.70902 -0.68613 -0.01360 -0.01161 Iteration 1 RMS(Cart)= 0.00353669 RMS(Int)= 0.00002420 Iteration 2 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84609 -0.00009 0.00010 -0.00010 -0.00001 2.84608 R2 2.06386 0.00002 -0.00005 -0.00002 -0.00006 2.06379 R3 2.06726 0.00000 0.00000 -0.00001 -0.00001 2.06725 R4 2.06117 0.00002 -0.00001 0.00003 0.00002 2.06120 R5 2.66369 -0.00016 0.00034 0.00024 0.00058 2.66427 R6 2.62644 0.00012 -0.00025 -0.00020 -0.00046 2.62599 R7 2.66219 0.00025 -0.00027 -0.00010 -0.00037 2.66182 R8 2.66314 -0.00006 0.00008 -0.00009 0.00000 2.66314 R9 2.63659 -0.00013 0.00024 0.00018 0.00042 2.63701 R10 2.85683 -0.00010 0.00015 -0.00008 0.00007 2.85690 R11 2.62966 0.00007 -0.00025 -0.00029 -0.00054 2.62913 R12 2.05174 -0.00001 0.00004 0.00001 0.00005 2.05178 R13 2.63512 -0.00014 0.00027 0.00020 0.00047 2.63559 R14 2.84978 -0.00019 0.00029 -0.00017 0.00012 2.84990 R15 2.05141 -0.00001 0.00003 0.00000 0.00003 2.05144 R16 2.06362 -0.00012 0.00014 -0.00025 -0.00011 2.06351 R17 2.06320 -0.00008 0.00013 -0.00011 0.00002 2.06322 R18 2.06936 -0.00011 0.00018 -0.00017 0.00000 2.06936 R19 2.06583 0.00001 -0.00002 0.00004 0.00001 2.06584 R20 2.06243 -0.00002 0.00001 -0.00003 -0.00002 2.06241 R21 2.06152 0.00002 -0.00003 0.00000 -0.00003 2.06149 R22 2.40620 -0.00002 0.00006 0.00003 0.00009 2.40629 R23 2.76396 -0.00002 -0.00001 -0.00005 -0.00006 2.76390 R24 2.06789 0.00000 -0.00003 -0.00002 -0.00005 2.06785 R25 2.40625 0.00006 -0.00001 0.00006 0.00005 2.40630 R26 2.06779 -0.00001 0.00000 -0.00002 -0.00002 2.06777 R27 2.66216 0.00009 -0.00011 0.00001 -0.00011 2.66206 R28 2.66541 0.00022 -0.00026 0.00007 -0.00019 2.66522 R29 2.66140 -0.00018 0.00030 0.00006 0.00036 2.66177 R30 2.62451 -0.00008 0.00014 0.00007 0.00021 2.62473 R31 2.84627 -0.00011 0.00015 -0.00009 0.00006 2.84634 R32 2.63708 0.00003 -0.00008 -0.00011 -0.00019 2.63689 R33 2.05167 0.00002 -0.00002 0.00001 -0.00001 2.05166 R34 2.62760 -0.00006 0.00010 0.00008 0.00018 2.62778 R35 2.84917 -0.00001 0.00001 -0.00001 0.00000 2.84917 R36 2.63833 0.00012 -0.00019 -0.00006 -0.00025 2.63809 R37 2.05144 -0.00002 0.00004 0.00000 0.00003 2.05147 R38 2.85586 0.00012 -0.00018 0.00009 -0.00009 2.85577 R39 2.06223 0.00000 0.00001 0.00000 0.00001 2.06224 R40 2.06177 -0.00002 0.00003 -0.00001 0.00001 2.06178 R41 2.06625 -0.00005 0.00006 -0.00004 0.00002 2.06626 R42 2.06513 -0.00002 0.00002 -0.00002 -0.00001 2.06512 R43 2.06836 -0.00001 0.00000 -0.00003 -0.00003 2.06834 R44 2.06192 0.00000 0.00002 0.00003 0.00005 2.06197 R45 2.06392 0.00000 0.00000 0.00000 0.00001 2.06393 R46 2.06710 0.00001 -0.00003 -0.00002 -0.00004 2.06706 R47 2.06116 0.00002 -0.00003 0.00002 -0.00001 2.06115 A1 1.93541 0.00003 -0.00010 0.00007 -0.00003 1.93538 A2 1.94753 0.00002 -0.00009 0.00000 -0.00009 1.94744 A3 1.93289 0.00002 -0.00004 0.00000 -0.00003 1.93285 A4 1.86007 -0.00002 0.00005 0.00008 0.00013 1.86020 A5 1.90181 -0.00003 0.00010 -0.00006 0.00005 1.90185 A6 1.88368 -0.00003 0.00009 -0.00010 -0.00001 1.88367 A7 2.09986 -0.00001 -0.00006 -0.00010 -0.00016 2.09970 A8 2.10674 -0.00001 0.00007 0.00011 0.00018 2.10692 A9 2.07644 0.00002 -0.00002 -0.00001 -0.00002 2.07641 A10 2.09944 0.00000 -0.00005 0.00002 -0.00003 2.09942 A11 2.03711 -0.00006 -0.00016 -0.00023 -0.00038 2.03672 A12 2.14343 0.00007 0.00021 0.00018 0.00040 2.14382 A13 2.06427 -0.00004 0.00004 -0.00007 -0.00002 2.06424 A14 2.14322 0.00000 0.00026 0.00017 0.00043 2.14365 A15 2.07452 0.00004 -0.00030 -0.00011 -0.00041 2.07411 A16 2.13929 0.00001 0.00002 0.00003 0.00005 2.13934 A17 2.06482 0.00002 -0.00014 -0.00009 -0.00023 2.06459 A18 2.07903 -0.00003 0.00011 0.00006 0.00018 2.07921 A19 2.05611 0.00004 -0.00005 0.00007 0.00002 2.05612 A20 2.11346 0.00001 0.00016 0.00034 0.00050 2.11395 A21 2.11361 -0.00005 -0.00010 -0.00041 -0.00051 2.11310 A22 2.12953 -0.00002 0.00005 -0.00005 0.00000 2.12953 A23 2.07110 -0.00003 0.00013 0.00006 0.00019 2.07129 A24 2.08243 0.00005 -0.00018 -0.00001 -0.00019 2.08224 A25 1.94507 0.00002 -0.00005 0.00010 0.00005 1.94511 A26 1.94432 -0.00001 0.00004 0.00001 0.00004 1.94436 A27 1.93894 -0.00005 0.00016 -0.00016 0.00000 1.93894 A28 1.88598 0.00001 -0.00005 0.00010 0.00005 1.88603 A29 1.87294 0.00001 0.00005 0.00010 0.00015 1.87309 A30 1.87329 0.00002 -0.00014 -0.00016 -0.00030 1.87299 A31 1.96125 0.00001 -0.00004 -0.00013 -0.00017 1.96108 A32 1.95285 0.00002 0.00000 0.00013 0.00014 1.95298 A33 1.91972 0.00001 -0.00005 0.00000 -0.00005 1.91967 A34 1.87099 -0.00001 0.00004 -0.00004 0.00000 1.87099 A35 1.87058 -0.00002 0.00005 0.00000 0.00005 1.87063 A36 1.88478 -0.00001 0.00000 0.00004 0.00004 1.88482 A37 2.11665 0.00006 0.00008 0.00004 0.00013 2.11678 A38 2.09424 -0.00001 -0.00001 -0.00002 -0.00003 2.09421 A39 2.16307 0.00001 0.00004 0.00001 0.00005 2.16312 A40 2.02567 0.00000 -0.00004 0.00001 -0.00003 2.02563 A41 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A42 2.02580 -0.00001 0.00001 -0.00002 -0.00001 2.02579 A43 2.16309 0.00001 -0.00001 0.00001 0.00001 2.16310 A44 2.11737 0.00007 0.00002 0.00021 0.00022 2.11759 A45 2.03579 -0.00001 -0.00012 -0.00002 -0.00013 2.03566 A46 2.14499 0.00002 0.00012 0.00009 0.00021 2.14520 A47 2.09925 -0.00001 -0.00002 -0.00006 -0.00007 2.09917 A48 2.07705 -0.00001 0.00004 0.00003 0.00007 2.07712 A49 2.09917 0.00001 0.00000 0.00005 0.00005 2.09922 A50 2.10681 0.00001 -0.00003 -0.00008 -0.00012 2.10670 A51 2.12903 0.00001 -0.00002 -0.00001 -0.00002 2.12901 A52 2.07080 0.00000 -0.00007 -0.00009 -0.00016 2.07064 A53 2.08325 -0.00001 0.00009 0.00009 0.00018 2.08343 A54 2.05625 0.00000 -0.00001 -0.00002 -0.00002 2.05623 A55 2.10964 -0.00008 0.00019 -0.00001 0.00018 2.10983 A56 2.11729 0.00008 -0.00018 0.00002 -0.00016 2.11713 A57 2.13985 0.00000 0.00003 0.00005 0.00008 2.13993 A58 2.07823 0.00000 -0.00007 -0.00010 -0.00017 2.07806 A59 2.06506 -0.00001 0.00005 0.00005 0.00010 2.06516 A60 2.06371 0.00001 -0.00002 -0.00001 -0.00003 2.06368 A61 2.14484 0.00002 0.00006 0.00004 0.00011 2.14495 A62 2.07350 -0.00003 -0.00004 -0.00004 -0.00008 2.07342 A63 1.95388 0.00000 0.00005 0.00006 0.00011 1.95399 A64 1.91999 -0.00003 0.00006 -0.00005 0.00001 1.92000 A65 1.96111 -0.00002 0.00004 -0.00006 -0.00002 1.96109 A66 1.88460 0.00001 -0.00003 -0.00007 -0.00010 1.88450 A67 1.87079 0.00002 -0.00003 0.00003 0.00000 1.87078 A68 1.86972 0.00003 -0.00010 0.00010 -0.00001 1.86971 A69 1.94451 -0.00001 0.00004 0.00003 0.00007 1.94457 A70 1.93985 -0.00001 0.00004 0.00003 0.00007 1.93992 A71 1.94377 0.00002 -0.00006 -0.00003 -0.00009 1.94367 A72 1.86994 0.00002 -0.00007 0.00011 0.00004 1.86998 A73 1.88483 -0.00001 0.00003 -0.00006 -0.00003 1.88480 A74 1.87767 -0.00001 0.00002 -0.00008 -0.00005 1.87762 A75 1.93561 0.00001 -0.00004 -0.00005 -0.00008 1.93552 A76 1.94771 0.00001 -0.00001 0.00003 0.00002 1.94772 A77 1.93269 0.00002 -0.00007 0.00002 -0.00005 1.93264 A78 1.86006 -0.00001 0.00004 -0.00002 0.00003 1.86008 A79 1.90150 -0.00001 0.00003 -0.00001 0.00002 1.90152 A80 1.88383 -0.00002 0.00006 0.00002 0.00008 1.88391 D1 -0.85961 -0.00001 0.00016 0.00001 0.00017 -0.85945 D2 2.30035 -0.00001 0.00032 -0.00004 0.00028 2.30063 D3 1.21112 0.00001 0.00009 0.00016 0.00025 1.21137 D4 -1.91210 0.00001 0.00026 0.00011 0.00036 -1.91174 D5 -2.97324 0.00000 0.00012 0.00003 0.00015 -2.97309 D6 0.18672 0.00000 0.00029 -0.00002 0.00027 0.18699 D7 3.10640 -0.00001 0.00019 -0.00021 -0.00002 3.10637 D8 0.04839 0.00000 0.00005 0.00012 0.00017 0.04856 D9 -0.05325 -0.00001 0.00003 -0.00016 -0.00013 -0.05339 D10 -3.11126 0.00000 -0.00011 0.00017 0.00006 -3.11120 D11 -3.12612 0.00000 -0.00009 0.00007 -0.00002 -3.12614 D12 -0.00102 0.00000 -0.00010 -0.00016 -0.00026 -0.00128 D13 0.03361 0.00000 0.00007 0.00002 0.00010 0.03370 D14 -3.12448 0.00000 0.00006 -0.00021 -0.00015 -3.12463 D15 0.03070 0.00001 -0.00007 0.00010 0.00003 0.03073 D16 -3.05820 0.00002 -0.00014 0.00025 0.00011 -3.05809 D17 3.08345 -0.00001 0.00006 -0.00027 -0.00021 3.08324 D18 -0.00545 0.00000 -0.00001 -0.00012 -0.00014 -0.00559 D19 -2.24512 0.00002 0.00009 -0.00113 -0.00104 -2.24616 D20 0.98235 0.00003 -0.00004 -0.00078 -0.00082 0.98153 D21 0.01273 0.00000 0.00001 0.00011 0.00011 0.01284 D22 -3.11870 0.00001 -0.00014 0.00022 0.00008 -3.11862 D23 3.10375 -0.00001 0.00010 -0.00003 0.00006 3.10381 D24 -0.02768 0.00000 -0.00005 0.00009 0.00004 -0.02764 D25 -1.48703 -0.00002 -0.00072 -0.00214 -0.00285 -1.48988 D26 0.61895 -0.00002 -0.00069 -0.00219 -0.00288 0.61607 D27 2.71376 0.00000 -0.00072 -0.00205 -0.00277 2.71099 D28 1.70755 -0.00001 -0.00080 -0.00199 -0.00279 1.70476 D29 -2.46966 0.00000 -0.00077 -0.00204 -0.00281 -2.47247 D30 -0.37484 0.00001 -0.00081 -0.00190 -0.00271 -0.37755 D31 -0.03217 -0.00001 0.00009 -0.00024 -0.00015 -0.03231 D32 3.10446 0.00000 -0.00021 -0.00008 -0.00030 3.10417 D33 3.09918 -0.00002 0.00024 -0.00036 -0.00012 3.09906 D34 -0.04737 -0.00001 -0.00007 -0.00020 -0.00027 -0.04765 D35 0.00836 0.00001 -0.00014 0.00018 0.00004 0.00840 D36 -3.11663 0.00001 -0.00013 0.00041 0.00028 -3.11635 D37 -3.12827 0.00000 0.00017 0.00001 0.00019 -3.12808 D38 0.02992 0.00000 0.00018 0.00025 0.00043 0.03035 D39 0.55863 -0.00004 -0.00371 -0.01149 -0.01520 0.54343 D40 2.66653 -0.00002 -0.00379 -0.01128 -0.01507 2.65145 D41 -1.52904 -0.00003 -0.00384 -0.01158 -0.01542 -1.54447 D42 -2.58809 -0.00003 -0.00403 -0.01133 -0.01535 -2.60345 D43 -0.48019 -0.00001 -0.00411 -0.01112 -0.01522 -0.49542 D44 1.60742 -0.00002 -0.00416 -0.01142 -0.01557 1.59185 D45 -3.11822 0.00002 -0.00012 0.00000 -0.00013 -3.11835 D46 0.04615 0.00000 0.00082 -0.00015 0.00067 0.04682 D47 3.13162 0.00001 0.00056 0.00024 0.00080 3.13242 D48 -0.03020 -0.00002 0.00057 0.00020 0.00077 -0.02942 D49 -0.03101 0.00003 -0.00031 0.00037 0.00006 -0.03095 D50 3.09035 0.00000 -0.00030 0.00033 0.00004 3.09039 D51 -3.11714 0.00000 0.00004 0.00034 0.00038 -3.11676 D52 0.04635 0.00003 0.00003 0.00038 0.00041 0.04676 D53 -2.25527 0.00002 -0.00006 0.00022 0.00015 -2.25511 D54 0.97152 0.00002 0.00018 -0.00004 0.00014 0.97166 D55 -3.11126 -0.00001 0.00017 -0.00037 -0.00019 -3.11146 D56 0.04880 0.00000 0.00009 -0.00021 -0.00013 0.04868 D57 -0.05250 0.00000 -0.00006 -0.00011 -0.00017 -0.05267 D58 3.10757 0.00000 -0.00014 0.00004 -0.00010 3.10747 D59 3.08332 0.00000 -0.00015 0.00024 0.00009 3.08341 D60 -0.00632 0.00001 -0.00015 0.00038 0.00023 -0.00608 D61 0.02992 0.00000 0.00010 -0.00003 0.00008 0.02999 D62 -3.05972 0.00001 0.00011 0.00011 0.00022 -3.05950 D63 0.03416 0.00000 -0.00002 0.00017 0.00015 0.03431 D64 -3.12376 0.00000 -0.00007 0.00007 0.00000 -3.12376 D65 -3.12599 0.00000 0.00007 0.00001 0.00008 -3.12591 D66 -0.00073 0.00000 0.00002 -0.00009 -0.00007 -0.00080 D67 -0.86854 0.00000 -0.00022 -0.00040 -0.00062 -0.86916 D68 1.20241 0.00000 -0.00020 -0.00043 -0.00062 1.20178 D69 -2.98178 0.00000 -0.00018 -0.00037 -0.00055 -2.98233 D70 2.29185 0.00001 -0.00030 -0.00024 -0.00055 2.29130 D71 -1.92039 0.00000 -0.00028 -0.00027 -0.00056 -1.92095 D72 0.17860 0.00000 -0.00026 -0.00022 -0.00048 0.17812 D73 0.00658 0.00000 0.00005 -0.00008 -0.00003 0.00654 D74 -3.13814 0.00000 0.00004 -0.00012 -0.00007 -3.13821 D75 -3.11858 0.00000 0.00010 0.00002 0.00012 -3.11846 D76 0.01990 0.00000 0.00009 -0.00002 0.00008 0.01997 D77 -0.03039 0.00000 0.00000 -0.00006 -0.00006 -0.03045 D78 3.10125 0.00000 -0.00007 -0.00002 -0.00009 3.10116 D79 3.11434 0.00000 0.00001 -0.00003 -0.00002 3.11432 D80 -0.03721 0.00000 -0.00007 0.00002 -0.00005 -0.03726 D81 -0.80329 -0.00001 -0.00013 -0.00022 -0.00035 -0.80364 D82 1.28083 0.00001 -0.00017 -0.00004 -0.00021 1.28062 D83 -2.90895 0.00000 -0.00015 -0.00014 -0.00029 -2.90924 D84 2.33507 -0.00001 -0.00013 -0.00026 -0.00039 2.33468 D85 -1.86399 0.00001 -0.00017 -0.00008 -0.00025 -1.86424 D86 0.22941 0.00000 -0.00016 -0.00018 -0.00033 0.22907 D87 0.01220 0.00000 -0.00008 0.00011 0.00004 0.01223 D88 3.10401 0.00000 -0.00008 -0.00002 -0.00009 3.10391 D89 -3.11951 0.00000 0.00000 0.00007 0.00007 -3.11945 D90 -0.02770 -0.00001 0.00000 -0.00006 -0.00006 -0.02777 D91 0.60492 0.00000 -0.00059 -0.00079 -0.00137 0.60355 D92 2.70036 -0.00001 -0.00055 -0.00087 -0.00142 2.69895 D93 -1.50143 0.00000 -0.00061 -0.00082 -0.00143 -1.50286 D94 -2.48444 0.00001 -0.00058 -0.00065 -0.00123 -2.48567 D95 -0.38900 0.00000 -0.00054 -0.00073 -0.00127 -0.39027 D96 1.69239 0.00000 -0.00061 -0.00068 -0.00129 1.69111 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.026813 0.001800 NO RMS Displacement 0.003537 0.001200 NO Predicted change in Energy=-1.192713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001841 0.010451 -0.002023 2 6 0 -0.002080 0.006742 1.504054 3 6 0 1.215032 0.003088 2.215649 4 6 0 1.214850 0.042449 3.623673 5 6 0 -0.014132 0.046911 4.284620 6 6 0 -1.228788 -0.000918 3.607889 7 6 0 -1.196662 -0.015225 2.213640 8 1 0 -2.130805 -0.028458 1.660761 9 6 0 -2.537153 -0.042744 4.356762 10 1 0 -2.470757 0.491730 5.306662 11 1 0 -3.344786 0.403414 3.773046 12 1 0 -2.829249 -1.073702 4.582498 13 1 0 -0.015020 0.099194 5.369117 14 6 0 2.482583 0.146782 4.440693 15 1 0 2.940169 -0.828808 4.624857 16 1 0 3.233525 0.767881 3.949340 17 1 0 2.263830 0.588906 5.413689 18 7 0 2.396412 0.064242 1.449718 19 6 0 3.340782 -0.772163 1.622968 20 6 0 4.566629 -0.664808 0.832425 21 7 0 5.514945 -1.495231 1.012816 22 6 0 6.719346 -1.400364 0.288346 23 6 0 7.167345 -2.575419 -0.350161 24 6 0 8.367958 -2.547000 -1.047934 25 6 0 9.164059 -1.402313 -1.102696 26 6 0 8.722922 -0.272091 -0.423244 27 6 0 7.511838 -0.236049 0.270178 28 6 0 7.139538 1.021999 1.020149 29 1 0 6.635839 0.801161 1.962715 30 1 0 8.036108 1.601551 1.245251 31 1 0 6.474327 1.669368 0.442245 32 1 0 9.344636 0.617836 -0.420626 33 6 0 10.461132 -1.397759 -1.871321 34 1 0 11.055109 -2.289663 -1.656971 35 1 0 10.280472 -1.382209 -2.950713 36 1 0 11.065653 -0.523210 -1.625724 37 1 0 8.698806 -3.450298 -1.551246 38 6 0 6.340360 -3.833022 -0.293403 39 1 0 6.042557 -4.057450 0.733150 40 1 0 5.417113 -3.734197 -0.871621 41 1 0 6.898346 -4.680447 -0.693626 42 1 0 4.592071 0.140006 0.091520 43 1 0 3.295519 -1.607127 2.328792 44 1 0 0.665556 0.783246 -0.389418 45 1 0 0.354547 -0.941368 -0.406670 46 1 0 -1.007091 0.184034 -0.388094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506082 0.000000 3 C 2.529606 1.409873 0.000000 4 C 3.824531 2.444377 1.408574 0.000000 5 C 4.286816 2.780882 2.406950 1.395446 0.000000 6 C 3.812741 2.435363 2.812580 2.444074 1.391274 7 C 2.517423 1.389612 2.411764 2.794084 2.385622 8 H 2.701639 2.134776 3.391685 3.879621 3.372035 9 C 5.042782 3.816673 4.320343 3.823900 2.525644 10 H 5.874463 4.559540 4.835098 4.076518 2.697672 11 H 5.057752 4.059477 4.835048 4.576340 3.388518 12 H 5.494312 4.317066 4.808084 4.303473 3.044567 13 H 5.371889 3.866190 3.386240 2.135971 1.085756 14 C 5.092021 3.849287 2.564792 1.511805 2.503581 15 H 5.546874 4.369713 3.077732 2.176737 3.100087 16 H 5.162807 4.126487 2.768557 2.169645 3.343575 17 H 5.898968 4.556151 3.416229 2.145492 2.599552 18 N 2.803937 2.399796 1.409272 2.474397 3.721249 19 C 3.798186 3.434467 2.339038 3.030841 4.360129 20 C 4.692888 4.666387 3.686813 4.418789 5.779928 21 N 5.807917 5.738885 4.709672 5.260404 6.607087 22 C 6.873795 6.973913 5.998470 6.595876 7.962696 23 C 7.629230 7.842597 6.975823 7.620812 8.940437 24 C 8.814081 9.115469 8.265487 8.927268 10.267616 25 C 9.339225 9.633208 8.727749 9.360333 10.740700 26 C 8.739494 8.939681 7.962907 8.535082 9.929848 27 C 7.522648 7.618422 6.594831 7.139716 8.534403 28 C 7.284735 7.229635 6.129206 6.545211 7.923546 29 H 6.967367 6.701002 5.485074 5.720275 7.083943 30 H 8.288300 8.198955 7.072752 7.390348 8.744200 31 H 6.700010 6.770200 5.794966 6.358494 7.713386 32 H 9.375542 9.562370 8.568449 9.098398 10.490559 33 C 10.721526 11.083527 10.205687 10.851861 12.235761 34 H 11.414268 11.727190 10.820397 11.408534 12.778505 35 H 10.787041 11.291812 10.525804 11.288831 12.663780 36 H 11.198689 11.513951 10.586211 11.176514 12.570555 37 H 9.490950 9.848422 9.062132 9.746213 11.054551 38 C 7.421638 7.628970 6.876050 7.525530 8.740237 39 H 7.322775 7.324587 6.480028 6.962114 8.132785 40 H 6.644069 7.000437 6.415296 7.220093 8.389400 41 H 8.372301 8.626437 7.918298 8.558443 9.742341 42 H 4.596691 4.808247 3.991874 4.887867 6.229596 43 H 4.349924 3.762835 2.633253 2.954149 4.185080 44 H 1.092111 2.152657 2.774337 4.117694 4.780251 45 H 1.093943 2.162629 2.917018 4.236943 4.808412 46 H 1.090738 2.149815 3.427834 4.588174 4.779019 6 7 8 9 10 6 C 0.000000 7 C 1.394692 0.000000 8 H 2.146089 1.085576 0.000000 9 C 1.508105 2.527973 2.726490 0.000000 10 H 2.161254 3.383357 3.698480 1.091961 0.000000 11 H 2.160603 2.687274 2.474270 1.091811 1.767400 12 H 2.159214 3.065486 3.180708 1.095057 1.761677 13 H 2.141304 3.371409 4.271387 2.721427 2.487696 14 C 3.806528 4.303818 5.389071 5.024014 5.040284 15 H 4.370336 4.856877 5.928002 5.539931 5.611310 16 H 4.540912 4.822081 5.886238 5.841561 5.870044 17 H 3.975826 4.751872 5.811922 4.956362 4.736793 18 N 4.219481 3.674244 4.533081 5.727339 6.224796 19 C 5.041399 4.637914 5.522028 6.523481 6.995785 20 C 6.459939 5.961982 6.778400 7.954347 8.419096 21 N 7.378707 6.976966 7.812090 8.839003 9.282055 22 C 8.726434 8.263688 9.060399 10.201858 10.640559 23 C 9.632718 9.115057 9.848168 11.079118 11.588790 24 C 10.966164 10.417759 11.131223 12.425920 12.926427 25 C 11.496295 10.966615 11.708892 12.983547 13.417757 26 C 10.740583 10.267292 11.054675 12.234801 12.598162 27 C 9.359174 8.925456 9.744608 10.849874 11.204821 28 C 8.818824 8.484839 9.351637 10.291017 10.536278 29 H 8.074793 7.878928 8.810987 9.517742 9.706071 30 H 9.694755 9.423151 10.305130 11.143566 11.319053 31 H 8.494065 8.051072 8.855264 9.973041 10.250068 32 H 11.331773 10.883891 11.680566 12.823288 13.130926 33 C 12.985651 12.429902 13.149429 14.476896 14.910645 34 H 13.559175 13.048394 13.783640 15.032073 15.465360 35 H 13.318645 12.659534 13.309326 14.815023 15.306526 36 H 13.372239 12.859360 13.608537 14.867997 15.242128 37 H 11.707776 11.130785 11.802816 13.143926 13.686841 38 C 9.337939 8.812919 9.489684 10.714499 11.300442 39 H 8.808634 8.422453 9.159535 10.141985 10.681224 40 H 8.841459 8.190947 8.781602 10.209465 10.874196 41 H 10.317526 9.784970 10.426395 11.663763 12.269269 42 H 6.801993 6.167408 6.905648 8.309725 8.786635 43 H 4.968436 4.767295 5.690647 6.370245 6.820766 44 H 4.492429 3.298685 3.561143 5.784966 6.508976 45 H 4.416795 3.182769 3.359264 5.644444 6.532861 46 H 4.006399 2.616231 2.346422 4.990609 5.887889 11 12 13 14 15 11 H 0.000000 12 H 1.761494 0.000000 13 H 3.705041 3.148705 0.000000 14 C 5.871102 5.452087 2.665005 0.000000 15 H 6.461007 5.774769 3.185632 1.093196 0.000000 16 H 6.590758 6.367853 3.607763 1.091379 1.758351 17 H 5.846596 5.421679 2.331301 1.090893 1.757727 18 N 6.202761 6.198126 4.601946 2.993355 3.342861 19 C 7.120508 6.849747 5.104341 3.085537 3.029032 20 C 8.507575 8.302365 6.492825 4.245177 4.129747 21 N 9.471988 9.085477 7.218037 4.862280 4.485581 22 C 10.802013 10.474832 8.568231 6.130726 5.780500 23 C 11.678149 11.248030 9.562952 7.232541 6.757993 24 C 13.005197 12.619423 10.883712 8.486408 8.037017 25 C 13.546391 13.276629 11.331124 8.818786 8.477652 26 C 12.794324 12.615574 10.490039 7.923079 7.696330 27 C 11.425641 11.235473 9.097535 6.544705 6.341510 28 C 10.857354 10.791618 8.423348 5.844088 5.835590 29 H 10.151274 9.998313 7.505348 4.880381 4.837538 30 H 11.719643 11.676908 9.169733 6.570300 6.580044 31 H 10.445662 10.546215 8.297658 5.851485 6.018754 32 H 13.366162 13.270118 11.017861 8.422713 8.280512 33 C 15.023530 14.778059 12.822424 10.290013 9.954342 34 H 15.623531 15.270394 13.327426 10.798425 10.365699 35 H 15.298531 15.123136 13.319583 10.852547 10.562934 36 H 15.416423 15.228702 13.118555 10.531828 10.256054 37 H 13.720324 13.272795 11.679943 9.353275 8.841853 38 C 11.326317 10.745697 9.376423 7.289235 6.691478 39 H 10.828780 10.120730 8.687008 6.640395 5.932480 40 H 10.745401 10.238562 9.118649 7.203759 6.692370 41 H 12.276749 11.639253 10.363226 8.316390 7.667369 42 H 8.753098 8.758879 7.005710 4.833766 4.921232 43 H 7.086734 6.548017 4.807783 2.863073 2.450300 44 H 5.792514 6.354673 5.838821 5.199678 5.737207 45 H 5.741388 5.919956 5.880397 5.404585 5.658126 46 H 4.777869 5.441410 5.842677 5.957885 6.460371 16 17 18 19 20 16 H 0.000000 17 H 1.765406 0.000000 18 N 2.728366 4.000740 0.000000 19 C 2.791996 4.169160 1.273352 0.000000 20 C 3.680343 5.278510 2.371161 1.462595 0.000000 21 N 4.353128 5.855003 3.513985 2.371096 1.273360 22 C 5.500464 7.076578 4.709736 3.686535 2.339071 23 C 6.718504 8.202401 5.741879 4.667714 3.436956 24 C 7.894529 9.425861 6.979700 5.962907 4.639881 25 C 8.087277 9.697494 7.380153 6.460410 5.042319 26 C 7.094682 8.748198 6.606500 5.779662 4.359554 27 C 5.731323 7.394447 5.258239 4.417597 3.028896 28 C 4.888934 6.577484 4.857888 4.244167 3.082276 29 H 3.939990 5.573933 4.333469 3.667174 2.776373 30 H 5.574218 7.191698 5.849043 5.274777 4.164624 31 H 4.859546 6.603858 4.496757 4.144186 3.039725 32 H 7.514306 9.174850 7.216819 6.492660 5.103397 33 C 9.529344 11.145132 8.843441 7.956180 6.526302 34 H 10.097350 11.643323 9.495548 8.518899 7.137060 35 H 10.094211 11.752237 9.144093 8.333668 6.890196 36 H 9.700025 11.325291 9.217331 8.383890 6.949810 37 H 8.827161 10.307008 7.815239 6.779120 5.524105 38 C 6.987245 8.291106 5.812217 4.694551 3.801472 39 H 6.443474 7.600976 5.549431 4.345627 3.701113 40 H 6.948268 8.254547 5.379721 4.394061 3.612236 41 H 8.041910 9.302909 6.882835 5.770404 4.887852 42 H 4.137952 5.826465 2.582898 2.177868 1.094217 43 H 2.875879 3.924734 2.091564 1.094258 2.177797 44 H 5.041778 6.022317 2.625881 3.691319 4.336834 45 H 5.494077 6.313770 2.937114 3.614646 4.399258 46 H 6.094016 6.672596 3.869849 4.884945 5.768583 21 22 23 24 25 21 N 0.000000 22 C 1.408701 0.000000 23 C 2.398945 1.410372 0.000000 24 C 3.673226 2.412124 1.388945 0.000000 25 C 4.219012 2.812762 2.435027 1.395380 0.000000 26 C 3.721486 2.407006 2.780374 2.385675 1.390560 27 C 2.474799 1.408546 2.444615 2.794790 2.444338 28 C 2.995965 2.565139 3.849667 4.303921 3.805581 29 H 2.726193 2.767163 4.127127 4.824357 4.543560 30 H 4.000044 3.414823 4.554905 4.751767 3.975968 31 H 3.355689 3.083337 4.373373 4.856359 4.365401 32 H 4.602862 3.386432 3.865545 3.370994 2.139820 33 C 5.726475 4.320316 3.814426 2.525885 1.507714 34 H 6.200992 4.834662 4.111462 2.767296 2.161176 35 H 6.199402 4.813882 4.228260 2.938540 2.159155 36 H 6.222305 4.829436 4.586440 3.421568 2.159268 37 H 4.531410 3.391842 2.133868 1.085694 2.147533 38 C 2.802282 2.529800 1.506217 2.516808 3.812687 39 H 2.630884 2.777769 2.152934 3.295635 4.490419 40 H 2.928078 2.913436 2.162868 3.185594 4.419353 41 H 3.869282 3.428594 2.149761 2.614744 4.005865 42 H 2.091526 2.633776 3.768374 4.772387 4.970712 43 H 2.582666 3.991085 4.806809 6.165653 6.801237 44 H 5.538437 6.471158 7.318157 8.417314 8.803976 45 H 5.380651 6.419064 7.006249 8.197806 8.848979 46 H 6.878912 7.916167 8.627712 9.787005 10.318888 26 27 28 29 30 26 C 0.000000 27 C 1.396015 0.000000 28 C 2.503030 1.511208 0.000000 29 H 3.346728 2.169760 1.091290 0.000000 30 H 2.601177 2.145321 1.091049 1.765257 0.000000 31 H 3.094271 2.176384 1.093419 1.758322 1.757435 32 H 1.085590 2.136698 2.664889 3.612686 2.335612 33 C 2.526940 3.825431 5.024819 5.845335 4.958792 34 H 3.321411 4.526147 5.784961 6.495019 5.716538 35 H 3.169609 4.399223 5.604768 6.495555 5.616592 36 H 2.645261 4.038132 4.980230 5.852701 4.683508 37 H 3.372531 3.880447 5.389325 5.888858 5.812120 38 C 4.286454 3.824682 5.092674 5.162656 5.897253 39 H 4.780224 4.120222 5.204473 5.046772 6.021692 40 H 4.807867 4.234219 5.400643 5.485273 6.309555 41 H 4.778680 4.588895 5.959286 6.096972 6.672124 42 H 4.183149 2.949300 2.851290 2.848768 3.915175 43 H 6.229986 4.888260 4.837492 4.134198 5.826049 44 H 8.126256 6.953101 6.629957 6.416941 7.593866 45 H 8.395112 7.223739 7.206021 6.935778 8.258430 46 H 9.740762 8.554644 8.309807 8.020069 9.298205 31 32 33 34 35 31 H 0.000000 32 H 3.176309 0.000000 33 C 5.536647 2.722811 0.000000 34 H 6.408135 3.592745 1.092817 0.000000 35 H 5.942308 3.358171 1.094517 1.759916 0.000000 36 H 5.492191 2.390847 1.091146 1.766761 1.763515 37 H 5.927334 4.271429 2.724179 2.628766 2.955870 38 C 5.552964 5.371405 5.039949 5.144913 5.347174 39 H 5.750434 5.838940 5.777632 5.827815 6.219943 40 H 5.660605 5.879542 5.648049 5.872857 5.788500 41 H 6.464529 5.842145 4.985624 4.891069 5.235608 42 H 2.450478 4.803903 6.376781 7.122596 6.627988 43 H 4.939564 7.007251 8.308477 8.750051 8.758615 44 H 5.934535 8.680712 10.144266 10.908358 10.183126 45 H 6.707332 9.124309 10.222355 10.857402 10.256241 46 H 7.672502 10.360863 11.671425 12.378445 11.680292 36 37 38 39 40 36 H 0.000000 37 H 3.765017 0.000000 38 C 5.921007 2.700170 0.000000 39 H 6.579258 3.555666 1.092184 0.000000 40 H 6.541033 3.363331 1.093841 1.752416 0.000000 41 H 5.959687 2.343168 1.090714 1.776567 1.766670 42 H 6.730234 5.696862 4.357709 4.487118 4.076491 43 H 8.785673 6.902716 4.593645 4.012028 4.389560 44 H 10.554492 9.154554 7.315911 7.321518 6.573972 45 H 10.788361 8.788142 6.648643 6.585029 5.800487 46 H 12.156606 10.429081 8.374410 8.303307 7.540340 41 42 43 44 45 41 H 0.000000 42 H 5.401122 0.000000 43 H 5.617888 3.120721 0.000000 44 H 8.294104 4.007815 4.474288 0.000000 45 H 7.542172 4.401611 4.071278 1.752518 0.000000 46 H 9.287220 5.619838 5.394644 1.776739 1.766616 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.232965 -2.019925 1.827966 2 6 0 3.815336 -0.978846 0.908575 3 6 0 2.983145 -0.006657 0.316924 4 6 0 3.534075 0.992483 -0.509076 5 6 0 4.908236 0.966984 -0.750529 6 6 0 5.743855 -0.011123 -0.220726 7 6 0 5.173011 -0.972978 0.612423 8 1 0 5.806685 -1.733469 1.058052 9 6 0 7.217197 -0.035015 -0.541778 10 1 0 7.605596 0.971615 -0.709768 11 1 0 7.793723 -0.489827 0.266192 12 1 0 7.413450 -0.615806 -1.449146 13 1 0 5.336596 1.749498 -1.369437 14 6 0 2.713053 2.122846 -1.086793 15 1 0 2.219806 1.843158 -2.021437 16 1 0 1.934395 2.453966 -0.397475 17 1 0 3.355691 2.977009 -1.304670 18 7 0 1.621635 -0.033154 0.679742 19 6 0 0.702599 -0.043941 -0.201553 20 6 0 -0.701851 -0.042043 0.206734 21 7 0 -1.620804 -0.042716 -0.674727 22 6 0 -2.982084 -0.011054 -0.313684 23 6 0 -3.815237 -0.984754 -0.902676 24 6 0 -5.172846 -0.976162 -0.609432 25 6 0 -5.744048 -0.008997 0.218459 26 6 0 -4.908110 0.968751 0.746545 27 6 0 -3.532860 0.991871 0.507770 28 6 0 -2.712810 2.122779 1.084239 29 1 0 -1.923584 2.443400 0.402155 30 1 0 -3.353028 2.982805 1.286387 31 1 0 -2.232974 1.849651 2.028020 32 1 0 -5.337239 1.753079 1.362323 33 6 0 -7.220428 -0.025729 0.523786 34 1 0 -7.813318 -0.180097 -0.381144 35 1 0 -7.471383 -0.835611 1.215942 36 1 0 -7.542247 0.910862 0.981857 37 1 0 -5.805826 -1.738670 -1.052883 38 6 0 -3.232343 -2.030838 -1.816258 39 1 0 -2.598429 -1.572758 -2.578610 40 1 0 -2.601347 -2.737006 -1.268847 41 1 0 -4.023523 -2.598398 -2.307753 42 1 0 -0.889292 -0.059990 1.284628 43 1 0 0.889909 -0.076318 -1.279174 44 1 0 2.593578 -1.558357 2.583509 45 1 0 2.607555 -2.733234 1.283207 46 1 0 4.024253 -2.580328 2.327486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8162930 0.0927316 0.0902476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.6630688192 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.47D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000018 -0.000002 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338466719 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008350 -0.000017825 0.000186813 2 6 0.000380483 -0.000001918 -0.000036818 3 6 -0.000131873 0.000000351 -0.000450844 4 6 -0.000079255 0.000001672 0.000482441 5 6 0.000318939 0.000027336 0.000010178 6 6 -0.000282174 -0.000077982 -0.000185688 7 6 -0.000266161 -0.000015244 0.000318640 8 1 0.000041181 0.000001629 -0.000036763 9 6 0.000075465 0.000042561 0.000007628 10 1 0.000002640 -0.000083465 -0.000081906 11 1 0.000064040 0.000004433 0.000021401 12 1 0.000057226 0.000088022 -0.000061813 13 1 -0.000041272 0.000011935 -0.000037148 14 6 -0.000083239 0.000039901 -0.000186577 15 1 0.000012110 -0.000015145 0.000019236 16 1 -0.000000351 -0.000019114 0.000016538 17 1 0.000006231 0.000002087 0.000034297 18 7 -0.000018610 -0.000033859 0.000104538 19 6 -0.000077558 -0.000027387 -0.000120894 20 6 0.000009943 0.000065761 0.000058603 21 7 -0.000057930 0.000024534 0.000053210 22 6 0.000159942 0.000413553 0.000069641 23 6 0.000144550 -0.000329175 -0.000190968 24 6 -0.000161200 -0.000063750 0.000078352 25 6 0.000025707 0.000230225 0.000057061 26 6 0.000206114 -0.000090580 -0.000132484 27 6 -0.000294163 -0.000344600 0.000015078 28 6 -0.000081430 0.000203274 0.000075697 29 1 0.000010251 -0.000013302 -0.000004826 30 1 -0.000001117 -0.000035104 -0.000004498 31 1 0.000016857 -0.000053454 0.000014010 32 1 -0.000029385 -0.000015814 0.000009030 33 6 -0.000001743 -0.000081990 -0.000013511 34 1 -0.000007959 0.000016700 0.000019362 35 1 -0.000009408 0.000018524 0.000005085 36 1 0.000009577 -0.000017262 -0.000010821 37 1 0.000020086 -0.000002650 -0.000021206 38 6 0.000103800 0.000157640 0.000015858 39 1 -0.000013108 -0.000009212 -0.000005697 40 1 -0.000018731 -0.000013850 -0.000008535 41 1 -0.000005888 -0.000033729 -0.000007097 42 1 -0.000006313 -0.000006641 -0.000009969 43 1 0.000006641 0.000018479 0.000041231 44 1 0.000002873 0.000024535 -0.000046062 45 1 -0.000008601 0.000011102 -0.000027489 46 1 -0.000005534 -0.000001205 -0.000032316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482441 RMS 0.000121168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311765 RMS 0.000058856 Search for a local minimum. Step number 7 out of a maximum of 100 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 1 2 3 4 5 6 7 DE= -1.56D-06 DEPred=-1.19D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 6.1208D-01 1.1524D-01 Trust test= 1.31D+00 RLast= 3.84D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00572 0.00640 0.00663 0.00726 Eigenvalues --- 0.00733 0.01264 0.01451 0.01480 0.01532 Eigenvalues --- 0.01542 0.01565 0.01569 0.01606 0.01810 Eigenvalues --- 0.01924 0.01956 0.02005 0.02026 0.02128 Eigenvalues --- 0.02134 0.02158 0.02176 0.02189 0.02193 Eigenvalues --- 0.02202 0.02216 0.02389 0.02832 0.03728 Eigenvalues --- 0.04751 0.06870 0.06926 0.07003 0.07074 Eigenvalues --- 0.07096 0.07126 0.07156 0.07174 0.07178 Eigenvalues --- 0.07202 0.07216 0.07224 0.15530 0.15986 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16020 0.16052 Eigenvalues --- 0.16110 0.16712 0.22003 0.22005 0.22946 Eigenvalues --- 0.23455 0.23487 0.23537 0.24409 0.24849 Eigenvalues --- 0.24928 0.24951 0.24976 0.24991 0.24996 Eigenvalues --- 0.24996 0.25230 0.25528 0.27641 0.30528 Eigenvalues --- 0.30957 0.31072 0.31178 0.31516 0.31577 Eigenvalues --- 0.31672 0.32075 0.32552 0.33939 0.34074 Eigenvalues --- 0.34310 0.34325 0.34338 0.34349 0.34367 Eigenvalues --- 0.34375 0.34443 0.34482 0.34493 0.34536 Eigenvalues --- 0.34559 0.34608 0.34655 0.34739 0.34789 Eigenvalues --- 0.34915 0.35088 0.35221 0.35315 0.35750 Eigenvalues --- 0.36695 0.41118 0.41569 0.42503 0.42991 Eigenvalues --- 0.44295 0.44520 0.45167 0.45809 0.46042 Eigenvalues --- 0.46576 0.46780 0.46961 0.47377 0.73667 Eigenvalues --- 0.75474 0.94136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.31934141D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.73526 -1.34230 -1.13192 0.63896 0.10000 Iteration 1 RMS(Cart)= 0.01070653 RMS(Int)= 0.00021838 Iteration 2 RMS(Cart)= 0.00022611 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84608 -0.00008 -0.00007 -0.00009 -0.00016 2.84593 R2 2.06379 0.00003 -0.00011 0.00000 -0.00011 2.06368 R3 2.06725 0.00000 -0.00002 0.00001 -0.00001 2.06724 R4 2.06120 0.00002 0.00006 0.00004 0.00009 2.06129 R5 2.66427 -0.00025 0.00101 0.00009 0.00111 2.66538 R6 2.62599 0.00018 -0.00079 -0.00001 -0.00080 2.62518 R7 2.66182 0.00026 -0.00063 0.00012 -0.00051 2.66131 R8 2.66314 -0.00010 -0.00006 -0.00010 -0.00016 2.66298 R9 2.63701 -0.00018 0.00071 0.00005 0.00076 2.63777 R10 2.85690 -0.00011 0.00005 -0.00011 -0.00007 2.85683 R11 2.62913 0.00017 -0.00098 -0.00004 -0.00102 2.62811 R12 2.05178 -0.00004 0.00009 -0.00003 0.00007 2.05185 R13 2.63559 -0.00021 0.00082 0.00006 0.00088 2.63647 R14 2.84990 -0.00023 0.00014 -0.00004 0.00010 2.85001 R15 2.05144 -0.00002 0.00005 0.00000 0.00005 2.05149 R16 2.06351 -0.00011 -0.00026 -0.00008 -0.00034 2.06317 R17 2.06322 -0.00006 0.00000 0.00009 0.00009 2.06332 R18 2.06936 -0.00011 -0.00005 0.00005 0.00000 2.06936 R19 2.06584 0.00002 0.00005 0.00006 0.00011 2.06595 R20 2.06241 -0.00002 -0.00004 -0.00005 -0.00009 2.06231 R21 2.06149 0.00003 -0.00005 0.00004 -0.00001 2.06148 R22 2.40629 -0.00006 0.00015 0.00004 0.00019 2.40647 R23 2.76390 -0.00001 -0.00010 -0.00004 -0.00014 2.76377 R24 2.06785 0.00001 -0.00007 -0.00001 -0.00008 2.06777 R25 2.40630 0.00002 0.00010 -0.00003 0.00006 2.40636 R26 2.06777 0.00000 -0.00002 0.00003 0.00001 2.06778 R27 2.66206 0.00008 -0.00018 -0.00008 -0.00027 2.66179 R28 2.66522 0.00027 -0.00024 0.00011 -0.00014 2.66508 R29 2.66177 -0.00031 0.00052 -0.00024 0.00029 2.66206 R30 2.62473 -0.00014 0.00038 -0.00008 0.00030 2.62502 R31 2.84634 -0.00012 0.00005 -0.00009 -0.00004 2.84629 R32 2.63689 0.00007 -0.00034 0.00013 -0.00022 2.63667 R33 2.05166 0.00002 -0.00001 0.00000 0.00000 2.05166 R34 2.62778 -0.00010 0.00032 -0.00011 0.00021 2.62799 R35 2.84917 -0.00001 0.00000 0.00000 -0.00001 2.84916 R36 2.63809 0.00019 -0.00042 0.00010 -0.00032 2.63777 R37 2.05147 -0.00003 0.00005 0.00000 0.00005 2.05151 R38 2.85577 0.00014 -0.00009 0.00011 0.00002 2.85579 R39 2.06224 -0.00001 0.00002 -0.00002 0.00000 2.06224 R40 2.06178 -0.00002 0.00001 -0.00001 -0.00001 2.06178 R41 2.06626 -0.00005 0.00002 -0.00003 -0.00002 2.06624 R42 2.06512 -0.00002 -0.00002 -0.00002 -0.00004 2.06508 R43 2.06834 0.00000 -0.00006 0.00000 -0.00006 2.06827 R44 2.06197 -0.00001 0.00010 0.00001 0.00012 2.06208 R45 2.06393 0.00000 0.00002 0.00003 0.00005 2.06397 R46 2.06706 0.00002 -0.00008 0.00002 -0.00005 2.06701 R47 2.06115 0.00003 -0.00001 0.00001 -0.00001 2.06114 A1 1.93538 0.00004 -0.00001 0.00008 0.00006 1.93544 A2 1.94744 0.00003 -0.00013 0.00009 -0.00004 1.94741 A3 1.93285 0.00002 -0.00005 0.00006 0.00001 1.93287 A4 1.86020 -0.00003 0.00026 -0.00005 0.00021 1.86041 A5 1.90185 -0.00004 0.00003 -0.00008 -0.00005 1.90180 A6 1.88367 -0.00003 -0.00009 -0.00010 -0.00020 1.88347 A7 2.09970 0.00001 -0.00028 0.00001 -0.00027 2.09943 A8 2.10692 -0.00003 0.00035 -0.00005 0.00030 2.10722 A9 2.07641 0.00002 -0.00007 0.00004 -0.00003 2.07639 A10 2.09942 0.00001 -0.00001 -0.00004 -0.00005 2.09936 A11 2.03672 0.00001 -0.00065 -0.00003 -0.00068 2.03604 A12 2.14382 -0.00002 0.00062 0.00013 0.00075 2.14458 A13 2.06424 -0.00003 -0.00007 -0.00005 -0.00012 2.06412 A14 2.14365 -0.00007 0.00068 0.00010 0.00078 2.14443 A15 2.07411 0.00010 -0.00060 -0.00004 -0.00064 2.07347 A16 2.13934 -0.00001 0.00010 0.00008 0.00018 2.13952 A17 2.06459 0.00004 -0.00040 0.00004 -0.00036 2.06423 A18 2.07921 -0.00004 0.00031 -0.00012 0.00019 2.07939 A19 2.05612 0.00004 0.00006 -0.00002 0.00004 2.05616 A20 2.11395 -0.00001 0.00094 0.00031 0.00124 2.11520 A21 2.11310 -0.00002 -0.00100 -0.00029 -0.00129 2.11181 A22 2.12953 -0.00003 -0.00002 -0.00001 -0.00003 2.12951 A23 2.07129 -0.00004 0.00031 -0.00007 0.00025 2.07154 A24 2.08224 0.00007 -0.00030 0.00007 -0.00023 2.08201 A25 1.94511 0.00002 0.00013 0.00008 0.00021 1.94532 A26 1.94436 -0.00002 0.00008 -0.00001 0.00007 1.94442 A27 1.93894 -0.00007 -0.00007 -0.00007 -0.00014 1.93881 A28 1.88603 0.00002 0.00014 0.00005 0.00019 1.88622 A29 1.87309 0.00002 0.00025 0.00014 0.00039 1.87348 A30 1.87299 0.00004 -0.00055 -0.00019 -0.00074 1.87225 A31 1.96108 0.00001 -0.00035 -0.00004 -0.00039 1.96069 A32 1.95298 0.00002 0.00026 0.00016 0.00042 1.95340 A33 1.91967 0.00001 -0.00006 0.00004 -0.00002 1.91965 A34 1.87099 -0.00001 -0.00004 -0.00003 -0.00007 1.87092 A35 1.87063 -0.00002 0.00011 -0.00012 -0.00001 1.87062 A36 1.88482 -0.00001 0.00010 -0.00003 0.00007 1.88489 A37 2.11678 0.00001 0.00014 0.00019 0.00033 2.11711 A38 2.09421 0.00000 -0.00005 -0.00004 -0.00009 2.09412 A39 2.16312 -0.00001 0.00008 -0.00001 0.00007 2.16319 A40 2.02563 0.00001 -0.00002 0.00002 0.00000 2.02563 A41 2.09410 0.00001 0.00001 0.00004 0.00005 2.09415 A42 2.02579 -0.00001 0.00000 0.00002 0.00002 2.02581 A43 2.16310 0.00000 -0.00002 -0.00005 -0.00007 2.16303 A44 2.11759 -0.00002 0.00033 -0.00022 0.00011 2.11771 A45 2.03566 0.00007 -0.00007 -0.00006 -0.00013 2.03553 A46 2.14520 -0.00008 0.00020 -0.00003 0.00017 2.14537 A47 2.09917 0.00001 -0.00011 0.00006 -0.00005 2.09912 A48 2.07712 -0.00002 0.00009 -0.00012 -0.00004 2.07708 A49 2.09922 0.00001 0.00012 -0.00004 0.00008 2.09930 A50 2.10670 0.00002 -0.00021 0.00017 -0.00005 2.10665 A51 2.12901 0.00001 -0.00003 0.00007 0.00004 2.12905 A52 2.07064 0.00002 -0.00031 -0.00004 -0.00035 2.07029 A53 2.08343 -0.00003 0.00034 -0.00003 0.00031 2.08374 A54 2.05623 0.00000 -0.00004 0.00000 -0.00004 2.05619 A55 2.10983 -0.00011 0.00028 -0.00012 0.00016 2.10999 A56 2.11713 0.00011 -0.00024 0.00011 -0.00012 2.11701 A57 2.13993 -0.00001 0.00014 -0.00009 0.00005 2.13997 A58 2.07806 0.00002 -0.00032 0.00007 -0.00025 2.07781 A59 2.06516 -0.00001 0.00018 0.00002 0.00020 2.06536 A60 2.06368 0.00002 -0.00005 0.00008 0.00004 2.06371 A61 2.14495 -0.00004 0.00010 -0.00006 0.00004 2.14499 A62 2.07342 0.00003 -0.00005 -0.00002 -0.00007 2.07334 A63 1.95399 -0.00001 0.00017 -0.00011 0.00006 1.95405 A64 1.92000 -0.00003 0.00001 -0.00006 -0.00006 1.91994 A65 1.96109 -0.00002 -0.00008 -0.00009 -0.00017 1.96092 A66 1.88450 0.00001 -0.00019 0.00005 -0.00014 1.88436 A67 1.87078 0.00002 0.00000 0.00009 0.00009 1.87087 A68 1.86971 0.00004 0.00008 0.00015 0.00023 1.86994 A69 1.94457 -0.00002 0.00013 -0.00006 0.00007 1.94464 A70 1.93992 -0.00002 0.00014 -0.00002 0.00012 1.94003 A71 1.94367 0.00003 -0.00018 0.00007 -0.00010 1.94357 A72 1.86998 0.00002 0.00014 0.00008 0.00022 1.87021 A73 1.88480 -0.00001 -0.00009 -0.00004 -0.00013 1.88467 A74 1.87762 -0.00001 -0.00014 -0.00004 -0.00018 1.87744 A75 1.93552 0.00001 -0.00016 0.00009 -0.00007 1.93546 A76 1.94772 0.00001 0.00005 0.00007 0.00012 1.94784 A77 1.93264 0.00003 -0.00007 0.00006 -0.00002 1.93262 A78 1.86008 -0.00002 0.00004 -0.00010 -0.00006 1.86002 A79 1.90152 -0.00002 0.00002 -0.00007 -0.00005 1.90147 A80 1.88391 -0.00002 0.00013 -0.00006 0.00007 1.88398 D1 -0.85945 -0.00001 0.00027 -0.00048 -0.00021 -0.85966 D2 2.30063 -0.00001 0.00038 -0.00033 0.00005 2.30069 D3 1.21137 0.00000 0.00050 -0.00044 0.00007 1.21143 D4 -1.91174 0.00000 0.00062 -0.00028 0.00033 -1.91141 D5 -2.97309 0.00000 0.00027 -0.00047 -0.00020 -2.97329 D6 0.18699 -0.00001 0.00039 -0.00032 0.00007 0.18706 D7 3.10637 -0.00001 -0.00012 0.00017 0.00004 3.10642 D8 0.04856 0.00000 0.00028 -0.00053 -0.00025 0.04830 D9 -0.05339 -0.00001 -0.00023 0.00002 -0.00021 -0.05360 D10 -3.11120 0.00000 0.00017 -0.00069 -0.00051 -3.11171 D11 -3.12614 0.00000 -0.00002 -0.00008 -0.00010 -3.12624 D12 -0.00128 0.00000 -0.00051 -0.00007 -0.00058 -0.00186 D13 0.03370 0.00000 0.00010 0.00007 0.00017 0.03387 D14 -3.12463 0.00000 -0.00039 0.00008 -0.00031 -3.12494 D15 0.03073 0.00001 0.00009 -0.00003 0.00006 0.03079 D16 -3.05809 0.00001 0.00010 -0.00026 -0.00016 -3.05825 D17 3.08324 0.00000 -0.00040 0.00071 0.00030 3.08354 D18 -0.00559 0.00000 -0.00039 0.00048 0.00009 -0.00550 D19 -2.24616 0.00000 -0.00269 -0.00059 -0.00328 -2.24944 D20 0.98153 0.00000 -0.00224 -0.00130 -0.00354 0.97799 D21 0.01284 0.00000 0.00019 -0.00005 0.00014 0.01298 D22 -3.11862 0.00001 0.00019 0.00000 0.00019 -3.11843 D23 3.10381 -0.00001 0.00022 0.00018 0.00039 3.10421 D24 -0.02764 0.00000 0.00022 0.00022 0.00044 -0.02720 D25 -1.48988 -0.00001 -0.00516 -0.00208 -0.00724 -1.49712 D26 0.61607 -0.00001 -0.00527 -0.00203 -0.00730 0.60877 D27 2.71099 0.00000 -0.00502 -0.00193 -0.00695 2.70404 D28 1.70476 0.00000 -0.00516 -0.00231 -0.00747 1.69729 D29 -2.47247 0.00000 -0.00527 -0.00226 -0.00754 -2.48001 D30 -0.37755 0.00001 -0.00502 -0.00216 -0.00718 -0.38474 D31 -0.03231 0.00000 -0.00032 0.00013 -0.00019 -0.03251 D32 3.10417 0.00001 -0.00053 -0.00014 -0.00067 3.10349 D33 3.09906 -0.00001 -0.00033 0.00008 -0.00024 3.09881 D34 -0.04765 0.00000 -0.00054 -0.00018 -0.00072 -0.04837 D35 0.00840 0.00000 0.00017 -0.00014 0.00003 0.00843 D36 -3.11635 0.00001 0.00065 -0.00015 0.00051 -3.11585 D37 -3.12808 -0.00001 0.00037 0.00013 0.00050 -3.12758 D38 0.03035 0.00000 0.00086 0.00012 0.00098 0.03133 D39 0.54343 -0.00004 -0.02843 -0.01539 -0.04382 0.49960 D40 2.65145 -0.00002 -0.02811 -0.01528 -0.04339 2.60807 D41 -1.54447 -0.00003 -0.02879 -0.01557 -0.04437 -1.58883 D42 -2.60345 -0.00003 -0.02865 -0.01566 -0.04431 -2.64776 D43 -0.49542 -0.00001 -0.02833 -0.01555 -0.04388 -0.53929 D44 1.59185 -0.00002 -0.02901 -0.01585 -0.04486 1.54699 D45 -3.11835 0.00003 0.00051 -0.00047 0.00003 -3.11832 D46 0.04682 -0.00003 0.00034 0.00079 0.00112 0.04795 D47 3.13242 -0.00001 0.00081 0.00048 0.00129 3.13371 D48 -0.02942 -0.00004 0.00032 0.00098 0.00130 -0.02812 D49 -0.03095 0.00004 0.00097 -0.00068 0.00028 -0.03066 D50 3.09039 0.00001 0.00048 -0.00018 0.00030 3.09069 D51 -3.11676 -0.00003 0.00001 0.00004 0.00005 -3.11671 D52 0.04676 0.00000 0.00053 -0.00050 0.00003 0.04680 D53 -2.25511 0.00000 -0.00042 -0.00075 -0.00117 -2.25629 D54 0.97166 -0.00001 -0.00072 -0.00042 -0.00113 0.97053 D55 -3.11146 0.00000 -0.00049 0.00042 -0.00007 -3.11152 D56 0.04868 0.00000 -0.00037 0.00022 -0.00015 0.04852 D57 -0.05267 0.00000 -0.00019 0.00010 -0.00009 -0.05276 D58 3.10747 0.00000 -0.00007 -0.00011 -0.00018 3.10729 D59 3.08341 0.00001 0.00034 -0.00030 0.00004 3.08345 D60 -0.00608 0.00001 0.00039 -0.00044 -0.00005 -0.00613 D61 0.02999 -0.00001 0.00003 0.00005 0.00008 0.03008 D62 -3.05950 -0.00001 0.00009 -0.00009 0.00000 -3.05951 D63 0.03431 0.00000 0.00024 -0.00019 0.00005 0.03435 D64 -3.12376 0.00000 -0.00005 -0.00003 -0.00008 -3.12384 D65 -3.12591 0.00000 0.00012 0.00002 0.00014 -3.12578 D66 -0.00080 0.00000 -0.00016 0.00017 0.00001 -0.00079 D67 -0.86916 0.00000 -0.00112 0.00008 -0.00104 -0.87019 D68 1.20178 0.00000 -0.00114 0.00006 -0.00108 1.20070 D69 -2.98233 0.00000 -0.00099 0.00007 -0.00092 -2.98325 D70 2.29130 0.00001 -0.00100 -0.00012 -0.00113 2.29017 D71 -1.92095 0.00000 -0.00103 -0.00014 -0.00117 -1.92212 D72 0.17812 0.00000 -0.00087 -0.00013 -0.00101 0.17712 D73 0.00654 0.00000 -0.00011 0.00013 0.00002 0.00656 D74 -3.13821 0.00000 -0.00014 0.00011 -0.00003 -3.13824 D75 -3.11846 -0.00001 0.00018 -0.00002 0.00015 -3.11831 D76 0.01997 -0.00001 0.00015 -0.00005 0.00010 0.02008 D77 -0.03045 0.00000 -0.00005 0.00002 -0.00003 -0.03048 D78 3.10116 0.00000 -0.00004 -0.00002 -0.00006 3.10110 D79 3.11432 0.00000 -0.00003 0.00004 0.00001 3.11433 D80 -0.03726 0.00000 -0.00002 0.00001 -0.00001 -0.03727 D81 -0.80364 0.00000 -0.00069 -0.00014 -0.00083 -0.80447 D82 1.28062 0.00001 -0.00034 -0.00008 -0.00042 1.28020 D83 -2.90924 0.00000 -0.00055 -0.00010 -0.00065 -2.90989 D84 2.33468 0.00000 -0.00072 -0.00016 -0.00088 2.33380 D85 -1.86424 0.00001 -0.00037 -0.00011 -0.00047 -1.86472 D86 0.22907 0.00000 -0.00057 -0.00012 -0.00070 0.22838 D87 0.01223 0.00000 0.00009 -0.00010 -0.00001 0.01222 D88 3.10391 0.00000 0.00004 0.00003 0.00007 3.10398 D89 -3.11945 0.00000 0.00008 -0.00007 0.00002 -3.11943 D90 -0.02777 0.00000 0.00004 0.00006 0.00010 -0.02767 D91 0.60355 0.00001 -0.00224 -0.00020 -0.00244 0.60111 D92 2.69895 0.00000 -0.00237 -0.00026 -0.00262 2.69633 D93 -1.50286 0.00001 -0.00231 -0.00017 -0.00248 -1.50534 D94 -2.48567 0.00000 -0.00219 -0.00034 -0.00253 -2.48820 D95 -0.39027 0.00000 -0.00231 -0.00040 -0.00271 -0.39298 D96 1.69111 0.00001 -0.00225 -0.00031 -0.00256 1.68854 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.080640 0.001800 NO RMS Displacement 0.010708 0.001200 NO Predicted change in Energy=-2.136548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001133 0.012345 -0.001705 2 6 0 -0.002098 0.007720 1.504287 3 6 0 1.215371 0.002695 2.216427 4 6 0 1.214856 0.041136 3.624207 5 6 0 -0.014727 0.046006 4.284882 6 6 0 -1.228804 -0.000701 3.608144 7 6 0 -1.196457 -0.014070 2.213424 8 1 0 -2.130673 -0.025954 1.660587 9 6 0 -2.538293 -0.043019 4.355136 10 1 0 -2.460983 0.452119 5.325110 11 1 0 -3.335724 0.442952 3.789368 12 1 0 -2.853301 -1.075400 4.539825 13 1 0 -0.015598 0.097778 5.369440 14 6 0 2.481805 0.143784 4.442592 15 1 0 2.934138 -0.833224 4.632484 16 1 0 3.236739 0.758479 3.949416 17 1 0 2.263630 0.591906 5.412963 18 7 0 2.396369 0.063110 1.450001 19 6 0 3.341859 -0.771893 1.624632 20 6 0 4.567066 -0.664786 0.833199 21 7 0 5.515983 -1.494521 1.013832 22 6 0 6.719788 -1.399885 0.288618 23 6 0 7.168555 -2.575815 -0.347572 24 6 0 8.368861 -2.547661 -1.046195 25 6 0 9.163749 -1.402414 -1.103876 26 6 0 8.721852 -0.271118 -0.426481 27 6 0 7.511292 -0.234763 0.267500 28 6 0 7.138290 1.024606 1.014925 29 1 0 6.633113 0.805489 1.957101 30 1 0 8.034766 1.604086 1.240572 31 1 0 6.474189 1.671163 0.434859 32 1 0 9.342896 0.619310 -0.426213 33 6 0 10.460405 -1.398019 -1.873198 34 1 0 11.055902 -2.288371 -1.656731 35 1 0 10.279287 -1.385341 -2.952517 36 1 0 11.063754 -0.521877 -1.630135 37 1 0 8.700068 -3.451903 -1.547569 38 6 0 6.343017 -3.834190 -0.287557 39 1 0 6.047040 -4.057243 0.739849 40 1 0 5.418760 -3.737383 -0.864447 41 1 0 6.901360 -4.681662 -0.687168 42 1 0 4.591634 0.139231 0.091397 43 1 0 3.297604 -1.605913 2.331571 44 1 0 0.666826 0.784947 -0.388352 45 1 0 0.354657 -0.939532 -0.406719 46 1 0 -1.006139 0.186746 -0.388184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505999 0.000000 3 C 2.529839 1.410460 0.000000 4 C 3.824486 2.444617 1.408305 0.000000 5 C 4.286740 2.780887 2.406974 1.395847 0.000000 6 C 3.812920 2.435384 2.812629 2.444071 1.390734 7 C 2.517199 1.389188 2.411888 2.794241 2.385589 8 H 2.701780 2.134571 3.392018 3.879803 3.371844 9 C 5.042054 3.816045 4.320435 3.824587 2.526113 10 H 5.883810 4.565336 4.835439 4.071090 2.689084 11 H 5.067262 4.064983 4.835332 4.571270 3.381142 12 H 5.472069 4.303138 4.807761 4.316817 3.062687 13 H 5.371843 3.866225 3.386121 2.136133 1.085793 14 C 5.092547 3.849925 2.565068 1.511771 2.503418 15 H 5.550361 4.371988 3.080626 2.176478 3.096720 16 H 5.162547 4.127028 2.767741 2.169874 3.345472 17 H 5.897769 4.555497 3.415240 2.145443 2.600285 18 N 2.803221 2.399721 1.409189 2.474596 3.721589 19 C 3.799420 3.435742 2.339264 3.030422 4.360339 20 C 4.692975 4.666892 3.686829 4.418751 5.780326 21 N 5.808660 5.739903 4.709899 5.260417 6.607703 22 C 6.873824 6.974450 5.998523 6.595981 7.963317 23 C 7.630376 7.843615 6.975902 7.620367 8.940532 24 C 8.814840 9.116353 8.265678 8.927167 10.268011 25 C 9.338704 9.633470 8.727855 9.360743 10.741557 26 C 8.737921 8.939402 7.962863 8.535840 9.931028 27 C 7.521307 7.618363 6.594946 7.140637 8.535757 28 C 7.282141 7.229016 6.129346 6.546957 7.925650 29 H 6.962702 6.698320 5.483033 5.720226 7.084430 30 H 8.285684 8.198116 7.072545 7.391596 8.745843 31 H 6.698661 6.771485 5.797666 6.363137 7.718150 32 H 9.373340 9.561893 8.568572 9.099738 10.492293 33 C 10.720793 11.083658 10.205767 10.852318 12.236648 34 H 11.414483 11.727891 10.820646 11.408816 12.779315 35 H 10.786466 11.292059 10.526119 11.289466 12.664731 36 H 11.196826 11.513390 10.585927 11.177025 12.571502 37 H 9.492188 9.849392 9.062153 9.745614 11.054434 38 C 7.424675 7.630954 6.876363 7.524499 8.739796 39 H 7.327472 7.328052 6.481389 6.961769 8.133199 40 H 6.646806 7.001599 6.414705 7.217896 8.387634 41 H 8.375439 8.628471 7.918620 8.557401 9.741888 42 H 4.595463 4.807902 3.991684 4.888046 6.229973 43 H 4.352540 3.765135 2.633737 2.953222 4.185188 44 H 1.092053 2.152586 2.774472 4.117550 4.780132 45 H 1.093935 2.162523 2.917107 4.236746 4.808207 46 H 1.090788 2.149789 3.428262 4.588388 4.779147 6 7 8 9 10 6 C 0.000000 7 C 1.395159 0.000000 8 H 2.146389 1.085601 0.000000 9 C 1.508160 2.527507 2.725260 0.000000 10 H 2.161315 3.391010 3.710309 1.091782 0.000000 11 H 2.160736 2.696096 2.490729 1.091859 1.767416 12 H 2.159165 3.046916 3.148578 1.095057 1.761789 13 H 2.140964 3.371553 4.271351 2.722613 2.471321 14 C 3.806022 4.303919 5.389185 5.024333 5.030413 15 H 4.367202 4.856406 5.927577 5.536140 5.589201 16 H 4.542455 4.823249 5.887545 5.844484 5.869448 17 H 3.975633 4.751469 5.811366 4.957882 4.727497 18 N 4.219424 3.673849 4.532812 5.727299 6.225887 19 C 5.041827 4.638672 5.523252 6.524039 6.990330 20 C 6.460143 5.962101 6.778818 7.954669 8.415356 21 N 7.379302 6.977650 7.813214 8.839826 9.274077 22 C 8.726803 8.263915 9.060940 10.202436 10.634036 23 C 9.632993 9.115627 9.849372 11.079414 11.579107 24 C 10.966543 10.418229 11.132201 12.426327 12.918116 25 C 11.496656 10.966578 11.709008 12.984088 13.412887 26 C 10.740898 10.266840 11.054105 12.235471 12.596018 27 C 9.359699 8.925257 9.744320 10.850792 11.202566 28 C 8.819542 8.484295 9.350627 10.292380 10.538097 29 H 8.073762 7.876518 8.808130 9.517626 9.704171 30 H 9.695075 9.422332 10.303862 11.144641 11.321273 31 H 8.497116 8.052460 8.855860 9.976563 10.258553 32 H 11.332313 10.883328 11.679636 12.824299 13.131536 33 C 12.985963 12.429731 13.149351 14.477373 14.906405 34 H 13.559732 13.048786 13.784370 15.032839 15.458414 35 H 13.318996 12.659385 13.309236 14.815329 15.303916 36 H 13.372292 12.858599 13.607633 14.868371 15.239508 37 H 11.707890 11.131261 11.803997 13.143941 13.676409 38 C 9.338341 8.814300 9.492173 10.714721 11.286492 39 H 8.810253 8.425373 9.163735 10.143581 10.665149 40 H 8.840643 8.191302 8.783190 10.208186 10.860612 41 H 10.317978 9.786444 10.429055 11.664000 12.253843 42 H 6.801808 6.166724 6.905001 8.309545 8.788006 43 H 4.969378 4.769120 5.693214 6.371432 6.808678 44 H 4.492510 3.298407 3.561139 5.784375 6.522087 45 H 4.416773 3.182387 3.359352 5.643417 6.535931 46 H 4.006913 2.616278 2.346759 4.989927 5.901586 11 12 13 14 15 11 H 0.000000 12 H 1.761053 0.000000 13 H 3.693102 3.180749 0.000000 14 C 5.861727 5.473502 2.664242 0.000000 15 H 6.453730 5.793245 3.179750 1.093256 0.000000 16 H 6.581978 6.387510 3.609805 1.091329 1.758314 17 H 5.831896 5.452088 2.332582 1.090887 1.757761 18 N 6.202726 6.196955 4.602259 2.994897 3.349747 19 C 7.124046 6.853501 5.104158 3.085297 3.035980 20 C 8.510000 8.304789 6.493057 4.246153 4.138767 21 N 9.476819 9.091381 7.218388 4.862785 4.494205 22 C 10.805767 10.479603 8.568732 6.131796 5.789769 23 C 11.686193 11.250578 9.562656 7.232394 6.765196 24 C 13.012446 12.621731 10.883836 8.486937 8.045055 25 C 13.549392 13.280354 11.332026 8.820568 8.487512 26 C 12.793295 12.621221 10.491512 7.925794 7.707576 27 C 11.424561 11.242074 9.099145 6.547552 6.353077 28 C 10.850844 10.801243 8.426087 5.848727 5.849202 29 H 10.142304 10.010008 7.506682 4.883531 4.850306 30 H 11.710364 11.688230 9.171961 6.574252 6.592568 31 H 10.440096 10.554450 8.303190 5.859517 6.035227 32 H 13.362247 13.277079 11.020119 8.426504 8.292916 33 C 15.026210 14.781263 12.823411 10.291959 9.964316 34 H 15.628147 15.275291 13.328124 10.799641 10.374715 35 H 15.302424 15.122702 13.320633 10.854796 10.572998 36 H 15.415799 15.233490 13.119835 10.534276 10.266840 37 H 13.730007 13.273451 11.679388 9.352957 8.848531 38 C 11.339898 10.746479 9.375178 7.287492 6.695749 39 H 10.843780 10.126563 8.686362 6.638511 5.936082 40 H 10.759841 10.233245 9.116032 7.200960 6.695053 41 H 12.292231 11.639588 10.361943 8.314556 7.671247 42 H 8.752727 8.757334 7.006143 4.835732 4.930967 43 H 7.093945 6.556788 4.807132 2.860661 2.454253 44 H 5.795749 6.335544 5.838670 5.200314 5.741775 45 H 5.756502 5.897267 5.880231 5.405012 5.662031 46 H 4.790046 5.412050 5.842886 5.958523 6.463221 16 17 18 19 20 16 H 0.000000 17 H 1.765406 0.000000 18 N 2.727056 4.000289 0.000000 19 C 2.785267 4.168211 1.273450 0.000000 20 C 3.675087 5.278194 2.371118 1.462522 0.000000 21 N 4.346103 5.855197 3.514036 2.371093 1.273393 22 C 5.494689 7.076969 4.709683 3.686423 2.339049 23 C 6.711244 8.202226 5.741860 4.667690 3.437150 24 C 7.888306 9.426105 6.979813 5.963005 4.640150 25 C 8.082986 9.698358 7.380209 6.460396 5.042405 26 C 7.091897 8.749431 6.606408 5.779461 4.359359 27 C 5.728424 7.395751 5.258276 4.417521 3.028762 28 C 4.889189 6.579687 4.857940 4.244060 3.081926 29 H 3.937878 5.575032 4.331082 3.664836 2.773700 30 H 5.574401 7.193008 5.848930 5.274102 4.163974 31 H 4.864790 6.608716 4.499440 4.146755 3.041785 32 H 7.513366 9.176751 7.216909 6.492601 5.103291 33 C 9.525475 11.146079 8.843485 7.956165 6.526382 34 H 10.092149 11.643909 9.495723 8.519008 7.137280 35 H 10.091091 11.753362 9.144428 8.333938 6.890596 36 H 9.697054 11.326426 9.216995 8.383536 6.949489 37 H 8.819985 10.306753 7.815201 6.779065 5.524291 38 C 6.978073 8.290215 5.812408 4.694793 3.802001 39 H 6.433528 7.600446 5.550588 4.346766 3.702405 40 H 6.938823 8.252483 5.379151 4.393536 3.612234 41 H 8.032590 9.302186 6.882972 5.770682 4.888327 42 H 4.135640 5.826113 2.582787 2.177819 1.094221 43 H 2.865567 3.923582 2.091656 1.094217 2.177698 44 H 5.041963 6.020159 2.625245 3.692107 4.336564 45 H 5.492318 6.313334 2.936204 3.616333 4.399690 46 H 6.094561 6.671496 3.869273 4.886256 5.768665 21 22 23 24 25 21 N 0.000000 22 C 1.408559 0.000000 23 C 2.398669 1.410299 0.000000 24 C 3.673109 2.412169 1.389101 0.000000 25 C 4.218930 2.812826 2.435090 1.395265 0.000000 26 C 3.721399 2.407019 2.780393 2.385644 1.390672 27 C 2.474927 1.408699 2.444649 2.794766 2.444319 28 C 2.996312 2.565311 3.849720 4.303906 3.805552 29 H 2.725395 2.766770 4.126915 4.824544 4.544066 30 H 3.999631 3.414561 4.554569 4.751624 3.976190 31 H 3.357816 3.084322 4.373919 4.856108 4.364438 32 H 4.602965 3.386566 3.865588 3.370880 2.139787 33 C 5.726392 4.320378 3.814579 2.525899 1.507711 34 H 6.201033 4.834839 4.111932 2.767701 2.161205 35 H 6.199428 4.814063 4.228430 2.938499 2.159210 36 H 6.222087 4.829343 4.586524 3.421584 2.159239 37 H 4.531062 3.391736 2.133789 1.085692 2.147619 38 C 2.802079 2.529777 1.506194 2.516889 3.812668 39 H 2.631470 2.778085 2.152884 3.295398 4.490135 40 H 2.927083 2.913096 2.162911 3.186152 4.419768 41 H 3.869178 3.428584 2.149723 2.614654 4.005685 42 H 2.091520 2.633783 3.768912 4.772940 4.970874 43 H 2.582643 3.990920 4.806535 6.165536 6.801129 44 H 5.538629 6.470713 7.319076 8.417861 8.803081 45 H 5.381938 6.419526 7.007862 8.198931 8.848751 46 H 6.879708 7.916148 8.628964 9.787778 10.318153 26 27 28 29 30 26 C 0.000000 27 C 1.395846 0.000000 28 C 2.502842 1.511219 0.000000 29 H 3.347144 2.169810 1.091289 0.000000 30 H 2.601451 2.145288 1.091046 1.765164 0.000000 31 H 3.092952 2.176269 1.093409 1.758371 1.757575 32 H 1.085615 2.136692 2.664851 3.613555 2.336485 33 C 2.526948 3.825313 5.024621 5.845922 4.959025 34 H 3.321237 4.525951 5.784569 6.495599 5.716017 35 H 3.169851 4.399333 5.604846 6.496050 5.617521 36 H 2.645027 4.037752 4.979680 5.853268 4.683529 37 H 3.372641 3.880420 5.389310 5.889007 5.812004 38 C 4.286447 3.824765 5.092819 5.162292 5.896782 39 H 4.780135 4.120498 5.204967 5.046914 6.020999 40 H 4.808037 4.234187 5.400496 5.483928 6.309190 41 H 4.778603 4.588935 5.959425 6.096961 6.671688 42 H 4.182737 2.948777 2.849957 2.844712 3.914277 43 H 6.229846 4.888313 4.837774 4.132880 5.825382 44 H 8.124049 6.951018 6.626196 6.410784 7.590185 45 H 8.393874 7.222789 7.203929 6.931937 8.256369 46 H 9.738835 8.553024 8.306772 8.015071 9.295141 31 32 33 34 35 31 H 0.000000 32 H 3.174480 0.000000 33 C 5.535064 2.722537 0.000000 34 H 6.406618 3.592098 1.092795 0.000000 35 H 5.940985 3.358223 1.094484 1.760016 0.000000 36 H 5.489784 2.390206 1.091208 1.766712 1.763421 37 H 5.927088 4.271469 2.724566 2.629767 2.956094 38 C 5.554098 5.371421 5.040046 5.145432 5.347251 39 H 5.752401 5.838881 5.777307 5.827624 6.219690 40 H 5.661669 5.879768 5.648751 5.874071 5.789375 41 H 6.465277 5.842046 4.985557 4.891636 5.235258 42 H 2.451285 4.803425 6.376931 7.122918 6.628660 43 H 4.942412 7.007321 8.308370 8.750056 8.758660 44 H 5.931991 8.677734 10.143190 10.908114 10.182558 45 H 6.706165 9.122435 10.221884 10.858109 10.255638 46 H 7.670476 10.358141 11.670406 12.378539 11.679388 36 37 38 39 40 36 H 0.000000 37 H 3.765486 0.000000 38 C 5.921088 2.699901 0.000000 39 H 6.578986 3.554895 1.092208 0.000000 40 H 6.541538 3.363798 1.093813 1.752374 0.000000 41 H 5.959742 2.342637 1.090709 1.776553 1.766691 42 H 6.729716 5.697516 4.358787 4.488774 4.077488 43 H 8.785404 6.902320 4.593429 4.012729 4.388279 44 H 10.552058 9.155745 7.318861 7.325732 6.577158 45 H 10.786841 8.789735 6.652345 6.590748 5.803673 46 H 12.154296 10.430456 8.377837 8.308504 7.543536 41 42 43 44 45 41 H 0.000000 42 H 5.402038 0.000000 43 H 5.617836 3.120644 0.000000 44 H 8.297140 4.006398 4.476068 0.000000 45 H 7.545960 4.400434 4.074707 1.752603 0.000000 46 H 9.290820 5.618480 5.397490 1.776698 1.766525 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.232661 -2.017480 1.830412 2 6 0 3.815576 -0.977769 0.909954 3 6 0 2.983101 -0.006185 0.316313 4 6 0 3.534151 0.991679 -0.510690 5 6 0 4.908829 0.965871 -0.751489 6 6 0 5.744055 -0.011070 -0.220337 7 6 0 5.172918 -0.972173 0.614260 8 1 0 5.806850 -1.731627 1.061351 9 6 0 7.217634 -0.037175 -0.540387 10 1 0 7.597911 0.963851 -0.753281 11 1 0 7.797830 -0.451095 0.286776 12 1 0 7.418676 -0.656771 -1.420633 13 1 0 5.337159 1.747809 -1.371209 14 6 0 2.714153 2.121371 -1.091076 15 1 0 2.227737 1.842246 -2.029530 16 1 0 1.930148 2.449295 -0.406386 17 1 0 3.356177 2.977450 -1.303130 18 7 0 1.621614 -0.033431 0.678838 19 6 0 0.702358 -0.042416 -0.202390 20 6 0 -0.701917 -0.041323 0.206245 21 7 0 -1.621167 -0.041618 -0.674953 22 6 0 -2.982249 -0.010657 -0.313655 23 6 0 -3.815308 -0.983272 -0.904396 24 6 0 -5.173024 -0.975395 -0.610885 25 6 0 -5.744209 -0.009971 0.218855 26 6 0 -4.908237 0.966963 0.748685 27 6 0 -3.533187 0.990740 0.509815 28 6 0 -2.713311 2.120691 1.088431 29 1 0 -1.922589 2.441148 0.408005 30 1 0 -3.353250 2.981120 1.289732 31 1 0 -2.235499 1.846492 2.032917 32 1 0 -5.337623 1.750015 1.365951 33 6 0 -7.220521 -0.027285 0.524460 34 1 0 -7.813688 -0.179105 -0.380695 35 1 0 -7.471510 -0.838678 1.214778 36 1 0 -7.542035 0.908282 0.984979 37 1 0 -5.805701 -1.737211 -1.055950 38 6 0 -3.232540 -2.027459 -1.820187 39 1 0 -2.599702 -1.567625 -2.582413 40 1 0 -2.600451 -2.734050 -1.274642 41 1 0 -4.023789 -2.594727 -2.311896 42 1 0 -0.889091 -0.060171 1.284173 43 1 0 0.889386 -0.073599 -1.280053 44 1 0 2.592981 -1.554904 2.585006 45 1 0 2.607671 -2.731589 1.286232 46 1 0 4.023662 -2.577328 2.331117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8162597 0.0927086 0.0902535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.6277969837 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.48D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 0.000012 0.000003 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338470476 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075391 -0.000028192 0.000143095 2 6 0.000555993 -0.000011318 0.000067865 3 6 -0.000213908 -0.000038691 -0.000581016 4 6 -0.000165394 0.000017053 0.000491221 5 6 0.000506548 0.000049833 0.000137337 6 6 -0.000483865 -0.000121232 -0.000394216 7 6 -0.000319622 0.000025721 0.000444529 8 1 0.000048958 -0.000020825 -0.000046967 9 6 0.000141138 0.000002426 0.000034284 10 1 0.000017021 -0.000041321 -0.000070952 11 1 0.000036414 0.000040310 -0.000009091 12 1 0.000074181 0.000075762 -0.000057027 13 1 -0.000063339 -0.000002902 -0.000070596 14 6 -0.000047052 0.000000439 -0.000226404 15 1 0.000012754 -0.000008466 0.000017298 16 1 -0.000008895 -0.000001303 0.000018118 17 1 0.000007624 0.000005972 0.000047621 18 7 0.000044498 -0.000024275 0.000187262 19 6 -0.000170964 -0.000022968 -0.000185385 20 6 0.000034625 0.000078540 0.000056335 21 7 -0.000109504 0.000038979 0.000094675 22 6 0.000219732 0.000472179 0.000062214 23 6 0.000262803 -0.000323284 -0.000262797 24 6 -0.000295392 -0.000149469 0.000131125 25 6 0.000029931 0.000313583 0.000078816 26 6 0.000326034 -0.000138849 -0.000214629 27 6 -0.000410706 -0.000377530 0.000064609 28 6 -0.000077384 0.000167482 0.000099862 29 1 0.000009298 -0.000009423 -0.000015624 30 1 -0.000002733 -0.000016960 -0.000020928 31 1 0.000015892 -0.000036689 0.000018594 32 1 -0.000052050 -0.000017756 0.000020185 33 6 0.000029812 -0.000019120 0.000019591 34 1 -0.000010226 -0.000003181 0.000007751 35 1 -0.000018662 -0.000003239 -0.000011002 36 1 -0.000009442 -0.000045575 -0.000012802 37 1 0.000046154 0.000014141 -0.000037874 38 6 0.000108166 0.000149612 0.000045958 39 1 -0.000013041 -0.000006283 -0.000016311 40 1 -0.000024768 -0.000010211 -0.000020446 41 1 -0.000006327 -0.000037045 -0.000010313 42 1 -0.000014516 -0.000013162 -0.000011176 43 1 0.000009636 0.000028588 0.000084512 44 1 0.000027967 0.000029853 -0.000056732 45 1 0.000016383 0.000018721 -0.000028429 46 1 0.000011618 0.000000076 -0.000012139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581016 RMS 0.000161040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370666 RMS 0.000077452 Search for a local minimum. Step number 8 out of a maximum of 100 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 1 2 3 4 5 6 7 8 DE= -3.76D-06 DEPred=-2.14D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 6.1208D-01 3.2983D-01 Trust test= 1.76D+00 RLast= 1.10D-01 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00572 0.00646 0.00664 0.00726 Eigenvalues --- 0.00734 0.01264 0.01451 0.01480 0.01532 Eigenvalues --- 0.01543 0.01566 0.01570 0.01623 0.01830 Eigenvalues --- 0.01926 0.01951 0.02000 0.02030 0.02129 Eigenvalues --- 0.02135 0.02169 0.02177 0.02189 0.02193 Eigenvalues --- 0.02204 0.02215 0.02398 0.02858 0.03738 Eigenvalues --- 0.04795 0.06820 0.06922 0.06996 0.07073 Eigenvalues --- 0.07096 0.07129 0.07156 0.07175 0.07180 Eigenvalues --- 0.07200 0.07215 0.07225 0.15175 0.15990 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16013 0.16018 0.16052 Eigenvalues --- 0.16174 0.16802 0.21991 0.22005 0.22569 Eigenvalues --- 0.23453 0.23487 0.23541 0.24312 0.24912 Eigenvalues --- 0.24945 0.24954 0.24977 0.24992 0.24996 Eigenvalues --- 0.24998 0.25523 0.25554 0.28432 0.30194 Eigenvalues --- 0.30957 0.31046 0.31164 0.31504 0.31577 Eigenvalues --- 0.31692 0.32069 0.32338 0.33861 0.34103 Eigenvalues --- 0.34308 0.34327 0.34335 0.34351 0.34367 Eigenvalues --- 0.34376 0.34430 0.34479 0.34492 0.34537 Eigenvalues --- 0.34558 0.34594 0.34633 0.34734 0.34791 Eigenvalues --- 0.34911 0.35087 0.35240 0.35314 0.35896 Eigenvalues --- 0.36702 0.40817 0.41480 0.42508 0.42929 Eigenvalues --- 0.44162 0.44522 0.45227 0.45888 0.45934 Eigenvalues --- 0.46708 0.46792 0.46998 0.47484 0.73328 Eigenvalues --- 0.75462 1.03040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.44460163D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06244 -1.30315 -0.26189 -0.31259 0.81519 Iteration 1 RMS(Cart)= 0.00970134 RMS(Int)= 0.00019294 Iteration 2 RMS(Cart)= 0.00019983 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84593 -0.00005 -0.00034 0.00012 -0.00021 2.84571 R2 2.06368 0.00006 0.00002 0.00001 0.00003 2.06372 R3 2.06724 0.00000 -0.00001 0.00001 0.00000 2.06724 R4 2.06129 -0.00001 0.00010 -0.00004 0.00007 2.06136 R5 2.66538 -0.00037 0.00017 0.00000 0.00017 2.66555 R6 2.62518 0.00025 -0.00012 0.00001 -0.00011 2.62507 R7 2.66131 0.00023 0.00025 -0.00012 0.00013 2.66144 R8 2.66298 -0.00014 -0.00030 -0.00009 -0.00039 2.66259 R9 2.63777 -0.00023 0.00011 0.00000 0.00011 2.63788 R10 2.85683 -0.00010 -0.00037 0.00007 -0.00030 2.85653 R11 2.62811 0.00031 -0.00028 0.00010 -0.00018 2.62793 R12 2.05185 -0.00007 -0.00006 -0.00001 -0.00007 2.05178 R13 2.63647 -0.00030 0.00013 0.00002 0.00014 2.63661 R14 2.85001 -0.00029 -0.00057 0.00023 -0.00034 2.84967 R15 2.05149 -0.00002 -0.00002 0.00003 0.00001 2.05150 R16 2.06317 -0.00008 -0.00060 0.00025 -0.00035 2.06282 R17 2.06332 -0.00001 -0.00019 0.00037 0.00018 2.06350 R18 2.06936 -0.00010 -0.00038 0.00028 -0.00010 2.06925 R19 2.06595 0.00002 0.00013 0.00001 0.00014 2.06609 R20 2.06231 -0.00001 -0.00011 0.00000 -0.00011 2.06220 R21 2.06148 0.00004 0.00008 0.00002 0.00009 2.06157 R22 2.40647 -0.00013 0.00005 -0.00002 0.00003 2.40650 R23 2.76377 0.00000 -0.00011 0.00002 -0.00009 2.76367 R24 2.06777 0.00003 -0.00002 0.00003 0.00001 2.06778 R25 2.40636 0.00003 0.00007 0.00000 0.00006 2.40643 R26 2.06778 0.00000 0.00000 -0.00001 -0.00001 2.06776 R27 2.66179 0.00015 0.00002 0.00006 0.00008 2.66187 R28 2.66508 0.00032 0.00046 0.00001 0.00048 2.66555 R29 2.66206 -0.00037 -0.00042 0.00000 -0.00042 2.66164 R30 2.62502 -0.00022 -0.00010 -0.00015 -0.00024 2.62478 R31 2.84629 -0.00012 -0.00037 0.00005 -0.00032 2.84598 R32 2.63667 0.00012 0.00004 0.00016 0.00020 2.63687 R33 2.05166 0.00002 0.00004 -0.00001 0.00003 2.05169 R34 2.62799 -0.00015 -0.00008 -0.00016 -0.00024 2.62775 R35 2.84916 -0.00001 -0.00003 0.00001 -0.00002 2.84914 R36 2.63777 0.00028 0.00018 0.00011 0.00029 2.63806 R37 2.05151 -0.00004 -0.00004 0.00001 -0.00003 2.05148 R38 2.85579 0.00014 0.00042 -0.00006 0.00036 2.85615 R39 2.06224 -0.00002 -0.00003 -0.00001 -0.00005 2.06219 R40 2.06178 -0.00002 -0.00005 0.00002 -0.00004 2.06174 R41 2.06624 -0.00004 -0.00015 0.00004 -0.00011 2.06613 R42 2.06508 0.00000 -0.00007 0.00003 -0.00004 2.06505 R43 2.06827 0.00002 -0.00004 0.00003 -0.00002 2.06826 R44 2.06208 -0.00004 0.00004 -0.00002 0.00002 2.06210 R45 2.06397 -0.00001 0.00003 -0.00001 0.00002 2.06400 R46 2.06701 0.00003 0.00002 0.00002 0.00004 2.06705 R47 2.06114 0.00003 0.00006 -0.00001 0.00005 2.06119 A1 1.93544 0.00004 0.00028 -0.00007 0.00021 1.93565 A2 1.94741 0.00003 0.00017 0.00002 0.00020 1.94760 A3 1.93287 0.00001 0.00010 -0.00001 0.00009 1.93296 A4 1.86041 -0.00004 0.00002 -0.00013 -0.00011 1.86030 A5 1.90180 -0.00003 -0.00026 0.00005 -0.00021 1.90159 A6 1.88347 -0.00002 -0.00034 0.00014 -0.00020 1.88327 A7 2.09943 0.00002 -0.00012 0.00008 -0.00004 2.09939 A8 2.10722 -0.00007 0.00005 -0.00010 -0.00004 2.10718 A9 2.07639 0.00004 0.00006 0.00002 0.00008 2.07647 A10 2.09936 0.00002 0.00000 -0.00004 -0.00004 2.09933 A11 2.03604 0.00009 -0.00034 0.00019 -0.00015 2.03589 A12 2.14458 -0.00010 0.00034 -0.00015 0.00019 2.14477 A13 2.06412 -0.00001 -0.00019 0.00008 -0.00012 2.06400 A14 2.14443 -0.00014 0.00020 -0.00008 0.00012 2.14455 A15 2.07347 0.00015 -0.00002 0.00001 0.00000 2.07347 A16 2.13952 -0.00004 0.00011 0.00000 0.00010 2.13963 A17 2.06423 0.00009 0.00002 0.00011 0.00013 2.06436 A18 2.07939 -0.00004 -0.00013 -0.00011 -0.00024 2.07916 A19 2.05616 0.00002 0.00014 -0.00009 0.00004 2.05621 A20 2.11520 -0.00008 0.00072 0.00003 0.00075 2.11595 A21 2.11181 0.00005 -0.00085 0.00006 -0.00079 2.11102 A22 2.12951 -0.00003 -0.00013 0.00005 -0.00009 2.12942 A23 2.07154 -0.00005 -0.00010 -0.00006 -0.00015 2.07139 A24 2.08201 0.00008 0.00022 0.00001 0.00024 2.08225 A25 1.94532 -0.00001 0.00029 -0.00021 0.00008 1.94540 A26 1.94442 -0.00003 -0.00004 0.00000 -0.00003 1.94439 A27 1.93881 -0.00007 -0.00046 0.00022 -0.00024 1.93857 A28 1.88622 0.00002 0.00026 -0.00013 0.00013 1.88636 A29 1.87348 0.00004 0.00027 0.00023 0.00050 1.87399 A30 1.87225 0.00006 -0.00032 -0.00012 -0.00043 1.87182 A31 1.96069 0.00002 -0.00020 0.00001 -0.00019 1.96050 A32 1.95340 0.00001 0.00039 -0.00001 0.00038 1.95379 A33 1.91965 0.00002 0.00008 0.00003 0.00011 1.91976 A34 1.87092 -0.00001 -0.00012 0.00005 -0.00007 1.87085 A35 1.87062 -0.00002 -0.00019 -0.00002 -0.00021 1.87041 A36 1.88489 -0.00001 0.00003 -0.00007 -0.00004 1.88485 A37 2.11711 -0.00006 0.00027 -0.00011 0.00015 2.11726 A38 2.09412 0.00001 -0.00007 0.00004 -0.00003 2.09409 A39 2.16319 -0.00003 0.00000 -0.00005 -0.00005 2.16314 A40 2.02563 0.00002 0.00007 0.00005 0.00012 2.02575 A41 2.09415 0.00001 0.00005 0.00002 0.00007 2.09422 A42 2.02581 -0.00001 -0.00002 -0.00004 -0.00007 2.02575 A43 2.16303 0.00000 -0.00003 0.00001 -0.00002 2.16301 A44 2.11771 -0.00002 0.00007 0.00000 0.00008 2.11778 A45 2.03553 0.00010 0.00003 -0.00018 -0.00015 2.03538 A46 2.14537 -0.00010 -0.00001 0.00018 0.00017 2.14555 A47 2.09912 0.00000 -0.00001 -0.00001 -0.00002 2.09910 A48 2.07708 0.00000 -0.00012 0.00001 -0.00011 2.07697 A49 2.09930 -0.00001 0.00004 -0.00011 -0.00006 2.09924 A50 2.10665 0.00001 0.00007 0.00010 0.00017 2.10682 A51 2.12905 0.00000 0.00008 0.00000 0.00008 2.12913 A52 2.07029 0.00006 -0.00012 0.00014 0.00002 2.07031 A53 2.08374 -0.00006 0.00004 -0.00014 -0.00011 2.08363 A54 2.05619 0.00001 -0.00001 0.00003 0.00001 2.05620 A55 2.10999 -0.00013 -0.00030 -0.00005 -0.00035 2.10964 A56 2.11701 0.00012 0.00031 0.00002 0.00033 2.11734 A57 2.13997 -0.00002 -0.00004 -0.00004 -0.00008 2.13989 A58 2.07781 0.00005 -0.00001 0.00013 0.00011 2.07792 A59 2.06536 -0.00003 0.00005 -0.00008 -0.00003 2.06533 A60 2.06371 0.00001 0.00009 0.00002 0.00011 2.06382 A61 2.14499 -0.00004 -0.00005 0.00020 0.00015 2.14513 A62 2.07334 0.00003 -0.00005 -0.00022 -0.00027 2.07307 A63 1.95405 -0.00001 -0.00007 -0.00002 -0.00009 1.95396 A64 1.91994 -0.00002 -0.00020 0.00000 -0.00020 1.91974 A65 1.96092 -0.00001 -0.00022 0.00007 -0.00015 1.96077 A66 1.88436 0.00002 -0.00003 0.00006 0.00003 1.88439 A67 1.87087 0.00001 0.00016 0.00003 0.00019 1.87106 A68 1.86994 0.00002 0.00039 -0.00015 0.00024 1.87019 A69 1.94464 -0.00002 -0.00005 -0.00003 -0.00009 1.94455 A70 1.94003 -0.00003 -0.00001 -0.00004 -0.00004 1.93999 A71 1.94357 0.00003 0.00009 0.00002 0.00012 1.94369 A72 1.87021 0.00001 0.00032 -0.00013 0.00019 1.87039 A73 1.88467 0.00000 -0.00017 0.00008 -0.00008 1.88459 A74 1.87744 0.00000 -0.00018 0.00009 -0.00009 1.87735 A75 1.93546 0.00002 0.00006 0.00004 0.00010 1.93555 A76 1.94784 0.00000 0.00013 -0.00003 0.00010 1.94794 A77 1.93262 0.00003 0.00016 0.00000 0.00015 1.93277 A78 1.86002 -0.00001 -0.00017 0.00000 -0.00017 1.85985 A79 1.90147 -0.00002 -0.00011 0.00001 -0.00009 1.90138 A80 1.88398 -0.00002 -0.00009 -0.00002 -0.00011 1.88387 D1 -0.85966 0.00000 -0.00065 -0.00037 -0.00102 -0.86068 D2 2.30069 -0.00001 -0.00067 -0.00042 -0.00109 2.29960 D3 1.21143 -0.00001 -0.00033 -0.00057 -0.00089 1.21054 D4 -1.91141 -0.00001 -0.00035 -0.00062 -0.00096 -1.91237 D5 -2.97329 0.00000 -0.00058 -0.00038 -0.00096 -2.97425 D6 0.18706 -0.00001 -0.00060 -0.00043 -0.00103 0.18603 D7 3.10642 -0.00001 -0.00036 0.00009 -0.00027 3.10615 D8 0.04830 0.00000 -0.00041 0.00006 -0.00034 0.04796 D9 -0.05360 0.00000 -0.00034 0.00014 -0.00020 -0.05380 D10 -3.11171 0.00001 -0.00039 0.00012 -0.00027 -3.11199 D11 -3.12624 0.00001 0.00011 0.00017 0.00028 -3.12595 D12 -0.00186 0.00001 -0.00024 0.00027 0.00003 -0.00182 D13 0.03387 0.00000 0.00010 0.00012 0.00021 0.03408 D14 -3.12494 0.00001 -0.00026 0.00022 -0.00004 -3.12498 D15 0.03079 0.00000 0.00023 -0.00023 0.00001 0.03080 D16 -3.05825 0.00000 0.00042 -0.00044 -0.00002 -3.05827 D17 3.08354 0.00000 0.00025 -0.00018 0.00007 3.08361 D18 -0.00550 0.00000 0.00044 -0.00039 0.00005 -0.00546 D19 -2.24944 -0.00001 -0.00200 -0.00086 -0.00286 -2.25230 D20 0.97799 -0.00001 -0.00203 -0.00090 -0.00292 0.97507 D21 0.01298 0.00000 0.00012 0.00006 0.00018 0.01316 D22 -3.11843 0.00001 0.00049 -0.00015 0.00034 -3.11809 D23 3.10421 -0.00001 -0.00005 0.00026 0.00021 3.10441 D24 -0.02720 0.00000 0.00032 0.00005 0.00037 -0.02683 D25 -1.49712 0.00000 -0.00506 -0.00042 -0.00548 -1.50260 D26 0.60877 0.00000 -0.00508 -0.00035 -0.00543 0.60333 D27 2.70404 0.00000 -0.00474 -0.00042 -0.00516 2.69888 D28 1.69729 0.00000 -0.00487 -0.00063 -0.00550 1.69179 D29 -2.48001 0.00001 -0.00489 -0.00057 -0.00545 -2.48546 D30 -0.38474 0.00001 -0.00455 -0.00064 -0.00518 -0.38992 D31 -0.03251 0.00000 -0.00036 0.00019 -0.00017 -0.03268 D32 3.10349 0.00002 -0.00008 0.00049 0.00041 3.10391 D33 3.09881 -0.00001 -0.00073 0.00040 -0.00033 3.09848 D34 -0.04837 0.00001 -0.00046 0.00071 0.00025 -0.04812 D35 0.00843 0.00000 0.00024 -0.00028 -0.00003 0.00840 D36 -3.11585 0.00000 0.00060 -0.00038 0.00022 -3.11562 D37 -3.12758 -0.00002 -0.00004 -0.00058 -0.00062 -3.12820 D38 0.03133 -0.00002 0.00032 -0.00069 -0.00037 0.03096 D39 0.49960 -0.00003 -0.03106 -0.01193 -0.04299 0.45662 D40 2.60807 -0.00003 -0.03055 -0.01224 -0.04279 2.56528 D41 -1.58883 -0.00003 -0.03128 -0.01223 -0.04352 -1.63235 D42 -2.64776 -0.00001 -0.03077 -0.01162 -0.04238 -2.69014 D43 -0.53929 -0.00001 -0.03026 -0.01192 -0.04218 -0.58148 D44 1.54699 -0.00001 -0.03099 -0.01192 -0.04291 1.50408 D45 -3.11832 0.00003 0.00011 0.00104 0.00115 -3.11717 D46 0.04795 -0.00006 0.00003 -0.00056 -0.00053 0.04741 D47 3.13371 -0.00003 0.00059 -0.00020 0.00039 3.13410 D48 -0.02812 -0.00006 0.00043 -0.00073 -0.00030 -0.02843 D49 -0.03066 0.00006 0.00066 0.00128 0.00194 -0.02872 D50 3.09069 0.00003 0.00050 0.00075 0.00125 3.09193 D51 -3.11671 -0.00002 0.00006 0.00002 0.00008 -3.11663 D52 0.04680 0.00001 0.00024 0.00059 0.00083 0.04763 D53 -2.25629 0.00001 -0.00034 0.00189 0.00156 -2.25473 D54 0.97053 0.00000 -0.00056 0.00204 0.00148 0.97201 D55 -3.11152 -0.00001 -0.00024 0.00010 -0.00014 -3.11166 D56 0.04852 0.00000 -0.00014 0.00017 0.00002 0.04855 D57 -0.05276 0.00000 -0.00002 -0.00003 -0.00005 -0.05281 D58 3.10729 0.00001 0.00008 0.00004 0.00011 3.10740 D59 3.08345 0.00001 0.00015 -0.00010 0.00005 3.08350 D60 -0.00613 0.00001 0.00024 0.00010 0.00035 -0.00579 D61 0.03008 -0.00001 -0.00009 0.00006 -0.00003 0.03005 D62 -3.05951 -0.00001 0.00000 0.00026 0.00027 -3.05924 D63 0.03435 0.00000 0.00007 0.00002 0.00009 0.03444 D64 -3.12384 0.00001 0.00013 0.00001 0.00014 -3.12370 D65 -3.12578 0.00000 -0.00002 -0.00005 -0.00007 -3.12585 D66 -0.00079 0.00000 0.00004 -0.00006 -0.00002 -0.00081 D67 -0.87019 0.00001 -0.00034 0.00012 -0.00022 -0.87041 D68 1.20070 0.00000 -0.00043 0.00013 -0.00030 1.20040 D69 -2.98325 0.00000 -0.00035 0.00007 -0.00027 -2.98352 D70 2.29017 0.00001 -0.00024 0.00019 -0.00005 2.29012 D71 -1.92212 0.00001 -0.00033 0.00019 -0.00014 -1.92225 D72 0.17712 0.00000 -0.00025 0.00014 -0.00011 0.17701 D73 0.00656 0.00000 -0.00002 -0.00003 -0.00005 0.00650 D74 -3.13824 0.00000 -0.00011 0.00000 -0.00011 -3.13835 D75 -3.11831 -0.00001 -0.00008 -0.00003 -0.00011 -3.11841 D76 0.02008 -0.00001 -0.00016 0.00000 -0.00016 0.01991 D77 -0.03048 0.00000 -0.00010 0.00007 -0.00003 -0.03051 D78 3.10110 0.00000 0.00001 -0.00002 -0.00002 3.10108 D79 3.11433 0.00000 -0.00001 0.00004 0.00003 3.11436 D80 -0.03727 0.00000 0.00009 -0.00005 0.00004 -0.03723 D81 -0.80447 0.00001 -0.00037 0.00002 -0.00034 -0.80481 D82 1.28020 -0.00001 -0.00001 -0.00019 -0.00019 1.28000 D83 -2.90989 0.00000 -0.00018 -0.00008 -0.00026 -2.91015 D84 2.33380 0.00001 -0.00045 0.00005 -0.00040 2.33340 D85 -1.86472 -0.00001 -0.00010 -0.00016 -0.00025 -1.86497 D86 0.22838 0.00000 -0.00027 -0.00004 -0.00031 0.22806 D87 0.01222 0.00001 0.00015 -0.00008 0.00007 0.01229 D88 3.10398 0.00000 0.00006 -0.00026 -0.00020 3.10378 D89 -3.11943 0.00000 0.00005 0.00001 0.00006 -3.11937 D90 -0.02767 0.00000 -0.00004 -0.00017 -0.00021 -0.02788 D91 0.60111 0.00000 -0.00097 0.00009 -0.00087 0.60023 D92 2.69633 0.00001 -0.00119 0.00016 -0.00103 2.69530 D93 -1.50534 0.00001 -0.00097 0.00002 -0.00095 -1.50629 D94 -2.48820 0.00001 -0.00088 0.00029 -0.00059 -2.48879 D95 -0.39298 0.00001 -0.00110 0.00035 -0.00074 -0.39373 D96 1.68854 0.00001 -0.00088 0.00021 -0.00067 1.68787 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.073619 0.001800 NO RMS Displacement 0.009702 0.001200 NO Predicted change in Energy=-3.081801D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003256 0.010075 -0.001784 2 6 0 -0.003251 0.006173 1.504097 3 6 0 1.214780 0.001193 2.215455 4 6 0 1.215188 0.040639 3.623276 5 6 0 -0.014097 0.046432 4.284623 6 6 0 -1.228534 -0.000512 3.608739 7 6 0 -1.197139 -0.014898 2.213930 8 1 0 -2.131610 -0.026781 1.661514 9 6 0 -2.537987 -0.041290 4.355519 10 1 0 -2.449367 0.416593 5.342469 11 1 0 -3.325107 0.481910 3.808646 12 1 0 -2.875332 -1.072587 4.502674 13 1 0 -0.014526 0.099295 5.369093 14 6 0 2.482469 0.143356 4.440841 15 1 0 2.931429 -0.834302 4.635750 16 1 0 3.239586 0.752835 3.944675 17 1 0 2.266001 0.597059 5.409055 18 7 0 2.394991 0.060516 1.448113 19 6 0 3.341675 -0.772770 1.624580 20 6 0 4.566632 -0.665691 0.832846 21 7 0 5.516648 -1.493902 1.014915 22 6 0 6.720341 -1.399138 0.289451 23 6 0 7.169424 -2.575527 -0.346227 24 6 0 8.369418 -2.547245 -1.045126 25 6 0 9.163962 -1.401672 -1.103680 26 6 0 8.721901 -0.270227 -0.426903 27 6 0 7.511336 -0.233956 0.267382 28 6 0 7.138428 1.025914 1.014390 29 1 0 6.633034 0.807151 1.956504 30 1 0 8.035113 1.605031 1.240048 31 1 0 6.474692 1.672316 0.433848 32 1 0 9.342566 0.620445 -0.427238 33 6 0 10.460372 -1.397803 -1.873399 34 1 0 11.056064 -2.287797 -1.656096 35 1 0 10.278874 -1.386181 -2.952657 36 1 0 11.063723 -0.521334 -1.631481 37 1 0 8.700862 -3.451597 -1.546181 38 6 0 6.344289 -3.833919 -0.285285 39 1 0 6.048681 -4.056614 0.742319 40 1 0 5.419713 -3.737683 -0.861803 41 1 0 6.902542 -4.681575 -0.684700 42 1 0 4.589816 0.136523 0.089060 43 1 0 3.299160 -1.604346 2.334508 44 1 0 0.663816 0.782959 -0.389451 45 1 0 0.352864 -0.941693 -0.406768 46 1 0 -1.008630 0.183574 -0.387809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505886 0.000000 3 C 2.529790 1.410550 0.000000 4 C 3.824474 2.444729 1.408374 0.000000 5 C 4.286575 2.780839 2.406998 1.395906 0.000000 6 C 3.812780 2.435340 2.812654 2.444112 1.390641 7 C 2.517016 1.389128 2.411973 2.794398 2.385606 8 H 2.701446 2.134428 3.392043 3.879963 3.371932 9 C 5.041190 3.815462 4.320294 3.824816 2.526409 10 H 5.891499 4.570014 4.834950 4.065210 2.680784 11 H 5.077076 4.070873 4.835278 4.565453 3.373275 12 H 5.450791 4.289993 4.807638 4.329545 3.080002 13 H 5.371629 3.866134 3.386185 2.136238 1.085758 14 C 5.092495 3.849946 2.565070 1.511609 2.503325 15 H 5.552663 4.373327 3.082655 2.176260 3.094366 16 H 5.161614 4.126732 2.766769 2.169956 3.346793 17 H 5.896715 4.554926 3.414557 2.145418 2.601227 18 N 2.802915 2.399510 1.408982 2.474603 3.721517 19 C 3.800851 3.436538 2.339195 3.029582 4.359830 20 C 4.694373 4.667527 3.686632 4.417870 5.779702 21 N 5.810763 5.740976 4.709849 5.259366 6.607023 22 C 6.875860 6.975453 5.998469 6.595003 7.962645 23 C 7.632255 7.844497 6.975636 7.619331 8.939934 24 C 8.816469 9.117021 8.265276 8.926037 10.267264 25 C 9.340507 9.634329 8.727782 9.359881 10.740929 26 C 8.740003 8.940549 7.963203 8.535299 9.930579 27 C 7.523370 7.619458 6.595219 7.139952 8.535161 28 C 7.284792 7.230717 6.130434 6.546895 7.925429 29 H 6.964952 6.699739 5.483986 5.720028 7.084008 30 H 8.288631 8.200082 7.073942 7.391784 8.745767 31 H 6.701987 6.773862 5.799436 6.363741 7.718571 32 H 9.375390 9.563036 8.569026 9.099291 10.491818 33 C 10.722526 11.084494 10.205728 10.851542 12.236075 34 H 11.416020 11.728493 10.820317 11.407726 12.778467 35 H 10.787928 11.292626 10.525778 11.288451 12.663959 36 H 11.198943 11.514687 10.586484 11.176848 12.571425 37 H 9.493682 9.849972 9.061628 9.744451 11.053732 38 C 7.426169 7.631477 6.875583 7.523079 8.739007 39 H 7.329228 7.328875 6.480936 6.960607 8.132661 40 H 6.647850 7.001605 6.413281 7.215932 8.386388 41 H 8.376634 8.628776 7.917693 8.555931 9.741053 42 H 4.595710 4.807867 3.991333 4.887534 6.229516 43 H 4.355521 3.766865 2.633737 2.951244 4.183980 44 H 1.092071 2.152649 2.774934 4.117891 4.780063 45 H 1.093936 2.162561 2.916846 4.236725 4.808347 46 H 1.090823 2.149782 3.428381 4.588529 4.779071 6 7 8 9 10 6 C 0.000000 7 C 1.395236 0.000000 8 H 2.146607 1.085607 0.000000 9 C 1.507983 2.526851 2.724522 0.000000 10 H 2.161072 3.397354 3.721153 1.091595 0.000000 11 H 2.160628 2.705214 2.508660 1.091955 1.767427 12 H 2.158797 3.028760 3.117535 1.095002 1.761919 13 H 2.140706 3.371448 4.271309 2.723040 2.455573 14 C 3.805868 4.303915 5.389186 5.024575 5.021015 15 H 4.365232 4.856099 5.927270 5.533706 5.569305 16 H 4.543620 4.823839 5.888156 5.846347 5.867800 17 H 3.976180 4.751489 5.811388 4.959408 4.719290 18 N 4.219237 3.673630 4.532469 5.726923 6.225801 19 C 5.041833 4.639238 5.524012 6.524072 6.983799 20 C 6.460030 5.962548 6.779480 7.954541 8.410249 21 N 7.379405 6.978541 7.814499 8.840072 9.264725 22 C 8.726881 8.264759 9.062172 10.202613 10.626073 23 C 9.633180 9.116502 9.850704 11.079829 11.568716 24 C 10.966540 10.418889 11.133294 12.426515 12.908595 25 C 11.496700 10.967319 11.710105 12.984186 13.406279 26 C 10.741057 10.267743 11.055291 12.235565 12.591847 27 C 9.359727 8.926062 9.745406 10.850755 11.198006 28 C 8.819879 8.485509 9.352035 10.292477 10.537047 29 H 8.073813 7.877413 8.809169 9.517497 9.700892 30 H 9.695546 9.423751 10.305469 11.144818 11.321067 31 H 8.498116 8.054339 8.857908 9.977191 10.262077 32 H 11.332380 10.884154 11.680689 12.824203 13.129385 33 C 12.986022 12.430456 13.150412 14.477461 14.900407 34 H 13.559554 13.049297 13.785263 15.032782 15.449605 35 H 13.318876 12.659894 13.310097 14.815199 15.299256 36 H 13.372761 12.859720 13.609013 14.868798 15.235462 37 H 11.707950 11.131925 11.805132 13.144276 13.665431 38 C 9.338419 8.814995 9.493429 10.715219 11.272393 39 H 8.810572 8.426328 9.165241 10.144403 10.648370 40 H 8.840327 8.191581 8.784100 10.208269 10.847738 41 H 10.317963 9.786969 10.430136 11.664461 12.238312 42 H 6.801479 6.166592 6.904843 8.309023 8.787880 43 H 4.969503 4.770492 5.695165 6.371807 6.795410 44 H 4.492253 3.298079 3.560413 5.783224 6.533073 45 H 4.417118 3.182690 3.359682 5.643326 6.538437 46 H 4.006824 2.616099 2.346286 4.988853 5.913214 11 12 13 14 15 11 H 0.000000 12 H 1.760804 0.000000 13 H 3.679855 3.210638 0.000000 14 C 5.851686 5.494394 2.664315 0.000000 15 H 6.446763 5.813171 3.176169 1.093330 0.000000 16 H 6.571689 6.405915 3.611831 1.091271 1.758280 17 H 5.816791 5.481108 2.334560 1.090937 1.757723 18 N 6.202355 6.196012 4.602321 2.995151 3.354026 19 C 7.126735 6.857440 5.103524 3.083642 3.039611 20 C 8.511869 8.307588 6.492284 4.244516 4.142994 21 N 9.480792 9.097654 7.217412 4.860435 4.497652 22 C 10.808983 10.484981 8.567759 6.129673 5.793549 23 C 11.693848 11.254679 9.561836 7.230207 6.768498 24 C 13.019094 12.625257 10.882872 8.484771 8.048494 25 C 13.551962 13.284731 11.331122 8.818796 8.491609 26 C 12.792028 12.626968 10.490723 7.924424 7.712211 27 C 11.422851 11.248283 9.098193 6.545963 6.357563 28 C 10.843864 10.809589 8.425367 5.847857 5.854357 29 H 10.134140 10.021248 7.505789 4.882596 4.855369 30 H 11.701013 11.698383 9.171311 6.573692 6.597630 31 H 10.432756 10.559961 8.303071 5.859314 6.041012 32 H 13.357838 13.283351 11.019265 8.425362 8.297759 33 C 15.028586 14.785163 12.822577 10.290371 9.968527 34 H 15.631787 15.280411 13.327019 10.797670 10.378327 35 H 15.305989 15.123275 13.319619 10.852983 10.577024 36 H 15.415574 15.239061 13.119483 10.533415 10.271823 37 H 13.739381 13.276167 11.678521 9.350751 8.851715 38 C 11.352703 10.749461 9.374256 7.284822 6.697902 39 H 10.856724 10.133247 8.685683 6.636014 5.937959 40 H 10.774504 10.231721 9.114681 7.197770 6.696586 41 H 12.306768 11.642184 10.361031 8.311930 7.673229 42 H 8.752178 8.756162 7.005719 4.835179 4.936105 43 H 7.099751 6.565673 4.805374 2.856236 2.454365 44 H 5.798807 6.316764 5.838525 5.200799 5.745454 45 H 5.772680 5.877159 5.880408 5.404800 5.664584 46 H 4.802635 5.383246 5.842710 5.958627 6.465004 16 17 18 19 20 16 H 0.000000 17 H 1.765372 0.000000 18 N 2.724971 3.999196 0.000000 19 C 2.778622 4.166024 1.273467 0.000000 20 C 3.668344 5.275332 2.371067 1.462474 0.000000 21 N 4.337780 5.852118 3.514061 2.371125 1.273426 22 C 5.487013 7.073633 4.709750 3.686502 2.339164 23 C 6.703243 8.199520 5.741393 4.667513 3.436890 24 C 7.880598 9.423099 6.979287 5.962742 4.639850 25 C 8.076263 9.694972 7.380285 6.460491 5.042543 26 C 7.086122 8.745812 6.607183 5.779962 4.360002 27 C 5.722245 7.391950 5.259071 4.417962 3.029427 28 C 4.884886 6.575526 4.860073 4.245343 3.083605 29 H 3.933353 5.570926 4.333236 3.665975 2.775228 30 H 5.571205 7.188829 5.851478 5.275430 4.165615 31 H 4.861817 6.604690 4.502288 4.148745 3.044039 32 H 7.508496 9.172819 7.217982 6.493204 5.104067 33 C 9.519190 11.142769 8.843614 7.956279 6.526555 34 H 10.085207 11.640616 9.495519 8.518799 7.137141 35 H 10.084650 11.749791 9.144142 8.333793 6.890490 36 H 9.691963 11.323420 9.217883 8.384223 6.950248 37 H 8.812054 10.304094 7.814394 6.778697 5.523848 38 C 6.969222 8.288033 5.811045 4.694029 3.801046 39 H 6.424710 7.598931 5.549627 4.346251 3.701759 40 H 6.929642 8.249820 5.376893 4.392158 3.610639 41 H 8.023788 9.300287 6.881449 5.769862 4.887407 42 H 4.131432 5.823620 2.582646 2.177726 1.094213 43 H 2.855257 3.920005 2.091646 1.094223 2.177739 44 H 5.041840 6.018657 2.625935 3.694258 4.338729 45 H 5.489959 6.312816 2.935182 3.617720 4.400985 46 H 6.094408 6.670667 3.869158 4.887684 5.770164 21 22 23 24 25 21 N 0.000000 22 C 1.408600 0.000000 23 C 2.398810 1.410551 0.000000 24 C 3.673091 2.412198 1.388973 0.000000 25 C 4.218986 2.812846 2.435128 1.395373 0.000000 26 C 3.721540 2.407040 2.780485 2.385635 1.390544 27 C 2.474883 1.408478 2.444663 2.794689 2.444287 28 C 2.996605 2.565387 3.850015 4.303999 3.805546 29 H 2.725390 2.766659 4.127081 4.824603 4.544141 30 H 3.999591 3.414277 4.554421 4.751334 3.975880 31 H 3.358634 3.084644 4.374396 4.856135 4.364123 32 H 4.603032 3.386505 3.865662 3.370914 2.139726 33 C 5.726429 4.320388 3.814397 2.525735 1.507701 34 H 6.200781 4.834600 4.111510 2.767429 2.161118 35 H 6.199357 4.814000 4.228085 2.938157 2.159164 36 H 6.222487 4.829647 4.586628 3.421609 2.159320 37 H 4.531115 3.391843 2.133703 1.085709 2.147665 38 C 2.801997 2.529801 1.506026 2.516752 3.812631 39 H 2.631513 2.778199 2.152816 3.295296 4.490145 40 H 2.926776 2.913041 2.162848 3.186143 4.419825 41 H 3.869193 3.428784 2.149705 2.614766 4.005912 42 H 2.091533 2.633923 3.768165 4.772252 4.971064 43 H 2.582785 3.991096 4.807128 6.165914 6.801331 44 H 5.541329 6.473327 7.321491 8.420005 8.805408 45 H 5.384310 6.421740 7.009891 8.200637 8.850577 46 H 6.881920 7.918374 8.631045 9.789649 10.320227 26 27 28 29 30 26 C 0.000000 27 C 1.395999 0.000000 28 C 2.502937 1.511408 0.000000 29 H 3.347348 2.169897 1.091265 0.000000 30 H 2.601345 2.145296 1.091027 1.765148 0.000000 31 H 3.092623 2.176285 1.093349 1.758427 1.757669 32 H 1.085597 2.136796 2.664755 3.613675 2.336383 33 C 2.527065 3.825480 5.024842 5.846238 4.959077 34 H 3.321117 4.525828 5.784465 6.495597 5.715584 35 H 3.170009 4.399493 5.605182 6.496363 5.617881 36 H 2.645410 4.038282 4.980216 5.854017 4.683971 37 H 3.372587 3.880361 5.389418 5.889113 5.811693 38 C 4.286373 3.824549 5.092916 5.162221 5.896414 39 H 4.780157 4.120393 5.205157 5.046971 6.020620 40 H 4.807996 4.233916 5.400550 5.483659 6.308936 41 H 4.778757 4.588944 5.959697 6.097107 6.671491 42 H 4.183992 2.950311 2.853537 2.848127 3.918080 43 H 6.229878 4.888088 4.837453 4.131938 5.824705 44 H 8.126705 6.953710 6.629510 6.413709 7.593885 45 H 8.395955 7.224894 7.206598 6.934266 8.259223 46 H 9.741186 8.555316 8.309649 8.017461 9.298373 31 32 33 34 35 31 H 0.000000 32 H 3.173736 0.000000 33 C 5.534859 2.722902 0.000000 34 H 6.406195 3.592219 1.092775 0.000000 35 H 5.940928 3.358715 1.094475 1.760115 0.000000 36 H 5.489708 2.390867 1.091218 1.766651 1.763365 37 H 5.927127 4.271457 2.724154 2.629351 2.955375 38 C 5.554528 5.371329 5.039733 5.144943 5.346706 39 H 5.753023 5.838871 5.777047 5.827091 6.219212 40 H 5.662136 5.879702 5.648593 5.873799 5.789014 41 H 6.465767 5.842210 4.985410 4.891373 5.234775 42 H 2.455666 4.805140 6.377212 7.122869 6.628428 43 H 4.942977 7.007116 8.308555 8.749947 8.758888 44 H 5.935913 8.680354 10.145459 10.910213 10.184525 45 H 6.709431 9.124442 10.223540 10.859618 10.256940 46 H 7.674085 10.360486 11.672435 12.380350 11.681196 36 37 38 39 40 36 H 0.000000 37 H 3.765214 0.000000 38 C 5.921024 2.699902 0.000000 39 H 6.579041 3.554904 1.092221 0.000000 40 H 6.541571 3.363950 1.093835 1.752291 0.000000 41 H 5.959818 2.342851 1.090734 1.776525 1.766657 42 H 6.730863 5.696431 4.356917 4.487475 4.074597 43 H 8.785808 6.902932 4.594248 4.013545 4.389108 44 H 10.554710 9.157707 7.320805 7.327970 6.578593 45 H 10.788843 8.791300 6.654089 6.592835 5.804962 46 H 12.156699 10.432187 8.379509 8.310356 7.544834 41 42 43 44 45 41 H 0.000000 42 H 5.400137 0.000000 43 H 5.618658 3.120649 0.000000 44 H 8.298796 4.007534 4.479310 0.000000 45 H 7.547334 4.400019 4.078525 1.752546 0.000000 46 H 9.292172 5.618916 5.400437 1.776609 1.766423 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.234540 -2.019185 1.829033 2 6 0 3.816477 -0.978648 0.909075 3 6 0 2.983044 -0.007487 0.315872 4 6 0 3.533266 0.991456 -0.510496 5 6 0 4.908075 0.966997 -0.751029 6 6 0 5.744075 -0.009508 -0.220534 7 6 0 5.173767 -0.971744 0.613452 8 1 0 5.808213 -1.730908 1.060320 9 6 0 7.217775 -0.034594 -0.539264 10 1 0 7.588519 0.960237 -0.793116 11 1 0 7.801627 -0.408795 0.304216 12 1 0 7.424867 -0.688334 -1.392941 13 1 0 5.336012 1.749769 -1.369904 14 6 0 2.712483 2.120624 -1.090373 15 1 0 2.231014 1.843168 -2.031954 16 1 0 1.924498 2.444079 -0.408223 17 1 0 3.352836 2.979349 -1.296973 18 7 0 1.621759 -0.036542 0.678210 19 6 0 0.702383 -0.042894 -0.202940 20 6 0 -0.701782 -0.042336 0.205897 21 7 0 -1.621251 -0.040428 -0.675118 22 6 0 -2.982310 -0.009813 -0.313546 23 6 0 -3.815384 -0.982355 -0.904986 24 6 0 -5.172902 -0.974921 -0.611159 25 6 0 -5.744204 -0.010122 0.219410 26 6 0 -4.908446 0.966539 0.749742 27 6 0 -3.533292 0.990682 0.510614 28 6 0 -2.713755 2.120813 1.089852 29 1 0 -1.922859 2.441471 0.409762 30 1 0 -3.354065 2.981016 1.290834 31 1 0 -2.236436 1.846412 2.034459 32 1 0 -5.337798 1.749109 1.367612 33 6 0 -7.220522 -0.028350 0.524885 34 1 0 -7.813471 -0.179393 -0.380519 35 1 0 -7.471176 -0.840522 1.214394 36 1 0 -7.542571 0.906577 0.986353 37 1 0 -5.805575 -1.736588 -1.056527 38 6 0 -3.232471 -2.025668 -1.821405 39 1 0 -2.599914 -1.565243 -2.583524 40 1 0 -2.599926 -2.732372 -1.276491 41 1 0 -4.023507 -2.593071 -2.313357 42 1 0 -0.888730 -0.064215 1.283800 43 1 0 0.889355 -0.069821 -1.280734 44 1 0 2.595251 -1.557589 2.584584 45 1 0 2.609385 -2.733175 1.284887 46 1 0 4.026004 -2.579284 2.328802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8163340 0.0927056 0.0902516 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.6321934382 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.49D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000196 -0.000018 -0.000042 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338474776 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098891 -0.000028781 0.000030370 2 6 0.000412243 -0.000008053 0.000116647 3 6 -0.000196551 -0.000048612 -0.000400671 4 6 -0.000159166 0.000017245 0.000270918 5 6 0.000392227 0.000052512 0.000163321 6 6 -0.000385946 -0.000090901 -0.000361540 7 6 -0.000196266 0.000040141 0.000323305 8 1 0.000029788 -0.000028795 -0.000035020 9 6 0.000108481 -0.000037602 0.000038870 10 1 0.000023473 -0.000001576 -0.000040233 11 1 0.000009347 0.000046646 -0.000013152 12 1 0.000050152 0.000053190 -0.000034683 13 1 -0.000048115 -0.000014968 -0.000058424 14 6 0.000006484 -0.000029723 -0.000113416 15 1 0.000003786 0.000011520 0.000007283 16 1 -0.000013847 0.000018320 0.000013504 17 1 0.000001395 0.000001261 0.000031986 18 7 0.000073714 -0.000022651 0.000115273 19 6 -0.000115709 0.000034243 -0.000066195 20 6 0.000049469 -0.000020836 -0.000029292 21 7 -0.000098858 0.000109151 0.000138568 22 6 0.000179455 0.000274633 -0.000017192 23 6 0.000216986 -0.000139252 -0.000197338 24 6 -0.000238615 -0.000137172 0.000105347 25 6 0.000020284 0.000221927 0.000054514 26 6 0.000254913 -0.000131966 -0.000177351 27 6 -0.000311260 -0.000226959 0.000104145 28 6 -0.000061693 0.000034052 0.000056698 29 1 -0.000003048 -0.000006913 -0.000008583 30 1 -0.000007800 0.000004629 -0.000020952 31 1 -0.000011908 -0.000007609 0.000009058 32 1 -0.000045110 -0.000010117 0.000019238 33 6 0.000037305 0.000030666 0.000030102 34 1 -0.000004914 -0.000015293 -0.000004414 35 1 -0.000013219 -0.000017392 -0.000016163 36 1 -0.000018336 -0.000042832 -0.000006184 37 1 0.000043394 0.000018485 -0.000029361 38 6 0.000048842 0.000058177 0.000045182 39 1 -0.000004951 -0.000000757 -0.000013546 40 1 -0.000014679 -0.000002490 -0.000020866 41 1 -0.000002987 -0.000020172 -0.000006117 42 1 0.000014026 0.000020953 -0.000002547 43 1 -0.000003306 0.000004205 0.000031418 44 1 0.000032093 0.000022625 -0.000034072 45 1 0.000026861 0.000016411 -0.000010443 46 1 0.000020451 0.000000430 0.000012009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412243 RMS 0.000117556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330990 RMS 0.000060606 Search for a local minimum. Step number 9 out of a maximum of 100 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 1 2 3 4 5 6 7 8 9 DE= -4.30D-06 DEPred=-3.08D-07 R= 1.40D+01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 6.1208D-01 3.1763D-01 Trust test= 1.40D+01 RLast= 1.06D-01 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00572 0.00660 0.00663 0.00725 Eigenvalues --- 0.00730 0.01266 0.01455 0.01483 0.01532 Eigenvalues --- 0.01544 0.01566 0.01578 0.01669 0.01817 Eigenvalues --- 0.01927 0.01956 0.02010 0.02034 0.02130 Eigenvalues --- 0.02136 0.02175 0.02187 0.02189 0.02202 Eigenvalues --- 0.02214 0.02240 0.02399 0.02948 0.03745 Eigenvalues --- 0.04832 0.06924 0.06961 0.07000 0.07076 Eigenvalues --- 0.07100 0.07136 0.07158 0.07174 0.07187 Eigenvalues --- 0.07199 0.07214 0.07223 0.14755 0.15990 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16011 0.16023 0.16052 Eigenvalues --- 0.16216 0.16659 0.21883 0.22005 0.22092 Eigenvalues --- 0.23453 0.23484 0.23545 0.24100 0.24916 Eigenvalues --- 0.24949 0.24967 0.24980 0.24994 0.24996 Eigenvalues --- 0.25002 0.25327 0.25689 0.28515 0.30409 Eigenvalues --- 0.30959 0.31079 0.31163 0.31509 0.31574 Eigenvalues --- 0.31709 0.32073 0.32665 0.33773 0.34136 Eigenvalues --- 0.34308 0.34328 0.34331 0.34357 0.34365 Eigenvalues --- 0.34389 0.34417 0.34481 0.34493 0.34537 Eigenvalues --- 0.34556 0.34599 0.34675 0.34744 0.34794 Eigenvalues --- 0.34913 0.35090 0.35244 0.35313 0.35967 Eigenvalues --- 0.36733 0.40170 0.41698 0.42587 0.42963 Eigenvalues --- 0.43848 0.44552 0.44874 0.45711 0.45922 Eigenvalues --- 0.46710 0.46825 0.46986 0.47528 0.60378 Eigenvalues --- 0.75596 0.77542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.19671203D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32495 0.55097 -2.42726 0.94616 0.60519 Iteration 1 RMS(Cart)= 0.00662308 RMS(Int)= 0.00008278 Iteration 2 RMS(Cart)= 0.00008589 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84571 0.00000 -0.00030 0.00020 -0.00010 2.84561 R2 2.06372 0.00005 0.00009 0.00004 0.00013 2.06384 R3 2.06724 0.00000 0.00001 -0.00001 0.00000 2.06724 R4 2.06136 -0.00002 0.00008 -0.00010 -0.00002 2.06133 R5 2.66555 -0.00029 -0.00048 -0.00001 -0.00049 2.66507 R6 2.62507 0.00016 0.00042 -0.00014 0.00028 2.62535 R7 2.66144 0.00015 0.00071 -0.00021 0.00050 2.66194 R8 2.66259 -0.00006 -0.00031 0.00001 -0.00030 2.66229 R9 2.63788 -0.00016 -0.00038 0.00009 -0.00029 2.63759 R10 2.85653 -0.00003 -0.00043 0.00021 -0.00022 2.85630 R11 2.62793 0.00025 0.00037 0.00004 0.00041 2.62834 R12 2.05178 -0.00006 -0.00010 -0.00005 -0.00015 2.05164 R13 2.63661 -0.00024 -0.00040 0.00002 -0.00039 2.63623 R14 2.84967 -0.00019 -0.00056 0.00005 -0.00051 2.84916 R15 2.05150 -0.00001 -0.00004 0.00004 0.00000 2.05150 R16 2.06282 -0.00003 -0.00038 0.00012 -0.00026 2.06256 R17 2.06350 0.00002 -0.00008 0.00027 0.00019 2.06369 R18 2.06925 -0.00007 -0.00025 0.00004 -0.00020 2.06905 R19 2.06609 -0.00001 0.00012 -0.00007 0.00005 2.06614 R20 2.06220 -0.00001 -0.00009 0.00002 -0.00007 2.06213 R21 2.06157 0.00003 0.00012 0.00000 0.00012 2.06169 R22 2.40650 -0.00011 -0.00004 -0.00004 -0.00008 2.40642 R23 2.76367 0.00002 -0.00005 0.00006 0.00001 2.76368 R24 2.06778 0.00002 0.00003 0.00000 0.00003 2.06781 R25 2.40643 -0.00003 0.00000 -0.00001 -0.00001 2.40641 R26 2.06776 0.00002 0.00002 0.00001 0.00003 2.06780 R27 2.66187 0.00010 0.00013 0.00013 0.00026 2.66213 R28 2.66555 0.00019 0.00068 -0.00005 0.00063 2.66618 R29 2.66164 -0.00033 -0.00084 -0.00004 -0.00088 2.66075 R30 2.62478 -0.00017 -0.00040 -0.00009 -0.00048 2.62430 R31 2.84598 -0.00004 -0.00043 0.00015 -0.00028 2.84570 R32 2.63687 0.00010 0.00035 0.00006 0.00041 2.63728 R33 2.05169 0.00001 0.00005 -0.00001 0.00004 2.05173 R34 2.62775 -0.00011 -0.00038 -0.00004 -0.00041 2.62733 R35 2.84914 0.00000 -0.00002 0.00002 0.00000 2.84914 R36 2.63806 0.00021 0.00050 0.00009 0.00059 2.63864 R37 2.05148 -0.00003 -0.00007 -0.00001 -0.00008 2.05140 R38 2.85615 0.00006 0.00050 -0.00017 0.00033 2.85648 R39 2.06219 0.00000 -0.00004 0.00001 -0.00003 2.06216 R40 2.06174 -0.00001 -0.00006 0.00002 -0.00004 2.06170 R41 2.06613 0.00000 -0.00017 0.00010 -0.00006 2.06607 R42 2.06505 0.00001 -0.00006 0.00006 0.00000 2.06504 R43 2.06826 0.00002 -0.00001 0.00004 0.00003 2.06829 R44 2.06210 -0.00005 -0.00001 -0.00007 -0.00008 2.06202 R45 2.06400 -0.00001 0.00003 -0.00004 -0.00001 2.06399 R46 2.06705 0.00002 0.00008 0.00001 0.00009 2.06713 R47 2.06119 0.00002 0.00007 -0.00001 0.00006 2.06125 A1 1.93565 0.00002 0.00030 -0.00014 0.00015 1.93580 A2 1.94760 0.00001 0.00030 -0.00009 0.00020 1.94780 A3 1.93296 -0.00001 0.00016 -0.00011 0.00005 1.93301 A4 1.86030 -0.00003 -0.00017 -0.00011 -0.00028 1.86002 A5 1.90159 0.00000 -0.00031 0.00017 -0.00015 1.90144 A6 1.88327 0.00001 -0.00030 0.00030 0.00000 1.88327 A7 2.09939 0.00001 0.00010 -0.00002 0.00008 2.09947 A8 2.10718 -0.00006 -0.00021 -0.00007 -0.00027 2.10690 A9 2.07647 0.00005 0.00011 0.00009 0.00020 2.07667 A10 2.09933 0.00000 -0.00001 -0.00008 -0.00009 2.09924 A11 2.03589 0.00005 0.00008 -0.00005 0.00003 2.03592 A12 2.14477 -0.00005 -0.00004 0.00008 0.00003 2.14480 A13 2.06400 0.00000 -0.00016 0.00011 -0.00005 2.06395 A14 2.14455 -0.00007 -0.00023 0.00013 -0.00010 2.14445 A15 2.07347 0.00007 0.00039 -0.00026 0.00013 2.07359 A16 2.13963 -0.00004 0.00009 -0.00009 0.00000 2.13963 A17 2.06436 0.00007 0.00031 0.00009 0.00041 2.06476 A18 2.07916 -0.00003 -0.00040 -0.00001 -0.00041 2.07875 A19 2.05621 0.00001 0.00007 -0.00002 0.00004 2.05625 A20 2.11595 -0.00010 0.00021 -0.00014 0.00007 2.11601 A21 2.11102 0.00009 -0.00027 0.00017 -0.00010 2.11092 A22 2.12942 -0.00002 -0.00010 -0.00001 -0.00011 2.12931 A23 2.07139 -0.00003 -0.00035 0.00002 -0.00033 2.07106 A24 2.08225 0.00006 0.00045 -0.00001 0.00044 2.08269 A25 1.94540 -0.00003 0.00019 -0.00039 -0.00020 1.94520 A26 1.94439 -0.00002 -0.00007 0.00000 -0.00007 1.94432 A27 1.93857 -0.00004 -0.00035 0.00023 -0.00012 1.93845 A28 1.88636 0.00001 0.00015 -0.00017 -0.00002 1.88634 A29 1.87399 0.00004 0.00017 0.00033 0.00049 1.87448 A30 1.87182 0.00004 -0.00007 0.00001 -0.00006 1.87176 A31 1.96050 0.00002 0.00002 0.00005 0.00007 1.96057 A32 1.95379 0.00000 0.00026 -0.00006 0.00020 1.95399 A33 1.91976 0.00001 0.00015 -0.00009 0.00006 1.91982 A34 1.87085 0.00000 -0.00011 0.00016 0.00005 1.87090 A35 1.87041 -0.00002 -0.00030 0.00004 -0.00027 1.87014 A36 1.88485 -0.00001 -0.00005 -0.00009 -0.00014 1.88470 A37 2.11726 -0.00002 0.00021 -0.00003 0.00019 2.11745 A38 2.09409 0.00000 -0.00004 0.00001 -0.00003 2.09405 A39 2.16314 -0.00001 -0.00005 -0.00002 -0.00007 2.16307 A40 2.02575 0.00001 0.00010 0.00000 0.00011 2.02586 A41 2.09422 0.00001 0.00006 0.00004 0.00010 2.09432 A42 2.02575 0.00000 -0.00003 0.00001 -0.00003 2.02572 A43 2.16301 -0.00001 -0.00004 -0.00003 -0.00006 2.16295 A44 2.11778 -0.00012 -0.00020 -0.00017 -0.00037 2.11742 A45 2.03538 0.00018 0.00003 0.00037 0.00039 2.03578 A46 2.14555 -0.00021 -0.00012 -0.00034 -0.00046 2.14509 A47 2.09910 0.00003 0.00009 0.00001 0.00010 2.09921 A48 2.07697 0.00000 -0.00022 0.00010 -0.00013 2.07685 A49 2.09924 0.00000 -0.00007 -0.00002 -0.00009 2.09915 A50 2.10682 0.00001 0.00029 -0.00008 0.00022 2.10704 A51 2.12913 -0.00001 0.00013 -0.00008 0.00005 2.12917 A52 2.07031 0.00006 0.00009 0.00024 0.00033 2.07064 A53 2.08363 -0.00005 -0.00022 -0.00016 -0.00038 2.08325 A54 2.05620 0.00000 0.00002 0.00002 0.00004 2.05624 A55 2.10964 -0.00008 -0.00054 0.00004 -0.00050 2.10914 A56 2.11734 0.00008 0.00052 -0.00006 0.00046 2.11780 A57 2.13989 -0.00002 -0.00016 0.00003 -0.00014 2.13976 A58 2.07792 0.00005 0.00024 0.00010 0.00034 2.07826 A59 2.06533 -0.00003 -0.00007 -0.00013 -0.00021 2.06512 A60 2.06382 0.00000 0.00016 -0.00007 0.00009 2.06392 A61 2.14513 -0.00011 -0.00007 -0.00012 -0.00020 2.14494 A62 2.07307 0.00011 -0.00009 0.00020 0.00011 2.07319 A63 1.95396 -0.00001 -0.00023 0.00007 -0.00016 1.95380 A64 1.91974 0.00000 -0.00023 0.00015 -0.00008 1.91967 A65 1.96077 0.00000 -0.00017 0.00009 -0.00008 1.96069 A66 1.88439 0.00001 0.00010 0.00006 0.00016 1.88455 A67 1.87106 0.00000 0.00020 -0.00014 0.00006 1.87112 A68 1.87019 0.00000 0.00037 -0.00025 0.00012 1.87031 A69 1.94455 -0.00001 -0.00015 0.00002 -0.00013 1.94442 A70 1.93999 -0.00002 -0.00009 -0.00003 -0.00012 1.93987 A71 1.94369 0.00002 0.00022 -0.00003 0.00018 1.94387 A72 1.87039 0.00000 0.00025 -0.00025 0.00000 1.87039 A73 1.88459 0.00000 -0.00011 0.00012 0.00001 1.88460 A74 1.87735 0.00001 -0.00011 0.00017 0.00006 1.87741 A75 1.93555 0.00001 0.00018 -0.00004 0.00014 1.93570 A76 1.94794 -0.00001 0.00012 -0.00012 0.00000 1.94794 A77 1.93277 0.00002 0.00022 -0.00005 0.00017 1.93294 A78 1.85985 0.00000 -0.00022 0.00011 -0.00011 1.85975 A79 1.90138 -0.00001 -0.00014 0.00008 -0.00006 1.90132 A80 1.88387 -0.00001 -0.00020 0.00003 -0.00017 1.88370 D1 -0.86068 0.00000 -0.00109 -0.00027 -0.00136 -0.86204 D2 2.29960 0.00000 -0.00115 -0.00040 -0.00155 2.29805 D3 1.21054 -0.00001 -0.00092 -0.00056 -0.00148 1.20906 D4 -1.91237 -0.00002 -0.00097 -0.00070 -0.00167 -1.91404 D5 -2.97425 0.00000 -0.00100 -0.00031 -0.00131 -2.97556 D6 0.18603 0.00000 -0.00105 -0.00045 -0.00150 0.18453 D7 3.10615 0.00000 -0.00026 -0.00008 -0.00034 3.10581 D8 0.04796 0.00000 -0.00066 0.00066 0.00000 0.04796 D9 -0.05380 0.00000 -0.00021 0.00005 -0.00016 -0.05395 D10 -3.11199 0.00001 -0.00061 0.00079 0.00018 -3.11181 D11 -3.12595 0.00001 0.00016 0.00024 0.00040 -3.12556 D12 -0.00182 0.00001 0.00010 0.00038 0.00048 -0.00134 D13 0.03408 0.00000 0.00010 0.00011 0.00021 0.03429 D14 -3.12498 0.00001 0.00005 0.00024 0.00029 -3.12468 D15 0.03080 0.00000 0.00015 -0.00014 0.00001 0.03081 D16 -3.05827 0.00000 0.00025 0.00030 0.00055 -3.05772 D17 3.08361 0.00000 0.00058 -0.00093 -0.00035 3.08326 D18 -0.00546 0.00000 0.00068 -0.00049 0.00019 -0.00527 D19 -2.25230 0.00001 -0.00050 0.00041 -0.00009 -2.25239 D20 0.97507 0.00001 -0.00091 0.00117 0.00026 0.97533 D21 0.01316 0.00000 0.00001 0.00008 0.00009 0.01325 D22 -3.11809 0.00000 0.00034 -0.00005 0.00030 -3.11779 D23 3.10441 -0.00001 -0.00010 -0.00033 -0.00044 3.10398 D24 -0.02683 -0.00001 0.00023 -0.00046 -0.00022 -0.02706 D25 -1.50260 0.00000 -0.00231 0.00043 -0.00189 -1.50449 D26 0.60333 0.00002 -0.00225 0.00062 -0.00163 0.60171 D27 2.69888 0.00001 -0.00204 0.00041 -0.00164 2.69724 D28 1.69179 0.00001 -0.00220 0.00086 -0.00134 1.69045 D29 -2.48546 0.00002 -0.00214 0.00105 -0.00108 -2.48655 D30 -0.38992 0.00001 -0.00193 0.00084 -0.00109 -0.39101 D31 -0.03268 0.00001 -0.00011 0.00007 -0.00004 -0.03272 D32 3.10391 0.00002 0.00032 0.00105 0.00137 3.10527 D33 3.09848 0.00000 -0.00045 0.00020 -0.00025 3.09824 D34 -0.04812 0.00002 -0.00002 0.00118 0.00116 -0.04696 D35 0.00840 0.00000 0.00006 -0.00017 -0.00011 0.00829 D36 -3.11562 -0.00001 0.00012 -0.00030 -0.00019 -3.11581 D37 -3.12820 -0.00002 -0.00037 -0.00114 -0.00151 -3.12971 D38 0.03096 -0.00003 -0.00031 -0.00127 -0.00159 0.02937 D39 0.45662 -0.00001 -0.01937 -0.00997 -0.02935 0.42727 D40 2.56528 -0.00003 -0.01910 -0.01045 -0.02955 2.53573 D41 -1.63235 -0.00002 -0.01947 -0.01028 -0.02975 -1.66211 D42 -2.69014 0.00001 -0.01893 -0.00896 -0.02790 -2.71803 D43 -0.58148 -0.00001 -0.01866 -0.00945 -0.02810 -0.60958 D44 1.50408 0.00000 -0.01903 -0.00927 -0.02830 1.47577 D45 -3.11717 0.00000 0.00051 -0.00034 0.00017 -3.11700 D46 0.04741 -0.00003 -0.00029 0.00009 -0.00020 0.04721 D47 3.13410 -0.00002 0.00010 -0.00031 -0.00021 3.13389 D48 -0.02843 -0.00001 -0.00032 0.00074 0.00042 -0.02801 D49 -0.02872 0.00000 0.00084 -0.00071 0.00013 -0.02860 D50 3.09193 0.00001 0.00042 0.00034 0.00076 3.09269 D51 -3.11663 -0.00001 -0.00040 0.00088 0.00048 -3.11615 D52 0.04763 -0.00003 0.00005 -0.00026 -0.00020 0.04743 D53 -2.25473 -0.00001 0.00032 0.00097 0.00129 -2.25344 D54 0.97201 -0.00003 0.00038 0.00043 0.00081 0.97281 D55 -3.11166 0.00000 0.00020 -0.00032 -0.00012 -3.11178 D56 0.04855 0.00000 0.00018 -0.00018 0.00000 0.04855 D57 -0.05281 0.00001 0.00014 0.00018 0.00032 -0.05248 D58 3.10740 0.00001 0.00012 0.00032 0.00044 3.10785 D59 3.08350 0.00001 -0.00016 0.00035 0.00020 3.08369 D60 -0.00579 0.00000 -0.00010 0.00007 -0.00003 -0.00582 D61 0.03005 -0.00001 -0.00010 -0.00022 -0.00032 0.02973 D62 -3.05924 -0.00002 -0.00005 -0.00050 -0.00055 -3.05979 D63 0.03444 0.00000 -0.00012 0.00002 -0.00010 0.03435 D64 -3.12370 0.00000 0.00011 -0.00002 0.00010 -3.12361 D65 -3.12585 0.00000 -0.00011 -0.00012 -0.00023 -3.12607 D66 -0.00081 0.00000 0.00012 -0.00015 -0.00003 -0.00084 D67 -0.87041 0.00001 0.00046 0.00007 0.00053 -0.86988 D68 1.20040 0.00001 0.00038 0.00011 0.00049 1.20089 D69 -2.98352 0.00000 0.00036 0.00003 0.00039 -2.98313 D70 2.29012 0.00001 0.00045 0.00021 0.00066 2.29078 D71 -1.92225 0.00001 0.00037 0.00025 0.00062 -1.92164 D72 0.17701 0.00000 0.00035 0.00017 0.00052 0.17753 D73 0.00650 0.00000 0.00005 -0.00018 -0.00013 0.00638 D74 -3.13835 0.00000 0.00000 -0.00005 -0.00005 -3.13840 D75 -3.11841 -0.00001 -0.00018 -0.00015 -0.00033 -3.11874 D76 0.01991 -0.00001 -0.00023 -0.00002 -0.00025 0.01967 D77 -0.03051 0.00000 -0.00002 0.00014 0.00012 -0.03039 D78 3.10108 0.00001 0.00006 0.00022 0.00028 3.10136 D79 3.11436 0.00000 0.00003 0.00001 0.00005 3.11441 D80 -0.03723 0.00000 0.00011 0.00009 0.00020 -0.03703 D81 -0.80481 0.00001 0.00003 0.00002 0.00005 -0.80476 D82 1.28000 -0.00001 0.00018 -0.00030 -0.00012 1.27988 D83 -2.91015 0.00000 0.00013 -0.00013 0.00000 -2.91015 D84 2.33340 0.00001 -0.00002 0.00016 0.00013 2.33353 D85 -1.86497 -0.00001 0.00012 -0.00016 -0.00004 -1.86501 D86 0.22806 0.00000 0.00007 0.00001 0.00008 0.22815 D87 0.01229 0.00001 0.00004 0.00005 0.00009 0.01238 D88 3.10378 0.00001 -0.00001 0.00031 0.00031 3.10409 D89 -3.11937 0.00000 -0.00004 -0.00003 -0.00006 -3.11944 D90 -0.02788 0.00001 -0.00009 0.00023 0.00015 -0.02773 D91 0.60023 0.00001 0.00054 0.00083 0.00137 0.60160 D92 2.69530 0.00002 0.00036 0.00105 0.00142 2.69671 D93 -1.50629 0.00002 0.00056 0.00090 0.00146 -1.50483 D94 -2.48879 0.00000 0.00059 0.00055 0.00114 -2.48765 D95 -0.39373 0.00001 0.00041 0.00077 0.00118 -0.39254 D96 1.68787 0.00001 0.00061 0.00062 0.00123 1.68910 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.053118 0.001800 NO RMS Displacement 0.006623 0.001200 NO Predicted change in Energy=-1.696944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003349 0.006256 -0.001555 2 6 0 -0.002996 0.003949 1.504276 3 6 0 1.214921 -0.000214 2.215321 4 6 0 1.215434 0.041146 3.623351 5 6 0 -0.013700 0.047962 4.284640 6 6 0 -1.228344 0.000124 3.608742 7 6 0 -1.197041 -0.016209 2.214158 8 1 0 -2.131303 -0.028999 1.661408 9 6 0 -2.537659 -0.037737 4.355368 10 1 0 -2.441365 0.396042 5.352287 11 1 0 -3.316944 0.510018 3.821260 12 1 0 -2.890701 -1.066779 4.478762 13 1 0 -0.014549 0.102564 5.368945 14 6 0 2.482722 0.145509 4.440477 15 1 0 2.931177 -0.831829 4.638279 16 1 0 3.240190 0.753235 3.942785 17 1 0 2.266582 0.601974 5.407536 18 7 0 2.394901 0.058349 1.447853 19 6 0 3.341783 -0.774509 1.624973 20 6 0 4.566600 -0.667828 0.832961 21 7 0 5.517025 -1.495406 1.015726 22 6 0 6.720691 -1.400092 0.290019 23 6 0 7.170348 -2.576086 -0.346723 24 6 0 8.369996 -2.546546 -1.045658 25 6 0 9.163943 -1.400266 -1.103597 26 6 0 8.721334 -0.269647 -0.426249 27 6 0 7.510565 -0.234706 0.268373 28 6 0 7.136419 1.024648 1.015985 29 1 0 6.632383 0.804829 1.958561 30 1 0 8.032452 1.605106 1.240675 31 1 0 6.471004 1.669941 0.436194 32 1 0 9.341072 0.621618 -0.426137 33 6 0 10.460137 -1.395821 -1.873673 34 1 0 11.055953 -2.285844 -1.656833 35 1 0 10.278202 -1.383937 -2.952873 36 1 0 11.063488 -0.519416 -1.631717 37 1 0 8.702167 -3.450130 -1.547659 38 6 0 6.345761 -3.834699 -0.286574 39 1 0 6.049827 -4.058056 0.740785 40 1 0 5.421281 -3.738566 -0.863347 41 1 0 6.904292 -4.682084 -0.686262 42 1 0 4.589592 0.133982 0.088707 43 1 0 3.299625 -1.605223 2.335952 44 1 0 0.662545 0.779672 -0.390374 45 1 0 0.354109 -0.945317 -0.405818 46 1 0 -1.009017 0.177970 -0.387578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505832 0.000000 3 C 2.529577 1.410292 0.000000 4 C 3.824472 2.444674 1.408637 0.000000 5 C 4.286410 2.780733 2.407055 1.395751 0.000000 6 C 3.812465 2.435215 2.812680 2.444165 1.390858 7 C 2.516900 1.389274 2.412016 2.794486 2.385647 8 H 2.700903 2.134354 3.391882 3.880050 3.372167 9 C 5.040579 3.815099 4.320077 3.824627 2.526403 10 H 5.895717 4.572370 4.833840 4.060462 2.674806 11 H 5.084054 4.075141 4.834995 4.560861 3.367437 12 H 5.437044 4.281690 4.808000 4.338153 3.091515 13 H 5.371375 3.865944 3.386371 2.136288 1.085679 14 C 5.092306 3.849689 2.565126 1.511491 2.503182 15 H 5.553547 4.373770 3.083479 2.176221 3.093767 16 H 5.161041 4.126259 2.766502 2.169965 3.346951 17 H 5.896247 4.554564 3.414507 2.145404 2.601444 18 N 2.802695 2.399177 1.408825 2.474718 3.721401 19 C 3.800670 3.436293 2.339142 3.029879 4.359995 20 C 4.694171 4.667243 3.686513 4.418058 5.779757 21 N 5.810712 5.740852 4.709854 5.259695 6.607322 22 C 6.875722 6.975222 5.998329 6.595160 7.962782 23 C 7.632140 7.844721 6.976123 7.620525 8.941236 24 C 8.815886 9.116698 8.265161 8.926565 10.267907 25 C 9.339809 9.633566 8.727102 9.359514 10.740559 26 C 8.739369 8.939558 7.962205 8.534306 9.929460 27 C 7.522620 7.618267 6.593991 7.138672 8.533748 28 C 7.283460 7.228520 6.128041 6.543982 7.922261 29 H 6.965106 6.698957 5.482965 5.718223 7.081942 30 H 8.286951 8.197659 7.071472 7.388833 8.742482 31 H 6.699009 6.769712 5.794922 6.358613 7.713154 32 H 9.374281 9.561360 8.567281 9.097323 10.489626 33 C 10.721715 11.083638 10.204979 10.851114 12.235628 34 H 11.414983 11.727579 10.819593 11.407499 12.778301 35 H 10.786715 11.291388 10.524637 11.287664 12.663143 36 H 11.198600 11.514141 10.586007 11.176500 12.570971 37 H 9.493316 9.850119 9.062053 9.745745 11.055257 38 C 7.425993 7.632108 6.876647 7.525287 8.741499 39 H 7.328754 7.329357 6.482025 6.963046 8.135395 40 H 6.647780 7.002488 6.414588 7.218437 8.389195 41 H 8.376446 8.629483 7.918840 8.558316 9.743809 42 H 4.595603 4.807557 3.991102 4.887460 6.229250 43 H 4.355507 3.766752 2.633742 2.951573 4.184320 44 H 1.092138 2.152762 2.775425 4.118384 4.780006 45 H 1.093936 2.162658 2.916263 4.236649 4.808564 46 H 1.090811 2.149761 3.428226 4.588513 4.778826 6 7 8 9 10 6 C 0.000000 7 C 1.395031 0.000000 8 H 2.146694 1.085606 0.000000 9 C 1.507710 2.526361 2.724449 0.000000 10 H 2.160584 3.400904 3.728188 1.091460 0.000000 11 H 2.160418 2.711767 2.522151 1.092058 1.767391 12 H 2.158390 3.016723 3.096960 1.094894 1.762043 13 H 2.140585 3.371213 4.271275 2.722702 2.444554 14 C 3.805907 4.303871 5.389147 5.024445 5.014060 15 H 4.365055 4.856314 5.927478 5.533424 5.557129 16 H 4.543849 4.823818 5.888083 5.846315 5.864670 17 H 3.976479 4.751474 5.811454 4.959538 4.712772 18 N 4.219091 3.673531 4.532081 5.726519 6.224798 19 C 5.041969 4.639298 5.523747 6.524241 6.979102 20 C 6.460069 5.962539 6.779110 7.954550 8.406408 21 N 7.379725 6.978750 7.814357 8.840585 9.258473 22 C 8.727066 8.264861 9.061921 10.202947 10.620543 23 C 9.634344 9.117252 9.850937 11.081438 11.562755 24 C 10.967091 10.419079 11.132993 12.427475 12.902637 25 C 11.496384 10.966910 11.709321 12.984001 13.401057 26 C 10.740112 10.266944 11.054227 12.234482 12.587314 27 C 9.358511 8.925033 9.744151 10.849383 11.193075 28 C 8.817102 8.483252 9.349728 10.289214 10.532455 29 H 8.072278 7.876504 8.808278 9.515475 9.696256 30 H 9.692577 9.421246 10.302875 11.141252 11.316715 31 H 8.493133 8.050042 8.853657 9.971564 10.257734 32 H 11.330448 10.882546 11.678892 12.821926 13.125048 33 C 12.985612 12.429943 13.149500 14.477156 14.895436 34 H 13.559346 13.048819 13.784331 15.032858 15.443376 35 H 13.318071 12.658993 13.308767 14.814484 15.294816 36 H 13.372414 12.859415 13.608369 14.868369 15.231397 37 H 11.709303 11.132718 11.805352 13.146248 13.659452 38 C 9.340579 8.816371 9.494135 10.718195 11.265412 39 H 8.812818 8.427601 9.165791 10.147566 10.639797 40 H 8.842787 8.193239 8.785032 10.211554 10.842061 41 H 10.320363 9.788484 10.430950 11.667837 12.230811 42 H 6.801245 6.166459 6.904374 8.308525 8.786826 43 H 4.969872 4.770724 5.695127 6.372514 6.786922 44 H 4.491779 3.297737 3.559402 5.782000 6.539081 45 H 4.417545 3.183329 3.360109 5.644016 6.539854 46 H 4.006283 2.615738 2.345358 4.987866 5.919901 11 12 13 14 15 11 H 0.000000 12 H 1.760761 0.000000 13 H 3.669763 3.229867 0.000000 14 C 5.844007 5.508610 2.664631 0.000000 15 H 6.442599 5.828800 3.175573 1.093356 0.000000 16 H 6.562768 6.417753 3.612566 1.091232 1.758303 17 H 5.805212 5.499539 2.335478 1.091000 1.757623 18 N 6.201793 6.195959 4.602430 2.995180 3.355417 19 C 7.128277 6.861006 5.104072 3.084069 3.041693 20 C 8.512785 8.310377 6.492733 4.244789 4.145111 21 N 9.483236 9.103088 7.218195 4.860917 4.499982 22 C 10.810749 10.489783 8.568368 6.129891 5.795749 23 C 11.699548 11.260019 9.563826 7.231750 6.772241 24 C 13.023595 12.629815 10.884186 8.485566 8.051593 25 C 13.552710 13.288657 11.331240 8.818441 8.493505 26 C 12.789423 12.630674 10.489922 7.923235 7.713067 27 C 11.419832 11.251936 9.097083 6.544480 6.357942 28 C 10.835460 10.812402 8.422282 5.844393 5.852485 29 H 10.126483 10.027136 7.503705 4.879989 4.853706 30 H 11.690485 11.702114 9.168123 6.570287 6.595861 31 H 10.421517 10.558102 8.297656 5.853595 6.037114 32 H 13.352086 13.286271 11.017261 8.423039 8.297444 33 C 15.029053 14.788732 12.822625 10.289963 9.970398 34 H 15.633506 15.285314 13.327493 10.797637 10.380490 35 H 15.306990 15.124478 13.319274 10.852205 10.578714 36 H 15.414004 15.243260 13.119414 10.532959 10.273507 37 H 13.746530 13.281292 11.680847 9.352427 8.855826 38 C 11.363043 10.755559 9.377659 7.287670 6.703043 39 H 10.867061 10.141660 8.689492 6.639421 5.943482 40 H 10.786685 10.235508 9.118333 7.200814 6.702061 41 H 12.318658 11.648596 10.364784 8.315010 7.678596 42 H 8.751380 8.756095 7.005713 4.834970 4.937786 43 H 7.103475 6.572800 4.806176 2.856820 2.456542 44 H 5.800595 6.304238 5.838380 5.201184 5.747258 45 H 5.784705 5.865379 5.880634 5.404393 5.665428 46 H 4.811559 5.363898 5.842278 5.958473 6.465606 16 17 18 19 20 16 H 0.000000 17 H 1.765301 0.000000 18 N 2.724347 3.998885 0.000000 19 C 2.777873 4.166359 1.273425 0.000000 20 C 3.667395 5.275341 2.371013 1.462477 0.000000 21 N 4.336824 5.852554 3.514050 2.371192 1.273419 22 C 5.485746 7.073638 4.709575 3.686526 2.339039 23 C 6.703014 8.201128 5.741572 4.668102 3.436947 24 C 7.879596 9.423830 6.978885 5.962827 4.639462 25 C 8.074304 9.694195 7.379525 6.460202 5.042052 26 C 7.083621 8.743947 6.606330 5.779443 4.359584 27 C 5.719565 7.389884 5.258048 4.417068 3.028742 28 C 4.880617 6.571126 4.858214 4.243477 3.082522 29 H 3.930239 5.567477 4.332933 3.665192 2.775455 30 H 5.567123 7.184308 5.849561 5.273768 4.164684 31 H 4.855378 6.597876 4.498367 4.144944 3.041274 32 H 7.505036 9.169545 7.216537 6.492125 5.103291 33 C 9.517208 11.141882 8.842804 7.955973 6.526072 34 H 10.083544 11.640355 9.494638 8.518380 7.136438 35 H 10.082223 11.748462 9.142922 8.333186 6.889685 36 H 9.690135 11.322287 9.217482 8.384261 6.950268 37 H 8.811722 10.305875 7.814354 6.779252 5.523719 38 C 6.970021 8.291361 5.811485 4.694961 3.801032 39 H 6.426148 7.603118 5.550065 4.347064 3.701635 40 H 6.930537 8.253266 5.377470 4.393368 3.610730 41 H 8.024737 9.303978 6.881916 5.770825 4.887442 42 H 4.130167 5.822829 2.582570 2.177727 1.094232 43 H 2.854430 3.920909 2.091583 1.094237 2.177824 44 H 5.041946 6.018328 2.626869 3.695324 4.339753 45 H 5.488616 6.312429 2.933986 3.616557 4.399621 46 H 6.094156 6.670283 3.869079 4.887437 5.769974 21 22 23 24 25 21 N 0.000000 22 C 1.408739 0.000000 23 C 2.399503 1.410884 0.000000 24 C 3.673369 2.412177 1.388718 0.000000 25 C 4.219074 2.812765 2.435125 1.395589 0.000000 26 C 3.721474 2.406972 2.780565 2.385660 1.390324 27 C 2.474288 1.408011 2.444618 2.794621 2.444278 28 C 2.995514 2.564999 3.850119 4.304127 3.805744 29 H 2.724709 2.766498 4.127267 4.824557 4.544013 30 H 3.998893 3.414041 4.554715 4.751575 3.975945 31 H 3.356390 3.083637 4.373876 4.856009 4.364522 32 H 4.602618 3.386235 3.865704 3.371062 2.139706 33 C 5.726508 4.320305 3.814094 2.525563 1.507699 34 H 6.200571 4.834179 4.110785 2.766924 2.161023 35 H 6.199275 4.813782 4.227529 2.937751 2.159088 36 H 6.222922 4.829963 4.586681 3.421641 2.159417 37 H 4.531779 3.392044 2.133699 1.085729 2.147643 38 C 2.802692 2.529890 1.505877 2.516559 3.812629 39 H 2.631852 2.778132 2.152783 3.295333 4.490357 40 H 2.927773 2.913277 2.162752 3.185760 4.419603 41 H 3.869908 3.429039 2.149721 2.614952 4.006311 42 H 2.091507 2.633533 3.767542 4.771108 4.969929 43 H 2.583007 3.991443 4.808515 6.166850 6.801672 44 H 5.542479 6.474214 7.322194 8.420090 8.805373 45 H 5.383224 6.420622 7.008853 8.199255 8.849127 46 H 6.881764 7.918195 8.630673 9.788868 10.319527 26 27 28 29 30 26 C 0.000000 27 C 1.396311 0.000000 28 C 2.503436 1.511582 0.000000 29 H 3.347467 2.169924 1.091249 0.000000 30 H 2.601517 2.145377 1.091005 1.765219 0.000000 31 H 3.093509 2.176357 1.093315 1.758426 1.757701 32 H 1.085555 2.136912 2.665078 3.613496 2.336235 33 C 2.527200 3.825772 5.025524 5.846416 4.959675 34 H 3.321119 4.525855 5.784985 6.495484 5.716344 35 H 3.170065 4.399657 5.605704 6.496529 5.618150 36 H 2.645983 4.039142 4.981599 5.854778 4.685233 37 H 3.372447 3.880315 5.389571 5.889166 5.811948 38 C 4.286309 3.824224 5.092647 5.162171 5.896515 39 H 4.780267 4.120065 5.204834 5.046781 6.020971 40 H 4.807785 4.233549 5.400166 5.483828 6.308720 41 H 4.779001 4.588907 5.959725 6.097150 6.671925 42 H 4.183227 2.949626 2.852973 2.849453 3.917208 43 H 6.229643 4.887250 4.835238 4.130140 5.822843 44 H 8.126896 6.954012 6.629397 6.415379 7.593234 45 H 8.394486 7.223182 7.204306 6.933255 8.256668 46 H 9.740718 8.554756 8.308729 8.017999 9.297102 31 32 33 34 35 31 H 0.000000 32 H 3.174883 0.000000 33 C 5.536024 2.723551 0.000000 34 H 6.407086 3.592877 1.092775 0.000000 35 H 5.941945 3.359294 1.094493 1.760129 0.000000 36 H 5.491853 2.392091 1.091175 1.766622 1.763384 37 H 5.926964 4.271434 2.723404 2.628268 2.954263 38 C 5.553300 5.371231 5.039355 5.144169 5.345978 39 H 5.751532 5.838951 5.776999 5.826715 6.218776 40 H 5.660625 5.879381 5.647945 5.872781 5.787926 41 H 6.464973 5.842501 4.985329 4.890835 5.234365 42 H 2.453493 4.804104 6.376091 7.121537 6.626883 43 H 4.938971 7.006215 8.308894 8.750212 8.759063 44 H 5.934138 8.680040 10.145233 10.909823 10.183736 45 H 6.705593 9.122566 10.222004 10.857786 10.255121 46 H 7.671721 10.359665 11.671623 12.379212 11.679966 36 37 38 39 40 36 H 0.000000 37 H 3.764570 0.000000 38 C 5.920934 2.700163 0.000000 39 H 6.579326 3.555483 1.092214 0.000000 40 H 6.541241 3.363881 1.093880 1.752251 0.000000 41 H 5.959917 2.343517 1.090765 1.776509 1.766609 42 H 6.730388 5.695334 4.356076 4.486722 4.073664 43 H 8.786294 6.904606 4.596428 4.015540 4.391821 44 H 10.555008 9.157842 7.321348 7.328433 6.579038 45 H 10.787726 8.790220 6.653018 6.591286 5.804120 46 H 12.156464 10.431491 8.378811 8.309296 7.544159 41 42 43 44 45 41 H 0.000000 42 H 5.399343 0.000000 43 H 5.620896 3.120731 0.000000 44 H 8.299261 4.008508 4.480487 0.000000 45 H 7.546322 4.398723 4.077848 1.752414 0.000000 46 H 9.291383 5.619004 5.400166 1.776562 1.766414 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.234144 -2.021240 1.826331 2 6 0 3.816016 -0.979787 0.907456 3 6 0 2.982725 -0.008423 0.315001 4 6 0 3.533253 0.991724 -0.510155 5 6 0 4.908049 0.967793 -0.749913 6 6 0 5.744057 -0.009322 -0.219986 7 6 0 5.173597 -0.972476 0.612493 8 1 0 5.807556 -1.732314 1.058903 9 6 0 7.218004 -0.032824 -0.536400 10 1 0 7.582010 0.957343 -0.816315 11 1 0 7.803405 -0.380194 0.317550 12 1 0 7.430459 -0.707984 -1.371754 13 1 0 5.336591 1.751232 -1.367387 14 6 0 2.712588 2.121557 -1.088595 15 1 0 2.232700 1.846004 -2.031572 16 1 0 1.923468 2.443168 -0.406949 17 1 0 3.352659 2.981216 -1.292502 18 7 0 1.621496 -0.037993 0.676898 19 6 0 0.702228 -0.043615 -0.204309 20 6 0 -0.701964 -0.043414 0.204449 21 7 0 -1.621468 -0.040540 -0.676516 22 6 0 -2.982500 -0.009649 -0.314322 23 6 0 -3.816521 -0.982492 -0.904728 24 6 0 -5.173537 -0.974346 -0.609806 25 6 0 -5.743870 -0.008793 0.220914 26 6 0 -4.907445 0.967569 0.750170 27 6 0 -3.532183 0.990955 0.509774 28 6 0 -2.711282 2.120729 1.088228 29 1 0 -1.921608 2.441476 0.406789 30 1 0 -3.351116 2.980876 1.290843 31 1 0 -2.232299 1.845610 2.031744 32 1 0 -5.335627 1.750543 1.368265 33 6 0 -7.220033 -0.026882 0.527135 34 1 0 -7.813316 -0.178296 -0.377987 35 1 0 -7.470250 -0.838927 1.216982 36 1 0 -7.542009 0.908109 0.988421 37 1 0 -5.807179 -1.735938 -1.053972 38 6 0 -3.234537 -2.026421 -1.820792 39 1 0 -2.601877 -1.566827 -2.583318 40 1 0 -2.602214 -2.733292 -1.275747 41 1 0 -4.025937 -2.593757 -2.312304 42 1 0 -0.888946 -0.065789 1.282354 43 1 0 0.889378 -0.069303 -1.282117 44 1 0 2.595612 -1.560453 2.583113 45 1 0 2.608022 -2.734118 1.281839 46 1 0 4.025589 -2.582512 2.324786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8164499 0.0927171 0.0902502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.6743162151 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.50D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 -0.000024 0.000040 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338477484 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054254 -0.000016584 -0.000047832 2 6 0.000127203 -0.000021122 0.000075148 3 6 -0.000120113 -0.000020605 -0.000080392 4 6 -0.000068664 0.000033582 0.000009865 5 6 0.000119746 0.000028557 0.000068093 6 6 -0.000123531 -0.000008367 -0.000161174 7 6 -0.000036738 0.000019989 0.000103012 8 1 0.000004658 -0.000015789 -0.000012002 9 6 0.000025375 -0.000038552 0.000023298 10 1 0.000014061 0.000014437 -0.000001495 11 1 -0.000007280 0.000024875 -0.000001829 12 1 0.000000185 0.000011847 -0.000007893 13 1 -0.000014080 -0.000014427 -0.000019905 14 6 0.000041133 -0.000047595 -0.000003992 15 1 0.000007178 0.000009538 -0.000016976 16 1 -0.000007792 0.000024776 -0.000006969 17 1 -0.000003830 -0.000007899 0.000001515 18 7 0.000108936 0.000002911 0.000055106 19 6 -0.000086718 0.000003164 -0.000031006 20 6 0.000062147 -0.000011042 -0.000011803 21 7 -0.000061631 0.000045047 0.000086618 22 6 0.000056822 0.000007790 -0.000090314 23 6 0.000063936 0.000038855 -0.000035709 24 6 -0.000078113 -0.000051419 0.000038699 25 6 0.000000522 0.000057625 0.000014780 26 6 0.000082985 -0.000053227 -0.000048932 27 6 -0.000077870 -0.000000643 0.000056800 28 6 0.000004038 -0.000044135 -0.000003866 29 1 -0.000001004 0.000000414 0.000001839 30 1 -0.000004461 0.000015706 -0.000011461 31 1 -0.000005117 0.000010682 0.000009025 32 1 -0.000013351 0.000001354 0.000008680 33 6 0.000018311 0.000033951 0.000017163 34 1 -0.000000285 -0.000011668 -0.000005962 35 1 -0.000002282 -0.000014116 -0.000007187 36 1 -0.000010263 -0.000015782 0.000001817 37 1 0.000015832 0.000009823 -0.000006315 38 6 -0.000017895 -0.000022686 0.000022588 39 1 0.000000790 0.000002429 -0.000003226 40 1 0.000001196 0.000003381 -0.000010192 41 1 0.000000267 0.000001096 0.000001947 42 1 -0.000002142 -0.000003962 -0.000008265 43 1 -0.000001623 0.000001137 0.000022826 44 1 0.000013650 0.000009782 -0.000003354 45 1 0.000016881 0.000006926 0.000004278 46 1 0.000013185 -0.000000053 0.000014955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161174 RMS 0.000041893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104688 RMS 0.000022561 Search for a local minimum. Step number 10 out of a maximum of 100 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 1 2 3 4 5 6 7 8 9 10 DE= -2.71D-06 DEPred=-1.70D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 6.1208D-01 2.1317D-01 Trust test= 1.60D+00 RLast= 7.11D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00547 0.00638 0.00664 0.00716 Eigenvalues --- 0.00728 0.01266 0.01455 0.01487 0.01529 Eigenvalues --- 0.01539 0.01563 0.01572 0.01711 0.01769 Eigenvalues --- 0.01923 0.01968 0.02033 0.02068 0.02132 Eigenvalues --- 0.02136 0.02175 0.02185 0.02190 0.02202 Eigenvalues --- 0.02213 0.02230 0.02414 0.02911 0.03750 Eigenvalues --- 0.04830 0.06928 0.06983 0.07071 0.07086 Eigenvalues --- 0.07124 0.07155 0.07164 0.07174 0.07190 Eigenvalues --- 0.07212 0.07222 0.07292 0.14753 0.15991 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16015 0.16029 0.16053 Eigenvalues --- 0.16227 0.16597 0.21673 0.22005 0.22022 Eigenvalues --- 0.23452 0.23482 0.23560 0.23778 0.24923 Eigenvalues --- 0.24963 0.24972 0.24985 0.24993 0.24996 Eigenvalues --- 0.25016 0.25150 0.25645 0.29513 0.30433 Eigenvalues --- 0.30974 0.31068 0.31169 0.31493 0.31586 Eigenvalues --- 0.31644 0.32078 0.33017 0.33909 0.34219 Eigenvalues --- 0.34314 0.34328 0.34341 0.34358 0.34374 Eigenvalues --- 0.34401 0.34429 0.34478 0.34493 0.34536 Eigenvalues --- 0.34561 0.34607 0.34678 0.34778 0.34853 Eigenvalues --- 0.34954 0.35102 0.35226 0.35321 0.35903 Eigenvalues --- 0.36597 0.37796 0.41618 0.42304 0.42670 Eigenvalues --- 0.43653 0.44380 0.44763 0.45686 0.46120 Eigenvalues --- 0.46760 0.46877 0.47028 0.47823 0.49601 Eigenvalues --- 0.75643 0.75868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.54711905D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07960 0.31214 -0.52684 -0.24389 0.37899 Iteration 1 RMS(Cart)= 0.00317411 RMS(Int)= 0.00001583 Iteration 2 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84561 0.00003 -0.00007 0.00010 0.00003 2.84564 R2 2.06384 0.00002 0.00006 0.00001 0.00008 2.06392 R3 2.06724 0.00000 0.00001 -0.00001 -0.00001 2.06723 R4 2.06133 -0.00002 0.00000 -0.00005 -0.00004 2.06129 R5 2.66507 -0.00009 -0.00034 0.00001 -0.00033 2.66473 R6 2.62535 0.00005 0.00026 -0.00007 0.00019 2.62554 R7 2.66194 -0.00003 0.00030 -0.00015 0.00014 2.66208 R8 2.66229 0.00002 -0.00015 0.00010 -0.00005 2.66224 R9 2.63759 -0.00004 -0.00024 0.00006 -0.00018 2.63740 R10 2.85630 0.00002 -0.00015 0.00012 -0.00003 2.85627 R11 2.62834 0.00010 0.00031 -0.00001 0.00029 2.62864 R12 2.05164 -0.00002 -0.00006 -0.00002 -0.00008 2.05155 R13 2.63623 -0.00007 -0.00027 0.00002 -0.00025 2.63598 R14 2.84916 -0.00002 -0.00023 0.00004 -0.00019 2.84897 R15 2.05150 0.00000 -0.00001 0.00002 0.00001 2.05151 R16 2.06256 0.00001 -0.00007 -0.00001 -0.00008 2.06248 R17 2.06369 0.00002 0.00006 0.00006 0.00012 2.06381 R18 2.06905 -0.00001 -0.00006 -0.00004 -0.00009 2.06896 R19 2.06614 -0.00001 0.00004 -0.00004 -0.00001 2.06614 R20 2.06213 0.00001 -0.00003 0.00003 0.00000 2.06213 R21 2.06169 0.00000 0.00006 -0.00003 0.00003 2.06173 R22 2.40642 -0.00006 -0.00005 -0.00002 -0.00008 2.40635 R23 2.76368 0.00002 0.00001 0.00005 0.00006 2.76374 R24 2.06781 0.00001 0.00003 0.00000 0.00003 2.06784 R25 2.40641 -0.00004 -0.00001 -0.00005 -0.00005 2.40636 R26 2.06780 0.00000 0.00000 0.00001 0.00001 2.06781 R27 2.66213 0.00006 0.00013 0.00009 0.00022 2.66235 R28 2.66618 -0.00001 0.00033 -0.00013 0.00020 2.66638 R29 2.66075 -0.00005 -0.00041 0.00003 -0.00038 2.66037 R30 2.62430 -0.00005 -0.00025 -0.00001 -0.00026 2.62404 R31 2.84570 0.00002 -0.00016 0.00012 -0.00005 2.84565 R32 2.63728 0.00003 0.00021 0.00000 0.00022 2.63750 R33 2.05173 0.00000 0.00002 -0.00001 0.00001 2.05174 R34 2.62733 -0.00004 -0.00022 0.00000 -0.00023 2.62710 R35 2.84914 0.00000 -0.00001 0.00001 0.00001 2.84914 R36 2.63864 0.00006 0.00030 0.00002 0.00031 2.63896 R37 2.05140 -0.00001 -0.00004 0.00000 -0.00004 2.05137 R38 2.85648 -0.00001 0.00020 -0.00012 0.00008 2.85655 R39 2.06216 0.00000 -0.00002 0.00002 0.00000 2.06216 R40 2.06170 0.00000 -0.00002 0.00001 -0.00001 2.06169 R41 2.06607 0.00001 -0.00005 0.00003 -0.00002 2.06604 R42 2.06504 0.00001 -0.00001 0.00002 0.00001 2.06506 R43 2.06829 0.00001 0.00001 0.00001 0.00003 2.06832 R44 2.06202 -0.00002 -0.00003 -0.00002 -0.00006 2.06196 R45 2.06399 0.00000 0.00000 -0.00001 -0.00001 2.06397 R46 2.06713 0.00001 0.00005 -0.00001 0.00004 2.06717 R47 2.06125 0.00000 0.00003 -0.00001 0.00002 2.06126 A1 1.93580 0.00000 0.00010 -0.00009 0.00000 1.93581 A2 1.94780 0.00000 0.00013 -0.00007 0.00006 1.94786 A3 1.93301 -0.00001 0.00005 -0.00006 -0.00001 1.93300 A4 1.86002 0.00000 -0.00014 0.00001 -0.00014 1.85988 A5 1.90144 0.00001 -0.00010 0.00008 -0.00002 1.90142 A6 1.88327 0.00001 -0.00005 0.00015 0.00010 1.88337 A7 2.09947 0.00001 0.00009 -0.00001 0.00008 2.09955 A8 2.10690 -0.00002 -0.00015 -0.00001 -0.00015 2.10675 A9 2.07667 0.00001 0.00006 0.00002 0.00008 2.07675 A10 2.09924 0.00001 0.00000 0.00000 0.00000 2.09924 A11 2.03592 0.00009 0.00018 0.00011 0.00029 2.03621 A12 2.14480 -0.00010 -0.00017 -0.00008 -0.00026 2.14454 A13 2.06395 0.00002 -0.00003 0.00004 0.00002 2.06397 A14 2.14445 -0.00008 -0.00023 -0.00001 -0.00024 2.14422 A15 2.07359 0.00006 0.00025 -0.00002 0.00023 2.07382 A16 2.13963 -0.00002 0.00000 -0.00004 -0.00004 2.13958 A17 2.06476 0.00003 0.00022 0.00002 0.00024 2.06500 A18 2.07875 0.00000 -0.00022 0.00002 -0.00020 2.07855 A19 2.05625 -0.00001 0.00001 0.00000 0.00001 2.05626 A20 2.11601 -0.00006 -0.00006 -0.00009 -0.00015 2.11586 A21 2.11092 0.00007 0.00005 0.00009 0.00014 2.11106 A22 2.12931 -0.00001 -0.00004 0.00000 -0.00004 2.12927 A23 2.07106 -0.00001 -0.00019 0.00001 -0.00018 2.07088 A24 2.08269 0.00001 0.00023 0.00000 0.00023 2.08292 A25 1.94520 -0.00003 -0.00003 -0.00021 -0.00025 1.94495 A26 1.94432 0.00000 -0.00004 0.00003 -0.00001 1.94431 A27 1.93845 0.00001 -0.00008 0.00017 0.00008 1.93853 A28 1.88634 0.00000 0.00000 -0.00009 -0.00009 1.88625 A29 1.87448 0.00001 0.00013 0.00014 0.00027 1.87475 A30 1.87176 0.00000 0.00004 -0.00003 0.00000 1.87176 A31 1.96057 0.00001 0.00005 0.00004 0.00009 1.96066 A32 1.95399 -0.00002 0.00006 -0.00011 -0.00006 1.95393 A33 1.91982 0.00000 0.00007 -0.00005 0.00002 1.91984 A34 1.87090 0.00001 -0.00002 0.00006 0.00004 1.87094 A35 1.87014 0.00000 -0.00012 0.00008 -0.00004 1.87010 A36 1.88470 0.00000 -0.00005 -0.00001 -0.00006 1.88465 A37 2.11745 -0.00007 -0.00002 -0.00007 -0.00009 2.11736 A38 2.09405 0.00001 0.00001 0.00002 0.00002 2.09408 A39 2.16307 -0.00001 -0.00006 -0.00001 -0.00006 2.16300 A40 2.02586 0.00000 0.00007 -0.00002 0.00005 2.02591 A41 2.09432 -0.00001 0.00003 -0.00003 0.00000 2.09432 A42 2.02572 0.00000 -0.00003 0.00003 0.00000 2.02572 A43 2.16295 0.00000 -0.00001 0.00000 -0.00001 2.16294 A44 2.11742 -0.00003 -0.00010 -0.00009 -0.00019 2.11723 A45 2.03578 0.00003 0.00004 0.00009 0.00013 2.03591 A46 2.14509 -0.00004 -0.00007 -0.00016 -0.00023 2.14486 A47 2.09921 0.00002 0.00004 0.00004 0.00007 2.09928 A48 2.07685 0.00001 -0.00007 0.00004 -0.00004 2.07681 A49 2.09915 -0.00001 -0.00006 -0.00003 -0.00010 2.09905 A50 2.10704 0.00001 0.00013 0.00000 0.00013 2.10717 A51 2.12917 0.00000 0.00004 -0.00003 0.00000 2.12918 A52 2.07064 0.00002 0.00014 0.00008 0.00022 2.07086 A53 2.08325 -0.00002 -0.00018 -0.00004 -0.00022 2.08303 A54 2.05624 0.00000 0.00002 0.00000 0.00002 2.05626 A55 2.10914 -0.00001 -0.00027 0.00006 -0.00021 2.10894 A56 2.11780 0.00001 0.00025 -0.00006 0.00019 2.11799 A57 2.13976 -0.00001 -0.00008 0.00002 -0.00005 2.13970 A58 2.07826 0.00002 0.00017 0.00003 0.00020 2.07847 A59 2.06512 -0.00001 -0.00009 -0.00006 -0.00015 2.06497 A60 2.06392 -0.00001 0.00006 -0.00006 0.00000 2.06391 A61 2.14494 -0.00001 -0.00001 -0.00006 -0.00006 2.14487 A62 2.07319 0.00003 -0.00006 0.00012 0.00006 2.07324 A63 1.95380 0.00000 -0.00010 0.00003 -0.00007 1.95373 A64 1.91967 0.00001 -0.00008 0.00009 0.00001 1.91968 A65 1.96069 0.00002 -0.00003 0.00009 0.00005 1.96075 A66 1.88455 0.00000 0.00008 0.00000 0.00008 1.88463 A67 1.87112 -0.00001 0.00007 -0.00008 -0.00001 1.87111 A68 1.87031 -0.00002 0.00008 -0.00014 -0.00006 1.87024 A69 1.94442 0.00000 -0.00008 0.00002 -0.00006 1.94436 A70 1.93987 0.00000 -0.00007 0.00001 -0.00006 1.93981 A71 1.94387 0.00000 0.00011 -0.00003 0.00008 1.94395 A72 1.87039 -0.00001 0.00003 -0.00010 -0.00007 1.87032 A73 1.88460 0.00000 0.00000 0.00004 0.00003 1.88463 A74 1.87741 0.00001 0.00002 0.00006 0.00008 1.87749 A75 1.93570 0.00000 0.00009 -0.00002 0.00007 1.93576 A76 1.94794 -0.00001 0.00002 -0.00007 -0.00005 1.94789 A77 1.93294 0.00000 0.00010 -0.00005 0.00005 1.93299 A78 1.85975 0.00001 -0.00008 0.00008 0.00001 1.85975 A79 1.90132 0.00000 -0.00004 0.00004 0.00000 1.90132 A80 1.88370 0.00000 -0.00010 0.00003 -0.00007 1.88363 D1 -0.86204 0.00000 -0.00054 -0.00045 -0.00099 -0.86303 D2 2.29805 0.00000 -0.00066 -0.00047 -0.00113 2.29692 D3 1.20906 -0.00001 -0.00057 -0.00055 -0.00112 1.20794 D4 -1.91404 -0.00001 -0.00069 -0.00057 -0.00126 -1.91530 D5 -2.97556 0.00000 -0.00051 -0.00045 -0.00096 -2.97651 D6 0.18453 0.00000 -0.00063 -0.00046 -0.00110 0.18343 D7 3.10581 0.00001 -0.00013 0.00031 0.00018 3.10599 D8 0.04796 0.00000 -0.00016 0.00000 -0.00017 0.04779 D9 -0.05395 0.00001 -0.00001 0.00033 0.00031 -0.05364 D10 -3.11181 0.00000 -0.00005 0.00001 -0.00003 -3.11184 D11 -3.12556 0.00000 0.00016 -0.00012 0.00005 -3.12551 D12 -0.00134 0.00001 0.00023 0.00009 0.00032 -0.00103 D13 0.03429 0.00000 0.00004 -0.00013 -0.00009 0.03420 D14 -3.12468 0.00000 0.00011 0.00007 0.00018 -3.12450 D15 0.03081 -0.00001 -0.00002 -0.00021 -0.00023 0.03059 D16 -3.05772 -0.00002 0.00002 -0.00040 -0.00038 -3.05810 D17 3.08326 0.00001 0.00004 0.00013 0.00017 3.08343 D18 -0.00527 0.00000 0.00007 -0.00006 0.00002 -0.00525 D19 -2.25239 0.00000 -0.00029 0.00069 0.00040 -2.25199 D20 0.97533 -0.00001 -0.00033 0.00036 0.00003 0.97536 D21 0.01325 0.00000 0.00002 -0.00011 -0.00010 0.01315 D22 -3.11779 0.00000 0.00010 -0.00022 -0.00012 -3.11791 D23 3.10398 0.00000 -0.00003 0.00007 0.00004 3.10402 D24 -0.02706 0.00000 0.00005 -0.00004 0.00002 -0.02704 D25 -1.50449 0.00002 -0.00024 0.00180 0.00157 -1.50292 D26 0.60171 0.00002 -0.00018 0.00183 0.00165 0.60335 D27 2.69724 0.00001 -0.00016 0.00171 0.00155 2.69879 D28 1.69045 0.00002 -0.00019 0.00161 0.00142 1.69186 D29 -2.48655 0.00001 -0.00014 0.00164 0.00150 -2.48505 D30 -0.39101 0.00000 -0.00012 0.00152 0.00140 -0.38961 D31 -0.03272 0.00001 0.00001 0.00030 0.00031 -0.03240 D32 3.10527 0.00001 0.00048 0.00037 0.00085 3.10612 D33 3.09824 0.00001 -0.00007 0.00041 0.00034 3.09857 D34 -0.04696 0.00001 0.00039 0.00048 0.00087 -0.04609 D35 0.00829 0.00000 -0.00004 -0.00017 -0.00021 0.00808 D36 -3.11581 -0.00001 -0.00010 -0.00038 -0.00048 -3.11629 D37 -3.12971 -0.00001 -0.00050 -0.00024 -0.00075 -3.13046 D38 0.02937 -0.00001 -0.00056 -0.00045 -0.00101 0.02836 D39 0.42727 0.00000 -0.00750 -0.00564 -0.01313 0.41414 D40 2.53573 -0.00002 -0.00754 -0.00588 -0.01342 2.52231 D41 -1.66211 0.00000 -0.00758 -0.00579 -0.01337 -1.67547 D42 -2.71803 0.00000 -0.00702 -0.00556 -0.01258 -2.73062 D43 -0.60958 -0.00001 -0.00706 -0.00581 -0.01287 -0.62245 D44 1.47577 0.00000 -0.00710 -0.00572 -0.01282 1.46296 D45 -3.11700 0.00000 0.00051 -0.00035 0.00015 -3.11685 D46 0.04721 -0.00002 -0.00063 0.00025 -0.00038 0.04683 D47 3.13389 -0.00001 -0.00034 0.00007 -0.00027 3.13362 D48 -0.02801 -0.00002 -0.00056 -0.00016 -0.00072 -0.02873 D49 -0.02860 0.00001 0.00071 -0.00048 0.00023 -0.02837 D50 3.09269 0.00000 0.00049 -0.00072 -0.00022 3.09247 D51 -3.11615 -0.00002 -0.00008 -0.00028 -0.00036 -3.11651 D52 0.04743 -0.00001 0.00015 -0.00002 0.00013 0.04755 D53 -2.25344 0.00001 0.00081 0.00081 0.00162 -2.25181 D54 0.97281 0.00002 0.00074 0.00128 0.00202 0.97483 D55 -3.11178 0.00001 0.00002 0.00043 0.00045 -3.11133 D56 0.04855 0.00001 0.00008 0.00038 0.00046 0.04900 D57 -0.05248 0.00000 0.00008 -0.00003 0.00005 -0.05243 D58 3.10785 0.00000 0.00014 -0.00009 0.00006 3.10790 D59 3.08369 -0.00001 0.00000 -0.00045 -0.00045 3.08324 D60 -0.00582 -0.00001 0.00005 -0.00033 -0.00027 -0.00610 D61 0.02973 0.00000 -0.00008 0.00004 -0.00004 0.02968 D62 -3.05979 0.00000 -0.00002 0.00016 0.00013 -3.05966 D63 0.03435 0.00000 -0.00003 -0.00002 -0.00005 0.03429 D64 -3.12361 0.00000 0.00007 -0.00004 0.00003 -3.12358 D65 -3.12607 0.00000 -0.00010 0.00004 -0.00006 -3.12613 D66 -0.00084 0.00000 0.00001 0.00001 0.00003 -0.00082 D67 -0.86988 0.00000 0.00033 0.00028 0.00061 -0.86927 D68 1.20089 0.00001 0.00030 0.00032 0.00063 1.20152 D69 -2.98313 0.00000 0.00026 0.00028 0.00053 -2.98260 D70 2.29078 0.00000 0.00039 0.00022 0.00061 2.29139 D71 -1.92164 0.00001 0.00036 0.00027 0.00063 -1.92100 D72 0.17753 0.00000 0.00032 0.00022 0.00054 0.17807 D73 0.00638 0.00000 -0.00002 0.00006 0.00003 0.00641 D74 -3.13840 0.00000 -0.00001 -0.00002 -0.00004 -3.13844 D75 -3.11874 0.00000 -0.00013 0.00008 -0.00005 -3.11879 D76 0.01967 0.00000 -0.00013 0.00000 -0.00012 0.01954 D77 -0.03039 0.00000 0.00003 -0.00005 -0.00002 -0.03041 D78 3.10136 0.00000 0.00006 -0.00007 -0.00001 3.10135 D79 3.11441 0.00000 0.00002 0.00003 0.00005 3.11446 D80 -0.03703 0.00000 0.00005 0.00001 0.00007 -0.03697 D81 -0.80476 0.00001 0.00011 0.00003 0.00014 -0.80461 D82 1.27988 -0.00001 0.00005 -0.00007 -0.00002 1.27986 D83 -2.91015 0.00000 0.00010 -0.00001 0.00009 -2.91006 D84 2.33353 0.00001 0.00012 -0.00005 0.00007 2.33360 D85 -1.86501 -0.00001 0.00006 -0.00015 -0.00010 -1.86510 D86 0.22815 0.00000 0.00010 -0.00009 0.00002 0.22816 D87 0.01238 0.00000 0.00002 0.00000 0.00003 0.01241 D88 3.10409 0.00000 -0.00003 -0.00012 -0.00014 3.10394 D89 -3.11944 0.00000 -0.00001 0.00002 0.00001 -3.11943 D90 -0.02773 0.00000 -0.00006 -0.00010 -0.00016 -0.02789 D91 0.60160 0.00000 0.00062 0.00076 0.00137 0.60297 D92 2.69671 0.00001 0.00060 0.00084 0.00144 2.69815 D93 -1.50483 0.00000 0.00062 0.00078 0.00140 -1.50343 D94 -2.48765 0.00000 0.00067 0.00088 0.00155 -2.48610 D95 -0.39254 0.00001 0.00065 0.00096 0.00161 -0.39093 D96 1.68910 0.00001 0.00067 0.00091 0.00158 1.69068 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.021348 0.001800 NO RMS Displacement 0.003174 0.001200 NO Predicted change in Energy=-6.736156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004353 0.003330 -0.001763 2 6 0 -0.003378 0.002369 1.504085 3 6 0 1.214629 -0.000366 2.214634 4 6 0 1.215580 0.042036 3.622709 5 6 0 -0.013245 0.048707 4.284370 6 6 0 -1.228204 -0.000153 3.608791 7 6 0 -1.197316 -0.017767 2.214346 8 1 0 -2.131612 -0.031827 1.661677 9 6 0 -2.537114 -0.037044 4.355970 10 1 0 -2.437055 0.386141 5.357019 11 1 0 -3.313192 0.521315 3.828081 12 1 0 -2.896873 -1.064877 4.469174 13 1 0 -0.014006 0.103989 5.368595 14 6 0 2.483273 0.147460 4.439040 15 1 0 2.933105 -0.829404 4.636045 16 1 0 3.239613 0.756449 3.941173 17 1 0 2.267251 0.603148 5.406513 18 7 0 2.394514 0.058058 1.447061 19 6 0 3.341599 -0.774381 1.624770 20 6 0 4.566490 -0.667851 0.832798 21 7 0 5.517226 -1.494849 1.016380 22 6 0 6.720781 -1.399676 0.290244 23 6 0 7.170018 -2.575598 -0.347158 24 6 0 8.369619 -2.546140 -1.045904 25 6 0 9.164065 -1.400031 -1.103183 26 6 0 8.721898 -0.269699 -0.425317 27 6 0 7.510938 -0.234715 0.269302 28 6 0 7.137176 1.024279 1.017793 29 1 0 6.634343 0.803882 1.960876 30 1 0 8.033230 1.605048 1.241566 31 1 0 6.470811 1.669525 0.439063 32 1 0 9.341827 0.621411 -0.424571 33 6 0 10.460307 -1.395981 -1.873188 34 1 0 11.055521 -2.286509 -1.656739 35 1 0 10.278375 -1.383590 -2.952397 36 1 0 11.064201 -0.520095 -1.630841 37 1 0 8.701658 -3.449452 -1.548493 38 6 0 6.344802 -3.833801 -0.287690 39 1 0 6.048150 -4.057249 0.739435 40 1 0 5.420698 -3.737072 -0.865006 41 1 0 6.903081 -4.681412 -0.687272 42 1 0 4.589058 0.133064 0.087558 43 1 0 3.299751 -1.604375 2.336635 44 1 0 0.660136 0.777517 -0.391564 45 1 0 0.354613 -0.947943 -0.405383 46 1 0 -1.010436 0.173082 -0.387507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505848 0.000000 3 C 2.529495 1.410117 0.000000 4 C 3.824465 2.444586 1.408714 0.000000 5 C 4.286382 2.780688 2.407049 1.395653 0.000000 6 C 3.812338 2.435158 2.812669 2.444187 1.391014 7 C 2.516892 1.389375 2.412007 2.794482 2.385674 8 H 2.700648 2.134335 3.391767 3.880051 3.372312 9 C 5.040470 3.815051 4.319981 3.824478 2.526340 10 H 5.897552 4.573309 4.833090 4.058075 2.671946 11 H 5.087674 4.077392 4.834927 4.558691 3.364701 12 H 5.431115 4.278210 4.808386 4.342122 3.096697 13 H 5.371310 3.865861 3.386429 2.136314 1.085634 14 C 5.092130 3.849474 2.565013 1.511475 2.503253 15 H 5.552600 4.373095 3.082806 2.176270 3.094468 16 H 5.161128 4.126140 2.766635 2.169912 3.346605 17 H 5.896559 4.554738 3.414723 2.145417 2.601398 18 N 2.802971 2.399217 1.408798 2.474589 3.721251 19 C 3.800768 3.436099 2.339025 3.029563 4.359577 20 C 4.694633 4.667282 3.686459 4.417708 5.779340 21 N 5.811109 5.740783 4.709738 5.259195 6.606696 22 C 6.876127 6.975204 5.998255 6.594779 7.962284 23 C 7.631629 7.844146 6.975762 7.620183 8.940765 24 C 8.815522 9.116163 8.264742 8.926079 10.267300 25 C 9.340366 9.633618 8.726999 9.359062 10.739999 26 C 8.740790 8.940194 7.962473 8.533962 9.929010 27 C 7.523944 7.618783 6.594145 7.138170 8.533137 28 C 7.285826 7.229682 6.128531 6.543370 7.921539 29 H 6.968868 6.701524 5.484935 5.718837 7.082326 30 H 8.289398 8.199059 7.072308 7.388722 8.742231 31 H 6.700618 6.769698 5.793845 6.356240 7.710798 32 H 9.376133 9.562206 8.567576 9.096815 10.489017 33 C 10.722379 11.083775 10.204930 10.850703 12.235110 34 H 11.415039 11.727277 10.819295 11.406978 12.777620 35 H 10.787229 11.291394 10.524402 11.287104 12.662532 36 H 11.200034 11.514862 10.586400 11.176364 12.570722 37 H 9.492561 9.849414 9.061618 9.745419 11.054815 38 C 7.424089 7.630600 6.875720 7.524776 8.740844 39 H 7.326014 7.327086 6.480543 6.962122 8.134245 40 H 6.645824 7.001187 6.413905 7.218329 8.389036 41 H 8.374329 8.627806 7.917811 8.557720 9.743038 42 H 4.596111 4.807713 3.991119 4.887324 6.229087 43 H 4.355448 3.766355 2.633527 2.951004 4.183574 44 H 1.092179 2.152810 2.775759 4.118719 4.780059 45 H 1.093932 2.162711 2.915822 4.236373 4.808577 46 H 1.090787 2.149751 3.428139 4.588481 4.778733 6 7 8 9 10 6 C 0.000000 7 C 1.394898 0.000000 8 H 2.146720 1.085611 0.000000 9 C 1.507608 2.526258 2.724642 0.000000 10 H 2.160287 3.402423 3.731427 1.091419 0.000000 11 H 2.160368 2.715084 2.528914 1.092122 1.767354 12 H 2.158322 3.011508 3.087857 1.094844 1.762145 13 H 2.140568 3.371103 4.271294 2.722384 2.439448 14 C 3.806070 4.303870 5.389162 5.024463 5.010916 15 H 4.365708 4.856311 5.927425 5.534399 5.553015 16 H 4.543602 4.823658 5.887915 5.845704 5.862278 17 H 3.976680 4.751703 5.811797 4.959375 4.709568 18 N 4.219070 3.673652 4.532103 5.726408 6.224104 19 C 5.041713 4.639160 5.523476 6.523985 6.976340 20 C 6.459910 5.962612 6.779096 7.954360 8.404112 21 N 7.379400 6.978679 7.814190 8.840274 9.254720 22 C 8.726843 8.264872 9.061827 10.202721 10.617312 23 C 9.633929 9.116802 9.850204 11.081158 11.558779 24 C 10.966606 10.418644 11.132323 12.427092 12.898832 25 C 11.496157 10.966990 11.709345 12.983746 13.398156 26 C 10.740169 10.267526 11.054900 12.234385 12.585220 27 C 9.358409 8.925466 9.744673 10.849114 11.190750 28 C 8.817160 8.484183 9.350956 10.288912 10.531002 29 H 8.073521 7.878721 8.810784 9.516262 9.695285 30 H 9.693018 9.422463 10.304362 11.141281 11.315898 31 H 8.491751 8.049767 8.853873 9.969816 10.255897 32 H 11.330486 10.883288 11.679852 12.821714 13.123421 33 C 12.985443 12.430107 13.149624 14.476949 14.892742 34 H 13.558876 13.048544 13.783902 15.032381 15.439736 35 H 13.317825 12.659076 13.308822 14.814256 15.292498 36 H 13.372633 12.860116 13.609135 14.868456 15.229424 37 H 11.708860 11.132165 11.804452 13.145996 13.655357 38 C 9.339692 8.815092 9.492346 10.717619 11.260180 39 H 8.811275 8.425530 9.163136 10.146336 10.633179 40 H 8.842360 8.192298 8.783528 10.211541 10.837839 41 H 10.319309 9.787001 10.428896 11.667121 12.225043 42 H 6.801277 6.166693 6.904524 8.308465 8.786212 43 H 4.969335 4.770313 5.694575 6.372066 6.782021 44 H 4.491486 3.297480 3.558749 5.781435 6.541557 45 H 4.417829 3.183817 3.360554 5.644670 6.540525 46 H 4.005975 2.615528 2.344819 4.987531 5.922855 11 12 13 14 15 11 H 0.000000 12 H 1.760775 0.000000 13 H 3.664966 3.238229 0.000000 14 C 5.840552 5.515128 2.665026 0.000000 15 H 6.441543 5.837117 3.176998 1.093354 0.000000 16 H 6.557998 6.422809 3.612378 1.091233 1.758329 17 H 5.799956 5.507185 2.335536 1.091018 1.757608 18 N 6.201756 6.196202 4.602337 2.994630 3.353698 19 C 7.128790 6.862474 5.103709 3.083282 3.039354 20 C 8.513238 8.311597 6.492313 4.243760 4.142310 21 N 9.484032 9.105148 7.217519 4.859697 4.496940 22 C 10.811435 10.491655 8.567848 6.128835 5.792900 23 C 11.701333 11.261511 9.563484 7.231066 6.770003 24 C 13.025094 12.631075 10.883664 8.484642 8.049062 25 C 13.553261 13.290211 11.330621 8.817252 8.490536 26 C 12.789077 12.632663 10.489284 7.921896 7.709784 27 C 11.419207 11.253916 9.096279 6.542949 6.354420 28 C 10.833323 10.814746 8.421153 5.842307 5.848256 29 H 10.125204 10.031346 7.503529 4.878890 4.850084 30 H 11.687850 11.705260 9.167527 6.568898 6.592444 31 H 10.417799 10.558042 8.294820 5.849526 6.031141 32 H 13.350827 13.288268 11.016356 8.421348 8.293757 33 C 15.029629 14.790180 12.822034 10.288804 9.967441 34 H 15.634162 15.286873 13.326823 10.796580 10.377664 35 H 15.307980 15.125094 13.318593 10.850856 10.575659 36 H 15.414078 15.245279 13.119003 10.531923 10.270552 37 H 13.748861 13.282486 11.680576 9.351825 8.853777 38 C 11.365890 10.756544 9.377323 7.287237 6.701436 39 H 10.869118 10.142913 8.688772 6.638901 5.941890 40 H 10.790726 10.236019 9.118527 7.200761 6.701061 41 H 12.321892 11.649349 10.364346 8.314552 7.677003 42 H 8.751446 8.756299 7.005597 4.834246 4.935307 43 H 7.104505 6.575479 4.805442 2.855813 2.454037 44 H 5.801584 6.298691 5.838454 5.201494 5.746777 45 H 5.790832 5.860644 5.880584 5.403660 5.663804 46 H 4.816132 5.355234 5.842119 5.958374 6.464717 16 17 18 19 20 16 H 0.000000 17 H 1.765279 0.000000 18 N 2.724434 3.998822 0.000000 19 C 2.778410 4.165739 1.273383 0.000000 20 C 3.667591 5.274543 2.371021 1.462507 0.000000 21 N 4.337082 5.851256 3.514020 2.371195 1.273392 22 C 5.486045 7.072584 4.709544 3.686574 2.338996 23 C 6.703760 8.200383 5.741150 4.667942 3.436591 24 C 7.880037 9.422876 6.978438 5.962602 4.639103 25 C 8.074346 9.693034 7.379471 6.460207 5.042004 26 C 7.083407 8.742687 6.606740 5.779722 4.359908 27 C 5.719201 7.388451 5.258386 4.417230 3.029011 28 C 4.879434 6.569200 4.859084 4.243820 3.083172 29 H 3.930397 5.566345 4.335483 3.666885 2.777512 30 H 5.566575 7.183112 5.850686 5.274461 4.165507 31 H 4.851713 6.594136 4.497675 4.143736 3.040524 32 H 7.504330 9.167960 7.217030 6.492363 5.103628 33 C 9.517256 11.140768 8.842810 7.956010 6.526071 34 H 10.083879 11.639301 9.494398 8.518182 7.136201 35 H 10.081927 11.747196 9.142694 8.333095 6.889530 36 H 9.690257 11.321323 9.217983 8.384644 6.950654 37 H 8.812489 10.305206 7.813836 6.779074 5.523357 38 C 6.971074 8.290771 5.810396 4.694335 3.800148 39 H 6.427339 7.602376 5.548472 4.345856 3.700278 40 H 6.931682 8.253102 5.376472 4.393083 3.610032 41 H 8.025822 9.303317 6.880779 5.770146 4.886609 42 H 4.130370 5.822632 2.582614 2.177759 1.094238 43 H 2.855109 3.919612 2.091525 1.094254 2.177896 44 H 5.042496 6.019213 2.627971 3.696517 4.341400 45 H 5.488235 6.312068 2.933391 3.615762 4.399029 46 H 6.094318 6.670746 3.869439 4.887448 5.770478 21 22 23 24 25 21 N 0.000000 22 C 1.408857 0.000000 23 C 2.399787 1.410988 0.000000 24 C 3.673469 2.412123 1.388580 0.000000 25 C 4.219120 2.812698 2.435109 1.395704 0.000000 26 C 3.721479 2.406936 2.780578 2.385668 1.390203 27 C 2.474056 1.407807 2.444583 2.794599 2.444280 28 C 2.995037 2.564814 3.850102 4.304143 3.805798 29 H 2.724736 2.766614 4.127330 4.824371 4.543697 30 H 3.998793 3.414074 4.554885 4.751635 3.975819 31 H 3.354979 3.082957 4.373568 4.856174 4.365125 32 H 4.602442 3.386094 3.865697 3.371145 2.139706 33 C 5.726554 4.320243 3.813956 2.525518 1.507702 34 H 6.200403 4.833961 4.110439 2.766694 2.160989 35 H 6.199364 4.813674 4.227297 2.937617 2.159063 36 H 6.223090 4.830064 4.586676 3.421664 2.159451 37 H 4.532069 3.392110 2.133717 1.085734 2.147614 38 C 2.802887 2.529888 1.505853 2.516514 3.812677 39 H 2.631439 2.777931 2.152804 3.295467 4.490543 40 H 2.928565 2.913458 2.162708 3.185463 4.419421 41 H 3.870039 3.429076 2.149741 2.615098 4.006556 42 H 2.091485 2.633366 3.766588 4.770274 4.969802 43 H 2.583073 3.991625 4.808845 6.167013 6.801785 44 H 5.544121 6.475836 7.322835 8.420866 8.807095 45 H 5.382666 6.419973 7.007310 8.197855 8.848602 46 H 6.882097 7.918626 8.629988 9.788416 10.320240 26 27 28 29 30 26 C 0.000000 27 C 1.396475 0.000000 28 C 2.503655 1.511622 0.000000 29 H 3.347294 2.169913 1.091248 0.000000 30 H 2.601430 2.145417 1.091000 1.765264 0.000000 31 H 3.094372 2.176421 1.093304 1.758407 1.757647 32 H 1.085536 2.136952 2.665183 3.613049 2.335804 33 C 2.527233 3.825909 5.025796 5.846147 4.959694 34 H 3.321102 4.525877 5.785142 6.494957 5.716522 35 H 3.170096 4.399769 5.606012 6.496480 5.618003 36 H 2.646199 4.039512 4.982156 5.854655 4.685482 37 H 3.372353 3.880300 5.389592 5.888999 5.811987 38 C 4.286298 3.824073 5.092453 5.162168 5.896651 39 H 4.780284 4.119775 5.204363 5.046398 6.021153 40 H 4.807694 4.233470 5.400157 5.484415 6.308820 41 H 4.779114 4.588861 5.959610 6.096996 6.672123 42 H 4.183973 2.950538 2.855259 2.853508 3.919285 43 H 6.229721 4.887119 4.834770 4.130424 5.822834 44 H 8.129564 6.956641 6.633192 6.420734 7.597002 45 H 8.394753 7.223357 7.205432 6.935639 8.257806 46 H 9.742475 8.556373 8.311618 8.022186 9.300124 31 32 33 34 35 31 H 0.000000 32 H 3.176026 0.000000 33 C 5.537139 2.723850 0.000000 34 H 6.407976 3.593186 1.092781 0.000000 35 H 5.943152 3.359621 1.094507 1.760099 0.000000 36 H 5.493466 2.392633 1.091145 1.766626 1.763421 37 H 5.927139 4.271410 2.723052 2.627703 2.953773 38 C 5.552534 5.371202 5.039260 5.143858 5.345765 39 H 5.750200 5.838928 5.777133 5.826743 6.218753 40 H 5.659913 5.879252 5.647547 5.872155 5.787323 41 H 6.464510 5.842639 4.985410 4.890622 5.234409 42 H 2.454640 4.805161 6.376054 7.121239 6.626455 43 H 4.937086 7.006073 8.309007 8.750103 8.759213 44 H 5.937134 8.683157 10.147051 10.911139 10.185224 45 H 6.706124 9.123226 10.221557 10.856661 10.254664 46 H 7.674087 10.362033 11.672495 12.379332 11.680717 36 37 38 39 40 36 H 0.000000 37 H 3.764243 0.000000 38 C 5.920931 2.700392 0.000000 39 H 6.579547 3.556000 1.092207 0.000000 40 H 6.540991 3.363715 1.093901 1.752268 0.000000 41 H 5.960017 2.343994 1.090773 1.776507 1.766586 42 H 6.731046 5.694258 4.354247 4.484710 4.071481 43 H 8.786536 6.905008 4.596712 4.015139 4.392872 44 H 10.557659 9.158157 7.320551 7.326993 6.577888 45 H 10.787959 8.788482 6.650143 6.587470 5.801355 46 H 12.158258 10.430504 8.376431 8.305982 7.541671 41 42 43 44 45 41 H 0.000000 42 H 5.397615 0.000000 43 H 5.621046 3.120794 0.000000 44 H 8.298296 4.010151 4.481523 0.000000 45 H 7.543254 4.397965 4.077181 1.752354 0.000000 46 H 9.288688 5.619753 5.399816 1.776561 1.766458 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.234689 -2.023379 1.824185 2 6 0 3.816123 -0.980770 0.906318 3 6 0 2.982699 -0.008889 0.315319 4 6 0 3.532924 0.992171 -0.509063 5 6 0 4.907561 0.968648 -0.749206 6 6 0 5.743902 -0.008947 -0.220281 7 6 0 5.173754 -0.973024 0.611121 8 1 0 5.807644 -1.733559 1.056456 9 6 0 7.217841 -0.031195 -0.536333 10 1 0 7.578334 0.956968 -0.827494 11 1 0 7.804373 -0.366586 0.321702 12 1 0 7.432695 -0.715283 -1.363705 13 1 0 5.336034 1.752537 -1.366077 14 6 0 2.711656 2.122218 -1.086184 15 1 0 2.230296 1.846951 -2.028491 16 1 0 1.923664 2.443932 -0.403279 17 1 0 3.351595 2.981799 -1.290930 18 7 0 1.621498 -0.038774 0.677188 19 6 0 0.702335 -0.043684 -0.204072 20 6 0 -0.701931 -0.043643 0.204541 21 7 0 -1.621318 -0.039761 -0.676504 22 6 0 -2.982437 -0.009415 -0.314137 23 6 0 -3.816250 -0.982874 -0.904071 24 6 0 -5.173161 -0.974781 -0.609316 25 6 0 -5.743788 -0.008759 0.220850 26 6 0 -4.907681 0.968004 0.749550 27 6 0 -3.532243 0.991452 0.509209 28 6 0 -2.711489 2.121806 1.086845 29 1 0 -1.922829 2.443122 0.404501 30 1 0 -3.351714 2.981456 1.290301 31 1 0 -2.231213 1.847011 2.029785 32 1 0 -5.335871 1.751337 1.367151 33 6 0 -7.220025 -0.027145 0.526718 34 1 0 -7.812981 -0.179377 -0.378488 35 1 0 -7.470106 -0.838939 1.216932 36 1 0 -7.542491 0.907973 0.987335 37 1 0 -5.806813 -1.736697 -1.052927 38 6 0 -3.233819 -2.027189 -1.819370 39 1 0 -2.600648 -1.568013 -2.581715 40 1 0 -2.601902 -2.733905 -1.273611 41 1 0 -4.024943 -2.594726 -2.311113 42 1 0 -0.889038 -0.067471 1.282400 43 1 0 0.889650 -0.068137 -1.281897 44 1 0 2.597140 -1.563446 2.582373 45 1 0 2.607541 -2.735057 1.279313 46 1 0 4.026366 -2.585769 2.320957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8165016 0.0927294 0.0902476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7012934495 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.49D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000003 -0.000022 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338478260 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009891 -0.000006466 -0.000050915 2 6 -0.000012299 -0.000005959 0.000025930 3 6 -0.000057263 -0.000043506 0.000061684 4 6 -0.000009293 0.000014515 -0.000067257 5 6 -0.000021565 0.000027914 0.000005703 6 6 0.000021528 0.000013967 -0.000024886 7 6 0.000032327 0.000005248 -0.000012631 8 1 -0.000005058 -0.000002653 0.000000485 9 6 -0.000014873 -0.000015251 0.000011196 10 1 0.000002514 0.000010288 0.000008671 11 1 -0.000008605 0.000006725 0.000004364 12 1 -0.000017187 -0.000004869 0.000000138 13 1 0.000003133 -0.000005853 0.000001303 14 6 0.000028723 -0.000032518 0.000045618 15 1 0.000003744 0.000016950 -0.000015746 16 1 -0.000002752 0.000020878 -0.000010862 17 1 -0.000005318 -0.000011285 -0.000007754 18 7 0.000079220 0.000023014 -0.000006169 19 6 -0.000037081 0.000008731 0.000015350 20 6 0.000029341 -0.000044099 -0.000040907 21 7 -0.000030861 0.000040666 0.000048211 22 6 0.000018536 -0.000097959 -0.000064984 23 6 -0.000026702 0.000083607 0.000028656 24 6 0.000019904 0.000006279 -0.000010486 25 6 -0.000004074 -0.000033596 -0.000003761 26 6 -0.000020331 -0.000002419 0.000015011 27 6 0.000041084 0.000070822 0.000031113 28 6 0.000010208 -0.000054584 -0.000029339 29 1 -0.000000930 -0.000001708 0.000006692 30 1 -0.000002639 0.000011401 -0.000004031 31 1 -0.000011618 0.000009584 0.000003470 32 1 0.000002828 0.000003815 0.000000021 33 6 0.000002680 0.000017496 0.000004344 34 1 0.000002090 -0.000005304 -0.000002548 35 1 0.000003114 -0.000006090 0.000000104 36 1 -0.000002392 0.000000160 0.000003951 37 1 -0.000001176 0.000000919 0.000004831 38 6 -0.000029621 -0.000040501 0.000004449 39 1 0.000003580 0.000003565 0.000001717 40 1 0.000005722 0.000002979 -0.000003342 41 1 0.000001175 0.000006027 0.000004251 42 1 0.000007885 0.000009052 0.000002276 43 1 0.000001080 -0.000003363 -0.000005132 44 1 0.000000335 0.000001904 0.000006385 45 1 0.000005728 0.000001765 0.000007316 46 1 0.000005053 -0.000000288 0.000007512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097959 RMS 0.000025017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067169 RMS 0.000012565 Search for a local minimum. Step number 11 out of a maximum of 100 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 1 2 3 4 5 6 7 8 9 10 11 DE= -7.76D-07 DEPred=-6.74D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.27D-02 DXMaxT set to 3.64D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00397 0.00592 0.00663 0.00720 Eigenvalues --- 0.00729 0.01255 0.01454 0.01487 0.01518 Eigenvalues --- 0.01540 0.01564 0.01579 0.01700 0.01758 Eigenvalues --- 0.01920 0.01977 0.02033 0.02107 0.02132 Eigenvalues --- 0.02148 0.02176 0.02189 0.02191 0.02200 Eigenvalues --- 0.02215 0.02260 0.02434 0.03041 0.03760 Eigenvalues --- 0.05065 0.06930 0.06980 0.07055 0.07084 Eigenvalues --- 0.07128 0.07155 0.07165 0.07174 0.07193 Eigenvalues --- 0.07204 0.07222 0.07267 0.15471 0.15988 Eigenvalues --- 0.15994 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16029 0.16037 0.16074 Eigenvalues --- 0.16141 0.16705 0.22005 0.22015 0.23047 Eigenvalues --- 0.23454 0.23482 0.23559 0.23859 0.24929 Eigenvalues --- 0.24960 0.24968 0.24984 0.24992 0.24998 Eigenvalues --- 0.25014 0.25160 0.25579 0.30313 0.30459 Eigenvalues --- 0.30936 0.31027 0.31114 0.31346 0.31576 Eigenvalues --- 0.31941 0.32076 0.32515 0.33914 0.34258 Eigenvalues --- 0.34321 0.34328 0.34348 0.34363 0.34375 Eigenvalues --- 0.34385 0.34477 0.34497 0.34519 0.34557 Eigenvalues --- 0.34567 0.34613 0.34647 0.34744 0.34820 Eigenvalues --- 0.34905 0.35087 0.35231 0.35317 0.36035 Eigenvalues --- 0.36522 0.39839 0.41729 0.42354 0.42803 Eigenvalues --- 0.44239 0.44666 0.44816 0.45813 0.46169 Eigenvalues --- 0.46768 0.46867 0.47165 0.47909 0.51089 Eigenvalues --- 0.75441 0.75898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.14922555D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50175 -0.34931 -0.27401 0.24746 -0.12589 Iteration 1 RMS(Cart)= 0.00393409 RMS(Int)= 0.00002230 Iteration 2 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84564 0.00003 0.00001 0.00007 0.00008 2.84572 R2 2.06392 0.00000 0.00004 0.00000 0.00004 2.06396 R3 2.06723 0.00000 -0.00001 -0.00001 -0.00002 2.06722 R4 2.06129 -0.00001 -0.00002 -0.00002 -0.00004 2.06125 R5 2.66473 0.00000 -0.00012 0.00003 -0.00009 2.66464 R6 2.62554 -0.00001 0.00005 -0.00005 0.00000 2.62554 R7 2.66208 -0.00005 0.00007 -0.00014 -0.00007 2.66201 R8 2.66224 0.00006 -0.00004 0.00011 0.00006 2.66231 R9 2.63740 0.00001 -0.00006 0.00007 0.00001 2.63741 R10 2.85627 0.00003 -0.00002 0.00007 0.00005 2.85632 R11 2.62864 0.00000 0.00010 -0.00003 0.00007 2.62870 R12 2.05155 0.00000 -0.00005 0.00000 -0.00005 2.05150 R13 2.63598 0.00001 -0.00009 0.00006 -0.00003 2.63594 R14 2.84897 0.00005 -0.00012 0.00012 -0.00001 2.84896 R15 2.05151 0.00000 0.00001 0.00001 0.00002 2.05153 R16 2.06248 0.00001 -0.00008 0.00001 -0.00007 2.06242 R17 2.06381 0.00001 0.00008 0.00004 0.00012 2.06393 R18 2.06896 0.00001 -0.00007 0.00003 -0.00003 2.06892 R19 2.06614 -0.00002 0.00000 -0.00004 -0.00004 2.06610 R20 2.06213 0.00001 -0.00001 0.00004 0.00003 2.06216 R21 2.06173 -0.00001 0.00002 -0.00003 0.00000 2.06172 R22 2.40635 -0.00002 -0.00003 -0.00003 -0.00006 2.40628 R23 2.76374 0.00002 0.00002 0.00005 0.00007 2.76381 R24 2.06784 0.00000 0.00001 0.00000 0.00001 2.06785 R25 2.40636 -0.00003 -0.00003 -0.00003 -0.00006 2.40630 R26 2.06781 0.00001 0.00001 0.00001 0.00002 2.06783 R27 2.66235 0.00002 0.00011 0.00007 0.00018 2.66253 R28 2.66638 -0.00007 0.00012 -0.00014 -0.00002 2.66636 R29 2.66037 0.00003 -0.00024 0.00008 -0.00016 2.66021 R30 2.62404 0.00002 -0.00014 0.00005 -0.00009 2.62395 R31 2.84565 0.00003 -0.00003 0.00008 0.00005 2.84569 R32 2.63750 0.00000 0.00012 -0.00002 0.00010 2.63760 R33 2.05174 0.00000 0.00001 -0.00001 0.00000 2.05174 R34 2.62710 0.00001 -0.00012 0.00003 -0.00009 2.62701 R35 2.84914 0.00000 0.00000 0.00000 0.00001 2.84915 R36 2.63896 -0.00002 0.00017 -0.00005 0.00012 2.63908 R37 2.05137 0.00001 -0.00002 0.00001 -0.00001 2.05136 R38 2.85655 -0.00004 0.00005 -0.00011 -0.00006 2.85649 R39 2.06216 0.00001 0.00000 0.00001 0.00001 2.06217 R40 2.06169 0.00000 -0.00001 0.00001 0.00000 2.06169 R41 2.06604 0.00001 -0.00001 0.00002 0.00001 2.06606 R42 2.06506 0.00000 0.00001 0.00001 0.00001 2.06507 R43 2.06832 0.00000 0.00001 0.00000 0.00001 2.06833 R44 2.06196 0.00000 -0.00003 0.00000 -0.00003 2.06194 R45 2.06397 0.00000 -0.00001 -0.00001 -0.00001 2.06396 R46 2.06717 0.00000 0.00002 0.00000 0.00002 2.06719 R47 2.06126 -0.00001 0.00001 -0.00001 0.00000 2.06126 A1 1.93581 -0.00001 0.00001 -0.00004 -0.00003 1.93578 A2 1.94786 -0.00001 0.00003 -0.00004 0.00000 1.94786 A3 1.93300 0.00000 -0.00001 -0.00002 -0.00002 1.93298 A4 1.85988 0.00001 -0.00007 0.00002 -0.00005 1.85983 A5 1.90142 0.00001 -0.00002 0.00002 0.00000 1.90143 A6 1.88337 0.00001 0.00005 0.00006 0.00011 1.88348 A7 2.09955 0.00000 0.00002 -0.00002 0.00000 2.09955 A8 2.10675 0.00001 -0.00008 0.00004 -0.00004 2.10672 A9 2.07675 -0.00001 0.00006 -0.00002 0.00004 2.07678 A10 2.09924 0.00001 -0.00002 0.00003 0.00001 2.09925 A11 2.03621 0.00002 0.00008 0.00003 0.00011 2.03631 A12 2.14454 -0.00003 -0.00005 -0.00009 -0.00014 2.14440 A13 2.06397 0.00001 0.00000 0.00001 0.00001 2.06398 A14 2.14422 -0.00001 -0.00005 -0.00005 -0.00010 2.14411 A15 2.07382 0.00001 0.00005 0.00003 0.00009 2.07391 A16 2.13958 0.00000 -0.00001 -0.00001 -0.00002 2.13956 A17 2.06500 0.00000 0.00012 -0.00002 0.00010 2.06511 A18 2.07855 0.00001 -0.00011 0.00002 -0.00008 2.07847 A19 2.05626 -0.00001 0.00001 -0.00003 -0.00002 2.05624 A20 2.11586 -0.00002 0.00000 0.00001 0.00001 2.11588 A21 2.11106 0.00003 -0.00001 0.00001 0.00000 2.11106 A22 2.12927 0.00000 -0.00003 0.00002 -0.00001 2.12925 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0.00000 -0.00002 -0.00002 2.06389 A61 2.14487 -0.00002 -0.00007 -0.00004 -0.00012 2.14476 A62 2.07324 0.00003 0.00007 0.00007 0.00014 2.07339 A63 1.95373 0.00000 -0.00004 -0.00003 -0.00007 1.95366 A64 1.91968 0.00001 0.00001 0.00005 0.00007 1.91974 A65 1.96075 0.00001 0.00001 0.00007 0.00008 1.96082 A66 1.88463 0.00000 0.00004 0.00000 0.00004 1.88467 A67 1.87111 -0.00001 -0.00001 -0.00004 -0.00005 1.87106 A68 1.87024 -0.00001 -0.00001 -0.00005 -0.00006 1.87018 A69 1.94436 0.00000 -0.00003 0.00001 -0.00002 1.94435 A70 1.93981 0.00000 -0.00003 0.00002 -0.00001 1.93980 A71 1.94395 -0.00001 0.00004 -0.00003 0.00001 1.94396 A72 1.87032 -0.00001 -0.00003 -0.00003 -0.00006 1.87026 A73 1.88463 0.00000 0.00001 0.00001 0.00003 1.88466 A74 1.87749 0.00000 0.00004 0.00002 0.00005 1.87754 A75 1.93576 0.00000 0.00003 -0.00003 0.00001 1.93577 A76 1.94789 -0.00001 -0.00002 -0.00003 -0.00005 1.94783 A77 1.93299 0.00000 0.00003 -0.00002 0.00001 1.93300 A78 1.85975 0.00001 0.00000 0.00006 0.00006 1.85981 A79 1.90132 0.00000 -0.00001 0.00002 0.00001 1.90133 A80 1.88363 0.00000 -0.00004 0.00001 -0.00002 1.88360 D1 -0.86303 0.00000 -0.00061 -0.00035 -0.00096 -0.86399 D2 2.29692 0.00000 -0.00066 -0.00041 -0.00108 2.29584 D3 1.20794 0.00000 -0.00067 -0.00038 -0.00105 1.20689 D4 -1.91530 0.00000 -0.00073 -0.00044 -0.00117 -1.91647 D5 -2.97651 0.00000 -0.00059 -0.00034 -0.00093 -2.97744 D6 0.18343 0.00000 -0.00064 -0.00040 -0.00104 0.18239 D7 3.10599 0.00000 0.00008 -0.00004 0.00004 3.10603 D8 0.04779 0.00001 -0.00007 0.00043 0.00035 0.04815 D9 -0.05364 0.00000 0.00013 0.00002 0.00015 -0.05349 D10 -3.11184 0.00001 -0.00002 0.00049 0.00047 -3.11137 D11 -3.12551 0.00000 0.00004 0.00008 0.00011 -3.12539 D12 -0.00103 0.00000 0.00016 0.00008 0.00023 -0.00079 D13 0.03420 0.00000 -0.00002 0.00002 0.00000 0.03420 D14 -3.12450 0.00000 0.00010 0.00002 0.00012 -3.12439 D15 0.03059 0.00000 -0.00010 -0.00004 -0.00015 0.03044 D16 -3.05810 0.00000 -0.00013 0.00012 -0.00001 -3.05811 D17 3.08343 0.00000 0.00006 -0.00054 -0.00047 3.08296 D18 -0.00525 0.00000 0.00004 -0.00037 -0.00033 -0.00558 D19 -2.25199 0.00001 0.00012 0.00060 0.00072 -2.25126 D20 0.97536 0.00002 -0.00004 0.00108 0.00104 0.97640 D21 0.01315 0.00000 -0.00004 0.00003 0.00000 0.01315 D22 -3.11791 0.00000 -0.00003 -0.00005 -0.00008 -3.11799 D23 3.10402 0.00000 -0.00002 -0.00013 -0.00015 3.10387 D24 -0.02704 0.00000 -0.00001 -0.00021 -0.00023 -0.02727 D25 -1.50292 0.00002 0.00025 0.00166 0.00192 -1.50100 D26 0.60335 0.00001 0.00032 0.00163 0.00195 0.60530 D27 2.69879 0.00001 0.00028 0.00156 0.00184 2.70063 D28 1.69186 0.00002 0.00023 0.00183 0.00207 1.69393 D29 -2.48505 0.00001 0.00030 0.00180 0.00210 -2.48295 D30 -0.38961 0.00001 0.00026 0.00173 0.00199 -0.38763 D31 -0.03240 0.00000 0.00015 0.00000 0.00015 -0.03225 D32 3.10612 0.00000 0.00050 0.00002 0.00052 3.10664 D33 3.09857 0.00000 0.00014 0.00009 0.00023 3.09880 D34 -0.04609 0.00000 0.00049 0.00011 0.00060 -0.04548 D35 0.00808 0.00000 -0.00012 -0.00003 -0.00014 0.00793 D36 -3.11629 0.00000 -0.00023 -0.00003 -0.00026 -3.11656 D37 -3.13046 0.00000 -0.00047 -0.00005 -0.00052 -3.13097 D38 0.02836 0.00000 -0.00058 -0.00005 -0.00063 0.02773 D39 0.41414 0.00000 -0.01135 -0.00427 -0.01562 0.39852 D40 2.52231 -0.00001 -0.01150 -0.00437 -0.01587 2.50644 D41 -1.67547 0.00000 -0.01154 -0.00439 -0.01593 -1.69140 D42 -2.73062 0.00000 -0.01099 -0.00425 -0.01524 -2.74586 D43 -0.62245 -0.00001 -0.01114 -0.00435 -0.01549 -0.63794 D44 1.46296 0.00000 -0.01118 -0.00437 -0.01554 1.44742 D45 -3.11685 0.00000 -0.00003 0.00035 0.00031 -3.11654 D46 0.04683 0.00000 -0.00002 -0.00021 -0.00022 0.04660 D47 3.13362 -0.00001 -0.00005 -0.00074 -0.00080 3.13282 D48 -0.02873 0.00001 -0.00010 -0.00010 -0.00020 -0.02892 D49 -0.02837 -0.00001 -0.00007 -0.00023 -0.00030 -0.02867 D50 3.09247 0.00000 -0.00011 0.00041 0.00030 3.09277 D51 -3.11651 0.00001 -0.00011 0.00047 0.00036 -3.11615 D52 0.04755 -0.00001 -0.00006 -0.00023 -0.00029 0.04726 D53 -2.25181 0.00001 0.00067 0.00104 0.00172 -2.25009 D54 0.97483 0.00001 0.00081 0.00084 0.00165 0.97649 D55 -3.11133 0.00000 0.00022 -0.00008 0.00013 -3.11119 D56 0.04900 0.00000 0.00021 -0.00010 0.00011 0.04911 D57 -0.05243 0.00000 0.00007 0.00011 0.00018 -0.05225 D58 3.10790 0.00000 0.00006 0.00009 0.00015 3.10806 D59 3.08324 0.00000 -0.00020 0.00017 -0.00003 3.08322 D60 -0.00610 0.00000 -0.00019 0.00000 -0.00019 -0.00629 D61 0.02968 0.00000 -0.00006 -0.00004 -0.00010 0.02959 D62 -3.05966 0.00000 -0.00005 -0.00022 -0.00027 -3.05992 D63 0.03429 0.00000 -0.00005 -0.00007 -0.00011 0.03418 D64 -3.12358 0.00000 0.00000 -0.00005 -0.00005 -3.12363 D65 -3.12613 0.00000 -0.00004 -0.00005 -0.00009 -3.12622 D66 -0.00082 0.00000 0.00001 -0.00004 -0.00003 -0.00084 D67 -0.86927 0.00000 0.00028 0.00023 0.00051 -0.86876 D68 1.20152 0.00000 0.00029 0.00026 0.00055 1.20207 D69 -2.98260 0.00000 0.00024 0.00024 0.00049 -2.98211 D70 2.29139 0.00000 0.00027 0.00021 0.00049 2.29188 D71 -1.92100 0.00000 0.00028 0.00025 0.00053 -1.92048 D72 0.17807 0.00000 0.00024 0.00023 0.00046 0.17853 D73 0.00641 0.00000 0.00001 -0.00005 -0.00004 0.00637 D74 -3.13844 0.00000 -0.00002 0.00003 0.00002 -3.13842 D75 -3.11879 0.00000 -0.00004 -0.00006 -0.00010 -3.11889 D76 0.01954 0.00000 -0.00007 0.00002 -0.00004 0.01950 D77 -0.03041 0.00000 0.00001 0.00012 0.00013 -0.03028 D78 3.10135 0.00000 0.00003 0.00011 0.00014 3.10149 D79 3.11446 0.00000 0.00003 0.00004 0.00007 3.11452 D80 -0.03697 0.00000 0.00006 0.00003 0.00008 -0.03688 D81 -0.80461 0.00000 0.00002 -0.00008 -0.00006 -0.80468 D82 1.27986 0.00000 -0.00006 -0.00010 -0.00016 1.27970 D83 -2.91006 0.00000 -0.00001 -0.00009 -0.00009 -2.91015 D84 2.33360 0.00000 -0.00001 0.00000 0.00000 2.33360 D85 -1.86510 0.00000 -0.00008 -0.00002 -0.00010 -1.86520 D86 0.22816 0.00000 -0.00003 0.00000 -0.00003 0.22813 D87 0.01241 0.00000 0.00002 -0.00007 -0.00006 0.01235 D88 3.10394 0.00000 0.00001 0.00009 0.00010 3.10404 D89 -3.11943 0.00000 -0.00001 -0.00006 -0.00007 -3.11950 D90 -0.02789 0.00000 -0.00002 0.00010 0.00008 -0.02781 D91 0.60297 0.00001 0.00070 0.00115 0.00185 0.60483 D92 2.69815 0.00001 0.00073 0.00117 0.00190 2.70005 D93 -1.50343 0.00001 0.00073 0.00118 0.00192 -1.50151 D94 -2.48610 0.00000 0.00070 0.00098 0.00169 -2.48442 D95 -0.39093 0.00000 0.00074 0.00099 0.00173 -0.38919 D96 1.69068 0.00001 0.00074 0.00101 0.00175 1.69243 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.028327 0.001800 NO RMS Displacement 0.003934 0.001200 NO Predicted change in Energy=-3.313079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005244 -0.000896 -0.001835 2 6 0 -0.003753 0.000257 1.504055 3 6 0 1.214453 -0.001231 2.214167 4 6 0 1.215890 0.043101 3.622146 5 6 0 -0.012704 0.050590 4.284238 6 6 0 -1.227919 0.000717 3.609120 7 6 0 -1.197472 -0.018986 2.214711 8 1 0 -2.131899 -0.034124 1.662270 9 6 0 -2.536605 -0.034575 4.356761 10 1 0 -2.432356 0.376044 5.362566 11 1 0 -3.308564 0.536305 3.836145 12 1 0 -2.904698 -1.060691 4.457960 13 1 0 -0.013192 0.107276 5.368364 14 6 0 2.483954 0.149924 4.437767 15 1 0 2.935194 -0.826354 4.634331 16 1 0 3.239155 0.760028 3.939498 17 1 0 2.267930 0.605191 5.405435 18 7 0 2.394166 0.056799 1.446238 19 6 0 3.341224 -0.775578 1.624152 20 6 0 4.566135 -0.669287 0.832106 21 7 0 5.517191 -1.495690 1.016496 22 6 0 6.720863 -1.400177 0.290412 23 6 0 7.170028 -2.575510 -0.348106 24 6 0 8.369721 -2.545475 -1.046574 25 6 0 9.164284 -1.399320 -1.102625 26 6 0 8.722074 -0.269613 -0.423848 27 6 0 7.510970 -0.235263 0.270682 28 6 0 7.136859 1.022985 1.020190 29 1 0 6.635413 0.801571 1.963783 30 1 0 8.032552 1.604636 1.243116 31 1 0 6.469069 1.667845 0.442660 32 1 0 9.341929 0.621542 -0.422201 33 6 0 10.460651 -1.394696 -1.872423 34 1 0 11.055753 -2.285471 -1.656646 35 1 0 10.278879 -1.381447 -2.951657 36 1 0 11.064562 -0.519069 -1.629251 37 1 0 8.701859 -3.448265 -1.550034 38 6 0 6.344565 -3.833642 -0.290002 39 1 0 6.047291 -4.057779 0.736788 40 1 0 5.420832 -3.736312 -0.867827 41 1 0 6.902921 -4.681057 -0.689890 42 1 0 4.588651 0.131298 0.086493 43 1 0 3.299573 -1.605088 2.336598 44 1 0 0.658231 0.773540 -0.392924 45 1 0 0.354776 -0.952277 -0.404237 46 1 0 -1.011641 0.167174 -0.387440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505890 0.000000 3 C 2.529491 1.410067 0.000000 4 C 3.824439 2.444519 1.408678 0.000000 5 C 4.286389 2.780654 2.407031 1.395659 0.000000 6 C 3.812339 2.435135 2.812665 2.444211 1.391051 7 C 2.516905 1.389377 2.411991 2.794467 2.385678 8 H 2.700557 2.134296 3.391717 3.880047 3.372371 9 C 5.040464 3.815035 4.319984 3.824515 2.526379 10 H 5.899979 4.574652 4.832595 4.055812 2.668976 11 H 5.092209 4.080168 4.835023 4.556284 3.361459 12 H 5.424000 4.273950 4.808791 4.346974 3.103024 13 H 5.371294 3.865803 3.386421 2.136361 1.085607 14 C 5.092044 3.849384 2.564932 1.511501 2.503345 15 H 5.551720 4.372565 3.082040 2.176346 3.095432 16 H 5.161321 4.126147 2.766894 2.169861 3.346152 17 H 5.896883 4.554916 3.414931 2.145426 2.601145 18 N 2.803108 2.399283 1.408831 2.474490 3.721197 19 C 3.800370 3.435872 2.338992 3.029730 4.359753 20 C 4.694647 4.667300 3.686484 4.417688 5.779378 21 N 5.811084 5.740767 4.709711 5.259134 6.606729 22 C 6.876330 6.975286 5.998202 6.594561 7.962179 23 C 7.631060 7.843992 6.975745 7.620485 8.941289 24 C 8.815123 9.116004 8.264591 8.926084 10.267529 25 C 9.340641 9.633613 8.726715 9.358472 10.739536 26 C 8.741647 8.940341 7.962130 8.532916 9.927988 27 C 7.524804 7.618907 6.593787 7.137075 8.532058 28 C 7.287146 7.229691 6.127763 6.541270 7.919331 29 H 6.971796 6.703133 5.485799 5.718101 7.081380 30 H 8.290585 8.199044 7.071649 7.386817 8.740116 31 H 6.700672 6.767927 5.790945 6.351757 7.706271 32 H 9.377301 9.562334 8.567038 9.095265 10.487407 33 C 10.722721 11.083784 10.204614 10.850031 12.234562 34 H 11.415049 11.727201 10.819063 11.406612 12.777403 35 H 10.787519 11.291368 10.523998 11.286363 12.661974 36 H 11.200786 11.514987 10.586060 11.175400 12.569793 37 H 9.491835 9.849236 9.061595 9.745811 11.055511 38 C 7.422470 7.630109 6.875775 7.525779 8.742185 39 H 7.323731 7.326083 6.480320 6.963113 8.135517 40 H 6.644214 7.000992 6.414292 7.219790 8.390930 41 H 8.372578 8.627296 7.917889 8.558834 9.744552 42 H 4.596645 4.807996 3.991211 4.887140 6.228968 43 H 4.354712 3.765929 2.633452 2.951423 4.183987 44 H 1.092200 2.152839 2.776072 4.118896 4.780027 45 H 1.093923 2.162739 2.915402 4.236042 4.808594 46 H 1.090767 2.149756 3.428150 4.588471 4.778707 6 7 8 9 10 6 C 0.000000 7 C 1.394880 0.000000 8 H 2.146769 1.085621 0.000000 9 C 1.507605 2.526242 2.724715 0.000000 10 H 2.160119 3.404406 3.735064 1.091384 0.000000 11 H 2.160435 2.719210 2.536861 1.092184 1.767311 12 H 2.158403 3.005318 3.076840 1.094827 1.762279 13 H 2.140527 3.371052 4.271305 2.722329 2.434055 14 C 3.806169 4.303883 5.389189 5.024601 5.007643 15 H 4.366534 4.856474 5.927581 5.535752 5.548575 16 H 4.543177 4.823424 5.887671 5.845076 5.859915 17 H 3.976569 4.751771 5.811928 4.959091 4.706064 18 N 4.219089 3.673713 4.532131 5.726431 6.223734 19 C 5.041806 4.639069 5.523250 6.524195 6.973967 20 C 6.460014 5.962689 6.779105 7.954557 8.402183 21 N 7.379530 6.978760 7.814204 8.840581 9.251326 22 C 8.726939 8.265026 9.061981 10.202979 10.614289 23 C 9.634423 9.116957 9.850183 11.082006 11.555485 24 C 10.966917 10.418748 11.132329 12.427735 12.895628 25 C 11.496022 10.967043 11.709490 12.983768 13.395248 26 C 10.739659 10.267532 11.055138 12.233860 12.582558 27 C 9.357833 8.925413 9.744840 10.848507 11.187972 28 C 8.815730 8.483729 9.350915 10.287227 10.528278 29 H 8.073444 7.879745 8.812211 9.515851 9.693155 30 H 9.691587 9.421969 10.304237 11.139519 11.313426 31 H 8.488193 8.047448 8.852164 9.965972 10.252297 32 H 11.329548 10.883132 11.680053 12.820630 13.120884 33 C 12.985268 12.430169 13.149812 14.476925 14.889938 34 H 13.558892 13.048597 13.783974 15.032625 15.436388 35 H 13.317679 12.659159 13.309058 14.814306 15.290212 36 H 13.372203 12.860157 13.609404 14.868048 15.226738 37 H 11.709520 11.132386 11.804473 13.147114 13.652111 38 C 9.340662 8.815186 9.492004 10.719165 11.256435 39 H 8.811944 8.425123 9.162176 10.147593 10.628312 40 H 8.843887 8.192832 8.783583 10.213716 10.835213 41 H 10.320419 9.787133 10.428548 11.668896 12.221043 42 H 6.801356 6.166938 6.904798 8.308549 8.785863 43 H 4.969518 4.770114 5.694167 6.372483 6.777638 44 H 4.491233 3.297195 3.558225 5.780963 6.544876 45 H 4.418162 3.184242 3.361102 5.645296 6.541296 46 H 4.005867 2.615412 2.344528 4.987350 5.926604 11 12 13 14 15 11 H 0.000000 12 H 1.760727 0.000000 13 H 3.659404 3.248659 0.000000 14 C 5.836481 5.523004 2.665253 0.000000 15 H 6.440378 5.847253 3.178593 1.093332 0.000000 16 H 6.552355 6.428900 3.611856 1.091250 1.758349 17 H 5.793506 5.516245 2.335126 1.091016 1.757602 18 N 6.201832 6.196549 4.602282 2.994325 3.352105 19 C 7.129772 6.864642 5.103986 3.083488 3.037864 20 C 8.514024 8.313445 6.492375 4.243510 4.140236 21 N 9.485431 9.108300 7.217576 4.859390 4.494825 22 C 10.812567 10.494529 8.567702 6.128194 5.790526 23 C 11.704369 11.264682 9.564206 7.231311 6.768903 24 C 13.027688 12.633962 10.884013 8.484422 8.047492 25 C 13.553967 13.292671 11.330031 8.816059 8.487786 26 C 12.788014 12.634860 10.487928 7.919940 7.706043 27 C 11.417976 11.256144 9.094873 6.540937 6.350476 28 C 10.829280 10.816322 8.418335 5.838800 5.842606 29 H 10.122193 10.035072 7.501812 4.876459 4.844955 30 H 11.682724 11.707375 9.164811 6.565738 6.587344 31 H 10.411447 10.556281 8.289611 5.843467 6.023239 32 H 13.348249 13.290062 11.014237 8.418642 8.289220 33 C 15.030230 14.792494 12.821323 10.287471 9.964606 34 H 15.635434 15.289954 13.326573 10.795775 10.375398 35 H 15.309168 15.126534 13.317874 10.849402 10.572844 36 H 15.413343 15.247549 13.117758 10.530104 10.267108 37 H 13.752745 13.285657 11.681534 9.352169 8.852978 38 C 11.371210 10.760170 9.379180 7.288684 6.701988 39 H 10.873990 10.147303 8.690721 6.640736 5.942903 40 H 10.797452 10.239014 9.120958 7.202598 6.702238 41 H 12.328028 11.653188 10.366445 8.316159 7.677819 42 H 8.751567 8.756760 7.005405 4.833599 4.932935 43 H 7.106454 6.579478 4.806059 2.856608 2.453319 44 H 5.803168 6.292054 5.838421 5.201705 5.746087 45 H 5.797998 5.854647 5.880559 5.403077 5.662294 46 H 4.821907 5.345019 5.842069 5.958364 6.463961 16 17 18 19 20 16 H 0.000000 17 H 1.765282 0.000000 18 N 2.724864 3.998989 0.000000 19 C 2.780168 4.166124 1.273351 0.000000 20 C 3.668748 5.274598 2.371035 1.462546 0.000000 21 N 4.338394 5.850999 3.513999 2.371211 1.273361 22 C 5.486767 7.072027 4.709460 3.686590 2.338907 23 C 6.705306 8.200650 5.740869 4.667901 3.436109 24 C 7.880988 9.422683 6.978050 5.962473 4.638618 25 C 8.074215 9.691883 7.379124 6.460061 5.041736 26 C 7.082468 8.740812 6.606525 5.779606 4.359929 27 C 5.718323 7.386577 5.258223 4.417081 3.029130 28 C 4.876843 6.565926 4.858823 4.243399 3.083469 29 H 3.929345 5.564031 4.337132 3.668028 2.779574 30 H 5.564216 7.180157 5.850509 5.274387 4.166018 31 H 4.846066 6.588470 4.495272 4.141213 3.038916 32 H 7.502496 9.165319 7.216744 6.492146 5.103698 33 C 9.516895 11.139455 8.842428 7.955852 6.525796 34 H 10.084201 11.638503 9.494061 8.518061 7.135900 35 H 10.081252 11.745766 9.142140 8.332836 6.889083 36 H 9.689379 11.319519 9.217702 8.384532 6.950568 37 H 8.813957 10.305557 7.813457 6.779020 5.522818 38 C 6.973812 8.292176 5.809966 4.694230 3.799352 39 H 6.430727 7.604152 5.547827 4.345464 3.699295 40 H 6.934491 8.254893 5.376178 4.393253 3.609282 41 H 8.028687 9.304866 6.880347 5.770029 4.885829 42 H 4.130628 5.822496 2.582676 2.177818 1.094249 43 H 2.857746 3.920125 2.091499 1.094259 2.177935 44 H 5.042939 6.020003 2.628632 3.696866 4.342139 45 H 5.488138 6.311747 2.932849 3.614479 4.398201 46 H 6.094517 6.671195 3.869636 4.886995 5.770489 21 22 23 24 25 21 N 0.000000 22 C 1.408952 0.000000 23 C 2.400004 1.410979 0.000000 24 C 3.673585 2.412047 1.388532 0.000000 25 C 4.219152 2.812624 2.435113 1.395759 0.000000 26 C 3.721441 2.406904 2.780601 2.385684 1.390153 27 C 2.473877 1.407723 2.444565 2.794583 2.444268 28 C 2.994505 2.564633 3.850000 4.304111 3.805832 29 H 2.724919 2.766797 4.127386 4.824187 4.543343 30 H 3.998802 3.414245 4.555168 4.751819 3.975810 31 H 3.353105 3.082099 4.372952 4.856167 4.365729 32 H 4.602297 3.386023 3.865719 3.371205 2.139724 33 C 5.726591 4.320174 3.813930 2.525532 1.507707 34 H 6.200411 4.833844 4.110384 2.766687 2.160985 35 H 6.199432 4.813610 4.227199 2.937548 2.159065 36 H 6.223109 4.830029 4.586685 3.421696 2.159453 37 H 4.532299 3.392087 2.133738 1.085734 2.147600 38 C 2.803123 2.529869 1.505877 2.516552 3.812754 39 H 2.631262 2.777733 2.152825 3.295622 4.490711 40 H 2.929223 2.913611 2.162698 3.185277 4.419287 41 H 3.870214 3.429039 2.149765 2.615231 4.006733 42 H 2.091454 2.633121 3.765527 4.769218 4.969226 43 H 2.583113 3.991753 4.809343 6.167380 6.801869 44 H 5.544851 6.476690 7.322681 8.420819 8.807834 45 H 5.381850 6.419519 7.006119 8.196964 8.848447 46 H 6.881991 7.918819 8.629228 9.787894 10.320602 26 27 28 29 30 26 C 0.000000 27 C 1.396540 0.000000 28 C 2.503790 1.511592 0.000000 29 H 3.346994 2.169842 1.091255 0.000000 30 H 2.601349 2.145437 1.091000 1.765296 0.000000 31 H 3.095256 2.176454 1.093310 1.758384 1.757613 32 H 1.085532 2.136963 2.665330 3.612555 2.335428 33 C 2.527219 3.825939 5.025933 5.845726 4.959662 34 H 3.321074 4.525862 5.785246 6.494362 5.716755 35 H 3.170116 4.399832 5.606171 6.496303 5.617721 36 H 2.646220 4.039593 4.982402 5.854173 4.685478 37 H 3.372319 3.880285 5.389560 5.888821 5.812183 38 C 4.286347 3.824030 5.092265 5.162300 5.897001 39 H 4.780349 4.119617 5.204002 5.046255 6.021675 40 H 4.807632 4.233466 5.400025 5.485035 6.308953 41 H 4.779219 4.588846 5.959463 6.096945 6.672519 42 H 4.184061 2.950973 2.856617 2.857048 3.920326 43 H 6.229532 4.886747 4.833680 4.130234 5.822295 44 H 8.131094 6.958311 6.635641 6.425073 7.599208 45 H 8.395123 7.223624 7.206060 6.937572 8.258318 46 H 9.743578 8.557452 8.313355 8.025469 9.301743 31 32 33 34 35 31 H 0.000000 32 H 3.177429 0.000000 33 C 5.538185 2.723950 0.000000 34 H 6.408858 3.593295 1.092788 0.000000 35 H 5.944259 3.359760 1.094514 1.760070 0.000000 36 H 5.494904 2.392787 1.091130 1.766636 1.763448 37 H 5.927121 4.271420 2.722945 2.627598 2.953519 38 C 5.551455 5.371251 5.039314 5.143914 5.345699 39 H 5.748667 5.839002 5.777347 5.827031 6.218819 40 H 5.658718 5.879156 5.647315 5.871926 5.786913 41 H 6.463702 5.842771 4.985579 4.890753 5.234511 42 H 2.454344 4.805493 6.375453 7.120584 6.625515 43 H 4.934045 7.005635 8.309102 8.750271 8.759359 44 H 5.938335 8.685078 10.147789 10.911600 10.185674 45 H 6.705733 9.123932 10.221547 10.856189 10.254821 46 H 7.674770 10.363593 11.672965 12.379352 11.681150 36 37 38 39 40 36 H 0.000000 37 H 3.764151 0.000000 38 C 5.921011 2.700562 0.000000 39 H 6.579789 3.556374 1.092202 0.000000 40 H 6.540804 3.363557 1.093910 1.752307 0.000000 41 H 5.960185 2.344313 1.090772 1.776510 1.766576 42 H 6.730839 5.692976 4.352669 4.483177 4.069602 43 H 8.786493 6.905643 4.597549 4.015600 4.394337 44 H 10.558934 9.157647 7.319229 7.325289 6.576220 45 H 10.788320 8.787298 6.647773 6.584132 5.799197 46 H 12.159264 10.429531 8.374353 8.303170 7.539541 41 42 43 44 45 41 H 0.000000 42 H 5.396051 0.000000 43 H 5.621862 3.120854 0.000000 44 H 8.296805 4.011299 4.481612 0.000000 45 H 7.540795 4.397800 4.075557 1.752329 0.000000 46 H 9.286394 5.620424 5.398876 1.776564 1.766507 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.234943 -2.026159 1.821063 2 6 0 3.816200 -0.982066 0.904703 3 6 0 2.982583 -0.009682 0.314924 4 6 0 3.532582 0.992647 -0.508004 5 6 0 4.907290 0.970011 -0.747856 6 6 0 5.743916 -0.007955 -0.219974 7 6 0 5.173909 -0.973420 0.609881 8 1 0 5.807865 -1.734479 1.054248 9 6 0 7.218062 -0.028827 -0.535144 10 1 0 7.574654 0.956696 -0.839621 11 1 0 7.805599 -0.349965 0.327722 12 1 0 7.436086 -0.723510 -1.352779 13 1 0 5.335659 1.754770 -1.363645 14 6 0 2.710881 2.123169 -1.083648 15 1 0 2.228123 1.848473 -2.025381 16 1 0 1.923965 2.444843 -0.399459 17 1 0 3.350818 2.982628 -1.288896 18 7 0 1.621355 -0.040117 0.676780 19 6 0 0.702269 -0.044894 -0.204516 20 6 0 -0.702063 -0.045040 0.204009 21 7 0 -1.621373 -0.040147 -0.677066 22 6 0 -2.982512 -0.009513 -0.314425 23 6 0 -3.816617 -0.983443 -0.903145 24 6 0 -5.173405 -0.974775 -0.608065 25 6 0 -5.743631 -0.007806 0.221367 26 6 0 -4.907213 0.969217 0.748964 27 6 0 -3.531786 0.992168 0.508142 28 6 0 -2.710419 2.122663 1.084551 29 1 0 -1.923008 2.444250 0.400881 30 1 0 -3.350508 2.982116 1.289259 31 1 0 -2.228402 1.847936 2.026630 32 1 0 -5.334962 1.753188 1.366054 33 6 0 -7.219802 -0.025655 0.527603 34 1 0 -7.812989 -0.178579 -0.377344 35 1 0 -7.469873 -0.836865 1.218518 36 1 0 -7.541993 0.909896 0.987496 37 1 0 -5.807417 -1.736958 -1.050699 38 6 0 -3.234507 -2.028783 -1.817517 39 1 0 -2.601040 -1.570519 -2.580157 40 1 0 -2.603006 -2.735319 -1.271028 41 1 0 -4.025805 -2.596404 -2.308879 42 1 0 -0.889272 -0.069313 1.281852 43 1 0 0.889662 -0.068608 -1.282348 44 1 0 2.597883 -1.567349 2.580371 45 1 0 2.607275 -2.736664 1.275277 46 1 0 4.026728 -2.589569 2.316461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8165881 0.0927426 0.0902411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7199146601 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.48D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000017 0.000005 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338478673 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015264 -0.000001869 -0.000025192 2 6 -0.000077820 -0.000004376 -0.000010252 3 6 -0.000024648 -0.000017685 0.000103308 4 6 0.000029970 0.000019313 -0.000079358 5 6 -0.000088717 0.000012466 -0.000030353 6 6 0.000080710 0.000012387 0.000055629 7 6 0.000049713 -0.000003591 -0.000062488 8 1 -0.000008244 0.000002636 0.000004920 9 6 -0.000023657 -0.000002619 -0.000007238 10 1 -0.000002559 0.000006374 0.000011801 11 1 -0.000008266 -0.000000091 0.000004650 12 1 -0.000014313 -0.000003703 0.000003399 13 1 0.000010288 -0.000002526 0.000010379 14 6 0.000010894 -0.000021637 0.000042420 15 1 0.000005968 0.000011183 -0.000013263 16 1 -0.000000665 0.000014314 -0.000010558 17 1 -0.000003825 -0.000011279 -0.000009054 18 7 0.000059014 0.000011083 -0.000021321 19 6 -0.000010360 0.000009999 0.000029787 20 6 0.000024873 -0.000019793 -0.000014116 21 7 -0.000009943 0.000020664 0.000018634 22 6 -0.000014714 -0.000112597 -0.000058075 23 6 -0.000065664 0.000075172 0.000061609 24 6 0.000072945 0.000040551 -0.000029594 25 6 -0.000010312 -0.000079503 -0.000018633 26 6 -0.000065391 0.000024205 0.000054195 27 6 0.000085669 0.000078539 -0.000005095 28 6 0.000007638 -0.000031089 -0.000027442 29 1 -0.000000087 -0.000002264 0.000009514 30 1 -0.000001752 0.000004506 -0.000000024 31 1 -0.000005002 0.000003251 0.000003858 32 1 0.000009808 0.000001311 -0.000003793 33 6 -0.000004826 0.000001219 -0.000003196 34 1 0.000002895 0.000000040 0.000000807 35 1 0.000004731 -0.000000095 0.000003967 36 1 0.000002747 0.000006780 0.000004064 37 1 -0.000009195 -0.000005089 0.000008756 38 6 -0.000020944 -0.000029623 -0.000006225 39 1 0.000002288 0.000001591 0.000004160 40 1 0.000005949 0.000001068 0.000001185 41 1 0.000001238 0.000005601 0.000004557 42 1 0.000000519 -0.000001829 -0.000004150 43 1 -0.000002950 -0.000009601 -0.000015007 44 1 -0.000006229 -0.000000295 0.000008260 45 1 -0.000001912 -0.000002109 0.000004730 46 1 -0.000001129 -0.000000992 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112597 RMS 0.000031113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076566 RMS 0.000014677 Search for a local minimum. Step number 12 out of a maximum of 100 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.13D-07 DEPred=-3.31D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.91D-02 DXMaxT set to 3.64D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00241 0.00585 0.00663 0.00722 Eigenvalues --- 0.00729 0.01250 0.01455 0.01492 0.01515 Eigenvalues --- 0.01539 0.01565 0.01575 0.01705 0.01761 Eigenvalues --- 0.01916 0.01975 0.02038 0.02126 0.02132 Eigenvalues --- 0.02163 0.02175 0.02189 0.02192 0.02201 Eigenvalues --- 0.02213 0.02266 0.02513 0.03020 0.03768 Eigenvalues --- 0.05110 0.06931 0.06981 0.07053 0.07083 Eigenvalues --- 0.07126 0.07156 0.07160 0.07173 0.07182 Eigenvalues --- 0.07195 0.07220 0.07235 0.15626 0.15778 Eigenvalues --- 0.15994 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16012 0.16021 0.16029 0.16045 Eigenvalues --- 0.16182 0.16698 0.22004 0.22009 0.23033 Eigenvalues --- 0.23452 0.23486 0.23566 0.24381 0.24688 Eigenvalues --- 0.24929 0.24968 0.24978 0.24991 0.24998 Eigenvalues --- 0.25032 0.25390 0.25696 0.30236 0.30454 Eigenvalues --- 0.30965 0.31044 0.31161 0.31490 0.31579 Eigenvalues --- 0.31917 0.32082 0.32432 0.33911 0.34221 Eigenvalues --- 0.34318 0.34324 0.34348 0.34353 0.34371 Eigenvalues --- 0.34385 0.34456 0.34494 0.34512 0.34539 Eigenvalues --- 0.34561 0.34611 0.34630 0.34744 0.34817 Eigenvalues --- 0.34905 0.35090 0.35237 0.35316 0.35982 Eigenvalues --- 0.36564 0.41098 0.41948 0.41962 0.42893 Eigenvalues --- 0.44216 0.44708 0.45191 0.45900 0.46275 Eigenvalues --- 0.46769 0.46825 0.47057 0.47910 0.55594 Eigenvalues --- 0.75235 0.76067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.69463528D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.08384 -0.91379 -0.39174 0.16166 0.06002 Iteration 1 RMS(Cart)= 0.00418671 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84572 0.00001 0.00013 -0.00004 0.00009 2.84581 R2 2.06396 -0.00001 0.00002 0.00000 0.00002 2.06398 R3 2.06722 0.00000 -0.00002 0.00000 -0.00002 2.06720 R4 2.06125 0.00000 -0.00005 0.00002 -0.00003 2.06122 R5 2.66464 0.00005 -0.00006 0.00009 0.00003 2.66467 R6 2.62554 -0.00003 -0.00002 -0.00008 -0.00010 2.62544 R7 2.66201 -0.00006 -0.00017 -0.00010 -0.00027 2.66175 R8 2.66231 0.00006 0.00015 0.00007 0.00022 2.66252 R9 2.63741 0.00004 0.00004 0.00008 0.00012 2.63753 R10 2.85632 0.00002 0.00012 -0.00003 0.00009 2.85641 R11 2.62870 -0.00005 0.00004 -0.00013 -0.00008 2.62862 R12 2.05150 0.00001 -0.00003 0.00001 -0.00002 2.05147 R13 2.63594 0.00005 0.00000 0.00010 0.00010 2.63604 R14 2.84896 0.00005 0.00010 -0.00002 0.00007 2.84903 R15 2.05153 0.00000 0.00002 0.00001 0.00003 2.05156 R16 2.06242 0.00001 -0.00001 -0.00001 -0.00002 2.06240 R17 2.06393 0.00000 0.00009 0.00003 0.00012 2.06405 R18 2.06892 0.00001 0.00000 -0.00004 -0.00003 2.06889 R19 2.06610 -0.00001 -0.00007 -0.00001 -0.00007 2.06603 R20 2.06216 0.00001 0.00006 0.00002 0.00008 2.06224 R21 2.06172 -0.00001 -0.00003 -0.00001 -0.00004 2.06168 R22 2.40628 0.00000 -0.00006 -0.00001 -0.00008 2.40621 R23 2.76381 0.00001 0.00009 0.00003 0.00012 2.76393 R24 2.06785 0.00000 0.00001 0.00000 0.00001 2.06786 R25 2.40630 -0.00002 -0.00007 -0.00002 -0.00009 2.40621 R26 2.06783 0.00000 0.00002 0.00001 0.00002 2.06786 R27 2.66253 0.00000 0.00017 0.00002 0.00019 2.66272 R28 2.66636 -0.00008 -0.00015 -0.00007 -0.00022 2.66615 R29 2.66021 0.00006 -0.00002 0.00002 0.00000 2.66021 R30 2.62395 0.00005 -0.00002 0.00010 0.00007 2.62402 R31 2.84569 0.00002 0.00012 -0.00002 0.00011 2.84580 R32 2.63760 -0.00004 0.00005 -0.00010 -0.00005 2.63755 R33 2.05174 0.00000 -0.00001 0.00000 0.00000 2.05174 R34 2.62701 0.00004 -0.00003 0.00009 0.00006 2.62706 R35 2.84915 0.00000 0.00001 0.00001 0.00002 2.84917 R36 2.63908 -0.00006 0.00004 -0.00008 -0.00004 2.63903 R37 2.05136 0.00001 0.00001 0.00000 0.00000 2.05136 R38 2.85649 -0.00003 -0.00014 0.00001 -0.00013 2.85637 R39 2.06217 0.00001 0.00002 0.00002 0.00005 2.06222 R40 2.06169 0.00000 0.00001 -0.00001 0.00000 2.06169 R41 2.06606 0.00000 0.00003 -0.00002 0.00001 2.06607 R42 2.06507 0.00000 0.00002 -0.00001 0.00001 2.06508 R43 2.06833 0.00000 0.00001 -0.00001 0.00000 2.06833 R44 2.06194 0.00001 -0.00002 0.00002 -0.00001 2.06193 R45 2.06396 0.00000 -0.00001 0.00000 -0.00001 2.06395 R46 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R47 2.06126 -0.00001 -0.00002 0.00000 -0.00001 2.06125 A1 1.93578 -0.00001 -0.00008 0.00001 -0.00007 1.93570 A2 1.94786 -0.00001 -0.00005 0.00001 -0.00004 1.94782 A3 1.93298 0.00000 -0.00004 0.00001 -0.00003 1.93294 A4 1.85983 0.00001 -0.00001 0.00005 0.00003 1.85986 A5 1.90143 0.00000 0.00005 -0.00003 0.00001 1.90144 A6 1.88348 0.00000 0.00015 -0.00004 0.00011 1.88359 A7 2.09955 0.00000 0.00000 -0.00003 -0.00003 2.09952 A8 2.10672 0.00002 0.00000 0.00007 0.00007 2.10678 A9 2.07678 -0.00001 0.00000 -0.00004 -0.00004 2.07675 A10 2.09925 0.00001 0.00003 0.00005 0.00008 2.09933 A11 2.03631 0.00001 0.00017 0.00004 0.00021 2.03653 A12 2.14440 -0.00002 -0.00022 -0.00009 -0.00030 2.14410 A13 2.06398 0.00000 0.00003 -0.00003 0.00000 2.06398 A14 2.14411 0.00000 -0.00014 -0.00002 -0.00016 2.14396 A15 2.07391 0.00000 0.00011 0.00005 0.00016 2.07406 A16 2.13956 0.00000 -0.00004 0.00000 -0.00003 2.13953 A17 2.06511 -0.00001 0.00006 -0.00005 0.00001 2.06511 A18 2.07847 0.00001 -0.00002 0.00004 0.00002 2.07849 A19 2.05624 0.00000 -0.00003 0.00002 0.00000 2.05624 A20 2.11588 0.00001 -0.00007 0.00012 0.00005 2.11593 A21 2.11106 0.00000 0.00010 -0.00014 -0.00005 2.11102 A22 2.12925 0.00000 0.00001 -0.00001 0.00000 2.12925 A23 2.07080 0.00001 -0.00003 0.00003 0.00000 2.07080 A24 2.08301 -0.00001 0.00003 -0.00002 0.00000 2.08301 A25 1.94475 0.00000 -0.00021 0.00001 -0.00020 1.94455 A26 1.94434 0.00001 0.00005 0.00004 0.00009 1.94443 A27 1.93867 0.00001 0.00020 -0.00004 0.00016 1.93883 A28 1.88615 -0.00001 -0.00013 -0.00001 -0.00014 1.88601 A29 1.87502 -0.00001 0.00020 0.00003 0.00023 1.87525 A30 1.87163 -0.00001 -0.00010 -0.00004 -0.00014 1.87149 A31 1.96076 0.00001 0.00012 0.00005 0.00017 1.96093 A32 1.95381 -0.00002 -0.00021 -0.00007 -0.00028 1.95353 A33 1.91982 0.00000 -0.00003 0.00002 -0.00002 1.91980 A34 1.87098 0.00000 0.00004 -0.00003 0.00001 1.87099 A35 1.87012 0.00000 0.00009 0.00000 0.00009 1.87021 A36 1.88463 0.00001 0.00001 0.00003 0.00004 1.88467 A37 2.11731 -0.00001 -0.00012 -0.00002 -0.00014 2.11717 A38 2.09409 0.00000 0.00002 -0.00001 0.00001 2.09410 A39 2.16300 0.00000 0.00001 0.00001 0.00001 2.16302 A40 2.02591 -0.00001 -0.00002 -0.00001 -0.00004 2.02587 A41 2.09433 0.00000 -0.00002 -0.00001 -0.00002 2.09431 A42 2.02574 0.00000 0.00003 0.00001 0.00004 2.02579 A43 2.16292 0.00000 -0.00001 -0.00001 -0.00002 2.16290 A44 2.11700 -0.00001 -0.00020 -0.00002 -0.00022 2.11679 A45 2.03610 0.00000 0.00015 0.00012 0.00027 2.03637 A46 2.14458 -0.00001 -0.00025 -0.00015 -0.00040 2.14417 A47 2.09937 0.00001 0.00009 0.00002 0.00011 2.09947 A48 2.07677 0.00000 -0.00001 -0.00001 -0.00002 2.07675 A49 2.09901 0.00001 -0.00004 0.00006 0.00002 2.09902 A50 2.10725 0.00000 0.00005 -0.00004 0.00001 2.10726 A51 2.12918 0.00000 -0.00002 0.00000 -0.00002 2.12916 A52 2.07097 -0.00001 0.00008 -0.00007 0.00001 2.07098 A53 2.08293 0.00001 -0.00006 0.00007 0.00001 2.08294 A54 2.05627 0.00000 0.00001 -0.00001 0.00000 2.05627 A55 2.10888 0.00003 0.00004 0.00004 0.00008 2.10897 A56 2.11802 -0.00002 -0.00005 -0.00003 -0.00008 2.11794 A57 2.13967 0.00000 -0.00001 0.00001 0.00000 2.13967 A58 2.07857 -0.00001 0.00007 -0.00006 0.00001 2.07858 A59 2.06490 0.00001 -0.00005 0.00004 -0.00001 2.06490 A60 2.06389 0.00000 -0.00005 -0.00001 -0.00006 2.06383 A61 2.14476 -0.00001 -0.00010 -0.00012 -0.00022 2.14454 A62 2.07339 0.00001 0.00016 0.00013 0.00028 2.07367 A63 1.95366 0.00000 -0.00005 -0.00004 -0.00009 1.95357 A64 1.91974 0.00001 0.00010 0.00000 0.00010 1.91985 A65 1.96082 0.00001 0.00012 0.00002 0.00014 1.96096 A66 1.88467 0.00000 0.00002 -0.00002 0.00000 1.88467 A67 1.87106 0.00000 -0.00009 0.00000 -0.00009 1.87097 A68 1.87018 0.00000 -0.00012 0.00004 -0.00007 1.87011 A69 1.94435 0.00000 0.00001 0.00002 0.00003 1.94437 A70 1.93980 0.00001 0.00001 0.00002 0.00003 1.93983 A71 1.94396 -0.00001 -0.00002 -0.00002 -0.00004 1.94392 A72 1.87026 0.00000 -0.00009 0.00004 -0.00005 1.87021 A73 1.88466 0.00000 0.00004 -0.00003 0.00001 1.88467 A74 1.87754 0.00000 0.00006 -0.00003 0.00003 1.87757 A75 1.93577 0.00000 -0.00002 -0.00001 -0.00003 1.93575 A76 1.94783 0.00000 -0.00007 0.00001 -0.00006 1.94777 A77 1.93300 -0.00001 -0.00003 0.00000 -0.00004 1.93297 A78 1.85981 0.00000 0.00010 0.00001 0.00010 1.85991 A79 1.90133 0.00000 0.00003 -0.00001 0.00002 1.90135 A80 1.88360 0.00000 0.00001 0.00000 0.00000 1.88361 D1 -0.86399 0.00000 -0.00084 -0.00030 -0.00114 -0.86513 D2 2.29584 0.00000 -0.00095 -0.00026 -0.00121 2.29463 D3 1.20689 0.00000 -0.00095 -0.00023 -0.00118 1.20571 D4 -1.91647 0.00000 -0.00105 -0.00019 -0.00124 -1.91771 D5 -2.97744 0.00000 -0.00082 -0.00027 -0.00109 -2.97853 D6 0.18239 0.00000 -0.00092 -0.00023 -0.00115 0.18123 D7 3.10603 0.00000 0.00016 0.00010 0.00026 3.10629 D8 0.04815 0.00000 0.00037 -0.00003 0.00035 0.04849 D9 -0.05349 0.00000 0.00027 0.00006 0.00032 -0.05317 D10 -3.11137 0.00000 0.00048 -0.00007 0.00041 -3.11096 D11 -3.12539 0.00000 0.00003 -0.00009 -0.00006 -3.12546 D12 -0.00079 0.00000 0.00020 -0.00016 0.00004 -0.00076 D13 0.03420 0.00000 -0.00008 -0.00004 -0.00012 0.03407 D14 -3.12439 0.00000 0.00009 -0.00012 -0.00002 -3.12441 D15 0.03044 0.00000 -0.00020 -0.00001 -0.00021 0.03022 D16 -3.05811 0.00000 -0.00019 -0.00014 -0.00033 -3.05843 D17 3.08296 0.00000 -0.00041 0.00013 -0.00028 3.08268 D18 -0.00558 0.00000 -0.00040 0.00000 -0.00039 -0.00598 D19 -2.25126 0.00001 0.00104 0.00084 0.00189 -2.24938 D20 0.97640 0.00001 0.00125 0.00071 0.00196 0.97836 D21 0.01315 0.00000 -0.00005 -0.00005 -0.00010 0.01304 D22 -3.11799 0.00000 -0.00020 -0.00002 -0.00022 -3.11820 D23 3.10387 0.00000 -0.00007 0.00007 0.00000 3.10387 D24 -0.02727 0.00000 -0.00022 0.00010 -0.00012 -0.02738 D25 -1.50100 0.00001 0.00309 0.00118 0.00427 -1.49673 D26 0.60530 0.00001 0.00308 0.00113 0.00421 0.60951 D27 2.70063 0.00001 0.00293 0.00113 0.00406 2.70469 D28 1.69393 0.00001 0.00311 0.00105 0.00416 1.69809 D29 -2.48295 0.00001 0.00309 0.00100 0.00410 -2.47885 D30 -0.38763 0.00001 0.00295 0.00100 0.00395 -0.38368 D31 -0.03225 0.00000 0.00023 0.00007 0.00030 -0.03196 D32 3.10664 0.00000 0.00038 0.00032 0.00070 3.10735 D33 3.09880 0.00000 0.00038 0.00003 0.00041 3.09922 D34 -0.04548 0.00000 0.00053 0.00029 0.00082 -0.04467 D35 0.00793 0.00000 -0.00017 -0.00002 -0.00018 0.00775 D36 -3.11656 0.00000 -0.00034 0.00006 -0.00028 -3.11684 D37 -3.13097 0.00000 -0.00031 -0.00027 -0.00059 -3.13156 D38 0.02773 0.00000 -0.00049 -0.00020 -0.00069 0.02704 D39 0.39852 0.00000 -0.01008 -0.00432 -0.01440 0.38411 D40 2.50644 0.00000 -0.01036 -0.00429 -0.01466 2.49178 D41 -1.69140 0.00000 -0.01033 -0.00434 -0.01467 -1.70607 D42 -2.74586 0.00000 -0.00993 -0.00406 -0.01399 -2.75984 D43 -0.63794 0.00000 -0.01021 -0.00403 -0.01424 -0.65217 D44 1.44742 0.00000 -0.01017 -0.00408 -0.01425 1.43316 D45 -3.11654 -0.00001 0.00026 -0.00036 -0.00010 -3.11664 D46 0.04660 0.00001 -0.00023 0.00055 0.00032 0.04693 D47 3.13282 0.00001 -0.00088 0.00059 -0.00029 3.13253 D48 -0.02892 0.00000 -0.00041 0.00005 -0.00036 -0.02928 D49 -0.02867 -0.00001 -0.00043 -0.00025 -0.00069 -0.02936 D50 3.09277 -0.00001 0.00004 -0.00080 -0.00075 3.09201 D51 -3.11615 0.00000 0.00022 -0.00034 -0.00012 -3.11627 D52 0.04726 0.00000 -0.00030 0.00025 -0.00005 0.04721 D53 -2.25009 0.00001 0.00176 0.00015 0.00191 -2.24818 D54 0.97649 0.00001 0.00187 0.00034 0.00221 0.97870 D55 -3.11119 0.00000 0.00026 0.00016 0.00042 -3.11077 D56 0.04911 0.00000 0.00020 0.00017 0.00036 0.04948 D57 -0.05225 0.00000 0.00013 -0.00003 0.00010 -0.05215 D58 3.10806 0.00000 0.00007 -0.00003 0.00004 3.10810 D59 3.08322 0.00000 -0.00015 -0.00022 -0.00037 3.08285 D60 -0.00629 0.00000 -0.00027 -0.00011 -0.00038 -0.00668 D61 0.02959 0.00000 -0.00004 -0.00002 -0.00006 0.02953 D62 -3.05992 0.00000 -0.00016 0.00008 -0.00008 -3.06000 D63 0.03418 0.00000 -0.00011 0.00005 -0.00006 0.03412 D64 -3.12363 0.00000 -0.00008 0.00000 -0.00008 -3.12371 D65 -3.12622 0.00000 -0.00005 0.00005 0.00000 -3.12622 D66 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00086 D67 -0.86876 0.00000 0.00055 0.00007 0.00062 -0.86814 D68 1.20207 0.00000 0.00061 0.00008 0.00069 1.20276 D69 -2.98211 0.00000 0.00055 0.00008 0.00063 -2.98148 D70 2.29188 0.00000 0.00049 0.00007 0.00056 2.29243 D71 -1.92048 0.00000 0.00055 0.00008 0.00063 -1.91985 D72 0.17853 0.00000 0.00048 0.00009 0.00057 0.17910 D73 0.00637 0.00000 -0.00001 -0.00001 -0.00002 0.00636 D74 -3.13842 0.00000 0.00003 -0.00006 -0.00003 -3.13845 D75 -3.11889 0.00000 -0.00004 0.00004 0.00000 -3.11890 D76 0.01950 0.00000 0.00000 -0.00001 -0.00001 0.01949 D77 -0.03028 0.00000 0.00011 -0.00005 0.00006 -0.03022 D78 3.10149 0.00000 0.00009 -0.00003 0.00006 3.10155 D79 3.11452 0.00000 0.00007 0.00000 0.00007 3.11460 D80 -0.03688 0.00000 0.00005 0.00002 0.00007 -0.03681 D81 -0.80468 0.00000 -0.00003 -0.00005 -0.00009 -0.80476 D82 1.27970 0.00000 -0.00014 0.00003 -0.00011 1.27959 D83 -2.91015 0.00000 -0.00007 -0.00001 -0.00008 -2.91023 D84 2.33360 0.00000 0.00000 -0.00010 -0.00010 2.33351 D85 -1.86520 0.00000 -0.00010 -0.00002 -0.00012 -1.86533 D86 0.22813 0.00000 -0.00003 -0.00006 -0.00009 0.22804 D87 0.01235 0.00000 -0.00008 0.00006 -0.00002 0.01233 D88 3.10404 0.00000 0.00002 -0.00004 -0.00002 3.10402 D89 -3.11950 0.00000 -0.00007 0.00005 -0.00002 -3.11952 D90 -0.02781 0.00000 0.00004 -0.00006 -0.00002 -0.02783 D91 0.60483 0.00000 0.00199 0.00059 0.00258 0.60740 D92 2.70005 0.00000 0.00205 0.00054 0.00259 2.70264 D93 -1.50151 0.00000 0.00205 0.00061 0.00266 -1.49885 D94 -2.48442 0.00000 0.00187 0.00070 0.00257 -2.48185 D95 -0.38919 0.00000 0.00193 0.00065 0.00258 -0.38661 D96 1.69243 0.00001 0.00193 0.00072 0.00265 1.69508 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.022722 0.001800 NO RMS Displacement 0.004187 0.001200 NO Predicted change in Energy=-2.073970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005632 -0.006555 -0.001894 2 6 0 -0.003961 -0.002452 1.504035 3 6 0 1.214369 -0.001409 2.213972 4 6 0 1.216087 0.045360 3.621729 5 6 0 -0.012416 0.052950 4.284124 6 6 0 -1.227688 0.000993 3.609352 7 6 0 -1.197486 -0.021345 2.214926 8 1 0 -2.132014 -0.038418 1.662682 9 6 0 -2.536298 -0.033220 4.357255 10 1 0 -2.428671 0.366396 5.367116 11 1 0 -3.304685 0.548330 3.843064 12 1 0 -2.911465 -1.057734 4.447967 13 1 0 -0.012707 0.111307 5.368148 14 6 0 2.484423 0.154536 4.436704 15 1 0 2.938884 -0.820610 4.631250 16 1 0 3.237284 0.767863 3.938764 17 1 0 2.267706 0.607553 5.405247 18 7 0 2.394160 0.056659 1.445957 19 6 0 3.341157 -0.775688 1.624043 20 6 0 4.566136 -0.669619 0.831955 21 7 0 5.517228 -1.495812 1.016772 22 6 0 6.720848 -1.400361 0.290400 23 6 0 7.169216 -2.575007 -0.349685 24 6 0 8.369060 -2.544804 -1.047964 25 6 0 9.164364 -1.399115 -1.102305 26 6 0 8.722773 -0.270035 -0.422022 27 6 0 7.511635 -0.235880 0.272411 28 6 0 7.137885 1.021328 1.023705 29 1 0 6.638453 0.798547 1.968073 30 1 0 8.033431 1.603654 1.245451 31 1 0 6.468347 1.666171 0.448171 32 1 0 9.343176 0.620738 -0.419087 33 6 0 10.460891 -1.394157 -1.871853 34 1 0 11.055494 -2.285538 -1.657175 35 1 0 10.279366 -1.379387 -2.951110 36 1 0 11.065193 -0.519173 -1.627359 37 1 0 8.700681 -3.447116 -1.552616 38 6 0 6.342864 -3.832707 -0.293432 39 1 0 6.044838 -4.057730 0.732941 40 1 0 5.419597 -3.734113 -0.871786 41 1 0 6.900938 -4.680029 -0.693887 42 1 0 4.588607 0.130582 0.085909 43 1 0 3.299338 -1.605284 2.336387 44 1 0 0.656207 0.768523 -0.394509 45 1 0 0.356352 -0.957965 -0.402433 46 1 0 -1.012411 0.158720 -0.387663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505936 0.000000 3 C 2.529524 1.410085 0.000000 4 C 3.824388 2.444470 1.408535 0.000000 5 C 4.286437 2.780654 2.406966 1.395723 0.000000 6 C 3.812425 2.435135 2.812603 2.444210 1.391008 7 C 2.516948 1.389325 2.411937 2.794437 2.385684 8 H 2.700616 2.134261 3.391691 3.880034 3.372388 9 C 5.040552 3.815042 4.319975 3.824601 2.526412 10 H 5.902244 4.575878 4.832115 4.053851 2.666348 11 H 5.096602 4.082793 4.835080 4.554048 3.358418 12 H 5.417574 4.270121 4.809268 4.351571 3.108850 13 H 5.371340 3.865797 3.386332 2.136414 1.085594 14 C 5.091904 3.849318 2.564741 1.511549 2.503558 15 H 5.549675 4.371407 3.080305 2.176480 3.097382 16 H 5.161881 4.126374 2.767467 2.169737 3.345283 17 H 5.897658 4.555440 3.415347 2.145437 2.600665 18 N 2.803439 2.399553 1.408945 2.474261 3.721131 19 C 3.799504 3.435420 2.338964 3.029982 4.359945 20 C 4.694255 4.667183 3.686573 4.417789 5.779508 21 N 5.810125 5.740303 4.709684 5.259356 6.606906 22 C 6.875585 6.974963 5.998209 6.594714 7.962335 23 C 7.628653 7.842754 6.975382 7.620905 8.941710 24 C 8.813197 9.115028 8.264302 8.926366 10.267844 25 C 9.340180 9.633372 8.726608 9.358317 10.739431 26 C 8.742481 8.940759 7.962208 8.532392 9.927519 27 C 7.525765 7.619420 6.593951 7.136592 8.531623 28 C 7.289598 7.230823 6.127868 6.539872 7.918010 29 H 6.976591 6.706608 5.488268 5.718734 7.081953 30 H 8.293080 8.200373 7.072048 7.385875 8.739214 31 H 6.701714 6.766825 5.788191 6.347025 7.701772 32 H 9.379113 9.563249 8.567238 9.094439 10.486642 33 C 10.722420 11.083618 10.204503 10.849795 12.234391 34 H 11.414124 11.726776 10.819000 11.406745 12.777565 35 H 10.787202 11.291195 10.523834 11.286060 12.661792 36 H 11.201253 11.515155 10.585964 11.174815 12.569262 37 H 9.489052 9.847824 9.061179 9.746301 11.056042 38 C 7.418075 7.627839 6.875127 7.526734 8.743107 39 H 7.318483 7.323103 6.479246 6.963999 8.136271 40 H 6.639617 6.998914 6.413963 7.221190 8.392378 41 H 8.367851 8.624861 7.917209 8.559870 9.745570 42 H 4.597124 4.808373 3.991435 4.887041 6.229000 43 H 4.352737 3.764793 2.633343 2.952399 4.184630 44 H 1.092210 2.152834 2.776421 4.119054 4.780032 45 H 1.093913 2.162742 2.914921 4.235527 4.808509 46 H 1.090750 2.149760 3.428220 4.588494 4.778783 6 7 8 9 10 6 C 0.000000 7 C 1.394932 0.000000 8 H 2.146831 1.085637 0.000000 9 C 1.507644 2.526288 2.724738 0.000000 10 H 2.160003 3.406238 3.738277 1.091374 0.000000 11 H 2.160582 2.723169 2.544307 1.092250 1.767268 12 H 2.158537 2.999716 3.066653 1.094809 1.762405 13 H 2.140493 3.371069 4.271341 2.722371 2.429394 14 C 3.806292 4.303915 5.389242 5.024859 5.004902 15 H 4.368024 4.856645 5.927751 5.538292 5.546272 16 H 4.542310 4.823033 5.887274 5.843896 5.856997 17 H 3.976296 4.751970 5.812195 4.958562 4.702719 18 N 4.219143 3.673870 4.532357 5.726531 6.223434 19 C 5.041729 4.638691 5.522740 6.524277 6.971791 20 C 6.460035 5.962567 6.778918 7.954704 8.400496 21 N 7.379416 6.978324 7.813584 8.840661 9.248277 22 C 8.726882 8.264714 9.061523 10.203095 10.611700 23 C 9.634197 9.115927 9.848694 11.082102 11.552191 24 C 10.966734 10.417922 11.131133 12.427843 12.892608 25 C 11.495858 10.966777 11.709176 12.983758 13.392867 26 C 10.739511 10.267759 11.055588 12.233734 12.580694 27 C 9.357727 8.925703 9.745348 10.848409 11.186082 28 C 8.815297 8.484373 9.352132 10.286615 10.526782 29 H 8.075027 7.882582 8.815603 9.517147 9.692934 30 H 9.691485 9.422862 10.305666 11.139204 11.312582 31 H 8.484977 8.045752 8.851376 9.962555 10.249017 32 H 11.329412 10.883742 11.681105 12.820414 13.119497 33 C 12.985104 12.429969 13.149609 14.476908 14.887680 34 H 13.558801 13.048190 13.783372 15.032735 15.433604 35 H 13.317561 12.659003 13.308930 14.814372 15.288390 36 H 13.371935 12.860182 13.609620 14.867828 15.224693 37 H 11.709308 11.131218 11.802739 13.147280 13.648738 38 C 9.340355 8.813354 9.489286 10.719352 11.252293 39 H 8.811164 8.422585 9.158613 10.147326 10.623033 40 H 8.844095 8.191351 8.781145 10.214487 10.832054 41 H 10.320097 9.785142 10.425554 11.669117 12.216537 42 H 6.801524 6.167225 6.905180 8.308760 8.785724 43 H 4.969359 4.769176 5.692849 6.372593 6.773694 44 H 4.490999 3.296850 3.557719 5.780497 6.547863 45 H 4.418507 3.184689 3.361879 5.645991 6.542017 46 H 4.005914 2.615367 2.344416 4.987315 5.930126 11 12 13 14 15 11 H 0.000000 12 H 1.760673 0.000000 13 H 3.654311 3.258249 0.000000 14 C 5.832774 5.530401 2.665542 0.000000 15 H 6.440294 5.858020 3.181725 1.093294 0.000000 16 H 6.546351 6.434221 3.610630 1.091290 1.758359 17 H 5.787527 5.523892 2.334078 1.090993 1.757612 18 N 6.201992 6.197063 4.602128 2.993710 3.348495 19 C 7.130518 6.866540 5.104262 3.083890 3.034327 20 C 8.514693 8.315088 6.492511 4.243463 4.135867 21 N 9.486442 9.110865 7.217859 4.859783 4.490903 22 C 10.813423 10.496866 8.567930 6.128364 5.786393 23 C 11.706280 11.266753 9.565036 7.232373 6.766339 24 C 13.029427 12.635936 10.884642 8.485103 8.044447 25 C 13.554571 13.294649 11.329906 8.815671 8.483214 26 C 12.787510 12.636959 10.487139 7.918616 7.700134 27 C 11.417413 11.258407 9.094108 6.539619 6.344402 28 C 10.826808 10.818387 8.416251 5.835632 5.834272 29 H 10.121472 10.039750 7.501382 4.874921 4.837457 30 H 11.679648 11.710245 9.163191 6.563195 6.579901 31 H 10.406105 10.554567 8.284192 5.836530 6.011600 32 H 13.346893 13.292167 11.012908 8.416563 8.282412 33 C 15.030789 14.794364 12.821088 10.286903 9.959915 34 H 15.636437 15.292358 13.326856 10.795952 10.371580 35 H 15.310237 15.127717 13.317620 10.848680 10.568212 36 H 15.412932 15.249478 13.116954 10.528834 10.261479 37 H 13.755209 13.287516 11.682572 9.353381 8.850822 38 C 11.374501 10.762153 9.380939 7.291081 6.701664 39 H 10.876683 10.149717 8.692518 6.643614 5.943292 40 H 10.801954 10.240575 9.123265 7.205339 6.702675 41 H 12.331845 11.655168 10.368397 8.318749 7.677895 42 H 8.751844 8.757323 7.005320 4.832968 4.928131 43 H 7.107830 6.582754 4.807068 2.858738 2.451946 44 H 5.804669 6.285943 5.838458 5.201921 5.744059 45 H 5.804857 5.849356 5.880404 5.402185 5.659179 46 H 4.827563 5.335680 5.842175 5.958388 6.462299 16 17 18 19 20 16 H 0.000000 17 H 1.765320 0.000000 18 N 2.725941 3.999432 0.000000 19 C 2.784111 4.166912 1.273310 0.000000 20 C 3.672119 5.275315 2.371067 1.462610 0.000000 21 N 4.342857 5.851688 3.513960 2.371211 1.273314 22 C 5.490626 7.072754 4.709399 3.686615 2.338813 23 C 6.710116 8.201996 5.740309 4.667675 3.435521 24 C 7.885198 9.423790 6.977584 5.962315 4.638173 25 C 8.077032 9.692205 7.378927 6.459982 5.041550 26 C 7.084086 8.740430 6.606618 5.779607 4.360017 27 C 5.720115 7.386215 5.258454 4.417147 3.029386 28 C 4.876115 6.564127 4.859198 4.243208 3.083822 29 H 3.930968 5.563638 4.340164 3.669977 2.782224 30 H 5.563767 7.179116 5.851049 5.274660 4.166639 31 H 4.840554 6.583210 4.492783 4.138196 3.036710 32 H 7.502961 9.164350 7.217021 6.492196 5.103943 33 C 9.519354 11.139628 8.842221 7.955778 6.525616 34 H 10.087725 11.639287 9.493893 8.518042 7.135736 35 H 10.083252 11.745779 9.141821 8.332780 6.888857 36 H 9.690941 11.319136 9.217573 8.384399 6.950438 37 H 8.818731 10.307055 7.812816 6.778805 5.522240 38 C 6.980068 8.294441 5.809036 4.693859 3.798471 39 H 6.437857 7.606710 5.546534 4.344624 3.698062 40 H 6.940581 8.257459 5.375421 4.393331 3.608636 41 H 8.035132 9.307244 6.879403 5.769638 4.884965 42 H 4.132395 5.823181 2.582787 2.177914 1.094262 43 H 2.864138 3.921583 2.091475 1.094264 2.177972 44 H 5.043730 6.021629 2.629553 3.697039 4.342812 45 H 5.488556 6.311360 2.932349 3.612324 4.396492 46 H 6.094992 6.672212 3.870052 4.886065 5.770078 21 22 23 24 25 21 N 0.000000 22 C 1.409053 0.000000 23 C 2.400194 1.410864 0.000000 24 C 3.673754 2.411964 1.388571 0.000000 25 C 4.219175 2.812543 2.435113 1.395732 0.000000 26 C 3.721314 2.406841 2.780587 2.385685 1.390183 27 C 2.473694 1.407723 2.444539 2.794584 2.444273 28 C 2.993756 2.564417 3.849780 4.304057 3.805927 29 H 2.725107 2.767052 4.127297 4.823845 4.542815 30 H 3.998783 3.414543 4.555495 4.752064 3.975876 31 H 3.350533 3.080952 4.372114 4.856279 4.366745 32 H 4.602103 3.385973 3.865708 3.371208 2.139758 33 C 5.726630 4.320104 3.813990 2.525577 1.507717 34 H 6.200488 4.833812 4.110533 2.766819 2.161018 35 H 6.199646 4.813614 4.227287 2.937590 2.159097 36 H 6.222955 4.829868 4.586670 3.421697 2.159428 37 H 4.532518 3.391999 2.133777 1.085732 2.147578 38 C 2.803459 2.529830 1.505932 2.516641 3.812809 39 H 2.631037 2.777489 2.152853 3.295842 4.490858 40 H 2.930218 2.913817 2.162703 3.185095 4.419122 41 H 3.870432 3.428918 2.149783 2.615328 4.006782 42 H 2.091411 2.632879 3.764239 4.768143 4.968841 43 H 2.583099 3.991840 4.809501 6.167545 6.801885 44 H 5.545129 6.477115 7.321235 8.419813 8.808426 45 H 5.379411 6.417362 7.002337 8.193794 8.846779 46 H 6.880850 7.917941 8.626339 9.785553 10.320093 26 27 28 29 30 26 C 0.000000 27 C 1.396516 0.000000 28 C 2.503920 1.511524 0.000000 29 H 3.346463 2.169737 1.091282 0.000000 30 H 2.601225 2.145452 1.090999 1.765317 0.000000 31 H 3.096541 2.176497 1.093317 1.758354 1.757570 32 H 1.085534 2.136938 2.665601 3.611880 2.335004 33 C 2.527195 3.825910 5.026051 5.845000 4.959538 34 H 3.321060 4.525852 5.785338 6.493401 5.716985 35 H 3.170163 4.399890 5.606379 6.496000 5.617285 36 H 2.646099 4.039450 4.982472 5.853166 4.685191 37 H 3.372325 3.880283 5.389504 5.888438 5.812460 38 C 4.286389 3.824051 5.092010 5.162392 5.897474 39 H 4.780367 4.119481 5.203473 5.045925 6.022329 40 H 4.807608 4.233609 5.399965 5.485930 6.309246 41 H 4.779230 4.588807 5.959173 6.096699 6.672950 42 H 4.184473 2.951808 2.858620 2.861920 3.921899 43 H 6.229394 4.886585 4.832874 4.130829 5.822290 44 H 8.133194 6.960639 6.639834 6.431949 7.603312 45 H 8.394678 7.223219 7.206987 6.940419 8.259235 46 H 9.744681 8.558666 8.316452 8.030852 9.304953 31 32 33 34 35 31 H 0.000000 32 H 3.179577 0.000000 33 C 5.539723 2.723897 0.000000 34 H 6.410179 3.593234 1.092794 0.000000 35 H 5.945957 3.359775 1.094516 1.760043 0.000000 36 H 5.496776 2.392626 1.091126 1.766643 1.763465 37 H 5.927240 4.271431 2.723030 2.627801 2.953563 38 C 5.550079 5.371297 5.039453 5.144163 5.345847 39 H 5.746607 5.839029 5.777638 5.827521 6.219083 40 H 5.657316 5.879127 5.647139 5.871843 5.786682 41 H 6.462638 5.842788 4.985762 4.890997 5.234795 42 H 2.454117 4.806371 6.375059 7.120155 6.624820 43 H 4.930557 7.005411 8.309133 8.750385 8.759535 44 H 5.941115 8.688260 10.148475 10.911773 10.186016 45 H 6.705676 9.124449 10.220135 10.853961 10.253758 46 H 7.676768 10.365936 11.672656 12.378222 11.680808 36 37 38 39 40 36 H 0.000000 37 H 3.764220 0.000000 38 C 5.921086 2.700654 0.000000 39 H 6.579998 3.556702 1.092198 0.000000 40 H 6.540603 3.363245 1.093909 1.752371 0.000000 41 H 5.960295 2.344476 1.090764 1.776514 1.766572 42 H 6.730798 5.691560 4.350744 4.481207 4.067382 43 H 8.786320 6.905882 4.597870 4.015383 4.395428 44 H 10.560543 9.155676 7.315709 7.321285 6.572017 45 H 10.787597 8.783315 6.641863 6.576966 5.793422 46 H 12.159971 10.426089 8.369016 8.296925 7.533874 41 42 43 44 45 41 H 0.000000 42 H 5.394158 0.000000 43 H 5.622112 3.120912 0.000000 44 H 8.292950 4.012672 4.480948 0.000000 45 H 7.534607 4.397203 4.072017 1.752352 0.000000 46 H 9.280537 5.621073 5.396604 1.776567 1.766555 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.234433 -2.029425 1.817107 2 6 0 3.815983 -0.983611 0.902823 3 6 0 2.982565 -0.009881 0.314943 4 6 0 3.532586 0.993734 -0.506157 5 6 0 4.907344 0.971369 -0.746121 6 6 0 5.743846 -0.007539 -0.219901 7 6 0 5.173659 -0.974559 0.608105 8 1 0 5.807494 -1.736608 1.050985 9 6 0 7.218187 -0.027597 -0.534392 10 1 0 7.571598 0.955376 -0.850559 11 1 0 7.806584 -0.336278 0.332508 12 1 0 7.438836 -0.731514 -1.343356 13 1 0 5.335744 1.757038 -1.360704 14 6 0 2.710741 2.125230 -1.079801 15 1 0 2.224445 1.850923 -2.019782 16 1 0 1.926568 2.448268 -0.393045 17 1 0 3.351300 2.983630 -1.287405 18 7 0 1.621240 -0.040266 0.676877 19 6 0 0.702280 -0.045091 -0.204490 20 6 0 -0.702164 -0.045307 0.203878 21 7 0 -1.621309 -0.040139 -0.677299 22 6 0 -2.982522 -0.009707 -0.314528 23 6 0 -3.816400 -0.984730 -0.901481 24 6 0 -5.173227 -0.975725 -0.606406 25 6 0 -5.743541 -0.007416 0.221354 26 6 0 -4.907204 0.970612 0.747290 27 6 0 -3.531813 0.993330 0.506375 28 6 0 -2.710248 2.124683 1.080635 29 1 0 -1.924578 2.446662 0.395108 30 1 0 -3.350561 2.983703 1.286457 31 1 0 -2.225869 1.850806 2.021757 32 1 0 -5.335015 1.755569 1.363087 33 6 0 -7.219709 -0.024782 0.527683 34 1 0 -7.812959 -0.179193 -0.376978 35 1 0 -7.469779 -0.834871 1.219914 36 1 0 -7.541847 0.911531 0.986051 37 1 0 -5.807152 -1.738731 -1.047738 38 6 0 -3.234126 -2.031600 -1.814088 39 1 0 -2.600273 -1.574590 -2.577154 40 1 0 -2.603057 -2.737456 -1.266223 41 1 0 -4.025370 -2.599761 -2.304896 42 1 0 -0.889558 -0.069940 1.281694 43 1 0 0.889772 -0.069183 -1.282303 44 1 0 2.598366 -1.571800 2.577975 45 1 0 2.605697 -2.737982 1.270037 46 1 0 4.026081 -2.594694 2.310565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166330 0.0927627 0.0902298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7353736287 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.46D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000003 0.000001 Ang= 0.00 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -886.338479047 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028441 0.000003100 0.000014633 2 6 -0.000065982 -0.000001340 -0.000033127 3 6 0.000001215 -0.000016965 0.000067046 4 6 0.000042304 0.000004154 -0.000030149 5 6 -0.000081638 0.000004993 -0.000042829 6 6 0.000076851 0.000016825 0.000079484 7 6 0.000031227 -0.000006273 -0.000055526 8 1 -0.000004471 0.000004721 0.000005008 9 6 -0.000019787 0.000009695 -0.000014725 10 1 -0.000007060 -0.000001827 0.000003423 11 1 0.000001258 -0.000006632 0.000002689 12 1 -0.000009905 -0.000004164 0.000004712 13 1 0.000008249 0.000002526 0.000009876 14 6 -0.000014129 -0.000001060 0.000010779 15 1 0.000004423 0.000005244 -0.000003889 16 1 0.000002499 0.000004248 -0.000004839 17 1 -0.000000519 -0.000005958 -0.000003011 18 7 0.000023504 0.000019389 -0.000009259 19 6 -0.000007626 -0.000011438 -0.000006376 20 6 -0.000003264 -0.000012223 -0.000007518 21 7 0.000011602 -0.000003358 -0.000014733 22 6 -0.000026209 -0.000065363 -0.000005673 23 6 -0.000065589 0.000021283 0.000047435 24 6 0.000069592 0.000043786 -0.000025696 25 6 -0.000006765 -0.000066816 -0.000014778 26 6 -0.000063051 0.000037097 0.000050745 27 6 0.000080124 0.000035209 -0.000026980 28 6 0.000000408 0.000013486 -0.000010871 29 1 0.000003524 -0.000003859 0.000004407 30 1 0.000001231 -0.000003813 0.000001173 31 1 0.000001487 -0.000005443 0.000002277 32 1 0.000010243 -0.000001506 -0.000005253 33 6 -0.000008083 -0.000012127 -0.000006248 34 1 0.000001177 0.000003418 0.000004332 35 1 0.000003227 0.000004299 0.000005474 36 1 0.000005773 0.000007214 0.000002090 37 1 -0.000011238 -0.000007235 0.000007521 38 6 0.000001839 0.000001226 -0.000009544 39 1 -0.000001068 -0.000001838 0.000005022 40 1 0.000001081 -0.000002393 0.000003724 41 1 -0.000000652 0.000000687 0.000003575 42 1 0.000001016 0.000001409 0.000004767 43 1 0.000003126 0.000002632 0.000000146 44 1 -0.000007069 -0.000001068 0.000001086 45 1 -0.000006711 -0.000003431 -0.000001887 46 1 -0.000004609 -0.000000510 -0.000008514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081638 RMS 0.000024771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061837 RMS 0.000011775 Search for a local minimum. Step number 13 out of a maximum of 100 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.73D-07 DEPred=-2.07D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 3.76D-02 DXMaxT set to 3.64D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00174 0.00582 0.00663 0.00721 Eigenvalues --- 0.00729 0.01251 0.01457 0.01486 0.01515 Eigenvalues --- 0.01539 0.01565 0.01576 0.01702 0.01759 Eigenvalues --- 0.01913 0.01973 0.02049 0.02126 0.02132 Eigenvalues --- 0.02157 0.02176 0.02189 0.02192 0.02203 Eigenvalues --- 0.02214 0.02306 0.02569 0.03051 0.03763 Eigenvalues --- 0.05195 0.06932 0.06971 0.07055 0.07079 Eigenvalues --- 0.07113 0.07147 0.07156 0.07174 0.07186 Eigenvalues --- 0.07190 0.07219 0.07220 0.15093 0.15811 Eigenvalues --- 0.15994 0.15995 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16009 0.16025 0.16031 0.16049 Eigenvalues --- 0.16274 0.16571 0.21987 0.22005 0.22388 Eigenvalues --- 0.23454 0.23479 0.23555 0.24174 0.24749 Eigenvalues --- 0.24937 0.24968 0.24975 0.24991 0.25002 Eigenvalues --- 0.25038 0.25380 0.25958 0.29369 0.30620 Eigenvalues --- 0.30962 0.31027 0.31147 0.31484 0.31577 Eigenvalues --- 0.31850 0.32073 0.32622 0.33903 0.34180 Eigenvalues --- 0.34306 0.34317 0.34337 0.34347 0.34368 Eigenvalues --- 0.34383 0.34425 0.34490 0.34498 0.34522 Eigenvalues --- 0.34560 0.34606 0.34663 0.34755 0.34828 Eigenvalues --- 0.34903 0.35093 0.35244 0.35316 0.35961 Eigenvalues --- 0.36579 0.40521 0.41933 0.42304 0.42885 Eigenvalues --- 0.43144 0.44440 0.45094 0.45630 0.46158 Eigenvalues --- 0.46770 0.46843 0.46991 0.48232 0.53927 Eigenvalues --- 0.75364 0.75972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.70939246D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25162 0.24696 -0.71577 0.04839 0.16881 Iteration 1 RMS(Cart)= 0.00213565 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84581 -0.00001 0.00007 -0.00007 0.00000 2.84581 R2 2.06398 -0.00001 -0.00001 0.00001 -0.00001 2.06397 R3 2.06720 0.00000 -0.00001 0.00001 0.00000 2.06719 R4 2.06122 0.00001 -0.00001 0.00002 0.00001 2.06123 R5 2.66467 0.00004 0.00012 -0.00003 0.00009 2.66476 R6 2.62544 -0.00003 -0.00011 0.00002 -0.00009 2.62535 R7 2.66175 -0.00002 -0.00022 0.00003 -0.00019 2.66156 R8 2.66252 0.00003 0.00015 0.00001 0.00016 2.66268 R9 2.63753 0.00003 0.00013 -0.00001 0.00012 2.63765 R10 2.85641 0.00000 0.00009 -0.00008 0.00002 2.85643 R11 2.62862 -0.00005 -0.00012 -0.00003 -0.00015 2.62848 R12 2.05147 0.00001 0.00001 0.00001 0.00002 2.05149 R13 2.63604 0.00005 0.00013 0.00001 0.00013 2.63617 R14 2.84903 0.00003 0.00015 -0.00004 0.00010 2.84914 R15 2.05156 0.00000 0.00002 0.00000 0.00001 2.05157 R16 2.06240 0.00000 0.00002 -0.00001 0.00001 2.06241 R17 2.06405 -0.00001 0.00003 -0.00001 0.00002 2.06407 R18 2.06889 0.00001 0.00003 -0.00002 0.00001 2.06890 R19 2.06603 0.00000 -0.00005 0.00001 -0.00004 2.06599 R20 2.06224 0.00001 0.00005 0.00001 0.00005 2.06229 R21 2.06168 -0.00001 -0.00004 0.00001 -0.00004 2.06164 R22 2.40621 0.00000 -0.00002 -0.00002 -0.00004 2.40617 R23 2.76393 0.00000 0.00005 0.00001 0.00006 2.76399 R24 2.06786 0.00000 0.00000 0.00001 0.00000 2.06786 R25 2.40621 0.00000 -0.00004 0.00000 -0.00004 2.40617 R26 2.06786 0.00000 0.00001 0.00000 0.00001 2.06786 R27 2.66272 -0.00001 0.00005 -0.00001 0.00004 2.66276 R28 2.66615 -0.00004 -0.00021 0.00001 -0.00021 2.66594 R29 2.66021 0.00006 0.00015 0.00000 0.00015 2.66036 R30 2.62402 0.00005 0.00011 0.00004 0.00015 2.62417 R31 2.84580 0.00000 0.00011 -0.00007 0.00004 2.84584 R32 2.63755 -0.00003 -0.00008 -0.00005 -0.00012 2.63743 R33 2.05174 0.00000 -0.00001 0.00001 0.00000 2.05173 R34 2.62706 0.00003 0.00009 0.00004 0.00012 2.62719 R35 2.84917 0.00000 0.00001 0.00000 0.00001 2.84918 R36 2.63903 -0.00005 -0.00012 -0.00003 -0.00015 2.63888 R37 2.05136 0.00001 0.00002 -0.00001 0.00001 2.05138 R38 2.85637 0.00000 -0.00013 0.00008 -0.00005 2.85631 R39 2.06222 0.00000 0.00003 0.00001 0.00003 2.06225 R40 2.06169 0.00000 0.00001 -0.00001 0.00000 2.06169 R41 2.06607 -0.00001 0.00002 -0.00003 -0.00001 2.06606 R42 2.06508 0.00000 0.00001 -0.00001 0.00000 2.06508 R43 2.06833 0.00000 0.00000 -0.00001 -0.00001 2.06832 R44 2.06193 0.00001 0.00001 0.00001 0.00002 2.06195 R45 2.06395 0.00000 0.00000 0.00001 0.00001 2.06396 R46 2.06719 0.00000 -0.00002 0.00001 -0.00001 2.06718 R47 2.06125 0.00000 -0.00002 0.00001 -0.00001 2.06123 A1 1.93570 0.00000 -0.00006 0.00005 -0.00001 1.93569 A2 1.94782 0.00000 -0.00006 0.00005 -0.00001 1.94781 A3 1.93294 0.00001 -0.00003 0.00003 0.00001 1.93295 A4 1.85986 0.00000 0.00006 0.00001 0.00007 1.85993 A5 1.90144 0.00000 0.00004 -0.00006 -0.00003 1.90141 A6 1.88359 -0.00001 0.00006 -0.00008 -0.00002 1.88357 A7 2.09952 -0.00001 -0.00004 -0.00001 -0.00005 2.09947 A8 2.10678 0.00002 0.00008 0.00004 0.00012 2.10690 A9 2.07675 -0.00001 -0.00004 -0.00003 -0.00007 2.07667 A10 2.09933 0.00001 0.00004 0.00004 0.00008 2.09942 A11 2.03653 -0.00001 0.00004 0.00004 0.00008 2.03660 A12 2.14410 0.00000 -0.00010 -0.00008 -0.00018 2.14392 A13 2.06398 -0.00001 0.00001 -0.00003 -0.00002 2.06396 A14 2.14396 0.00001 -0.00002 -0.00006 -0.00009 2.14387 A15 2.07406 0.00000 0.00001 0.00009 0.00011 2.07417 A16 2.13953 0.00001 -0.00001 0.00001 0.00000 2.13953 A17 2.06511 -0.00001 -0.00007 -0.00001 -0.00007 2.06504 A18 2.07849 0.00001 0.00008 0.00000 0.00007 2.07857 A19 2.05624 0.00000 -0.00002 0.00001 0.00000 2.05624 A20 2.11593 0.00003 0.00004 0.00007 0.00011 2.11604 A21 2.11102 -0.00003 -0.00002 -0.00008 -0.00010 2.11091 A22 2.12925 0.00000 0.00002 0.00000 0.00002 2.12927 A23 2.07080 0.00001 0.00006 -0.00001 0.00005 2.07084 A24 2.08301 -0.00001 -0.00008 0.00001 -0.00007 2.08295 A25 1.94455 0.00001 -0.00006 0.00005 -0.00001 1.94454 A26 1.94443 0.00000 0.00005 -0.00001 0.00004 1.94447 A27 1.93883 0.00001 0.00011 -0.00002 0.00009 1.93891 A28 1.88601 0.00000 -0.00006 0.00001 -0.00005 1.88596 A29 1.87525 -0.00001 0.00005 -0.00004 0.00001 1.87526 A30 1.87149 -0.00001 -0.00009 0.00002 -0.00007 1.87141 A31 1.96093 0.00001 0.00006 0.00004 0.00011 1.96104 A32 1.95353 0.00000 -0.00015 -0.00001 -0.00017 1.95336 A33 1.91980 0.00000 -0.00003 0.00004 0.00001 1.91981 A34 1.87099 0.00000 0.00000 -0.00004 -0.00004 1.87096 A35 1.87021 0.00000 0.00009 -0.00004 0.00005 1.87026 A36 1.88467 0.00000 0.00004 0.00001 0.00005 1.88472 A37 2.11717 0.00000 -0.00008 -0.00003 -0.00010 2.11706 A38 2.09410 0.00000 0.00001 0.00001 0.00002 2.09412 A39 2.16302 0.00000 0.00003 -0.00001 0.00002 2.16303 A40 2.02587 0.00000 -0.00004 0.00001 -0.00002 2.02585 A41 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09429 A42 2.02579 0.00000 0.00003 -0.00001 0.00002 2.02581 A43 2.16290 0.00000 0.00000 0.00001 0.00000 2.16290 A44 2.11679 0.00002 -0.00006 0.00004 -0.00002 2.11676 A45 2.03637 -0.00002 0.00007 -0.00002 0.00005 2.03642 A46 2.14417 0.00003 -0.00011 0.00002 -0.00009 2.14408 A47 2.09947 0.00000 0.00004 0.00000 0.00003 2.09951 A48 2.07675 0.00000 0.00001 -0.00002 -0.00002 2.07673 A49 2.09902 0.00001 0.00002 0.00003 0.00004 2.09907 A50 2.10726 0.00000 -0.00002 0.00000 -0.00002 2.10724 A51 2.12916 0.00000 -0.00001 0.00002 0.00001 2.12917 A52 2.07098 -0.00002 -0.00005 -0.00006 -0.00011 2.07087 A53 2.08294 0.00001 0.00006 0.00004 0.00010 2.08304 A54 2.05627 0.00000 0.00000 0.00000 -0.00001 2.05626 A55 2.10897 0.00002 0.00012 -0.00001 0.00011 2.10908 A56 2.11794 -0.00002 -0.00012 0.00002 -0.00010 2.11784 A57 2.13967 0.00000 0.00002 -0.00001 0.00001 2.13967 A58 2.07858 -0.00001 -0.00005 -0.00003 -0.00008 2.07850 A59 2.06490 0.00001 0.00003 0.00004 0.00007 2.06497 A60 2.06383 0.00000 -0.00004 0.00002 -0.00002 2.06381 A61 2.14454 0.00001 -0.00007 -0.00002 -0.00009 2.14445 A62 2.07367 -0.00001 0.00011 0.00000 0.00011 2.07378 A63 1.95357 0.00000 -0.00002 -0.00006 -0.00007 1.95350 A64 1.91985 0.00000 0.00007 -0.00005 0.00002 1.91987 A65 1.96096 0.00000 0.00008 0.00000 0.00007 1.96104 A66 1.88467 0.00000 -0.00002 0.00000 -0.00002 1.88464 A67 1.87097 0.00000 -0.00006 0.00004 -0.00001 1.87095 A68 1.87011 0.00000 -0.00006 0.00007 0.00001 1.87012 A69 1.94437 0.00000 0.00003 0.00000 0.00003 1.94440 A70 1.93983 0.00000 0.00004 0.00000 0.00004 1.93987 A71 1.94392 0.00000 -0.00005 0.00001 -0.00005 1.94387 A72 1.87021 0.00000 -0.00003 0.00005 0.00003 1.87023 A73 1.88467 0.00000 0.00001 -0.00003 -0.00002 1.88465 A74 1.87757 0.00000 0.00001 -0.00003 -0.00003 1.87754 A75 1.93575 0.00000 -0.00004 0.00002 -0.00002 1.93573 A76 1.94777 0.00000 -0.00003 0.00003 0.00000 1.94777 A77 1.93297 0.00000 -0.00005 0.00003 -0.00002 1.93295 A78 1.85991 0.00000 0.00007 -0.00004 0.00004 1.85995 A79 1.90135 0.00000 0.00002 -0.00003 -0.00001 1.90135 A80 1.88361 0.00000 0.00003 -0.00002 0.00001 1.88362 D1 -0.86513 0.00000 -0.00032 -0.00005 -0.00037 -0.86550 D2 2.29463 0.00000 -0.00033 -0.00006 -0.00039 2.29424 D3 1.20571 0.00000 -0.00033 0.00003 -0.00030 1.20541 D4 -1.91771 0.00000 -0.00034 0.00001 -0.00033 -1.91804 D5 -2.97853 0.00000 -0.00031 -0.00002 -0.00033 -2.97886 D6 0.18123 0.00000 -0.00032 -0.00003 -0.00035 0.18088 D7 3.10629 0.00000 0.00010 -0.00001 0.00009 3.10638 D8 0.04849 0.00000 0.00030 0.00001 0.00031 0.04880 D9 -0.05317 0.00000 0.00012 0.00001 0.00012 -0.05304 D10 -3.11096 0.00000 0.00031 0.00002 0.00034 -3.11062 D11 -3.12546 0.00000 -0.00004 0.00002 -0.00001 -3.12547 D12 -0.00076 0.00000 -0.00002 -0.00002 -0.00004 -0.00079 D13 0.03407 0.00000 -0.00005 0.00001 -0.00004 0.03404 D14 -3.12441 0.00000 -0.00004 -0.00003 -0.00007 -3.12448 D15 0.03022 0.00000 -0.00008 -0.00001 -0.00009 0.03013 D16 -3.05843 0.00000 -0.00009 0.00002 -0.00007 -3.05851 D17 3.08268 0.00000 -0.00028 -0.00002 -0.00031 3.08237 D18 -0.00598 0.00000 -0.00030 0.00001 -0.00029 -0.00627 D19 -2.24938 0.00001 0.00076 0.00073 0.00149 -2.24788 D20 0.97836 0.00001 0.00096 0.00074 0.00170 0.98006 D21 0.01304 0.00000 -0.00002 0.00000 -0.00002 0.01302 D22 -3.11820 0.00000 -0.00012 0.00002 -0.00010 -3.11830 D23 3.10387 0.00000 -0.00001 -0.00004 -0.00005 3.10382 D24 -0.02738 0.00000 -0.00011 -0.00001 -0.00012 -0.02750 D25 -1.49673 0.00000 0.00201 0.00065 0.00266 -1.49406 D26 0.60951 0.00000 0.00195 0.00063 0.00257 0.61208 D27 2.70469 0.00000 0.00188 0.00065 0.00253 2.70722 D28 1.69809 0.00001 0.00200 0.00069 0.00268 1.70078 D29 -2.47885 0.00000 0.00193 0.00066 0.00259 -2.47626 D30 -0.38368 0.00000 0.00187 0.00068 0.00255 -0.38113 D31 -0.03196 0.00000 0.00009 0.00002 0.00011 -0.03185 D32 3.10735 0.00000 0.00002 0.00009 0.00011 3.10746 D33 3.09922 0.00000 0.00019 -0.00001 0.00018 3.09940 D34 -0.04467 0.00000 0.00012 0.00006 0.00018 -0.04449 D35 0.00775 0.00000 -0.00005 -0.00002 -0.00008 0.00767 D36 -3.11684 0.00000 -0.00007 0.00002 -0.00005 -3.11689 D37 -3.13156 0.00000 0.00001 -0.00009 -0.00008 -3.13164 D38 0.02704 0.00000 0.00000 -0.00005 -0.00005 0.02699 D39 0.38411 0.00000 -0.00361 0.00017 -0.00344 0.38067 D40 2.49178 0.00000 -0.00370 0.00020 -0.00349 2.48829 D41 -1.70607 0.00000 -0.00371 0.00020 -0.00350 -1.70957 D42 -2.75984 0.00000 -0.00368 0.00024 -0.00344 -2.76328 D43 -0.65217 0.00000 -0.00376 0.00027 -0.00349 -0.65567 D44 1.43316 0.00000 -0.00377 0.00027 -0.00350 1.42966 D45 -3.11664 0.00001 0.00007 0.00016 0.00023 -3.11641 D46 0.04693 0.00000 0.00009 -0.00017 -0.00009 0.04684 D47 3.13253 0.00000 -0.00038 -0.00015 -0.00053 3.13201 D48 -0.02928 0.00000 -0.00010 -0.00003 -0.00013 -0.02942 D49 -0.02936 0.00000 -0.00039 0.00016 -0.00023 -0.02959 D50 3.09201 0.00001 -0.00012 0.00028 0.00016 3.09217 D51 -3.11627 0.00001 0.00014 0.00009 0.00024 -3.11604 D52 0.04721 0.00000 -0.00015 -0.00004 -0.00019 0.04702 D53 -2.24818 0.00001 0.00077 0.00012 0.00089 -2.24730 D54 0.97870 0.00001 0.00081 0.00020 0.00100 0.97970 D55 -3.11077 0.00000 0.00010 0.00004 0.00014 -3.11063 D56 0.04948 0.00000 0.00005 0.00005 0.00010 0.04958 D57 -0.05215 0.00000 0.00005 -0.00003 0.00002 -0.05213 D58 3.10810 0.00000 0.00000 -0.00002 -0.00002 3.10808 D59 3.08285 0.00000 -0.00004 -0.00006 -0.00010 3.08275 D60 -0.00668 0.00000 -0.00013 0.00005 -0.00008 -0.00676 D61 0.02953 0.00000 0.00000 0.00002 0.00002 0.02955 D62 -3.06000 0.00000 -0.00009 0.00013 0.00004 -3.05996 D63 0.03412 0.00000 -0.00004 0.00002 -0.00003 0.03409 D64 -3.12371 0.00000 -0.00007 0.00002 -0.00005 -3.12376 D65 -3.12622 0.00000 0.00001 0.00001 0.00001 -3.12621 D66 -0.00086 0.00000 -0.00002 0.00001 -0.00001 -0.00087 D67 -0.86814 0.00000 0.00019 0.00004 0.00023 -0.86791 D68 1.20276 0.00000 0.00023 0.00003 0.00026 1.20302 D69 -2.98148 0.00000 0.00022 0.00004 0.00026 -2.98121 D70 2.29243 0.00000 0.00014 0.00005 0.00019 2.29263 D71 -1.91985 0.00000 0.00018 0.00004 0.00022 -1.91962 D72 0.17910 0.00000 0.00017 0.00006 0.00023 0.17933 D73 0.00636 0.00000 -0.00001 0.00001 0.00000 0.00636 D74 -3.13845 0.00000 0.00002 -0.00001 0.00001 -3.13844 D75 -3.11890 0.00000 0.00002 0.00001 0.00002 -3.11887 D76 0.01949 0.00000 0.00004 -0.00002 0.00002 0.01951 D77 -0.03022 0.00000 0.00006 -0.00002 0.00004 -0.03018 D78 3.10155 0.00000 0.00004 -0.00004 0.00000 3.10156 D79 3.11460 0.00000 0.00003 0.00000 0.00003 3.11463 D80 -0.03681 0.00000 0.00001 -0.00001 0.00000 -0.03681 D81 -0.80476 0.00000 -0.00009 0.00003 -0.00006 -0.80482 D82 1.27959 0.00000 -0.00008 0.00010 0.00002 1.27961 D83 -2.91023 0.00000 -0.00009 0.00006 -0.00002 -2.91026 D84 2.33351 0.00000 -0.00006 0.00000 -0.00006 2.33345 D85 -1.86533 0.00000 -0.00005 0.00007 0.00002 -1.86531 D86 0.22804 0.00000 -0.00006 0.00004 -0.00002 0.22801 D87 0.01233 0.00000 -0.00006 0.00001 -0.00005 0.01228 D88 3.10402 0.00000 0.00002 -0.00010 -0.00007 3.10395 D89 -3.11952 0.00000 -0.00003 0.00002 -0.00001 -3.11953 D90 -0.02783 0.00000 0.00005 -0.00008 -0.00004 -0.02787 D91 0.60740 0.00000 0.00104 0.00038 0.00143 0.60883 D92 2.70264 0.00000 0.00105 0.00032 0.00136 2.70400 D93 -1.49885 0.00000 0.00107 0.00037 0.00144 -1.49741 D94 -2.48185 0.00000 0.00096 0.00049 0.00145 -2.48040 D95 -0.38661 0.00000 0.00096 0.00042 0.00139 -0.38523 D96 1.69508 0.00000 0.00099 0.00048 0.00147 1.69655 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008999 0.001800 NO RMS Displacement 0.002136 0.001200 NO Predicted change in Energy=-8.071813D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006159 -0.009931 -0.001848 2 6 0 -0.004272 -0.004006 1.504077 3 6 0 1.214233 -0.001571 2.213803 4 6 0 1.216315 0.046781 3.621406 5 6 0 -0.012079 0.054636 4.284129 6 6 0 -1.227432 0.001473 3.609759 7 6 0 -1.197559 -0.022528 2.215282 8 1 0 -2.132258 -0.040618 1.663347 9 6 0 -2.535975 -0.032279 4.357910 10 1 0 -2.427566 0.365385 5.368465 11 1 0 -3.303689 0.551286 3.844980 12 1 0 -2.912643 -1.056404 4.446864 13 1 0 -0.012041 0.114124 5.368102 14 6 0 2.484904 0.157395 4.435809 15 1 0 2.941343 -0.817056 4.629083 16 1 0 3.236298 0.772625 3.937937 17 1 0 2.267925 0.609061 5.404903 18 7 0 2.393973 0.056475 1.445553 19 6 0 3.340731 -0.776185 1.623307 20 6 0 4.565802 -0.670105 0.831304 21 7 0 5.516861 -1.496280 1.016219 22 6 0 6.720663 -1.400643 0.290132 23 6 0 7.168687 -2.574752 -0.350938 24 6 0 8.368823 -2.544341 -1.048861 25 6 0 9.164568 -1.398973 -1.101840 26 6 0 8.723198 -0.270334 -0.420552 27 6 0 7.511956 -0.236386 0.273547 28 6 0 7.138396 1.020110 1.026067 29 1 0 6.639895 0.796372 1.970719 30 1 0 8.033905 1.602611 1.247499 31 1 0 6.468080 1.665148 0.451669 32 1 0 9.344014 0.620156 -0.416606 33 6 0 10.461354 -1.393624 -1.870954 34 1 0 11.055660 -2.285369 -1.656974 35 1 0 10.280236 -1.377665 -2.950256 36 1 0 11.065808 -0.519043 -1.625340 37 1 0 8.700153 -3.446349 -1.554243 38 6 0 6.341838 -3.832217 -0.296175 39 1 0 6.043254 -4.058015 0.729870 40 1 0 5.418899 -3.732793 -0.874903 41 1 0 6.899818 -4.679381 -0.697080 42 1 0 4.588493 0.130325 0.085507 43 1 0 3.298794 -1.605919 2.335487 44 1 0 0.654999 0.765206 -0.395480 45 1 0 0.356470 -0.961561 -0.401276 46 1 0 -1.013122 0.154107 -0.387677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505938 0.000000 3 C 2.529533 1.410132 0.000000 4 C 3.824347 2.444483 1.408435 0.000000 5 C 4.286467 2.780681 2.406917 1.395784 0.000000 6 C 3.812524 2.435169 2.812549 2.444195 1.390930 7 C 2.516994 1.389277 2.411884 2.794419 2.385675 8 H 2.700761 2.134252 3.391685 3.880022 3.372348 9 C 5.040630 3.815060 4.319977 3.824704 2.526469 10 H 5.902909 4.576276 4.832107 4.053590 2.665882 11 H 5.097720 4.083421 4.835081 4.553564 3.357709 12 H 5.416068 4.269211 4.809402 4.352780 3.110332 13 H 5.371386 3.865838 3.386257 2.136431 1.085604 14 C 5.091777 3.849299 2.564603 1.511557 2.503695 15 H 5.548400 4.370740 3.079205 2.176546 3.098636 16 H 5.162153 4.126514 2.767808 2.169648 3.344743 17 H 5.898099 4.555785 3.415590 2.145437 2.600373 18 N 2.803571 2.399721 1.409029 2.474128 3.721102 19 C 3.798676 3.435043 2.338953 3.030317 4.360226 20 C 4.693911 4.667107 3.686632 4.417880 5.779641 21 N 5.809427 5.740017 4.709667 5.259538 6.607099 22 C 6.875279 6.974884 5.998223 6.594716 7.962391 23 C 7.627489 7.842267 6.975290 7.621200 8.942087 24 C 8.812480 9.114797 8.264310 8.926572 10.268154 25 C 9.340324 9.633502 8.726628 9.358097 10.739296 26 C 8.743272 8.941133 7.962199 8.531781 9.926968 27 C 7.526565 7.619835 6.594015 7.136066 8.531152 28 C 7.291246 7.231530 6.127826 6.538670 7.916843 29 H 6.979340 6.708451 5.489409 5.718556 7.081723 30 H 8.294805 8.201179 7.072133 7.384821 8.738146 31 H 6.702786 6.766460 5.786707 6.344083 7.698959 32 H 9.380553 9.563946 8.567318 9.093613 10.485857 33 C 10.722733 11.083827 10.204524 10.849496 12.234186 34 H 11.414066 11.726847 10.819072 11.406706 12.777604 35 H 10.787666 11.291551 10.523951 11.285853 12.661736 36 H 11.201937 11.515433 10.585855 11.174123 12.568632 37 H 9.487822 9.847338 9.061107 9.746648 11.056513 38 C 7.415765 7.626875 6.875040 7.527620 8.744088 39 H 7.315586 7.321677 6.478907 6.964889 8.137181 40 H 6.637257 6.998156 6.414152 7.222444 8.393793 41 H 8.365383 8.623844 7.917134 8.560849 9.746675 42 H 4.597623 4.808729 3.991575 4.886834 6.228918 43 H 4.351210 3.763989 2.633274 2.953257 4.185275 44 H 1.092206 2.152822 2.776517 4.119052 4.780026 45 H 1.093911 2.162734 2.914786 4.235335 4.808482 46 H 1.090755 2.149770 3.428271 4.588535 4.778886 6 7 8 9 10 6 C 0.000000 7 C 1.395003 0.000000 8 H 2.146858 1.085643 0.000000 9 C 1.507698 2.526323 2.724652 0.000000 10 H 2.160047 3.406752 3.738977 1.091380 0.000000 11 H 2.160663 2.724144 2.546002 1.092260 1.767246 12 H 2.158654 2.998395 3.064114 1.094817 1.762422 13 H 2.140476 3.371113 4.271355 2.722529 2.428558 14 C 3.806325 4.303911 5.389243 5.025064 5.004545 15 H 4.368948 4.856771 5.927890 5.539894 5.547075 16 H 4.541725 4.822748 5.886978 5.843233 5.855904 17 H 3.976082 4.752070 5.812308 4.958322 4.701951 18 N 4.219169 3.673939 4.532507 5.726612 6.223496 19 C 5.041712 4.638373 5.522342 6.524348 6.971560 20 C 6.460062 5.962473 6.778831 7.954810 8.400314 21 N 7.379377 6.978047 7.813241 8.840722 9.247798 22 C 8.726859 8.264602 9.061434 10.203165 10.611240 23 C 9.634255 9.115558 9.848185 11.082322 11.551798 24 C 10.966861 10.417766 11.130921 12.428123 12.892269 25 C 11.495829 10.966840 11.709383 12.983814 13.392363 26 C 10.739289 10.267933 11.056054 12.233533 12.580000 27 C 9.357553 8.925902 9.745805 10.848253 11.185456 28 C 8.814770 8.484662 9.352876 10.286017 10.525813 29 H 8.075466 7.883914 8.817352 9.517454 9.692744 30 H 9.691041 9.423248 10.306502 11.138666 11.311740 31 H 8.483057 8.044912 8.851193 9.960571 10.246795 32 H 11.329160 10.884147 11.681937 12.820133 13.118768 33 C 12.985078 12.430105 13.149942 14.476967 14.887162 34 H 13.558852 13.048226 13.783490 15.032890 15.433103 35 H 13.317742 12.659343 13.309509 14.814676 15.288152 36 H 13.371648 12.860291 13.610044 14.867573 15.223885 37 H 11.709456 11.130884 11.802246 13.147623 13.648419 38 C 9.340629 8.812699 9.488216 10.719869 11.252132 39 H 8.811134 8.421460 9.156956 10.147531 10.622515 40 H 8.844810 8.191022 8.780367 10.215486 10.832439 41 H 10.320438 9.784459 10.424400 11.669733 12.216407 42 H 6.801613 6.167472 6.905599 8.308905 8.785783 43 H 4.969326 4.768518 5.691947 6.372681 6.773197 44 H 4.490966 3.296753 3.557657 5.780399 6.548674 45 H 4.418663 3.184834 3.362226 5.646207 6.542290 46 H 4.006085 2.615457 2.344586 4.987426 5.931144 11 12 13 14 15 11 H 0.000000 12 H 1.760639 0.000000 13 H 3.653212 3.260722 0.000000 14 C 5.831984 5.532355 2.665666 0.000000 15 H 6.441088 5.861711 3.183665 1.093274 0.000000 16 H 6.544391 6.435358 3.609806 1.091319 1.758343 17 H 5.786154 5.525386 2.333358 1.090974 1.757612 18 N 6.202051 6.197302 4.602023 2.993340 3.346272 19 C 7.130661 6.867000 5.104627 3.084507 3.032470 20 C 8.514865 8.315567 6.492627 4.243507 4.133230 21 N 9.486650 9.111496 7.218105 4.860144 4.488588 22 C 10.813631 10.497501 8.567941 6.128277 5.783626 23 C 11.706771 11.267542 9.565580 7.232938 6.764654 24 C 13.029971 12.636789 10.885024 8.485369 8.042394 25 C 13.554777 13.295281 11.329597 8.815086 8.480014 26 C 12.787331 12.637344 10.486216 7.917292 7.695945 27 C 11.417256 11.258831 9.093287 6.538405 6.340219 28 C 10.826043 10.818372 8.414442 5.833148 5.828565 29 H 10.121649 10.040671 7.500395 4.873285 4.832115 30 H 11.678751 11.710389 9.161452 6.560898 6.574503 31 H 10.403976 10.553028 8.280638 5.832014 6.004166 32 H 13.346545 13.292474 11.011571 8.414718 8.277606 33 C 15.031001 14.795012 12.820657 10.286141 9.956580 34 H 15.636784 15.293158 13.326787 10.795691 10.368828 35 H 15.310752 15.128538 13.317338 10.847930 10.565038 36 H 15.412737 15.249837 13.115940 10.527441 10.257366 37 H 13.755905 13.288423 11.683243 9.353984 8.849328 38 C 11.375432 10.763224 9.382400 7.292779 6.701696 39 H 10.877266 10.150558 8.694052 6.645715 5.943865 40 H 10.803434 10.242015 9.125185 7.207327 6.703259 41 H 12.332953 11.656351 10.370049 8.320602 7.678222 42 H 8.751993 8.757672 7.005069 4.832282 4.924908 43 H 7.108086 6.583452 4.808007 2.860602 2.451664 44 H 5.805039 6.284476 5.838470 5.201859 5.742575 45 H 5.806562 5.848125 5.880359 5.401823 5.657470 46 H 4.829061 5.333508 5.842324 5.958373 6.461334 16 17 18 19 20 16 H 0.000000 17 H 1.765358 0.000000 18 N 2.726603 3.999712 0.000000 19 C 2.786975 4.167768 1.273290 0.000000 20 C 3.674265 5.275824 2.371089 1.462642 0.000000 21 N 4.345726 5.852230 3.513944 2.371210 1.273292 22 C 5.492757 7.072954 4.709399 3.686631 2.338798 23 C 6.712903 8.202672 5.740089 4.667519 3.435169 24 C 7.887537 9.424223 6.977477 5.962262 4.637968 25 C 8.078340 9.691934 7.378922 6.459982 5.041521 26 C 7.084509 8.739555 6.606682 5.779637 4.360149 27 C 5.720761 7.385490 5.258623 4.417279 3.029691 28 C 4.875101 6.562367 4.859436 4.243305 3.084315 29 H 3.931283 5.562628 4.341786 3.671256 2.784005 30 H 5.562766 7.177582 5.851375 5.275015 4.167276 31 H 4.836846 6.579602 4.491546 4.136805 3.035818 32 H 7.502632 9.163031 7.217233 6.492336 5.104249 33 C 9.520362 11.139171 8.842209 7.955776 6.525582 34 H 10.089439 11.639249 9.493931 8.518099 7.135745 35 H 10.084048 11.745335 9.141829 8.332826 6.888802 36 H 9.691217 11.318113 9.217501 8.384310 6.950395 37 H 8.821423 10.307746 7.812583 6.778644 5.521886 38 C 6.984029 8.296024 5.808716 4.693654 3.797955 39 H 6.442498 7.608590 5.546033 4.344223 3.697443 40 H 6.944493 8.259316 5.375244 4.393333 3.608182 41 H 8.039225 9.308934 6.879087 5.769423 4.884453 42 H 4.133061 5.823246 2.582847 2.177957 1.094265 43 H 2.868662 3.923027 2.091468 1.094266 2.177986 44 H 5.043973 6.022488 2.629778 3.696558 4.342752 45 H 5.489042 6.311278 2.932336 3.610971 4.395757 46 H 6.095167 6.672798 3.870214 4.885236 5.769717 21 22 23 24 25 21 N 0.000000 22 C 1.409074 0.000000 23 C 2.400156 1.410755 0.000000 24 C 3.673782 2.411924 1.388650 0.000000 25 C 4.219172 2.812518 2.435129 1.395667 0.000000 26 C 3.721271 2.406827 2.780593 2.385679 1.390247 27 C 2.473722 1.407804 2.444539 2.794574 2.444263 28 C 2.993609 2.564400 3.849688 4.304020 3.805959 29 H 2.725534 2.767268 4.127250 4.823632 4.542481 30 H 3.999016 3.414775 4.555652 4.752121 3.975839 31 H 3.349353 3.080417 4.371703 4.856359 4.367296 32 H 4.602107 3.386012 3.865721 3.371170 2.139773 33 C 5.726633 4.320083 3.814076 2.525604 1.507721 34 H 6.200558 4.833855 4.110722 2.766940 2.161042 35 H 6.199737 4.813648 4.227436 2.937675 2.159123 36 H 6.222832 4.829755 4.586676 3.421679 2.159408 37 H 4.532482 3.391904 2.133779 1.085729 2.147579 38 C 2.803492 2.529786 1.505953 2.516710 3.812817 39 H 2.630887 2.777387 2.152861 3.295961 4.490909 40 H 2.930517 2.913902 2.162720 3.185080 4.419078 41 H 3.870413 3.428821 2.149783 2.615363 4.006745 42 H 2.091396 2.632847 3.763685 4.767759 4.968803 43 H 2.583081 3.991842 4.809531 6.167629 6.801863 44 H 5.544810 6.477132 7.320207 8.419210 8.808823 45 H 5.378183 6.416681 7.000801 8.192824 8.846735 46 H 6.880071 7.917582 8.624964 9.784666 10.320245 26 27 28 29 30 26 C 0.000000 27 C 1.396436 0.000000 28 C 2.503907 1.511495 0.000000 29 H 3.346071 2.169671 1.091298 0.000000 30 H 2.601046 2.145442 1.090997 1.765314 0.000000 31 H 3.097163 2.176520 1.093312 1.758354 1.757573 32 H 1.085541 2.136917 2.665712 3.611459 2.334705 33 C 2.527179 3.825838 5.026022 5.844493 4.959303 34 H 3.321067 4.525824 5.785314 6.492786 5.716936 35 H 3.170166 4.399864 5.606392 6.495731 5.616867 36 H 2.645977 4.039249 4.982320 5.852407 4.684768 37 H 3.372367 3.880269 5.389466 5.888184 5.812542 38 C 4.286416 3.824102 5.091946 5.162508 5.897743 39 H 4.780387 4.119485 5.203309 5.045866 6.022733 40 H 4.807646 4.233756 5.400042 5.486506 6.309468 41 H 4.779214 4.588795 5.959057 6.096605 6.673153 42 H 4.184783 2.952367 2.859786 2.864593 3.922845 43 H 6.229262 4.886507 4.832510 4.131224 5.822341 44 H 8.134421 6.961942 6.642304 6.435748 7.605845 45 H 8.395255 7.223728 7.208249 6.942487 8.260535 46 H 9.745622 8.559594 8.318406 8.033879 9.307022 31 32 33 34 35 31 H 0.000000 32 H 3.180709 0.000000 33 C 5.540479 2.723764 0.000000 34 H 6.410838 3.593093 1.092793 0.000000 35 H 5.946793 3.359641 1.094509 1.760053 0.000000 36 H 5.497614 2.392360 1.091139 1.766639 1.763451 37 H 5.927330 4.271444 2.723199 2.628086 2.953805 38 C 5.549436 5.371330 5.039552 5.144378 5.346022 39 H 5.745648 5.839067 5.777792 5.827822 6.219294 40 H 5.656709 5.879178 5.647140 5.871946 5.786736 41 H 6.462127 5.842761 4.985853 4.891188 5.235013 42 H 2.454099 4.806977 6.375003 7.120117 6.624638 43 H 4.928796 7.005292 8.309121 8.750449 8.759664 44 H 5.943018 8.690251 10.148998 10.911971 10.186460 45 H 6.706631 9.125679 10.220339 10.853659 10.254345 46 H 7.678290 10.367657 11.673011 12.378111 11.681313 36 37 38 39 40 36 H 0.000000 37 H 3.764372 0.000000 38 C 5.921123 2.700608 0.000000 39 H 6.580075 3.556743 1.092203 0.000000 40 H 6.540561 3.363062 1.093905 1.752395 0.000000 41 H 5.960332 2.344421 1.090758 1.776509 1.766570 42 H 6.730846 5.690969 4.349901 4.480371 4.066405 43 H 8.786123 6.905930 4.598061 4.015326 4.396027 44 H 10.561571 9.154476 7.313432 7.318686 6.569367 45 H 10.788146 8.781831 6.639002 6.573206 5.790703 46 H 12.160818 10.424580 8.366276 8.293571 7.531021 41 42 43 44 45 41 H 0.000000 42 H 5.393324 0.000000 43 H 5.622278 3.120942 0.000000 44 H 8.290491 4.013327 4.479963 0.000000 45 H 7.531606 4.397635 4.069686 1.752392 0.000000 46 H 9.277551 5.621615 5.394991 1.776550 1.766545 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.234434 -2.031343 1.814727 2 6 0 3.816052 -0.984477 0.901688 3 6 0 2.982599 -0.010060 0.314884 4 6 0 3.532460 0.994431 -0.505080 5 6 0 4.907282 0.972456 -0.745073 6 6 0 5.743834 -0.006865 -0.219910 7 6 0 5.173685 -0.974937 0.607014 8 1 0 5.807644 -1.737394 1.049026 9 6 0 7.218274 -0.026496 -0.534223 10 1 0 7.570945 0.956041 -0.852585 11 1 0 7.806867 -0.332704 0.333432 12 1 0 7.439651 -0.732103 -1.341525 13 1 0 5.335527 1.758815 -1.358899 14 6 0 2.710377 2.126423 -1.077425 15 1 0 2.221877 1.852308 -2.016295 16 1 0 1.927868 2.450176 -0.389064 17 1 0 3.351182 2.984252 -1.286521 18 7 0 1.621232 -0.040585 0.676978 19 6 0 0.702298 -0.046042 -0.204383 20 6 0 -0.702188 -0.046093 0.203955 21 7 0 -1.621279 -0.040977 -0.677247 22 6 0 -2.982512 -0.010106 -0.314508 23 6 0 -3.816390 -0.985701 -0.900247 24 6 0 -5.173309 -0.976161 -0.605239 25 6 0 -5.743527 -0.006812 0.221259 26 6 0 -4.907055 0.971804 0.746059 27 6 0 -3.531734 0.994083 0.505170 28 6 0 -2.709961 2.126007 1.077930 29 1 0 -1.925184 2.447874 0.391301 30 1 0 -3.350327 2.984931 1.283976 31 1 0 -2.224390 1.852856 2.018642 32 1 0 -5.334880 1.757540 1.360863 33 6 0 -7.219698 -0.023488 0.527625 34 1 0 -7.813019 -0.178843 -0.376825 35 1 0 -7.469965 -0.832633 1.220880 36 1 0 -7.541589 0.913483 0.984851 37 1 0 -5.807217 -1.739663 -1.045732 38 6 0 -3.234227 -2.033788 -1.811562 39 1 0 -2.600123 -1.577801 -2.575037 40 1 0 -2.603468 -2.739198 -1.262774 41 1 0 -4.025547 -2.602267 -2.301866 42 1 0 -0.889632 -0.070177 1.281777 43 1 0 0.889793 -0.070528 -1.282189 44 1 0 2.598618 -1.574546 2.576297 45 1 0 2.605496 -2.739081 1.266837 46 1 0 4.026044 -2.597409 2.307342 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166705 0.0927743 0.0902210 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7383796660 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.45D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000005 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -886.338479158 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012579 0.000002480 0.000021498 2 6 -0.000018029 -0.000002895 -0.000017701 3 6 -0.000002555 -0.000006770 0.000009235 4 6 0.000022222 0.000001840 0.000002829 5 6 -0.000028007 0.000000177 -0.000016548 6 6 0.000020878 0.000006619 0.000036388 7 6 0.000003524 -0.000001822 -0.000016665 8 1 -0.000000394 0.000002729 0.000000944 9 6 -0.000004467 0.000008474 -0.000008684 10 1 -0.000003941 -0.000003321 -0.000004164 11 1 0.000004324 -0.000003448 -0.000001894 12 1 0.000000097 0.000000535 0.000000309 13 1 0.000001785 0.000003542 0.000001046 14 6 -0.000014310 0.000004409 -0.000012397 15 1 0.000002315 0.000000247 0.000001459 16 1 0.000001176 0.000000043 0.000000104 17 1 0.000001198 -0.000000552 0.000001723 18 7 0.000008042 0.000006105 0.000002961 19 6 -0.000001810 -0.000001502 -0.000005878 20 6 0.000000221 0.000006831 0.000009911 21 7 0.000008057 -0.000002111 -0.000017379 22 6 -0.000013224 -0.000006327 0.000014755 23 6 -0.000021838 -0.000012173 0.000011779 24 6 0.000026570 0.000017459 -0.000007459 25 6 -0.000001887 -0.000026814 -0.000006133 26 6 -0.000022107 0.000017196 0.000019410 27 6 0.000025519 -0.000007526 -0.000018420 28 6 -0.000008207 0.000021601 0.000004070 29 1 0.000001895 -0.000003127 0.000000702 30 1 0.000000751 -0.000004848 -0.000000106 31 1 0.000001839 -0.000005760 0.000000684 32 1 0.000002964 -0.000003149 -0.000001981 33 6 -0.000002148 -0.000007745 -0.000001350 34 1 0.000000008 0.000001112 0.000003183 35 1 0.000000721 0.000001763 0.000002657 36 1 0.000002765 0.000000542 0.000000753 37 1 -0.000003771 -0.000004079 0.000002578 38 6 0.000012175 0.000012643 -0.000004036 39 1 -0.000001913 -0.000002414 0.000002462 40 1 -0.000001804 -0.000002680 0.000002525 41 1 -0.000000995 -0.000002577 0.000001374 42 1 -0.000001299 -0.000002086 -0.000001056 43 1 -0.000001608 -0.000000378 0.000000428 44 1 -0.000001727 -0.000000175 -0.000003424 45 1 -0.000003405 -0.000002062 -0.000003824 46 1 -0.000002177 -0.000000007 -0.000006668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036388 RMS 0.000009663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019072 RMS 0.000004372 Search for a local minimum. Step number 14 out of a maximum of 100 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.11D-07 DEPred=-8.07D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.16D-02 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00162 0.00582 0.00663 0.00717 Eigenvalues --- 0.00728 0.01255 0.01457 0.01476 0.01516 Eigenvalues --- 0.01540 0.01560 0.01572 0.01709 0.01763 Eigenvalues --- 0.01916 0.01978 0.02069 0.02129 0.02134 Eigenvalues --- 0.02162 0.02176 0.02188 0.02192 0.02204 Eigenvalues --- 0.02209 0.02312 0.02673 0.03063 0.03754 Eigenvalues --- 0.05170 0.06933 0.06965 0.07071 0.07079 Eigenvalues --- 0.07111 0.07140 0.07155 0.07171 0.07176 Eigenvalues --- 0.07202 0.07216 0.07223 0.14606 0.15771 Eigenvalues --- 0.15959 0.15995 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16006 0.16029 0.16033 0.16055 Eigenvalues --- 0.16141 0.16506 0.21293 0.22007 0.22037 Eigenvalues --- 0.23454 0.23459 0.23552 0.23717 0.24649 Eigenvalues --- 0.24925 0.24944 0.24969 0.24992 0.25002 Eigenvalues --- 0.25011 0.25073 0.25712 0.29399 0.30682 Eigenvalues --- 0.30948 0.31059 0.31164 0.31451 0.31577 Eigenvalues --- 0.31733 0.32074 0.32928 0.34033 0.34166 Eigenvalues --- 0.34279 0.34323 0.34342 0.34346 0.34372 Eigenvalues --- 0.34386 0.34454 0.34472 0.34494 0.34523 Eigenvalues --- 0.34563 0.34610 0.34694 0.34779 0.34883 Eigenvalues --- 0.34966 0.35105 0.35184 0.35321 0.35901 Eigenvalues --- 0.36482 0.36726 0.41558 0.41979 0.42461 Eigenvalues --- 0.42966 0.44334 0.45002 0.45557 0.46161 Eigenvalues --- 0.46778 0.46871 0.46959 0.48579 0.49838 Eigenvalues --- 0.75398 0.75829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.36131129D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20940 -0.14792 -0.24696 0.13357 0.05192 Iteration 1 RMS(Cart)= 0.00102093 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84581 -0.00001 -0.00001 -0.00003 -0.00004 2.84577 R2 2.06397 0.00000 -0.00001 0.00001 0.00000 2.06397 R3 2.06719 0.00000 0.00000 0.00001 0.00001 2.06720 R4 2.06123 0.00000 0.00001 0.00001 0.00002 2.06125 R5 2.66476 0.00001 0.00006 -0.00005 0.00000 2.66476 R6 2.62535 -0.00001 -0.00004 0.00004 0.00000 2.62535 R7 2.66156 0.00000 -0.00005 0.00003 -0.00003 2.66153 R8 2.66268 0.00000 0.00004 0.00001 0.00005 2.66273 R9 2.63765 0.00001 0.00004 -0.00003 0.00001 2.63766 R10 2.85643 -0.00001 0.00000 -0.00004 -0.00004 2.85639 R11 2.62848 -0.00002 -0.00006 0.00002 -0.00004 2.62844 R12 2.05149 0.00000 0.00002 0.00000 0.00002 2.05151 R13 2.63617 0.00001 0.00005 -0.00003 0.00003 2.63620 R14 2.84914 0.00000 0.00004 -0.00002 0.00002 2.84915 R15 2.05157 0.00000 0.00000 0.00000 0.00000 2.05156 R16 2.06241 0.00000 0.00002 -0.00001 0.00001 2.06242 R17 2.06407 -0.00001 -0.00002 -0.00002 -0.00004 2.06403 R18 2.06890 0.00000 0.00001 0.00000 0.00001 2.06892 R19 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R20 2.06229 0.00000 0.00001 0.00001 0.00002 2.06231 R21 2.06164 0.00000 -0.00001 0.00000 -0.00001 2.06164 R22 2.40617 0.00000 0.00000 -0.00002 -0.00001 2.40616 R23 2.76399 0.00000 0.00000 0.00001 0.00001 2.76400 R24 2.06786 0.00000 0.00000 0.00001 0.00001 2.06787 R25 2.40617 0.00000 0.00000 0.00000 0.00000 2.40617 R26 2.06786 0.00000 0.00000 0.00000 0.00000 2.06786 R27 2.66276 -0.00001 -0.00002 -0.00001 -0.00003 2.66273 R28 2.66594 0.00000 -0.00006 0.00002 -0.00004 2.66590 R29 2.66036 0.00001 0.00008 -0.00002 0.00006 2.66042 R30 2.62417 0.00001 0.00007 0.00000 0.00007 2.62424 R31 2.84584 -0.00001 0.00001 -0.00004 -0.00003 2.84581 R32 2.63743 -0.00002 -0.00006 -0.00001 -0.00007 2.63736 R33 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 R34 2.62719 0.00002 0.00006 0.00001 0.00006 2.62725 R35 2.84918 0.00000 0.00000 0.00000 0.00000 2.84918 R36 2.63888 -0.00002 -0.00007 0.00000 -0.00008 2.63881 R37 2.05138 0.00000 0.00001 0.00000 0.00000 2.05138 R38 2.85631 0.00001 -0.00001 0.00004 0.00003 2.85634 R39 2.06225 0.00000 0.00001 0.00000 0.00001 2.06226 R40 2.06169 0.00000 0.00000 -0.00001 -0.00001 2.06168 R41 2.06606 0.00000 0.00000 -0.00001 -0.00002 2.06604 R42 2.06508 0.00000 0.00000 0.00000 -0.00001 2.06507 R43 2.06832 0.00000 -0.00001 0.00000 -0.00001 2.06832 R44 2.06195 0.00000 0.00001 0.00000 0.00002 2.06197 R45 2.06396 0.00000 0.00000 0.00000 0.00001 2.06397 R46 2.06718 0.00000 -0.00001 0.00001 0.00000 2.06718 R47 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 A1 1.93569 0.00000 0.00000 0.00003 0.00003 1.93571 A2 1.94781 0.00000 -0.00001 0.00003 0.00002 1.94782 A3 1.93295 0.00000 0.00000 0.00002 0.00003 1.93297 A4 1.85993 0.00000 0.00003 -0.00001 0.00002 1.85996 A5 1.90141 0.00000 0.00000 -0.00003 -0.00004 1.90137 A6 1.88357 -0.00001 -0.00002 -0.00004 -0.00006 1.88351 A7 2.09947 0.00000 -0.00002 0.00001 -0.00001 2.09946 A8 2.10690 0.00001 0.00004 0.00001 0.00005 2.10695 A9 2.07667 0.00000 -0.00003 -0.00001 -0.00004 2.07663 A10 2.09942 0.00000 0.00002 0.00002 0.00004 2.09946 A11 2.03660 0.00000 -0.00001 0.00005 0.00004 2.03665 A12 2.14392 0.00000 -0.00002 -0.00008 -0.00009 2.14383 A13 2.06396 0.00000 -0.00001 -0.00001 -0.00002 2.06394 A14 2.14387 0.00000 0.00000 -0.00007 -0.00007 2.14380 A15 2.07417 0.00001 0.00000 0.00008 0.00008 2.07425 A16 2.13953 0.00000 0.00000 0.00000 0.00000 2.13953 A17 2.06504 0.00000 -0.00005 0.00001 -0.00004 2.06501 A18 2.07857 0.00000 0.00004 -0.00001 0.00003 2.07860 A19 2.05624 0.00000 0.00000 0.00000 0.00000 2.05624 A20 2.11604 0.00002 0.00003 0.00001 0.00005 2.11608 A21 2.11091 -0.00002 -0.00003 -0.00001 -0.00005 2.11086 A22 2.12927 0.00000 0.00001 0.00000 0.00001 2.12929 A23 2.07084 0.00000 0.00003 -0.00001 0.00002 2.07086 A24 2.08295 0.00000 -0.00004 0.00001 -0.00003 2.08291 A25 1.94454 0.00001 0.00003 0.00003 0.00007 1.94461 A26 1.94447 0.00000 0.00001 -0.00003 -0.00002 1.94445 A27 1.93891 0.00000 0.00000 -0.00001 -0.00001 1.93891 A28 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A29 1.87526 0.00000 -0.00005 -0.00003 -0.00008 1.87518 A30 1.87141 0.00000 0.00000 0.00002 0.00002 1.87143 A31 1.96104 0.00000 0.00001 0.00003 0.00004 1.96108 A32 1.95336 0.00000 -0.00003 -0.00001 -0.00004 1.95332 A33 1.91981 0.00000 0.00000 0.00003 0.00003 1.91984 A34 1.87096 0.00000 -0.00002 -0.00002 -0.00003 1.87092 A35 1.87026 0.00000 0.00001 -0.00002 -0.00001 1.87025 A36 1.88472 0.00000 0.00002 0.00000 0.00001 1.88473 A37 2.11706 0.00000 -0.00002 -0.00003 -0.00005 2.11702 A38 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A39 2.16303 0.00000 0.00001 -0.00002 -0.00001 2.16302 A40 2.02585 0.00000 -0.00001 0.00001 0.00000 2.02585 A41 2.09429 0.00000 -0.00001 0.00000 -0.00001 2.09429 A42 2.02581 0.00000 0.00000 -0.00001 0.00000 2.02580 A43 2.16290 0.00000 0.00000 0.00000 0.00001 2.16291 A44 2.11676 0.00001 0.00003 0.00001 0.00004 2.11681 A45 2.03642 0.00000 -0.00002 0.00001 -0.00001 2.03642 A46 2.14408 0.00000 0.00002 0.00000 0.00002 2.14410 A47 2.09951 0.00000 -0.00001 0.00000 -0.00001 2.09950 A48 2.07673 0.00000 0.00000 -0.00001 -0.00001 2.07672 A49 2.09907 0.00001 0.00002 0.00001 0.00004 2.09910 A50 2.10724 0.00000 -0.00003 0.00000 -0.00002 2.10721 A51 2.12917 0.00000 0.00000 0.00001 0.00001 2.12918 A52 2.07087 -0.00001 -0.00005 -0.00001 -0.00007 2.07081 A53 2.08304 0.00000 0.00005 0.00000 0.00006 2.08309 A54 2.05626 0.00000 -0.00001 0.00000 0.00000 2.05626 A55 2.10908 0.00000 0.00005 -0.00002 0.00003 2.10911 A56 2.11784 0.00000 -0.00004 0.00001 -0.00003 2.11781 A57 2.13967 0.00000 0.00001 -0.00001 0.00000 2.13967 A58 2.07850 0.00000 -0.00005 0.00000 -0.00005 2.07845 A59 2.06497 0.00000 0.00004 0.00001 0.00005 2.06502 A60 2.06381 0.00000 0.00000 0.00002 0.00001 2.06382 A61 2.14445 0.00000 -0.00001 -0.00002 -0.00003 2.14442 A62 2.07378 0.00000 0.00001 0.00001 0.00002 2.07380 A63 1.95350 0.00000 0.00000 -0.00004 -0.00004 1.95345 A64 1.91987 0.00000 0.00000 -0.00002 -0.00003 1.91985 A65 1.96104 0.00000 0.00001 0.00000 0.00001 1.96105 A66 1.88464 0.00000 -0.00002 0.00001 -0.00001 1.88464 A67 1.87095 0.00000 0.00000 0.00002 0.00002 1.87098 A68 1.87012 0.00000 0.00001 0.00003 0.00005 1.87017 A69 1.94440 0.00000 0.00001 -0.00001 0.00001 1.94441 A70 1.93987 0.00000 0.00001 0.00000 0.00001 1.93988 A71 1.94387 0.00000 -0.00002 0.00001 -0.00001 1.94386 A72 1.87023 0.00000 0.00002 0.00002 0.00004 1.87027 A73 1.88465 0.00000 -0.00001 -0.00001 -0.00002 1.88463 A74 1.87754 0.00000 -0.00002 -0.00001 -0.00003 1.87751 A75 1.93573 0.00000 -0.00001 0.00002 0.00001 1.93573 A76 1.94777 0.00000 0.00001 0.00001 0.00002 1.94780 A77 1.93295 0.00000 -0.00001 0.00002 0.00001 1.93295 A78 1.85995 0.00000 0.00000 -0.00002 -0.00002 1.85993 A79 1.90135 0.00000 0.00000 -0.00001 -0.00002 1.90133 A80 1.88362 0.00000 0.00001 -0.00002 -0.00001 1.88361 D1 -0.86550 0.00000 0.00008 0.00006 0.00014 -0.86536 D2 2.29424 0.00000 0.00010 0.00001 0.00011 2.29435 D3 1.20541 0.00000 0.00012 0.00008 0.00020 1.20561 D4 -1.91804 0.00000 0.00014 0.00004 0.00017 -1.91786 D5 -2.97886 0.00000 0.00009 0.00007 0.00015 -2.97871 D6 0.18088 0.00000 0.00011 0.00002 0.00013 0.18101 D7 3.10638 0.00000 0.00002 -0.00004 -0.00002 3.10636 D8 0.04880 0.00000 0.00003 0.00006 0.00009 0.04890 D9 -0.05304 0.00000 0.00000 0.00000 0.00000 -0.05304 D10 -3.11062 0.00000 0.00001 0.00011 0.00012 -3.11051 D11 -3.12547 0.00000 -0.00003 0.00004 0.00001 -3.12546 D12 -0.00079 0.00000 -0.00007 0.00005 -0.00001 -0.00081 D13 0.03404 0.00000 -0.00001 0.00000 -0.00001 0.03402 D14 -3.12448 0.00000 -0.00005 0.00001 -0.00004 -3.12451 D15 0.03013 0.00000 0.00001 0.00000 0.00000 0.03014 D16 -3.05851 0.00000 -0.00001 0.00004 0.00003 -3.05848 D17 3.08237 0.00000 0.00000 -0.00011 -0.00011 3.08226 D18 -0.00627 0.00000 -0.00002 -0.00006 -0.00009 -0.00635 D19 -2.24788 0.00001 0.00027 0.00049 0.00076 -2.24712 D20 0.98006 0.00001 0.00028 0.00059 0.00087 0.98093 D21 0.01302 0.00000 -0.00001 0.00001 0.00001 0.01303 D22 -3.11830 0.00000 -0.00001 0.00001 0.00000 -3.11830 D23 3.10382 0.00000 0.00002 -0.00004 -0.00002 3.10380 D24 -0.02750 0.00000 0.00001 -0.00004 -0.00003 -0.02753 D25 -1.49406 0.00000 0.00038 0.00042 0.00081 -1.49326 D26 0.61208 0.00000 0.00035 0.00041 0.00076 0.61285 D27 2.70722 0.00000 0.00036 0.00042 0.00078 2.70799 D28 1.70078 0.00000 0.00036 0.00047 0.00084 1.70161 D29 -2.47626 0.00000 0.00033 0.00046 0.00079 -2.47547 D30 -0.38113 0.00000 0.00034 0.00047 0.00080 -0.38032 D31 -0.03185 0.00000 0.00000 -0.00002 -0.00002 -0.03187 D32 3.10746 0.00000 -0.00007 -0.00010 -0.00017 3.10728 D33 3.09940 0.00000 0.00000 -0.00002 -0.00002 3.09938 D34 -0.04449 0.00000 -0.00007 -0.00010 -0.00017 -0.04465 D35 0.00767 0.00000 0.00001 0.00001 0.00002 0.00769 D36 -3.11689 0.00000 0.00005 0.00000 0.00005 -3.11684 D37 -3.13164 0.00000 0.00008 0.00009 0.00018 -3.13146 D38 0.02699 0.00000 0.00012 0.00008 0.00020 0.02719 D39 0.38067 0.00000 0.00197 0.00141 0.00338 0.38405 D40 2.48829 0.00000 0.00201 0.00143 0.00344 2.49173 D41 -1.70957 0.00000 0.00201 0.00143 0.00344 -1.70613 D42 -2.76328 0.00000 0.00190 0.00132 0.00322 -2.76006 D43 -0.65567 0.00000 0.00193 0.00135 0.00328 -0.65238 D44 1.42966 0.00000 0.00194 0.00135 0.00329 1.43295 D45 -3.11641 0.00000 -0.00002 -0.00008 -0.00010 -3.11652 D46 0.04684 0.00000 0.00006 -0.00007 -0.00001 0.04683 D47 3.13201 0.00000 0.00003 0.00010 0.00014 3.13214 D48 -0.02942 0.00000 0.00002 -0.00002 0.00000 -0.02942 D49 -0.02959 0.00000 -0.00005 0.00009 0.00005 -0.02955 D50 3.09217 0.00000 -0.00006 -0.00003 -0.00009 3.09208 D51 -3.11604 0.00000 -0.00001 -0.00009 -0.00010 -3.11614 D52 0.04702 0.00000 0.00000 0.00004 0.00005 0.04707 D53 -2.24730 0.00000 -0.00010 -0.00007 -0.00017 -2.24747 D54 0.97970 0.00000 -0.00007 -0.00017 -0.00023 0.97947 D55 -3.11063 0.00000 0.00001 -0.00007 -0.00006 -3.11069 D56 0.04958 0.00000 0.00000 -0.00006 -0.00006 0.04952 D57 -0.05213 0.00000 -0.00003 0.00003 0.00000 -0.05213 D58 3.10808 0.00000 -0.00003 0.00004 0.00000 3.10808 D59 3.08275 0.00000 -0.00002 0.00009 0.00007 3.08282 D60 -0.00676 0.00000 0.00001 0.00006 0.00007 -0.00669 D61 0.02955 0.00000 0.00002 -0.00001 0.00001 0.02956 D62 -3.05996 0.00000 0.00005 -0.00004 0.00000 -3.05996 D63 0.03409 0.00000 0.00001 -0.00002 0.00000 0.03408 D64 -3.12376 0.00000 -0.00001 0.00000 0.00000 -3.12376 D65 -3.12621 0.00000 0.00002 -0.00003 -0.00001 -3.12622 D66 -0.00087 0.00000 0.00000 -0.00001 0.00000 -0.00088 D67 -0.86791 0.00000 -0.00004 0.00001 -0.00003 -0.86794 D68 1.20302 0.00000 -0.00004 0.00000 -0.00003 1.20299 D69 -2.98121 0.00000 -0.00002 0.00001 -0.00002 -2.98123 D70 2.29263 0.00000 -0.00005 0.00002 -0.00003 2.29260 D71 -1.91962 0.00000 -0.00004 0.00001 -0.00003 -1.91965 D72 0.17933 0.00000 -0.00003 0.00002 -0.00002 0.17931 D73 0.00636 0.00000 0.00000 -0.00001 0.00000 0.00636 D74 -3.13844 0.00000 0.00000 0.00002 0.00001 -3.13843 D75 -3.11887 0.00000 0.00003 -0.00003 0.00000 -3.11887 D76 0.01951 0.00000 0.00002 0.00000 0.00002 0.01953 D77 -0.03018 0.00000 -0.00001 0.00002 0.00001 -0.03017 D78 3.10156 0.00000 -0.00002 0.00003 0.00001 3.10156 D79 3.11463 0.00000 0.00000 0.00000 -0.00001 3.11463 D80 -0.03681 0.00000 -0.00001 0.00000 -0.00001 -0.03682 D81 -0.80482 0.00000 -0.00001 0.00006 0.00005 -0.80478 D82 1.27961 0.00000 0.00003 0.00008 0.00011 1.27971 D83 -2.91026 0.00000 0.00000 0.00007 0.00007 -2.91019 D84 2.33345 0.00000 -0.00002 0.00009 0.00007 2.33351 D85 -1.86531 0.00000 0.00002 0.00010 0.00012 -1.86518 D86 0.22801 0.00000 0.00000 0.00009 0.00009 0.22810 D87 0.01228 0.00000 0.00000 -0.00001 -0.00001 0.01227 D88 3.10395 0.00000 -0.00003 0.00002 -0.00001 3.10393 D89 -3.11953 0.00000 0.00001 -0.00002 -0.00001 -3.11954 D90 -0.02787 0.00000 -0.00002 0.00001 -0.00001 -0.02787 D91 0.60883 0.00000 0.00004 0.00030 0.00035 0.60918 D92 2.70400 0.00000 0.00002 0.00028 0.00030 2.70430 D93 -1.49741 0.00000 0.00004 0.00030 0.00034 -1.49707 D94 -2.48040 0.00000 0.00007 0.00028 0.00034 -2.48005 D95 -0.38523 0.00000 0.00004 0.00025 0.00029 -0.38493 D96 1.69655 0.00000 0.00006 0.00028 0.00034 1.69689 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006703 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-2.291777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005822 -0.010442 -0.001769 2 6 0 -0.004118 -0.004224 1.504134 3 6 0 1.214308 -0.001363 2.213995 4 6 0 1.216282 0.047290 3.621575 5 6 0 -0.012177 0.055006 4.284194 6 6 0 -1.227443 0.001415 3.609745 7 6 0 -1.197450 -0.022862 2.215262 8 1 0 -2.132116 -0.041244 1.663286 9 6 0 -2.536073 -0.032700 4.357742 10 1 0 -2.428730 0.368199 5.367138 11 1 0 -3.304833 0.547739 3.842876 12 1 0 -2.910682 -1.057319 4.449747 13 1 0 -0.012206 0.114730 5.368163 14 6 0 2.484827 0.158397 4.435944 15 1 0 2.941974 -0.815813 4.628766 16 1 0 3.235766 0.774343 3.938256 17 1 0 2.267631 0.609494 5.405251 18 7 0 2.394170 0.056929 1.445906 19 6 0 3.340759 -0.775971 1.623379 20 6 0 4.565920 -0.669777 0.831522 21 7 0 5.516749 -1.496296 1.016066 22 6 0 6.720594 -1.400702 0.290076 23 6 0 7.168379 -2.574703 -0.351312 24 6 0 8.368555 -2.544316 -1.049243 25 6 0 9.164501 -1.399115 -1.101906 26 6 0 8.723335 -0.270554 -0.420289 27 6 0 7.512138 -0.236574 0.273809 28 6 0 7.138797 1.019782 1.026704 29 1 0 6.640569 0.795805 1.971449 30 1 0 8.034390 1.602185 1.248032 31 1 0 6.468329 1.664945 0.452641 32 1 0 9.344354 0.619794 -0.416129 33 6 0 10.461285 -1.393752 -1.871023 34 1 0 11.055424 -2.285678 -1.657357 35 1 0 10.280178 -1.377330 -2.950316 36 1 0 11.065915 -0.519373 -1.625086 37 1 0 8.699660 -3.446277 -1.554857 38 6 0 6.341328 -3.832033 -0.296933 39 1 0 6.042715 -4.058108 0.729049 40 1 0 5.418389 -3.732297 -0.875607 41 1 0 6.899156 -4.679174 -0.698099 42 1 0 4.588815 0.130968 0.086071 43 1 0 3.298571 -1.606055 2.335144 44 1 0 0.655300 0.764676 -0.395496 45 1 0 0.356892 -0.962130 -0.400989 46 1 0 -1.012751 0.153435 -0.387781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505917 0.000000 3 C 2.529508 1.410132 0.000000 4 C 3.824329 2.444501 1.408422 0.000000 5 C 4.286468 2.780703 2.406900 1.395791 0.000000 6 C 3.812549 2.435190 2.812520 2.444184 1.390908 7 C 2.517014 1.389277 2.411854 2.794412 2.385669 8 H 2.700830 2.134262 3.391670 3.880013 3.372324 9 C 5.040635 3.815060 4.319953 3.824723 2.526491 10 H 5.902459 4.576051 4.832247 4.054144 2.666569 11 H 5.096698 4.082780 4.835018 4.554108 3.358442 12 H 5.417579 4.270100 4.809280 4.351765 3.109020 13 H 5.371395 3.865868 3.386235 2.136422 1.085613 14 C 5.091673 3.849260 2.564527 1.511538 2.503746 15 H 5.547970 4.370521 3.078843 2.176555 3.099042 16 H 5.162129 4.126496 2.767867 2.169611 3.344586 17 H 5.898201 4.555898 3.415662 2.145438 2.600336 18 N 2.803616 2.399774 1.409054 2.474075 3.721073 19 C 3.798256 3.434824 2.338939 3.030503 4.360348 20 C 4.693604 4.666971 3.686639 4.417992 5.779725 21 N 5.808833 5.739727 4.709656 5.259786 6.607285 22 C 6.874785 6.974657 5.998233 6.594923 7.962554 23 C 7.626715 7.841860 6.975231 7.621427 8.942241 24 C 8.811805 9.114464 8.264295 8.926812 10.268334 25 C 9.339890 9.633315 8.726653 9.358288 10.739458 26 C 8.743054 8.941072 7.962248 8.531912 9.927099 27 C 7.526407 7.619829 6.594112 7.136240 8.531326 28 C 7.291413 7.231720 6.127966 6.538753 7.916973 29 H 6.979837 6.708971 5.489864 5.718923 7.082132 30 H 8.295033 8.201449 7.072339 7.384985 8.738380 31 H 6.702838 6.766412 5.786509 6.343733 7.698678 32 H 9.380548 9.564034 8.567440 9.093755 10.486023 33 C 10.722313 11.083643 10.204543 10.849669 12.234337 34 H 11.413537 11.726617 10.819105 11.406953 12.777817 35 H 10.787219 11.291337 10.523943 11.285987 12.661843 36 H 11.201676 11.515340 10.585889 11.174249 12.568756 37 H 9.486963 9.846873 9.061025 9.746866 11.056654 38 C 7.414715 7.626313 6.874963 7.527944 8.744302 39 H 7.314540 7.321129 6.478871 6.965304 8.137474 40 H 6.636103 6.997520 6.414032 7.222716 8.393942 41 H 8.364248 8.623235 7.917051 8.561197 9.746908 42 H 4.597652 4.808765 3.991600 4.886796 6.228895 43 H 4.350420 3.763535 2.633223 2.953706 4.185567 44 H 1.092205 2.152821 2.776464 4.119005 4.780027 45 H 1.093914 2.162731 2.914854 4.235387 4.808505 46 H 1.090764 2.149777 3.428264 4.588550 4.778932 6 7 8 9 10 6 C 0.000000 7 C 1.395017 0.000000 8 H 2.146848 1.085641 0.000000 9 C 1.507706 2.526308 2.724582 0.000000 10 H 2.160105 3.406362 3.738201 1.091386 0.000000 11 H 2.160642 2.723192 2.544166 1.092240 1.767249 12 H 2.158661 2.999698 3.066421 1.094825 1.762380 13 H 2.140485 3.371131 4.271354 2.722608 2.429781 14 C 3.806336 4.303887 5.389216 5.025144 5.005415 15 H 4.369245 4.856810 5.927935 5.540372 5.549012 16 H 4.541539 4.822619 5.886836 5.843066 5.856038 17 H 3.976071 4.752125 5.812360 4.958352 4.702710 18 N 4.219165 3.673963 4.532566 5.726615 6.223609 19 C 5.041670 4.638193 5.522117 6.524289 6.972220 20 C 6.460036 5.962354 6.778685 7.954772 8.400853 21 N 7.379324 6.977789 7.812887 8.840637 9.248719 22 C 8.726821 8.264393 9.061142 10.203098 10.612054 23 C 9.634115 9.115168 9.847651 11.082120 11.552742 24 C 10.966771 10.417445 11.130466 12.427977 12.893178 25 C 11.495809 10.966663 11.709127 12.983770 13.393093 26 C 10.739325 10.267884 11.055979 12.233577 12.580575 27 C 9.357637 8.925908 9.745791 10.848347 11.186090 28 C 8.814939 8.484857 9.353120 10.286236 10.526230 29 H 8.075932 7.884428 8.817914 9.517961 9.693593 30 H 9.691321 9.423544 10.306849 11.139023 11.312234 31 H 8.482896 8.044855 8.851237 9.960475 10.246535 32 H 11.329295 10.884248 11.682050 12.820302 13.119260 33 C 12.985055 12.429930 13.149691 14.476923 14.887846 34 H 13.558834 13.048005 13.783155 15.032835 15.434021 35 H 13.317682 12.659136 13.309225 14.814588 15.288664 36 H 13.371661 12.860207 13.609924 14.867588 15.224469 37 H 11.709272 11.130425 11.801613 13.147359 13.649370 38 C 9.340436 8.812155 9.487454 10.719570 11.253336 39 H 8.810978 8.420929 9.156193 10.147263 10.624004 40 H 8.844550 8.190403 8.779520 10.215108 10.833431 41 H 10.320224 9.783861 10.423550 11.669396 12.217714 42 H 6.801612 6.167494 6.905663 8.308911 8.785892 43 H 4.969242 4.768131 5.691431 6.372552 6.774411 44 H 4.491018 3.296810 3.557778 5.780480 6.548007 45 H 4.418655 3.184803 3.362205 5.646114 6.542229 46 H 4.006172 2.615536 2.344729 4.987499 5.930449 11 12 13 14 15 11 H 0.000000 12 H 1.760642 0.000000 13 H 3.654503 3.258581 0.000000 14 C 5.832965 5.530793 2.665729 0.000000 15 H 6.442010 5.860371 3.184305 1.093274 0.000000 16 H 6.545219 6.433929 3.609578 1.091327 1.758327 17 H 5.787675 5.523239 2.333200 1.090971 1.757602 18 N 6.202015 6.197262 4.601965 2.993132 3.345498 19 C 7.130376 6.866442 5.104814 3.084831 3.031990 20 C 8.514655 8.315126 6.492750 4.243664 4.132504 21 N 9.486266 9.110678 7.218414 4.860672 4.488220 22 C 10.813325 10.496773 8.568202 6.128681 5.783103 23 C 11.705940 11.266770 9.565890 7.233487 6.764420 24 C 13.029260 12.636108 10.885347 8.485882 8.042094 25 C 13.554534 13.294650 11.329849 8.815423 8.479427 26 C 12.787533 12.636716 10.486386 7.917448 7.695088 27 C 11.417541 11.258209 9.093493 6.538596 6.339366 28 C 10.826960 10.817745 8.414526 5.833039 5.827314 29 H 10.122984 10.040041 7.500730 4.873420 4.830968 30 H 11.680028 11.709763 9.161644 6.560866 6.573338 31 H 10.404640 10.552413 8.280269 5.831353 6.002445 32 H 13.347144 13.291928 11.011736 8.414785 8.276617 33 C 15.030770 14.794419 12.820895 10.286442 9.955968 34 H 15.636426 15.292407 13.327128 10.796155 10.368409 35 H 15.310319 15.128189 13.317526 10.848170 10.564422 36 H 15.412844 15.249205 13.116112 10.527609 10.256557 37 H 13.754837 13.287680 11.683561 9.354546 8.849151 38 C 11.374042 10.762420 9.382838 7.293576 6.701917 39 H 10.875956 10.149466 8.694598 6.646696 5.944314 40 H 10.801731 10.241500 9.125549 7.208042 6.703479 41 H 12.331361 11.655517 10.370534 8.321466 7.678563 42 H 8.751969 8.757634 7.005010 4.832072 4.923876 43 H 7.107533 6.582361 4.808487 2.861613 2.452008 44 H 5.804611 6.285879 5.838473 5.201688 5.741953 45 H 5.805025 5.849422 5.880389 5.401815 5.657074 46 H 4.827792 5.335705 5.842387 5.958305 6.461039 16 17 18 19 20 16 H 0.000000 17 H 1.765371 0.000000 18 N 2.726678 3.999719 0.000000 19 C 2.788037 4.168173 1.273283 0.000000 20 C 3.675131 5.276141 2.371090 1.462647 0.000000 21 N 4.347169 5.852868 3.513939 2.371209 1.273290 22 C 5.494002 7.073526 4.709413 3.686634 2.338811 23 C 6.714309 8.203320 5.740083 4.667496 3.435206 24 C 7.888863 9.424875 6.977501 5.962272 4.638018 25 C 8.079421 9.692493 7.378943 6.459989 5.041530 26 C 7.085346 8.739995 6.606683 5.779632 4.360104 27 C 5.721668 7.385959 5.258665 4.417318 3.029672 28 C 4.875554 6.562642 4.859456 4.243330 3.084219 29 H 3.932108 5.563119 4.342124 3.671563 2.784157 30 H 5.563220 7.177982 5.851415 5.275101 4.167203 31 H 4.836542 6.579375 4.491220 4.136471 3.035397 32 H 7.503292 9.163437 7.217274 6.492373 5.104220 33 C 9.521370 11.139710 8.842220 7.955778 6.525582 34 H 10.090672 11.639921 9.493965 8.518128 7.135778 35 H 10.084932 11.745802 9.141826 8.332818 6.888808 36 H 9.692043 11.318559 9.217499 8.384296 6.950359 37 H 8.822814 10.308413 7.812569 6.778609 5.521917 38 C 6.985702 8.296811 5.808749 4.693669 3.798072 39 H 6.444421 7.609510 5.546107 4.344286 3.697596 40 H 6.946001 8.260000 5.375273 4.393329 3.608327 41 H 8.040961 9.309775 6.879122 5.769440 4.884567 42 H 4.133280 5.823277 2.582848 2.177958 1.094264 43 H 2.870576 3.923907 2.091459 1.094270 2.177997 44 H 5.043838 6.022654 2.629703 3.696098 4.342369 45 H 5.489290 6.311366 2.932576 3.610565 4.395505 46 H 6.095082 6.672939 3.870249 4.884834 5.769397 21 22 23 24 25 21 N 0.000000 22 C 1.409057 0.000000 23 C 2.400118 1.410733 0.000000 24 C 3.673778 2.411929 1.388687 0.000000 25 C 4.219164 2.812526 2.435138 1.395632 0.000000 26 C 3.721257 2.406829 2.780602 2.385675 1.390281 27 C 2.473747 1.407836 2.444544 2.794564 2.444258 28 C 2.993628 2.564422 3.849692 4.304027 3.805985 29 H 2.725703 2.767320 4.127242 4.823579 4.542402 30 H 3.999114 3.414832 4.555686 4.752116 3.975822 31 H 3.349089 3.080301 4.371616 4.856376 4.367428 32 H 4.602128 3.386038 3.865731 3.371144 2.139774 33 C 5.726625 4.320089 3.814105 2.525597 1.507720 34 H 6.200584 4.833884 4.110767 2.766941 2.161044 35 H 6.199725 4.813660 4.227506 2.937727 2.159127 36 H 6.222806 4.829742 4.586684 3.421658 2.159407 37 H 4.532438 3.391881 2.133771 1.085730 2.147583 38 C 2.803491 2.529781 1.505938 2.516711 3.812791 39 H 2.630950 2.777412 2.152856 3.295969 4.490900 40 H 2.930495 2.913912 2.162724 3.185110 4.419084 41 H 3.870416 3.428811 2.149777 2.615349 4.006698 42 H 2.091397 2.632890 3.763789 4.767862 4.968837 43 H 2.583085 3.991830 4.809443 6.167588 6.801858 44 H 5.544203 6.476624 7.319399 8.418498 8.808377 45 H 5.377499 6.416121 6.999944 8.192087 8.846255 46 H 6.879445 7.917035 8.624091 9.783878 10.319730 26 27 28 29 30 26 C 0.000000 27 C 1.396396 0.000000 28 C 2.503899 1.511511 0.000000 29 H 3.345959 2.169659 1.091302 0.000000 30 H 2.600978 2.145436 1.090993 1.765310 0.000000 31 H 3.097291 2.176532 1.093303 1.758365 1.757593 32 H 1.085542 2.136913 2.665752 3.611365 2.334637 33 C 2.527188 3.825811 5.026022 5.844366 4.959230 34 H 3.321100 4.525827 5.785345 6.492666 5.716941 35 H 3.170134 4.399812 5.606345 6.495616 5.616689 36 H 2.645965 4.039197 4.982293 5.852217 4.684652 37 H 3.372391 3.880260 5.389474 5.888119 5.812550 38 C 4.286410 3.824117 5.091962 5.162556 5.897805 39 H 4.780404 4.119535 5.203361 5.045934 6.022876 40 H 4.807665 4.233795 5.400078 5.486634 6.309517 41 H 4.779198 4.588795 5.959066 6.096617 6.673204 42 H 4.184718 2.952312 2.859579 2.864673 3.922578 43 H 6.229288 4.886587 4.832636 4.131604 5.822594 44 H 8.134217 6.961803 6.642550 6.436368 7.606154 45 H 8.394999 7.223526 7.208365 6.942866 8.260688 46 H 9.745367 8.559412 8.318597 8.034420 9.307283 31 32 33 34 35 31 H 0.000000 32 H 3.180978 0.000000 33 C 5.540644 2.723715 0.000000 34 H 6.411003 3.593074 1.092789 0.000000 35 H 5.946910 3.359520 1.094506 1.760070 0.000000 36 H 5.497818 2.392291 1.091147 1.766631 1.763436 37 H 5.927349 4.271448 2.723260 2.628140 2.953961 38 C 5.549302 5.371326 5.039546 5.144382 5.346078 39 H 5.745509 5.839094 5.777796 5.827837 6.219355 40 H 5.656574 5.879202 5.647162 5.871967 5.786819 41 H 6.462016 5.842736 4.985831 4.891172 5.235070 42 H 2.453574 4.806901 6.375021 7.120165 6.624667 43 H 4.928551 7.005383 8.309115 8.750470 8.759637 44 H 5.943157 8.690286 10.148563 10.911440 10.185949 45 H 6.706703 9.125633 10.219886 10.853056 10.253929 46 H 7.678380 10.367637 11.672501 12.377477 11.680755 36 37 38 39 40 36 H 0.000000 37 H 3.764420 0.000000 38 C 5.921101 2.700539 0.000000 39 H 6.580055 3.556672 1.092207 0.000000 40 H 6.540577 3.363023 1.093905 1.752386 0.000000 41 H 5.960296 2.344330 1.090758 1.776503 1.766566 42 H 6.730812 5.691078 4.350100 4.480581 4.066673 43 H 8.786122 6.905815 4.597954 4.015275 4.395846 44 H 10.561325 9.153577 7.312343 7.317656 6.568127 45 H 10.787847 8.780898 6.637819 6.571959 5.789459 46 H 12.160500 10.423574 8.365087 8.292406 7.529704 41 42 43 44 45 41 H 0.000000 42 H 5.393520 0.000000 43 H 5.622173 3.120947 0.000000 44 H 8.289319 4.013232 4.479246 0.000000 45 H 7.530332 4.397871 4.068727 1.752409 0.000000 46 H 9.276242 5.621617 5.394221 1.776533 1.766516 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.234016 -2.031372 1.814458 2 6 0 3.815865 -0.984518 0.901587 3 6 0 2.982625 -0.009823 0.314940 4 6 0 3.532648 0.994699 -0.504854 5 6 0 4.907469 0.972495 -0.744867 6 6 0 5.743822 -0.007070 -0.219898 7 6 0 5.173494 -0.975173 0.606887 8 1 0 5.807344 -1.737791 1.048773 9 6 0 7.218231 -0.027120 -0.534373 10 1 0 7.571936 0.956110 -0.849453 11 1 0 7.806537 -0.336894 0.332186 12 1 0 7.438833 -0.730181 -1.344114 13 1 0 5.335830 1.758898 -1.358571 14 6 0 2.710693 2.126907 -1.076906 15 1 0 2.221416 1.852822 -2.015379 16 1 0 1.928776 2.451124 -0.388077 17 1 0 3.351710 2.984423 -1.286626 18 7 0 1.621243 -0.039978 0.677103 19 6 0 0.702326 -0.045911 -0.204264 20 6 0 -0.702172 -0.045690 0.204051 21 7 0 -1.621241 -0.041200 -0.677175 22 6 0 -2.982485 -0.010209 -0.314551 23 6 0 -3.816267 -0.986096 -0.899892 24 6 0 -5.173230 -0.976506 -0.604918 25 6 0 -5.743524 -0.006867 0.221129 26 6 0 -4.907109 0.972046 0.745554 27 6 0 -3.531822 0.994312 0.504697 28 6 0 -2.710109 2.126539 1.076987 29 1 0 -1.925568 2.448350 0.390056 30 1 0 -3.350593 2.985397 1.282919 31 1 0 -2.224265 1.853718 2.017644 32 1 0 -5.335049 1.757993 1.360010 33 6 0 -7.219696 -0.023480 0.527496 34 1 0 -7.813009 -0.179306 -0.376874 35 1 0 -7.469921 -0.832262 1.221183 36 1 0 -7.541640 0.913713 0.984249 37 1 0 -5.807026 -1.740259 -1.045137 38 6 0 -3.234057 -2.034546 -1.810734 39 1 0 -2.599978 -1.578870 -2.574422 40 1 0 -2.603249 -2.739688 -1.261659 41 1 0 -4.025342 -2.603285 -2.300794 42 1 0 -0.889633 -0.069155 1.281883 43 1 0 0.889845 -0.071105 -1.282052 44 1 0 2.598194 -1.574580 2.576024 45 1 0 2.605064 -2.739010 1.266446 46 1 0 4.025484 -2.597615 2.307117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166539 0.0927777 0.0902190 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7388565485 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.45D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000006 0.000004 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -886.338479193 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000438 0.000000882 0.000006240 2 6 0.000002583 -0.000002742 -0.000000684 3 6 -0.000006949 -0.000000744 -0.000006319 4 6 0.000004090 0.000002326 0.000001751 5 6 -0.000000848 -0.000000209 0.000002662 6 6 -0.000004164 0.000000908 0.000004498 7 6 -0.000002545 -0.000000049 -0.000000447 8 1 0.000000343 0.000001341 -0.000000994 9 6 0.000001151 0.000004289 -0.000001053 10 1 -0.000000883 -0.000000718 -0.000004213 11 1 0.000001420 0.000000311 -0.000003594 12 1 0.000002392 0.000001401 -0.000002227 13 1 -0.000001005 0.000002839 -0.000002856 14 6 -0.000004115 0.000001978 -0.000008933 15 1 0.000000037 -0.000000250 0.000000884 16 1 -0.000000633 0.000000293 0.000000750 17 1 0.000000402 0.000001408 0.000001567 18 7 0.000006818 0.000002916 0.000005582 19 6 -0.000004207 -0.000002592 -0.000008921 20 6 -0.000001007 0.000003195 0.000004135 21 7 0.000004598 -0.000003235 -0.000007781 22 6 -0.000007047 0.000008629 0.000009802 23 6 0.000002701 -0.000008552 -0.000000544 24 6 -0.000000148 -0.000001133 0.000003095 25 6 0.000000016 -0.000003317 -0.000000666 26 6 0.000001260 0.000002342 0.000002058 27 6 -0.000000122 -0.000007782 -0.000006950 28 6 -0.000002611 0.000007532 0.000004794 29 1 0.000000213 -0.000000646 -0.000000541 30 1 0.000000365 -0.000001423 -0.000000699 31 1 0.000001741 -0.000001740 0.000000480 32 1 -0.000000344 -0.000002122 0.000000646 33 6 0.000001807 0.000000056 0.000002716 34 1 -0.000000146 -0.000001575 0.000001187 35 1 -0.000000059 -0.000001422 0.000000613 36 1 0.000000056 -0.000002905 0.000000861 37 1 0.000000759 -0.000001001 0.000000645 38 6 0.000005736 0.000005035 0.000000944 39 1 -0.000000975 -0.000001196 0.000000906 40 1 -0.000001189 -0.000001190 0.000001341 41 1 -0.000000395 -0.000001781 0.000000903 42 1 -0.000000431 -0.000000363 0.000001209 43 1 -0.000000606 0.000001484 0.000003633 44 1 0.000001591 -0.000000005 -0.000002442 45 1 0.000000167 -0.000000820 -0.000002018 46 1 0.000000623 0.000000344 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009802 RMS 0.000003192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008199 RMS 0.000001771 Search for a local minimum. Step number 15 out of a maximum of 100 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.54D-08 DEPred=-2.29D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.57D-03 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00140 0.00581 0.00662 0.00698 Eigenvalues --- 0.00728 0.01245 0.01375 0.01459 0.01511 Eigenvalues --- 0.01522 0.01552 0.01577 0.01653 0.01740 Eigenvalues --- 0.01917 0.02003 0.02086 0.02126 0.02134 Eigenvalues --- 0.02170 0.02178 0.02190 0.02192 0.02196 Eigenvalues --- 0.02213 0.02262 0.02763 0.03092 0.03756 Eigenvalues --- 0.05137 0.06934 0.06972 0.07026 0.07083 Eigenvalues --- 0.07119 0.07151 0.07157 0.07174 0.07184 Eigenvalues --- 0.07194 0.07220 0.07230 0.15027 0.15744 Eigenvalues --- 0.15839 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16024 0.16034 0.16037 Eigenvalues --- 0.16105 0.16656 0.21400 0.22006 0.22017 Eigenvalues --- 0.23390 0.23482 0.23559 0.23619 0.24547 Eigenvalues --- 0.24819 0.24944 0.24969 0.24976 0.24999 Eigenvalues --- 0.25008 0.25092 0.25603 0.29953 0.30911 Eigenvalues --- 0.31020 0.31133 0.31168 0.31542 0.31589 Eigenvalues --- 0.31698 0.32074 0.32549 0.33863 0.34201 Eigenvalues --- 0.34303 0.34322 0.34348 0.34350 0.34372 Eigenvalues --- 0.34399 0.34455 0.34492 0.34520 0.34525 Eigenvalues --- 0.34561 0.34617 0.34641 0.34750 0.34819 Eigenvalues --- 0.34907 0.35092 0.35231 0.35318 0.35815 Eigenvalues --- 0.36547 0.37183 0.41255 0.41948 0.42653 Eigenvalues --- 0.43062 0.44319 0.45072 0.45615 0.46173 Eigenvalues --- 0.46753 0.46895 0.46935 0.48337 0.50469 Eigenvalues --- 0.75297 0.75888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.51550704D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.46708 -0.44693 -0.08654 0.05377 0.01264 Iteration 1 RMS(Cart)= 0.00103353 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84577 0.00000 -0.00002 0.00000 -0.00003 2.84574 R2 2.06397 0.00000 0.00000 0.00001 0.00000 2.06397 R3 2.06720 0.00000 0.00000 0.00000 0.00001 2.06721 R4 2.06125 0.00000 0.00001 0.00000 0.00001 2.06125 R5 2.66476 -0.00001 0.00000 -0.00005 -0.00005 2.66472 R6 2.62535 0.00000 0.00000 0.00003 0.00003 2.62538 R7 2.66153 0.00000 0.00000 0.00002 0.00002 2.66155 R8 2.66273 0.00000 0.00001 0.00002 0.00003 2.66275 R9 2.63766 0.00000 0.00000 -0.00002 -0.00002 2.63764 R10 2.85639 0.00000 -0.00002 -0.00001 -0.00003 2.85636 R11 2.62844 0.00000 -0.00002 0.00003 0.00002 2.62845 R12 2.05151 0.00000 0.00001 -0.00001 0.00000 2.05152 R13 2.63620 0.00000 0.00001 -0.00003 -0.00002 2.63618 R14 2.84915 -0.00001 0.00000 -0.00002 -0.00002 2.84914 R15 2.05156 0.00000 0.00000 0.00000 -0.00001 2.05156 R16 2.06242 0.00000 0.00001 0.00000 0.00001 2.06243 R17 2.06403 0.00000 -0.00003 -0.00001 -0.00003 2.06400 R18 2.06892 0.00000 0.00001 0.00000 0.00001 2.06893 R19 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R20 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R21 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R22 2.40616 0.00000 0.00000 -0.00001 -0.00001 2.40615 R23 2.76400 0.00000 0.00000 0.00000 0.00000 2.76400 R24 2.06787 0.00000 0.00000 0.00001 0.00001 2.06788 R25 2.40617 0.00000 0.00000 0.00000 0.00000 2.40617 R26 2.06786 0.00000 0.00000 0.00000 -0.00001 2.06785 R27 2.66273 0.00000 -0.00003 0.00000 -0.00003 2.66270 R28 2.66590 0.00001 -0.00001 0.00002 0.00001 2.66591 R29 2.66042 0.00000 0.00003 -0.00001 0.00002 2.66044 R30 2.62424 0.00000 0.00003 -0.00001 0.00002 2.62426 R31 2.84581 0.00000 -0.00002 -0.00001 -0.00003 2.84579 R32 2.63736 0.00000 -0.00003 0.00001 -0.00003 2.63734 R33 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 R34 2.62725 0.00000 0.00003 -0.00001 0.00002 2.62727 R35 2.84918 0.00000 0.00000 0.00000 0.00000 2.84918 R36 2.63881 0.00000 -0.00004 0.00001 -0.00002 2.63878 R37 2.05138 0.00000 0.00000 0.00000 0.00000 2.05137 R38 2.85634 0.00001 0.00002 0.00001 0.00003 2.85638 R39 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R40 2.06168 0.00000 0.00000 0.00000 0.00000 2.06167 R41 2.06604 0.00000 -0.00001 0.00000 -0.00001 2.06603 R42 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R43 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R44 2.06197 0.00000 0.00001 -0.00001 0.00000 2.06197 R45 2.06397 0.00000 0.00000 0.00000 0.00000 2.06398 R46 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R47 2.06123 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.93571 0.00000 0.00002 0.00000 0.00002 1.93573 A2 1.94782 0.00000 0.00001 0.00001 0.00002 1.94784 A3 1.93297 0.00000 0.00001 0.00001 0.00002 1.93299 A4 1.85996 0.00000 0.00001 -0.00001 0.00000 1.85996 A5 1.90137 0.00000 -0.00002 0.00000 -0.00002 1.90135 A6 1.88351 0.00000 -0.00004 0.00000 -0.00003 1.88348 A7 2.09946 0.00000 0.00000 0.00001 0.00000 2.09947 A8 2.10695 0.00000 0.00002 0.00000 0.00002 2.10697 A9 2.07663 0.00000 -0.00002 0.00000 -0.00002 2.07661 A10 2.09946 0.00000 0.00002 0.00001 0.00002 2.09948 A11 2.03665 0.00000 0.00001 0.00005 0.00005 2.03670 A12 2.14383 0.00000 -0.00003 -0.00005 -0.00008 2.14375 A13 2.06394 0.00000 -0.00001 0.00001 0.00000 2.06394 A14 2.14380 0.00000 -0.00002 -0.00004 -0.00006 2.14374 A15 2.07425 0.00000 0.00003 0.00004 0.00007 2.07432 A16 2.13953 0.00000 0.00000 -0.00002 -0.00001 2.13952 A17 2.06501 0.00000 -0.00002 0.00002 0.00000 2.06500 A18 2.07860 0.00000 0.00002 0.00000 0.00001 2.07862 A19 2.05624 0.00000 0.00000 0.00000 0.00000 2.05624 A20 2.11608 0.00001 0.00002 -0.00002 0.00000 2.11608 A21 2.11086 -0.00001 -0.00002 0.00002 0.00000 2.11086 A22 2.12929 0.00000 0.00001 0.00000 0.00001 2.12930 A23 2.07086 0.00000 0.00001 -0.00001 0.00000 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0.00000 0.00000 -0.00001 -0.00001 1.88360 D1 -0.86536 0.00000 0.00015 0.00006 0.00021 -0.86515 D2 2.29435 0.00000 0.00014 0.00005 0.00019 2.29454 D3 1.20561 0.00000 0.00018 0.00005 0.00023 1.20584 D4 -1.91786 0.00000 0.00017 0.00004 0.00021 -1.91765 D5 -2.97871 0.00000 0.00015 0.00006 0.00021 -2.97849 D6 0.18101 0.00000 0.00014 0.00005 0.00019 0.18120 D7 3.10636 0.00000 -0.00003 -0.00001 -0.00003 3.10632 D8 0.04890 0.00000 0.00002 -0.00004 -0.00002 0.04888 D9 -0.05304 0.00000 -0.00002 0.00001 -0.00001 -0.05305 D10 -3.11051 0.00000 0.00003 -0.00002 0.00001 -3.11050 D11 -3.12546 0.00000 0.00001 0.00000 0.00001 -3.12545 D12 -0.00081 0.00000 -0.00001 0.00001 0.00000 -0.00081 D13 0.03402 0.00000 0.00000 -0.00002 -0.00002 0.03400 D14 -3.12451 0.00000 -0.00002 -0.00001 -0.00003 -3.12454 D15 0.03014 0.00000 0.00002 0.00000 0.00002 0.03015 D16 -3.05848 0.00000 0.00003 -0.00003 0.00000 -3.05847 D17 3.08226 0.00000 -0.00003 0.00004 0.00000 3.08227 D18 -0.00635 0.00000 -0.00002 0.00001 -0.00001 -0.00636 D19 -2.24712 0.00000 0.00025 0.00040 0.00065 -2.24647 D20 0.98093 0.00000 0.00030 0.00037 0.00066 0.98160 D21 0.01303 0.00000 0.00001 0.00000 0.00001 0.01304 D22 -3.11830 0.00000 0.00001 0.00001 0.00002 -3.11827 D23 3.10380 0.00000 -0.00001 0.00003 0.00002 3.10382 D24 -0.02753 0.00000 0.00000 0.00004 0.00003 -0.02749 D25 -1.49326 0.00000 0.00012 0.00035 0.00047 -1.49279 D26 0.61285 0.00000 0.00010 0.00034 0.00045 0.61329 D27 2.70799 0.00000 0.00012 0.00034 0.00046 2.70845 D28 1.70161 0.00000 0.00014 0.00031 0.00046 1.70207 D29 -2.47547 0.00000 0.00012 0.00031 0.00044 -2.47503 D30 -0.38032 0.00000 0.00014 0.00031 0.00045 -0.37988 D31 -0.03187 0.00000 -0.00003 0.00000 -0.00003 -0.03190 D32 3.10728 0.00000 -0.00013 -0.00003 -0.00016 3.10712 D33 3.09938 0.00000 -0.00003 -0.00002 -0.00005 3.09933 D34 -0.04465 0.00000 -0.00014 -0.00004 -0.00018 -0.04483 D35 0.00769 0.00000 0.00002 0.00002 0.00004 0.00773 D36 -3.11684 0.00000 0.00004 0.00001 0.00005 -3.11679 D37 -3.13146 0.00000 0.00013 0.00004 0.00017 -3.13130 D38 0.02719 0.00000 0.00015 0.00003 0.00018 0.02736 D39 0.38405 0.00000 0.00266 0.00138 0.00404 0.38809 D40 2.49173 0.00000 0.00271 0.00140 0.00411 2.49583 D41 -1.70613 0.00000 0.00271 0.00140 0.00411 -1.70201 D42 -2.76006 0.00000 0.00256 0.00135 0.00391 -2.75615 D43 -0.65238 0.00000 0.00260 0.00137 0.00397 -0.64841 D44 1.43295 0.00000 0.00261 0.00138 0.00398 1.43693 D45 -3.11652 0.00000 -0.00004 0.00003 -0.00001 -3.11653 D46 0.04683 0.00000 -0.00002 -0.00007 -0.00010 0.04674 D47 3.13214 0.00000 0.00008 -0.00003 0.00005 3.13219 D48 -0.02942 0.00000 0.00002 0.00001 0.00004 -0.02938 D49 -0.02955 0.00000 0.00007 0.00006 0.00013 -0.02942 D50 3.09208 0.00000 0.00001 0.00010 0.00011 3.09219 D51 -3.11614 0.00000 -0.00004 0.00001 -0.00002 -3.11616 D52 0.04707 0.00000 0.00003 -0.00003 -0.00001 0.04706 D53 -2.24747 0.00000 -0.00021 -0.00011 -0.00032 -2.24779 D54 0.97947 0.00000 -0.00026 -0.00004 -0.00030 0.97917 D55 -3.11069 0.00000 -0.00005 0.00004 -0.00001 -3.11071 D56 0.04952 0.00000 -0.00005 0.00005 0.00000 0.04952 D57 -0.05213 0.00000 -0.00001 -0.00002 -0.00003 -0.05216 D58 3.10808 0.00000 0.00000 -0.00002 -0.00002 3.10806 D59 3.08282 0.00000 0.00006 -0.00007 -0.00001 3.08281 D60 -0.00669 0.00000 0.00006 0.00000 0.00006 -0.00663 D61 0.02956 0.00000 0.00001 0.00001 0.00001 0.02957 D62 -3.05996 0.00000 0.00001 0.00007 0.00008 -3.05987 D63 0.03408 0.00000 0.00000 0.00002 0.00002 0.03410 D64 -3.12376 0.00000 0.00000 0.00002 0.00002 -3.12374 D65 -3.12622 0.00000 0.00000 0.00001 0.00001 -3.12621 D66 -0.00088 0.00000 0.00000 0.00001 0.00001 -0.00087 D67 -0.86794 0.00000 -0.00006 0.00000 -0.00005 -0.86800 D68 1.20299 0.00000 -0.00006 0.00000 -0.00006 1.20293 D69 -2.98123 0.00000 -0.00005 0.00000 -0.00006 -2.98129 D70 2.29260 0.00000 -0.00005 0.00001 -0.00004 2.29256 D71 -1.91965 0.00000 -0.00006 0.00001 -0.00005 -1.91970 D72 0.17931 0.00000 -0.00005 0.00000 -0.00004 0.17926 D73 0.00636 0.00000 0.00000 0.00001 0.00001 0.00637 D74 -3.13843 0.00000 0.00001 -0.00001 0.00000 -3.13842 D75 -3.11887 0.00000 0.00000 0.00001 0.00001 -3.11886 D76 0.01953 0.00000 0.00001 -0.00001 0.00000 0.01953 D77 -0.03017 0.00000 0.00000 -0.00003 -0.00003 -0.03021 D78 3.10156 0.00000 0.00000 -0.00003 -0.00003 3.10153 D79 3.11463 0.00000 -0.00001 -0.00001 -0.00002 3.11460 D80 -0.03682 0.00000 -0.00001 -0.00001 -0.00002 -0.03684 D81 -0.80478 0.00000 0.00003 0.00010 0.00013 -0.80464 D82 1.27971 0.00000 0.00006 0.00009 0.00015 1.27986 D83 -2.91019 0.00000 0.00004 0.00009 0.00013 -2.91005 D84 2.33351 0.00000 0.00004 0.00009 0.00012 2.33364 D85 -1.86518 0.00000 0.00007 0.00007 0.00014 -1.86505 D86 0.22810 0.00000 0.00005 0.00008 0.00013 0.22823 D87 0.01227 0.00000 0.00000 0.00002 0.00002 0.01229 D88 3.10393 0.00000 -0.00001 -0.00004 -0.00005 3.10389 D89 -3.11954 0.00000 0.00000 0.00002 0.00002 -3.11952 D90 -0.02787 0.00000 0.00000 -0.00005 -0.00005 -0.02792 D91 0.60918 0.00000 0.00000 0.00006 0.00005 0.60923 D92 2.70430 0.00000 -0.00003 0.00006 0.00003 2.70433 D93 -1.49707 0.00000 -0.00001 0.00006 0.00004 -1.49702 D94 -2.48005 0.00000 0.00000 0.00012 0.00012 -2.47993 D95 -0.38493 0.00000 -0.00003 0.00013 0.00010 -0.38483 D96 1.69689 0.00000 -0.00001 0.00012 0.00011 1.69700 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007732 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-9.455686D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005711 -0.010540 -0.001700 2 6 0 -0.004051 -0.004236 1.504189 3 6 0 1.214330 -0.001096 2.214078 4 6 0 1.216282 0.047680 3.621663 5 6 0 -0.012175 0.055215 4.284262 6 6 0 -1.227422 0.001319 3.609784 7 6 0 -1.197400 -0.023040 2.215315 8 1 0 -2.132056 -0.041611 1.663334 9 6 0 -2.536048 -0.033194 4.357756 10 1 0 -2.429790 0.371427 5.365786 11 1 0 -3.306061 0.543647 3.840760 12 1 0 -2.908254 -1.058368 4.453308 13 1 0 -0.012227 0.115055 5.368227 14 6 0 2.484839 0.159086 4.435944 15 1 0 2.942438 -0.814979 4.628441 16 1 0 3.235468 0.775492 3.938352 17 1 0 2.267564 0.609805 5.405410 18 7 0 2.394258 0.057363 1.446078 19 6 0 3.340666 -0.775800 1.623244 20 6 0 4.565909 -0.669498 0.831528 21 7 0 5.516535 -1.496328 1.015738 22 6 0 6.720456 -1.400730 0.289906 23 6 0 7.168159 -2.574689 -0.351628 24 6 0 8.368411 -2.544341 -1.049448 25 6 0 9.164511 -1.399251 -1.101844 26 6 0 8.723438 -0.270741 -0.420055 27 6 0 7.512184 -0.236710 0.273914 28 6 0 7.138993 1.019561 1.027062 29 1 0 6.640738 0.795441 1.971760 30 1 0 8.034673 1.601780 1.248512 31 1 0 6.468616 1.664920 0.453126 32 1 0 9.344602 0.619503 -0.415674 33 6 0 10.461363 -1.393929 -1.870845 34 1 0 11.055301 -2.286035 -1.657383 35 1 0 10.280349 -1.377146 -2.950147 36 1 0 11.066153 -0.519745 -1.624605 37 1 0 8.699426 -3.446269 -1.555181 38 6 0 6.340965 -3.831922 -0.297548 39 1 0 6.042256 -4.058176 0.728368 40 1 0 5.418065 -3.731975 -0.876249 41 1 0 6.898711 -4.679055 -0.698848 42 1 0 4.589026 0.131597 0.086465 43 1 0 3.298273 -1.606149 2.334694 44 1 0 0.655431 0.764542 -0.395469 45 1 0 0.356981 -0.962262 -0.400873 46 1 0 -1.012622 0.153329 -0.387773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505903 0.000000 3 C 2.529479 1.410108 0.000000 4 C 3.824319 2.444505 1.408432 0.000000 5 C 4.286471 2.780720 2.406896 1.395779 0.000000 6 C 3.812550 2.435200 2.812500 2.444173 1.390918 7 C 2.517029 1.389293 2.411831 2.794401 2.385671 8 H 2.700860 2.134275 3.391646 3.879999 3.372319 9 C 5.040633 3.815061 4.319922 3.824703 2.526490 10 H 5.901861 4.575725 4.832354 4.054703 2.667311 11 H 5.095482 4.082036 4.834954 4.554731 3.359308 12 H 5.419391 4.271170 4.809124 4.350491 3.107397 13 H 5.371399 3.865887 3.386235 2.136412 1.085615 14 C 5.091590 3.849212 2.564476 1.511523 2.503772 15 H 5.547694 4.370360 3.078621 2.176556 3.099263 16 H 5.162082 4.126452 2.767888 2.169588 3.344493 17 H 5.898258 4.555963 3.415714 2.145444 2.600337 18 N 2.803662 2.399803 1.409067 2.474044 3.721050 19 C 3.797934 3.434620 2.338921 3.030644 4.360406 20 C 4.693421 4.666860 3.686636 4.418054 5.779743 21 N 5.808437 5.739494 4.709640 5.259942 6.607357 22 C 6.874517 6.974502 5.998236 6.595031 7.962599 23 C 7.626383 7.841676 6.975264 7.621595 8.942319 24 C 8.811573 9.114346 8.264355 8.926970 10.268416 25 C 9.339796 9.633275 8.726714 9.358390 10.739514 26 C 8.743041 8.941074 7.962290 8.531956 9.927123 27 C 7.526344 7.619803 6.594142 7.136293 8.531359 28 C 7.291519 7.231797 6.127999 6.538732 7.916976 29 H 6.979930 6.709047 5.489907 5.718920 7.082150 30 H 8.295201 8.201569 7.072383 7.384953 8.738386 31 H 6.703055 6.766553 5.786543 6.343667 7.698663 32 H 9.380654 9.564112 8.567500 9.093771 10.486043 33 C 10.722271 11.083636 10.204616 10.849765 12.234392 34 H 11.413376 11.726526 10.819143 11.407053 12.777856 35 H 10.787213 11.291362 10.524040 11.286103 12.661926 36 H 11.201753 11.515403 10.585976 11.174312 12.568796 37 H 9.486671 9.846717 9.061081 9.747042 11.056738 38 C 7.414228 7.626051 6.875018 7.528207 8.744438 39 H 7.313977 7.320803 6.478897 6.965575 8.137598 40 H 6.635605 6.997275 6.414122 7.223018 8.394116 41 H 8.363736 8.622959 7.917109 8.561474 9.747052 42 H 4.597780 4.808820 3.991605 4.886724 6.228835 43 H 4.349829 3.763138 2.633166 2.954002 4.185691 44 H 1.092206 2.152821 2.776383 4.118956 4.780034 45 H 1.093919 2.162734 2.914937 4.235467 4.808536 46 H 1.090768 2.149782 3.428234 4.588546 4.778957 6 7 8 9 10 6 C 0.000000 7 C 1.395005 0.000000 8 H 2.146829 1.085638 0.000000 9 C 1.507698 2.526289 2.724554 0.000000 10 H 2.160141 3.405856 3.737298 1.091390 0.000000 11 H 2.160604 2.722069 2.542047 1.092223 1.767262 12 H 2.158625 3.001256 3.069240 1.094828 1.762344 13 H 2.140504 3.371136 4.271353 2.722628 2.431120 14 C 3.806352 4.303864 5.389189 5.025175 5.006323 15 H 4.369409 4.856810 5.927938 5.540601 5.550862 16 H 4.541441 4.822533 5.886737 5.842967 5.856277 17 H 3.976111 4.752176 5.812412 4.958398 4.703565 18 N 4.219163 3.673989 4.532605 5.726603 6.223679 19 C 5.041595 4.638021 5.521895 6.524169 6.972869 20 C 6.459984 5.962257 6.778560 7.954682 8.401358 21 N 7.379227 6.977571 7.812588 8.840472 9.249622 22 C 8.726747 8.264241 9.060932 10.202962 10.612827 23 C 9.634023 9.114971 9.847363 11.081928 11.553746 24 C 10.966715 10.417311 11.130258 12.427829 12.894109 25 C 11.495795 10.966617 11.709048 12.983698 13.393780 26 C 10.739332 10.267890 11.055983 12.233557 12.581050 27 C 9.357639 8.925892 9.745764 10.848324 11.186591 28 C 8.814997 8.484952 9.353249 10.286313 10.526452 29 H 8.075995 7.884518 8.818032 9.518036 9.694002 30 H 9.691413 9.423689 10.307045 11.139150 11.312413 31 H 8.482987 8.045019 8.851464 9.960608 10.246413 32 H 11.329350 10.884336 11.682167 12.820354 13.119570 33 C 12.985057 12.429915 13.149653 14.476869 14.888489 34 H 13.558773 13.047897 13.782996 15.032696 15.434853 35 H 13.317720 12.659160 13.309232 14.814577 15.289208 36 H 13.371699 12.860266 13.609992 14.867590 15.224987 37 H 11.709186 11.130243 11.801336 13.147158 13.650422 38 C 9.340314 8.811868 9.487023 10.719307 11.254672 39 H 8.810805 8.420568 9.155673 10.146932 10.625563 40 H 8.844460 8.190137 8.779100 10.214876 10.834654 41 H 10.320089 9.783549 10.423077 11.669102 12.219168 42 H 6.801604 6.167547 6.905755 8.308896 8.785927 43 H 4.969077 4.767763 5.690956 6.372305 6.775620 44 H 4.491068 3.296886 3.557897 5.780577 6.547150 45 H 4.418618 3.184757 3.362120 5.646001 6.542107 46 H 4.006208 2.615591 2.344818 4.987551 5.929533 11 12 13 14 15 11 H 0.000000 12 H 1.760658 0.000000 13 H 3.655980 3.255913 0.000000 14 C 5.834094 5.528828 2.665788 0.000000 15 H 6.442829 5.858370 3.184696 1.093276 0.000000 16 H 6.546363 6.432226 3.609465 1.091329 1.758319 17 H 5.789456 5.520723 2.333153 1.090972 1.757596 18 N 6.201985 6.197170 4.601929 2.992967 3.344983 19 C 7.130028 6.865719 5.104939 3.085082 3.031720 20 C 8.514407 8.314543 6.492803 4.243728 4.131994 21 N 9.485803 9.109653 7.218582 4.861007 4.487966 22 C 10.812966 10.495865 8.568312 6.128876 5.782682 23 C 11.705103 11.265911 9.566055 7.233800 6.764199 24 C 13.028549 12.635332 10.885496 8.486133 8.041784 25 C 13.554311 13.293892 11.329936 8.815528 8.478899 26 C 12.787753 12.635912 10.486414 7.917424 7.694379 27 C 11.417783 11.257352 9.093542 6.538604 6.338681 28 C 10.827860 10.816844 8.414498 5.832842 5.826366 29 H 10.123999 10.038821 7.500723 4.873258 4.829992 30 H 11.681252 11.708747 9.161604 6.560621 6.572328 31 H 10.405654 10.551941 8.280195 5.831026 6.001424 32 H 13.347744 13.291152 11.011731 8.414662 8.275780 33 C 15.030589 14.793720 12.820970 10.286514 9.955407 34 H 15.636029 15.291455 13.327213 10.796299 10.367938 35 H 15.310010 15.127855 13.317624 10.848241 10.563899 36 H 15.413032 15.248449 13.116141 10.527584 10.255851 37 H 13.753811 13.286920 11.683728 9.354852 8.848942 38 C 11.372613 10.761565 9.383106 7.294093 6.702037 39 H 10.874503 10.148185 8.694878 6.647303 5.944558 40 H 10.800069 10.241091 9.125852 7.208576 6.703671 41 H 12.329722 11.654640 10.370822 8.322017 7.678749 42 H 8.751967 8.757542 7.004913 4.831804 4.923089 43 H 7.106834 6.581001 4.808771 2.862339 2.452314 44 H 5.804123 6.287566 5.838475 5.201525 5.741512 45 H 5.803196 5.850989 5.880428 5.401851 5.656879 46 H 4.826252 5.338323 5.842413 5.958230 6.460845 16 17 18 19 20 16 H 0.000000 17 H 1.765375 0.000000 18 N 2.726678 3.999694 0.000000 19 C 2.788781 4.168480 1.273277 0.000000 20 C 3.675654 5.276306 2.371090 1.462647 0.000000 21 N 4.348116 5.853276 3.513938 2.371209 1.273291 22 C 5.494748 7.073817 4.709433 3.686640 2.338830 23 C 6.715185 8.203678 5.740172 4.667529 3.435304 24 C 7.889648 9.425188 6.977608 5.962318 4.638116 25 C 8.080015 9.692705 7.379021 6.460028 5.041587 26 C 7.085770 8.740121 6.606711 5.779653 4.360105 27 C 5.722146 7.386127 5.258670 4.417338 3.029649 28 C 4.875724 6.562671 4.859415 4.243353 3.084139 29 H 3.932397 5.563188 4.342084 3.671612 2.784078 30 H 5.563305 7.177978 5.851370 5.275131 4.167121 31 H 4.836438 6.579303 4.491168 4.136468 3.035291 32 H 7.503559 9.163492 7.217299 6.492404 5.104208 33 C 9.521907 11.139891 8.842308 7.955820 6.525641 34 H 10.091333 11.640157 9.494033 8.518153 7.135830 35 H 10.085417 11.745980 9.141939 8.332870 6.888879 36 H 9.692459 11.318664 9.217587 8.384345 6.950409 37 H 8.823662 10.308754 7.812690 6.778650 5.522028 38 C 6.986790 8.297305 5.808895 4.693732 3.798231 39 H 6.445651 7.610064 5.546229 4.344351 3.697753 40 H 6.947041 8.260506 5.375471 4.393407 3.608523 41 H 8.042081 9.310291 6.879277 5.769506 4.884727 42 H 4.133250 5.823147 2.582841 2.177949 1.094261 43 H 2.871912 3.924552 2.091448 1.094275 2.178009 44 H 5.043681 6.022716 2.629623 3.695720 4.342100 45 H 5.489476 6.311469 2.932807 3.610290 4.395407 46 H 6.094974 6.673002 3.870277 4.884524 5.769206 21 22 23 24 25 21 N 0.000000 22 C 1.409041 0.000000 23 C 2.400086 1.410738 0.000000 24 C 3.673760 2.411943 1.388696 0.000000 25 C 4.219159 2.812538 2.435138 1.395618 0.000000 26 C 3.721262 2.406835 2.780603 2.385673 1.390294 27 C 2.473773 1.407846 2.444545 2.794561 2.444258 28 C 2.993693 2.564446 3.849711 4.304040 3.805997 29 H 2.725805 2.767337 4.127236 4.823556 4.542372 30 H 3.999184 3.414844 4.555676 4.752085 3.975788 31 H 3.349101 3.080304 4.371644 4.856420 4.367484 32 H 4.602149 3.386049 3.865730 3.371131 2.139773 33 C 5.726619 4.320101 3.814106 2.525587 1.507719 34 H 6.200576 4.833899 4.110741 2.766891 2.161041 35 H 6.199707 4.813661 4.227545 2.937772 2.159122 36 H 6.222811 4.829758 4.586678 3.421638 2.159410 37 H 4.532404 3.391886 2.133769 1.085731 2.147580 38 C 2.803462 2.529784 1.505925 2.516695 3.812766 39 H 2.630975 2.777449 2.152854 3.295955 4.490883 40 H 2.930431 2.913905 2.162723 3.185124 4.419090 41 H 3.870396 3.428822 2.149772 2.615329 4.006666 42 H 2.091402 2.632947 3.764019 4.768091 4.968967 43 H 2.583097 3.991828 4.809409 6.167569 6.801863 44 H 5.543769 6.476317 7.319018 8.418222 8.808258 45 H 5.377082 6.415859 6.999607 8.191864 8.846180 46 H 6.879033 7.916744 8.623721 9.783609 10.319614 26 27 28 29 30 26 C 0.000000 27 C 1.396384 0.000000 28 C 2.503896 1.511529 0.000000 29 H 3.345917 2.169662 1.091303 0.000000 30 H 2.600932 2.145432 1.090991 1.765312 0.000000 31 H 3.097329 2.176544 1.093296 1.758371 1.757600 32 H 1.085540 2.136911 2.665754 3.611326 2.334587 33 C 2.527197 3.825808 5.026026 5.844324 4.959181 34 H 3.321141 4.525851 5.785386 6.492653 5.716951 35 H 3.170090 4.399762 5.606293 6.495543 5.616565 36 H 2.645989 4.039205 4.982307 5.852167 4.684606 37 H 3.372398 3.880258 5.389487 5.888091 5.812520 38 C 4.286396 3.824117 5.091987 5.162568 5.897801 39 H 4.780405 4.119565 5.203409 5.045969 6.022904 40 H 4.807676 4.233803 5.400119 5.486673 6.309531 41 H 4.779183 4.588796 5.959088 6.096622 6.673193 42 H 4.184710 2.952226 2.859289 2.864358 3.922278 43 H 6.229315 4.886636 4.832740 4.131758 5.822721 44 H 8.134197 6.961727 6.642681 6.436507 7.606369 45 H 8.395009 7.223482 7.208489 6.942946 8.260855 46 H 9.745344 8.559338 8.318710 8.034526 9.307468 31 32 33 34 35 31 H 0.000000 32 H 3.181038 0.000000 33 C 5.540705 2.723708 0.000000 34 H 6.411082 3.593117 1.092787 0.000000 35 H 5.946910 3.359432 1.094505 1.760077 0.000000 36 H 5.497915 2.392308 1.091147 1.766628 1.763431 37 H 5.927398 4.271443 2.723264 2.628067 2.954068 38 C 5.549331 5.371310 5.039519 5.144305 5.346115 39 H 5.745551 5.839092 5.777769 5.827770 6.219390 40 H 5.656622 5.879216 5.647171 5.871912 5.786888 41 H 6.462046 5.842712 4.985792 4.891071 5.235115 42 H 2.453238 4.806839 6.375157 7.120300 6.624838 43 H 4.928617 7.005436 8.309118 8.750451 8.759644 44 H 5.943393 8.690405 10.148499 10.911268 10.185885 45 H 6.706973 9.125762 10.219867 10.852891 10.253983 46 H 7.678602 10.367747 11.672439 12.377284 11.680723 36 37 38 39 40 36 H 0.000000 37 H 3.764407 0.000000 38 C 5.921063 2.700501 0.000000 39 H 6.580008 3.556624 1.092209 0.000000 40 H 6.540593 3.363021 1.093906 1.752375 0.000000 41 H 5.960240 2.344279 1.090760 1.776499 1.766563 42 H 6.730912 5.691354 4.350430 4.480861 4.067102 43 H 8.786141 6.905767 4.597906 4.015241 4.395771 44 H 10.561407 9.153235 7.311797 7.317070 6.567534 45 H 10.787943 8.780610 6.637296 6.571319 5.788943 46 H 12.160575 10.423234 8.364545 8.291794 7.529138 41 42 43 44 45 41 H 0.000000 42 H 5.393861 0.000000 43 H 5.622124 3.120951 0.000000 44 H 8.288748 4.013235 4.478681 0.000000 45 H 7.529779 4.398208 4.068061 1.752414 0.000000 46 H 9.275661 5.621728 5.393645 1.776524 1.766501 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.233884 -2.031211 1.814503 2 6 0 3.815797 -0.984428 0.901612 3 6 0 2.982664 -0.009610 0.315075 4 6 0 3.532743 0.994893 -0.504720 5 6 0 4.907527 0.972524 -0.744859 6 6 0 5.743792 -0.007196 -0.220016 7 6 0 5.173416 -0.975239 0.606788 8 1 0 5.807216 -1.737935 1.048603 9 6 0 7.218126 -0.027552 -0.534784 10 1 0 7.572869 0.956515 -0.846075 11 1 0 7.806196 -0.341391 0.330450 12 1 0 7.437823 -0.727627 -1.347358 13 1 0 5.335936 1.758920 -1.358543 14 6 0 2.710805 2.127180 -1.076599 15 1 0 2.221010 1.853051 -2.014793 16 1 0 1.929281 2.451696 -0.387462 17 1 0 3.351909 2.984518 -1.286784 18 7 0 1.621281 -0.039524 0.677307 19 6 0 0.702372 -0.045974 -0.204055 20 6 0 -0.702131 -0.045499 0.204244 21 7 0 -1.621190 -0.041582 -0.676997 22 6 0 -2.982442 -0.010396 -0.314482 23 6 0 -3.816210 -0.986437 -0.899596 24 6 0 -5.173206 -0.976717 -0.604732 25 6 0 -5.743542 -0.006811 0.220949 26 6 0 -4.907142 0.972267 0.745122 27 6 0 -3.531843 0.994411 0.504391 28 6 0 -2.710168 2.126866 1.076331 29 1 0 -1.925637 2.448470 0.389291 30 1 0 -3.350701 2.985760 1.281949 31 1 0 -2.224334 1.854373 2.017080 32 1 0 -5.335134 1.758428 1.359266 33 6 0 -7.219738 -0.023292 0.527204 34 1 0 -7.812975 -0.179528 -0.377143 35 1 0 -7.470008 -0.831755 1.221245 36 1 0 -7.541729 0.914105 0.983506 37 1 0 -5.806970 -1.740604 -1.044767 38 6 0 -3.233984 -2.035190 -1.810057 39 1 0 -2.599863 -1.579788 -2.573876 40 1 0 -2.603199 -2.740162 -1.260736 41 1 0 -4.025252 -2.604087 -2.299964 42 1 0 -0.889591 -0.068288 1.282087 43 1 0 0.889916 -0.071735 -1.281831 44 1 0 2.598028 -1.574378 2.576018 45 1 0 2.604958 -2.738891 1.266508 46 1 0 4.025303 -2.597455 2.307248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166436 0.0927797 0.0902179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7396537436 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.44D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000002 0.000002 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -886.338479203 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004204 0.000000089 -0.000005271 2 6 0.000007108 -0.000001108 0.000006005 3 6 -0.000007361 -0.000002102 -0.000004562 4 6 -0.000004140 0.000000880 -0.000004336 5 6 0.000006455 0.000000919 0.000006538 6 6 -0.000008400 0.000001144 -0.000009345 7 6 -0.000001508 0.000000692 0.000003672 8 1 0.000000195 0.000000600 -0.000001463 9 6 0.000000640 0.000001331 0.000002251 10 1 0.000000187 0.000001472 -0.000002432 11 1 -0.000000362 0.000001595 -0.000002607 12 1 0.000000330 0.000000579 -0.000002321 13 1 -0.000001448 0.000001860 -0.000002773 14 6 0.000003342 0.000000372 -0.000001648 15 1 -0.000001466 0.000000550 -0.000000289 16 1 -0.000000985 0.000000997 -0.000000077 17 1 -0.000000587 0.000001712 -0.000000149 18 7 0.000006331 0.000002511 0.000002362 19 6 -0.000002984 0.000000703 -0.000001926 20 6 0.000001090 0.000002521 0.000001783 21 7 0.000000014 -0.000002483 -0.000003725 22 6 -0.000000933 0.000005473 0.000006609 23 6 0.000009831 -0.000000766 -0.000004696 24 6 -0.000009789 -0.000008475 0.000005724 25 6 0.000001620 0.000006171 0.000002820 26 6 0.000007574 -0.000004356 -0.000006493 27 6 -0.000007538 -0.000001867 0.000003405 28 6 0.000001549 -0.000004113 0.000001131 29 1 -0.000000476 0.000000721 -0.000000854 30 1 0.000000153 0.000000691 -0.000000198 31 1 0.000000020 0.000001250 -0.000000473 32 1 -0.000000889 -0.000000648 0.000001480 33 6 0.000002257 0.000002347 0.000003414 34 1 -0.000000066 -0.000002503 0.000000425 35 1 0.000000139 -0.000002380 0.000000269 36 1 -0.000000543 -0.000002892 0.000001272 37 1 0.000001939 0.000000219 0.000000637 38 6 -0.000001066 -0.000002713 0.000002496 39 1 0.000000135 -0.000000107 0.000000582 40 1 0.000000027 -0.000000087 0.000000908 41 1 0.000000123 -0.000000424 0.000000994 42 1 -0.000000266 -0.000000741 -0.000000125 43 1 -0.000000950 0.000000290 0.000001650 44 1 0.000002090 -0.000000237 -0.000000978 45 1 0.000001238 -0.000000049 -0.000000191 46 1 0.000001574 0.000000364 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009831 RMS 0.000003203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006694 RMS 0.000001464 Search for a local minimum. Step number 16 out of a maximum of 100 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -9.30D-09 DEPred=-9.46D-09 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.00D-02 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00136 0.00577 0.00619 0.00683 Eigenvalues --- 0.00727 0.01132 0.01287 0.01457 0.01506 Eigenvalues --- 0.01518 0.01552 0.01576 0.01630 0.01745 Eigenvalues --- 0.01915 0.02008 0.02105 0.02122 0.02133 Eigenvalues --- 0.02172 0.02174 0.02183 0.02190 0.02198 Eigenvalues --- 0.02214 0.02244 0.02834 0.03105 0.03767 Eigenvalues --- 0.05133 0.06934 0.06975 0.06989 0.07084 Eigenvalues --- 0.07117 0.07154 0.07157 0.07173 0.07183 Eigenvalues --- 0.07199 0.07219 0.07258 0.15270 0.15694 Eigenvalues --- 0.15869 0.15987 0.15996 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16007 0.16028 0.16037 0.16043 Eigenvalues --- 0.16212 0.16624 0.21999 0.22012 0.22080 Eigenvalues --- 0.23381 0.23476 0.23560 0.23852 0.24517 Eigenvalues --- 0.24814 0.24943 0.24968 0.24973 0.25001 Eigenvalues --- 0.25014 0.25089 0.25553 0.30026 0.30641 Eigenvalues --- 0.30982 0.31043 0.31143 0.31561 0.31584 Eigenvalues --- 0.31613 0.32080 0.32899 0.33984 0.34223 Eigenvalues --- 0.34300 0.34316 0.34347 0.34351 0.34372 Eigenvalues --- 0.34417 0.34475 0.34493 0.34517 0.34526 Eigenvalues --- 0.34579 0.34618 0.34656 0.34765 0.34887 Eigenvalues --- 0.34933 0.35099 0.35224 0.35327 0.35720 Eigenvalues --- 0.36570 0.38257 0.41092 0.41989 0.42411 Eigenvalues --- 0.43132 0.44385 0.45215 0.45651 0.46200 Eigenvalues --- 0.46770 0.46920 0.46937 0.49108 0.50710 Eigenvalues --- 0.75285 0.75758 Eigenvalue 1 is 8.96D-05 Eigenvector: D41 D40 D39 D44 D43 1 0.41410 0.41062 0.40741 0.40545 0.40198 D42 D20 D28 D25 D19 1 0.39877 0.02695 0.02580 0.02543 0.02532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.02367929D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.26928 -0.23949 -0.12063 0.11243 -0.02159 Iteration 1 RMS(Cart)= 0.00031882 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84574 0.00000 -0.00001 0.00001 0.00000 2.84575 R2 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R3 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R4 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R5 2.66472 -0.00001 -0.00002 -0.00001 -0.00003 2.66469 R6 2.62538 0.00000 0.00001 0.00000 0.00002 2.62540 R7 2.66155 0.00000 0.00002 -0.00001 0.00000 2.66155 R8 2.66275 0.00000 0.00000 0.00001 0.00001 2.66276 R9 2.63764 0.00000 -0.00001 0.00000 -0.00001 2.63763 R10 2.85636 0.00000 -0.00001 0.00001 0.00000 2.85636 R11 2.62845 0.00001 0.00002 0.00001 0.00002 2.62848 R12 2.05152 0.00000 0.00000 0.00000 0.00000 2.05151 R13 2.63618 0.00000 -0.00002 0.00000 -0.00002 2.63616 R14 2.84914 0.00000 -0.00001 0.00000 -0.00001 2.84913 R15 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R16 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R17 2.06400 0.00000 -0.00001 0.00000 -0.00001 2.06399 R18 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 R19 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R20 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R21 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R22 2.40615 0.00000 0.00000 0.00000 -0.00001 2.40614 R23 2.76400 0.00000 0.00000 0.00000 0.00000 2.76400 R24 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 R25 2.40617 0.00000 0.00000 0.00000 0.00000 2.40617 R26 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 R27 2.66270 0.00000 -0.00001 0.00000 -0.00001 2.66269 R28 2.66591 0.00001 0.00002 0.00000 0.00002 2.66593 R29 2.66044 0.00000 -0.00001 0.00001 0.00000 2.66044 R30 2.62426 -0.00001 -0.00001 -0.00001 -0.00001 2.62424 R31 2.84579 0.00000 -0.00001 0.00001 0.00000 2.84578 R32 2.63734 0.00000 0.00000 0.00001 0.00001 2.63734 R33 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 R34 2.62727 0.00000 0.00000 -0.00001 -0.00001 2.62727 R35 2.84918 0.00000 0.00000 0.00000 0.00000 2.84917 R36 2.63878 0.00001 0.00000 0.00001 0.00001 2.63879 R37 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R38 2.85638 0.00000 0.00001 -0.00001 0.00001 2.85638 R39 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R40 2.06167 0.00000 0.00000 0.00000 0.00000 2.06167 R41 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R42 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R43 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R44 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 R45 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R46 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R47 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.93573 0.00000 0.00000 0.00000 0.00000 1.93573 A2 1.94784 0.00000 0.00001 0.00000 0.00000 1.94784 A3 1.93299 0.00000 0.00000 0.00000 0.00000 1.93300 A4 1.85996 0.00000 0.00000 0.00000 -0.00001 1.85995 A5 1.90135 0.00000 0.00000 0.00001 0.00000 1.90136 A6 1.88348 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-0.05216 D58 3.10806 0.00000 0.00000 0.00001 0.00001 3.10807 D59 3.08281 0.00000 0.00000 0.00004 0.00004 3.08285 D60 -0.00663 0.00000 0.00002 0.00002 0.00004 -0.00659 D61 0.02957 0.00000 0.00000 0.00000 0.00000 0.02957 D62 -3.05987 0.00000 0.00002 -0.00002 0.00000 -3.05987 D63 0.03410 0.00000 0.00001 -0.00001 0.00000 0.03410 D64 -3.12374 0.00000 0.00001 0.00000 0.00001 -3.12373 D65 -3.12621 0.00000 0.00000 -0.00001 -0.00001 -3.12622 D66 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D67 -0.86800 0.00000 -0.00002 -0.00003 -0.00005 -0.86805 D68 1.20293 0.00000 -0.00003 -0.00003 -0.00005 1.20287 D69 -2.98129 0.00000 -0.00003 -0.00003 -0.00006 -2.98134 D70 2.29256 0.00000 -0.00002 -0.00003 -0.00004 2.29251 D71 -1.91970 0.00000 -0.00002 -0.00003 -0.00005 -1.91975 D72 0.17926 0.00000 -0.00002 -0.00003 -0.00005 0.17922 D73 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D74 -3.13842 0.00000 0.00000 0.00001 0.00001 -3.13841 D75 -3.11886 0.00000 0.00000 -0.00001 -0.00001 -3.11887 D76 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D77 -0.03021 0.00000 -0.00001 0.00001 0.00000 -0.03021 D78 3.10153 0.00000 -0.00001 0.00001 0.00000 3.10153 D79 3.11460 0.00000 -0.00001 0.00000 -0.00001 3.11459 D80 -0.03684 0.00000 0.00000 -0.00001 -0.00001 -0.03685 D81 -0.80464 0.00000 0.00004 0.00006 0.00011 -0.80454 D82 1.27986 0.00000 0.00004 0.00005 0.00009 1.27995 D83 -2.91005 0.00000 0.00004 0.00006 0.00009 -2.90996 D84 2.33364 0.00000 0.00004 0.00008 0.00011 2.33375 D85 -1.86505 0.00000 0.00004 0.00006 0.00010 -1.86495 D86 0.22823 0.00000 0.00004 0.00007 0.00010 0.22833 D87 0.01229 0.00000 0.00001 -0.00001 0.00000 0.01228 D88 3.10389 0.00000 -0.00001 0.00001 0.00000 3.10389 D89 -3.11952 0.00000 0.00000 -0.00001 0.00000 -3.11953 D90 -0.02792 0.00000 -0.00001 0.00001 0.00000 -0.02792 D91 0.60923 0.00000 -0.00005 -0.00002 -0.00006 0.60917 D92 2.70433 0.00000 -0.00005 -0.00001 -0.00006 2.70427 D93 -1.49702 0.00000 -0.00005 -0.00002 -0.00007 -1.49709 D94 -2.47993 0.00000 -0.00003 -0.00003 -0.00007 -2.48000 D95 -0.38483 0.00000 -0.00003 -0.00003 -0.00006 -0.38489 D96 1.69700 0.00000 -0.00004 -0.00004 -0.00007 1.69693 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.673141D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005585 -0.010408 -0.001682 2 6 0 -0.003979 -0.004174 1.504209 3 6 0 1.214360 -0.000990 2.214139 4 6 0 1.216257 0.047750 3.621728 5 6 0 -0.012214 0.055198 4.284287 6 6 0 -1.227442 0.001240 3.609753 7 6 0 -1.197361 -0.023068 2.215294 8 1 0 -2.131993 -0.041671 1.663274 9 6 0 -2.536079 -0.033462 4.357687 10 1 0 -2.430186 0.372260 5.365312 11 1 0 -3.306479 0.542274 3.840044 12 1 0 -2.907517 -1.058820 4.454268 13 1 0 -0.012313 0.115028 5.368251 14 6 0 2.484798 0.159212 4.436024 15 1 0 2.942478 -0.814828 4.628456 16 1 0 3.235375 0.775719 3.938480 17 1 0 2.267483 0.609845 5.405523 18 7 0 2.394337 0.057580 1.446217 19 6 0 3.340676 -0.775678 1.623275 20 6 0 4.565957 -0.669333 0.831624 21 7 0 5.516487 -1.496310 1.015680 22 6 0 6.720430 -1.400729 0.289896 23 6 0 7.168108 -2.574703 -0.351645 24 6 0 8.368352 -2.544391 -1.049464 25 6 0 9.164484 -1.399319 -1.101865 26 6 0 8.723447 -0.270798 -0.420078 27 6 0 7.512192 -0.236733 0.273900 28 6 0 7.139058 1.019563 1.027041 29 1 0 6.640743 0.795477 1.971714 30 1 0 8.034772 1.601715 1.248528 31 1 0 6.468758 1.664977 0.453077 32 1 0 9.344630 0.619431 -0.415697 33 6 0 10.461325 -1.394035 -1.870883 34 1 0 11.055190 -2.286212 -1.657510 35 1 0 10.280289 -1.377154 -2.950182 36 1 0 11.066191 -0.519923 -1.624583 37 1 0 8.699347 -3.446320 -1.555208 38 6 0 6.340878 -3.831912 -0.297573 39 1 0 6.042199 -4.058193 0.728344 40 1 0 5.417956 -3.731916 -0.876234 41 1 0 6.898580 -4.679049 -0.698926 42 1 0 4.589158 0.131892 0.086705 43 1 0 3.298187 -1.606143 2.334588 44 1 0 0.655618 0.764654 -0.395391 45 1 0 0.357072 -0.962130 -0.400887 46 1 0 -1.012472 0.153535 -0.387784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505905 0.000000 3 C 2.529470 1.410092 0.000000 4 C 3.824315 2.444496 1.408434 0.000000 5 C 4.286476 2.780724 2.406897 1.395773 0.000000 6 C 3.812549 2.435201 2.812496 2.444170 1.390930 7 C 2.517036 1.389302 2.411822 2.794392 2.385672 8 H 2.700863 2.134279 3.391634 3.879989 3.372321 9 C 5.040638 3.815066 4.319913 3.824691 2.526488 10 H 5.901673 4.575619 4.832382 4.054865 2.667532 11 H 5.095117 4.081818 4.834944 4.554926 3.359579 12 H 5.419950 4.271494 4.809059 4.350073 3.106881 13 H 5.371402 3.865889 3.386238 2.136411 1.085614 14 C 5.091563 3.849188 2.564459 1.511522 2.503780 15 H 5.547643 4.370319 3.078579 2.176552 3.099291 16 H 5.162044 4.126418 2.767875 2.169587 3.344484 17 H 5.898255 4.555964 3.415716 2.145449 2.600351 18 N 2.803687 2.399812 1.409071 2.474029 3.721040 19 C 3.797840 3.434547 2.338906 3.030677 4.360414 20 C 4.693355 4.666811 3.686629 4.418074 5.779747 21 N 5.808288 5.739396 4.709626 5.259998 6.607382 22 C 6.874394 6.974424 5.998232 6.595083 7.962624 23 C 7.626268 7.841597 6.975268 7.621646 8.942330 24 C 8.811455 9.114268 8.264357 8.927021 10.268430 25 C 9.339682 9.633212 8.726723 9.358454 10.739556 26 C 8.742932 8.941025 7.962304 8.532032 9.927190 27 C 7.526231 7.619749 6.594149 7.136364 8.531420 28 C 7.291436 7.231784 6.128032 6.538837 7.917092 29 H 6.979787 6.708974 5.489879 5.718977 7.082221 30 H 8.295138 8.201571 7.072417 7.385055 8.738509 31 H 6.703047 6.766629 5.786664 6.343858 7.698867 32 H 9.380546 9.564069 8.567512 9.093848 10.486121 33 C 10.722153 11.083571 10.204624 10.849830 12.234436 34 H 11.413229 11.726439 10.819143 11.407118 12.777895 35 H 10.787069 11.291273 10.524026 11.286143 12.661943 36 H 11.201680 11.515381 10.586012 11.174401 12.568873 37 H 9.486558 9.846638 9.061088 9.747094 11.056746 38 C 7.414111 7.625956 6.875017 7.528243 8.744418 39 H 7.313905 7.320745 6.478929 6.965641 8.137607 40 H 6.635455 6.997139 6.414082 7.223006 8.394044 41 H 8.363603 8.622852 7.917105 8.561512 9.747030 42 H 4.597796 4.808819 3.991603 4.886709 6.228820 43 H 4.349648 3.762995 2.633128 2.954069 4.185706 44 H 1.092208 2.152823 2.776338 4.118922 4.780033 45 H 1.093920 2.162736 2.914977 4.235503 4.808553 46 H 1.090766 2.149783 3.428215 4.588530 4.778957 6 7 8 9 10 6 C 0.000000 7 C 1.394995 0.000000 8 H 2.146819 1.085637 0.000000 9 C 1.507694 2.526286 2.724558 0.000000 10 H 2.160147 3.405694 3.737023 1.091390 0.000000 11 H 2.160590 2.721728 2.541405 1.092219 1.767268 12 H 2.158608 3.001736 3.070127 1.094830 1.762338 13 H 2.140514 3.371135 4.271352 2.722624 2.431519 14 C 3.806364 4.303855 5.389179 5.025184 5.006599 15 H 4.369434 4.856800 5.927927 5.540617 5.551364 16 H 4.541433 4.822508 5.886708 5.842961 5.856382 17 H 3.976140 4.752188 5.812425 4.958429 4.703845 18 N 4.219164 3.674000 4.532618 5.726600 6.223692 19 C 5.041567 4.637962 5.521817 6.524120 6.973051 20 C 6.459964 5.962217 6.778505 7.954645 8.401503 21 N 7.379189 6.977483 7.812463 8.840404 9.249889 22 C 8.726719 8.264171 9.060827 10.202906 10.613062 23 C 9.633971 9.114883 9.847234 11.081830 11.554022 24 C 10.966668 10.417225 11.130130 12.427738 12.894364 25 C 11.495783 10.966561 11.708954 12.983661 13.394000 26 C 10.739354 10.267862 11.055922 12.233572 12.581247 27 C 9.357657 8.925861 9.745702 10.848336 11.186788 28 C 8.815083 8.484981 9.353255 10.286416 10.526634 29 H 8.076033 7.884493 8.817984 9.518092 9.694193 30 H 9.691517 9.423738 10.307077 11.139280 11.312595 31 H 8.483166 8.045140 8.851561 9.960811 10.246578 32 H 11.329391 10.884323 11.682125 12.820402 13.119735 33 C 12.985046 12.429858 13.149555 14.476836 14.888699 34 H 13.558744 13.047814 13.782864 15.032634 15.435117 35 H 13.317679 12.659074 13.309103 14.814512 15.289344 36 H 13.371734 12.860258 13.609951 14.867614 15.225203 37 H 11.709126 11.130147 11.801194 13.147043 13.650701 38 C 9.340220 8.811745 9.486853 10.719144 11.254994 39 H 8.810743 8.420480 9.155542 10.146795 10.625991 40 H 8.844312 8.189965 8.778880 10.214655 10.834874 41 H 10.319983 9.783410 10.422884 11.668917 12.219516 42 H 6.801600 6.167552 6.905762 8.308888 8.785934 43 H 4.969008 4.767632 5.690790 6.372199 6.775959 44 H 4.491090 3.296925 3.557954 5.780629 6.546896 45 H 4.418597 3.184730 3.362060 5.645952 6.542052 46 H 4.006208 2.615604 2.344839 4.987569 5.929238 11 12 13 14 15 11 H 0.000000 12 H 1.760665 0.000000 13 H 3.656430 3.255072 0.000000 14 C 5.834451 5.528200 2.665814 0.000000 15 H 6.443041 5.857671 3.184764 1.093277 0.000000 16 H 6.546758 6.431695 3.609465 1.091328 1.758322 17 H 5.790021 5.519960 2.333175 1.090974 1.757596 18 N 6.201986 6.197127 4.601914 2.992902 3.344877 19 C 7.129918 6.865465 5.104972 3.085142 3.031700 20 C 8.514331 8.314329 6.492824 4.243750 4.131923 21 N 9.485651 9.109288 7.218650 4.861136 4.487994 22 C 10.812849 10.495535 8.568374 6.128978 5.782672 23 C 11.704818 11.265563 9.566102 7.233910 6.764208 24 C 13.028295 12.635000 10.885547 8.486239 8.041783 25 C 13.554231 13.293599 11.330016 8.815636 8.478890 26 C 12.787839 12.635646 10.486521 7.917536 7.694366 27 C 11.417875 11.257071 9.093642 6.538711 6.338663 28 C 10.828205 10.816618 8.414654 5.832967 5.826360 29 H 10.124327 10.038465 7.500842 4.873350 4.829962 30 H 11.681709 11.708497 9.161765 6.560728 6.572294 31 H 10.406116 10.551925 8.280432 5.831220 6.001489 32 H 13.347953 13.290906 11.011851 8.414766 8.275755 33 C 15.030516 14.793440 12.821054 10.286624 9.955398 34 H 15.635887 15.291092 13.327299 10.796429 10.367952 35 H 15.309854 15.127639 13.317680 10.848324 10.563874 36 H 15.413113 15.248192 13.116255 10.527701 10.255836 37 H 13.753454 13.286582 11.683771 9.354964 8.848954 38 C 11.372109 10.761173 9.383120 7.294201 6.702066 39 H 10.874040 10.147718 8.694920 6.647443 5.944625 40 H 10.799433 10.240762 9.125810 7.208632 6.703656 41 H 12.329140 11.654227 10.370837 8.322137 7.678799 42 H 8.751973 8.757484 7.004894 4.831734 4.922939 43 H 7.106596 6.580530 4.808841 2.862536 2.452455 44 H 5.804014 6.288098 5.838469 5.201446 5.741388 45 H 5.802614 5.851446 5.880448 5.401883 5.656882 46 H 4.825776 5.339145 5.842408 5.958192 6.460806 16 17 18 19 20 16 H 0.000000 17 H 1.765374 0.000000 18 N 2.726618 3.999649 0.000000 19 C 2.788924 4.168551 1.273274 0.000000 20 C 3.675755 5.276346 2.371089 1.462646 0.000000 21 N 4.348372 5.853429 3.513937 2.371209 1.273293 22 C 5.494969 7.073950 4.709440 3.686641 2.338838 23 C 6.715421 8.203807 5.740219 4.667551 3.435368 24 C 7.889877 9.425320 6.977645 5.962332 4.638162 25 C 8.080235 9.692856 7.379036 6.460036 5.041598 26 C 7.085983 8.740287 6.606703 5.779656 4.360081 27 C 5.722357 7.386286 5.258649 4.417332 3.029604 28 C 4.875928 6.562866 4.859372 4.243359 3.084057 29 H 3.932568 5.563354 4.341959 3.671564 2.783920 30 H 5.563481 7.178163 5.851319 5.275128 4.167031 31 H 4.836690 6.579569 4.491209 4.136552 3.035285 32 H 7.503751 9.163662 7.217269 6.492396 5.104159 33 C 9.522126 11.140048 8.842321 7.955825 6.525650 34 H 10.091582 11.640334 9.494043 8.518156 7.135841 35 H 10.085600 11.746107 9.141938 8.332857 6.888879 36 H 9.692679 11.318835 9.217612 8.384365 6.950418 37 H 8.823900 10.308886 7.812748 6.778675 5.522096 38 C 6.987028 8.297413 5.808971 4.693765 3.798333 39 H 6.445924 7.610195 5.546335 4.344425 3.697882 40 H 6.947223 8.260559 5.375531 4.393402 3.608614 41 H 8.042332 9.310411 6.879354 5.769541 4.884827 42 H 4.133208 5.823094 2.582834 2.177943 1.094259 43 H 2.872225 3.924741 2.091441 1.094277 2.178016 44 H 5.043581 6.022681 2.629566 3.695562 4.341962 45 H 5.489522 6.311511 2.932925 3.610247 4.395398 46 H 6.094906 6.672984 3.870285 4.884433 5.769136 21 22 23 24 25 21 N 0.000000 22 C 1.409034 0.000000 23 C 2.400076 1.410747 0.000000 24 C 3.673749 2.411949 1.388689 0.000000 25 C 4.219158 2.812544 2.435134 1.395623 0.000000 26 C 3.721273 2.406841 2.780601 2.385675 1.390290 27 C 2.473785 1.407846 2.444546 2.794564 2.444259 28 C 2.993741 2.564457 3.849723 4.304045 3.805993 29 H 2.725847 2.767341 4.127254 4.823574 4.542387 30 H 3.999217 3.414841 4.555670 4.752077 3.975777 31 H 3.349191 3.080344 4.371677 4.856426 4.367459 32 H 4.602161 3.386050 3.865727 3.371134 2.139773 33 C 5.726617 4.320105 3.814098 2.525586 1.507718 34 H 6.200575 4.833903 4.110708 2.766853 2.161039 35 H 6.199683 4.813653 4.227551 2.937801 2.159117 36 H 6.222824 4.829771 4.586670 3.421632 2.159412 37 H 4.532395 3.391898 2.133770 1.085731 2.147577 38 C 2.803443 2.529789 1.505924 2.516684 3.812761 39 H 2.631004 2.777472 2.152856 3.295935 4.490873 40 H 2.930355 2.913886 2.162721 3.185131 4.419094 41 H 3.870386 3.428833 2.149772 2.615315 4.006658 42 H 2.091405 2.632971 3.764146 4.768195 4.968996 43 H 2.583106 3.991830 4.809391 6.167552 6.801870 44 H 5.543566 6.476145 7.318862 8.418068 8.808104 45 H 5.376948 6.415752 6.999501 8.191752 8.846073 46 H 6.878880 7.916612 8.623599 9.783480 10.319482 26 27 28 29 30 26 C 0.000000 27 C 1.396389 0.000000 28 C 2.503891 1.511532 0.000000 29 H 3.345932 2.169666 1.091301 0.000000 30 H 2.600927 2.145432 1.090991 1.765314 0.000000 31 H 3.097297 2.176548 1.093296 1.758370 1.757596 32 H 1.085539 2.136911 2.665735 3.611333 2.334578 33 C 2.527195 3.825811 5.026020 5.844344 4.959173 34 H 3.321168 4.525875 5.785417 6.492720 5.716988 35 H 3.170049 4.399730 5.606236 6.495512 5.616509 36 H 2.646005 4.039225 4.982318 5.852197 4.684614 37 H 3.372394 3.880261 5.389492 5.888113 5.812508 38 C 4.286394 3.824117 5.092004 5.162588 5.897797 39 H 4.780410 4.119582 5.203453 5.046022 6.022914 40 H 4.807669 4.233785 5.400111 5.486647 6.309513 41 H 4.779181 4.588800 5.959108 6.096658 6.673193 42 H 4.184655 2.952128 2.859053 2.864019 3.922049 43 H 6.229348 4.886672 4.832836 4.131845 5.822810 44 H 8.134042 6.961562 6.642536 6.436293 7.606251 45 H 8.394911 7.223384 7.208427 6.942834 8.260808 46 H 9.745215 8.559207 8.318604 8.034365 9.307382 31 32 33 34 35 31 H 0.000000 32 H 3.180971 0.000000 33 C 5.540662 2.723714 0.000000 34 H 6.411071 3.593171 1.092787 0.000000 35 H 5.946807 3.359378 1.094507 1.760073 0.000000 36 H 5.497895 2.392343 1.091145 1.766631 1.763434 37 H 5.927403 4.271441 2.723251 2.627986 2.954112 38 C 5.549380 5.371306 5.039508 5.144254 5.346132 39 H 5.745642 5.839096 5.777750 5.827718 6.219399 40 H 5.656651 5.879207 5.647175 5.871869 5.786919 41 H 6.462084 5.842710 4.985775 4.891008 5.235133 42 H 2.453054 4.806727 6.375183 7.120329 6.624869 43 H 4.928776 7.005478 8.309123 8.750453 8.759622 44 H 5.943322 8.690250 10.148345 10.911088 10.185706 45 H 6.706985 9.125664 10.219753 10.852742 10.253847 46 H 7.678561 10.367613 11.672299 12.377117 11.680554 36 37 38 39 40 36 H 0.000000 37 H 3.764381 0.000000 38 C 5.921048 2.700500 0.000000 39 H 6.579978 3.556604 1.092209 0.000000 40 H 6.540602 3.363048 1.093906 1.752372 0.000000 41 H 5.960214 2.344269 1.090760 1.776500 1.766563 42 H 6.730923 5.691497 4.350625 4.481054 4.067330 43 H 8.786171 6.905744 4.597857 4.015243 4.395647 44 H 10.561301 9.153090 7.311646 7.316960 6.567360 45 H 10.787873 8.780502 6.637187 6.571258 5.788801 46 H 12.160481 10.423112 8.364429 8.291729 7.528991 41 42 43 44 45 41 H 0.000000 42 H 5.394053 0.000000 43 H 5.622081 3.120953 0.000000 44 H 8.288583 4.013171 4.478464 0.000000 45 H 7.529651 4.398315 4.067890 1.752411 0.000000 46 H 9.275528 5.621731 5.393473 1.776526 1.766502 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.233777 -2.031010 1.814680 2 6 0 3.815736 -0.984336 0.901693 3 6 0 2.982672 -0.009504 0.315122 4 6 0 3.532804 0.994918 -0.504743 5 6 0 4.907574 0.972444 -0.744918 6 6 0 5.743782 -0.007324 -0.220042 7 6 0 5.173357 -0.975264 0.606831 8 1 0 5.807110 -1.737979 1.048680 9 6 0 7.218085 -0.027848 -0.534928 10 1 0 7.573176 0.956443 -0.845110 11 1 0 7.806084 -0.342917 0.329902 12 1 0 7.437452 -0.727058 -1.348338 13 1 0 5.336030 1.758783 -1.358639 14 6 0 2.710902 2.127220 -1.076641 15 1 0 2.221015 1.853050 -2.014776 16 1 0 1.929458 2.451846 -0.387467 17 1 0 3.352047 2.984499 -1.286948 18 7 0 1.621289 -0.039252 0.677384 19 6 0 0.702389 -0.045899 -0.203982 20 6 0 -0.702117 -0.045312 0.204303 21 7 0 -1.621168 -0.041665 -0.676951 22 6 0 -2.982425 -0.010423 -0.314486 23 6 0 -3.816178 -0.986512 -0.899561 24 6 0 -5.173174 -0.976795 -0.604730 25 6 0 -5.743542 -0.006848 0.220889 26 6 0 -4.907169 0.972269 0.745022 27 6 0 -3.531861 0.994421 0.504316 28 6 0 -2.710231 2.126931 1.076222 29 1 0 -1.925647 2.448479 0.389219 30 1 0 -3.350787 2.985838 1.281717 31 1 0 -2.224473 1.854526 2.017036 32 1 0 -5.335179 1.758460 1.359113 33 6 0 -7.219740 -0.023346 0.527121 34 1 0 -7.812954 -0.179755 -0.377212 35 1 0 -7.469981 -0.831722 1.221277 36 1 0 -7.541784 0.914102 0.983275 37 1 0 -5.806927 -1.740715 -1.044724 38 6 0 -3.233922 -2.035317 -1.809942 39 1 0 -2.599826 -1.579957 -2.573807 40 1 0 -2.603100 -2.740216 -1.260568 41 1 0 -4.025172 -2.604289 -2.299790 42 1 0 -0.889582 -0.067837 1.282149 43 1 0 0.889955 -0.071915 -1.281750 44 1 0 2.597885 -1.574086 2.576112 45 1 0 2.604867 -2.738749 1.266741 46 1 0 4.025169 -2.597202 2.307527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166347 0.0927800 0.0902181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7402423373 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.44D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -886.338479206 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001672 0.000000005 -0.000004861 2 6 0.000003414 -0.000000134 0.000002340 3 6 -0.000005180 0.000000578 -0.000001100 4 6 -0.000003314 0.000001888 -0.000002362 5 6 0.000003045 0.000000957 0.000001831 6 6 -0.000003077 0.000000257 -0.000006588 7 6 -0.000000632 0.000000447 0.000001724 8 1 -0.000000091 0.000000474 -0.000001461 9 6 -0.000000139 0.000000563 0.000000258 10 1 -0.000000049 0.000002069 -0.000000972 11 1 -0.000001073 0.000001799 -0.000001661 12 1 -0.000000533 0.000001129 -0.000001542 13 1 -0.000000932 0.000001191 -0.000001233 14 6 0.000002674 0.000000193 0.000001138 15 1 -0.000001027 0.000000852 -0.000000650 16 1 -0.000000861 0.000000954 -0.000000598 17 1 -0.000000863 0.000001159 -0.000000914 18 7 0.000004019 0.000001132 -0.000000658 19 6 -0.000000624 0.000000111 0.000000238 20 6 0.000000342 0.000000146 -0.000000371 21 7 0.000000486 -0.000002043 -0.000000731 22 6 -0.000000774 0.000003197 0.000002208 23 6 0.000005658 0.000000345 -0.000001172 24 6 -0.000005110 -0.000005386 0.000003522 25 6 0.000001147 0.000003925 0.000002217 26 6 0.000004240 -0.000003794 -0.000003320 27 6 -0.000004934 0.000000631 0.000002440 28 6 0.000002267 -0.000004305 -0.000000440 29 1 -0.000000615 0.000000734 -0.000000012 30 1 0.000000154 0.000000321 0.000000409 31 1 0.000000152 0.000000749 -0.000000482 32 1 -0.000000102 -0.000000436 0.000001193 33 6 0.000001046 -0.000000121 0.000002063 34 1 0.000000104 -0.000001811 0.000000850 35 1 0.000000562 -0.000001642 0.000000838 36 1 0.000000207 -0.000001745 0.000001433 37 1 0.000001152 -0.000000377 0.000001276 38 6 -0.000002268 -0.000003358 0.000001821 39 1 0.000000242 0.000000011 0.000000821 40 1 0.000000509 -0.000000136 0.000001086 41 1 0.000000261 -0.000000219 0.000001241 42 1 0.000000294 -0.000000182 0.000000328 43 1 -0.000000477 0.000000151 0.000000268 44 1 0.000000954 -0.000000314 -0.000000290 45 1 0.000000579 -0.000000178 -0.000000004 46 1 0.000000840 0.000000212 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006588 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003345 RMS 0.000000844 Search for a local minimum. Step number 17 out of a maximum of 100 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.98D-09 DEPred=-1.67D-09 R= 1.78D+00 Trust test= 1.78D+00 RLast= 3.15D-03 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00145 0.00416 0.00608 0.00691 Eigenvalues --- 0.00727 0.01059 0.01268 0.01460 0.01509 Eigenvalues --- 0.01518 0.01556 0.01589 0.01615 0.01735 Eigenvalues --- 0.01915 0.02012 0.02104 0.02133 0.02134 Eigenvalues --- 0.02168 0.02177 0.02189 0.02195 0.02209 Eigenvalues --- 0.02214 0.02437 0.02956 0.03134 0.03768 Eigenvalues --- 0.05169 0.06935 0.06950 0.07017 0.07067 Eigenvalues --- 0.07108 0.07129 0.07158 0.07169 0.07175 Eigenvalues --- 0.07192 0.07213 0.07220 0.14775 0.15720 Eigenvalues --- 0.15867 0.15932 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16008 0.16030 0.16033 0.16067 Eigenvalues --- 0.16104 0.16420 0.21508 0.22007 0.22043 Eigenvalues --- 0.23397 0.23445 0.23552 0.23652 0.24487 Eigenvalues --- 0.24668 0.24937 0.24968 0.24989 0.25002 Eigenvalues --- 0.25030 0.25095 0.25570 0.28706 0.30566 Eigenvalues --- 0.30982 0.31052 0.31157 0.31305 0.31576 Eigenvalues --- 0.31711 0.32089 0.32610 0.33910 0.34179 Eigenvalues --- 0.34274 0.34314 0.34343 0.34347 0.34354 Eigenvalues --- 0.34383 0.34455 0.34477 0.34496 0.34522 Eigenvalues --- 0.34565 0.34619 0.34677 0.34763 0.34805 Eigenvalues --- 0.34910 0.35086 0.35194 0.35317 0.35848 Eigenvalues --- 0.36576 0.37199 0.40916 0.41322 0.42359 Eigenvalues --- 0.43000 0.44383 0.44933 0.45523 0.46239 Eigenvalues --- 0.46795 0.46871 0.46948 0.48146 0.50058 Eigenvalues --- 0.75326 0.75670 Eigenvalue 1 is 8.25D-05 Eigenvector: D41 D40 D39 D44 D43 1 0.41323 0.40911 0.40657 0.40576 0.40164 D42 D25 D28 D27 D26 1 0.39910 0.02986 0.02870 0.02858 0.02856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.21195038D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.60418 -0.55001 -0.19500 0.17029 -0.02946 Iteration 1 RMS(Cart)= 0.00011281 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84575 0.00000 0.00001 0.00000 0.00001 2.84576 R2 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R3 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R4 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R5 2.66469 0.00000 -0.00002 0.00000 -0.00002 2.66467 R6 2.62540 0.00000 0.00001 0.00000 0.00001 2.62541 R7 2.66155 0.00000 0.00000 -0.00001 0.00000 2.66155 R8 2.66276 0.00000 0.00000 0.00001 0.00001 2.66277 R9 2.63763 0.00000 -0.00001 0.00000 0.00000 2.63762 R10 2.85636 0.00000 0.00000 0.00000 0.00001 2.85637 R11 2.62848 0.00000 0.00002 0.00000 0.00001 2.62849 R12 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R13 2.63616 0.00000 -0.00001 0.00000 -0.00001 2.63615 R14 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 R15 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R16 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R17 2.06399 0.00000 0.00000 0.00000 0.00000 2.06400 R18 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 R19 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R20 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R21 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R22 2.40614 0.00000 0.00000 0.00000 0.00000 2.40614 R23 2.76400 0.00000 0.00000 0.00000 0.00000 2.76400 R24 2.06788 0.00000 0.00000 0.00000 0.00000 2.06789 R25 2.40617 0.00000 0.00000 0.00000 0.00000 2.40618 R26 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 R27 2.66269 0.00000 0.00000 0.00000 -0.00001 2.66268 R28 2.66593 0.00000 0.00001 0.00000 0.00001 2.66594 R29 2.66044 0.00000 0.00000 0.00000 0.00000 2.66044 R30 2.62424 0.00000 -0.00001 0.00000 -0.00001 2.62423 R31 2.84578 0.00000 0.00000 0.00000 0.00001 2.84579 R32 2.63734 0.00000 0.00001 0.00000 0.00001 2.63736 R33 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 R34 2.62727 0.00000 -0.00001 0.00000 -0.00001 2.62726 R35 2.84917 0.00000 0.00000 0.00000 0.00000 2.84917 R36 2.63879 0.00000 0.00001 0.00000 0.00001 2.63881 R37 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R38 2.85638 0.00000 0.00000 0.00000 0.00000 2.85638 R39 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R40 2.06167 0.00000 0.00000 0.00000 0.00000 2.06168 R41 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R42 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R43 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R44 2.06197 0.00000 0.00000 0.00000 0.00000 2.06196 R45 2.06398 0.00000 0.00000 0.00000 0.00000 2.06397 R46 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R47 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.93573 0.00000 0.00000 0.00000 -0.00001 1.93572 A2 1.94784 0.00000 0.00000 0.00000 0.00000 1.94784 A3 1.93300 0.00000 0.00000 0.00000 0.00000 1.93299 A4 1.85995 0.00000 -0.00001 0.00000 0.00000 1.85995 A5 1.90136 0.00000 0.00001 0.00000 0.00001 1.90136 A6 1.88348 0.00000 0.00001 0.00000 0.00001 1.88349 A7 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A8 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A10 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A11 2.03672 0.00000 0.00001 0.00001 0.00002 2.03675 A12 2.14372 0.00000 -0.00001 -0.00001 -0.00002 2.14370 A13 2.06395 0.00000 0.00001 0.00000 0.00001 2.06395 A14 2.14371 0.00000 -0.00001 0.00000 -0.00001 2.14370 A15 2.07434 0.00000 0.00001 0.00000 0.00001 2.07435 A16 2.13951 0.00000 -0.00001 0.00000 -0.00001 2.13950 A17 2.06501 0.00000 0.00001 0.00000 0.00001 2.06502 A18 2.07862 0.00000 0.00000 0.00000 0.00000 2.07862 A19 2.05624 0.00000 0.00000 0.00000 0.00000 2.05624 A20 2.11607 0.00000 -0.00001 0.00000 -0.00001 2.11606 A21 2.11087 0.00000 0.00001 0.00000 0.00001 2.11088 A22 2.12930 0.00000 0.00000 0.00000 0.00000 2.12930 A23 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 A24 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A25 1.94468 0.00000 0.00000 0.00000 0.00000 1.94468 A26 1.94441 0.00000 0.00000 0.00000 0.00000 1.94441 A27 1.93884 0.00000 -0.00001 0.00000 -0.00001 1.93883 A28 1.88603 0.00000 0.00001 0.00000 0.00001 1.88604 A29 1.87510 0.00000 0.00000 0.00000 0.00001 1.87511 A30 1.87149 0.00000 0.00001 0.00000 0.00000 1.87149 A31 1.96109 0.00000 0.00000 0.00000 -0.00001 1.96108 A32 1.95331 0.00000 0.00000 0.00000 0.00000 1.95331 A33 1.91987 0.00000 0.00000 0.00000 0.00000 1.91987 A34 1.87091 0.00000 0.00001 0.00000 0.00001 1.87092 A35 1.87023 0.00000 0.00000 0.00000 0.00000 1.87023 A36 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A37 2.11695 0.00000 -0.00001 -0.00001 -0.00002 2.11693 A38 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 A39 2.16299 0.00000 -0.00001 0.00000 -0.00001 2.16298 A40 2.02587 0.00000 0.00000 0.00000 0.00000 2.02588 A41 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A42 2.02579 0.00000 0.00000 0.00000 0.00000 2.02578 A43 2.16293 0.00000 0.00000 0.00000 0.00001 2.16293 A44 2.11687 0.00000 0.00001 0.00000 0.00001 2.11689 A45 2.03637 0.00000 -0.00001 0.00000 -0.00001 2.03636 A46 2.14417 0.00000 0.00001 0.00001 0.00002 2.14419 A47 2.09948 0.00000 0.00000 0.00000 -0.00001 2.09947 A48 2.07673 0.00000 0.00001 0.00000 0.00001 2.07673 A49 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A50 2.10719 0.00000 0.00000 0.00000 0.00000 2.10719 A51 2.12918 0.00000 0.00000 0.00000 0.00000 2.12918 A52 2.07080 0.00000 0.00001 0.00000 0.00002 2.07081 A53 2.08309 0.00000 -0.00001 0.00000 -0.00001 2.08308 A54 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A55 2.10911 0.00000 0.00000 0.00000 0.00000 2.10911 A56 2.11781 0.00000 0.00000 0.00000 0.00000 2.11781 A57 2.13967 0.00000 0.00000 0.00000 0.00000 2.13968 A58 2.07844 0.00000 0.00001 0.00000 0.00001 2.07845 A59 2.06503 0.00000 -0.00001 0.00000 -0.00001 2.06502 A60 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A61 2.14443 0.00000 0.00001 0.00000 0.00001 2.14444 A62 2.07377 0.00000 -0.00001 0.00000 -0.00001 2.07376 A63 1.95344 0.00000 0.00001 0.00001 0.00001 1.95345 A64 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A65 1.96105 0.00000 0.00000 0.00000 0.00000 1.96105 A66 1.88465 0.00000 0.00000 0.00000 0.00000 1.88465 A67 1.87099 0.00000 0.00000 0.00000 0.00000 1.87099 A68 1.87019 0.00000 -0.00001 0.00000 -0.00001 1.87018 A69 1.94441 0.00000 0.00000 0.00000 0.00000 1.94441 A70 1.93987 0.00000 -0.00001 0.00000 -0.00001 1.93986 A71 1.94387 0.00000 0.00000 0.00000 0.00000 1.94388 A72 1.87027 0.00000 -0.00001 0.00000 -0.00001 1.87027 A73 1.88463 0.00000 0.00001 0.00000 0.00001 1.88464 A74 1.87751 0.00000 0.00001 0.00000 0.00000 1.87751 A75 1.93575 0.00000 0.00000 0.00000 0.00000 1.93575 A76 1.94781 0.00000 0.00000 0.00000 0.00000 1.94781 A77 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A78 1.85991 0.00000 0.00000 0.00000 0.00000 1.85991 A79 1.90132 0.00000 0.00000 0.00000 0.00000 1.90133 A80 1.88360 0.00000 0.00000 0.00000 0.00000 1.88360 D1 -0.86503 0.00000 0.00006 0.00003 0.00008 -0.86494 D2 2.29465 0.00000 0.00005 0.00003 0.00008 2.29473 D3 1.20595 0.00000 0.00004 0.00003 0.00007 1.20603 D4 -1.91756 0.00000 0.00004 0.00003 0.00007 -1.91749 D5 -2.97838 0.00000 0.00005 0.00003 0.00008 -2.97830 D6 0.18130 0.00000 0.00004 0.00003 0.00008 0.18137 D7 3.10630 0.00000 -0.00001 0.00001 0.00000 3.10630 D8 0.04888 0.00000 0.00000 -0.00001 -0.00001 0.04887 D9 -0.05306 0.00000 0.00000 0.00000 0.00000 -0.05306 D10 -3.11048 0.00000 0.00000 -0.00001 -0.00001 -3.11049 D11 -3.12544 0.00000 0.00001 -0.00001 0.00000 -3.12544 D12 -0.00080 0.00000 0.00001 -0.00001 0.00000 -0.00080 D13 0.03400 0.00000 0.00000 -0.00001 -0.00001 0.03400 D14 -3.12454 0.00000 0.00000 0.00000 0.00000 -3.12455 D15 0.03016 0.00000 0.00000 0.00000 0.00000 0.03016 D16 -3.05847 0.00000 0.00000 -0.00002 -0.00002 -3.05848 D17 3.08225 0.00000 0.00000 0.00002 0.00002 3.08226 D18 -0.00638 0.00000 -0.00001 0.00000 0.00000 -0.00638 D19 -2.24627 0.00000 0.00010 0.00009 0.00019 -2.24608 D20 0.98183 0.00000 0.00010 0.00007 0.00018 0.98200 D21 0.01304 0.00000 0.00000 -0.00001 0.00000 0.01304 D22 -3.11826 0.00000 0.00001 -0.00001 0.00000 -3.11825 D23 3.10382 0.00000 0.00000 0.00001 0.00002 3.10384 D24 -0.02748 0.00000 0.00001 0.00001 0.00002 -0.02746 D25 -1.49274 0.00000 0.00002 0.00004 0.00006 -1.49268 D26 0.61335 0.00000 0.00003 0.00004 0.00006 0.61341 D27 2.70850 0.00000 0.00002 0.00004 0.00006 2.70856 D28 1.70212 0.00000 0.00002 0.00002 0.00004 1.70216 D29 -2.47498 0.00000 0.00002 0.00002 0.00004 -2.47494 D30 -0.37982 0.00000 0.00002 0.00002 0.00004 -0.37978 D31 -0.03192 0.00000 -0.00001 0.00001 0.00000 -0.03192 D32 3.10705 0.00000 -0.00003 0.00001 -0.00001 3.10703 D33 3.09930 0.00000 -0.00001 0.00000 -0.00001 3.09929 D34 -0.04492 0.00000 -0.00003 0.00001 -0.00002 -0.04494 D35 0.00775 0.00000 0.00001 0.00000 0.00001 0.00775 D36 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11677 D37 -3.13123 0.00000 0.00003 -0.00001 0.00002 -3.13121 D38 0.02743 0.00000 0.00002 -0.00001 0.00002 0.02745 D39 0.38936 0.00000 0.00041 -0.00028 0.00013 0.38949 D40 2.49712 0.00000 0.00042 -0.00028 0.00014 2.49726 D41 -1.70072 0.00000 0.00041 -0.00028 0.00013 -1.70059 D42 -2.75494 0.00000 0.00039 -0.00027 0.00012 -2.75483 D43 -0.64718 0.00000 0.00040 -0.00027 0.00012 -0.64705 D44 1.43816 0.00000 0.00039 -0.00028 0.00012 1.43828 D45 -3.11658 0.00000 -0.00001 0.00000 -0.00001 -3.11660 D46 0.04668 0.00000 -0.00004 0.00002 -0.00002 0.04666 D47 3.13226 0.00000 0.00001 0.00001 0.00002 3.13228 D48 -0.02937 0.00000 0.00000 0.00001 0.00002 -0.02936 D49 -0.02935 0.00000 0.00003 -0.00001 0.00003 -0.02933 D50 3.09220 0.00000 0.00003 -0.00001 0.00002 3.09222 D51 -3.11620 0.00000 0.00000 0.00000 0.00000 -3.11620 D52 0.04709 0.00000 0.00000 0.00000 0.00000 0.04710 D53 -2.24799 0.00000 -0.00009 -0.00011 -0.00019 -2.24818 D54 0.97894 0.00000 -0.00010 -0.00009 -0.00018 0.97875 D55 -3.11074 0.00000 -0.00001 0.00001 0.00000 -3.11075 D56 0.04949 0.00000 -0.00001 0.00001 0.00000 0.04949 D57 -0.05216 0.00000 0.00000 -0.00001 -0.00001 -0.05217 D58 3.10807 0.00000 0.00000 -0.00001 0.00000 3.10806 D59 3.08285 0.00000 0.00001 -0.00002 -0.00001 3.08285 D60 -0.00659 0.00000 0.00001 0.00000 0.00001 -0.00658 D61 0.02957 0.00000 0.00000 0.00000 0.00000 0.02957 D62 -3.05987 0.00000 0.00000 0.00001 0.00002 -3.05986 D63 0.03410 0.00000 0.00000 0.00001 0.00000 0.03410 D64 -3.12373 0.00000 0.00000 0.00000 0.00000 -3.12373 D65 -3.12622 0.00000 -0.00001 0.00001 0.00000 -3.12622 D66 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D67 -0.86805 0.00000 -0.00002 -0.00003 -0.00005 -0.86810 D68 1.20287 0.00000 -0.00002 -0.00003 -0.00005 1.20282 D69 -2.98134 0.00000 -0.00003 -0.00003 -0.00005 -2.98140 D70 2.29251 0.00000 -0.00002 -0.00003 -0.00005 2.29247 D71 -1.91975 0.00000 -0.00002 -0.00003 -0.00005 -1.91980 D72 0.17922 0.00000 -0.00002 -0.00003 -0.00005 0.17916 D73 0.00637 0.00000 0.00000 0.00000 0.00000 0.00638 D74 -3.13841 0.00000 0.00001 0.00000 0.00001 -3.13840 D75 -3.11887 0.00000 0.00000 0.00001 0.00000 -3.11887 D76 0.01953 0.00000 0.00000 0.00001 0.00001 0.01954 D77 -0.03021 0.00000 0.00000 -0.00001 -0.00001 -0.03022 D78 3.10153 0.00000 0.00000 -0.00001 -0.00001 3.10152 D79 3.11459 0.00000 -0.00001 -0.00001 -0.00001 3.11458 D80 -0.03685 0.00000 -0.00001 -0.00001 -0.00001 -0.03687 D81 -0.80454 0.00000 0.00006 0.00007 0.00013 -0.80441 D82 1.27995 0.00000 0.00005 0.00007 0.00011 1.28006 D83 -2.90996 0.00000 0.00005 0.00007 0.00012 -2.90984 D84 2.33375 0.00000 0.00006 0.00007 0.00013 2.33388 D85 -1.86495 0.00000 0.00005 0.00007 0.00012 -1.86483 D86 0.22833 0.00000 0.00006 0.00006 0.00012 0.22845 D87 0.01228 0.00000 0.00000 0.00001 0.00001 0.01229 D88 3.10389 0.00000 0.00000 0.00000 -0.00001 3.10388 D89 -3.11953 0.00000 0.00000 0.00001 0.00001 -3.11952 D90 -0.02792 0.00000 0.00000 -0.00001 -0.00001 -0.02793 D91 0.60917 0.00000 -0.00004 -0.00007 -0.00011 0.60906 D92 2.70427 0.00000 -0.00003 -0.00007 -0.00010 2.70417 D93 -1.49709 0.00000 -0.00004 -0.00007 -0.00011 -1.49720 D94 -2.48000 0.00000 -0.00004 -0.00005 -0.00009 -2.48009 D95 -0.38489 0.00000 -0.00003 -0.00005 -0.00009 -0.38498 D96 1.69693 0.00000 -0.00004 -0.00006 -0.00010 1.69683 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-9.176412D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 -DE/DX = 0.0 ! ! R2 R(1,44) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,45) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,46) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3893 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R8 R(3,18) 1.4091 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R10 R(4,14) 1.5115 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(6,7) 1.395 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5077 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0948 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0913 -DE/DX = 0.0 ! ! R21 R(14,17) 1.091 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2733 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4626 -DE/DX = 0.0 ! ! R24 R(19,43) 1.0943 -DE/DX = 0.0 ! ! R25 R(20,21) 1.2733 -DE/DX = 0.0 ! ! R26 R(20,42) 1.0943 -DE/DX = 0.0 ! ! R27 R(21,22) 1.409 -DE/DX = 0.0 ! ! R28 R(22,23) 1.4107 -DE/DX = 0.0 ! ! R29 R(22,27) 1.4078 -DE/DX = 0.0 ! ! R30 R(23,24) 1.3887 -DE/DX = 0.0 ! ! R31 R(23,38) 1.5059 -DE/DX = 0.0 ! ! R32 R(24,25) 1.3956 -DE/DX = 0.0 ! ! R33 R(24,37) 1.0857 -DE/DX = 0.0 ! ! R34 R(25,26) 1.3903 -DE/DX = 0.0 ! ! R35 R(25,33) 1.5077 -DE/DX = 0.0 ! ! R36 R(26,27) 1.3964 -DE/DX = 0.0 ! ! R37 R(26,32) 1.0855 -DE/DX = 0.0 ! ! R38 R(27,28) 1.5115 -DE/DX = 0.0 ! ! R39 R(28,29) 1.0913 -DE/DX = 0.0 ! ! R40 R(28,30) 1.091 -DE/DX = 0.0 ! ! R41 R(28,31) 1.0933 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0928 -DE/DX = 0.0 ! ! R43 R(33,35) 1.0945 -DE/DX = 0.0 ! ! R44 R(33,36) 1.0911 -DE/DX = 0.0 ! ! R45 R(38,39) 1.0922 -DE/DX = 0.0 ! ! R46 R(38,40) 1.0939 -DE/DX = 0.0 ! ! R47 R(38,41) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,44) 110.909 -DE/DX = 0.0 ! ! A2 A(2,1,45) 111.6031 -DE/DX = 0.0 ! ! A3 A(2,1,46) 110.7525 -DE/DX = 0.0 ! ! A4 A(44,1,45) 106.5673 -DE/DX = 0.0 ! ! A5 A(44,1,46) 108.9397 -DE/DX = 0.0 ! ! A6 A(45,1,46) 107.9155 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2909 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7206 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.9806 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2918 -DE/DX = 0.0 ! ! A11 A(2,3,18) 116.6957 -DE/DX = 0.0 ! ! A12 A(4,3,18) 122.8261 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.2555 -DE/DX = 0.0 ! ! A14 A(3,4,14) 122.8257 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.8509 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.5849 -DE/DX = 0.0 ! ! A17 A(4,5,13) 118.3165 -DE/DX = 0.0 ! ! A18 A(6,5,13) 119.0959 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.814 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.2417 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.9442 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.9999 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6516 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3416 -DE/DX = 0.0 ! ! A25 A(6,9,10) 111.4218 -DE/DX = 0.0 ! ! A26 A(6,9,11) 111.4066 -DE/DX = 0.0 ! ! A27 A(6,9,12) 111.0874 -DE/DX = 0.0 ! ! A28 A(10,9,11) 108.0617 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.4355 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.2285 -DE/DX = 0.0 ! ! A31 A(4,14,15) 112.3622 -DE/DX = 0.0 ! ! A32 A(4,14,16) 111.9164 -DE/DX = 0.0 ! ! A33 A(4,14,17) 110.0005 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1952 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.1563 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.987 -DE/DX = 0.0 ! ! A37 A(3,18,19) 121.2925 -DE/DX = 0.0 ! ! A38 A(18,19,20) 119.9849 -DE/DX = 0.0 ! ! A39 A(18,19,43) 123.9303 -DE/DX = 0.0 ! ! A40 A(20,19,43) 116.074 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.9937 -DE/DX = 0.0 ! ! A42 A(19,20,42) 116.0689 -DE/DX = 0.0 ! ! A43 A(21,20,42) 123.9265 -DE/DX = 0.0 ! ! A44 A(20,21,22) 121.288 -DE/DX = 0.0 ! ! A45 A(21,22,23) 116.6754 -DE/DX = 0.0 ! ! A46 A(21,22,27) 122.8521 -DE/DX = 0.0 ! ! A47 A(23,22,27) 120.2912 -DE/DX = 0.0 ! ! A48 A(22,23,24) 118.9877 -DE/DX = 0.0 ! ! A49 A(22,23,38) 120.2704 -DE/DX = 0.0 ! ! A50 A(24,23,38) 120.7332 -DE/DX = 0.0 ! ! A51 A(23,24,25) 121.993 -DE/DX = 0.0 ! ! A52 A(23,24,37) 118.648 -DE/DX = 0.0 ! ! A53 A(25,24,37) 119.3525 -DE/DX = 0.0 ! ! A54 A(24,25,26) 117.8149 -DE/DX = 0.0 ! ! A55 A(24,25,33) 120.8432 -DE/DX = 0.0 ! ! A56 A(26,25,33) 121.3416 -DE/DX = 0.0 ! ! A57 A(25,26,27) 122.5942 -DE/DX = 0.0 ! ! A58 A(25,26,32) 119.0861 -DE/DX = 0.0 ! ! A59 A(27,26,32) 118.3174 -DE/DX = 0.0 ! ! A60 A(22,27,26) 118.2492 -DE/DX = 0.0 ! ! A61 A(22,27,28) 122.8668 -DE/DX = 0.0 ! ! A62 A(26,27,28) 118.8182 -DE/DX = 0.0 ! ! A63 A(27,28,29) 111.9238 -DE/DX = 0.0 ! ! A64 A(27,28,30) 109.9974 -DE/DX = 0.0 ! ! A65 A(27,28,31) 112.3599 -DE/DX = 0.0 ! ! A66 A(29,28,30) 107.9823 -DE/DX = 0.0 ! ! A67 A(29,28,31) 107.2001 -DE/DX = 0.0 ! ! A68 A(30,28,31) 107.1537 -DE/DX = 0.0 ! ! A69 A(25,33,34) 111.4063 -DE/DX = 0.0 ! ! A70 A(25,33,35) 111.1463 -DE/DX = 0.0 ! ! A71 A(25,33,36) 111.3757 -DE/DX = 0.0 ! ! A72 A(34,33,35) 107.1588 -DE/DX = 0.0 ! ! A73 A(34,33,36) 107.9814 -DE/DX = 0.0 ! ! A74 A(35,33,36) 107.5733 -DE/DX = 0.0 ! ! A75 A(23,38,39) 110.9103 -DE/DX = 0.0 ! ! A76 A(23,38,40) 111.6014 -DE/DX = 0.0 ! ! A77 A(23,38,41) 110.7507 -DE/DX = 0.0 ! ! A78 A(39,38,40) 106.5648 -DE/DX = 0.0 ! ! A79 A(39,38,41) 108.9378 -DE/DX = 0.0 ! ! A80 A(40,38,41) 107.9224 -DE/DX = 0.0 ! ! D1 D(44,1,2,3) -49.5624 -DE/DX = 0.0 ! ! D2 D(44,1,2,7) 131.4737 -DE/DX = 0.0 ! ! D3 D(45,1,2,3) 69.0961 -DE/DX = 0.0 ! ! D4 D(45,1,2,7) -109.8679 -DE/DX = 0.0 ! ! D5 D(46,1,2,3) -170.6483 -DE/DX = 0.0 ! ! D6 D(46,1,2,7) 10.3877 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.9778 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 2.8007 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -3.0403 -DE/DX = 0.0 ! ! D10 D(7,2,3,18) -178.2175 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.0744 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.0459 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 1.9482 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.0232 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.728 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -175.2372 -DE/DX = 0.0 ! ! D17 D(18,3,4,5) 176.5997 -DE/DX = 0.0 ! ! D18 D(18,3,4,14) -0.3655 -DE/DX = 0.0 ! ! D19 D(2,3,18,19) -128.7016 -DE/DX = 0.0 ! ! D20 D(4,3,18,19) 56.2544 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.7473 -DE/DX = 0.0 ! ! D22 D(3,4,5,13) -178.6629 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 177.8358 -DE/DX = 0.0 ! ! D24 D(14,4,5,13) -1.5744 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) -85.5275 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) 35.1422 -DE/DX = 0.0 ! ! D27 D(3,4,14,17) 155.1859 -DE/DX = 0.0 ! ! D28 D(5,4,14,15) 97.5245 -DE/DX = 0.0 ! ! D29 D(5,4,14,16) -141.8058 -DE/DX = 0.0 ! ! D30 D(5,4,14,17) -21.7621 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) -1.8289 -DE/DX = 0.0 ! ! D32 D(4,5,6,9) 178.0206 -DE/DX = 0.0 ! ! D33 D(13,5,6,7) 177.5769 -DE/DX = 0.0 ! ! D34 D(13,5,6,9) -2.5736 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) 0.4439 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -178.5782 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) -179.4061 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) 1.5719 -DE/DX = 0.0 ! ! D39 D(5,6,9,10) 22.3086 -DE/DX = 0.0 ! ! D40 D(5,6,9,11) 143.0747 -DE/DX = 0.0 ! ! D41 D(5,6,9,12) -97.4442 -DE/DX = 0.0 ! ! D42 D(7,6,9,10) -157.8466 -DE/DX = 0.0 ! ! D43 D(7,6,9,11) -37.0805 -DE/DX = 0.0 ! ! D44 D(7,6,9,12) 82.4006 -DE/DX = 0.0 ! ! D45 D(3,18,19,20) -178.567 -DE/DX = 0.0 ! ! D46 D(3,18,19,43) 2.6746 -DE/DX = 0.0 ! ! D47 D(18,19,20,21) 179.4652 -DE/DX = 0.0 ! ! D48 D(18,19,20,42) -1.683 -DE/DX = 0.0 ! ! D49 D(43,19,20,21) -1.6817 -DE/DX = 0.0 ! ! D50 D(43,19,20,42) 177.1702 -DE/DX = 0.0 ! ! D51 D(19,20,21,22) -178.5448 -DE/DX = 0.0 ! ! D52 D(42,20,21,22) 2.6982 -DE/DX = 0.0 ! ! D53 D(20,21,22,23) -128.8001 -DE/DX = 0.0 ! ! D54 D(20,21,22,27) 56.0889 -DE/DX = 0.0 ! ! D55 D(21,22,23,24) -178.2325 -DE/DX = 0.0 ! ! D56 D(21,22,23,38) 2.8354 -DE/DX = 0.0 ! ! D57 D(27,22,23,24) -2.9887 -DE/DX = 0.0 ! ! D58 D(27,22,23,38) 178.0792 -DE/DX = 0.0 ! ! D59 D(21,22,27,26) 176.6346 -DE/DX = 0.0 ! ! D60 D(21,22,27,28) -0.3777 -DE/DX = 0.0 ! ! D61 D(23,22,27,26) 1.6943 -DE/DX = 0.0 ! ! D62 D(23,22,27,28) -175.3179 -DE/DX = 0.0 ! ! D63 D(22,23,24,25) 1.9537 -DE/DX = 0.0 ! ! D64 D(22,23,24,37) -178.9768 -DE/DX = 0.0 ! ! D65 D(38,23,24,25) -179.1193 -DE/DX = 0.0 ! ! D66 D(38,23,24,37) -0.0498 -DE/DX = 0.0 ! ! D67 D(22,23,38,39) -49.7354 -DE/DX = 0.0 ! ! D68 D(22,23,38,40) 68.9196 -DE/DX = 0.0 ! ! D69 D(22,23,38,41) -170.8185 -DE/DX = 0.0 ! ! D70 D(24,23,38,39) 131.3513 -DE/DX = 0.0 ! ! D71 D(24,23,38,40) -109.9936 -DE/DX = 0.0 ! ! D72 D(24,23,38,41) 10.2683 -DE/DX = 0.0 ! ! D73 D(23,24,25,26) 0.3651 -DE/DX = 0.0 ! ! D74 D(23,24,25,33) -179.8176 -DE/DX = 0.0 ! ! D75 D(37,24,25,26) -178.6981 -DE/DX = 0.0 ! ! D76 D(37,24,25,33) 1.1192 -DE/DX = 0.0 ! ! D77 D(24,25,26,27) -1.7306 -DE/DX = 0.0 ! ! D78 D(24,25,26,32) 177.7047 -DE/DX = 0.0 ! ! D79 D(33,25,26,27) 178.4531 -DE/DX = 0.0 ! ! D80 D(33,25,26,32) -2.1116 -DE/DX = 0.0 ! ! D81 D(24,25,33,34) -46.0966 -DE/DX = 0.0 ! ! D82 D(24,25,33,35) 73.3356 -DE/DX = 0.0 ! ! D83 D(24,25,33,36) -166.7283 -DE/DX = 0.0 ! ! D84 D(26,25,33,34) 133.7141 -DE/DX = 0.0 ! ! D85 D(26,25,33,35) -106.8536 -DE/DX = 0.0 ! ! D86 D(26,25,33,36) 13.0824 -DE/DX = 0.0 ! ! D87 D(25,26,27,22) 0.7038 -DE/DX = 0.0 ! ! D88 D(25,26,27,28) 177.8397 -DE/DX = 0.0 ! ! D89 D(32,26,27,22) -178.7357 -DE/DX = 0.0 ! ! D90 D(32,26,27,28) -1.5998 -DE/DX = 0.0 ! ! D91 D(22,27,28,29) 34.9027 -DE/DX = 0.0 ! ! D92 D(22,27,28,30) 154.9432 -DE/DX = 0.0 ! ! D93 D(22,27,28,31) -85.7769 -DE/DX = 0.0 ! ! D94 D(26,27,28,29) -142.0933 -DE/DX = 0.0 ! ! D95 D(26,27,28,30) -22.0528 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 97.227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005585 -0.010408 -0.001682 2 6 0 -0.003979 -0.004174 1.504209 3 6 0 1.214360 -0.000990 2.214139 4 6 0 1.216257 0.047750 3.621728 5 6 0 -0.012214 0.055198 4.284287 6 6 0 -1.227442 0.001240 3.609753 7 6 0 -1.197361 -0.023068 2.215294 8 1 0 -2.131993 -0.041671 1.663274 9 6 0 -2.536079 -0.033462 4.357687 10 1 0 -2.430186 0.372260 5.365312 11 1 0 -3.306479 0.542274 3.840044 12 1 0 -2.907517 -1.058820 4.454268 13 1 0 -0.012313 0.115028 5.368251 14 6 0 2.484798 0.159212 4.436024 15 1 0 2.942478 -0.814828 4.628456 16 1 0 3.235375 0.775719 3.938480 17 1 0 2.267483 0.609845 5.405523 18 7 0 2.394337 0.057580 1.446217 19 6 0 3.340676 -0.775678 1.623275 20 6 0 4.565957 -0.669333 0.831624 21 7 0 5.516487 -1.496310 1.015680 22 6 0 6.720430 -1.400729 0.289896 23 6 0 7.168108 -2.574703 -0.351645 24 6 0 8.368352 -2.544391 -1.049464 25 6 0 9.164484 -1.399319 -1.101865 26 6 0 8.723447 -0.270798 -0.420078 27 6 0 7.512192 -0.236733 0.273900 28 6 0 7.139058 1.019563 1.027041 29 1 0 6.640743 0.795477 1.971714 30 1 0 8.034772 1.601715 1.248528 31 1 0 6.468758 1.664977 0.453077 32 1 0 9.344630 0.619431 -0.415697 33 6 0 10.461325 -1.394035 -1.870883 34 1 0 11.055190 -2.286212 -1.657510 35 1 0 10.280289 -1.377154 -2.950182 36 1 0 11.066191 -0.519923 -1.624583 37 1 0 8.699347 -3.446320 -1.555208 38 6 0 6.340878 -3.831912 -0.297573 39 1 0 6.042199 -4.058193 0.728344 40 1 0 5.417956 -3.731916 -0.876234 41 1 0 6.898580 -4.679049 -0.698926 42 1 0 4.589158 0.131892 0.086705 43 1 0 3.298187 -1.606143 2.334588 44 1 0 0.655618 0.764654 -0.395391 45 1 0 0.357072 -0.962130 -0.400887 46 1 0 -1.012472 0.153535 -0.387784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505905 0.000000 3 C 2.529470 1.410092 0.000000 4 C 3.824315 2.444496 1.408434 0.000000 5 C 4.286476 2.780724 2.406897 1.395773 0.000000 6 C 3.812549 2.435201 2.812496 2.444170 1.390930 7 C 2.517036 1.389302 2.411822 2.794392 2.385672 8 H 2.700863 2.134279 3.391634 3.879989 3.372321 9 C 5.040638 3.815066 4.319913 3.824691 2.526488 10 H 5.901673 4.575619 4.832382 4.054865 2.667532 11 H 5.095117 4.081818 4.834944 4.554926 3.359579 12 H 5.419950 4.271494 4.809059 4.350073 3.106881 13 H 5.371402 3.865889 3.386238 2.136411 1.085614 14 C 5.091563 3.849188 2.564459 1.511522 2.503780 15 H 5.547643 4.370319 3.078579 2.176552 3.099291 16 H 5.162044 4.126418 2.767875 2.169587 3.344484 17 H 5.898255 4.555964 3.415716 2.145449 2.600351 18 N 2.803687 2.399812 1.409071 2.474029 3.721040 19 C 3.797840 3.434547 2.338906 3.030677 4.360414 20 C 4.693355 4.666811 3.686629 4.418074 5.779747 21 N 5.808288 5.739396 4.709626 5.259998 6.607382 22 C 6.874394 6.974424 5.998232 6.595083 7.962624 23 C 7.626268 7.841597 6.975268 7.621646 8.942330 24 C 8.811455 9.114268 8.264357 8.927021 10.268430 25 C 9.339682 9.633212 8.726723 9.358454 10.739556 26 C 8.742932 8.941025 7.962304 8.532032 9.927190 27 C 7.526231 7.619749 6.594149 7.136364 8.531420 28 C 7.291436 7.231784 6.128032 6.538837 7.917092 29 H 6.979787 6.708974 5.489879 5.718977 7.082221 30 H 8.295138 8.201571 7.072417 7.385055 8.738509 31 H 6.703047 6.766629 5.786664 6.343858 7.698867 32 H 9.380546 9.564069 8.567512 9.093848 10.486121 33 C 10.722153 11.083571 10.204624 10.849830 12.234436 34 H 11.413229 11.726439 10.819143 11.407118 12.777895 35 H 10.787069 11.291273 10.524026 11.286143 12.661943 36 H 11.201680 11.515381 10.586012 11.174401 12.568873 37 H 9.486558 9.846638 9.061088 9.747094 11.056746 38 C 7.414111 7.625956 6.875017 7.528243 8.744418 39 H 7.313905 7.320745 6.478929 6.965641 8.137607 40 H 6.635455 6.997139 6.414082 7.223006 8.394044 41 H 8.363603 8.622852 7.917105 8.561512 9.747030 42 H 4.597796 4.808819 3.991603 4.886709 6.228820 43 H 4.349648 3.762995 2.633128 2.954069 4.185706 44 H 1.092208 2.152823 2.776338 4.118922 4.780033 45 H 1.093920 2.162736 2.914977 4.235503 4.808553 46 H 1.090766 2.149783 3.428215 4.588530 4.778957 6 7 8 9 10 6 C 0.000000 7 C 1.394995 0.000000 8 H 2.146819 1.085637 0.000000 9 C 1.507694 2.526286 2.724558 0.000000 10 H 2.160147 3.405694 3.737023 1.091390 0.000000 11 H 2.160590 2.721728 2.541405 1.092219 1.767268 12 H 2.158608 3.001736 3.070127 1.094830 1.762338 13 H 2.140514 3.371135 4.271352 2.722624 2.431519 14 C 3.806364 4.303855 5.389179 5.025184 5.006599 15 H 4.369434 4.856800 5.927927 5.540617 5.551364 16 H 4.541433 4.822508 5.886708 5.842961 5.856382 17 H 3.976140 4.752188 5.812425 4.958429 4.703845 18 N 4.219164 3.674000 4.532618 5.726600 6.223692 19 C 5.041567 4.637962 5.521817 6.524120 6.973051 20 C 6.459964 5.962217 6.778505 7.954645 8.401503 21 N 7.379189 6.977483 7.812463 8.840404 9.249889 22 C 8.726719 8.264171 9.060827 10.202906 10.613062 23 C 9.633971 9.114883 9.847234 11.081830 11.554022 24 C 10.966668 10.417225 11.130130 12.427738 12.894364 25 C 11.495783 10.966561 11.708954 12.983661 13.394000 26 C 10.739354 10.267862 11.055922 12.233572 12.581247 27 C 9.357657 8.925861 9.745702 10.848336 11.186788 28 C 8.815083 8.484981 9.353255 10.286416 10.526634 29 H 8.076033 7.884493 8.817984 9.518092 9.694193 30 H 9.691517 9.423738 10.307077 11.139280 11.312595 31 H 8.483166 8.045140 8.851561 9.960811 10.246578 32 H 11.329391 10.884323 11.682125 12.820402 13.119735 33 C 12.985046 12.429858 13.149555 14.476836 14.888699 34 H 13.558744 13.047814 13.782864 15.032634 15.435117 35 H 13.317679 12.659074 13.309103 14.814512 15.289344 36 H 13.371734 12.860258 13.609951 14.867614 15.225203 37 H 11.709126 11.130147 11.801194 13.147043 13.650701 38 C 9.340220 8.811745 9.486853 10.719144 11.254994 39 H 8.810743 8.420480 9.155542 10.146795 10.625991 40 H 8.844312 8.189965 8.778880 10.214655 10.834874 41 H 10.319983 9.783410 10.422884 11.668917 12.219516 42 H 6.801600 6.167552 6.905762 8.308888 8.785934 43 H 4.969008 4.767632 5.690790 6.372199 6.775959 44 H 4.491090 3.296925 3.557954 5.780629 6.546896 45 H 4.418597 3.184730 3.362060 5.645952 6.542052 46 H 4.006208 2.615604 2.344839 4.987569 5.929238 11 12 13 14 15 11 H 0.000000 12 H 1.760665 0.000000 13 H 3.656430 3.255072 0.000000 14 C 5.834451 5.528200 2.665814 0.000000 15 H 6.443041 5.857671 3.184764 1.093277 0.000000 16 H 6.546758 6.431695 3.609465 1.091328 1.758322 17 H 5.790021 5.519960 2.333175 1.090974 1.757596 18 N 6.201986 6.197127 4.601914 2.992902 3.344877 19 C 7.129918 6.865465 5.104972 3.085142 3.031700 20 C 8.514331 8.314329 6.492824 4.243750 4.131923 21 N 9.485651 9.109288 7.218650 4.861136 4.487994 22 C 10.812849 10.495535 8.568374 6.128978 5.782672 23 C 11.704818 11.265563 9.566102 7.233910 6.764208 24 C 13.028295 12.635000 10.885547 8.486239 8.041783 25 C 13.554231 13.293599 11.330016 8.815636 8.478890 26 C 12.787839 12.635646 10.486521 7.917536 7.694366 27 C 11.417875 11.257071 9.093642 6.538711 6.338663 28 C 10.828205 10.816618 8.414654 5.832967 5.826360 29 H 10.124327 10.038465 7.500842 4.873350 4.829962 30 H 11.681709 11.708497 9.161765 6.560728 6.572294 31 H 10.406116 10.551925 8.280432 5.831220 6.001489 32 H 13.347953 13.290906 11.011851 8.414766 8.275755 33 C 15.030516 14.793440 12.821054 10.286624 9.955398 34 H 15.635887 15.291092 13.327299 10.796429 10.367952 35 H 15.309854 15.127639 13.317680 10.848324 10.563874 36 H 15.413113 15.248192 13.116255 10.527701 10.255836 37 H 13.753454 13.286582 11.683771 9.354964 8.848954 38 C 11.372109 10.761173 9.383120 7.294201 6.702066 39 H 10.874040 10.147718 8.694920 6.647443 5.944625 40 H 10.799433 10.240762 9.125810 7.208632 6.703656 41 H 12.329140 11.654227 10.370837 8.322137 7.678799 42 H 8.751973 8.757484 7.004894 4.831734 4.922939 43 H 7.106596 6.580530 4.808841 2.862536 2.452455 44 H 5.804014 6.288098 5.838469 5.201446 5.741388 45 H 5.802614 5.851446 5.880448 5.401883 5.656882 46 H 4.825776 5.339145 5.842408 5.958192 6.460806 16 17 18 19 20 16 H 0.000000 17 H 1.765374 0.000000 18 N 2.726618 3.999649 0.000000 19 C 2.788924 4.168551 1.273274 0.000000 20 C 3.675755 5.276346 2.371089 1.462646 0.000000 21 N 4.348372 5.853429 3.513937 2.371209 1.273293 22 C 5.494969 7.073950 4.709440 3.686641 2.338838 23 C 6.715421 8.203807 5.740219 4.667551 3.435368 24 C 7.889877 9.425320 6.977645 5.962332 4.638162 25 C 8.080235 9.692856 7.379036 6.460036 5.041598 26 C 7.085983 8.740287 6.606703 5.779656 4.360081 27 C 5.722357 7.386286 5.258649 4.417332 3.029604 28 C 4.875928 6.562866 4.859372 4.243359 3.084057 29 H 3.932568 5.563354 4.341959 3.671564 2.783920 30 H 5.563481 7.178163 5.851319 5.275128 4.167031 31 H 4.836690 6.579569 4.491209 4.136552 3.035285 32 H 7.503751 9.163662 7.217269 6.492396 5.104159 33 C 9.522126 11.140048 8.842321 7.955825 6.525650 34 H 10.091582 11.640334 9.494043 8.518156 7.135841 35 H 10.085600 11.746107 9.141938 8.332857 6.888879 36 H 9.692679 11.318835 9.217612 8.384365 6.950418 37 H 8.823900 10.308886 7.812748 6.778675 5.522096 38 C 6.987028 8.297413 5.808971 4.693765 3.798333 39 H 6.445924 7.610195 5.546335 4.344425 3.697882 40 H 6.947223 8.260559 5.375531 4.393402 3.608614 41 H 8.042332 9.310411 6.879354 5.769541 4.884827 42 H 4.133208 5.823094 2.582834 2.177943 1.094259 43 H 2.872225 3.924741 2.091441 1.094277 2.178016 44 H 5.043581 6.022681 2.629566 3.695562 4.341962 45 H 5.489522 6.311511 2.932925 3.610247 4.395398 46 H 6.094906 6.672984 3.870285 4.884433 5.769136 21 22 23 24 25 21 N 0.000000 22 C 1.409034 0.000000 23 C 2.400076 1.410747 0.000000 24 C 3.673749 2.411949 1.388689 0.000000 25 C 4.219158 2.812544 2.435134 1.395623 0.000000 26 C 3.721273 2.406841 2.780601 2.385675 1.390290 27 C 2.473785 1.407846 2.444546 2.794564 2.444259 28 C 2.993741 2.564457 3.849723 4.304045 3.805993 29 H 2.725847 2.767341 4.127254 4.823574 4.542387 30 H 3.999217 3.414841 4.555670 4.752077 3.975777 31 H 3.349191 3.080344 4.371677 4.856426 4.367459 32 H 4.602161 3.386050 3.865727 3.371134 2.139773 33 C 5.726617 4.320105 3.814098 2.525586 1.507718 34 H 6.200575 4.833903 4.110708 2.766853 2.161039 35 H 6.199683 4.813653 4.227551 2.937801 2.159117 36 H 6.222824 4.829771 4.586670 3.421632 2.159412 37 H 4.532395 3.391898 2.133770 1.085731 2.147577 38 C 2.803443 2.529789 1.505924 2.516684 3.812761 39 H 2.631004 2.777472 2.152856 3.295935 4.490873 40 H 2.930355 2.913886 2.162721 3.185131 4.419094 41 H 3.870386 3.428833 2.149772 2.615315 4.006658 42 H 2.091405 2.632971 3.764146 4.768195 4.968996 43 H 2.583106 3.991830 4.809391 6.167552 6.801870 44 H 5.543566 6.476145 7.318862 8.418068 8.808104 45 H 5.376948 6.415752 6.999501 8.191752 8.846073 46 H 6.878880 7.916612 8.623599 9.783480 10.319482 26 27 28 29 30 26 C 0.000000 27 C 1.396389 0.000000 28 C 2.503891 1.511532 0.000000 29 H 3.345932 2.169666 1.091301 0.000000 30 H 2.600927 2.145432 1.090991 1.765314 0.000000 31 H 3.097297 2.176548 1.093296 1.758370 1.757596 32 H 1.085539 2.136911 2.665735 3.611333 2.334578 33 C 2.527195 3.825811 5.026020 5.844344 4.959173 34 H 3.321168 4.525875 5.785417 6.492720 5.716988 35 H 3.170049 4.399730 5.606236 6.495512 5.616509 36 H 2.646005 4.039225 4.982318 5.852197 4.684614 37 H 3.372394 3.880261 5.389492 5.888113 5.812508 38 C 4.286394 3.824117 5.092004 5.162588 5.897797 39 H 4.780410 4.119582 5.203453 5.046022 6.022914 40 H 4.807669 4.233785 5.400111 5.486647 6.309513 41 H 4.779181 4.588800 5.959108 6.096658 6.673193 42 H 4.184655 2.952128 2.859053 2.864019 3.922049 43 H 6.229348 4.886672 4.832836 4.131845 5.822810 44 H 8.134042 6.961562 6.642536 6.436293 7.606251 45 H 8.394911 7.223384 7.208427 6.942834 8.260808 46 H 9.745215 8.559207 8.318604 8.034365 9.307382 31 32 33 34 35 31 H 0.000000 32 H 3.180971 0.000000 33 C 5.540662 2.723714 0.000000 34 H 6.411071 3.593171 1.092787 0.000000 35 H 5.946807 3.359378 1.094507 1.760073 0.000000 36 H 5.497895 2.392343 1.091145 1.766631 1.763434 37 H 5.927403 4.271441 2.723251 2.627986 2.954112 38 C 5.549380 5.371306 5.039508 5.144254 5.346132 39 H 5.745642 5.839096 5.777750 5.827718 6.219399 40 H 5.656651 5.879207 5.647175 5.871869 5.786919 41 H 6.462084 5.842710 4.985775 4.891008 5.235133 42 H 2.453054 4.806727 6.375183 7.120329 6.624869 43 H 4.928776 7.005478 8.309123 8.750453 8.759622 44 H 5.943322 8.690250 10.148345 10.911088 10.185706 45 H 6.706985 9.125664 10.219753 10.852742 10.253847 46 H 7.678561 10.367613 11.672299 12.377117 11.680554 36 37 38 39 40 36 H 0.000000 37 H 3.764381 0.000000 38 C 5.921048 2.700500 0.000000 39 H 6.579978 3.556604 1.092209 0.000000 40 H 6.540602 3.363048 1.093906 1.752372 0.000000 41 H 5.960214 2.344269 1.090760 1.776500 1.766563 42 H 6.730923 5.691497 4.350625 4.481054 4.067330 43 H 8.786171 6.905744 4.597857 4.015243 4.395647 44 H 10.561301 9.153090 7.311646 7.316960 6.567360 45 H 10.787873 8.780502 6.637187 6.571258 5.788801 46 H 12.160481 10.423112 8.364429 8.291729 7.528991 41 42 43 44 45 41 H 0.000000 42 H 5.394053 0.000000 43 H 5.622081 3.120953 0.000000 44 H 8.288583 4.013171 4.478464 0.000000 45 H 7.529651 4.398315 4.067890 1.752411 0.000000 46 H 9.275528 5.621731 5.393473 1.776526 1.766502 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.233777 -2.031010 1.814680 2 6 0 3.815736 -0.984336 0.901693 3 6 0 2.982672 -0.009504 0.315122 4 6 0 3.532804 0.994918 -0.504743 5 6 0 4.907574 0.972444 -0.744918 6 6 0 5.743782 -0.007324 -0.220042 7 6 0 5.173357 -0.975264 0.606831 8 1 0 5.807110 -1.737979 1.048680 9 6 0 7.218085 -0.027848 -0.534928 10 1 0 7.573176 0.956443 -0.845110 11 1 0 7.806084 -0.342917 0.329902 12 1 0 7.437452 -0.727058 -1.348338 13 1 0 5.336030 1.758783 -1.358639 14 6 0 2.710902 2.127220 -1.076641 15 1 0 2.221015 1.853050 -2.014776 16 1 0 1.929458 2.451846 -0.387467 17 1 0 3.352047 2.984499 -1.286948 18 7 0 1.621289 -0.039252 0.677384 19 6 0 0.702389 -0.045899 -0.203982 20 6 0 -0.702117 -0.045312 0.204303 21 7 0 -1.621168 -0.041665 -0.676951 22 6 0 -2.982425 -0.010423 -0.314486 23 6 0 -3.816178 -0.986512 -0.899561 24 6 0 -5.173174 -0.976795 -0.604730 25 6 0 -5.743542 -0.006848 0.220889 26 6 0 -4.907169 0.972269 0.745022 27 6 0 -3.531861 0.994421 0.504316 28 6 0 -2.710231 2.126931 1.076222 29 1 0 -1.925647 2.448479 0.389219 30 1 0 -3.350787 2.985838 1.281717 31 1 0 -2.224473 1.854526 2.017036 32 1 0 -5.335179 1.758460 1.359113 33 6 0 -7.219740 -0.023346 0.527121 34 1 0 -7.812954 -0.179755 -0.377212 35 1 0 -7.469981 -0.831722 1.221277 36 1 0 -7.541784 0.914102 0.983275 37 1 0 -5.806927 -1.740715 -1.044724 38 6 0 -3.233922 -2.035317 -1.809942 39 1 0 -2.599826 -1.579957 -2.573807 40 1 0 -2.603100 -2.740216 -1.260568 41 1 0 -4.025172 -2.604289 -2.299790 42 1 0 -0.889582 -0.067837 1.282149 43 1 0 0.889955 -0.071915 -1.281750 44 1 0 2.597885 -1.574086 2.576112 45 1 0 2.604867 -2.738749 1.266741 46 1 0 4.025169 -2.597202 2.307527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166347 0.0927800 0.0902181 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32672 -14.32671 -10.22546 -10.22510 -10.20353 Alpha occ. eigenvalues -- -10.20350 -10.18466 -10.18460 -10.18077 -10.18067 Alpha occ. eigenvalues -- -10.17865 -10.17863 -10.16876 -10.16876 -10.16694 Alpha occ. eigenvalues -- -10.16692 -10.16551 -10.16544 -10.16469 -10.16466 Alpha occ. eigenvalues -- -10.16154 -10.16152 -0.95886 -0.94048 -0.86236 Alpha occ. eigenvalues -- -0.85633 -0.78955 -0.78643 -0.78583 -0.77787 Alpha occ. eigenvalues -- -0.72638 -0.70453 -0.70360 -0.68839 -0.68144 Alpha occ. eigenvalues -- -0.68071 -0.64266 -0.59578 -0.58314 -0.57984 Alpha occ. eigenvalues -- -0.56474 -0.56430 -0.53308 -0.50091 -0.49515 Alpha occ. eigenvalues -- -0.49046 -0.46302 -0.44944 -0.44314 -0.43243 Alpha occ. eigenvalues -- -0.42585 -0.42551 -0.42309 -0.41723 -0.41594 Alpha occ. eigenvalues -- -0.41353 -0.41187 -0.40772 -0.40698 -0.40497 Alpha occ. eigenvalues -- -0.40391 -0.39981 -0.39753 -0.38064 -0.37106 Alpha occ. eigenvalues -- -0.37050 -0.35924 -0.35264 -0.34978 -0.34410 Alpha occ. eigenvalues -- -0.33939 -0.33652 -0.31268 -0.28752 -0.28548 Alpha occ. eigenvalues -- -0.24336 -0.24335 -0.22828 -0.21733 Alpha virt. eigenvalues -- -0.08106 -0.01191 -0.01143 -0.00943 -0.00220 Alpha virt. eigenvalues -- 0.00463 0.00532 0.01286 0.01544 0.01646 Alpha virt. eigenvalues -- 0.01924 0.02521 0.02859 0.03054 0.03558 Alpha virt. eigenvalues -- 0.04315 0.04449 0.04841 0.04956 0.05224 Alpha virt. eigenvalues -- 0.05589 0.05671 0.06224 0.06968 0.06996 Alpha virt. eigenvalues -- 0.07388 0.07405 0.07802 0.08012 0.08080 Alpha virt. eigenvalues -- 0.08282 0.08808 0.09032 0.09194 0.09582 Alpha virt. eigenvalues -- 0.10414 0.10658 0.11144 0.11268 0.11911 Alpha virt. eigenvalues -- 0.12171 0.12689 0.12948 0.13332 0.13436 Alpha virt. eigenvalues -- 0.13702 0.14119 0.14129 0.14594 0.14655 Alpha virt. eigenvalues -- 0.14804 0.15866 0.16185 0.16480 0.16646 Alpha virt. eigenvalues -- 0.16912 0.17043 0.17136 0.17211 0.17360 Alpha virt. eigenvalues -- 0.17760 0.17816 0.18287 0.18878 0.19004 Alpha virt. eigenvalues -- 0.19084 0.19584 0.19623 0.20142 0.20368 Alpha virt. eigenvalues -- 0.20587 0.20907 0.21023 0.21349 0.21612 Alpha virt. eigenvalues -- 0.21815 0.21886 0.22373 0.22444 0.22728 Alpha virt. eigenvalues -- 0.22958 0.23433 0.23501 0.23779 0.23850 Alpha virt. eigenvalues -- 0.24277 0.24347 0.24576 0.24653 0.25433 Alpha virt. eigenvalues -- 0.25614 0.25660 0.25925 0.26073 0.26442 Alpha virt. eigenvalues -- 0.26636 0.26690 0.27536 0.27693 0.27811 Alpha virt. eigenvalues -- 0.27984 0.28079 0.28461 0.28688 0.29040 Alpha virt. eigenvalues -- 0.29072 0.29122 0.30030 0.30311 0.31020 Alpha virt. eigenvalues -- 0.31214 0.31774 0.32212 0.32334 0.32829 Alpha virt. eigenvalues -- 0.32889 0.33262 0.33562 0.33884 0.34273 Alpha virt. eigenvalues -- 0.34769 0.35451 0.36380 0.36654 0.36966 Alpha virt. eigenvalues -- 0.37058 0.37643 0.38287 0.38992 0.39470 Alpha virt. eigenvalues -- 0.40466 0.41239 0.41424 0.42620 0.43435 Alpha virt. eigenvalues -- 0.43576 0.43701 0.44487 0.44821 0.45296 Alpha virt. eigenvalues -- 0.45985 0.46570 0.47371 0.48213 0.48568 Alpha virt. eigenvalues -- 0.49379 0.49671 0.50750 0.50838 0.51943 Alpha virt. eigenvalues -- 0.52094 0.53273 0.53367 0.53434 0.53847 Alpha virt. eigenvalues -- 0.54486 0.55170 0.55380 0.55575 0.56370 Alpha virt. eigenvalues -- 0.56879 0.57150 0.57535 0.58160 0.58257 Alpha virt. eigenvalues -- 0.58663 0.58943 0.60005 0.60208 0.60433 Alpha virt. eigenvalues -- 0.60505 0.60987 0.61197 0.61514 0.61903 Alpha virt. eigenvalues -- 0.62271 0.62641 0.62852 0.63104 0.63651 Alpha virt. eigenvalues -- 0.64154 0.65102 0.65354 0.65455 0.65789 Alpha virt. eigenvalues -- 0.65895 0.66673 0.66989 0.67171 0.67265 Alpha virt. eigenvalues -- 0.67460 0.67539 0.67799 0.68030 0.68122 Alpha virt. eigenvalues -- 0.68691 0.68908 0.69169 0.70465 0.70505 Alpha virt. eigenvalues -- 0.70840 0.70882 0.71168 0.72265 0.72403 Alpha virt. eigenvalues -- 0.72870 0.72935 0.73058 0.73412 0.74205 Alpha virt. eigenvalues -- 0.74564 0.74805 0.74935 0.76177 0.76569 Alpha virt. eigenvalues -- 0.76968 0.78166 0.79006 0.80017 0.80855 Alpha virt. eigenvalues -- 0.81450 0.81684 0.81946 0.82692 0.82871 Alpha virt. eigenvalues -- 0.83465 0.83591 0.83920 0.84198 0.84805 Alpha virt. eigenvalues -- 0.85013 0.85762 0.87300 0.87729 0.88046 Alpha virt. eigenvalues -- 0.88457 0.89347 0.89392 0.89444 0.89626 Alpha virt. eigenvalues -- 0.90836 0.91038 0.91577 0.91693 0.92076 Alpha virt. eigenvalues -- 0.93307 0.93575 0.93985 0.95129 0.95875 Alpha virt. eigenvalues -- 0.96270 0.97172 0.97840 0.98693 0.99042 Alpha virt. eigenvalues -- 0.99581 1.00316 1.00744 1.01078 1.01457 Alpha virt. eigenvalues -- 1.01929 1.03092 1.03133 1.04895 1.05816 Alpha virt. eigenvalues -- 1.06581 1.07265 1.07757 1.09253 1.09315 Alpha virt. eigenvalues -- 1.11334 1.11534 1.12322 1.12644 1.12919 Alpha virt. eigenvalues -- 1.14052 1.14765 1.15350 1.15746 1.16144 Alpha virt. eigenvalues -- 1.16483 1.16685 1.18299 1.18881 1.19451 Alpha virt. eigenvalues -- 1.21676 1.22053 1.22440 1.23095 1.23842 Alpha virt. eigenvalues -- 1.23967 1.24329 1.25288 1.25800 1.25883 Alpha virt. eigenvalues -- 1.27065 1.27459 1.28549 1.29659 1.29723 Alpha virt. eigenvalues -- 1.30506 1.30895 1.31570 1.32067 1.33432 Alpha virt. eigenvalues -- 1.33611 1.34341 1.35085 1.35418 1.36305 Alpha virt. eigenvalues -- 1.37283 1.37449 1.37645 1.38287 1.39699 Alpha virt. eigenvalues -- 1.40068 1.41759 1.42451 1.42885 1.43612 Alpha virt. eigenvalues -- 1.43795 1.44878 1.45303 1.46188 1.46401 Alpha virt. eigenvalues -- 1.47565 1.48658 1.49605 1.49896 1.50035 Alpha virt. eigenvalues -- 1.53055 1.53445 1.54236 1.55508 1.57199 Alpha virt. eigenvalues -- 1.57770 1.58202 1.61398 1.62786 1.63792 Alpha virt. eigenvalues -- 1.64007 1.65584 1.67356 1.68387 1.69117 Alpha virt. eigenvalues -- 1.70010 1.71052 1.73145 1.73591 1.75389 Alpha virt. eigenvalues -- 1.76055 1.76809 1.77221 1.78885 1.80587 Alpha virt. eigenvalues -- 1.81026 1.81141 1.81916 1.82782 1.82809 Alpha virt. eigenvalues -- 1.84065 1.84206 1.85040 1.87650 1.89452 Alpha virt. eigenvalues -- 1.90325 1.91481 1.91750 1.93338 1.93672 Alpha virt. eigenvalues -- 1.94365 1.94662 1.97337 1.97659 1.98561 Alpha virt. eigenvalues -- 1.98857 1.99273 2.00847 2.01136 2.01649 Alpha virt. eigenvalues -- 2.02733 2.03707 2.05735 2.06604 2.07674 Alpha virt. eigenvalues -- 2.12312 2.13194 2.18820 2.18975 2.20756 Alpha virt. eigenvalues -- 2.21308 2.21613 2.22584 2.23452 2.23880 Alpha virt. eigenvalues -- 2.24821 2.25229 2.26534 2.27490 2.28279 Alpha virt. eigenvalues -- 2.29065 2.30610 2.30869 2.33329 2.34241 Alpha virt. eigenvalues -- 2.35010 2.35262 2.35793 2.36032 2.36294 Alpha virt. eigenvalues -- 2.36439 2.36891 2.37282 2.37846 2.38045 Alpha virt. eigenvalues -- 2.38662 2.38738 2.39509 2.41604 2.44995 Alpha virt. eigenvalues -- 2.45489 2.47178 2.47341 2.47478 2.47982 Alpha virt. eigenvalues -- 2.59131 2.59979 2.60468 2.61011 2.62263 Alpha virt. eigenvalues -- 2.65847 2.67103 2.67401 2.67535 2.69296 Alpha virt. eigenvalues -- 2.69706 2.69832 2.70473 2.71100 2.72103 Alpha virt. eigenvalues -- 2.73468 2.74598 2.74834 2.76682 2.78501 Alpha virt. eigenvalues -- 2.78585 2.79538 2.80296 2.80518 2.81712 Alpha virt. eigenvalues -- 2.82900 2.83817 2.85479 2.88727 2.89558 Alpha virt. eigenvalues -- 2.89665 2.91698 2.92086 2.92365 2.92676 Alpha virt. eigenvalues -- 2.93155 2.94917 2.95164 2.98057 2.98498 Alpha virt. eigenvalues -- 2.99142 3.00929 3.02095 3.03490 3.07922 Alpha virt. eigenvalues -- 3.08271 3.09223 3.12743 3.13172 3.13389 Alpha virt. eigenvalues -- 3.13480 3.15125 3.15594 3.15961 3.17030 Alpha virt. eigenvalues -- 3.17633 3.18914 3.19974 3.20045 3.20259 Alpha virt. eigenvalues -- 3.21078 3.22368 3.23405 3.25309 3.25557 Alpha virt. eigenvalues -- 3.26399 3.27895 3.28763 3.29177 3.29789 Alpha virt. eigenvalues -- 3.30765 3.32192 3.32998 3.33896 3.34052 Alpha virt. eigenvalues -- 3.34708 3.35246 3.36508 3.36758 3.37907 Alpha virt. eigenvalues -- 3.38385 3.39718 3.40427 3.41977 3.42488 Alpha virt. eigenvalues -- 3.42578 3.43415 3.44514 3.45397 3.46654 Alpha virt. eigenvalues -- 3.46939 3.48634 3.48811 3.49519 3.49839 Alpha virt. eigenvalues -- 3.50189 3.50314 3.51083 3.51392 3.51960 Alpha virt. eigenvalues -- 3.53048 3.53443 3.54549 3.54999 3.56052 Alpha virt. eigenvalues -- 3.56764 3.57426 3.57679 3.58513 3.59607 Alpha virt. eigenvalues -- 3.61030 3.62980 3.63152 3.63436 3.64298 Alpha virt. eigenvalues -- 3.66164 3.67236 3.67507 3.67865 3.68101 Alpha virt. eigenvalues -- 3.69267 3.70128 3.70187 3.70885 3.71658 Alpha virt. eigenvalues -- 3.71981 3.72285 3.73523 3.75938 3.76193 Alpha virt. eigenvalues -- 3.76961 3.77228 3.78228 3.78699 3.79332 Alpha virt. eigenvalues -- 3.81272 3.81540 3.85672 3.85839 3.87069 Alpha virt. eigenvalues -- 3.88480 3.89581 3.90946 3.91618 3.92150 Alpha virt. eigenvalues -- 3.92932 3.93784 3.96750 3.97150 3.98504 Alpha virt. eigenvalues -- 3.99978 4.00537 4.01222 4.04388 4.05880 Alpha virt. eigenvalues -- 4.06906 4.07523 4.11509 4.11613 4.15469 Alpha virt. eigenvalues -- 4.15741 4.18148 4.18486 4.20634 4.20911 Alpha virt. eigenvalues -- 4.20994 4.22129 4.23555 4.23847 4.25129 Alpha virt. eigenvalues -- 4.27330 4.27944 4.30179 4.31331 4.31685 Alpha virt. eigenvalues -- 4.33081 4.34585 4.35809 4.36809 4.37411 Alpha virt. eigenvalues -- 4.38368 4.45479 4.46295 4.52366 4.63967 Alpha virt. eigenvalues -- 4.64182 4.66688 4.68440 4.71489 4.71576 Alpha virt. eigenvalues -- 4.87744 4.88072 4.89861 4.89922 5.05122 Alpha virt. eigenvalues -- 5.06551 5.10030 5.11962 5.15193 5.19399 Alpha virt. eigenvalues -- 5.24176 5.30915 5.33235 5.33346 5.51736 Alpha virt. eigenvalues -- 5.52547 5.63531 5.78367 23.64908 23.65044 Alpha virt. eigenvalues -- 23.93639 23.94349 23.94968 23.95305 23.98290 Alpha virt. eigenvalues -- 24.01615 24.01774 24.05590 24.16694 24.17084 Alpha virt. eigenvalues -- 24.17815 24.19050 24.19469 24.19706 24.20486 Alpha virt. eigenvalues -- 24.21091 24.33181 24.34139 35.73298 35.74881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.982140 0.232055 -0.152170 -0.326833 0.135891 -0.086621 2 C 0.232055 7.124232 0.844705 -1.239670 0.747872 0.054299 3 C -0.152170 0.844705 7.261685 0.503187 -1.150605 0.217920 4 C -0.326833 -1.239670 0.503187 7.147661 -1.379804 0.093449 5 C 0.135891 0.747872 -1.150605 -1.379804 8.692941 -0.317607 6 C -0.086621 0.054299 0.217920 0.093449 -0.317607 5.818945 7 C -0.230057 -1.371319 -0.819820 0.846802 -0.669534 -0.176954 8 H 0.011107 -0.044726 -0.019821 -0.012377 0.062895 -0.005218 9 C -0.028678 -0.027900 -0.061787 -0.018057 0.091531 -0.014443 10 H 0.000324 0.007071 0.004871 0.018033 0.005325 -0.111156 11 H 0.000838 0.003763 0.002590 -0.000499 0.005422 -0.085930 12 H -0.001676 -0.000965 0.001438 0.009610 -0.030821 0.039842 13 H -0.001619 -0.016959 -0.003902 -0.024166 0.308658 0.002395 14 C -0.047345 -0.309666 -0.336126 -0.087363 0.120141 -0.136926 15 H -0.000813 0.003389 -0.045722 0.001573 0.042589 -0.000842 16 H 0.001545 0.001724 0.031230 -0.053402 -0.029314 0.000096 17 H 0.000785 0.001222 0.020560 -0.047446 -0.035194 0.024878 18 N -0.129584 -0.228136 0.115253 0.129982 0.031862 -0.019592 19 C 0.050437 -0.008394 -0.033459 0.018821 -0.034208 -0.028596 20 C -0.079429 -0.120305 -0.084476 -0.086489 0.004452 0.015833 21 N -0.001079 0.000421 -0.019757 0.005489 0.003823 -0.000407 22 C -0.010955 0.003408 -0.090110 0.018957 -0.000639 0.001062 23 C -0.002267 -0.007650 0.003575 0.008037 -0.001180 0.000699 24 C 0.000328 -0.001586 0.004723 0.000284 -0.000119 0.000042 25 C -0.000099 0.000706 0.000989 -0.000685 -0.000077 0.000010 26 C 0.000086 -0.001319 -0.000709 0.005139 0.000874 -0.000071 27 C 0.001943 0.008158 0.018426 -0.009285 0.004880 -0.000592 28 C 0.001204 -0.000409 0.003556 0.002857 -0.001040 0.000030 29 H -0.000037 -0.000256 -0.000995 -0.001124 -0.000286 0.000001 30 H -0.000002 0.000014 -0.000023 -0.000068 -0.000003 0.000000 31 H -0.000050 -0.000016 -0.000404 0.000754 0.000092 0.000010 32 H 0.000000 0.000001 0.000008 -0.000006 0.000000 0.000000 33 C -0.000006 -0.000006 0.000039 0.000010 -0.000001 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 -0.000002 0.000001 0.000000 0.000000 38 C -0.001418 -0.002252 -0.010876 0.002044 0.000086 -0.000096 39 H 0.000003 -0.000067 0.000174 0.000051 0.000013 -0.000001 40 H -0.000043 0.000055 0.000076 0.000007 0.000002 0.000002 41 H 0.000001 0.000006 0.000006 0.000004 0.000000 0.000000 42 H -0.002319 0.001785 -0.015924 0.010466 0.001788 0.000135 43 H -0.009506 0.005896 -0.080158 0.077874 0.014948 0.006143 44 H 0.414579 -0.066529 -0.004321 0.010324 0.004076 -0.008851 45 H 0.400996 -0.013484 -0.007715 -0.004805 0.001609 -0.000664 46 H 0.407703 -0.087416 0.000445 -0.000711 -0.000577 0.036163 7 8 9 10 11 12 1 C -0.230057 0.011107 -0.028678 0.000324 0.000838 -0.001676 2 C -1.371319 -0.044726 -0.027900 0.007071 0.003763 -0.000965 3 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-0.000711 5 C 0.014948 0.004076 0.001609 -0.000577 6 C 0.006143 -0.008851 -0.000664 0.036163 7 C 0.006408 0.016136 -0.014624 0.006199 8 H -0.000002 0.000041 0.000421 0.004424 9 C 0.000502 0.000044 0.000448 0.000458 10 H -0.000001 0.000000 0.000000 0.000001 11 H 0.000000 -0.000003 0.000005 -0.000030 12 H 0.000002 0.000001 -0.000004 0.000008 13 H 0.000068 -0.000003 0.000000 0.000000 14 C -0.024914 0.001701 -0.001043 0.000413 15 H -0.003378 0.000005 -0.000010 -0.000001 16 H -0.000774 -0.000028 0.000008 0.000001 17 H 0.000555 0.000002 -0.000001 0.000000 18 N -0.032732 -0.000934 -0.002619 0.002284 19 C 0.444658 -0.002340 0.007327 -0.002150 20 C -0.107750 0.004856 -0.006581 0.000899 21 N 0.020061 0.000031 0.000100 -0.000006 22 C -0.015947 0.000163 0.000086 0.000005 23 C 0.001751 -0.000069 0.000060 0.000007 24 C 0.001038 -0.000002 0.000004 0.000001 25 C 0.000128 -0.000002 0.000002 0.000000 26 C 0.001769 0.000014 0.000001 0.000000 27 C 0.010403 0.000047 0.000003 0.000004 28 C 0.002315 0.000087 -0.000023 -0.000001 29 H -0.000101 0.000000 0.000000 0.000000 30 H 0.000004 0.000000 0.000000 0.000000 31 H -0.000016 0.000001 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.000011 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 38 C -0.002316 0.000002 -0.000040 0.000001 39 H 0.000055 0.000000 0.000000 0.000000 40 H -0.000012 0.000000 0.000000 0.000000 41 H 0.000005 0.000000 0.000000 0.000000 42 H 0.007325 0.000054 -0.000012 0.000005 43 H 0.572014 0.000016 -0.000249 0.000035 44 H 0.000016 0.546362 -0.036028 -0.024816 45 H -0.000249 -0.036028 0.573617 -0.029612 46 H 0.000035 -0.024816 -0.029612 0.573464 Mulliken charges: 1 1 C -0.529361 2 C 0.508249 3 C -0.096573 4 C 0.381376 5 C -0.630761 6 C 0.682617 7 C -0.532224 8 H 0.074756 9 C -0.422509 10 H 0.118591 11 H 0.124085 12 H 0.139518 13 H 0.073421 14 C -0.532085 15 H 0.142005 16 H 0.137187 17 H 0.123479 18 N -0.141594 19 C -0.115388 20 C -0.114388 21 N -0.141781 22 C -0.086466 23 C 0.546449 24 C -0.442079 25 C 0.611048 26 C -0.708574 27 C 0.384956 28 C -0.531736 29 H 0.137285 30 H 0.123455 31 H 0.142138 32 H 0.073183 33 C -0.416870 34 H 0.128235 35 H 0.139310 36 H 0.116045 37 H 0.074773 38 C -0.529568 39 H 0.145365 40 H 0.132749 41 H 0.112882 42 H 0.103913 43 H 0.103874 44 H 0.145384 45 H 0.132828 46 H 0.112801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138348 2 C 0.508249 3 C -0.096573 4 C 0.381376 5 C -0.557340 6 C 0.682617 7 C -0.457468 9 C -0.040315 14 C -0.129414 18 N -0.141594 19 C -0.011514 20 C -0.010475 21 N -0.141781 22 C -0.086466 23 C 0.546449 24 C -0.367306 25 C 0.611048 26 C -0.635392 27 C 0.384956 28 C -0.128859 33 C -0.033280 38 C -0.138571 Electronic spatial extent (au): = 11962.3917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0060 Y= 0.0659 Z= -0.0148 Tot= 0.0678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.8904 YY= -129.0989 ZZ= -135.3717 XY= 0.0313 XZ= -4.6158 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2300 YY= -0.9786 ZZ= -7.2514 XY= 0.0313 XZ= -4.6158 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5505 YYY= 3.3403 ZZZ= -0.1897 XYY= -0.0040 XXY= -10.8670 XXZ= -0.6300 XZZ= 0.0505 YZZ= -2.0693 YYZ= 0.1404 XYZ= -28.1718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13811.7477 YYYY= -1315.2755 ZZZZ= -868.1946 XXXY= 1.5778 XXXZ= -71.9603 YYYX= 1.8869 YYYZ= -0.1559 ZZZX= -1.5023 ZZZY= 0.3884 XXYY= -2601.2136 XXZZ= -2623.7446 YYZZ= -355.8163 XXYZ= -0.9188 YYXZ= -7.4409 ZZXY= -1.5645 N-N= 1.617740242337D+03 E-N=-5.292160526311D+03 KE= 8.823736842105D+02 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C20H24N2\ZDANOVSKAIA\23 -May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxcycle=100) FREQ Geom=Conne ctivity\\N,N'-dimesitylethanediimine\\0,1\C,-0.0055854717,-0.010408041 ,-0.0016816576\C,-0.0039790323,-0.0041743927,1.5042094091\C,1.21435971 79,-0.0009897031,2.2141392026\C,1.2162569842,0.0477503105,3.6217283593 \C,-0.0122143377,0.0551983421,4.2842871999\C,-1.2274415791,0.001240318 ,3.6097529967\C,-1.1973612906,-0.0230678832,2.2152938528\H,-2.13199250 68,-0.0416707233,1.6632742807\C,-2.5360792641,-0.0334621765,4.35768721 46\H,-2.4301855655,0.3722603072,5.3653117592\H,-3.3064787151,0.5422741 643,3.8400443172\H,-2.9075172295,-1.0588197483,4.4542680481\H,-0.01231 32204,0.1150284801,5.3682509245\C,2.4847981709,0.1592118402,4.43602437 46\H,2.9424777995,-0.8148279017,4.6284560334\H,3.2353754625,0.77571885 6,3.938479962\H,2.2674831522,0.6098453227,5.4055227832\N,2.3943367705, 0.0575804946,1.446216769\C,3.3406758727,-0.7756783855,1.6232752803\C,4 .5659567814,-0.669333119,0.8316238343\N,5.5164865396,-1.4963100656,1.0 156804628\C,6.7204298797,-1.4007285288,0.2898964827\C,7.1681076542,-2. 574703341,-0.3516449879\C,8.3683520157,-2.5443910794,-1.0494639992\C,9 .1644844456,-1.3993188336,-1.1018647527\C,8.723446896,-0.2707984419,-0 .4200775308\C,7.5121922379,-0.2367328982,0.2738998932\C,7.1390578782,1 .0195628466,1.0270407376\H,6.6407432036,0.795477172,1.9717136104\H,8.0 34771778,1.6017150216,1.2485277726\H,6.468757571,1.664977382,0.4530771 133\H,9.3446299642,0.6194306997,-0.4156968389\C,10.4613252644,-1.39403 45083,-1.8708829351\H,11.0551899014,-2.2862121592,-1.6575095584\H,10.2 802891154,-1.3771544896,-2.9501816437\H,11.0661907095,-0.5199227467,-1 .6245829782\H,8.6993471961,-3.4463203658,-1.5552075921\C,6.3408777623, -3.831911829,-0.2975734885\H,6.0421991458,-4.0581932108,0.7283444218\H ,5.4179564763,-3.731915661,-0.8762341824\H,6.8985800776,-4.6790489211, -0.698926344\H,4.5891575604,0.1318921241,0.086705426\H,3.2981870334,-1 .6061429725,2.3345883821\H,0.6556175116,0.7646538851,-0.3953913441\H,0 .3570721848,-0.9621303392,-0.4008866952\H,-1.0124715507,0.1535346793,- 0.3877835756\\Version=EM64L-G09RevD.01\State=1-A\HF=-886.3384792\RMSD= 6.115e-09\RMSF=1.926e-06\Dipole=0.0131511,0.0107301,0.0205612\Quadrupo le=4.0416274,-4.2413156,0.1996882,2.0186854,-4.5145268,1.9122348\PG=C0 1 [X(C20H24N2)]\\@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 1 days 5 hours 37 minutes 47.9 seconds. File lengths (MBytes): RWF= 320 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 11:18:11 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=100,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=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; 1/6=100,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" --------------------------- N,N'-dimesitylethanediimine --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0055854717,-0.010408041,-0.0016816576 C,0,-0.0039790323,-0.0041743927,1.5042094091 C,0,1.2143597179,-0.0009897031,2.2141392026 C,0,1.2162569842,0.0477503105,3.6217283593 C,0,-0.0122143377,0.0551983421,4.2842871999 C,0,-1.2274415791,0.001240318,3.6097529967 C,0,-1.1973612906,-0.0230678832,2.2152938528 H,0,-2.1319925068,-0.0416707233,1.6632742807 C,0,-2.5360792641,-0.0334621765,4.3576872146 H,0,-2.4301855655,0.3722603072,5.3653117592 H,0,-3.3064787151,0.5422741643,3.8400443172 H,0,-2.9075172295,-1.0588197483,4.4542680481 H,0,-0.0123132204,0.1150284801,5.3682509245 C,0,2.4847981709,0.1592118402,4.4360243746 H,0,2.9424777995,-0.8148279017,4.6284560334 H,0,3.2353754625,0.775718856,3.938479962 H,0,2.2674831522,0.6098453227,5.4055227832 N,0,2.3943367705,0.0575804946,1.446216769 C,0,3.3406758727,-0.7756783855,1.6232752803 C,0,4.5659567814,-0.669333119,0.8316238343 N,0,5.5164865396,-1.4963100656,1.0156804628 C,0,6.7204298797,-1.4007285288,0.2898964827 C,0,7.1681076542,-2.574703341,-0.3516449879 C,0,8.3683520157,-2.5443910794,-1.0494639992 C,0,9.1644844456,-1.3993188336,-1.1018647527 C,0,8.723446896,-0.2707984419,-0.4200775308 C,0,7.5121922379,-0.2367328982,0.2738998932 C,0,7.1390578782,1.0195628466,1.0270407376 H,0,6.6407432036,0.795477172,1.9717136104 H,0,8.034771778,1.6017150216,1.2485277726 H,0,6.468757571,1.664977382,0.4530771133 H,0,9.3446299642,0.6194306997,-0.4156968389 C,0,10.4613252644,-1.3940345083,-1.8708829351 H,0,11.0551899014,-2.2862121592,-1.6575095584 H,0,10.2802891154,-1.3771544896,-2.9501816437 H,0,11.0661907095,-0.5199227467,-1.6245829782 H,0,8.6993471961,-3.4463203658,-1.5552075921 C,0,6.3408777623,-3.831911829,-0.2975734885 H,0,6.0421991458,-4.0581932108,0.7283444218 H,0,5.4179564763,-3.731915661,-0.8762341824 H,0,6.8985800776,-4.6790489211,-0.698926344 H,0,4.5891575604,0.1318921241,0.086705426 H,0,3.2981870334,-1.6061429725,2.3345883821 H,0,0.6556175116,0.7646538851,-0.3953913441 H,0,0.3570721848,-0.9621303392,-0.4008866952 H,0,-1.0124715507,0.1535346793,-0.3877835756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 calculate D2E/DX2 analytically ! ! R2 R(1,44) 1.0922 calculate D2E/DX2 analytically ! ! R3 R(1,45) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,46) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4084 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.4091 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.5115 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3909 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.395 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.5077 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0914 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0922 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0948 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0933 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0913 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.091 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.2733 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.4626 calculate D2E/DX2 analytically ! ! R24 R(19,43) 1.0943 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.2733 calculate D2E/DX2 analytically ! ! R26 R(20,42) 1.0943 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.409 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.4107 calculate D2E/DX2 analytically ! ! R29 R(22,27) 1.4078 calculate D2E/DX2 analytically ! ! R30 R(23,24) 1.3887 calculate D2E/DX2 analytically ! ! R31 R(23,38) 1.5059 calculate D2E/DX2 analytically ! ! R32 R(24,25) 1.3956 calculate D2E/DX2 analytically ! ! R33 R(24,37) 1.0857 calculate D2E/DX2 analytically ! ! R34 R(25,26) 1.3903 calculate D2E/DX2 analytically ! ! R35 R(25,33) 1.5077 calculate D2E/DX2 analytically ! ! R36 R(26,27) 1.3964 calculate D2E/DX2 analytically ! ! R37 R(26,32) 1.0855 calculate D2E/DX2 analytically ! ! R38 R(27,28) 1.5115 calculate D2E/DX2 analytically ! ! R39 R(28,29) 1.0913 calculate D2E/DX2 analytically ! ! R40 R(28,30) 1.091 calculate D2E/DX2 analytically ! ! R41 R(28,31) 1.0933 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.0928 calculate D2E/DX2 analytically ! ! R43 R(33,35) 1.0945 calculate D2E/DX2 analytically ! ! R44 R(33,36) 1.0911 calculate D2E/DX2 analytically ! ! R45 R(38,39) 1.0922 calculate D2E/DX2 analytically ! ! R46 R(38,40) 1.0939 calculate D2E/DX2 analytically ! ! R47 R(38,41) 1.0908 calculate D2E/DX2 analytically ! ! A1 A(2,1,44) 110.909 calculate D2E/DX2 analytically ! ! A2 A(2,1,45) 111.6031 calculate D2E/DX2 analytically ! ! A3 A(2,1,46) 110.7525 calculate D2E/DX2 analytically ! ! A4 A(44,1,45) 106.5673 calculate D2E/DX2 analytically ! ! A5 A(44,1,46) 108.9397 calculate D2E/DX2 analytically ! ! A6 A(45,1,46) 107.9155 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.2909 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7206 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.9806 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.2918 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 116.6957 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 122.8261 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.2555 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 122.8257 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 118.8509 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.5849 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 118.3165 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 119.0959 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 117.814 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.2417 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.9442 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.9999 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.6516 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.3416 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 111.4218 calculate D2E/DX2 analytically ! ! A26 A(6,9,11) 111.4066 calculate D2E/DX2 analytically ! ! A27 A(6,9,12) 111.0874 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 108.0617 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 107.4355 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.2285 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 112.3622 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 111.9164 calculate D2E/DX2 analytically ! ! A33 A(4,14,17) 110.0005 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.1952 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.1563 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 107.987 calculate D2E/DX2 analytically ! ! A37 A(3,18,19) 121.2925 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 119.9849 calculate D2E/DX2 analytically ! ! A39 A(18,19,43) 123.9303 calculate D2E/DX2 analytically ! ! A40 A(20,19,43) 116.074 calculate D2E/DX2 analytically ! ! A41 A(19,20,21) 119.9937 calculate D2E/DX2 analytically ! ! A42 A(19,20,42) 116.0689 calculate D2E/DX2 analytically ! ! A43 A(21,20,42) 123.9265 calculate D2E/DX2 analytically ! ! A44 A(20,21,22) 121.288 calculate D2E/DX2 analytically ! ! A45 A(21,22,23) 116.6754 calculate D2E/DX2 analytically ! ! A46 A(21,22,27) 122.8521 calculate D2E/DX2 analytically ! ! A47 A(23,22,27) 120.2912 calculate D2E/DX2 analytically ! ! A48 A(22,23,24) 118.9877 calculate D2E/DX2 analytically ! ! A49 A(22,23,38) 120.2704 calculate D2E/DX2 analytically ! ! A50 A(24,23,38) 120.7332 calculate D2E/DX2 analytically ! ! A51 A(23,24,25) 121.993 calculate D2E/DX2 analytically ! ! A52 A(23,24,37) 118.648 calculate D2E/DX2 analytically ! ! A53 A(25,24,37) 119.3525 calculate D2E/DX2 analytically ! ! A54 A(24,25,26) 117.8149 calculate D2E/DX2 analytically ! ! A55 A(24,25,33) 120.8432 calculate D2E/DX2 analytically ! ! A56 A(26,25,33) 121.3416 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 122.5942 calculate D2E/DX2 analytically ! ! A58 A(25,26,32) 119.0861 calculate D2E/DX2 analytically ! ! A59 A(27,26,32) 118.3174 calculate D2E/DX2 analytically ! ! A60 A(22,27,26) 118.2492 calculate D2E/DX2 analytically ! ! A61 A(22,27,28) 122.8668 calculate D2E/DX2 analytically ! ! A62 A(26,27,28) 118.8182 calculate D2E/DX2 analytically ! ! A63 A(27,28,29) 111.9238 calculate D2E/DX2 analytically ! ! A64 A(27,28,30) 109.9974 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 112.3599 calculate D2E/DX2 analytically ! ! A66 A(29,28,30) 107.9823 calculate D2E/DX2 analytically ! ! A67 A(29,28,31) 107.2001 calculate D2E/DX2 analytically ! ! A68 A(30,28,31) 107.1537 calculate D2E/DX2 analytically ! ! A69 A(25,33,34) 111.4063 calculate D2E/DX2 analytically ! ! A70 A(25,33,35) 111.1463 calculate D2E/DX2 analytically ! ! A71 A(25,33,36) 111.3757 calculate D2E/DX2 analytically ! ! A72 A(34,33,35) 107.1588 calculate D2E/DX2 analytically ! ! A73 A(34,33,36) 107.9814 calculate D2E/DX2 analytically ! ! A74 A(35,33,36) 107.5733 calculate D2E/DX2 analytically ! ! A75 A(23,38,39) 110.9103 calculate D2E/DX2 analytically ! ! A76 A(23,38,40) 111.6014 calculate D2E/DX2 analytically ! ! A77 A(23,38,41) 110.7507 calculate D2E/DX2 analytically ! ! A78 A(39,38,40) 106.5648 calculate D2E/DX2 analytically ! ! A79 A(39,38,41) 108.9378 calculate D2E/DX2 analytically ! ! A80 A(40,38,41) 107.9224 calculate D2E/DX2 analytically ! ! D1 D(44,1,2,3) -49.5624 calculate D2E/DX2 analytically ! ! D2 D(44,1,2,7) 131.4737 calculate D2E/DX2 analytically ! ! D3 D(45,1,2,3) 69.0961 calculate D2E/DX2 analytically ! ! D4 D(45,1,2,7) -109.8679 calculate D2E/DX2 analytically ! ! D5 D(46,1,2,3) -170.6483 calculate D2E/DX2 analytically ! ! D6 D(46,1,2,7) 10.3877 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.9778 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,18) 2.8007 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -3.0403 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,18) -178.2175 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -179.0744 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.0459 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 1.9482 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.0232 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 1.728 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -175.2372 calculate D2E/DX2 analytically ! ! D17 D(18,3,4,5) 176.5997 calculate D2E/DX2 analytically ! ! D18 D(18,3,4,14) -0.3655 calculate D2E/DX2 analytically ! ! D19 D(2,3,18,19) -128.7016 calculate D2E/DX2 analytically ! ! D20 D(4,3,18,19) 56.2544 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.7473 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,13) -178.6629 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 177.8358 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,13) -1.5744 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,15) -85.5275 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,16) 35.1422 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,17) 155.1859 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,15) 97.5245 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,16) -141.8058 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,17) -21.7621 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) -1.8289 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,9) 178.0206 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,7) 177.5769 calculate D2E/DX2 analytically ! ! D34 D(13,5,6,9) -2.5736 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,2) 0.4439 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -178.5782 calculate D2E/DX2 analytically ! ! D37 D(9,6,7,2) -179.4061 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,8) 1.5719 calculate D2E/DX2 analytically ! ! D39 D(5,6,9,10) 22.3086 calculate D2E/DX2 analytically ! ! D40 D(5,6,9,11) 143.0747 calculate D2E/DX2 analytically ! ! D41 D(5,6,9,12) -97.4442 calculate D2E/DX2 analytically ! ! D42 D(7,6,9,10) -157.8466 calculate D2E/DX2 analytically ! ! D43 D(7,6,9,11) -37.0805 calculate D2E/DX2 analytically ! ! D44 D(7,6,9,12) 82.4006 calculate D2E/DX2 analytically ! ! D45 D(3,18,19,20) -178.567 calculate D2E/DX2 analytically ! ! D46 D(3,18,19,43) 2.6746 calculate D2E/DX2 analytically ! ! D47 D(18,19,20,21) 179.4652 calculate D2E/DX2 analytically ! ! D48 D(18,19,20,42) -1.683 calculate D2E/DX2 analytically ! ! D49 D(43,19,20,21) -1.6817 calculate D2E/DX2 analytically ! ! D50 D(43,19,20,42) 177.1702 calculate D2E/DX2 analytically ! ! D51 D(19,20,21,22) -178.5448 calculate D2E/DX2 analytically ! ! D52 D(42,20,21,22) 2.6982 calculate D2E/DX2 analytically ! ! D53 D(20,21,22,23) -128.8001 calculate D2E/DX2 analytically ! ! D54 D(20,21,22,27) 56.0889 calculate D2E/DX2 analytically ! ! D55 D(21,22,23,24) -178.2325 calculate D2E/DX2 analytically ! ! D56 D(21,22,23,38) 2.8354 calculate D2E/DX2 analytically ! ! D57 D(27,22,23,24) -2.9887 calculate D2E/DX2 analytically ! ! D58 D(27,22,23,38) 178.0792 calculate D2E/DX2 analytically ! ! D59 D(21,22,27,26) 176.6346 calculate D2E/DX2 analytically ! ! D60 D(21,22,27,28) -0.3777 calculate D2E/DX2 analytically ! ! D61 D(23,22,27,26) 1.6943 calculate D2E/DX2 analytically ! ! D62 D(23,22,27,28) -175.3179 calculate D2E/DX2 analytically ! ! D63 D(22,23,24,25) 1.9537 calculate D2E/DX2 analytically ! ! D64 D(22,23,24,37) -178.9768 calculate D2E/DX2 analytically ! ! D65 D(38,23,24,25) -179.1193 calculate D2E/DX2 analytically ! ! D66 D(38,23,24,37) -0.0498 calculate D2E/DX2 analytically ! ! D67 D(22,23,38,39) -49.7354 calculate D2E/DX2 analytically ! ! D68 D(22,23,38,40) 68.9196 calculate D2E/DX2 analytically ! ! D69 D(22,23,38,41) -170.8185 calculate D2E/DX2 analytically ! ! D70 D(24,23,38,39) 131.3513 calculate D2E/DX2 analytically ! ! D71 D(24,23,38,40) -109.9936 calculate D2E/DX2 analytically ! ! D72 D(24,23,38,41) 10.2683 calculate D2E/DX2 analytically ! ! D73 D(23,24,25,26) 0.3651 calculate D2E/DX2 analytically ! ! D74 D(23,24,25,33) -179.8176 calculate D2E/DX2 analytically ! ! D75 D(37,24,25,26) -178.6981 calculate D2E/DX2 analytically ! ! D76 D(37,24,25,33) 1.1192 calculate D2E/DX2 analytically ! ! D77 D(24,25,26,27) -1.7306 calculate D2E/DX2 analytically ! ! D78 D(24,25,26,32) 177.7047 calculate D2E/DX2 analytically ! ! D79 D(33,25,26,27) 178.4531 calculate D2E/DX2 analytically ! ! D80 D(33,25,26,32) -2.1116 calculate D2E/DX2 analytically ! ! D81 D(24,25,33,34) -46.0966 calculate D2E/DX2 analytically ! ! D82 D(24,25,33,35) 73.3356 calculate D2E/DX2 analytically ! ! D83 D(24,25,33,36) -166.7283 calculate D2E/DX2 analytically ! ! D84 D(26,25,33,34) 133.7141 calculate D2E/DX2 analytically ! ! D85 D(26,25,33,35) -106.8536 calculate D2E/DX2 analytically ! ! D86 D(26,25,33,36) 13.0824 calculate D2E/DX2 analytically ! ! D87 D(25,26,27,22) 0.7038 calculate D2E/DX2 analytically ! ! D88 D(25,26,27,28) 177.8397 calculate D2E/DX2 analytically ! ! D89 D(32,26,27,22) -178.7357 calculate D2E/DX2 analytically ! ! D90 D(32,26,27,28) -1.5998 calculate D2E/DX2 analytically ! ! D91 D(22,27,28,29) 34.9027 calculate D2E/DX2 analytically ! ! D92 D(22,27,28,30) 154.9432 calculate D2E/DX2 analytically ! ! D93 D(22,27,28,31) -85.7769 calculate D2E/DX2 analytically ! ! D94 D(26,27,28,29) -142.0933 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,30) -22.0528 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 97.227 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 -0.005585 -0.010408 -0.001682 2 6 0 -0.003979 -0.004174 1.504209 3 6 0 1.214360 -0.000990 2.214139 4 6 0 1.216257 0.047750 3.621728 5 6 0 -0.012214 0.055198 4.284287 6 6 0 -1.227442 0.001240 3.609753 7 6 0 -1.197361 -0.023068 2.215294 8 1 0 -2.131993 -0.041671 1.663274 9 6 0 -2.536079 -0.033462 4.357687 10 1 0 -2.430186 0.372260 5.365312 11 1 0 -3.306479 0.542274 3.840044 12 1 0 -2.907517 -1.058820 4.454268 13 1 0 -0.012313 0.115028 5.368251 14 6 0 2.484798 0.159212 4.436024 15 1 0 2.942478 -0.814828 4.628456 16 1 0 3.235375 0.775719 3.938480 17 1 0 2.267483 0.609845 5.405523 18 7 0 2.394337 0.057580 1.446217 19 6 0 3.340676 -0.775678 1.623275 20 6 0 4.565957 -0.669333 0.831624 21 7 0 5.516487 -1.496310 1.015680 22 6 0 6.720430 -1.400729 0.289896 23 6 0 7.168108 -2.574703 -0.351645 24 6 0 8.368352 -2.544391 -1.049464 25 6 0 9.164484 -1.399319 -1.101865 26 6 0 8.723447 -0.270798 -0.420078 27 6 0 7.512192 -0.236733 0.273900 28 6 0 7.139058 1.019563 1.027041 29 1 0 6.640743 0.795477 1.971714 30 1 0 8.034772 1.601715 1.248528 31 1 0 6.468758 1.664977 0.453077 32 1 0 9.344630 0.619431 -0.415697 33 6 0 10.461325 -1.394035 -1.870883 34 1 0 11.055190 -2.286212 -1.657510 35 1 0 10.280289 -1.377154 -2.950182 36 1 0 11.066191 -0.519923 -1.624583 37 1 0 8.699347 -3.446320 -1.555208 38 6 0 6.340878 -3.831912 -0.297573 39 1 0 6.042199 -4.058193 0.728344 40 1 0 5.417956 -3.731916 -0.876234 41 1 0 6.898580 -4.679049 -0.698926 42 1 0 4.589158 0.131892 0.086705 43 1 0 3.298187 -1.606143 2.334588 44 1 0 0.655618 0.764654 -0.395391 45 1 0 0.357072 -0.962130 -0.400887 46 1 0 -1.012472 0.153535 -0.387784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505905 0.000000 3 C 2.529470 1.410092 0.000000 4 C 3.824315 2.444496 1.408434 0.000000 5 C 4.286476 2.780724 2.406897 1.395773 0.000000 6 C 3.812549 2.435201 2.812496 2.444170 1.390930 7 C 2.517036 1.389302 2.411822 2.794392 2.385672 8 H 2.700863 2.134279 3.391634 3.879989 3.372321 9 C 5.040638 3.815066 4.319913 3.824691 2.526488 10 H 5.901673 4.575619 4.832382 4.054865 2.667532 11 H 5.095117 4.081818 4.834944 4.554926 3.359579 12 H 5.419950 4.271494 4.809059 4.350073 3.106881 13 H 5.371402 3.865889 3.386238 2.136411 1.085614 14 C 5.091563 3.849188 2.564459 1.511522 2.503780 15 H 5.547643 4.370319 3.078579 2.176552 3.099291 16 H 5.162044 4.126418 2.767875 2.169587 3.344484 17 H 5.898255 4.555964 3.415716 2.145449 2.600351 18 N 2.803687 2.399812 1.409071 2.474029 3.721040 19 C 3.797840 3.434547 2.338906 3.030677 4.360414 20 C 4.693355 4.666811 3.686629 4.418074 5.779747 21 N 5.808288 5.739396 4.709626 5.259998 6.607382 22 C 6.874394 6.974424 5.998232 6.595083 7.962624 23 C 7.626268 7.841597 6.975268 7.621646 8.942330 24 C 8.811455 9.114268 8.264357 8.927021 10.268430 25 C 9.339682 9.633212 8.726723 9.358454 10.739556 26 C 8.742932 8.941025 7.962304 8.532032 9.927190 27 C 7.526231 7.619749 6.594149 7.136364 8.531420 28 C 7.291436 7.231784 6.128032 6.538837 7.917092 29 H 6.979787 6.708974 5.489879 5.718977 7.082221 30 H 8.295138 8.201571 7.072417 7.385055 8.738509 31 H 6.703047 6.766629 5.786664 6.343858 7.698867 32 H 9.380546 9.564069 8.567512 9.093848 10.486121 33 C 10.722153 11.083571 10.204624 10.849830 12.234436 34 H 11.413229 11.726439 10.819143 11.407118 12.777895 35 H 10.787069 11.291273 10.524026 11.286143 12.661943 36 H 11.201680 11.515381 10.586012 11.174401 12.568873 37 H 9.486558 9.846638 9.061088 9.747094 11.056746 38 C 7.414111 7.625956 6.875017 7.528243 8.744418 39 H 7.313905 7.320745 6.478929 6.965641 8.137607 40 H 6.635455 6.997139 6.414082 7.223006 8.394044 41 H 8.363603 8.622852 7.917105 8.561512 9.747030 42 H 4.597796 4.808819 3.991603 4.886709 6.228820 43 H 4.349648 3.762995 2.633128 2.954069 4.185706 44 H 1.092208 2.152823 2.776338 4.118922 4.780033 45 H 1.093920 2.162736 2.914977 4.235503 4.808553 46 H 1.090766 2.149783 3.428215 4.588530 4.778957 6 7 8 9 10 6 C 0.000000 7 C 1.394995 0.000000 8 H 2.146819 1.085637 0.000000 9 C 1.507694 2.526286 2.724558 0.000000 10 H 2.160147 3.405694 3.737023 1.091390 0.000000 11 H 2.160590 2.721728 2.541405 1.092219 1.767268 12 H 2.158608 3.001736 3.070127 1.094830 1.762338 13 H 2.140514 3.371135 4.271352 2.722624 2.431519 14 C 3.806364 4.303855 5.389179 5.025184 5.006599 15 H 4.369434 4.856800 5.927927 5.540617 5.551364 16 H 4.541433 4.822508 5.886708 5.842961 5.856382 17 H 3.976140 4.752188 5.812425 4.958429 4.703845 18 N 4.219164 3.674000 4.532618 5.726600 6.223692 19 C 5.041567 4.637962 5.521817 6.524120 6.973051 20 C 6.459964 5.962217 6.778505 7.954645 8.401503 21 N 7.379189 6.977483 7.812463 8.840404 9.249889 22 C 8.726719 8.264171 9.060827 10.202906 10.613062 23 C 9.633971 9.114883 9.847234 11.081830 11.554022 24 C 10.966668 10.417225 11.130130 12.427738 12.894364 25 C 11.495783 10.966561 11.708954 12.983661 13.394000 26 C 10.739354 10.267862 11.055922 12.233572 12.581247 27 C 9.357657 8.925861 9.745702 10.848336 11.186788 28 C 8.815083 8.484981 9.353255 10.286416 10.526634 29 H 8.076033 7.884493 8.817984 9.518092 9.694193 30 H 9.691517 9.423738 10.307077 11.139280 11.312595 31 H 8.483166 8.045140 8.851561 9.960811 10.246578 32 H 11.329391 10.884323 11.682125 12.820402 13.119735 33 C 12.985046 12.429858 13.149555 14.476836 14.888699 34 H 13.558744 13.047814 13.782864 15.032634 15.435117 35 H 13.317679 12.659074 13.309103 14.814512 15.289344 36 H 13.371734 12.860258 13.609951 14.867614 15.225203 37 H 11.709126 11.130147 11.801194 13.147043 13.650701 38 C 9.340220 8.811745 9.486853 10.719144 11.254994 39 H 8.810743 8.420480 9.155542 10.146795 10.625991 40 H 8.844312 8.189965 8.778880 10.214655 10.834874 41 H 10.319983 9.783410 10.422884 11.668917 12.219516 42 H 6.801600 6.167552 6.905762 8.308888 8.785934 43 H 4.969008 4.767632 5.690790 6.372199 6.775959 44 H 4.491090 3.296925 3.557954 5.780629 6.546896 45 H 4.418597 3.184730 3.362060 5.645952 6.542052 46 H 4.006208 2.615604 2.344839 4.987569 5.929238 11 12 13 14 15 11 H 0.000000 12 H 1.760665 0.000000 13 H 3.656430 3.255072 0.000000 14 C 5.834451 5.528200 2.665814 0.000000 15 H 6.443041 5.857671 3.184764 1.093277 0.000000 16 H 6.546758 6.431695 3.609465 1.091328 1.758322 17 H 5.790021 5.519960 2.333175 1.090974 1.757596 18 N 6.201986 6.197127 4.601914 2.992902 3.344877 19 C 7.129918 6.865465 5.104972 3.085142 3.031700 20 C 8.514331 8.314329 6.492824 4.243750 4.131923 21 N 9.485651 9.109288 7.218650 4.861136 4.487994 22 C 10.812849 10.495535 8.568374 6.128978 5.782672 23 C 11.704818 11.265563 9.566102 7.233910 6.764208 24 C 13.028295 12.635000 10.885547 8.486239 8.041783 25 C 13.554231 13.293599 11.330016 8.815636 8.478890 26 C 12.787839 12.635646 10.486521 7.917536 7.694366 27 C 11.417875 11.257071 9.093642 6.538711 6.338663 28 C 10.828205 10.816618 8.414654 5.832967 5.826360 29 H 10.124327 10.038465 7.500842 4.873350 4.829962 30 H 11.681709 11.708497 9.161765 6.560728 6.572294 31 H 10.406116 10.551925 8.280432 5.831220 6.001489 32 H 13.347953 13.290906 11.011851 8.414766 8.275755 33 C 15.030516 14.793440 12.821054 10.286624 9.955398 34 H 15.635887 15.291092 13.327299 10.796429 10.367952 35 H 15.309854 15.127639 13.317680 10.848324 10.563874 36 H 15.413113 15.248192 13.116255 10.527701 10.255836 37 H 13.753454 13.286582 11.683771 9.354964 8.848954 38 C 11.372109 10.761173 9.383120 7.294201 6.702066 39 H 10.874040 10.147718 8.694920 6.647443 5.944625 40 H 10.799433 10.240762 9.125810 7.208632 6.703656 41 H 12.329140 11.654227 10.370837 8.322137 7.678799 42 H 8.751973 8.757484 7.004894 4.831734 4.922939 43 H 7.106596 6.580530 4.808841 2.862536 2.452455 44 H 5.804014 6.288098 5.838469 5.201446 5.741388 45 H 5.802614 5.851446 5.880448 5.401883 5.656882 46 H 4.825776 5.339145 5.842408 5.958192 6.460806 16 17 18 19 20 16 H 0.000000 17 H 1.765374 0.000000 18 N 2.726618 3.999649 0.000000 19 C 2.788924 4.168551 1.273274 0.000000 20 C 3.675755 5.276346 2.371089 1.462646 0.000000 21 N 4.348372 5.853429 3.513937 2.371209 1.273293 22 C 5.494969 7.073950 4.709440 3.686641 2.338838 23 C 6.715421 8.203807 5.740219 4.667551 3.435368 24 C 7.889877 9.425320 6.977645 5.962332 4.638162 25 C 8.080235 9.692856 7.379036 6.460036 5.041598 26 C 7.085983 8.740287 6.606703 5.779656 4.360081 27 C 5.722357 7.386286 5.258649 4.417332 3.029604 28 C 4.875928 6.562866 4.859372 4.243359 3.084057 29 H 3.932568 5.563354 4.341959 3.671564 2.783920 30 H 5.563481 7.178163 5.851319 5.275128 4.167031 31 H 4.836690 6.579569 4.491209 4.136552 3.035285 32 H 7.503751 9.163662 7.217269 6.492396 5.104159 33 C 9.522126 11.140048 8.842321 7.955825 6.525650 34 H 10.091582 11.640334 9.494043 8.518156 7.135841 35 H 10.085600 11.746107 9.141938 8.332857 6.888879 36 H 9.692679 11.318835 9.217612 8.384365 6.950418 37 H 8.823900 10.308886 7.812748 6.778675 5.522096 38 C 6.987028 8.297413 5.808971 4.693765 3.798333 39 H 6.445924 7.610195 5.546335 4.344425 3.697882 40 H 6.947223 8.260559 5.375531 4.393402 3.608614 41 H 8.042332 9.310411 6.879354 5.769541 4.884827 42 H 4.133208 5.823094 2.582834 2.177943 1.094259 43 H 2.872225 3.924741 2.091441 1.094277 2.178016 44 H 5.043581 6.022681 2.629566 3.695562 4.341962 45 H 5.489522 6.311511 2.932925 3.610247 4.395398 46 H 6.094906 6.672984 3.870285 4.884433 5.769136 21 22 23 24 25 21 N 0.000000 22 C 1.409034 0.000000 23 C 2.400076 1.410747 0.000000 24 C 3.673749 2.411949 1.388689 0.000000 25 C 4.219158 2.812544 2.435134 1.395623 0.000000 26 C 3.721273 2.406841 2.780601 2.385675 1.390290 27 C 2.473785 1.407846 2.444546 2.794564 2.444259 28 C 2.993741 2.564457 3.849723 4.304045 3.805993 29 H 2.725847 2.767341 4.127254 4.823574 4.542387 30 H 3.999217 3.414841 4.555670 4.752077 3.975777 31 H 3.349191 3.080344 4.371677 4.856426 4.367459 32 H 4.602161 3.386050 3.865727 3.371134 2.139773 33 C 5.726617 4.320105 3.814098 2.525586 1.507718 34 H 6.200575 4.833903 4.110708 2.766853 2.161039 35 H 6.199683 4.813653 4.227551 2.937801 2.159117 36 H 6.222824 4.829771 4.586670 3.421632 2.159412 37 H 4.532395 3.391898 2.133770 1.085731 2.147577 38 C 2.803443 2.529789 1.505924 2.516684 3.812761 39 H 2.631004 2.777472 2.152856 3.295935 4.490873 40 H 2.930355 2.913886 2.162721 3.185131 4.419094 41 H 3.870386 3.428833 2.149772 2.615315 4.006658 42 H 2.091405 2.632971 3.764146 4.768195 4.968996 43 H 2.583106 3.991830 4.809391 6.167552 6.801870 44 H 5.543566 6.476145 7.318862 8.418068 8.808104 45 H 5.376948 6.415752 6.999501 8.191752 8.846073 46 H 6.878880 7.916612 8.623599 9.783480 10.319482 26 27 28 29 30 26 C 0.000000 27 C 1.396389 0.000000 28 C 2.503891 1.511532 0.000000 29 H 3.345932 2.169666 1.091301 0.000000 30 H 2.600927 2.145432 1.090991 1.765314 0.000000 31 H 3.097297 2.176548 1.093296 1.758370 1.757596 32 H 1.085539 2.136911 2.665735 3.611333 2.334578 33 C 2.527195 3.825811 5.026020 5.844344 4.959173 34 H 3.321168 4.525875 5.785417 6.492720 5.716988 35 H 3.170049 4.399730 5.606236 6.495512 5.616509 36 H 2.646005 4.039225 4.982318 5.852197 4.684614 37 H 3.372394 3.880261 5.389492 5.888113 5.812508 38 C 4.286394 3.824117 5.092004 5.162588 5.897797 39 H 4.780410 4.119582 5.203453 5.046022 6.022914 40 H 4.807669 4.233785 5.400111 5.486647 6.309513 41 H 4.779181 4.588800 5.959108 6.096658 6.673193 42 H 4.184655 2.952128 2.859053 2.864019 3.922049 43 H 6.229348 4.886672 4.832836 4.131845 5.822810 44 H 8.134042 6.961562 6.642536 6.436293 7.606251 45 H 8.394911 7.223384 7.208427 6.942834 8.260808 46 H 9.745215 8.559207 8.318604 8.034365 9.307382 31 32 33 34 35 31 H 0.000000 32 H 3.180971 0.000000 33 C 5.540662 2.723714 0.000000 34 H 6.411071 3.593171 1.092787 0.000000 35 H 5.946807 3.359378 1.094507 1.760073 0.000000 36 H 5.497895 2.392343 1.091145 1.766631 1.763434 37 H 5.927403 4.271441 2.723251 2.627986 2.954112 38 C 5.549380 5.371306 5.039508 5.144254 5.346132 39 H 5.745642 5.839096 5.777750 5.827718 6.219399 40 H 5.656651 5.879207 5.647175 5.871869 5.786919 41 H 6.462084 5.842710 4.985775 4.891008 5.235133 42 H 2.453054 4.806727 6.375183 7.120329 6.624869 43 H 4.928776 7.005478 8.309123 8.750453 8.759622 44 H 5.943322 8.690250 10.148345 10.911088 10.185706 45 H 6.706985 9.125664 10.219753 10.852742 10.253847 46 H 7.678561 10.367613 11.672299 12.377117 11.680554 36 37 38 39 40 36 H 0.000000 37 H 3.764381 0.000000 38 C 5.921048 2.700500 0.000000 39 H 6.579978 3.556604 1.092209 0.000000 40 H 6.540602 3.363048 1.093906 1.752372 0.000000 41 H 5.960214 2.344269 1.090760 1.776500 1.766563 42 H 6.730923 5.691497 4.350625 4.481054 4.067330 43 H 8.786171 6.905744 4.597857 4.015243 4.395647 44 H 10.561301 9.153090 7.311646 7.316960 6.567360 45 H 10.787873 8.780502 6.637187 6.571258 5.788801 46 H 12.160481 10.423112 8.364429 8.291729 7.528991 41 42 43 44 45 41 H 0.000000 42 H 5.394053 0.000000 43 H 5.622081 3.120953 0.000000 44 H 8.288583 4.013171 4.478464 0.000000 45 H 7.529651 4.398315 4.067890 1.752411 0.000000 46 H 9.275528 5.621731 5.393473 1.776526 1.766502 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.233777 -2.031010 1.814680 2 6 0 3.815736 -0.984336 0.901693 3 6 0 2.982672 -0.009504 0.315122 4 6 0 3.532804 0.994918 -0.504743 5 6 0 4.907574 0.972444 -0.744918 6 6 0 5.743782 -0.007324 -0.220042 7 6 0 5.173357 -0.975264 0.606831 8 1 0 5.807110 -1.737979 1.048680 9 6 0 7.218085 -0.027848 -0.534928 10 1 0 7.573176 0.956443 -0.845110 11 1 0 7.806084 -0.342917 0.329902 12 1 0 7.437452 -0.727058 -1.348338 13 1 0 5.336030 1.758783 -1.358639 14 6 0 2.710902 2.127220 -1.076641 15 1 0 2.221015 1.853050 -2.014776 16 1 0 1.929458 2.451846 -0.387467 17 1 0 3.352047 2.984499 -1.286948 18 7 0 1.621289 -0.039252 0.677384 19 6 0 0.702389 -0.045899 -0.203982 20 6 0 -0.702117 -0.045312 0.204303 21 7 0 -1.621168 -0.041665 -0.676951 22 6 0 -2.982425 -0.010423 -0.314486 23 6 0 -3.816178 -0.986512 -0.899561 24 6 0 -5.173174 -0.976795 -0.604730 25 6 0 -5.743542 -0.006848 0.220889 26 6 0 -4.907169 0.972269 0.745022 27 6 0 -3.531861 0.994421 0.504316 28 6 0 -2.710231 2.126931 1.076222 29 1 0 -1.925647 2.448479 0.389219 30 1 0 -3.350787 2.985838 1.281717 31 1 0 -2.224473 1.854526 2.017036 32 1 0 -5.335179 1.758460 1.359113 33 6 0 -7.219740 -0.023346 0.527121 34 1 0 -7.812954 -0.179755 -0.377212 35 1 0 -7.469981 -0.831722 1.221277 36 1 0 -7.541784 0.914102 0.983275 37 1 0 -5.806927 -1.740715 -1.044724 38 6 0 -3.233922 -2.035317 -1.809942 39 1 0 -2.599826 -1.579957 -2.573807 40 1 0 -2.603100 -2.740216 -1.260568 41 1 0 -4.025172 -2.604289 -2.299790 42 1 0 -0.889582 -0.067837 1.282149 43 1 0 0.889955 -0.071915 -1.281750 44 1 0 2.597885 -1.574086 2.576112 45 1 0 2.604867 -2.738749 1.266741 46 1 0 4.025169 -2.597202 2.307527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166347 0.0927800 0.0902181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7402423373 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.44D-07 NBFU= 734 Initial guess from the checkpoint file: "/scratch/webmo-13362/124550/Gau-24985.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -886.338479206 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 734 NBasis= 738 NAE= 79 NBE= 79 NFC= 0 NFV= 0 NROrb= 734 NOA= 79 NOB= 79 NVA= 655 NVB= 655 **** Warning!!: The largest alpha MO coefficient is 0.19410928D+03 PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 3 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. 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=1111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.17D-14 1.00D-09 XBig12= 5.90D+02 1.65D+01. AX will form 48 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.17D-14 1.00D-09 XBig12= 8.70D+01 1.83D+00. 138 vectors produced by pass 2 Test12= 5.17D-14 1.00D-09 XBig12= 1.43D+00 1.30D-01. 138 vectors produced by pass 3 Test12= 5.17D-14 1.00D-09 XBig12= 7.12D-03 8.42D-03. 138 vectors produced by pass 4 Test12= 5.17D-14 1.00D-09 XBig12= 1.67D-05 4.11D-04. 138 vectors produced by pass 5 Test12= 5.17D-14 1.00D-09 XBig12= 2.42D-08 1.03D-05. 104 vectors produced by pass 6 Test12= 5.17D-14 1.00D-09 XBig12= 3.77D-11 5.58D-07. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 63 vectors produced by pass 7 Test12= 5.17D-14 1.00D-09 XBig12= 1.64D-12 8.64D-08. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 9 vectors produced by pass 8 Test12= 5.17D-14 1.00D-09 XBig12= 2.98D-14 1.10D-08. 9 vectors produced by pass 9 Test12= 5.17D-14 1.00D-09 XBig12= 6.23D-14 1.32D-08. 9 vectors produced by pass 10 Test12= 5.17D-14 1.00D-09 XBig12= 4.34D-14 1.25D-08. 9 vectors produced by pass 11 Test12= 5.17D-14 1.00D-09 XBig12= 7.17D-14 1.89D-08. 8 vectors produced by pass 12 Test12= 5.17D-14 1.00D-09 XBig12= 3.97D-14 1.16D-08. 8 vectors produced by pass 13 Test12= 5.17D-14 1.00D-09 XBig12= 7.92D-14 1.55D-08. 8 vectors produced by pass 14 Test12= 5.17D-14 1.00D-09 XBig12= 5.86D-14 1.37D-08. 8 vectors produced by pass 15 Test12= 5.17D-14 1.00D-09 XBig12= 8.43D-14 1.57D-08. 8 vectors produced by pass 16 Test12= 5.17D-14 1.00D-09 XBig12= 5.61D-14 1.34D-08. 7 vectors produced by pass 17 Test12= 5.17D-14 1.00D-09 XBig12= 3.40D-14 1.01D-08. 6 vectors produced by pass 18 Test12= 5.17D-14 1.00D-09 XBig12= 2.54D-14 9.07D-09. 6 vectors produced by pass 19 Test12= 5.17D-14 1.00D-09 XBig12= 3.59D-14 9.23D-09. 6 vectors produced by pass 20 Test12= 5.17D-14 1.00D-09 XBig12= 7.27D-14 1.69D-08. 5 vectors produced by pass 21 Test12= 5.17D-14 1.00D-09 XBig12= 1.61D-14 7.78D-09. 5 vectors produced by pass 22 Test12= 5.17D-14 1.00D-09 XBig12= 3.16D-14 9.47D-09. 5 vectors produced by pass 23 Test12= 5.17D-14 1.00D-09 XBig12= 3.28D-14 1.06D-08. 5 vectors produced by pass 24 Test12= 5.17D-14 1.00D-09 XBig12= 6.03D-14 1.35D-08. 5 vectors produced by pass 25 Test12= 5.17D-14 1.00D-09 XBig12= 8.11D-14 1.53D-08. 5 vectors produced by pass 26 Test12= 5.17D-14 1.00D-09 XBig12= 3.04D-14 1.18D-08. 5 vectors produced by pass 27 Test12= 5.17D-14 1.00D-09 XBig12= 5.15D-14 1.37D-08. 5 vectors produced by pass 28 Test12= 5.17D-14 1.00D-09 XBig12= 5.54D-14 1.24D-08. 5 vectors produced by pass 29 Test12= 5.17D-14 1.00D-09 XBig12= 3.30D-14 9.60D-09. 5 vectors produced by pass 30 Test12= 5.17D-14 1.00D-09 XBig12= 4.25D-14 1.23D-08. 5 vectors produced by pass 31 Test12= 5.17D-14 1.00D-09 XBig12= 6.64D-14 1.31D-08. 5 vectors produced by pass 32 Test12= 5.17D-14 1.00D-09 XBig12= 8.15D-14 1.69D-08. 5 vectors produced by pass 33 Test12= 5.17D-14 1.00D-09 XBig12= 2.92D-14 1.23D-08. 5 vectors produced by pass 34 Test12= 5.17D-14 1.00D-09 XBig12= 4.66D-14 1.09D-08. 5 vectors produced by pass 35 Test12= 5.17D-14 1.00D-09 XBig12= 3.44D-14 9.50D-09. 5 vectors produced by pass 36 Test12= 5.17D-14 1.00D-09 XBig12= 5.18D-14 1.03D-08. 5 vectors produced by pass 37 Test12= 5.17D-14 1.00D-09 XBig12= 3.61D-14 1.13D-08. 5 vectors produced by pass 38 Test12= 5.17D-14 1.00D-09 XBig12= 3.87D-14 1.24D-08. 5 vectors produced by pass 39 Test12= 5.17D-14 1.00D-09 XBig12= 3.88D-14 1.07D-08. 5 vectors produced by pass 40 Test12= 5.17D-14 1.00D-09 XBig12= 5.25D-14 1.06D-08. 5 vectors produced by pass 41 Test12= 5.17D-14 1.00D-09 XBig12= 3.15D-14 8.70D-09. 5 vectors produced by pass 42 Test12= 5.17D-14 1.00D-09 XBig12= 3.40D-14 1.01D-08. 5 vectors produced by pass 43 Test12= 5.17D-14 1.00D-09 XBig12= 5.01D-14 1.21D-08. 5 vectors produced by pass 44 Test12= 5.17D-14 1.00D-09 XBig12= 4.58D-14 1.16D-08. 5 vectors produced by pass 45 Test12= 5.17D-14 1.00D-09 XBig12= 2.42D-14 7.88D-09. 5 vectors produced by pass 46 Test12= 5.17D-14 1.00D-09 XBig12= 4.83D-14 1.21D-08. 5 vectors produced by pass 47 Test12= 5.17D-14 1.00D-09 XBig12= 3.96D-14 1.13D-08. 5 vectors produced by pass 48 Test12= 5.17D-14 1.00D-09 XBig12= 5.02D-14 1.10D-08. 5 vectors produced by pass 49 Test12= 5.17D-14 1.00D-09 XBig12= 4.64D-14 1.02D-08. 5 vectors produced by pass 50 Test12= 5.17D-14 1.00D-09 XBig12= 7.56D-14 1.39D-08. 4 vectors produced by pass 51 Test12= 5.17D-14 1.00D-09 XBig12= 2.31D-14 9.33D-09. 4 vectors produced by pass 52 Test12= 5.17D-14 1.00D-09 XBig12= 3.50D-14 9.57D-09. 4 vectors produced by pass 53 Test12= 5.17D-14 1.00D-09 XBig12= 3.81D-14 1.01D-08. 4 vectors produced by pass 54 Test12= 5.17D-14 1.00D-09 XBig12= 1.54D-14 6.82D-09. 4 vectors produced by pass 55 Test12= 5.17D-14 1.00D-09 XBig12= 1.92D-14 7.10D-09. 4 vectors produced by pass 56 Test12= 5.17D-14 1.00D-09 XBig12= 3.17D-14 9.19D-09. 4 vectors produced by pass 57 Test12= 5.17D-14 1.00D-09 XBig12= 2.75D-14 1.06D-08. 4 vectors produced by pass 58 Test12= 5.17D-14 1.00D-09 XBig12= 3.87D-14 1.08D-08. 4 vectors produced by pass 59 Test12= 5.17D-14 1.00D-09 XBig12= 1.83D-14 6.32D-09. 4 vectors produced by pass 60 Test12= 5.17D-14 1.00D-09 XBig12= 2.64D-14 7.54D-09. 4 vectors produced by pass 61 Test12= 5.17D-14 1.00D-09 XBig12= 4.28D-14 1.10D-08. 4 vectors produced by pass 62 Test12= 5.17D-14 1.00D-09 XBig12= 2.07D-14 6.90D-09. 4 vectors produced by pass 63 Test12= 5.17D-14 1.00D-09 XBig12= 2.83D-14 8.84D-09. 4 vectors produced by pass 64 Test12= 5.17D-14 1.00D-09 XBig12= 3.60D-14 9.94D-09. 4 vectors produced by pass 65 Test12= 5.17D-14 1.00D-09 XBig12= 2.55D-14 9.38D-09. 4 vectors produced by pass 66 Test12= 5.17D-14 1.00D-09 XBig12= 4.81D-14 1.30D-08. 4 vectors produced by pass 67 Test12= 5.17D-14 1.00D-09 XBig12= 3.35D-14 9.18D-09. 3 vectors produced by pass 68 Test12= 5.17D-14 1.00D-09 XBig12= 1.24D-14 5.89D-09. 3 vectors produced by pass 69 Test12= 5.17D-14 1.00D-09 XBig12= 2.96D-14 8.10D-09. 3 vectors produced by pass 70 Test12= 5.17D-14 1.00D-09 XBig12= 4.29D-14 1.01D-08. 3 vectors produced by pass 71 Test12= 5.17D-14 1.00D-09 XBig12= 2.02D-14 7.57D-09. 3 vectors produced by pass 72 Test12= 5.17D-14 1.00D-09 XBig12= 2.03D-14 6.95D-09. 3 vectors produced by pass 73 Test12= 5.17D-14 1.00D-09 XBig12= 2.48D-14 7.20D-09. 3 vectors produced by pass 74 Test12= 5.17D-14 1.00D-09 XBig12= 1.62D-14 7.15D-09. 3 vectors produced by pass 75 Test12= 5.17D-14 1.00D-09 XBig12= 3.87D-14 9.69D-09. 3 vectors produced by pass 76 Test12= 5.17D-14 1.00D-09 XBig12= 3.56D-14 9.96D-09. 3 vectors produced by pass 77 Test12= 5.17D-14 1.00D-09 XBig12= 1.49D-14 6.10D-09. 3 vectors produced by pass 78 Test12= 5.17D-14 1.00D-09 XBig12= 2.58D-14 8.18D-09. 3 vectors produced by pass 79 Test12= 5.17D-14 1.00D-09 XBig12= 4.20D-14 1.10D-08. 3 vectors produced by pass 80 Test12= 5.17D-14 1.00D-09 XBig12= 2.36D-14 8.12D-09. 3 vectors produced by pass 81 Test12= 5.17D-14 1.00D-09 XBig12= 1.46D-14 6.07D-09. 3 vectors produced by pass 82 Test12= 5.17D-14 1.00D-09 XBig12= 3.01D-14 1.13D-08. 3 vectors produced by pass 83 Test12= 5.17D-14 1.00D-09 XBig12= 3.75D-14 9.98D-09. 3 vectors produced by pass 84 Test12= 5.17D-14 1.00D-09 XBig12= 2.79D-14 8.45D-09. 3 vectors produced by pass 85 Test12= 5.17D-14 1.00D-09 XBig12= 9.86D-15 5.57D-09. 3 vectors produced by pass 86 Test12= 5.17D-14 1.00D-09 XBig12= 2.07D-14 6.96D-09. 3 vectors produced by pass 87 Test12= 5.17D-14 1.00D-09 XBig12= 1.97D-14 6.74D-09. 3 vectors produced by pass 88 Test12= 5.17D-14 1.00D-09 XBig12= 2.37D-14 7.66D-09. 3 vectors produced by pass 89 Test12= 5.17D-14 1.00D-09 XBig12= 3.51D-14 9.61D-09. 3 vectors produced by pass 90 Test12= 5.17D-14 1.00D-09 XBig12= 3.11D-14 1.24D-08. 3 vectors produced by pass 91 Test12= 5.17D-14 1.00D-09 XBig12= 2.81D-14 9.63D-09. 3 vectors produced by pass 92 Test12= 5.17D-14 1.00D-09 XBig12= 1.41D-14 5.76D-09. 3 vectors produced by pass 93 Test12= 5.17D-14 1.00D-09 XBig12= 2.65D-14 7.84D-09. 3 vectors produced by pass 94 Test12= 5.17D-14 1.00D-09 XBig12= 1.69D-14 6.07D-09. 3 vectors produced by pass 95 Test12= 5.17D-14 1.00D-09 XBig12= 3.44D-14 9.05D-09. 2 vectors produced by pass 96 Test12= 5.17D-14 1.00D-09 XBig12= 1.83D-14 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 1406 with 141 vectors. Isotropic polarizability for W= 0.000000 296.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32672 -14.32671 -10.22546 -10.22510 -10.20353 Alpha occ. eigenvalues -- -10.20350 -10.18466 -10.18460 -10.18077 -10.18067 Alpha occ. eigenvalues -- -10.17865 -10.17863 -10.16876 -10.16876 -10.16694 Alpha occ. eigenvalues -- -10.16692 -10.16551 -10.16544 -10.16469 -10.16466 Alpha occ. eigenvalues -- -10.16154 -10.16152 -0.95886 -0.94048 -0.86236 Alpha occ. eigenvalues -- -0.85633 -0.78955 -0.78643 -0.78583 -0.77787 Alpha occ. eigenvalues -- -0.72638 -0.70453 -0.70360 -0.68839 -0.68144 Alpha occ. eigenvalues -- -0.68071 -0.64266 -0.59578 -0.58314 -0.57984 Alpha occ. eigenvalues -- -0.56474 -0.56430 -0.53308 -0.50091 -0.49515 Alpha occ. eigenvalues -- -0.49046 -0.46302 -0.44944 -0.44314 -0.43243 Alpha occ. eigenvalues -- -0.42585 -0.42551 -0.42309 -0.41723 -0.41594 Alpha occ. eigenvalues -- -0.41353 -0.41187 -0.40772 -0.40698 -0.40497 Alpha occ. eigenvalues -- -0.40391 -0.39981 -0.39753 -0.38064 -0.37106 Alpha occ. eigenvalues -- -0.37050 -0.35924 -0.35264 -0.34978 -0.34410 Alpha occ. eigenvalues -- -0.33939 -0.33652 -0.31268 -0.28752 -0.28548 Alpha occ. eigenvalues -- -0.24336 -0.24335 -0.22828 -0.21733 Alpha virt. eigenvalues -- -0.08106 -0.01191 -0.01143 -0.00943 -0.00220 Alpha virt. eigenvalues -- 0.00463 0.00532 0.01286 0.01544 0.01646 Alpha virt. eigenvalues -- 0.01924 0.02521 0.02859 0.03054 0.03558 Alpha virt. eigenvalues -- 0.04315 0.04449 0.04841 0.04956 0.05224 Alpha virt. eigenvalues -- 0.05589 0.05671 0.06224 0.06968 0.06996 Alpha virt. eigenvalues -- 0.07388 0.07405 0.07802 0.08012 0.08080 Alpha virt. eigenvalues -- 0.08282 0.08808 0.09032 0.09194 0.09582 Alpha virt. eigenvalues -- 0.10414 0.10658 0.11144 0.11268 0.11911 Alpha virt. eigenvalues -- 0.12171 0.12689 0.12948 0.13332 0.13436 Alpha virt. eigenvalues -- 0.13702 0.14119 0.14129 0.14594 0.14655 Alpha virt. eigenvalues -- 0.14804 0.15866 0.16185 0.16480 0.16646 Alpha virt. eigenvalues -- 0.16912 0.17043 0.17136 0.17211 0.17360 Alpha virt. eigenvalues -- 0.17760 0.17816 0.18287 0.18878 0.19004 Alpha virt. eigenvalues -- 0.19084 0.19584 0.19623 0.20142 0.20368 Alpha virt. eigenvalues -- 0.20587 0.20907 0.21023 0.21349 0.21612 Alpha virt. eigenvalues -- 0.21815 0.21886 0.22373 0.22444 0.22728 Alpha virt. eigenvalues -- 0.22958 0.23433 0.23501 0.23779 0.23850 Alpha virt. eigenvalues -- 0.24277 0.24347 0.24576 0.24653 0.25433 Alpha virt. eigenvalues -- 0.25614 0.25660 0.25925 0.26073 0.26442 Alpha virt. eigenvalues -- 0.26636 0.26690 0.27536 0.27693 0.27811 Alpha virt. eigenvalues -- 0.27984 0.28079 0.28461 0.28688 0.29040 Alpha virt. eigenvalues -- 0.29072 0.29122 0.30030 0.30311 0.31020 Alpha virt. eigenvalues -- 0.31214 0.31774 0.32212 0.32334 0.32829 Alpha virt. eigenvalues -- 0.32889 0.33262 0.33562 0.33884 0.34273 Alpha virt. eigenvalues -- 0.34769 0.35451 0.36380 0.36654 0.36966 Alpha virt. eigenvalues -- 0.37058 0.37643 0.38287 0.38992 0.39470 Alpha virt. eigenvalues -- 0.40466 0.41239 0.41424 0.42620 0.43435 Alpha virt. eigenvalues -- 0.43576 0.43701 0.44487 0.44821 0.45296 Alpha virt. eigenvalues -- 0.45985 0.46570 0.47371 0.48213 0.48568 Alpha virt. eigenvalues -- 0.49379 0.49671 0.50750 0.50838 0.51943 Alpha virt. eigenvalues -- 0.52094 0.53273 0.53367 0.53434 0.53847 Alpha virt. eigenvalues -- 0.54486 0.55170 0.55380 0.55575 0.56370 Alpha virt. eigenvalues -- 0.56879 0.57150 0.57535 0.58160 0.58257 Alpha virt. eigenvalues -- 0.58663 0.58943 0.60005 0.60208 0.60433 Alpha virt. eigenvalues -- 0.60505 0.60987 0.61197 0.61514 0.61903 Alpha virt. eigenvalues -- 0.62271 0.62641 0.62852 0.63104 0.63651 Alpha virt. eigenvalues -- 0.64154 0.65102 0.65354 0.65455 0.65789 Alpha virt. eigenvalues -- 0.65895 0.66673 0.66989 0.67171 0.67265 Alpha virt. eigenvalues -- 0.67460 0.67539 0.67799 0.68030 0.68122 Alpha virt. eigenvalues -- 0.68691 0.68908 0.69169 0.70465 0.70505 Alpha virt. eigenvalues -- 0.70840 0.70882 0.71168 0.72265 0.72403 Alpha virt. eigenvalues -- 0.72870 0.72935 0.73058 0.73412 0.74205 Alpha virt. eigenvalues -- 0.74564 0.74805 0.74935 0.76177 0.76569 Alpha virt. eigenvalues -- 0.76968 0.78166 0.79006 0.80017 0.80855 Alpha virt. eigenvalues -- 0.81450 0.81684 0.81946 0.82692 0.82871 Alpha virt. eigenvalues -- 0.83465 0.83591 0.83920 0.84198 0.84805 Alpha virt. eigenvalues -- 0.85013 0.85762 0.87300 0.87729 0.88046 Alpha virt. eigenvalues -- 0.88457 0.89347 0.89392 0.89444 0.89626 Alpha virt. eigenvalues -- 0.90836 0.91038 0.91577 0.91693 0.92076 Alpha virt. eigenvalues -- 0.93307 0.93575 0.93985 0.95129 0.95875 Alpha virt. eigenvalues -- 0.96270 0.97172 0.97840 0.98693 0.99042 Alpha virt. eigenvalues -- 0.99581 1.00316 1.00744 1.01078 1.01457 Alpha virt. eigenvalues -- 1.01929 1.03092 1.03133 1.04895 1.05816 Alpha virt. eigenvalues -- 1.06581 1.07265 1.07757 1.09253 1.09316 Alpha virt. eigenvalues -- 1.11334 1.11534 1.12322 1.12644 1.12919 Alpha virt. eigenvalues -- 1.14052 1.14765 1.15350 1.15746 1.16144 Alpha virt. eigenvalues -- 1.16483 1.16685 1.18299 1.18881 1.19451 Alpha virt. eigenvalues -- 1.21676 1.22053 1.22440 1.23095 1.23842 Alpha virt. eigenvalues -- 1.23967 1.24329 1.25288 1.25800 1.25883 Alpha virt. eigenvalues -- 1.27065 1.27459 1.28549 1.29659 1.29723 Alpha virt. eigenvalues -- 1.30506 1.30895 1.31570 1.32067 1.33432 Alpha virt. eigenvalues -- 1.33611 1.34341 1.35085 1.35418 1.36305 Alpha virt. eigenvalues -- 1.37283 1.37449 1.37645 1.38287 1.39699 Alpha virt. eigenvalues -- 1.40068 1.41759 1.42451 1.42885 1.43612 Alpha virt. eigenvalues -- 1.43795 1.44878 1.45303 1.46188 1.46401 Alpha virt. eigenvalues -- 1.47565 1.48658 1.49605 1.49896 1.50035 Alpha virt. eigenvalues -- 1.53055 1.53445 1.54236 1.55508 1.57199 Alpha virt. eigenvalues -- 1.57770 1.58202 1.61398 1.62786 1.63792 Alpha virt. eigenvalues -- 1.64007 1.65584 1.67356 1.68387 1.69117 Alpha virt. eigenvalues -- 1.70010 1.71052 1.73145 1.73591 1.75389 Alpha virt. eigenvalues -- 1.76055 1.76809 1.77221 1.78885 1.80587 Alpha virt. eigenvalues -- 1.81026 1.81141 1.81916 1.82782 1.82809 Alpha virt. eigenvalues -- 1.84065 1.84206 1.85040 1.87650 1.89452 Alpha virt. eigenvalues -- 1.90325 1.91481 1.91750 1.93338 1.93672 Alpha virt. eigenvalues -- 1.94365 1.94662 1.97337 1.97659 1.98561 Alpha virt. eigenvalues -- 1.98857 1.99273 2.00847 2.01136 2.01649 Alpha virt. eigenvalues -- 2.02733 2.03707 2.05735 2.06604 2.07674 Alpha virt. eigenvalues -- 2.12312 2.13194 2.18820 2.18975 2.20756 Alpha virt. eigenvalues -- 2.21308 2.21613 2.22584 2.23452 2.23880 Alpha virt. eigenvalues -- 2.24821 2.25229 2.26534 2.27490 2.28279 Alpha virt. eigenvalues -- 2.29065 2.30610 2.30869 2.33329 2.34241 Alpha virt. eigenvalues -- 2.35010 2.35262 2.35793 2.36032 2.36294 Alpha virt. eigenvalues -- 2.36439 2.36891 2.37282 2.37846 2.38045 Alpha virt. eigenvalues -- 2.38662 2.38738 2.39509 2.41604 2.44995 Alpha virt. eigenvalues -- 2.45489 2.47178 2.47341 2.47478 2.47982 Alpha virt. eigenvalues -- 2.59131 2.59979 2.60468 2.61011 2.62263 Alpha virt. eigenvalues -- 2.65847 2.67103 2.67401 2.67535 2.69296 Alpha virt. eigenvalues -- 2.69706 2.69832 2.70473 2.71100 2.72103 Alpha virt. eigenvalues -- 2.73468 2.74598 2.74834 2.76682 2.78501 Alpha virt. eigenvalues -- 2.78585 2.79538 2.80296 2.80518 2.81712 Alpha virt. eigenvalues -- 2.82900 2.83817 2.85479 2.88727 2.89558 Alpha virt. eigenvalues -- 2.89665 2.91698 2.92086 2.92365 2.92676 Alpha virt. eigenvalues -- 2.93155 2.94917 2.95164 2.98057 2.98498 Alpha virt. eigenvalues -- 2.99142 3.00929 3.02095 3.03490 3.07922 Alpha virt. eigenvalues -- 3.08271 3.09223 3.12743 3.13172 3.13389 Alpha virt. eigenvalues -- 3.13480 3.15125 3.15594 3.15961 3.17030 Alpha virt. eigenvalues -- 3.17633 3.18914 3.19974 3.20045 3.20259 Alpha virt. eigenvalues -- 3.21078 3.22368 3.23405 3.25309 3.25557 Alpha virt. eigenvalues -- 3.26399 3.27895 3.28763 3.29177 3.29789 Alpha virt. eigenvalues -- 3.30765 3.32192 3.32998 3.33896 3.34052 Alpha virt. eigenvalues -- 3.34708 3.35246 3.36508 3.36758 3.37907 Alpha virt. eigenvalues -- 3.38385 3.39718 3.40427 3.41977 3.42488 Alpha virt. eigenvalues -- 3.42578 3.43415 3.44514 3.45397 3.46654 Alpha virt. eigenvalues -- 3.46939 3.48634 3.48811 3.49519 3.49839 Alpha virt. eigenvalues -- 3.50189 3.50314 3.51083 3.51392 3.51960 Alpha virt. eigenvalues -- 3.53048 3.53443 3.54549 3.54999 3.56052 Alpha virt. eigenvalues -- 3.56764 3.57426 3.57679 3.58513 3.59607 Alpha virt. eigenvalues -- 3.61030 3.62980 3.63152 3.63436 3.64298 Alpha virt. eigenvalues -- 3.66164 3.67236 3.67507 3.67865 3.68101 Alpha virt. eigenvalues -- 3.69267 3.70128 3.70187 3.70885 3.71658 Alpha virt. eigenvalues -- 3.71981 3.72285 3.73523 3.75937 3.76193 Alpha virt. eigenvalues -- 3.76961 3.77228 3.78228 3.78699 3.79332 Alpha virt. eigenvalues -- 3.81272 3.81540 3.85672 3.85839 3.87069 Alpha virt. eigenvalues -- 3.88480 3.89581 3.90946 3.91618 3.92150 Alpha virt. eigenvalues -- 3.92932 3.93784 3.96750 3.97150 3.98504 Alpha virt. eigenvalues -- 3.99978 4.00537 4.01222 4.04388 4.05880 Alpha virt. eigenvalues -- 4.06906 4.07523 4.11509 4.11613 4.15469 Alpha virt. eigenvalues -- 4.15741 4.18148 4.18486 4.20634 4.20911 Alpha virt. eigenvalues -- 4.20994 4.22129 4.23555 4.23847 4.25129 Alpha virt. eigenvalues -- 4.27330 4.27944 4.30179 4.31331 4.31685 Alpha virt. eigenvalues -- 4.33081 4.34585 4.35809 4.36809 4.37411 Alpha virt. eigenvalues -- 4.38368 4.45479 4.46295 4.52366 4.63967 Alpha virt. eigenvalues -- 4.64182 4.66688 4.68440 4.71489 4.71576 Alpha virt. eigenvalues -- 4.87744 4.88072 4.89861 4.89922 5.05122 Alpha virt. eigenvalues -- 5.06551 5.10030 5.11962 5.15193 5.19399 Alpha virt. eigenvalues -- 5.24176 5.30915 5.33235 5.33346 5.51736 Alpha virt. eigenvalues -- 5.52547 5.63531 5.78367 23.64908 23.65044 Alpha virt. eigenvalues -- 23.93639 23.94349 23.94968 23.95305 23.98290 Alpha virt. eigenvalues -- 24.01615 24.01774 24.05590 24.16694 24.17084 Alpha virt. eigenvalues -- 24.17815 24.19050 24.19469 24.19706 24.20486 Alpha virt. eigenvalues -- 24.21091 24.33181 24.34139 35.73298 35.74881 Condensed to 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-0.000002 0.000008 -0.000033 31 H 0.570239 0.000411 0.000582 0.000000 -0.000003 0.000005 32 H 0.000411 0.599274 -0.001812 -0.000036 0.000351 0.005400 33 C 0.000582 -0.001812 5.372493 0.415042 0.376724 0.461408 34 H 0.000000 -0.000036 0.415042 0.570297 -0.037582 -0.025216 35 H -0.000003 0.000351 0.376724 -0.037582 0.568966 -0.027922 36 H 0.000005 0.005400 0.461408 -0.025216 -0.027922 0.563732 37 H 0.000001 -0.000562 -0.004642 0.002511 0.000873 -0.000094 38 C -0.000752 -0.001667 -0.029712 0.001080 -0.001958 0.000209 39 H 0.000005 -0.000003 0.000027 -0.000003 0.000001 0.000000 40 H -0.000009 0.000000 0.000501 0.000005 -0.000005 0.000000 41 H -0.000001 0.000000 0.000468 -0.000033 0.000009 0.000002 42 H -0.003412 0.000068 0.000526 0.000000 0.000002 0.000000 43 H -0.000016 0.000000 0.000011 0.000000 0.000000 0.000000 44 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 -0.001418 0.000003 -0.000043 0.000001 -0.002319 2 C 0.000000 -0.002252 -0.000067 0.000055 0.000006 0.001785 3 C -0.000002 -0.010876 0.000174 0.000076 0.000006 -0.015924 4 C 0.000001 0.002044 0.000051 0.000007 0.000004 0.010466 5 C 0.000000 0.000086 0.000013 0.000002 0.000000 0.001788 6 C 0.000000 -0.000096 -0.000001 0.000002 0.000000 0.000135 7 C 0.000000 0.000328 -0.000002 0.000002 0.000001 0.001046 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000011 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.001152 0.000083 -0.000021 -0.000001 0.002333 15 H 0.000000 -0.000057 0.000001 0.000000 0.000000 -0.000016 16 H 0.000000 -0.000032 0.000000 0.000000 0.000000 -0.000100 17 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000004 18 N 0.000000 -0.000963 0.000037 0.000093 -0.000006 0.020118 19 C -0.000164 -0.075986 0.005034 -0.006602 0.000876 -0.107104 20 C -0.000653 0.048948 -0.001777 0.006714 -0.002058 0.444529 21 N -0.000938 -0.129360 -0.001026 -0.002658 0.002304 -0.032844 22 C -0.024484 -0.141492 -0.003308 -0.006609 -0.002943 -0.079562 23 C -0.060067 0.217544 -0.067631 -0.013162 -0.090470 0.006174 24 C 0.324701 -0.223648 0.015280 -0.014880 0.008927 0.006174 25 C 0.013938 -0.090461 -0.009433 -0.001015 0.039847 0.006464 26 C 0.076650 0.131152 0.003891 0.001453 0.000724 0.014240 27 C -0.013610 -0.323736 0.010432 -0.004290 -0.001479 0.077674 28 C -0.000283 -0.047795 0.001614 -0.000982 0.000404 -0.025305 29 H -0.000004 0.001480 -0.000028 0.000008 0.000001 -0.000805 30 H 0.000000 0.000751 0.000002 -0.000001 0.000000 0.000562 31 H 0.000001 -0.000752 0.000005 -0.000009 -0.000001 -0.003412 32 H -0.000562 -0.001667 -0.000003 0.000000 0.000000 0.000068 33 C -0.004642 -0.029712 0.000027 0.000501 0.000468 0.000526 34 H 0.002511 0.001080 -0.000003 0.000005 -0.000033 0.000000 35 H 0.000873 -0.001958 0.000001 -0.000005 0.000009 0.000002 36 H -0.000094 0.000209 0.000000 0.000000 0.000002 0.000000 37 H 0.595826 0.011415 0.000036 0.000440 0.004340 -0.000002 38 C 0.011415 5.984569 0.415471 0.400443 0.407241 -0.009722 39 H 0.000036 0.415471 0.546560 -0.036013 -0.024854 0.000012 40 H 0.000440 0.400443 -0.036013 0.573580 -0.029584 -0.000244 41 H 0.004340 0.407241 -0.024854 -0.029584 0.573344 0.000035 42 H -0.000002 -0.009722 0.000012 -0.000244 0.000035 0.571926 43 H 0.000000 -0.002316 0.000055 -0.000012 0.000005 0.007325 44 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000054 45 H 0.000000 -0.000040 0.000000 0.000000 0.000000 -0.000012 46 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000005 43 44 45 46 1 C -0.009506 0.414579 0.400996 0.407703 2 C 0.005896 -0.066529 -0.013484 -0.087416 3 C -0.080158 -0.004321 -0.007715 0.000445 4 C 0.077874 0.010324 -0.004805 -0.000711 5 C 0.014948 0.004076 0.001609 -0.000577 6 C 0.006143 -0.008851 -0.000664 0.036163 7 C 0.006408 0.016136 -0.014624 0.006199 8 H -0.000002 0.000041 0.000421 0.004424 9 C 0.000502 0.000044 0.000448 0.000458 10 H -0.000001 0.000000 0.000000 0.000001 11 H 0.000000 -0.000003 0.000005 -0.000030 12 H 0.000002 0.000001 -0.000004 0.000008 13 H 0.000068 -0.000003 0.000000 0.000000 14 C -0.024914 0.001701 -0.001043 0.000413 15 H -0.003378 0.000005 -0.000010 -0.000001 16 H -0.000774 -0.000028 0.000008 0.000001 17 H 0.000555 0.000002 -0.000001 0.000000 18 N -0.032732 -0.000934 -0.002619 0.002284 19 C 0.444658 -0.002340 0.007327 -0.002150 20 C -0.107750 0.004856 -0.006581 0.000899 21 N 0.020061 0.000031 0.000100 -0.000006 22 C -0.015947 0.000163 0.000086 0.000005 23 C 0.001751 -0.000069 0.000060 0.000007 24 C 0.001038 -0.000002 0.000004 0.000001 25 C 0.000128 -0.000002 0.000002 0.000000 26 C 0.001769 0.000014 0.000001 0.000000 27 C 0.010403 0.000047 0.000003 0.000004 28 C 0.002315 0.000087 -0.000023 -0.000001 29 H -0.000101 0.000000 0.000000 0.000000 30 H 0.000004 0.000000 0.000000 0.000000 31 H -0.000016 0.000001 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.000011 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 38 C -0.002316 0.000002 -0.000040 0.000001 39 H 0.000055 0.000000 0.000000 0.000000 40 H -0.000012 0.000000 0.000000 0.000000 41 H 0.000005 0.000000 0.000000 0.000000 42 H 0.007325 0.000054 -0.000012 0.000005 43 H 0.572014 0.000016 -0.000249 0.000035 44 H 0.000016 0.546362 -0.036029 -0.024816 45 H -0.000249 -0.036029 0.573617 -0.029612 46 H 0.000035 -0.024816 -0.029612 0.573465 Mulliken charges: 1 1 C -0.529361 2 C 0.508249 3 C -0.096572 4 C 0.381377 5 C -0.630762 6 C 0.682617 7 C -0.532225 8 H 0.074756 9 C -0.422509 10 H 0.118591 11 H 0.124085 12 H 0.139518 13 H 0.073421 14 C -0.532086 15 H 0.142005 16 H 0.137187 17 H 0.123479 18 N -0.141594 19 C -0.115389 20 C -0.114388 21 N -0.141781 22 C -0.086466 23 C 0.546449 24 C -0.442079 25 C 0.611048 26 C -0.708574 27 C 0.384956 28 C -0.531736 29 H 0.137285 30 H 0.123455 31 H 0.142138 32 H 0.073183 33 C -0.416870 34 H 0.128235 35 H 0.139310 36 H 0.116045 37 H 0.074773 38 C -0.529568 39 H 0.145365 40 H 0.132749 41 H 0.112882 42 H 0.103914 43 H 0.103874 44 H 0.145384 45 H 0.132828 46 H 0.112801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138348 2 C 0.508249 3 C -0.096572 4 C 0.381377 5 C -0.557341 6 C 0.682617 7 C -0.457468 9 C -0.040315 14 C -0.129414 18 N -0.141594 19 C -0.011515 20 C -0.010474 21 N -0.141781 22 C -0.086466 23 C 0.546449 24 C -0.367306 25 C 0.611048 26 C -0.635392 27 C 0.384956 28 C -0.128858 33 C -0.033280 38 C -0.138571 APT charges: 1 1 C 0.066066 2 C 0.080273 3 C 0.152476 4 C 0.031176 5 C -0.156914 6 C 0.100441 7 C -0.134388 8 H 0.007934 9 C 0.078812 10 H -0.020451 11 H -0.027331 12 H -0.044334 13 H 0.008188 14 C 0.060849 15 H -0.009115 16 H -0.004163 17 H -0.012641 18 N -0.457137 19 C 0.309360 20 C 0.308457 21 N -0.455988 22 C 0.151675 23 C 0.079238 24 C -0.133730 25 C 0.101752 26 C -0.157447 27 C 0.032283 28 C 0.061198 29 H -0.004193 30 H -0.012673 31 H -0.009155 32 H 0.008201 33 C 0.076050 34 H -0.031328 35 H -0.041738 36 H -0.017646 37 H 0.008018 38 C 0.065725 39 H 0.004279 40 H -0.014522 41 H -0.020608 42 H 0.002064 43 H 0.002006 44 H 0.004229 45 H -0.014652 46 H -0.020601 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035042 2 C 0.080273 3 C 0.152476 4 C 0.031176 5 C -0.148726 6 C 0.100441 7 C -0.126453 9 C -0.013304 14 C 0.034929 18 N -0.457137 19 C 0.311367 20 C 0.310521 21 N -0.455988 22 C 0.151675 23 C 0.079238 24 C -0.125711 25 C 0.101752 26 C -0.149246 27 C 0.032283 28 C 0.035177 33 C -0.014661 38 C 0.034875 Electronic spatial extent (au): = 11962.3917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0060 Y= 0.0659 Z= -0.0148 Tot= 0.0678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.8904 YY= -129.0989 ZZ= -135.3717 XY= 0.0313 XZ= -4.6158 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2299 YY= -0.9786 ZZ= -7.2513 XY= 0.0313 XZ= -4.6158 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5509 YYY= 3.3403 ZZZ= -0.1897 XYY= -0.0040 XXY= -10.8670 XXZ= -0.6300 XZZ= 0.0504 YZZ= -2.0693 YYZ= 0.1404 XYZ= -28.1718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13811.7501 YYYY= -1315.2756 ZZZZ= -868.1946 XXXY= 1.5781 XXXZ= -71.9603 YYYX= 1.8870 YYYZ= -0.1558 ZZZX= -1.5023 ZZZY= 0.3884 XXYY= -2601.2136 XXZZ= -2623.7447 YYZZ= -355.8164 XXYZ= -0.9187 YYXZ= -7.4409 ZZXY= -1.5645 N-N= 1.617740242337D+03 E-N=-5.292160523117D+03 KE= 8.823736843029D+02 Exact polarizability: 469.665 0.011 221.789 -4.602 -0.014 197.744 Approx polarizability: 582.643 0.129 352.558 5.836 -0.023 333.185 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6559 -2.6566 -0.0044 -0.0030 -0.0018 8.2383 Low frequencies --- 19.6223 24.0554 27.0737 Diagonal vibrational polarizability: 172.5601743 15.4931553 17.8582966 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 -- 19.5653 24.0462 27.0419 Red. masses -- 3.4120 3.4461 3.7586 Frc consts -- 0.0008 0.0012 0.0016 IR Inten -- 0.0022 0.0598 1.5290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.15 0.09 -0.05 -0.02 -0.07 -0.02 -0.04 2 6 -0.01 -0.06 -0.07 0.04 -0.01 -0.01 -0.03 -0.01 -0.01 3 6 0.00 0.00 0.01 0.00 -0.05 -0.01 -0.01 -0.02 -0.05 4 6 0.00 0.05 0.08 -0.04 -0.02 0.00 0.02 -0.02 -0.02 5 6 0.00 0.06 0.07 -0.04 0.05 0.02 0.04 0.00 0.06 6 6 -0.01 0.01 0.00 0.01 0.10 0.03 0.02 0.01 0.10 7 6 -0.01 -0.05 -0.07 0.05 0.06 0.01 -0.02 0.00 0.07 8 1 -0.02 -0.09 -0.13 0.08 0.09 0.01 -0.03 0.01 0.10 9 6 -0.01 0.02 -0.01 0.01 0.19 0.06 0.04 0.04 0.20 10 1 0.00 0.04 0.07 -0.09 0.15 -0.18 0.03 0.03 0.16 11 1 -0.01 -0.06 -0.04 0.03 0.47 0.15 -0.01 0.11 0.26 12 1 -0.02 0.08 -0.06 0.11 0.01 0.24 0.11 -0.01 0.26 13 1 0.01 0.10 0.13 -0.07 0.08 0.03 0.06 0.01 0.08 14 6 0.01 0.10 0.17 -0.09 -0.06 -0.01 0.05 -0.02 -0.08 15 1 -0.05 0.16 0.18 -0.07 -0.08 -0.02 0.12 -0.03 -0.11 16 1 0.05 0.09 0.23 -0.12 -0.10 -0.02 -0.01 -0.04 -0.13 17 1 0.02 0.09 0.18 -0.13 -0.03 0.01 0.05 -0.01 -0.03 18 7 0.00 0.00 0.01 0.00 -0.11 -0.01 -0.02 -0.03 -0.11 19 6 0.00 0.00 0.00 0.00 -0.13 -0.01 -0.01 0.03 -0.12 20 6 0.00 0.00 0.00 0.00 -0.13 -0.01 -0.01 0.01 -0.12 21 7 0.00 -0.01 -0.01 0.00 -0.09 -0.01 -0.02 0.06 -0.11 22 6 0.00 -0.01 -0.01 0.00 -0.04 0.00 -0.01 0.03 -0.06 23 6 0.01 -0.06 0.07 -0.05 0.00 0.00 -0.02 0.02 -0.01 24 6 0.01 -0.05 0.07 -0.05 0.06 0.00 0.00 -0.02 0.07 25 6 0.01 0.01 0.00 0.00 0.09 -0.01 0.02 -0.04 0.11 26 6 0.00 0.06 -0.07 0.04 0.05 -0.01 0.03 -0.02 0.06 27 6 0.00 0.05 -0.08 0.04 -0.01 0.00 0.01 0.02 -0.03 28 6 0.00 0.10 -0.17 0.10 -0.05 0.00 0.02 0.04 -0.08 29 1 -0.04 0.08 -0.22 0.11 -0.08 -0.01 -0.04 0.06 -0.14 30 1 -0.01 0.09 -0.18 0.13 -0.02 0.00 0.01 0.02 -0.03 31 1 0.05 0.15 -0.18 0.09 -0.07 -0.01 0.09 0.05 -0.12 32 1 -0.01 0.10 -0.13 0.08 0.08 -0.01 0.04 -0.03 0.08 33 6 0.01 0.02 0.01 0.00 0.17 -0.01 0.04 -0.09 0.22 34 1 0.01 -0.07 0.03 -0.01 0.12 0.00 -0.01 -0.27 0.29 35 1 0.02 0.08 0.08 -0.03 0.23 0.05 0.15 0.00 0.36 36 1 0.00 0.06 -0.08 0.03 0.21 -0.08 0.02 -0.04 0.10 37 1 0.02 -0.09 0.13 -0.08 0.09 0.00 -0.01 -0.03 0.10 38 6 0.02 -0.12 0.15 -0.09 -0.03 0.01 -0.05 0.04 -0.05 39 1 0.02 -0.17 0.11 -0.07 -0.07 0.00 -0.09 0.06 -0.08 40 1 0.03 -0.07 0.20 -0.12 -0.06 0.01 -0.01 0.04 -0.09 41 1 0.03 -0.17 0.19 -0.12 0.00 0.01 -0.06 0.03 -0.02 42 1 -0.01 0.02 0.00 0.00 -0.14 -0.01 0.00 -0.06 -0.12 43 1 0.01 0.01 0.01 0.00 -0.12 -0.01 0.00 0.09 -0.12 44 1 -0.02 -0.17 -0.11 0.06 -0.09 -0.02 -0.11 -0.03 -0.07 45 1 -0.03 -0.07 -0.20 0.12 -0.07 -0.03 -0.04 -0.02 -0.08 46 1 -0.03 -0.17 -0.19 0.11 -0.02 -0.02 -0.09 -0.02 -0.01 4 5 6 A A A Frequencies -- 35.0057 37.1237 59.0337 Red. masses -- 1.0867 1.0763 3.8513 Frc consts -- 0.0008 0.0009 0.0079 IR Inten -- 0.1180 0.1534 6.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.12 0.07 -0.05 2 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.05 0.05 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.10 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.09 0.01 5 6 0.00 0.01 0.01 0.01 0.00 0.01 0.06 0.03 0.02 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.02 7 6 0.01 0.02 0.01 0.00 0.00 0.01 -0.05 -0.01 -0.01 8 1 0.01 0.02 0.02 0.00 0.01 0.01 -0.09 -0.05 -0.01 9 6 0.00 0.02 0.00 0.01 0.02 0.03 0.02 -0.09 0.04 10 1 0.11 0.14 0.52 0.03 0.04 0.12 0.04 -0.14 -0.06 11 1 -0.04 -0.52 -0.18 -0.01 -0.07 0.01 -0.01 -0.01 0.09 12 1 -0.09 0.43 -0.38 0.01 0.08 -0.03 0.01 -0.19 0.13 13 1 0.00 0.01 0.01 0.01 0.01 0.01 0.11 0.01 0.04 14 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.10 0.12 0.02 15 1 -0.02 -0.02 0.00 0.01 -0.01 -0.02 -0.04 0.09 0.10 16 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.20 0.22 0.09 17 1 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.14 0.05 -0.11 18 7 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.18 -0.03 19 6 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.04 20 6 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.01 0.02 -0.03 21 7 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.17 -0.01 22 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.10 0.00 23 6 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.05 -0.05 -0.01 24 6 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.05 0.01 0.00 25 6 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.02 0.01 26 6 0.01 0.01 0.00 0.00 0.00 0.01 0.05 -0.03 0.02 27 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.05 -0.09 0.02 28 6 0.02 -0.01 0.00 0.01 0.00 -0.01 0.08 -0.12 0.05 29 1 0.03 -0.02 0.00 0.01 0.00 -0.01 0.18 -0.22 0.13 30 1 0.03 -0.01 -0.01 0.01 0.01 -0.01 0.12 -0.06 -0.07 31 1 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.11 0.12 32 1 0.02 0.01 0.00 0.01 0.00 0.01 0.09 -0.01 0.03 33 6 0.00 0.02 0.01 0.00 0.02 -0.01 0.00 0.10 0.01 34 1 0.00 -0.07 0.03 -0.01 0.58 -0.11 -0.01 0.10 0.02 35 1 0.02 0.09 0.10 -0.12 -0.33 -0.45 -0.04 0.14 0.04 36 1 -0.01 0.06 -0.08 0.10 -0.19 0.48 0.04 0.13 -0.02 37 1 -0.02 0.02 0.00 0.00 -0.02 0.04 -0.09 0.05 -0.02 38 6 -0.02 0.00 -0.01 -0.01 -0.02 0.02 -0.12 -0.07 -0.03 39 1 -0.02 -0.01 -0.01 -0.02 -0.02 0.01 -0.09 -0.10 -0.02 40 1 -0.03 -0.01 -0.01 0.00 0.00 0.02 -0.15 -0.12 -0.04 41 1 -0.03 0.01 -0.01 -0.01 -0.03 0.04 -0.15 -0.02 -0.03 42 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.04 0.22 -0.02 43 1 0.00 -0.03 -0.01 0.00 0.00 -0.02 0.02 -0.21 -0.03 44 1 -0.01 0.01 0.00 -0.02 -0.01 -0.02 -0.10 0.09 -0.05 45 1 0.02 -0.01 0.02 0.00 -0.01 -0.02 -0.16 0.12 -0.07 46 1 0.01 0.03 0.03 -0.01 0.00 -0.01 -0.16 0.01 -0.06 7 8 9 A A A Frequencies -- 60.2618 105.9036 136.6581 Red. masses -- 3.6542 2.5617 3.5455 Frc consts -- 0.0078 0.0169 0.0390 IR Inten -- 0.0998 17.3962 0.4558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.12 0.01 0.06 0.08 0.13 0.04 0.07 2 6 -0.01 0.03 0.07 0.00 0.03 0.03 0.08 0.00 0.00 3 6 -0.03 0.02 0.08 -0.01 0.00 -0.01 0.06 -0.03 -0.04 4 6 -0.05 0.02 0.07 0.00 0.02 0.02 0.09 -0.01 0.00 5 6 -0.06 0.00 0.00 0.00 0.01 0.02 0.09 0.00 0.00 6 6 -0.05 -0.01 -0.04 -0.01 -0.01 0.00 0.09 -0.01 -0.01 7 6 -0.02 0.01 0.01 0.00 0.01 0.03 0.09 0.01 0.00 8 1 -0.01 0.01 -0.01 0.00 0.02 0.04 0.09 0.03 0.04 9 6 -0.08 -0.06 -0.15 -0.02 -0.06 -0.06 0.09 -0.02 -0.02 10 1 -0.09 -0.09 -0.26 0.00 -0.08 -0.11 0.09 -0.03 -0.05 11 1 -0.02 0.02 -0.16 0.01 -0.06 -0.08 0.10 0.00 -0.02 12 1 -0.15 -0.13 -0.10 -0.08 -0.10 -0.05 0.08 -0.04 -0.01 13 1 -0.08 0.00 -0.02 0.01 0.02 0.04 0.09 0.02 0.03 14 6 -0.07 0.04 0.14 0.04 0.07 0.06 0.11 0.06 0.10 15 1 -0.11 0.08 0.15 0.21 0.19 -0.06 -0.03 0.11 0.16 16 1 -0.04 0.03 0.18 -0.10 -0.08 -0.02 0.22 0.11 0.20 17 1 -0.07 0.04 0.14 0.03 0.14 0.31 0.15 0.01 0.03 18 7 -0.03 0.00 0.07 -0.02 -0.10 -0.08 0.05 -0.05 -0.06 19 6 0.01 -0.06 0.03 0.00 0.08 -0.11 0.00 -0.02 -0.03 20 6 -0.01 -0.05 -0.04 0.00 -0.07 -0.11 0.00 -0.02 0.02 21 7 0.03 -0.03 -0.08 -0.02 0.10 -0.08 -0.05 -0.04 0.06 22 6 0.03 0.00 -0.09 -0.01 0.00 -0.01 -0.06 -0.03 0.04 23 6 0.00 0.02 -0.08 0.00 -0.03 0.03 -0.08 0.00 0.01 24 6 0.01 0.01 -0.01 0.00 -0.01 0.03 -0.09 0.01 0.00 25 6 0.06 -0.01 0.05 -0.01 0.01 0.00 -0.09 -0.01 0.01 26 6 0.08 0.00 0.00 0.00 -0.01 0.02 -0.09 0.00 -0.01 27 6 0.06 0.00 -0.07 0.00 -0.02 0.02 -0.09 0.00 0.00 28 6 0.08 0.02 -0.13 0.04 -0.07 0.07 -0.11 0.06 -0.10 29 1 0.07 -0.02 -0.16 -0.09 0.07 -0.01 -0.21 0.10 -0.19 30 1 0.09 0.03 -0.16 0.03 -0.13 0.30 -0.15 0.02 -0.05 31 1 0.10 0.06 -0.13 0.20 -0.19 -0.05 0.01 0.11 -0.14 32 1 0.10 -0.01 0.03 0.01 -0.02 0.03 -0.09 0.02 -0.03 33 6 0.08 -0.04 0.15 -0.02 0.06 -0.06 -0.09 -0.02 0.02 34 1 0.01 0.12 0.16 0.01 0.03 -0.08 -0.10 0.01 0.02 35 1 0.12 -0.15 0.03 -0.07 0.11 -0.02 -0.08 -0.05 0.00 36 1 0.13 -0.11 0.33 -0.01 0.10 -0.13 -0.09 -0.04 0.06 37 1 -0.01 0.02 0.01 0.00 -0.02 0.04 -0.09 0.03 -0.03 38 6 -0.05 0.04 -0.13 0.01 -0.06 0.08 -0.13 0.04 -0.07 39 1 -0.06 0.05 -0.13 -0.01 -0.09 0.04 -0.04 0.07 0.02 40 1 -0.04 0.01 -0.17 0.03 -0.01 0.11 -0.23 -0.08 -0.11 41 1 -0.07 0.07 -0.12 0.02 -0.11 0.13 -0.16 0.18 -0.18 42 1 -0.06 -0.05 -0.05 0.02 -0.32 -0.11 0.04 0.01 0.03 43 1 0.07 -0.09 0.04 0.02 0.33 -0.11 -0.04 0.00 -0.04 44 1 0.04 0.07 0.13 -0.01 0.09 0.04 0.03 0.07 -0.03 45 1 0.01 0.03 0.17 0.04 0.01 0.11 0.25 -0.09 0.12 46 1 0.04 0.08 0.12 0.02 0.11 0.13 0.16 0.19 0.20 10 11 12 A A A Frequencies -- 144.9191 148.4956 152.8300 Red. masses -- 1.1517 1.0996 1.5177 Frc consts -- 0.0143 0.0143 0.0209 IR Inten -- 0.4887 0.2602 3.3753 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.03 -0.03 -0.01 -0.04 -0.06 2 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.02 0.02 3 6 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 0.04 0.04 4 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.03 0.02 5 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.02 0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.02 7 6 0.01 0.01 0.02 0.00 0.01 0.02 0.00 0.02 0.02 8 1 0.01 0.03 0.04 0.00 0.02 0.03 -0.01 0.00 0.00 9 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 -0.03 10 1 -0.01 0.00 -0.02 -0.01 -0.02 -0.03 0.01 -0.05 -0.06 11 1 0.00 0.02 0.00 0.00 0.00 -0.02 0.02 -0.04 -0.05 12 1 0.01 0.00 0.01 -0.03 -0.02 -0.01 -0.06 -0.05 -0.04 13 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 14 6 -0.01 0.01 0.04 -0.01 -0.01 -0.01 0.02 -0.01 -0.07 15 1 -0.21 -0.02 0.15 0.01 -0.01 -0.02 0.29 0.00 -0.21 16 1 0.14 0.12 0.17 -0.02 -0.01 -0.02 -0.20 -0.16 -0.24 17 1 0.02 -0.06 -0.13 -0.01 0.00 0.00 -0.03 0.08 0.16 18 7 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 0.02 0.04 19 6 0.00 -0.03 -0.03 0.00 0.02 0.00 0.00 0.03 0.04 20 6 0.00 0.03 -0.03 0.00 0.02 0.00 0.00 -0.02 0.04 21 7 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.03 0.04 22 6 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.04 0.03 23 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 24 6 0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.02 0.02 25 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 26 6 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 27 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.02 28 6 -0.01 -0.01 0.05 0.01 -0.01 0.01 0.01 0.01 -0.06 29 1 0.12 -0.10 0.15 0.02 -0.01 0.02 -0.12 0.09 -0.18 30 1 0.02 0.05 -0.10 0.01 0.00 0.00 -0.02 -0.04 0.06 31 1 -0.18 0.01 0.14 -0.01 -0.01 0.02 0.18 0.03 -0.15 32 1 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 0.00 -0.01 33 6 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.03 34 1 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 0.04 -0.04 35 1 0.01 0.00 0.01 0.03 -0.02 0.01 -0.06 0.05 -0.02 36 1 -0.01 0.00 -0.02 0.01 -0.02 0.03 0.00 0.05 -0.05 37 1 0.02 -0.03 0.04 0.00 0.02 -0.03 -0.01 0.00 0.01 38 6 0.02 0.00 0.01 0.01 -0.03 0.03 -0.03 0.03 -0.06 39 1 -0.26 0.04 -0.20 0.33 -0.10 0.26 -0.27 0.12 -0.22 40 1 0.29 0.21 -0.05 -0.32 -0.24 0.14 0.22 0.16 -0.18 41 1 0.02 -0.22 0.27 0.01 0.21 -0.25 -0.04 -0.11 0.12 42 1 0.01 0.08 -0.03 0.00 0.03 0.00 0.00 -0.04 0.04 43 1 0.01 -0.09 -0.03 0.00 0.03 0.00 0.00 0.08 0.04 44 1 -0.26 -0.04 -0.20 -0.34 -0.10 -0.27 -0.24 -0.13 -0.20 45 1 0.28 -0.21 -0.05 0.33 -0.24 -0.14 0.22 -0.16 -0.18 46 1 0.01 0.22 0.26 -0.01 0.22 0.26 -0.02 0.10 0.11 13 14 15 A A A Frequencies -- 156.7273 176.9330 189.2378 Red. masses -- 1.2712 3.3609 2.1315 Frc consts -- 0.0184 0.0620 0.0450 IR Inten -- 0.8293 5.5477 2.7882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.02 0.01 0.08 0.00 -0.05 -0.04 2 6 -0.02 0.01 -0.01 -0.02 -0.06 -0.03 0.01 0.02 0.05 3 6 -0.01 0.01 -0.01 -0.03 -0.06 -0.02 0.00 0.00 0.02 4 6 -0.01 0.00 -0.02 -0.04 -0.07 -0.05 0.00 0.01 0.04 5 6 -0.01 -0.01 -0.02 -0.05 -0.07 -0.09 0.01 0.04 0.07 6 6 -0.01 -0.01 0.00 -0.04 -0.05 -0.06 0.01 0.04 0.06 7 6 -0.02 0.00 0.00 -0.02 -0.06 -0.06 0.02 0.05 0.08 8 1 -0.02 0.01 0.01 -0.01 -0.02 -0.03 0.02 0.05 0.07 9 6 -0.01 0.00 0.03 0.00 0.10 0.09 -0.02 -0.05 -0.09 10 1 0.00 0.00 0.03 -0.07 0.15 0.19 0.00 -0.09 -0.18 11 1 -0.03 0.01 0.04 -0.08 0.12 0.15 0.06 -0.05 -0.15 12 1 0.02 0.00 0.03 0.17 0.16 0.08 -0.17 -0.10 -0.09 13 1 0.00 -0.02 -0.03 -0.06 -0.06 -0.07 0.00 0.03 0.05 14 6 -0.02 0.01 0.01 -0.02 0.02 0.08 -0.03 -0.05 -0.03 15 1 -0.31 -0.07 0.18 -0.05 0.15 0.05 -0.20 -0.19 0.10 16 1 0.21 0.21 0.17 0.00 -0.04 0.13 0.11 0.13 0.04 17 1 0.03 -0.10 -0.30 0.00 0.02 0.17 -0.01 -0.12 -0.30 18 7 0.00 0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.03 -0.03 19 6 0.00 -0.05 0.00 0.00 0.17 0.01 0.01 -0.01 -0.05 20 6 0.00 -0.07 0.01 0.00 0.17 -0.01 0.01 0.02 -0.05 21 7 0.00 0.02 0.01 0.01 -0.01 -0.02 -0.01 0.03 -0.04 22 6 0.01 0.00 0.02 0.03 -0.06 0.02 0.00 0.00 0.02 23 6 0.02 0.00 0.01 0.02 -0.06 0.03 0.01 -0.02 0.05 24 6 0.02 0.00 0.00 0.02 -0.06 0.06 0.02 -0.06 0.08 25 6 0.01 -0.01 0.01 0.04 -0.04 0.06 0.01 -0.04 0.06 26 6 0.01 -0.01 0.03 0.05 -0.07 0.08 0.01 -0.04 0.07 27 6 0.01 0.00 0.03 0.04 -0.06 0.05 0.00 -0.01 0.04 28 6 0.02 0.01 -0.03 0.02 0.01 -0.08 -0.03 0.04 -0.03 29 1 -0.26 0.25 -0.24 0.00 -0.04 -0.12 0.11 -0.13 0.04 30 1 -0.04 -0.12 0.34 0.00 0.02 -0.17 -0.01 0.12 -0.29 31 1 0.39 -0.07 -0.24 0.05 0.14 -0.05 -0.20 0.18 0.10 32 1 0.00 -0.02 0.03 0.06 -0.06 0.06 0.00 -0.03 0.04 33 6 0.00 0.01 -0.04 0.01 0.10 -0.09 -0.02 0.05 -0.09 34 1 0.03 0.01 -0.05 0.10 0.09 -0.15 0.08 0.03 -0.15 35 1 -0.03 0.02 -0.04 -0.15 0.17 -0.06 -0.16 0.11 -0.07 36 1 0.00 0.02 -0.06 0.04 0.16 -0.19 -0.02 0.10 -0.19 37 1 0.02 0.01 -0.01 0.00 -0.03 0.03 0.02 -0.05 0.07 38 6 0.04 0.03 -0.01 -0.02 0.01 -0.08 0.00 0.05 -0.04 39 1 0.05 0.05 0.02 0.00 0.07 -0.02 0.09 0.10 0.07 40 1 0.03 0.01 -0.02 -0.06 -0.08 -0.15 -0.09 -0.07 -0.09 41 1 0.05 0.04 -0.04 -0.05 0.11 -0.15 -0.01 0.17 -0.17 42 1 0.01 -0.14 0.01 -0.01 0.25 -0.01 0.02 0.02 -0.05 43 1 -0.01 -0.11 0.00 0.01 0.26 0.01 0.02 0.00 -0.05 44 1 -0.09 0.02 -0.06 0.00 0.07 0.02 0.09 -0.10 0.07 45 1 0.00 -0.01 -0.03 0.06 -0.08 0.16 -0.09 0.07 -0.09 46 1 -0.06 0.05 0.04 0.05 0.11 0.15 0.00 -0.17 -0.17 16 17 18 A A A Frequencies -- 191.9220 215.7815 227.9429 Red. masses -- 2.2251 2.0273 2.7996 Frc consts -- 0.0483 0.0556 0.0857 IR Inten -- 0.0355 12.8684 0.1305 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 -0.02 -0.01 -0.01 -0.04 0.02 0.02 0.05 2 6 0.03 0.00 0.04 0.00 0.03 0.01 0.00 -0.03 -0.03 3 6 0.01 -0.01 0.05 -0.01 0.03 0.01 0.00 0.00 0.02 4 6 0.00 -0.03 0.02 0.00 0.00 -0.03 0.01 0.02 0.04 5 6 0.00 -0.01 0.01 -0.01 -0.04 -0.06 0.01 0.05 0.08 6 6 0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 7 6 0.04 0.02 0.04 0.00 0.03 0.02 -0.02 -0.07 -0.09 8 1 0.04 0.03 0.04 0.00 0.04 0.05 -0.03 -0.12 -0.16 9 6 0.01 0.01 -0.05 0.01 -0.01 0.03 0.00 0.01 0.00 10 1 -0.01 0.01 -0.08 0.02 0.00 0.05 -0.02 0.02 0.00 11 1 0.05 0.02 -0.07 -0.03 -0.01 0.05 0.00 0.03 0.00 12 1 -0.04 0.00 -0.05 0.04 0.00 0.03 0.02 0.02 0.00 13 1 -0.02 -0.03 -0.03 -0.01 -0.07 -0.10 0.02 0.09 0.14 14 6 0.00 -0.05 -0.02 0.05 0.05 -0.02 -0.01 -0.04 -0.04 15 1 -0.21 -0.17 0.12 -0.14 0.03 0.08 -0.01 -0.13 -0.01 16 1 0.16 0.15 0.07 0.20 0.22 0.07 -0.02 0.01 -0.07 17 1 0.04 -0.15 -0.30 0.13 -0.06 -0.21 -0.03 -0.05 -0.13 18 7 0.00 0.01 0.05 0.00 -0.06 0.04 0.00 0.03 0.02 19 6 0.01 0.15 0.03 -0.03 0.13 0.07 0.01 0.00 0.00 20 6 -0.01 0.14 -0.02 -0.03 -0.14 0.07 0.00 0.03 -0.01 21 7 0.00 0.01 -0.05 0.00 0.06 0.04 0.00 0.01 -0.02 22 6 -0.01 -0.01 -0.05 -0.01 -0.03 0.01 0.00 0.01 -0.02 23 6 -0.03 0.00 -0.04 0.00 -0.03 0.01 0.01 -0.05 0.05 24 6 -0.04 0.03 -0.05 0.00 -0.02 0.02 0.03 -0.13 0.17 25 6 -0.02 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 26 6 0.00 -0.01 -0.01 -0.01 0.04 -0.06 -0.03 0.11 -0.17 27 6 0.00 -0.03 -0.03 0.00 0.00 -0.03 -0.01 0.05 -0.07 28 6 0.00 -0.05 0.02 0.05 -0.05 -0.02 0.01 -0.06 0.09 29 1 -0.17 0.15 -0.08 0.21 -0.23 0.08 -0.02 0.10 0.13 30 1 -0.04 -0.16 0.31 0.13 0.06 -0.22 0.02 -0.11 0.33 31 1 0.22 -0.17 -0.12 -0.15 -0.02 0.09 0.06 -0.27 0.01 32 1 0.02 -0.03 0.02 -0.01 0.07 -0.10 -0.05 0.20 -0.29 33 6 -0.01 0.01 0.05 0.01 0.00 0.03 0.00 0.01 0.00 34 1 -0.06 0.02 0.08 -0.03 0.02 0.05 0.00 0.03 0.00 35 1 0.04 0.00 0.05 0.03 -0.01 0.03 -0.01 0.01 0.00 36 1 0.02 0.00 0.09 0.02 0.00 0.06 0.02 0.02 0.00 37 1 -0.05 0.03 -0.04 -0.01 -0.04 0.05 0.06 -0.23 0.30 38 6 -0.07 -0.08 0.02 -0.01 0.01 -0.04 -0.04 0.04 -0.09 39 1 -0.15 -0.16 -0.09 -0.02 0.05 -0.02 0.01 0.13 0.01 40 1 -0.01 0.00 0.05 0.00 -0.02 -0.08 -0.11 -0.11 -0.20 41 1 -0.09 -0.16 0.15 -0.01 0.03 -0.06 -0.08 0.20 -0.21 42 1 -0.03 0.20 -0.03 -0.07 -0.46 0.05 0.00 0.06 -0.01 43 1 0.03 0.21 0.03 -0.06 0.45 0.05 0.02 -0.04 0.01 44 1 0.14 -0.15 0.08 -0.02 -0.05 -0.02 0.00 0.06 0.00 45 1 0.01 0.00 -0.05 0.00 0.02 -0.08 0.06 -0.06 0.11 46 1 0.09 -0.16 -0.15 -0.01 -0.03 -0.07 0.04 0.10 0.11 19 20 21 A A A Frequencies -- 228.7564 246.8640 275.2345 Red. masses -- 2.5778 4.0820 2.5147 Frc consts -- 0.0795 0.1466 0.1122 IR Inten -- 0.8620 3.8223 0.1177 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.08 0.10 -0.04 -0.01 0.14 -0.03 -0.01 2 6 -0.01 -0.04 -0.06 0.02 0.03 0.02 0.00 0.03 -0.02 3 6 -0.01 0.00 0.00 0.01 0.09 0.12 -0.01 0.02 -0.02 4 6 0.01 0.05 0.06 0.02 0.02 0.03 -0.01 0.03 -0.02 5 6 0.03 0.11 0.16 0.01 -0.06 -0.08 0.00 0.05 -0.03 6 6 0.00 0.00 0.00 0.02 -0.05 -0.08 -0.01 0.04 -0.02 7 6 -0.03 -0.12 -0.16 0.00 -0.03 -0.07 -0.02 0.05 -0.03 8 1 -0.06 -0.21 -0.27 -0.01 -0.06 -0.10 -0.01 0.06 -0.04 9 6 0.00 0.00 0.00 0.06 0.02 0.06 0.02 -0.16 0.11 10 1 -0.01 0.00 -0.01 0.04 0.05 0.15 0.23 -0.23 0.13 11 1 0.00 0.02 0.00 -0.04 0.02 0.13 -0.14 -0.25 0.18 12 1 0.00 0.00 0.00 0.19 0.06 0.07 -0.01 -0.22 0.15 13 1 0.06 0.19 0.28 -0.01 -0.09 -0.13 -0.01 0.06 -0.03 14 6 0.00 -0.04 -0.10 0.06 0.02 -0.03 -0.08 0.00 0.01 15 1 -0.08 -0.24 0.01 0.14 0.00 -0.07 -0.08 -0.01 0.01 16 1 0.07 0.14 -0.11 0.00 0.02 -0.09 -0.09 -0.06 0.03 17 1 0.01 -0.12 -0.36 0.07 0.02 0.02 -0.14 0.04 0.02 18 7 0.00 -0.02 0.01 -0.01 0.13 0.14 -0.01 0.01 -0.01 19 6 -0.02 0.05 0.02 0.04 -0.11 0.08 -0.02 0.00 0.00 20 6 -0.02 -0.04 0.02 -0.04 -0.11 -0.08 -0.02 0.01 0.00 21 7 0.00 0.03 0.00 0.01 0.13 -0.14 -0.01 -0.01 -0.01 22 6 0.00 -0.01 0.00 -0.01 0.09 -0.12 -0.01 -0.02 -0.01 23 6 -0.01 0.01 -0.03 -0.02 0.03 -0.03 0.00 -0.03 -0.02 24 6 -0.02 0.05 -0.07 -0.01 -0.02 0.06 -0.02 -0.05 -0.03 25 6 0.00 0.00 0.00 -0.02 -0.05 0.08 -0.01 -0.03 -0.02 26 6 0.02 -0.05 0.07 -0.01 -0.07 0.09 0.00 -0.04 -0.03 27 6 0.01 -0.03 0.03 -0.02 0.01 -0.02 -0.01 -0.02 -0.01 28 6 0.01 0.01 -0.05 -0.06 0.02 0.02 -0.07 0.00 0.01 29 1 0.06 -0.11 -0.05 -0.01 0.01 0.09 -0.07 0.05 0.02 30 1 0.03 0.06 -0.21 -0.08 0.02 -0.03 -0.11 -0.04 0.02 31 1 -0.06 0.11 0.01 -0.14 0.02 0.06 -0.06 0.00 0.01 32 1 0.03 -0.09 0.13 0.01 -0.10 0.15 -0.01 -0.05 -0.03 33 6 0.00 0.01 0.00 -0.05 0.03 -0.06 0.01 0.14 0.09 34 1 0.00 0.00 0.00 0.05 0.00 -0.13 -0.10 0.22 0.16 35 1 0.00 0.01 0.01 -0.18 0.08 -0.04 -0.04 0.19 0.13 36 1 0.00 0.01 0.00 -0.06 0.07 -0.17 0.20 0.19 0.11 37 1 -0.03 0.09 -0.13 0.01 -0.05 0.09 -0.01 -0.05 -0.03 38 6 0.01 -0.03 0.03 -0.09 -0.05 0.02 0.12 0.03 -0.01 39 1 -0.01 -0.07 -0.01 -0.08 -0.14 -0.03 0.15 0.10 0.06 40 1 0.05 0.04 0.08 -0.14 -0.06 0.06 0.14 0.07 0.03 41 1 0.03 -0.10 0.09 -0.14 -0.03 0.07 0.21 -0.03 -0.08 42 1 -0.04 -0.15 0.01 -0.15 -0.28 -0.10 -0.03 0.02 0.00 43 1 -0.04 0.16 0.02 0.15 -0.28 0.10 -0.04 -0.01 0.00 44 1 -0.02 0.14 -0.02 0.08 -0.14 0.03 0.16 -0.11 0.06 45 1 0.10 -0.10 0.19 0.14 -0.06 -0.05 0.16 -0.07 0.03 46 1 0.06 0.20 0.20 0.15 -0.02 -0.07 0.23 0.03 -0.09 22 23 24 A A A Frequencies -- 277.0660 302.0367 318.8327 Red. masses -- 2.5338 2.7081 4.2424 Frc consts -- 0.1146 0.1456 0.2541 IR Inten -- 0.2959 0.5234 19.1374 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.01 0.13 -0.09 0.04 0.00 0.05 -0.02 2 6 0.00 0.02 -0.02 -0.03 0.00 0.03 0.00 -0.03 -0.10 3 6 -0.01 0.01 -0.02 -0.05 0.01 0.03 -0.05 -0.09 -0.15 4 6 -0.02 0.02 -0.02 -0.01 0.00 0.02 0.00 -0.04 -0.06 5 6 -0.01 0.05 -0.02 -0.02 -0.04 0.01 0.03 0.03 0.05 6 6 -0.01 0.04 -0.02 -0.02 -0.02 0.00 0.05 0.06 0.07 7 6 -0.02 0.04 -0.03 -0.03 0.00 0.01 0.03 0.06 0.06 8 1 -0.01 0.05 -0.03 -0.04 -0.01 0.01 0.03 0.11 0.14 9 6 0.01 -0.14 0.09 -0.03 0.05 -0.02 0.03 -0.03 -0.04 10 1 0.19 -0.20 0.11 -0.10 0.07 -0.01 0.08 -0.07 -0.12 11 1 -0.13 -0.22 0.16 0.00 0.07 -0.03 0.10 -0.06 -0.10 12 1 -0.02 -0.20 0.13 0.00 0.07 -0.03 -0.12 -0.08 -0.04 13 1 -0.01 0.06 -0.02 -0.03 -0.04 0.00 0.03 0.07 0.10 14 6 -0.10 -0.01 0.02 0.13 0.07 -0.05 0.08 0.05 0.00 15 1 -0.11 -0.03 0.03 0.17 0.09 -0.08 0.09 0.15 -0.04 16 1 -0.10 -0.08 0.05 0.12 0.19 -0.12 0.07 0.03 0.00 17 1 -0.16 0.04 0.01 0.25 -0.02 -0.04 0.13 0.03 0.10 18 7 0.00 0.00 -0.02 -0.07 0.05 -0.01 -0.03 -0.05 0.01 19 6 0.00 0.03 -0.01 -0.04 -0.03 -0.04 -0.16 -0.07 0.16 20 6 0.01 0.03 0.01 -0.04 0.03 -0.04 -0.16 0.07 0.16 21 7 0.00 0.00 0.02 -0.07 -0.05 -0.01 -0.03 0.05 0.01 22 6 0.01 0.01 0.02 -0.05 -0.01 0.03 -0.04 0.09 -0.15 23 6 0.00 0.02 0.02 -0.03 0.00 0.03 0.00 0.03 -0.10 24 6 0.02 0.05 0.03 -0.03 0.00 0.01 0.03 -0.06 0.05 25 6 0.02 0.04 0.02 -0.02 0.02 0.00 0.05 -0.06 0.07 26 6 0.01 0.06 0.03 -0.02 0.03 0.01 0.03 -0.03 0.06 27 6 0.02 0.03 0.02 -0.01 0.00 0.02 0.00 0.04 -0.06 28 6 0.11 -0.01 -0.02 0.13 -0.07 -0.05 0.08 -0.05 0.00 29 1 0.11 -0.09 -0.05 0.12 -0.19 -0.12 0.07 -0.02 0.00 30 1 0.18 0.04 -0.02 0.25 0.02 -0.04 0.13 -0.03 0.10 31 1 0.12 -0.02 -0.03 0.17 -0.09 -0.08 0.09 -0.15 -0.04 32 1 0.01 0.07 0.02 -0.03 0.04 0.00 0.03 -0.07 0.10 33 6 -0.01 -0.16 -0.11 -0.03 -0.05 -0.02 0.03 0.03 -0.04 34 1 0.13 -0.26 -0.18 -0.01 -0.07 -0.03 0.12 0.04 -0.10 35 1 0.06 -0.23 -0.16 0.00 -0.07 -0.03 -0.11 0.09 -0.03 36 1 -0.23 -0.23 -0.13 -0.10 -0.07 -0.01 0.06 0.08 -0.13 37 1 0.01 0.06 0.04 -0.04 0.01 0.01 0.03 -0.10 0.13 38 6 -0.11 -0.02 0.01 0.13 0.09 0.04 0.00 -0.05 -0.02 39 1 -0.13 -0.08 -0.05 0.17 0.20 0.14 0.02 -0.14 -0.05 40 1 -0.13 -0.06 -0.03 0.15 0.14 0.07 -0.03 -0.01 0.07 41 1 -0.19 0.03 0.07 0.24 0.03 -0.08 0.00 -0.08 0.03 42 1 0.02 0.04 0.01 -0.01 0.15 -0.03 -0.30 0.16 0.14 43 1 -0.02 0.04 -0.01 -0.01 -0.15 -0.03 -0.30 -0.16 0.14 44 1 0.11 -0.06 0.04 0.17 -0.20 0.14 0.02 0.14 -0.05 45 1 0.11 -0.05 0.02 0.15 -0.14 0.07 -0.02 0.01 0.06 46 1 0.16 0.03 -0.06 0.24 -0.03 -0.08 0.00 0.08 0.03 25 26 27 A A A Frequencies -- 323.7082 386.9590 401.0649 Red. masses -- 2.9427 3.9101 4.1926 Frc consts -- 0.1817 0.3450 0.3973 IR Inten -- 1.1062 9.7940 5.3578 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.03 0.07 -0.08 0.05 -0.03 0.00 0.00 2 6 -0.05 0.00 0.00 -0.06 -0.06 -0.04 0.03 -0.03 0.00 3 6 -0.05 -0.01 -0.02 -0.01 -0.03 -0.08 0.04 -0.03 0.00 4 6 -0.05 0.02 -0.01 0.02 -0.04 -0.06 -0.07 0.03 -0.03 5 6 -0.06 0.01 0.01 0.02 -0.01 0.03 -0.08 0.05 -0.01 6 6 -0.07 0.01 0.02 -0.01 0.01 0.09 -0.09 0.05 0.00 7 6 -0.06 0.01 0.01 -0.04 0.00 0.05 0.00 0.00 0.00 8 1 -0.05 0.03 0.02 -0.05 0.02 0.10 0.07 0.04 -0.04 9 6 -0.09 -0.01 0.02 -0.05 0.03 -0.04 -0.11 -0.04 0.05 10 1 -0.07 -0.01 0.02 -0.12 0.04 -0.10 0.00 -0.08 0.05 11 1 -0.09 -0.02 0.02 0.08 0.05 -0.12 -0.18 -0.09 0.08 12 1 -0.10 -0.01 0.02 -0.15 0.04 -0.06 -0.14 -0.08 0.07 13 1 -0.04 0.00 0.03 0.06 -0.01 0.05 -0.06 0.05 0.00 14 6 0.12 0.12 -0.09 -0.01 -0.03 0.03 0.04 0.12 -0.08 15 1 0.11 0.17 -0.10 0.00 0.04 0.00 0.04 0.17 -0.10 16 1 0.15 0.30 -0.14 -0.03 -0.14 0.06 0.06 0.26 -0.12 17 1 0.29 0.00 -0.10 -0.05 0.02 0.13 0.18 0.02 -0.08 18 7 -0.03 -0.08 -0.02 0.00 0.24 -0.07 0.10 -0.14 0.06 19 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.04 0.15 -0.12 0.01 20 6 0.02 -0.03 0.02 0.02 -0.02 0.04 0.15 0.12 0.01 21 7 0.03 -0.08 0.02 0.01 0.24 0.07 0.10 0.13 0.05 22 6 0.05 -0.01 0.02 0.01 -0.03 0.08 0.05 0.03 -0.01 23 6 0.05 0.00 0.00 0.06 -0.06 0.04 0.03 0.03 0.00 24 6 0.06 0.01 -0.01 0.04 0.00 -0.05 0.00 0.00 0.00 25 6 0.07 0.01 -0.02 0.01 0.01 -0.09 -0.09 -0.05 0.00 26 6 0.06 0.01 -0.02 -0.02 -0.01 -0.03 -0.08 -0.05 -0.01 27 6 0.05 0.02 0.01 -0.02 -0.04 0.06 -0.07 -0.03 -0.03 28 6 -0.12 0.13 0.09 0.01 -0.03 -0.03 0.04 -0.12 -0.08 29 1 -0.15 0.31 0.14 0.03 -0.14 -0.06 0.06 -0.26 -0.12 30 1 -0.29 0.00 0.10 0.05 0.02 -0.12 0.18 -0.02 -0.07 31 1 -0.11 0.17 0.10 0.00 0.04 0.00 0.04 -0.17 -0.10 32 1 0.04 0.01 -0.03 -0.05 -0.01 -0.05 -0.05 -0.05 0.00 33 6 0.09 -0.01 -0.02 0.05 0.03 0.04 -0.11 0.04 0.05 34 1 0.09 -0.01 -0.02 -0.08 0.07 0.12 -0.17 0.08 0.08 35 1 0.10 -0.02 -0.02 0.12 0.03 0.06 -0.16 0.08 0.08 36 1 0.07 -0.02 -0.01 0.14 0.03 0.10 -0.01 0.08 0.05 37 1 0.05 0.03 -0.02 0.05 0.01 -0.09 0.07 -0.03 -0.04 38 6 -0.08 -0.06 -0.03 -0.07 -0.08 -0.05 -0.03 0.00 0.01 39 1 -0.11 -0.13 -0.10 -0.13 -0.11 -0.12 -0.04 -0.05 -0.03 40 1 -0.10 -0.11 -0.07 -0.08 -0.17 -0.16 -0.04 -0.01 0.00 41 1 -0.18 0.01 0.05 -0.18 0.02 0.01 -0.07 0.02 0.05 42 1 0.03 0.05 0.02 0.06 -0.32 0.04 0.22 0.19 0.03 43 1 -0.02 0.05 -0.02 -0.06 -0.32 -0.04 0.22 -0.18 0.03 44 1 0.11 -0.13 0.10 0.13 -0.11 0.12 -0.04 0.05 -0.04 45 1 0.10 -0.11 0.07 0.08 -0.17 0.16 -0.04 0.02 0.00 46 1 0.18 0.01 -0.05 0.18 0.02 -0.01 -0.07 -0.01 0.05 28 29 30 A A A Frequencies -- 429.4403 430.7506 509.8965 Red. masses -- 4.3533 4.7318 3.5197 Frc consts -- 0.4730 0.5173 0.5392 IR Inten -- 0.0022 1.0424 0.9247 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 -0.03 0.07 -0.05 0.07 0.04 -0.04 2 6 -0.01 0.09 0.14 0.05 0.10 0.06 0.03 0.13 0.09 3 6 0.03 0.08 0.06 -0.05 0.02 0.09 0.02 0.05 -0.05 4 6 0.05 0.08 0.08 -0.01 0.03 0.13 -0.01 0.03 -0.13 5 6 0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.03 -0.04 0.08 6 6 -0.04 -0.12 -0.09 0.05 -0.04 -0.13 -0.01 -0.13 0.04 7 6 -0.04 -0.04 0.00 0.04 0.03 -0.05 0.00 -0.11 0.04 8 1 -0.06 -0.08 -0.04 0.02 0.01 -0.06 -0.09 -0.21 0.00 9 6 -0.02 0.04 0.01 0.11 -0.02 0.01 -0.03 0.01 0.00 10 1 -0.15 0.11 0.09 0.15 0.00 0.09 -0.20 0.08 0.02 11 1 -0.06 0.11 0.06 -0.02 -0.02 0.10 0.06 0.08 -0.04 12 1 0.19 0.11 0.00 0.26 0.00 0.04 0.04 0.08 -0.04 13 1 0.06 -0.06 -0.04 -0.09 0.00 -0.04 0.18 -0.02 0.21 14 6 -0.04 -0.02 0.01 0.04 0.00 -0.01 -0.09 0.07 -0.03 15 1 -0.01 -0.15 0.04 0.10 -0.11 0.00 -0.16 0.15 -0.01 16 1 -0.07 -0.05 -0.02 0.00 0.10 -0.09 -0.05 -0.05 0.08 17 1 -0.13 0.03 -0.07 0.07 -0.04 -0.07 -0.15 0.13 0.02 18 7 0.01 -0.02 -0.19 -0.09 -0.16 0.01 0.04 -0.05 -0.03 19 6 -0.04 -0.01 -0.13 -0.09 -0.15 -0.01 -0.03 -0.05 0.05 20 6 0.03 0.01 0.13 -0.09 0.15 -0.02 -0.03 0.04 0.04 21 7 -0.02 0.00 0.19 -0.09 0.16 -0.01 0.04 0.04 -0.04 22 6 -0.03 0.08 -0.05 -0.04 -0.03 0.10 0.02 -0.05 -0.05 23 6 0.01 0.08 -0.14 0.05 -0.11 0.07 0.02 -0.12 0.08 24 6 0.04 -0.05 0.00 0.04 -0.03 -0.06 0.00 0.10 0.04 25 6 0.04 -0.11 0.08 0.05 0.05 -0.14 -0.02 0.13 0.03 26 6 -0.02 -0.02 0.02 -0.01 0.02 -0.01 0.03 0.03 0.07 27 6 -0.05 0.08 -0.07 -0.01 -0.04 0.13 0.00 -0.03 -0.10 28 6 0.04 -0.02 -0.01 0.04 0.00 0.00 -0.08 -0.07 -0.03 29 1 0.07 -0.06 0.00 0.00 -0.09 -0.09 -0.05 0.04 0.06 30 1 0.13 0.03 0.06 0.06 0.04 -0.08 -0.14 -0.12 0.01 31 1 0.02 -0.14 -0.04 0.09 0.12 0.00 -0.14 -0.12 -0.01 32 1 -0.07 -0.06 0.03 -0.08 0.01 -0.04 0.16 0.02 0.18 33 6 0.03 0.04 0.00 0.11 0.01 0.01 -0.03 -0.01 0.00 34 1 0.08 0.10 -0.05 -0.05 0.02 0.12 0.02 -0.07 -0.02 35 1 -0.17 0.12 0.02 0.26 -0.01 0.04 0.07 -0.07 -0.04 36 1 0.14 0.12 -0.09 0.16 -0.01 0.11 -0.18 -0.07 0.02 37 1 0.06 -0.08 0.03 0.01 0.00 -0.07 -0.08 0.18 0.01 38 6 -0.02 -0.06 -0.03 -0.03 -0.07 -0.05 0.06 -0.03 -0.04 39 1 0.00 -0.23 -0.11 -0.08 -0.02 -0.07 0.02 0.15 0.04 40 1 -0.07 -0.01 0.09 -0.02 -0.17 -0.19 0.12 -0.07 -0.16 41 1 -0.07 -0.09 0.08 -0.11 0.04 -0.04 0.10 0.00 -0.13 42 1 0.21 0.09 0.16 -0.11 0.22 -0.02 -0.11 0.06 0.02 43 1 -0.21 0.06 -0.16 -0.09 -0.23 0.00 -0.11 -0.05 0.03 44 1 -0.01 -0.23 0.11 -0.08 0.05 -0.08 0.02 -0.16 0.04 45 1 0.07 0.00 -0.10 -0.03 0.17 -0.17 0.14 0.08 -0.18 46 1 0.06 -0.09 -0.08 -0.12 -0.03 -0.03 0.11 0.01 -0.15 31 32 33 A A A Frequencies -- 513.8290 520.2622 521.6191 Red. masses -- 3.4250 3.3147 3.5081 Frc consts -- 0.5328 0.5286 0.5624 IR Inten -- 0.4351 14.0836 2.7131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.05 -0.02 -0.01 0.01 -0.06 -0.06 0.05 2 6 -0.02 -0.12 -0.05 0.01 0.07 0.11 0.02 0.06 0.18 3 6 0.02 -0.04 0.02 -0.02 -0.01 0.03 0.01 -0.04 0.03 4 6 0.04 0.05 0.16 -0.03 -0.14 -0.12 0.00 -0.16 -0.12 5 6 -0.02 0.04 -0.09 0.00 0.06 0.03 0.01 0.12 0.00 6 6 -0.02 0.06 -0.08 0.02 0.07 0.00 -0.01 0.10 -0.05 7 6 0.00 0.09 0.00 -0.02 0.00 -0.08 -0.03 0.03 -0.11 8 1 0.10 0.22 0.08 -0.03 -0.09 -0.24 0.01 -0.05 -0.32 9 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 -0.03 0.03 0.08 -0.04 -0.03 0.11 -0.05 0.00 11 1 -0.12 -0.03 0.07 0.01 -0.04 -0.01 -0.08 -0.05 0.04 12 1 0.03 -0.03 0.04 -0.04 -0.03 0.01 -0.04 -0.05 0.03 13 1 -0.11 0.00 -0.21 -0.03 0.16 0.15 -0.04 0.26 0.15 14 6 0.06 -0.04 0.02 0.05 -0.04 0.02 0.09 -0.06 0.03 15 1 0.16 -0.21 0.02 -0.03 0.18 0.00 0.01 0.17 0.00 16 1 -0.01 0.06 -0.12 0.12 -0.06 0.11 0.17 -0.07 0.12 17 1 0.07 -0.07 -0.08 0.13 -0.07 0.14 0.20 -0.11 0.15 18 7 0.00 0.03 -0.04 -0.02 0.01 0.02 0.01 0.03 -0.01 19 6 0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 20 6 0.00 0.01 0.03 0.01 -0.01 -0.02 0.00 -0.01 0.01 21 7 0.01 0.03 0.03 -0.02 -0.02 0.02 -0.01 0.02 0.02 22 6 -0.01 -0.05 -0.02 -0.02 0.03 0.04 -0.01 -0.03 -0.02 23 6 0.02 -0.14 0.06 0.02 -0.08 0.15 -0.02 0.03 -0.13 24 6 0.00 0.11 0.00 -0.03 -0.01 -0.11 0.02 0.03 0.08 25 6 0.02 0.08 0.09 0.01 -0.09 -0.01 0.02 0.08 0.05 26 6 0.02 0.05 0.10 0.00 -0.09 0.03 -0.01 0.10 0.01 27 6 -0.04 0.04 -0.17 -0.03 0.18 -0.15 -0.01 -0.11 0.08 28 6 -0.08 -0.06 -0.02 0.07 0.06 0.03 -0.07 -0.05 -0.02 29 1 0.00 0.07 0.13 0.17 0.08 0.14 -0.12 -0.05 -0.08 30 1 -0.09 -0.09 0.08 0.18 0.10 0.18 -0.14 -0.08 -0.10 31 1 -0.19 -0.24 -0.02 -0.03 -0.22 0.00 -0.02 0.10 0.00 32 1 0.13 0.00 0.23 -0.04 -0.23 0.18 0.03 0.20 -0.09 33 6 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 34 1 0.12 -0.05 -0.07 0.00 0.05 0.00 0.07 -0.04 -0.03 35 1 0.00 -0.04 -0.05 -0.07 0.05 0.02 0.05 -0.03 -0.03 36 1 -0.12 -0.04 -0.03 0.11 0.05 -0.03 -0.08 -0.03 0.00 37 1 -0.12 0.25 -0.08 -0.03 0.10 -0.32 -0.02 -0.02 0.23 38 6 0.07 -0.06 -0.06 -0.04 0.02 0.03 0.05 -0.05 -0.05 39 1 0.02 0.11 0.01 -0.12 0.15 0.03 0.11 -0.13 -0.05 40 1 0.13 -0.10 -0.18 0.00 -0.09 -0.17 0.03 0.04 0.10 41 1 0.10 -0.04 -0.14 -0.10 0.12 0.00 0.11 -0.14 -0.04 42 1 0.03 -0.05 0.03 0.05 0.00 -0.01 0.02 -0.05 0.01 43 1 -0.04 -0.05 -0.03 0.05 0.01 -0.01 0.00 -0.05 -0.01 44 1 -0.02 0.09 0.00 -0.08 -0.10 0.02 -0.14 -0.17 0.06 45 1 -0.11 -0.09 0.16 0.01 0.07 -0.13 -0.03 0.06 -0.15 46 1 -0.09 -0.04 0.13 -0.06 -0.08 -0.01 -0.14 -0.17 0.04 34 35 36 A A A Frequencies -- 538.4739 544.0574 572.5872 Red. masses -- 4.5361 5.5049 4.0366 Frc consts -- 0.7749 0.9600 0.7797 IR Inten -- 8.2192 0.0446 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 -0.10 -0.04 -0.09 0.08 -0.06 -0.10 0.09 2 6 0.02 0.02 -0.12 0.11 -0.11 0.06 0.00 -0.06 0.04 3 6 -0.07 0.03 0.07 0.18 0.00 -0.01 0.01 0.00 0.02 4 6 -0.11 -0.06 -0.02 0.04 0.09 -0.08 -0.04 0.04 -0.04 5 6 -0.07 -0.11 0.06 0.03 0.06 -0.07 0.00 0.01 -0.01 6 6 0.07 0.02 0.14 -0.07 0.01 0.03 0.06 0.02 0.01 7 6 0.04 -0.05 -0.01 0.09 -0.09 0.03 0.02 -0.02 0.00 8 1 -0.06 -0.15 -0.03 0.21 -0.05 -0.07 0.03 -0.04 -0.04 9 6 0.07 -0.02 0.00 -0.13 0.00 0.03 0.13 -0.01 -0.03 10 1 0.09 -0.05 -0.07 -0.10 -0.01 0.03 0.15 -0.01 -0.04 11 1 0.17 -0.05 -0.08 -0.13 -0.02 0.03 0.14 -0.01 -0.04 12 1 -0.10 -0.04 -0.02 -0.16 -0.01 0.04 0.10 -0.01 -0.03 13 1 -0.11 -0.15 -0.01 0.14 -0.02 -0.09 0.00 -0.01 -0.04 14 6 -0.04 0.03 -0.01 -0.07 0.12 -0.06 -0.09 0.12 -0.06 15 1 -0.06 0.13 -0.03 -0.09 0.11 -0.05 -0.10 0.15 -0.07 16 1 -0.01 0.06 0.01 -0.06 0.06 -0.03 -0.07 0.12 -0.05 17 1 0.04 -0.02 0.04 -0.12 0.15 -0.07 -0.07 0.12 -0.04 18 7 -0.07 0.01 0.10 0.16 0.01 0.01 -0.01 0.00 0.00 19 6 0.09 0.01 -0.08 0.07 0.00 0.07 -0.01 -0.01 0.00 20 6 0.08 -0.01 -0.08 -0.08 0.00 -0.06 -0.01 0.01 -0.01 21 7 -0.08 -0.01 0.10 -0.15 0.01 -0.02 -0.03 0.03 0.01 22 6 -0.08 -0.03 0.07 -0.18 0.01 0.00 -0.01 -0.03 0.04 23 6 0.01 -0.02 -0.12 -0.11 -0.11 -0.05 -0.05 0.08 0.05 24 6 0.03 0.05 -0.01 -0.10 -0.10 -0.03 -0.01 0.02 -0.02 25 6 0.08 -0.02 0.14 0.07 0.01 -0.04 0.11 -0.04 0.04 26 6 -0.08 0.12 0.06 -0.02 0.05 0.06 0.02 -0.01 -0.04 27 6 -0.11 0.06 -0.02 -0.03 0.09 0.08 -0.04 -0.06 -0.06 28 6 -0.04 -0.02 -0.01 0.08 0.12 0.07 -0.12 -0.16 -0.09 29 1 -0.01 -0.06 0.01 0.06 0.07 0.03 -0.10 -0.13 -0.05 30 1 0.05 0.03 0.05 0.12 0.15 0.06 -0.13 -0.18 -0.06 31 1 -0.06 -0.12 -0.03 0.10 0.12 0.05 -0.15 -0.20 -0.08 32 1 -0.12 0.15 -0.01 -0.13 -0.03 0.08 0.01 0.04 -0.11 33 6 0.08 0.02 0.00 0.13 0.00 -0.03 0.22 0.00 -0.04 34 1 0.20 0.04 -0.09 0.11 -0.02 -0.02 0.28 0.01 -0.09 35 1 -0.08 0.05 -0.03 0.16 -0.01 -0.03 0.14 0.01 -0.06 36 1 0.07 0.05 -0.07 0.10 -0.02 -0.02 0.22 0.02 -0.08 37 1 -0.07 0.14 -0.03 -0.21 -0.06 0.06 -0.02 0.08 -0.09 38 6 0.06 -0.12 -0.10 0.04 -0.08 -0.07 -0.09 0.16 0.14 39 1 0.09 -0.19 -0.12 0.05 0.01 0.00 -0.08 0.14 0.14 40 1 0.04 -0.07 0.00 0.07 -0.03 -0.04 -0.10 0.19 0.18 41 1 0.07 -0.16 -0.06 0.13 -0.14 -0.15 -0.08 0.13 0.15 42 1 0.29 -0.03 -0.04 -0.12 -0.02 -0.06 0.00 -0.02 -0.01 43 1 0.29 0.02 -0.04 0.10 -0.02 0.07 0.00 -0.04 0.00 44 1 0.09 0.19 -0.12 -0.06 -0.01 0.01 -0.05 -0.07 0.08 45 1 0.04 0.07 -0.01 -0.07 -0.04 0.05 -0.07 -0.10 0.09 46 1 0.07 0.16 -0.06 -0.13 -0.16 0.15 -0.08 -0.11 0.11 37 38 39 A A A Frequencies -- 573.8553 584.4431 599.6179 Red. masses -- 4.0029 3.3786 3.5700 Frc consts -- 0.7767 0.6799 0.7563 IR Inten -- 0.2045 0.2599 2.9929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.15 0.13 -0.01 -0.02 0.01 0.00 -0.01 0.01 2 6 -0.09 -0.06 0.03 0.06 -0.01 0.04 -0.08 0.02 -0.02 3 6 -0.04 0.04 0.03 -0.03 -0.10 -0.06 0.01 0.09 0.05 4 6 -0.02 0.05 -0.06 -0.10 0.00 0.02 0.10 0.03 -0.01 5 6 0.04 0.00 -0.04 -0.07 0.02 0.11 0.08 -0.02 -0.11 6 6 0.12 0.05 0.05 0.00 -0.09 -0.14 0.02 0.08 0.13 7 6 -0.05 0.00 -0.02 0.08 0.01 0.06 -0.10 -0.01 -0.06 8 1 -0.09 -0.07 -0.08 0.13 0.13 0.19 -0.17 -0.15 -0.20 9 6 0.23 0.00 -0.05 0.08 -0.02 -0.02 -0.03 0.02 0.01 10 1 0.23 -0.01 -0.09 0.08 0.00 0.07 -0.05 0.01 -0.08 11 1 0.31 0.00 -0.10 -0.06 0.00 0.09 0.12 0.01 -0.10 12 1 0.14 0.00 -0.07 0.28 0.00 0.02 -0.21 0.01 -0.03 13 1 0.02 -0.04 -0.12 -0.07 0.15 0.28 0.08 -0.16 -0.29 14 6 -0.11 0.13 -0.07 -0.05 0.07 -0.04 0.03 -0.04 0.03 15 1 -0.14 0.17 -0.06 0.00 0.09 -0.07 -0.01 -0.07 0.06 16 1 -0.08 0.09 -0.02 -0.07 0.18 -0.11 0.04 -0.15 0.09 17 1 -0.13 0.16 -0.05 0.05 0.00 -0.03 -0.08 0.04 0.01 18 7 -0.04 -0.04 0.01 -0.01 0.08 -0.01 0.00 -0.12 0.00 19 6 -0.02 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.08 0.02 20 6 0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 0.08 0.01 21 7 0.03 -0.04 0.00 0.02 0.08 0.01 0.01 0.11 -0.01 22 6 0.03 0.04 -0.02 0.03 -0.09 0.06 0.02 -0.10 0.06 23 6 0.08 -0.03 -0.01 -0.06 -0.01 -0.05 -0.08 -0.02 -0.02 24 6 0.06 0.01 0.02 -0.08 0.01 -0.05 -0.10 0.02 -0.06 25 6 -0.08 0.03 -0.03 -0.01 -0.08 0.13 0.01 -0.09 0.14 26 6 -0.03 0.00 0.04 0.06 0.02 -0.10 0.07 0.02 -0.11 27 6 0.00 0.03 0.03 0.10 0.00 -0.01 0.10 -0.03 -0.01 28 6 0.05 0.06 0.03 0.06 0.08 0.05 0.03 0.04 0.03 29 1 0.04 0.02 -0.01 0.07 0.18 0.11 0.05 0.15 0.09 30 1 0.08 0.09 0.02 -0.04 0.01 0.03 -0.08 -0.04 0.02 31 1 0.08 0.08 0.02 0.01 0.09 0.08 -0.01 0.07 0.06 32 1 -0.02 -0.03 0.10 0.07 0.14 -0.26 0.08 0.17 -0.31 33 6 -0.15 0.01 0.03 -0.09 -0.02 0.02 -0.04 -0.03 0.01 34 1 -0.21 0.01 0.08 0.06 0.00 -0.09 0.13 -0.01 -0.11 35 1 -0.09 0.01 0.05 -0.25 0.00 -0.02 -0.21 -0.01 -0.04 36 1 -0.12 0.00 0.06 -0.12 0.00 -0.06 -0.09 0.00 -0.07 37 1 0.10 -0.04 0.05 -0.13 0.12 -0.17 -0.17 0.16 -0.22 38 6 0.06 -0.09 -0.08 0.02 -0.02 -0.02 0.00 0.00 0.00 39 1 0.03 -0.11 -0.11 0.05 -0.03 0.00 0.03 0.02 0.04 40 1 0.04 -0.15 -0.13 0.02 0.05 0.07 0.02 0.08 0.08 41 1 0.00 -0.03 -0.06 0.09 -0.11 -0.04 0.09 -0.09 -0.03 42 1 0.01 0.09 0.01 0.01 -0.19 0.00 -0.04 0.04 0.01 43 1 -0.01 0.08 -0.01 -0.01 -0.18 0.00 -0.04 -0.04 0.01 44 1 -0.06 -0.16 0.16 -0.04 -0.03 -0.01 0.03 -0.03 0.05 45 1 -0.08 -0.21 0.20 -0.02 0.06 -0.08 0.02 -0.08 0.08 46 1 -0.04 -0.09 0.12 -0.09 -0.10 0.03 0.09 0.09 -0.03 40 41 42 A A A Frequencies -- 604.9772 625.4393 750.4178 Red. masses -- 3.5137 3.4656 4.2998 Frc consts -- 0.7577 0.7987 1.4266 IR Inten -- 3.7278 3.2779 6.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.01 0.01 0.00 0.00 0.03 0.00 2 6 0.08 -0.02 0.01 0.14 -0.03 0.05 -0.05 0.09 0.07 3 6 0.00 0.01 0.10 0.06 0.00 0.05 -0.02 -0.10 -0.14 4 6 -0.09 -0.03 0.04 -0.03 0.01 0.03 -0.06 0.03 0.12 5 6 -0.11 -0.08 -0.01 -0.05 -0.04 -0.04 -0.10 -0.08 0.00 6 6 0.03 0.09 0.11 -0.01 0.07 0.08 0.02 0.04 0.05 7 6 0.08 -0.07 -0.06 0.12 -0.10 -0.04 -0.10 0.00 -0.06 8 1 0.07 -0.19 -0.24 0.18 -0.17 -0.24 -0.18 -0.11 -0.14 9 6 0.02 -0.01 0.02 -0.07 0.00 0.03 0.09 0.00 -0.01 10 1 0.15 -0.07 -0.04 0.04 -0.06 -0.01 0.12 -0.02 -0.03 11 1 0.05 -0.08 -0.03 -0.07 -0.07 0.01 0.12 -0.02 -0.04 12 1 -0.16 -0.07 0.02 -0.20 -0.06 0.04 0.02 -0.01 -0.02 13 1 -0.20 -0.17 -0.19 -0.08 -0.14 -0.19 -0.22 -0.13 -0.14 14 6 -0.01 0.03 -0.01 -0.01 0.03 -0.01 0.00 -0.01 0.03 15 1 0.02 0.09 -0.04 0.02 0.03 -0.02 0.12 -0.13 0.00 16 1 -0.01 0.13 -0.06 -0.02 0.07 -0.04 -0.07 0.14 -0.12 17 1 0.11 -0.05 0.04 0.04 0.00 0.01 0.09 -0.09 -0.02 18 7 -0.02 0.06 -0.10 0.00 0.06 -0.10 0.14 0.03 -0.07 19 6 -0.02 0.00 -0.09 -0.12 0.02 0.01 0.05 0.03 0.06 20 6 0.02 0.01 0.09 -0.12 -0.02 0.01 0.05 -0.03 0.06 21 7 0.02 0.06 0.10 0.00 -0.06 -0.10 0.14 -0.03 -0.07 22 6 0.00 0.01 -0.10 0.06 0.00 0.05 -0.02 0.10 -0.15 23 6 -0.09 -0.02 -0.01 0.14 0.03 0.04 -0.05 -0.09 0.08 24 6 -0.09 -0.07 0.06 0.12 0.09 -0.04 -0.10 0.00 -0.06 25 6 -0.03 0.09 -0.10 -0.01 -0.07 0.08 0.02 -0.05 0.05 26 6 0.11 -0.08 0.01 -0.05 0.04 -0.04 -0.11 0.08 0.00 27 6 0.10 -0.03 -0.05 -0.02 -0.01 0.03 -0.06 -0.03 0.13 28 6 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.00 0.01 0.03 29 1 0.02 0.14 0.06 -0.02 -0.07 -0.04 -0.07 -0.15 -0.13 30 1 -0.11 -0.05 -0.03 0.03 0.00 0.01 0.09 0.09 -0.03 31 1 -0.02 0.09 0.05 0.02 -0.03 -0.02 0.12 0.13 0.00 32 1 0.20 -0.17 0.18 -0.07 0.14 -0.19 -0.22 0.13 -0.14 33 6 -0.03 -0.01 -0.02 -0.07 0.00 0.03 0.09 0.00 -0.01 34 1 -0.07 -0.09 0.02 -0.05 0.07 0.01 0.14 0.02 -0.04 35 1 0.15 -0.07 -0.02 -0.21 0.05 0.04 0.02 0.01 -0.02 36 1 -0.13 -0.07 0.03 0.02 0.05 0.00 0.11 0.01 -0.03 37 1 -0.08 -0.18 0.24 0.17 0.17 -0.24 -0.18 0.11 -0.14 38 6 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 -0.03 0.00 39 1 -0.01 0.13 0.09 -0.02 -0.11 -0.08 -0.04 0.17 0.09 40 1 0.03 0.08 0.03 -0.03 -0.09 -0.06 0.08 -0.04 -0.11 41 1 0.08 -0.02 -0.07 -0.12 0.09 0.10 0.07 -0.03 -0.11 42 1 0.12 -0.09 0.11 -0.28 0.02 -0.02 -0.06 0.02 0.04 43 1 -0.12 -0.09 -0.11 -0.28 -0.02 -0.02 -0.06 -0.02 0.04 44 1 0.01 0.13 -0.08 -0.02 0.11 -0.09 -0.04 -0.17 0.09 45 1 -0.03 0.07 -0.02 -0.03 0.10 -0.06 0.08 0.03 -0.10 46 1 -0.07 -0.02 0.06 -0.12 -0.09 0.10 0.07 0.03 -0.11 43 44 45 A A A Frequencies -- 760.1958 794.1864 834.0613 Red. masses -- 4.0677 4.7528 5.1915 Frc consts -- 1.3850 1.7662 2.1278 IR Inten -- 2.1992 11.9808 0.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.01 0.01 0.03 0.01 -0.02 0.02 2 6 0.01 0.10 0.11 0.05 0.05 0.08 0.07 -0.01 0.01 3 6 -0.04 -0.16 -0.21 -0.06 -0.15 -0.17 -0.10 -0.04 0.00 4 6 0.02 0.08 0.12 0.07 0.07 0.05 0.08 0.02 -0.02 5 6 -0.01 -0.04 -0.06 0.09 0.01 -0.09 0.12 0.04 -0.07 6 6 0.02 0.05 0.07 0.01 0.02 0.04 0.02 0.00 0.00 7 6 -0.04 -0.04 -0.06 0.05 -0.06 -0.04 0.12 -0.05 -0.01 8 1 -0.08 -0.15 -0.19 0.08 -0.05 -0.07 0.20 0.02 0.00 9 6 0.02 0.01 0.01 -0.06 0.01 0.02 -0.10 0.01 0.03 10 1 0.03 -0.01 -0.03 -0.07 0.00 -0.02 -0.10 0.00 0.00 11 1 0.08 -0.01 -0.04 0.00 0.00 -0.02 -0.08 -0.01 0.01 12 1 -0.08 -0.01 -0.01 -0.14 0.00 0.01 -0.14 0.00 0.02 13 1 -0.04 -0.14 -0.20 0.16 -0.02 -0.08 0.23 0.05 0.02 14 6 0.00 0.02 0.02 -0.01 0.04 0.00 0.00 0.05 -0.02 15 1 0.10 -0.19 0.03 0.03 -0.15 0.03 -0.06 -0.04 0.03 16 1 -0.09 0.08 -0.11 -0.07 -0.01 -0.05 -0.01 -0.10 0.04 17 1 -0.04 0.02 -0.09 -0.15 0.12 -0.12 -0.18 0.16 -0.07 18 7 0.02 0.01 0.03 -0.15 0.01 0.16 -0.27 0.00 0.08 19 6 0.00 0.02 0.05 0.02 0.03 -0.06 -0.12 0.00 -0.08 20 6 0.00 0.02 -0.05 0.02 -0.03 -0.06 0.12 0.00 0.08 21 7 -0.02 0.01 -0.04 -0.14 -0.01 0.16 0.27 0.00 -0.08 22 6 0.03 -0.16 0.21 -0.06 0.15 -0.17 0.10 -0.04 0.01 23 6 -0.01 0.09 -0.11 0.05 -0.05 0.08 -0.07 -0.01 -0.01 24 6 0.04 -0.04 0.06 0.04 0.06 -0.04 -0.12 -0.05 0.01 25 6 -0.01 0.05 -0.07 0.01 -0.02 0.04 -0.02 0.00 0.00 26 6 0.01 -0.04 0.06 0.09 -0.01 -0.09 -0.13 0.04 0.07 27 6 -0.02 0.08 -0.11 0.07 -0.07 0.05 -0.08 0.02 0.02 28 6 0.00 0.02 -0.02 -0.01 -0.04 0.00 0.00 0.05 0.02 29 1 0.09 0.08 0.11 -0.07 0.01 -0.05 0.01 -0.11 -0.04 30 1 0.04 0.02 0.09 -0.15 -0.12 -0.12 0.18 0.17 0.07 31 1 -0.10 -0.19 -0.03 0.03 0.15 0.03 0.06 -0.04 -0.03 32 1 0.04 -0.13 0.20 0.16 0.02 -0.09 -0.23 0.04 -0.01 33 6 -0.02 0.01 -0.01 -0.06 -0.01 0.02 0.10 0.01 -0.02 34 1 -0.08 -0.01 0.04 0.00 0.00 -0.02 0.08 -0.01 -0.01 35 1 0.07 0.00 0.01 -0.13 0.00 0.00 0.13 0.00 -0.02 36 1 -0.02 -0.01 0.03 -0.08 0.00 -0.01 0.10 0.00 -0.01 37 1 0.08 -0.14 0.18 0.08 0.05 -0.07 -0.20 0.01 0.01 38 6 0.00 0.02 -0.02 0.01 -0.01 0.03 -0.01 -0.02 -0.02 39 1 0.08 -0.19 -0.07 -0.09 0.11 0.02 0.04 0.05 0.06 40 1 -0.08 0.10 0.18 0.05 -0.13 -0.18 0.03 0.09 0.07 41 1 0.00 -0.06 0.06 -0.08 0.12 0.01 0.14 -0.15 -0.12 42 1 -0.06 -0.15 -0.07 0.29 -0.01 0.00 0.16 0.01 0.08 43 1 0.06 -0.15 0.07 0.29 0.01 0.00 -0.16 0.01 -0.08 44 1 -0.08 -0.19 0.08 -0.09 -0.11 0.02 -0.04 0.05 -0.07 45 1 0.09 0.10 -0.19 0.05 0.13 -0.19 -0.03 0.09 -0.07 46 1 0.00 -0.06 -0.06 -0.08 -0.13 0.02 -0.14 -0.15 0.12 46 47 48 A A A Frequencies -- 872.7211 873.6508 898.3436 Red. masses -- 1.3019 1.3024 1.3134 Frc consts -- 0.5842 0.5857 0.6245 IR Inten -- 12.8171 30.2257 0.2344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.01 0.03 0.04 -0.02 -0.06 -0.08 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.01 0.02 0.02 0.00 0.00 0.00 7 6 0.01 0.03 0.04 -0.01 -0.05 -0.07 0.00 0.00 0.00 8 1 -0.05 -0.17 -0.24 0.08 0.31 0.42 0.00 -0.01 -0.02 9 6 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.00 0.00 0.00 10 1 -0.04 0.02 0.05 0.07 -0.04 -0.09 0.00 0.00 0.00 11 1 -0.06 0.03 0.04 0.11 -0.06 -0.07 0.00 0.00 0.00 12 1 0.11 0.02 0.00 -0.20 -0.03 0.00 0.00 0.00 0.00 13 1 -0.04 -0.18 -0.27 0.08 0.33 0.49 0.00 0.02 0.02 14 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.03 0.05 -0.01 0.05 -0.08 0.01 0.00 0.00 0.00 16 1 0.02 -0.02 0.03 -0.04 0.03 -0.05 0.00 0.00 0.00 17 1 0.00 0.01 0.03 0.00 -0.01 -0.05 0.00 0.00 0.00 18 7 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 6 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 24 6 -0.01 0.05 -0.07 -0.01 0.03 -0.04 -0.02 0.07 -0.10 25 6 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 26 6 -0.02 0.06 -0.08 -0.01 0.03 -0.04 0.02 -0.06 0.09 27 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 28 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.02 29 1 -0.04 -0.04 -0.05 -0.02 -0.02 -0.03 0.05 0.04 0.06 30 1 0.00 0.01 -0.05 0.00 0.00 -0.03 0.02 0.01 0.07 31 1 0.06 0.09 0.01 0.03 0.05 0.01 -0.06 -0.11 -0.02 32 1 0.08 -0.33 0.49 0.05 -0.19 0.28 -0.10 0.35 -0.51 33 6 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 34 1 0.14 0.05 -0.07 0.08 0.03 -0.04 -0.01 0.01 0.00 35 1 -0.20 0.03 0.00 -0.11 0.02 0.00 -0.01 0.01 0.01 36 1 0.04 0.05 -0.09 0.02 0.03 -0.05 0.02 0.00 0.00 37 1 0.08 -0.30 0.41 0.05 -0.17 0.23 0.12 -0.42 0.56 38 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 39 1 -0.03 0.07 0.03 -0.02 0.03 0.01 -0.06 0.10 0.03 40 1 0.03 -0.03 -0.06 0.02 -0.02 -0.03 0.05 -0.06 -0.11 41 1 0.00 0.03 -0.03 0.00 0.02 -0.02 -0.01 0.06 -0.04 42 1 -0.01 -0.05 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 43 1 -0.01 -0.04 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 44 1 0.02 0.04 -0.02 -0.03 -0.07 0.03 0.00 0.00 0.00 45 1 -0.02 -0.02 0.04 0.03 0.03 -0.06 0.00 0.00 0.00 46 1 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 898.7450 941.5981 950.8806 Red. masses -- 1.3124 2.3643 2.5598 Frc consts -- 0.6246 1.2350 1.3637 IR Inten -- 0.2464 7.6445 5.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.06 0.04 -0.05 -0.07 -0.05 0.05 2 6 0.00 0.01 0.01 -0.01 -0.05 0.04 0.01 0.06 -0.05 3 6 0.00 0.01 0.00 0.02 -0.08 0.08 -0.02 0.09 -0.07 4 6 0.00 -0.01 -0.01 0.03 -0.05 0.03 -0.02 0.07 -0.04 5 6 0.02 0.06 0.09 0.07 0.03 -0.04 -0.07 -0.04 0.04 6 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 7 6 -0.02 -0.07 -0.09 -0.09 0.04 -0.02 0.10 -0.04 0.02 8 1 0.11 0.42 0.56 -0.09 0.08 0.05 0.10 -0.07 -0.02 9 6 0.00 0.01 0.00 0.00 -0.03 0.02 -0.01 0.04 -0.03 10 1 0.03 0.00 0.00 -0.23 0.05 -0.01 0.27 -0.05 0.00 11 1 -0.02 -0.01 0.00 0.20 0.07 -0.07 -0.23 -0.08 0.08 12 1 -0.01 -0.02 0.01 0.01 0.08 -0.07 -0.02 -0.09 0.08 13 1 -0.10 -0.35 -0.52 0.08 0.04 -0.02 -0.08 -0.04 0.04 14 6 0.00 -0.01 -0.02 -0.06 0.05 -0.03 0.08 -0.05 0.02 15 1 -0.07 0.11 -0.02 -0.02 0.12 -0.07 0.00 -0.13 0.09 16 1 0.06 -0.04 0.06 -0.06 0.17 -0.08 0.08 -0.24 0.11 17 1 0.02 -0.01 0.07 0.04 -0.01 0.01 -0.09 0.06 -0.01 18 7 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.02 19 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.01 -0.03 0.00 20 6 0.00 0.00 0.00 -0.01 0.05 0.02 0.01 0.03 0.00 21 7 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.01 0.02 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.08 -0.02 -0.09 -0.07 23 6 0.00 0.00 0.00 0.01 -0.05 -0.04 0.01 -0.06 -0.05 24 6 0.00 0.00 0.00 0.09 0.04 0.02 0.10 0.04 0.02 25 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 26 6 0.00 0.00 0.00 -0.07 0.03 0.04 -0.08 0.04 0.04 27 6 0.00 0.00 0.00 -0.03 -0.05 -0.03 -0.02 -0.07 -0.04 28 6 0.00 0.00 0.00 0.06 0.05 0.03 0.08 0.05 0.02 29 1 0.00 0.00 0.00 0.06 0.17 0.08 0.08 0.24 0.11 30 1 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.09 -0.06 -0.01 31 1 0.00 0.00 0.00 0.02 0.12 0.07 0.00 0.13 0.09 32 1 0.00 0.01 -0.02 -0.08 0.04 0.02 -0.08 0.05 0.04 33 6 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.04 -0.03 34 1 0.00 0.00 0.00 -0.17 0.08 0.07 -0.20 0.09 0.08 35 1 0.00 0.00 0.00 -0.05 0.07 0.08 -0.07 0.09 0.09 36 1 0.00 0.00 0.00 0.24 0.04 0.00 0.28 0.05 0.00 37 1 0.00 -0.02 0.02 0.09 0.08 -0.04 0.10 0.07 -0.02 38 6 0.00 0.00 0.00 -0.06 0.04 0.05 -0.07 0.05 0.05 39 1 0.00 0.00 0.00 -0.02 0.17 0.15 -0.02 0.20 0.18 40 1 0.00 0.00 0.00 0.01 0.13 0.08 0.02 0.17 0.11 41 1 0.00 0.00 0.00 0.05 -0.02 -0.04 0.08 -0.05 -0.06 42 1 0.00 0.01 0.00 -0.02 -0.40 0.01 0.05 -0.08 0.00 43 1 0.00 0.01 0.00 0.02 -0.40 -0.01 0.04 0.08 0.00 44 1 -0.06 -0.10 0.04 0.02 0.17 -0.15 -0.02 -0.20 0.18 45 1 0.05 0.06 -0.11 -0.01 0.13 -0.08 0.02 -0.17 0.10 46 1 -0.01 -0.06 -0.04 -0.05 -0.02 0.04 0.08 0.05 -0.06 52 53 54 A A A Frequencies -- 973.0329 973.4644 982.5768 Red. masses -- 3.6708 2.9104 1.5841 Frc consts -- 2.0477 1.6250 0.9011 IR Inten -- 0.9518 0.4455 3.4000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.04 0.02 0.05 -0.03 -0.03 0.01 -0.01 2 6 -0.02 -0.03 0.02 -0.02 -0.04 0.02 -0.01 0.01 -0.01 3 6 0.03 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.02 0.02 4 6 -0.03 0.02 -0.02 -0.03 0.00 -0.01 -0.01 0.03 -0.02 5 6 -0.02 0.17 -0.11 0.00 0.15 -0.10 -0.03 0.04 -0.02 6 6 -0.10 0.00 0.02 -0.08 0.00 0.02 -0.03 0.00 0.00 7 6 0.01 -0.16 0.12 0.00 -0.13 0.10 0.03 -0.06 0.03 8 1 0.00 -0.18 0.12 -0.01 -0.15 0.08 0.03 -0.05 0.06 9 6 0.09 0.00 -0.02 0.08 -0.01 -0.01 0.02 0.02 -0.02 10 1 0.12 -0.01 -0.01 0.03 0.01 -0.01 0.14 -0.02 -0.01 11 1 0.11 0.01 -0.03 0.14 0.03 -0.04 -0.04 -0.03 0.02 12 1 0.13 0.01 -0.02 0.12 0.03 -0.04 0.02 -0.03 0.02 13 1 -0.03 0.16 -0.13 -0.01 0.14 -0.13 -0.02 0.05 -0.01 14 6 0.00 -0.05 0.05 -0.02 -0.04 0.04 0.04 -0.02 0.00 15 1 0.12 -0.01 -0.03 0.12 0.02 -0.05 -0.01 -0.04 0.04 16 1 -0.01 0.15 -0.08 -0.04 0.22 -0.11 0.04 -0.11 0.05 17 1 0.20 -0.20 0.05 0.21 -0.21 0.05 -0.04 0.04 0.01 18 7 -0.02 0.00 0.02 -0.03 0.03 0.01 -0.01 -0.05 0.00 19 6 -0.01 -0.01 -0.01 -0.01 -0.05 -0.01 -0.01 0.08 -0.01 20 6 -0.01 0.02 -0.01 0.01 -0.05 0.01 0.01 0.08 0.01 21 7 -0.03 0.00 0.02 0.03 0.03 -0.01 0.01 -0.05 0.00 22 6 0.03 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.02 -0.01 23 6 -0.02 0.03 0.02 0.01 -0.04 -0.02 0.01 0.01 0.01 24 6 0.01 0.17 0.12 0.00 -0.12 -0.10 -0.03 -0.06 -0.03 25 6 -0.10 0.00 0.02 0.08 0.00 -0.02 0.03 0.00 0.00 26 6 -0.02 -0.18 -0.11 0.00 0.15 0.09 0.03 0.04 0.02 27 6 -0.04 -0.02 -0.02 0.02 0.00 0.01 0.01 0.03 0.02 28 6 0.00 0.06 0.05 0.02 -0.04 -0.04 -0.04 -0.02 0.00 29 1 -0.01 -0.17 -0.08 0.04 0.21 0.10 -0.04 -0.11 -0.05 30 1 0.21 0.21 0.05 -0.20 -0.20 -0.04 0.04 0.04 -0.01 31 1 0.13 0.01 -0.03 -0.11 0.02 0.05 0.01 -0.04 -0.04 32 1 -0.03 -0.16 -0.14 0.01 0.13 0.13 0.02 0.05 0.01 33 6 0.10 0.00 -0.02 -0.07 -0.01 0.01 -0.02 0.02 0.02 34 1 0.11 -0.01 -0.03 -0.13 0.03 0.04 0.03 -0.03 -0.02 35 1 0.14 -0.01 -0.03 -0.12 0.03 0.04 0.00 -0.03 -0.03 36 1 0.12 0.00 -0.01 -0.03 0.01 0.01 -0.14 -0.02 0.01 37 1 0.00 0.19 0.12 0.01 -0.15 -0.08 -0.03 -0.05 -0.06 38 6 0.00 -0.06 -0.04 -0.02 0.05 0.03 0.03 0.01 0.01 39 1 0.03 0.09 0.08 -0.02 -0.03 -0.01 -0.03 -0.08 -0.09 40 1 0.09 0.04 -0.02 -0.06 0.03 0.05 -0.03 -0.09 -0.06 41 1 0.15 -0.16 -0.17 -0.08 0.08 0.10 -0.10 0.11 0.10 42 1 0.00 -0.06 -0.01 0.03 0.34 0.02 0.00 -0.60 -0.01 43 1 0.00 0.04 -0.01 -0.03 0.34 -0.02 0.00 -0.60 0.01 44 1 0.03 -0.09 0.08 0.02 -0.03 0.01 0.02 -0.08 0.09 45 1 0.09 -0.04 -0.01 0.07 0.03 -0.05 0.03 -0.09 0.06 46 1 0.15 0.15 -0.17 0.09 0.09 -0.11 0.10 0.11 -0.10 55 56 57 A A A Frequencies -- 1019.4384 1028.6073 1029.9212 Red. masses -- 1.6720 1.6611 1.6547 Frc consts -- 1.0238 1.0355 1.0341 IR Inten -- 1.1020 0.4719 8.6734 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 0.00 -0.08 0.03 0.00 2 6 -0.01 -0.01 0.01 0.00 -0.02 0.02 -0.01 0.02 -0.02 3 6 -0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.02 4 6 0.01 0.01 -0.01 -0.01 0.03 -0.02 0.02 -0.05 0.03 5 6 -0.02 0.01 -0.01 -0.05 0.02 0.00 0.07 -0.02 0.00 6 6 -0.02 0.00 0.00 -0.04 0.00 0.02 0.06 0.00 -0.02 7 6 -0.01 -0.02 0.01 -0.04 -0.01 0.01 0.04 0.01 -0.01 8 1 -0.01 0.00 0.03 -0.04 0.00 0.04 0.05 -0.01 -0.04 9 6 0.02 0.01 -0.01 0.04 -0.02 -0.01 -0.06 0.03 0.00 10 1 0.08 -0.01 0.00 -0.02 0.01 0.00 0.08 -0.02 -0.01 11 1 -0.02 -0.01 0.01 0.09 0.03 -0.02 -0.16 -0.05 0.04 12 1 0.02 -0.02 0.01 0.08 0.03 -0.03 -0.12 -0.05 0.05 13 1 -0.03 0.03 0.01 -0.08 0.03 0.01 0.11 -0.04 0.00 14 6 0.04 0.01 -0.02 0.06 0.00 -0.01 -0.08 0.00 0.01 15 1 -0.07 -0.04 0.05 -0.05 -0.10 0.08 0.05 0.13 -0.10 16 1 0.05 -0.18 0.08 0.06 -0.24 0.10 -0.08 0.30 -0.12 17 1 -0.13 0.14 -0.02 -0.15 0.15 -0.05 0.19 -0.18 0.06 18 7 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 6 0.00 0.14 0.00 -0.01 0.00 0.01 0.00 0.04 0.00 20 6 0.00 -0.14 0.00 0.01 -0.01 -0.01 0.00 -0.04 0.00 21 7 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 6 -0.01 0.02 0.02 0.01 0.01 0.01 0.01 0.01 0.02 23 6 -0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 24 6 -0.01 0.02 0.01 0.04 -0.01 -0.01 0.02 0.00 0.00 25 6 -0.02 0.00 0.00 0.06 0.00 -0.02 0.04 0.00 -0.02 26 6 -0.02 -0.01 -0.01 0.08 0.03 0.00 0.06 0.02 0.00 27 6 0.01 -0.01 -0.01 0.02 0.05 0.03 0.02 0.04 0.02 28 6 0.04 -0.01 -0.02 -0.09 0.00 0.01 -0.06 -0.01 0.00 29 1 0.05 0.18 0.08 -0.09 -0.32 -0.13 -0.06 -0.20 -0.08 30 1 -0.13 -0.14 -0.02 0.20 0.20 0.06 0.12 0.12 0.04 31 1 -0.07 0.04 0.05 0.06 -0.14 -0.11 0.03 -0.09 -0.07 32 1 -0.04 -0.03 0.01 0.12 0.05 0.00 0.09 0.03 0.00 33 6 0.02 -0.01 -0.01 -0.06 -0.04 -0.01 -0.04 -0.04 -0.01 34 1 -0.01 0.01 0.00 -0.17 0.07 0.05 -0.15 0.06 0.04 35 1 0.01 0.01 0.01 -0.15 0.06 0.08 -0.11 0.05 0.07 36 1 0.07 0.01 -0.01 0.13 0.03 -0.01 0.14 0.03 -0.01 37 1 0.00 0.00 0.03 0.03 0.02 -0.03 0.01 0.02 -0.01 38 6 0.01 -0.01 -0.02 -0.08 -0.03 0.00 -0.05 -0.02 -0.01 39 1 0.02 -0.03 -0.01 0.01 0.22 0.21 0.02 0.14 0.14 40 1 -0.01 0.01 0.02 0.09 0.17 0.07 0.06 0.12 0.05 41 1 0.02 -0.03 -0.01 0.19 -0.21 -0.22 0.14 -0.15 -0.15 42 1 0.01 0.61 0.02 0.01 0.06 -0.01 -0.01 0.17 0.01 43 1 0.01 -0.61 0.02 -0.02 0.00 0.01 -0.01 -0.19 0.00 44 1 0.02 0.03 -0.02 0.00 0.18 -0.17 0.02 -0.22 0.23 45 1 0.00 0.00 0.01 -0.07 0.13 -0.05 0.09 -0.19 0.08 46 1 0.02 0.03 -0.01 -0.14 -0.15 0.17 0.20 0.22 -0.23 58 59 60 A A A Frequencies -- 1033.2064 1034.2366 1052.2585 Red. masses -- 1.5743 1.5645 1.7205 Frc consts -- 0.9902 0.9860 1.1224 IR Inten -- 0.9935 1.6953 0.1171 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 0.01 0.00 0.00 0.03 -0.07 0.01 2 6 -0.03 -0.05 0.04 0.00 0.00 0.00 0.02 0.05 -0.01 3 6 0.00 -0.03 0.02 0.00 0.00 0.00 -0.02 0.07 -0.04 4 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.02 -0.03 5 6 0.05 -0.04 0.01 0.00 0.00 0.00 0.03 0.00 0.01 6 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 7 6 -0.08 -0.04 0.05 -0.01 0.00 0.00 -0.01 -0.01 0.00 8 1 -0.18 -0.10 0.08 -0.01 -0.01 0.01 -0.07 -0.02 0.07 9 6 0.00 0.12 -0.09 0.00 0.01 -0.01 -0.01 0.01 0.00 10 1 0.63 -0.09 -0.01 0.03 0.00 0.00 0.04 -0.01 -0.02 11 1 -0.50 -0.17 0.15 -0.02 -0.01 0.01 -0.02 -0.03 0.00 12 1 -0.03 -0.20 0.18 0.00 -0.01 0.01 -0.05 -0.02 0.02 13 1 0.13 -0.04 0.06 0.01 0.00 0.00 0.10 -0.06 -0.03 14 6 -0.02 0.03 -0.03 0.00 0.00 0.00 -0.03 -0.04 0.06 15 1 -0.06 0.06 -0.01 0.00 0.00 0.00 0.15 -0.05 -0.03 16 1 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.08 0.21 -0.12 17 1 -0.06 0.07 -0.02 -0.01 0.01 0.00 0.19 -0.21 0.02 18 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 6 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.02 20 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.03 -0.02 21 7 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.02 0.01 0.03 0.08 0.05 23 6 0.00 0.00 0.00 -0.03 0.05 0.04 -0.03 0.05 0.01 24 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 -0.01 0.00 25 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 26 6 0.00 0.00 0.00 0.03 0.03 0.01 -0.03 0.00 -0.01 27 6 0.00 0.00 0.00 0.03 0.02 0.02 0.04 0.02 0.04 28 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.03 -0.04 -0.07 29 1 0.00 0.00 0.00 0.02 0.07 0.04 0.10 0.25 0.15 30 1 0.01 0.01 0.00 -0.10 -0.10 -0.03 -0.21 -0.24 -0.01 31 1 0.01 0.00 0.00 -0.07 -0.03 0.01 -0.18 -0.07 0.03 32 1 -0.01 0.00 0.00 0.10 0.03 0.05 -0.11 -0.07 0.04 33 6 0.00 0.01 0.01 0.01 -0.11 -0.09 0.01 0.01 0.00 34 1 0.03 -0.02 -0.01 -0.40 0.19 0.13 0.01 -0.03 0.00 35 1 0.01 -0.01 -0.02 -0.12 0.17 0.20 0.06 -0.01 -0.01 36 1 -0.05 -0.01 0.00 0.64 0.08 -0.03 -0.04 -0.01 0.02 37 1 0.01 -0.01 -0.01 -0.19 0.10 0.10 0.09 -0.02 -0.09 38 6 0.00 0.00 0.00 0.07 -0.02 -0.03 -0.04 -0.08 -0.01 39 1 0.00 0.00 0.00 0.00 -0.16 -0.17 -0.04 0.22 0.17 40 1 0.00 0.00 0.00 -0.02 -0.16 -0.10 0.15 0.02 -0.09 41 1 0.00 0.00 0.01 -0.09 0.09 0.09 0.17 -0.16 -0.26 42 1 -0.01 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.18 -0.03 43 1 0.00 0.10 0.00 -0.01 0.06 0.00 -0.01 -0.14 0.03 44 1 0.00 0.11 -0.12 0.00 0.02 -0.02 0.03 0.19 -0.14 45 1 0.00 0.13 -0.09 -0.01 0.02 -0.01 -0.13 0.01 0.09 46 1 -0.05 -0.05 0.05 -0.02 -0.02 0.02 -0.14 -0.13 0.22 61 62 63 A A A Frequencies -- 1053.3750 1059.8587 1060.0103 Red. masses -- 1.7239 1.5377 1.5260 Frc consts -- 1.1270 1.0177 1.0103 IR Inten -- 1.0687 1.4490 0.0479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.03 2 6 -0.03 -0.05 0.01 -0.01 -0.03 -0.03 0.01 0.03 0.03 3 6 0.03 -0.08 0.05 0.01 0.00 0.03 0.00 -0.01 -0.03 4 6 0.04 -0.02 0.05 0.00 -0.06 -0.07 0.01 0.05 0.07 5 6 -0.03 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.02 6 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 7 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.09 0.03 -0.08 0.01 0.00 -0.03 0.00 0.00 0.02 9 6 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.02 10 1 -0.05 0.01 0.01 -0.02 0.02 0.05 0.02 -0.02 -0.06 11 1 0.02 0.03 0.00 -0.07 0.03 0.04 0.08 -0.03 -0.04 12 1 0.05 0.02 -0.02 0.11 0.00 0.00 -0.11 0.00 0.00 13 1 -0.11 0.08 0.05 -0.02 -0.04 -0.05 0.01 0.05 0.06 14 6 0.03 0.04 -0.08 0.02 0.07 0.07 -0.02 -0.06 -0.07 15 1 -0.20 0.11 0.02 0.19 -0.38 0.10 -0.21 0.39 -0.10 16 1 0.12 -0.24 0.16 -0.20 0.05 -0.18 0.21 -0.08 0.20 17 1 -0.19 0.22 0.02 -0.13 0.10 -0.25 0.11 -0.07 0.25 18 7 0.00 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 7 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 6 0.02 0.07 0.04 0.01 0.00 0.04 0.00 -0.01 0.03 23 6 -0.02 0.04 0.01 -0.01 0.03 -0.03 -0.01 0.03 -0.03 24 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 25 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 26 6 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 27 6 0.03 0.01 0.04 0.00 0.06 -0.07 -0.01 0.05 -0.07 28 6 0.02 -0.03 -0.07 0.02 -0.07 0.07 0.02 -0.06 0.07 29 1 0.11 0.20 0.14 -0.20 -0.05 -0.19 -0.21 -0.07 -0.20 30 1 -0.16 -0.18 0.02 -0.14 -0.11 -0.25 -0.11 -0.08 -0.25 31 1 -0.17 -0.11 0.01 0.19 0.39 0.10 0.21 0.39 0.10 32 1 -0.09 -0.07 0.04 -0.02 0.04 -0.05 -0.01 0.05 -0.06 33 6 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 34 1 0.01 -0.02 0.00 -0.08 -0.03 0.04 -0.08 -0.03 0.04 35 1 0.04 -0.01 -0.01 0.10 0.00 0.01 0.09 0.00 0.01 36 1 -0.03 -0.01 0.01 0.00 -0.02 0.05 0.00 -0.02 0.04 37 1 0.08 -0.02 -0.07 0.01 0.00 -0.03 0.00 0.00 -0.02 38 6 -0.04 -0.07 -0.01 0.00 -0.04 0.03 0.00 -0.03 0.03 39 1 -0.01 0.17 0.14 -0.09 0.15 0.06 -0.08 0.13 0.05 40 1 0.11 0.04 -0.05 0.10 -0.08 -0.15 0.08 -0.09 -0.14 41 1 0.15 -0.15 -0.22 0.01 0.04 -0.09 -0.01 0.06 -0.06 42 1 -0.04 -0.18 -0.01 -0.03 -0.01 -0.01 -0.01 0.02 -0.01 43 1 -0.04 0.21 -0.02 -0.03 0.00 -0.01 0.01 0.02 0.01 44 1 -0.02 -0.20 0.16 -0.08 -0.15 0.06 0.09 0.13 -0.05 45 1 0.14 -0.04 -0.07 0.09 0.08 -0.15 -0.08 -0.09 0.15 46 1 0.17 0.17 -0.26 0.01 -0.05 -0.09 0.01 0.07 0.06 64 65 66 A A A Frequencies -- 1063.0842 1063.3060 1064.6733 Red. masses -- 1.5331 1.5358 1.5511 Frc consts -- 1.0208 1.0230 1.0359 IR Inten -- 8.2492 7.1167 1.9726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.04 -0.04 -0.11 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.05 0.09 3 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.02 0.02 0.01 -0.04 -0.02 5 6 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 0.01 0.00 6 6 0.01 0.01 0.02 0.03 0.08 0.11 0.00 0.01 0.02 7 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.03 8 1 0.00 0.01 0.01 0.02 0.08 0.10 0.05 0.10 0.12 9 6 -0.01 -0.01 -0.02 -0.04 -0.08 -0.11 -0.01 -0.01 -0.02 10 1 -0.03 0.02 0.06 -0.19 0.11 0.31 -0.01 0.01 0.04 11 1 -0.06 0.04 0.04 -0.36 0.22 0.22 -0.06 0.03 0.03 12 1 0.12 0.01 0.00 0.66 0.04 -0.02 0.09 0.00 0.00 13 1 0.01 0.02 0.03 0.07 0.09 0.16 -0.03 -0.01 -0.04 14 6 0.00 -0.01 0.00 -0.02 -0.03 -0.01 0.01 0.04 0.02 15 1 -0.01 0.03 -0.01 -0.04 0.14 -0.05 0.06 -0.17 0.05 16 1 0.01 0.01 0.01 0.05 0.04 0.04 -0.09 -0.01 -0.07 17 1 0.02 -0.02 0.02 0.09 -0.09 0.10 -0.11 0.10 -0.13 18 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.03 0.06 24 6 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.02 25 6 0.03 -0.08 0.11 -0.01 0.01 -0.02 0.00 -0.01 0.01 26 6 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 27 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 0.02 -0.01 28 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.01 29 1 0.05 -0.04 0.04 -0.01 0.00 -0.01 -0.05 0.01 -0.04 30 1 0.09 0.08 0.09 -0.01 -0.01 -0.02 -0.06 -0.06 -0.08 31 1 -0.04 -0.13 -0.05 0.01 0.02 0.01 0.04 0.11 0.03 32 1 0.06 -0.09 0.17 -0.01 0.02 -0.03 -0.02 0.00 -0.02 33 6 -0.03 0.08 -0.12 0.01 -0.02 0.02 0.00 0.01 -0.01 34 1 -0.45 -0.20 0.22 0.08 0.04 -0.04 -0.06 -0.02 0.03 35 1 0.64 -0.03 0.01 -0.12 0.01 0.00 0.07 0.00 0.00 36 1 -0.09 -0.14 0.29 0.02 0.03 -0.05 0.00 -0.01 0.03 37 1 0.01 -0.06 0.09 0.00 0.01 -0.02 0.03 -0.07 0.08 38 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.03 -0.07 39 1 -0.03 0.03 0.00 0.00 0.00 0.00 0.16 -0.19 -0.04 40 1 0.01 -0.04 -0.05 0.00 0.00 -0.01 -0.12 0.19 0.26 41 1 -0.03 0.06 0.01 0.00 0.00 0.00 0.07 -0.19 0.03 42 1 0.01 0.05 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 43 1 0.00 -0.01 0.00 0.01 -0.04 0.00 0.00 0.11 0.00 44 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.25 0.29 -0.06 45 1 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.18 -0.29 0.40 46 1 -0.01 -0.01 0.00 -0.02 -0.04 0.01 0.12 0.30 0.04 67 68 69 A A A Frequencies -- 1064.8302 1164.9197 1170.9677 Red. masses -- 1.5564 2.7691 2.7189 Frc consts -- 1.0398 2.2140 2.1965 IR Inten -- 5.9251 22.5842 0.1625 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.07 -0.01 0.02 -0.02 -0.01 0.01 -0.02 2 6 0.00 -0.03 -0.06 0.01 -0.06 0.05 0.01 -0.04 0.04 3 6 0.00 0.03 -0.01 0.14 0.00 -0.03 0.11 -0.01 -0.03 4 6 -0.01 0.03 0.01 0.00 0.07 -0.05 -0.01 0.07 -0.05 5 6 0.00 -0.01 0.00 -0.03 -0.07 0.06 -0.03 -0.06 0.05 6 6 0.00 -0.01 -0.01 -0.10 0.00 0.02 -0.10 -0.01 0.03 7 6 0.00 0.01 0.02 -0.05 0.07 -0.04 -0.04 0.06 -0.04 8 1 -0.04 -0.07 -0.07 0.25 0.22 -0.21 0.25 0.21 -0.21 9 6 0.00 0.00 0.01 0.06 0.01 -0.01 0.05 0.01 -0.01 10 1 0.00 0.00 -0.02 0.11 -0.01 -0.02 0.11 -0.01 -0.01 11 1 0.03 -0.01 -0.02 0.07 0.00 -0.02 0.06 0.00 -0.02 12 1 -0.04 0.00 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 13 1 0.03 0.00 0.03 0.33 -0.24 0.10 0.37 -0.25 0.09 14 6 -0.01 -0.03 -0.01 -0.01 -0.03 0.02 0.00 -0.03 0.03 15 1 -0.04 0.12 -0.04 0.07 -0.02 -0.02 0.07 -0.02 -0.01 16 1 0.06 0.01 0.05 0.00 0.04 0.00 0.00 0.02 0.00 17 1 0.08 -0.07 0.09 0.11 -0.12 0.03 0.10 -0.11 0.02 18 7 0.00 -0.01 0.00 -0.05 -0.01 0.05 -0.08 -0.01 0.06 19 6 0.00 0.01 0.00 -0.03 0.01 -0.03 0.05 0.01 -0.10 20 6 0.00 0.02 0.00 -0.03 -0.01 -0.03 -0.05 0.01 0.10 21 7 0.00 -0.01 0.00 -0.05 0.01 0.05 0.08 -0.01 -0.06 22 6 0.00 0.04 0.01 0.15 0.00 -0.03 -0.11 -0.01 0.03 23 6 0.01 -0.05 0.10 0.01 0.06 0.05 -0.01 -0.04 -0.04 24 6 0.00 0.02 -0.03 -0.05 -0.07 -0.04 0.04 0.06 0.04 25 6 0.00 -0.01 0.02 -0.10 0.00 0.03 0.10 -0.01 -0.03 26 6 0.00 -0.01 0.00 -0.03 0.07 0.06 0.03 -0.06 -0.05 27 6 0.01 0.04 -0.02 0.00 -0.07 -0.06 0.01 0.07 0.05 28 6 0.01 -0.05 0.02 -0.01 0.03 0.03 0.00 -0.03 -0.03 29 1 -0.09 0.02 -0.07 0.00 -0.04 0.00 0.00 0.03 0.00 30 1 -0.11 -0.10 -0.13 0.11 0.12 0.03 -0.10 -0.11 -0.02 31 1 0.06 0.17 0.06 0.08 0.02 -0.02 -0.07 -0.02 0.02 32 1 -0.04 0.00 -0.03 0.34 0.25 0.10 -0.37 -0.24 -0.09 33 6 -0.01 0.01 -0.02 0.06 -0.01 -0.01 -0.05 0.01 0.01 34 1 -0.07 -0.03 0.03 0.06 0.00 -0.02 -0.05 0.00 0.02 35 1 0.09 0.00 0.01 0.05 0.01 0.00 -0.05 -0.01 0.00 36 1 0.00 -0.02 0.04 0.12 0.01 -0.02 -0.12 -0.01 0.01 37 1 0.06 -0.10 0.12 0.25 -0.23 -0.22 -0.24 0.21 0.20 38 6 -0.04 0.04 -0.11 -0.01 -0.02 -0.02 0.01 0.01 0.02 39 1 0.25 -0.28 -0.05 0.03 -0.02 0.01 -0.03 0.03 0.00 40 1 -0.17 0.30 0.40 0.03 0.01 -0.01 -0.01 -0.01 0.00 41 1 0.13 -0.30 0.04 0.07 -0.09 -0.08 -0.05 0.07 0.05 42 1 -0.01 -0.10 0.00 -0.03 0.03 -0.03 -0.08 -0.02 0.10 43 1 0.01 -0.07 0.00 -0.03 -0.03 -0.03 0.08 -0.02 -0.10 44 1 -0.16 -0.18 0.03 0.03 0.02 0.01 0.03 0.02 0.00 45 1 0.11 0.19 -0.25 0.03 -0.01 -0.01 0.01 -0.01 0.00 46 1 -0.08 -0.20 -0.02 0.07 0.09 -0.08 0.05 0.07 -0.05 70 71 72 A A A Frequencies -- 1174.7650 1226.4854 1231.6194 Red. masses -- 2.6109 2.0900 2.0833 Frc consts -- 2.1229 1.8523 1.8619 IR Inten -- 0.1208 44.9228 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 2 6 0.00 0.05 -0.03 0.03 0.01 -0.01 0.03 0.01 -0.01 3 6 -0.02 -0.01 -0.01 0.17 -0.01 -0.02 0.17 -0.01 -0.02 4 6 0.00 -0.02 0.01 0.03 0.00 -0.01 0.03 0.01 -0.02 5 6 0.00 0.03 -0.02 -0.05 0.00 0.01 -0.05 -0.01 0.01 6 6 0.04 0.00 -0.01 0.06 0.00 -0.01 0.05 -0.01 -0.01 7 6 0.01 -0.02 0.01 -0.04 0.01 0.00 -0.04 0.02 -0.01 8 1 -0.18 -0.12 0.12 -0.42 -0.17 0.21 -0.40 -0.16 0.20 9 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 10 1 -0.03 0.00 0.00 -0.05 0.01 0.00 -0.04 0.01 0.00 11 1 -0.03 0.00 0.01 -0.05 -0.02 0.02 -0.05 -0.02 0.01 12 1 -0.02 0.00 0.00 -0.04 -0.01 0.01 -0.03 -0.01 0.01 13 1 -0.13 0.09 -0.04 -0.38 0.14 -0.03 -0.33 0.12 -0.02 14 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 15 1 -0.01 -0.01 0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 16 1 -0.01 -0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 17 1 -0.05 0.04 -0.03 0.02 -0.01 0.00 0.03 -0.02 0.01 18 7 -0.02 0.00 0.02 -0.05 -0.01 0.05 -0.06 -0.01 0.06 19 6 0.19 0.00 -0.16 -0.03 0.01 -0.03 -0.04 0.00 -0.03 20 6 -0.19 0.00 0.16 -0.03 -0.01 -0.04 0.04 0.00 0.03 21 7 0.02 0.00 -0.02 -0.05 0.01 0.05 0.06 -0.01 -0.06 22 6 0.02 -0.01 0.01 0.17 0.01 -0.03 -0.16 -0.01 0.02 23 6 0.00 0.05 0.03 0.03 -0.02 -0.01 -0.03 0.01 0.01 24 6 -0.01 -0.02 -0.01 -0.04 -0.01 0.00 0.04 0.02 0.01 25 6 -0.04 0.00 0.01 0.06 0.00 -0.01 -0.05 0.00 0.01 26 6 0.00 0.03 0.02 -0.05 0.00 0.01 0.05 -0.01 -0.01 27 6 0.00 -0.02 -0.01 0.03 0.00 -0.01 -0.03 0.01 0.02 28 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 29 1 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 30 1 0.05 0.04 0.03 0.02 0.01 0.00 -0.03 -0.02 -0.01 31 1 0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 32 1 0.13 0.09 0.04 -0.39 -0.15 -0.03 0.32 0.12 0.02 33 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 34 1 0.02 0.00 -0.01 -0.05 0.01 0.02 0.04 -0.01 -0.01 35 1 0.02 0.00 0.00 -0.04 0.01 0.01 0.03 -0.01 -0.01 36 1 0.03 0.00 0.00 -0.05 -0.01 0.00 0.04 0.01 0.00 37 1 0.18 -0.12 -0.12 -0.43 0.18 0.22 0.39 -0.16 -0.20 38 6 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 39 1 0.00 0.01 0.01 0.01 0.01 0.02 -0.01 -0.01 -0.02 40 1 0.04 0.00 -0.03 0.00 0.02 0.01 0.00 -0.02 -0.01 41 1 0.05 -0.05 -0.08 0.00 0.00 0.02 0.00 0.00 -0.02 42 1 -0.55 0.03 0.11 -0.11 0.03 -0.05 0.31 -0.03 0.08 43 1 0.55 0.03 -0.11 -0.10 -0.03 -0.05 -0.31 -0.03 -0.08 44 1 0.00 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 45 1 -0.04 0.00 0.03 0.00 -0.02 0.01 0.00 -0.02 0.01 46 1 -0.05 -0.05 0.08 0.00 0.00 0.02 0.00 0.00 0.02 73 74 75 A A A Frequencies -- 1280.0412 1280.9284 1297.2136 Red. masses -- 1.4588 1.4836 4.7984 Frc consts -- 1.4083 1.4342 4.7574 IR Inten -- 0.8372 0.0041 0.5726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 0.03 -0.02 2 6 0.06 0.02 -0.03 0.06 0.01 -0.02 0.05 -0.10 0.06 3 6 0.00 -0.05 0.04 -0.01 -0.05 0.04 -0.01 0.07 -0.04 4 6 -0.08 0.02 0.00 -0.09 0.02 0.00 -0.10 0.01 0.01 5 6 0.00 0.02 -0.02 0.01 0.02 -0.02 0.06 -0.03 0.01 6 6 0.00 0.01 -0.01 0.00 0.02 -0.01 0.06 0.07 -0.06 7 6 0.00 0.02 -0.02 0.00 0.02 -0.01 -0.05 -0.02 0.03 8 1 -0.35 -0.15 0.18 -0.36 -0.15 0.19 -0.04 -0.03 0.02 9 6 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.02 10 1 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.12 0.02 0.00 11 1 0.02 0.01 -0.01 0.02 0.01 -0.01 0.00 0.02 0.01 12 1 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.05 0.04 -0.04 13 1 0.46 -0.18 0.03 0.48 -0.18 0.04 0.00 0.01 0.00 14 6 0.03 0.00 0.00 0.03 0.00 0.00 0.02 -0.01 0.00 15 1 -0.03 -0.05 0.04 -0.03 -0.05 0.04 -0.03 -0.05 0.04 16 1 0.01 -0.10 0.03 0.01 -0.11 0.03 0.01 -0.09 0.02 17 1 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.02 0.02 -0.01 18 7 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 -0.02 19 6 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 0.00 0.02 20 6 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.00 0.01 21 7 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.02 22 6 0.00 0.06 0.04 0.01 -0.05 -0.04 -0.01 -0.16 -0.11 23 6 0.06 -0.01 -0.03 -0.06 0.01 0.02 0.08 0.23 0.16 24 6 0.00 -0.02 -0.02 0.00 0.02 0.01 -0.12 0.06 0.07 25 6 0.00 -0.02 -0.01 0.00 0.02 0.02 0.16 -0.14 -0.14 26 6 0.00 -0.02 -0.02 -0.01 0.02 0.02 0.13 0.07 0.02 27 6 -0.08 -0.02 0.00 0.09 0.02 0.00 -0.21 -0.04 0.01 28 6 0.03 0.00 0.00 -0.03 -0.01 0.00 0.05 0.02 0.01 29 1 0.01 0.10 0.03 -0.01 -0.11 -0.03 0.02 0.18 0.05 30 1 -0.01 -0.02 0.01 0.01 0.02 0.00 -0.02 -0.02 -0.02 31 1 -0.03 0.05 0.04 0.03 -0.05 -0.04 -0.05 0.10 0.08 32 1 0.47 0.18 0.04 -0.47 -0.18 -0.03 -0.13 -0.06 0.00 33 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.04 0.03 0.03 34 1 0.02 -0.01 -0.01 -0.02 0.02 0.01 -0.03 -0.06 0.03 35 1 0.01 -0.01 -0.02 -0.01 0.02 0.02 -0.09 -0.05 -0.08 36 1 -0.02 0.00 0.00 0.03 0.00 0.00 -0.28 -0.04 0.01 37 1 -0.36 0.15 0.19 0.34 -0.15 -0.18 0.01 0.01 -0.01 38 6 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 -0.06 -0.04 39 1 0.02 0.05 0.07 -0.02 -0.05 -0.07 0.08 -0.07 0.02 40 1 0.03 0.06 0.02 -0.03 -0.06 -0.02 0.12 0.02 -0.09 41 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.18 -0.19 -0.20 42 1 -0.12 -0.03 -0.03 0.06 0.04 0.01 0.40 0.02 0.10 43 1 -0.12 0.03 -0.03 -0.07 0.04 -0.01 0.30 0.01 0.09 44 1 0.02 -0.05 0.07 0.02 -0.05 0.07 0.04 0.02 0.02 45 1 0.03 -0.06 0.02 0.03 -0.06 0.02 0.06 -0.02 -0.04 46 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.08 0.08 -0.09 76 77 78 A A A Frequencies -- 1300.1114 1316.7119 1319.1839 Red. masses -- 5.6245 6.2300 6.2948 Frc consts -- 5.6014 6.3638 6.4542 IR Inten -- 0.3124 2.4789 3.0884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.04 0.06 0.05 -0.04 0.00 0.00 0.00 2 6 -0.10 0.24 -0.17 -0.24 -0.13 0.15 0.00 0.00 0.00 3 6 0.00 -0.18 0.13 -0.05 -0.16 0.12 0.00 0.00 0.00 4 6 0.22 -0.03 -0.02 -0.05 0.32 -0.20 0.00 0.00 0.00 5 6 -0.15 0.08 -0.03 -0.11 0.07 -0.03 0.00 0.00 0.00 6 6 -0.16 -0.16 0.15 0.32 -0.14 0.04 0.00 0.00 0.00 7 6 0.14 0.06 -0.08 0.12 0.05 -0.06 0.00 0.00 0.00 8 1 -0.02 0.01 0.02 -0.03 -0.05 0.04 0.01 0.00 -0.01 9 6 0.04 0.03 -0.04 -0.09 0.04 0.00 0.00 0.00 0.00 10 1 0.29 -0.04 0.01 -0.10 0.04 0.03 0.00 0.00 0.00 11 1 0.01 -0.04 -0.03 -0.30 -0.11 0.09 0.00 0.00 0.00 12 1 0.12 -0.09 0.09 -0.18 -0.12 0.11 0.00 0.00 0.00 13 1 0.16 -0.07 0.00 -0.01 0.02 -0.06 0.00 0.00 0.00 14 6 -0.05 0.02 -0.01 0.02 -0.09 0.05 0.00 0.00 0.00 15 1 0.06 0.11 -0.09 0.19 -0.09 -0.03 0.00 0.00 0.00 16 1 -0.01 0.19 -0.05 0.07 -0.04 0.08 0.00 0.00 0.00 17 1 0.03 -0.03 0.03 0.24 -0.25 0.07 0.00 0.00 0.00 18 7 0.02 0.01 0.00 0.02 0.02 -0.04 0.00 0.00 0.00 19 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 20 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 0.01 0.02 21 7 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.03 22 6 0.00 -0.08 -0.07 0.00 0.00 0.00 -0.05 0.17 0.12 23 6 0.03 0.12 0.08 0.00 0.00 0.00 -0.25 0.12 0.14 24 6 -0.06 0.03 0.04 0.00 0.00 0.00 0.13 -0.05 -0.07 25 6 0.08 -0.07 -0.07 0.00 0.00 0.00 0.31 0.15 0.04 26 6 0.07 0.04 0.01 0.00 0.00 0.00 -0.12 -0.08 -0.03 27 6 -0.10 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.32 -0.21 28 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.09 0.05 29 1 0.01 0.08 0.02 0.00 0.00 0.00 0.07 0.03 0.08 30 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.24 0.25 0.07 31 1 -0.02 0.05 0.04 0.00 0.00 0.00 0.20 0.08 -0.04 32 1 -0.12 -0.06 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.06 33 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.09 -0.04 0.00 34 1 -0.02 -0.03 0.02 0.00 0.00 0.00 -0.28 0.12 0.09 35 1 -0.05 -0.03 -0.04 0.00 0.00 0.00 -0.20 0.12 0.14 36 1 -0.14 -0.02 0.00 0.00 0.00 0.00 -0.09 -0.03 0.02 37 1 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.02 0.04 0.04 38 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.06 -0.04 -0.04 39 1 0.04 -0.05 0.00 0.00 0.00 0.00 -0.05 -0.15 -0.18 40 1 0.06 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.18 -0.09 41 1 0.09 -0.10 -0.10 0.00 0.00 0.00 0.07 -0.04 -0.09 42 1 0.00 0.03 -0.03 -0.05 0.01 -0.01 0.12 -0.06 0.04 43 1 -0.31 0.03 -0.05 0.14 0.06 0.04 -0.07 -0.01 -0.01 44 1 -0.09 -0.08 -0.03 -0.05 0.16 -0.18 0.00 0.00 0.00 45 1 -0.14 0.03 0.10 -0.04 0.17 -0.10 0.00 0.00 0.00 46 1 -0.19 -0.20 0.21 0.08 0.05 -0.10 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1323.5613 1377.2155 1414.3988 Red. masses -- 1.3469 1.7085 1.2362 Frc consts -- 1.3901 1.9093 1.4571 IR Inten -- 5.7998 0.0061 1.1165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.03 0.04 -0.04 2 6 0.01 0.02 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.02 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 5 6 -0.03 0.01 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 6 6 -0.02 -0.01 0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 7 6 0.01 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 8 1 -0.11 -0.04 0.06 0.16 0.06 -0.08 0.01 0.01 -0.01 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.07 -0.01 -0.02 10 1 0.03 -0.01 0.00 -0.01 0.01 0.01 -0.25 0.13 0.06 11 1 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.23 0.02 0.19 12 1 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.31 -0.07 -0.05 13 1 0.04 -0.03 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 14 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.00 0.00 0.00 16 1 -0.01 0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 0.00 0.00 18 7 -0.01 0.00 -0.06 0.07 0.00 0.08 0.00 0.00 0.00 19 6 -0.07 0.00 0.04 0.08 0.00 -0.06 0.00 0.00 0.00 20 6 -0.07 0.00 0.04 -0.08 0.00 0.06 0.00 0.00 0.00 21 7 -0.01 0.00 -0.06 -0.07 0.00 -0.08 0.00 0.00 0.00 22 6 0.02 0.02 0.02 0.04 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.02 -0.02 0.04 0.02 0.00 0.00 0.00 0.00 24 6 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 25 6 -0.02 0.01 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 26 6 -0.03 -0.01 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 27 6 0.03 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 29 1 -0.01 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 30 1 0.00 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 31 1 0.01 -0.02 -0.01 0.04 -0.03 -0.03 0.00 0.00 0.00 32 1 0.04 0.03 0.01 -0.03 0.01 0.01 0.01 0.01 0.00 33 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.01 -0.02 34 1 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.25 -0.05 0.19 35 1 0.02 0.00 0.00 0.02 -0.01 -0.01 -0.32 0.08 -0.05 36 1 0.03 0.00 0.00 0.01 0.01 0.00 -0.26 -0.13 0.04 37 1 -0.11 0.04 0.06 -0.16 0.06 0.08 0.01 0.00 -0.01 38 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.03 -0.04 -0.04 39 1 0.00 0.02 0.02 0.03 -0.01 0.03 -0.07 0.25 0.07 40 1 0.01 0.02 0.01 0.05 0.03 -0.02 -0.07 0.09 0.23 41 1 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.18 0.12 0.12 42 1 0.66 -0.02 0.18 0.61 -0.01 0.20 0.01 0.00 0.00 43 1 0.65 0.02 0.18 -0.61 -0.01 -0.20 0.01 0.00 0.00 44 1 0.00 -0.02 0.02 -0.03 -0.01 -0.03 -0.07 -0.25 0.07 45 1 0.01 -0.02 0.01 -0.05 0.03 0.02 -0.07 -0.09 0.23 46 1 -0.01 -0.02 0.01 -0.01 0.00 0.03 -0.17 -0.12 0.11 82 83 84 A A A Frequencies -- 1414.4708 1415.7403 1415.8396 Red. masses -- 1.2388 1.2430 1.2424 Frc consts -- 1.4603 1.4679 1.4674 IR Inten -- 0.4068 1.7665 0.9780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.04 0.03 0.06 -0.05 -0.02 -0.03 0.03 2 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 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 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 9 6 -0.08 0.01 0.02 -0.07 0.00 0.02 0.03 0.00 -0.01 10 1 0.25 -0.13 -0.06 0.23 -0.12 -0.06 -0.11 0.06 0.03 11 1 0.23 -0.02 -0.19 0.22 -0.02 -0.17 -0.10 0.01 0.08 12 1 0.32 0.07 0.05 0.29 0.08 0.04 -0.14 -0.04 -0.02 13 1 -0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 -0.04 0.05 -0.03 0.02 -0.02 0.01 15 1 -0.01 0.01 0.00 0.13 -0.26 -0.01 -0.06 0.12 0.00 16 1 0.00 0.01 -0.01 0.10 -0.16 0.22 -0.04 0.08 -0.10 17 1 -0.01 0.00 0.00 0.21 -0.12 0.10 -0.10 0.06 -0.05 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.02 0.03 0.01 0.04 0.05 0.03 29 1 0.00 0.00 0.01 -0.05 -0.09 -0.12 -0.10 -0.17 -0.22 30 1 0.01 0.00 0.00 -0.11 -0.06 -0.05 -0.22 -0.12 -0.10 31 1 0.01 0.01 0.00 -0.07 -0.14 0.01 -0.13 -0.27 0.01 32 1 0.01 0.01 0.00 0.02 0.01 0.00 0.03 0.01 0.00 33 6 0.07 0.01 -0.01 0.03 0.00 -0.01 0.07 0.01 -0.01 34 1 -0.23 -0.05 0.19 -0.11 -0.02 0.09 -0.21 -0.04 0.16 35 1 -0.31 0.08 -0.05 -0.14 0.04 -0.02 -0.27 0.08 -0.04 36 1 -0.25 -0.12 0.03 -0.12 -0.06 0.02 -0.22 -0.11 0.03 37 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 38 6 0.03 -0.04 -0.04 -0.02 0.03 0.02 -0.03 0.06 0.05 39 1 -0.07 0.25 0.07 0.04 -0.15 -0.04 0.08 -0.32 -0.09 40 1 -0.07 0.09 0.23 0.04 -0.06 -0.13 0.08 -0.12 -0.29 41 1 -0.17 0.12 0.11 0.10 -0.07 -0.07 0.22 -0.15 -0.14 42 1 0.02 0.00 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 43 1 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 44 1 0.07 0.27 -0.07 -0.08 -0.32 0.09 0.04 0.17 -0.05 45 1 0.07 0.10 -0.24 -0.08 -0.12 0.29 0.04 0.06 -0.15 46 1 0.18 0.13 -0.12 -0.22 -0.15 0.14 0.12 0.08 -0.07 85 86 87 A A A Frequencies -- 1418.1697 1418.4441 1443.3510 Red. masses -- 1.2734 1.2723 2.4004 Frc consts -- 1.5089 1.5082 2.9463 IR Inten -- 0.1232 0.3779 0.8652 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.02 0.03 -0.03 0.03 0.01 -0.01 2 6 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.09 -0.04 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 4 6 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.12 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.04 6 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.13 -0.09 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 -0.03 0.01 8 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 -0.18 0.18 9 6 -0.03 0.00 0.01 -0.04 0.00 0.01 0.00 -0.05 0.04 10 1 0.10 -0.05 -0.03 0.12 -0.06 -0.03 0.03 -0.10 -0.15 11 1 0.09 -0.01 -0.08 0.11 -0.02 -0.09 0.01 0.21 0.11 12 1 0.13 0.03 0.02 0.15 0.03 0.03 -0.03 0.28 -0.26 13 1 -0.02 0.00 0.00 -0.03 0.00 0.00 0.21 -0.19 0.08 14 6 0.04 -0.06 0.03 0.05 -0.07 0.04 -0.03 0.00 0.01 15 1 -0.13 0.29 0.01 -0.16 0.36 0.01 0.12 0.08 -0.10 16 1 -0.11 0.18 -0.24 -0.13 0.22 -0.28 0.05 0.12 0.04 17 1 -0.23 0.12 -0.12 -0.28 0.15 -0.14 -0.06 0.01 -0.06 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 23 6 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.07 0.03 0.04 24 6 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.02 0.00 25 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.10 -0.07 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.03 27 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.10 0.02 -0.01 28 6 -0.05 -0.07 -0.04 0.04 0.06 0.03 -0.03 0.00 0.01 29 1 0.13 0.21 0.28 -0.11 -0.18 -0.23 0.05 -0.10 0.04 30 1 0.27 0.14 0.14 -0.23 -0.13 -0.12 -0.05 -0.01 -0.05 31 1 0.16 0.34 -0.01 -0.13 -0.30 0.01 0.11 -0.06 -0.08 32 1 0.03 0.01 0.00 -0.02 0.00 0.00 0.17 0.15 0.06 33 6 0.04 0.00 -0.01 -0.03 0.00 0.01 0.00 0.04 0.03 34 1 -0.12 -0.03 0.09 0.09 0.02 -0.08 0.02 -0.20 0.05 35 1 -0.16 0.04 -0.03 0.12 -0.03 0.02 -0.01 -0.18 -0.23 36 1 -0.12 -0.06 0.02 0.10 0.05 -0.01 0.05 0.09 -0.07 37 1 0.02 0.00 0.00 -0.01 0.00 0.00 -0.17 0.15 0.15 38 6 -0.02 0.04 0.03 0.01 -0.03 -0.02 0.02 -0.01 -0.01 39 1 0.04 -0.19 -0.06 -0.03 0.15 0.05 -0.08 -0.01 -0.08 40 1 0.04 -0.08 -0.17 -0.03 0.07 0.14 -0.07 -0.06 0.02 41 1 0.13 -0.09 -0.08 -0.11 0.07 0.06 0.05 -0.02 -0.04 42 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 43 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.02 -0.01 44 1 -0.03 -0.15 0.05 -0.04 -0.17 0.06 -0.10 0.01 -0.11 45 1 -0.03 -0.07 0.14 -0.03 -0.07 0.15 -0.09 0.08 0.02 46 1 -0.11 -0.07 0.06 -0.12 -0.08 0.07 0.07 0.03 -0.05 88 89 90 A A A Frequencies -- 1444.2155 1457.5343 1460.4522 Red. masses -- 2.3592 1.9851 2.0344 Frc consts -- 2.8992 2.4847 2.5565 IR Inten -- 0.1413 0.5687 0.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.04 -0.03 0.01 0.04 -0.02 0.01 2 6 -0.08 -0.02 0.03 -0.10 0.05 -0.02 -0.08 0.05 -0.02 3 6 -0.01 0.02 -0.02 0.10 0.00 -0.02 0.11 0.00 -0.02 4 6 0.08 -0.02 0.00 -0.07 -0.06 0.05 -0.07 -0.05 0.05 5 6 -0.06 -0.02 0.03 -0.01 0.03 -0.02 0.00 0.03 -0.02 6 6 0.00 0.10 -0.07 0.06 0.00 -0.02 0.05 -0.01 -0.01 7 6 0.07 -0.03 0.01 0.01 -0.03 0.02 0.01 -0.02 0.01 8 1 -0.13 -0.13 0.13 0.17 0.05 -0.07 0.16 0.05 -0.07 9 6 0.00 -0.04 0.03 -0.02 0.00 0.01 -0.02 0.00 0.00 10 1 0.02 -0.08 -0.12 0.01 -0.01 0.00 0.00 0.00 0.02 11 1 0.01 0.17 0.09 -0.01 0.02 0.01 0.00 0.00 -0.01 12 1 -0.02 0.23 -0.21 -0.01 0.02 -0.01 0.00 -0.01 0.01 13 1 0.20 -0.16 0.06 0.22 -0.07 0.01 0.19 -0.05 0.00 14 6 -0.02 0.00 0.00 0.03 0.02 -0.02 0.03 0.02 -0.02 15 1 0.07 0.06 -0.06 -0.24 -0.04 0.14 -0.25 -0.05 0.15 16 1 0.03 0.08 0.02 -0.13 -0.09 -0.14 -0.14 -0.10 -0.14 17 1 -0.05 0.01 -0.04 0.04 0.03 0.08 0.05 0.02 0.10 18 7 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.04 0.00 -0.02 19 6 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.00 0.02 20 6 -0.02 0.00 0.01 -0.02 0.00 0.00 0.03 0.00 -0.02 21 7 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.04 0.00 0.02 22 6 0.02 0.03 0.02 0.10 0.00 -0.02 -0.11 0.00 0.02 23 6 0.10 -0.03 -0.04 -0.10 -0.06 -0.02 0.08 0.05 0.02 24 6 -0.08 -0.04 -0.01 0.01 0.03 0.02 -0.01 -0.02 -0.02 25 6 0.01 0.13 0.09 0.06 -0.01 -0.02 -0.05 -0.01 0.01 26 6 0.08 -0.03 -0.04 -0.01 -0.03 -0.02 0.00 0.03 0.02 27 6 -0.11 -0.03 0.00 -0.07 0.05 0.05 0.07 -0.05 -0.05 28 6 0.03 0.00 0.00 0.03 -0.02 -0.02 -0.04 0.02 0.02 29 1 -0.04 0.10 -0.03 -0.13 0.09 -0.13 0.14 -0.10 0.14 30 1 0.06 0.01 0.06 0.04 -0.02 0.08 -0.05 0.02 -0.10 31 1 -0.10 0.07 0.08 -0.24 0.04 0.14 0.25 -0.05 -0.15 32 1 -0.24 -0.19 -0.08 0.21 0.07 0.01 -0.19 -0.05 0.00 33 6 0.01 -0.05 -0.04 -0.02 0.00 0.01 0.02 0.00 0.00 34 1 -0.03 0.25 -0.06 -0.01 -0.03 0.00 0.00 0.00 0.01 35 1 0.02 0.23 0.28 -0.01 -0.02 -0.02 0.00 0.00 -0.01 36 1 -0.06 -0.11 0.08 0.01 0.02 0.00 0.00 0.00 -0.01 37 1 0.17 -0.17 -0.16 0.17 -0.05 -0.07 -0.17 0.05 0.07 38 6 -0.03 0.00 0.00 0.04 0.03 0.01 -0.04 -0.02 -0.01 39 1 0.12 0.00 0.13 -0.24 0.08 -0.18 0.23 -0.08 0.17 40 1 0.12 0.11 -0.03 -0.28 -0.19 0.10 0.26 0.17 -0.10 41 1 -0.08 0.04 0.05 0.11 -0.08 -0.01 -0.10 0.07 0.01 42 1 0.08 -0.03 0.03 0.06 0.00 0.01 -0.12 0.00 -0.05 43 1 -0.07 -0.02 -0.03 0.06 0.00 0.01 0.12 0.00 0.05 44 1 -0.10 0.00 -0.11 -0.24 -0.09 -0.18 -0.23 -0.08 -0.16 45 1 -0.10 0.09 0.03 -0.28 0.19 0.10 -0.26 0.17 0.10 46 1 0.06 0.04 -0.04 0.11 0.08 -0.01 0.10 0.07 -0.01 91 92 93 A A A Frequencies -- 1477.2171 1477.3107 1487.4797 Red. masses -- 1.0511 1.0522 1.0477 Frc consts -- 1.3514 1.3529 1.3658 IR Inten -- 13.8377 3.8944 5.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 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 0.01 0.01 -0.01 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 1 -0.02 -0.01 0.00 0.02 0.01 -0.01 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 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 11 1 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 12 1 0.00 -0.02 0.02 0.00 0.03 -0.03 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.01 -0.01 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.01 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 31 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.02 -0.02 32 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.04 34 1 0.01 0.03 -0.01 0.00 0.02 -0.01 0.31 -0.42 -0.16 35 1 0.01 0.02 0.03 0.01 0.02 0.02 -0.26 0.28 0.20 36 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.20 -0.23 0.64 37 1 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.03 0.02 0.01 38 6 0.00 -0.02 0.03 0.00 -0.02 0.03 0.00 0.00 0.00 39 1 -0.26 -0.17 -0.29 -0.21 -0.14 -0.23 -0.03 0.02 -0.01 40 1 0.09 0.24 0.24 0.07 0.19 0.19 -0.03 -0.02 0.01 41 1 0.05 0.32 -0.44 0.04 0.26 -0.36 0.02 -0.02 0.00 42 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 43 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 44 1 -0.21 0.14 -0.23 0.26 -0.17 0.29 0.00 0.00 0.00 45 1 0.07 -0.19 0.19 -0.09 0.23 -0.24 0.00 0.00 0.00 46 1 0.04 -0.26 -0.36 -0.06 0.32 0.44 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1488.1368 1490.3188 1491.1977 Red. masses -- 1.0482 1.0504 1.0511 Frc consts -- 1.3677 1.3746 1.3771 IR Inten -- 5.1630 18.4583 5.1632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 9 6 -0.03 -0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.30 0.07 0.62 -0.02 0.03 0.07 -0.02 0.03 0.05 11 1 0.30 0.54 -0.04 0.04 -0.02 -0.04 0.03 -0.03 -0.03 12 1 -0.30 -0.19 0.06 0.00 -0.08 0.06 0.00 -0.06 0.05 13 1 -0.02 0.01 0.00 0.03 -0.01 0.01 0.03 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.03 15 1 0.02 0.04 -0.02 0.04 -0.27 0.04 0.03 -0.23 0.04 16 1 -0.01 -0.04 0.01 0.23 0.41 0.04 0.19 0.35 0.03 17 1 0.01 -0.02 -0.06 -0.21 0.24 0.40 -0.18 0.20 0.34 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 28 6 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.03 29 1 0.00 0.01 0.00 0.19 -0.35 0.03 -0.22 0.41 -0.03 30 1 0.00 0.00 -0.01 -0.18 -0.20 0.34 0.21 0.24 -0.40 31 1 0.00 0.00 0.00 0.04 0.23 0.03 -0.04 -0.27 -0.04 32 1 0.00 0.00 0.00 0.03 0.01 0.01 -0.03 -0.01 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 1 0.00 0.00 0.00 0.01 0.06 -0.02 -0.02 -0.07 0.02 35 1 0.00 0.00 0.00 0.02 0.04 0.06 -0.02 -0.05 -0.07 36 1 0.00 0.00 0.00 -0.04 -0.02 0.01 0.05 0.03 -0.02 37 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.02 0.01 40 1 0.00 0.00 0.00 -0.03 -0.02 0.01 0.02 0.02 -0.01 41 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 42 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 43 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 44 1 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 45 1 -0.02 0.01 0.00 -0.03 0.02 0.01 -0.02 0.01 0.01 46 1 0.01 0.02 0.00 0.02 0.02 0.00 0.01 0.02 0.00 97 98 99 A A A Frequencies -- 1495.7184 1496.6165 1505.1746 Red. masses -- 1.0701 1.0661 1.2549 Frc consts -- 1.4105 1.4069 1.6751 IR Inten -- 2.3651 2.3997 28.0872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 2 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.06 -0.02 0.03 3 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.04 -0.03 4 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.06 -0.03 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.01 6 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.03 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 8 1 0.07 0.04 -0.04 -0.01 0.00 0.00 -0.05 -0.06 0.05 9 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 0.26 -0.17 -0.16 -0.02 0.01 0.01 -0.19 0.12 0.15 11 1 -0.14 0.33 0.22 0.01 -0.02 -0.01 0.13 -0.20 -0.16 12 1 -0.12 0.35 -0.34 0.01 -0.02 0.02 0.07 -0.25 0.24 13 1 -0.05 0.03 -0.01 0.00 0.00 0.00 0.13 -0.08 0.04 14 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.02 -0.01 15 1 -0.23 -0.15 0.16 0.01 0.01 -0.01 -0.32 -0.07 0.19 16 1 -0.09 0.05 -0.14 0.00 -0.01 0.01 -0.22 -0.07 -0.22 17 1 0.07 0.02 0.25 0.00 0.00 -0.02 0.18 -0.08 0.17 18 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 23 6 0.00 0.00 0.00 0.02 0.02 0.01 0.01 -0.01 -0.01 24 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.01 0.01 26 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 28 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 29 1 0.01 0.00 0.01 0.09 0.05 0.15 0.05 -0.02 0.05 30 1 -0.01 0.00 -0.01 -0.08 0.01 -0.26 -0.04 -0.02 -0.03 31 1 0.02 -0.01 -0.01 0.24 -0.15 -0.16 0.07 -0.01 -0.04 32 1 0.00 0.00 0.00 0.05 0.03 0.01 -0.04 -0.02 -0.01 33 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 34 1 0.00 0.02 -0.01 0.08 0.43 -0.13 -0.03 -0.08 0.03 35 1 0.01 0.01 0.02 0.18 0.24 0.34 -0.03 -0.05 -0.07 36 1 -0.02 -0.01 0.00 -0.31 -0.14 0.01 0.06 0.03 -0.02 37 1 0.00 0.00 0.00 -0.06 0.03 0.04 0.01 -0.02 -0.01 38 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.01 0.00 39 1 -0.01 0.01 -0.01 -0.20 0.14 -0.09 -0.06 0.04 -0.03 40 1 -0.02 -0.01 0.00 -0.26 -0.18 0.07 -0.07 -0.04 0.03 41 1 0.01 -0.01 0.00 0.16 -0.19 -0.02 0.05 -0.05 -0.01 42 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 43 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 44 1 0.19 0.13 0.08 -0.01 -0.01 0.00 0.25 0.16 0.11 45 1 0.25 -0.18 -0.06 -0.01 0.01 0.00 0.29 -0.17 -0.11 46 1 -0.16 -0.18 0.02 0.01 0.01 0.00 -0.18 -0.18 0.06 100 101 102 A A A Frequencies -- 1505.3747 1515.5616 1515.9955 Red. masses -- 1.2520 1.3737 1.3855 Frc consts -- 1.6716 1.8590 1.8761 IR Inten -- 20.7873 61.2259 0.5622 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 0.01 0.00 2 6 0.01 0.01 -0.01 -0.05 0.03 -0.01 -0.06 0.04 -0.02 3 6 0.00 -0.01 0.01 0.05 0.00 -0.01 0.06 0.00 -0.01 4 6 -0.01 0.01 0.00 -0.03 -0.03 0.03 -0.04 -0.04 0.03 5 6 0.01 0.00 0.00 -0.02 0.02 -0.01 -0.02 0.02 -0.01 6 6 0.00 -0.01 0.01 0.04 0.00 -0.01 0.05 0.00 -0.01 7 6 -0.01 0.00 0.00 -0.01 -0.02 0.02 -0.01 -0.03 0.02 8 1 0.01 0.02 -0.01 0.13 0.04 -0.06 0.15 0.05 -0.07 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.04 -0.03 -0.04 -0.02 0.01 0.01 -0.02 0.01 0.01 11 1 -0.03 0.05 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 12 1 -0.02 0.06 -0.06 -0.01 -0.02 0.02 -0.01 -0.01 0.01 13 1 -0.03 0.02 -0.01 0.14 -0.05 0.00 0.16 -0.06 0.00 14 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 15 1 0.09 0.02 -0.05 0.24 0.09 -0.15 0.29 0.11 -0.19 16 1 0.06 0.01 0.06 0.15 0.02 0.16 0.19 0.03 0.20 17 1 -0.05 0.02 -0.05 -0.16 0.07 -0.18 -0.20 0.09 -0.22 18 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 20 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 21 7 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 22 6 0.00 0.04 0.03 0.06 0.00 -0.01 -0.05 0.00 0.01 23 6 0.06 -0.02 -0.03 -0.06 -0.04 -0.02 0.05 0.03 0.01 24 6 -0.04 -0.01 0.00 -0.01 0.03 0.02 0.01 -0.02 -0.02 25 6 0.00 0.04 0.03 0.05 -0.01 -0.02 -0.04 0.00 0.01 26 6 0.06 0.00 -0.01 -0.02 -0.02 -0.01 0.02 0.02 0.01 27 6 -0.06 -0.03 -0.01 -0.04 0.04 0.03 0.04 -0.03 -0.03 28 6 -0.01 0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 29 1 0.22 -0.07 0.22 0.18 -0.03 0.20 -0.16 0.03 -0.17 30 1 -0.18 -0.08 -0.17 -0.19 -0.09 -0.22 0.16 0.08 0.18 31 1 0.32 -0.07 -0.19 0.29 -0.11 -0.18 -0.24 0.09 0.15 32 1 -0.14 -0.08 -0.04 0.17 0.06 0.01 -0.13 -0.05 0.00 33 6 0.00 0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 34 1 -0.10 -0.29 0.12 0.00 0.02 -0.01 0.00 -0.01 0.00 35 1 -0.11 -0.20 -0.27 0.00 0.02 0.02 0.00 -0.01 -0.01 36 1 0.24 0.13 -0.07 -0.03 -0.01 0.01 0.02 0.01 -0.01 37 1 0.05 -0.06 -0.05 0.15 -0.05 -0.07 -0.13 0.04 0.06 38 6 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 39 1 -0.24 0.14 -0.11 0.19 -0.14 0.07 -0.15 0.11 -0.06 40 1 -0.27 -0.16 0.10 0.24 0.15 -0.07 -0.19 -0.12 0.06 41 1 0.17 -0.16 -0.06 -0.17 0.19 0.05 0.14 -0.16 -0.04 42 1 0.01 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 43 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 44 1 -0.06 -0.03 -0.03 0.16 0.12 0.06 0.18 0.14 0.07 45 1 -0.07 0.04 0.03 0.20 -0.13 -0.06 0.23 -0.15 -0.07 46 1 0.04 0.04 -0.02 -0.14 -0.16 0.04 -0.17 -0.19 0.05 103 104 105 A A A Frequencies -- 1601.5894 1601.8841 1635.6192 Red. masses -- 6.3000 6.3108 5.2040 Frc consts -- 9.5213 9.5410 8.2026 IR Inten -- 6.1520 2.3042 0.0398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.02 0.02 0.01 0.01 -0.01 2 6 -0.03 0.14 -0.10 -0.02 0.14 -0.10 -0.16 -0.01 0.04 3 6 0.02 -0.19 0.14 0.02 -0.19 0.14 0.07 0.00 -0.01 4 6 0.02 0.14 -0.10 0.02 0.14 -0.10 -0.14 0.01 0.01 5 6 0.09 -0.12 0.07 0.09 -0.12 0.06 0.20 -0.07 0.01 6 6 -0.02 0.20 -0.14 -0.02 0.20 -0.14 -0.16 0.02 0.02 7 6 -0.09 -0.13 0.11 -0.09 -0.12 0.11 0.19 0.06 -0.08 8 1 0.25 0.04 -0.08 0.25 0.04 -0.08 -0.26 -0.16 0.18 9 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.02 0.00 0.00 10 1 -0.18 0.07 0.08 -0.17 0.07 0.08 0.00 0.00 -0.02 11 1 0.14 -0.07 -0.10 0.14 -0.07 -0.10 0.03 -0.03 -0.02 12 1 0.04 -0.10 0.09 0.04 -0.10 0.09 0.05 0.00 0.01 13 1 -0.21 0.02 0.03 -0.21 0.02 0.03 -0.31 0.16 -0.04 14 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.01 0.00 15 1 -0.05 -0.06 0.04 -0.05 -0.06 0.04 0.06 0.00 -0.03 16 1 -0.03 0.06 -0.06 -0.03 0.06 -0.05 0.05 -0.03 0.06 17 1 0.07 -0.04 0.11 0.07 -0.04 0.11 -0.05 0.03 -0.05 18 7 -0.01 0.02 -0.02 0.00 0.02 -0.02 -0.07 0.00 -0.06 19 6 0.00 -0.01 0.02 -0.01 0.00 0.00 0.11 0.00 0.08 20 6 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.10 0.00 -0.08 21 7 0.01 0.02 0.02 0.00 -0.02 -0.02 0.07 0.00 0.05 22 6 -0.02 -0.19 -0.14 0.02 0.19 0.14 -0.06 -0.01 0.01 23 6 0.02 0.14 0.10 -0.02 -0.14 -0.10 0.15 0.00 -0.04 24 6 0.09 -0.12 -0.11 -0.09 0.13 0.11 -0.18 0.05 0.08 25 6 0.02 0.20 0.14 -0.02 -0.20 -0.14 0.16 0.02 -0.02 26 6 -0.09 -0.12 -0.06 0.09 0.12 0.07 -0.19 -0.07 -0.01 27 6 -0.02 0.14 0.10 0.02 -0.14 -0.10 0.13 0.02 -0.01 28 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.01 -0.01 0.00 29 1 0.03 0.06 0.06 -0.03 -0.06 -0.06 -0.05 -0.03 -0.06 30 1 -0.07 -0.04 -0.11 0.07 0.04 0.11 0.05 0.03 0.04 31 1 0.05 -0.06 -0.04 -0.05 0.06 0.05 -0.06 0.00 0.02 32 1 0.21 0.02 -0.03 -0.21 -0.01 0.03 0.29 0.15 0.04 33 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.00 0.00 34 1 -0.12 -0.10 0.08 0.12 0.10 -0.08 -0.04 -0.04 0.02 35 1 -0.08 -0.07 -0.10 0.08 0.07 0.10 -0.05 0.00 -0.02 36 1 0.19 0.07 -0.05 -0.19 -0.07 0.05 0.01 0.00 0.01 37 1 -0.25 0.04 0.08 0.25 -0.04 -0.08 0.25 -0.16 -0.17 38 6 0.00 -0.02 -0.02 0.00 0.02 0.02 -0.01 0.01 0.01 39 1 0.01 0.04 0.03 -0.01 -0.04 -0.03 -0.06 0.07 0.01 40 1 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.06 0.00 0.05 41 1 0.03 -0.07 -0.01 -0.03 0.07 0.01 0.05 -0.05 -0.03 42 1 -0.01 0.05 -0.02 0.02 -0.04 0.00 0.17 0.00 -0.02 43 1 0.01 0.05 0.02 0.02 0.04 0.00 -0.17 0.00 0.02 44 1 -0.01 0.04 -0.03 -0.01 0.04 -0.03 0.06 0.08 -0.01 45 1 0.02 -0.02 0.01 0.01 -0.02 0.01 0.06 0.00 -0.05 46 1 -0.04 -0.08 0.01 -0.04 -0.08 0.01 -0.06 -0.06 0.03 106 107 108 A A A Frequencies -- 1640.2174 1679.2812 1683.5788 Red. masses -- 5.3502 6.3941 10.3445 Frc consts -- 8.4805 10.6236 17.2754 IR Inten -- 17.3452 0.1372 107.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.17 0.00 0.04 -0.09 0.02 0.00 -0.07 0.01 0.01 3 6 0.08 -0.01 -0.01 0.02 -0.01 0.01 -0.05 -0.01 0.01 4 6 -0.15 0.01 0.02 -0.07 0.00 0.02 -0.04 0.00 0.01 5 6 0.20 -0.08 0.01 0.08 -0.03 0.00 0.06 -0.02 0.00 6 6 -0.16 0.02 0.02 -0.06 0.01 0.00 -0.05 0.01 0.00 7 6 0.19 0.05 -0.08 0.08 0.02 -0.03 0.06 0.01 -0.02 8 1 -0.25 -0.16 0.17 -0.07 -0.06 0.06 -0.06 -0.05 0.05 9 6 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.03 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 12 1 0.05 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.30 0.15 -0.04 -0.10 0.05 -0.02 -0.07 0.04 -0.01 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.01 -0.02 0.01 -0.03 0.00 0.01 -0.02 0.00 16 1 0.06 -0.03 0.06 0.03 0.00 0.03 0.02 0.01 0.02 17 1 -0.06 0.04 -0.04 -0.03 0.03 0.01 -0.02 0.02 0.01 18 7 -0.05 0.00 -0.03 0.19 0.01 0.14 0.35 0.01 0.23 19 6 0.04 0.00 0.04 -0.31 -0.01 -0.21 -0.36 -0.01 -0.27 20 6 0.05 0.00 0.04 0.31 -0.01 0.21 -0.35 0.01 -0.27 21 7 -0.05 0.00 -0.04 -0.20 0.01 -0.15 0.35 0.00 0.23 22 6 0.08 0.01 -0.01 -0.02 -0.01 -0.01 -0.05 0.01 0.01 23 6 -0.18 0.00 0.04 0.09 0.02 0.00 -0.07 -0.01 0.01 24 6 0.20 -0.06 -0.08 -0.08 0.02 0.03 0.06 -0.01 -0.02 25 6 -0.17 -0.03 0.02 0.06 0.01 0.00 -0.05 -0.01 0.00 26 6 0.22 0.08 0.02 -0.08 -0.03 0.00 0.06 0.02 0.00 27 6 -0.15 -0.01 0.02 0.07 0.00 -0.02 -0.04 0.00 0.01 28 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.06 0.03 0.06 -0.03 0.00 -0.03 0.02 -0.01 0.02 30 1 -0.06 -0.04 -0.04 0.03 0.03 -0.01 -0.02 -0.02 0.01 31 1 0.06 0.01 -0.02 -0.01 -0.03 0.00 0.01 0.02 0.00 32 1 -0.32 -0.16 -0.04 0.10 0.05 0.02 -0.07 -0.04 -0.01 33 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 34 1 0.04 0.04 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 35 1 0.06 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 36 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 37 1 -0.26 0.17 0.18 0.07 -0.06 -0.06 -0.06 0.05 0.05 38 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.07 -0.08 -0.01 -0.05 0.03 -0.01 0.04 -0.03 0.02 40 1 0.07 0.01 -0.05 -0.04 -0.01 0.03 0.04 0.01 -0.03 41 1 -0.07 0.07 0.04 0.05 -0.04 -0.04 -0.04 0.03 0.03 42 1 -0.02 0.00 0.03 -0.47 0.00 0.05 0.20 -0.01 -0.20 43 1 -0.01 0.00 0.03 0.47 0.00 -0.05 0.21 0.01 -0.20 44 1 0.07 0.08 -0.01 0.05 0.03 0.01 0.04 0.03 0.02 45 1 0.06 -0.01 -0.05 0.04 -0.01 -0.03 0.04 -0.01 -0.03 46 1 -0.06 -0.06 0.04 -0.05 -0.04 0.04 -0.04 -0.03 0.03 109 110 111 A A A Frequencies -- 3018.7618 3020.0754 3025.3464 Red. masses -- 1.0408 1.0390 1.0385 Frc consts -- 5.5880 5.5836 5.6004 IR Inten -- 47.7247 44.6726 17.1549 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 -0.03 -0.04 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 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.12 -0.38 0.11 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.23 0.12 -0.36 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.14 0.51 0.59 0.00 0.01 0.02 0.00 0.02 0.02 13 1 0.01 0.01 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.03 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.02 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 30 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 31 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 32 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 34 1 -0.01 0.00 -0.01 0.26 0.06 0.43 0.00 0.00 0.00 35 1 0.00 -0.01 0.01 0.16 0.56 -0.48 0.00 -0.01 0.00 36 1 0.00 0.01 0.00 0.11 -0.36 -0.17 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 39 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.09 0.07 -0.11 40 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.14 -0.15 0.13 41 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.11 -0.07 -0.06 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.25 -0.20 -0.32 45 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.40 0.45 0.37 46 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.32 0.21 -0.19 112 113 114 A A A Frequencies -- 3025.4869 3029.8271 3029.9596 Red. masses -- 1.0385 1.0398 1.0398 Frc consts -- 5.6006 5.6239 5.6245 IR Inten -- 34.3688 14.7474 18.8114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 1 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 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.03 15 1 0.00 0.00 0.01 0.10 0.06 0.20 0.31 0.19 0.60 16 1 0.00 0.00 0.00 0.10 -0.04 -0.10 0.31 -0.13 -0.29 17 1 0.00 0.00 0.00 -0.09 -0.11 0.02 -0.26 -0.33 0.07 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.01 0.01 0.01 29 1 -0.02 -0.01 0.01 0.31 0.13 -0.29 -0.10 -0.04 0.10 30 1 0.01 -0.02 0.00 -0.26 0.33 0.07 0.09 -0.11 -0.02 31 1 -0.01 0.01 -0.03 0.31 -0.19 0.60 -0.10 0.06 -0.20 32 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 36 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 37 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.25 0.20 -0.32 0.01 0.01 -0.02 0.00 0.00 0.00 40 1 0.40 -0.45 0.37 0.02 -0.02 0.02 0.00 0.00 0.00 41 1 -0.32 -0.21 -0.19 -0.02 -0.01 -0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.03 0.00 -0.14 -0.01 0.00 0.05 43 1 0.00 0.00 0.01 0.01 0.00 -0.04 0.03 0.00 -0.14 44 1 -0.09 0.07 0.11 0.01 0.00 -0.01 0.01 -0.01 -0.01 45 1 -0.14 -0.15 -0.12 0.01 0.01 0.01 0.02 0.02 0.02 46 1 0.11 -0.07 0.07 -0.01 0.01 0.00 -0.01 0.01 -0.01 115 116 117 A A A Frequencies -- 3054.2638 3055.9071 3067.5403 Red. masses -- 1.0863 1.0867 1.0972 Frc consts -- 5.9706 5.9790 6.0831 IR Inten -- 1.7282 37.9102 17.4562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.07 0.03 0.06 -0.06 0.02 0.06 0.00 0.00 0.00 17 1 0.07 0.09 -0.02 0.06 0.08 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.06 -0.01 0.00 0.05 0.00 0.00 0.00 20 6 0.01 0.00 -0.05 -0.01 0.00 0.06 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 1 0.06 0.02 -0.05 -0.07 -0.03 0.06 0.00 0.00 0.00 30 1 -0.06 0.08 0.02 0.07 -0.10 -0.02 0.00 0.00 0.00 31 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.07 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.12 0.60 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.46 0.39 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.23 -0.13 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.12 -0.01 0.63 0.14 0.01 -0.72 0.00 0.00 0.00 43 1 0.14 -0.01 -0.73 0.12 -0.01 -0.62 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 3068.9271 3073.1712 3073.2766 Red. masses -- 1.0944 1.0959 1.0960 Frc consts -- 6.0730 6.0982 6.0989 IR Inten -- 19.3684 17.6404 8.0710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.08 0.00 -0.01 -0.02 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 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 6 -0.03 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.36 -0.21 0.53 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 0.38 0.43 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 38 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 -0.04 0.08 39 1 0.00 0.00 0.00 0.09 0.06 -0.10 0.40 0.28 -0.46 40 1 0.00 0.00 0.00 -0.08 0.09 -0.07 -0.36 0.39 -0.31 41 1 0.00 0.00 0.00 -0.05 -0.04 -0.03 -0.25 -0.18 -0.14 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.40 -0.28 -0.46 -0.09 0.06 0.10 45 1 0.00 0.00 0.00 -0.36 -0.39 -0.30 0.08 0.09 0.07 46 1 0.00 0.00 0.00 -0.25 0.19 -0.14 0.05 -0.04 0.03 121 122 123 A A A Frequencies -- 3079.6690 3079.7364 3096.4303 Red. masses -- 1.0969 1.0969 1.1018 Frc consts -- 6.1294 6.1299 6.2241 IR Inten -- 15.8801 16.8618 14.8721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.73 -0.22 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.16 -0.47 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.07 13 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.02 14 6 0.00 -0.01 -0.01 -0.02 -0.06 -0.06 0.00 0.00 0.00 15 1 0.04 0.02 0.07 0.30 0.17 0.56 0.00 0.00 0.00 16 1 -0.05 0.02 0.04 -0.39 0.14 0.33 0.00 0.00 0.00 17 1 0.04 0.05 -0.01 0.30 0.38 -0.11 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.02 0.06 -0.06 0.00 -0.01 0.01 0.00 0.00 0.00 29 1 -0.39 -0.14 0.33 0.05 0.02 -0.04 0.00 0.00 0.00 30 1 0.30 -0.39 -0.11 -0.04 0.06 0.02 0.00 0.00 0.00 31 1 0.29 -0.16 0.56 -0.04 0.02 -0.07 0.00 0.00 0.00 32 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.03 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 0.03 -0.02 0.00 0.13 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3096.8107 3102.0314 3102.2901 Red. masses -- 1.1009 1.1019 1.1019 Frc consts -- 6.2206 6.2473 6.2484 IR Inten -- 15.7453 24.0002 7.4504 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 0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.01 -0.03 0.02 14 6 0.00 0.00 0.00 -0.06 -0.02 0.03 -0.05 -0.02 0.03 15 1 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 16 1 0.00 0.00 0.00 0.36 -0.15 -0.33 0.32 -0.14 -0.29 17 1 0.00 0.00 0.00 0.32 0.42 -0.10 0.28 0.37 -0.08 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.05 0.02 0.03 0.06 -0.02 -0.03 29 1 0.00 0.00 0.00 0.32 0.14 -0.29 -0.37 -0.15 0.33 30 1 0.00 0.00 0.00 0.28 -0.37 -0.08 -0.31 0.42 0.09 31 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 32 1 0.02 -0.03 -0.03 -0.01 0.03 0.02 0.01 -0.03 -0.02 33 6 0.00 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.25 0.05 0.38 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.03 0.11 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.25 0.75 0.36 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 41 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.06 0.04 0.04 42 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 43 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 44 1 0.00 0.00 0.00 -0.02 0.01 0.02 -0.03 0.02 0.04 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 46 1 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.06 0.04 -0.03 127 128 129 A A A Frequencies -- 3103.5569 3103.6891 3146.4442 Red. masses -- 1.1025 1.1024 1.0893 Frc consts -- 6.2565 6.2569 6.3536 IR Inten -- 35.5053 9.4179 25.8647 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 0.05 -0.03 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 1 0.02 -0.03 0.02 0.02 -0.02 0.01 -0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 14 6 0.00 0.00 0.00 0.01 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 -0.03 0.01 0.03 -0.04 0.02 0.04 0.00 0.00 0.00 17 1 -0.03 -0.04 0.01 -0.04 -0.05 0.01 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -0.04 -0.05 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.03 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 0.01 0.05 0.02 -0.05 -0.01 0.00 0.01 30 1 -0.01 0.01 0.00 0.04 -0.06 -0.01 -0.02 0.03 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.40 0.31 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 37 1 0.02 0.02 0.01 -0.03 -0.03 -0.02 0.48 0.58 0.33 38 6 0.05 0.03 0.00 -0.07 -0.04 0.00 0.00 0.00 0.00 39 1 -0.17 -0.13 0.22 0.25 0.18 -0.32 0.01 0.01 -0.01 40 1 -0.04 0.06 -0.04 0.05 -0.09 0.06 0.00 0.00 0.00 41 1 -0.34 -0.24 -0.21 0.49 0.34 0.30 0.03 0.03 0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.25 0.19 0.32 -0.17 0.13 0.22 0.00 0.00 0.00 45 1 -0.05 -0.09 -0.06 -0.04 -0.06 -0.04 0.00 0.00 0.00 46 1 -0.49 0.34 -0.30 -0.34 0.24 -0.21 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3146.5032 3148.3969 3148.6542 Red. masses -- 1.0892 1.0897 1.0897 Frc consts -- 6.3534 6.3640 6.3654 IR Inten -- 24.1453 37.5819 9.7608 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.05 0.04 0.00 0.01 -0.01 0.02 0.03 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.03 0.02 0.01 -0.02 0.01 0.04 -0.05 0.03 8 1 -0.29 0.35 -0.20 -0.17 0.20 -0.12 -0.47 0.57 -0.33 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.34 0.62 -0.49 -0.06 -0.11 0.09 -0.18 -0.34 0.27 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 0.03 0.03 0.02 -0.01 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.03 -0.05 -0.04 -0.01 0.02 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.02 0.04 0.01 0.01 -0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.02 -0.02 -0.31 0.57 0.44 0.10 -0.19 -0.15 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 -0.01 0.00 37 1 -0.01 -0.01 -0.01 -0.30 -0.37 -0.21 0.11 0.13 0.08 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.03 0.03 -0.02 ------------------- - 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 7 and mass 14.00307 Atom 22 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Molecular mass: 292.19395 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2209.97356******************** X 1.00000 -0.00001 -0.00252 Y 0.00001 1.00000 0.00000 Z 0.00252 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03919 0.00445 0.00433 Rotational constants (GHZ): 0.81663 0.09278 0.09022 Zero-point vibrational energy 1016952.9 (Joules/Mol) 243.05758 (Kcal/Mol) Warning -- explicit consideration of 40 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 28.15 34.60 38.91 50.37 53.41 (Kelvin) 84.94 86.70 152.37 196.62 208.51 213.65 219.89 225.50 254.57 272.27 276.13 310.46 327.96 329.13 355.18 396.00 398.64 434.56 458.73 465.74 556.75 577.04 617.87 619.75 733.63 739.28 748.54 750.49 774.74 782.78 823.82 825.65 840.88 862.72 870.43 899.87 1079.68 1093.75 1142.66 1200.03 1255.65 1256.99 1292.51 1293.09 1354.75 1368.10 1399.98 1400.60 1413.71 1466.74 1479.93 1481.82 1486.55 1488.03 1513.96 1515.57 1524.90 1525.12 1529.54 1529.86 1531.83 1532.05 1676.06 1684.76 1690.22 1764.64 1772.02 1841.69 1842.97 1866.40 1870.57 1894.45 1898.01 1904.31 1981.50 2035.00 2035.11 2036.93 2037.07 2040.43 2040.82 2076.66 2077.90 2097.06 2101.26 2125.38 2125.52 2140.15 2141.09 2144.23 2145.50 2152.00 2153.29 2165.61 2165.90 2180.55 2181.18 2304.33 2304.75 2353.29 2359.90 2416.11 2422.29 4343.32 4345.21 4352.79 4353.00 4359.24 4359.43 4394.40 4396.76 4413.50 4415.50 4421.60 4421.75 4430.95 4431.05 4455.07 4455.61 4463.13 4463.50 4465.32 4465.51 4527.03 4527.11 4529.84 4530.21 Zero-point correction= 0.387337 (Hartree/Particle) Thermal correction to Energy= 0.410983 Thermal correction to Enthalpy= 0.411927 Thermal correction to Gibbs Free Energy= 0.331616 Sum of electronic and zero-point Energies= -885.951142 Sum of electronic and thermal Energies= -885.927496 Sum of electronic and thermal Enthalpies= -885.926552 Sum of electronic and thermal Free Energies= -886.006863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 257.896 87.129 169.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.914 Rotational 0.889 2.981 35.107 Vibrational 256.118 81.167 91.008 Vibration 1 0.593 1.986 6.678 Vibration 2 0.593 1.985 6.268 Vibration 3 0.593 1.984 6.035 Vibration 4 0.594 1.982 5.523 Vibration 5 0.594 1.982 5.407 Vibration 6 0.596 1.974 4.489 Vibration 7 0.597 1.973 4.449 Vibration 8 0.605 1.945 3.343 Vibration 9 0.614 1.917 2.850 Vibration 10 0.616 1.908 2.738 Vibration 11 0.618 1.904 2.691 Vibration 12 0.619 1.900 2.637 Vibration 13 0.620 1.895 2.589 Vibration 14 0.628 1.871 2.361 Vibration 15 0.633 1.855 2.235 Vibration 16 0.634 1.851 2.209 Vibration 17 0.645 1.817 1.994 Vibration 18 0.651 1.798 1.895 Vibration 19 0.651 1.797 1.889 Vibration 20 0.661 1.768 1.753 Vibration 21 0.677 1.719 1.563 Vibration 22 0.678 1.716 1.552 Vibration 23 0.694 1.670 1.406 Vibration 24 0.705 1.638 1.316 Vibration 25 0.708 1.628 1.291 Vibration 26 0.755 1.498 1.012 Vibration 27 0.767 1.468 0.959 Vibration 28 0.791 1.406 0.860 Vibration 29 0.792 1.403 0.856 Vibration 30 0.865 1.228 0.634 Vibration 31 0.869 1.219 0.624 Vibration 32 0.875 1.205 0.609 Vibration 33 0.877 1.202 0.606 Vibration 34 0.894 1.165 0.569 Vibration 35 0.899 1.153 0.557 Vibration 36 0.929 1.091 0.499 Vibration 37 0.930 1.088 0.497 Vibration 38 0.941 1.065 0.477 Vibration 39 0.958 1.033 0.450 Vibration 40 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.293520-152 -152.532363 -351.218745 Total V=0 0.426448D+26 25.629866 59.014948 Vib (Bot) 0.142428-167 -167.846406 -386.480632 Vib (Bot) 1 0.105875D+02 1.024794 2.359675 Vib (Bot) 2 0.861296D+01 0.935152 2.153268 Vib (Bot) 3 0.765767D+01 0.884096 2.035707 Vib (Bot) 4 0.591271D+01 0.771787 1.777104 Vib (Bot) 5 0.557456D+01 0.746211 1.718213 Vib (Bot) 6 0.349844D+01 0.543875 1.252317 Vib (Bot) 7 0.342666D+01 0.534871 1.231585 Vib (Bot) 8 0.193560D+01 0.286815 0.660416 Vib (Bot) 9 0.148924D+01 0.172965 0.398267 Vib (Bot) 10 0.140121D+01 0.146502 0.337334 Vib (Bot) 11 0.136608D+01 0.135476 0.311944 Vib (Bot) 12 0.132567D+01 0.122435 0.281917 Vib (Bot) 13 0.129121D+01 0.110995 0.255576 Vib (Bot) 14 0.113637D+01 0.055520 0.127840 Vib (Bot) 15 0.105791D+01 0.024447 0.056291 Vib (Bot) 16 0.104209D+01 0.017905 0.041228 Vib (Bot) 17 0.918293D+00 -0.037019 -0.085239 Vib (Bot) 18 0.864844D+00 -0.063062 -0.145207 Vib (Bot) 19 0.861464D+00 -0.064763 -0.149122 Vib (Bot) 20 0.791773D+00 -0.101399 -0.233481 Vib (Bot) 21 0.700282D+00 -0.154727 -0.356272 Vib (Bot) 22 0.694990D+00 -0.158021 -0.363857 Vib (Bot) 23 0.628924D+00 -0.201402 -0.463744 Vib (Bot) 24 0.590007D+00 -0.229143 -0.527621 Vib (Bot) 25 0.579423D+00 -0.237004 -0.545722 Vib (Bot) 26 0.464961D+00 -0.332583 -0.765802 Vib (Bot) 27 0.444061D+00 -0.352557 -0.811793 Vib (Bot) 28 0.405912D+00 -0.391569 -0.901620 Vib (Bot) 29 0.404263D+00 -0.393336 -0.905689 Vib (Bot) 30 0.319485D+00 -0.495550 -1.141046 Vib (Bot) 31 0.315913D+00 -0.500432 -1.152288 Vib (Bot) 32 0.310180D+00 -0.508386 -1.170602 Vib (Bot) 33 0.308988D+00 -0.510058 -1.174453 Vib (Bot) 34 0.294654D+00 -0.530688 -1.221953 Vib (Bot) 35 0.290091D+00 -0.537465 -1.237559 Vib (Bot) 36 0.268102D+00 -0.571700 -1.316387 Vib (Bot) 37 0.267173D+00 -0.573207 -1.319858 Vib (Bot) 38 0.259569D+00 -0.585747 -1.348731 Vib (Bot) 39 0.249123D+00 -0.603587 -1.389810 Vib (Bot) 40 0.245554D+00 -0.609852 -1.404236 Vib (V=0) 0.206930D+11 10.315824 23.753061 Vib (V=0) 1 0.110993D+02 1.045296 2.406883 Vib (V=0) 2 0.912746D+01 0.960350 2.211287 Vib (V=0) 3 0.817397D+01 0.912433 2.100955 Vib (V=0) 4 0.643381D+01 0.808469 1.861568 Vib (V=0) 5 0.609694D+01 0.785112 1.807787 Vib (V=0) 6 0.403399D+01 0.605735 1.394756 Vib (V=0) 7 0.396294D+01 0.598018 1.376987 Vib (V=0) 8 0.249913D+01 0.397790 0.915945 Vib (V=0) 9 0.207094D+01 0.316167 0.728001 Vib (V=0) 10 0.198774D+01 0.298360 0.687000 Vib (V=0) 11 0.195471D+01 0.291081 0.670240 Vib (V=0) 12 0.191683D+01 0.282583 0.650671 Vib (V=0) 13 0.188463D+01 0.275227 0.633734 Vib (V=0) 14 0.174151D+01 0.240925 0.554751 Vib (V=0) 15 0.167011D+01 0.222746 0.512891 Vib (V=0) 16 0.165583D+01 0.219017 0.504304 Vib (V=0) 17 0.154559D+01 0.189095 0.435407 Vib (V=0) 18 0.149898D+01 0.175795 0.404783 Vib (V=0) 19 0.149605D+01 0.174947 0.402830 Vib (V=0) 20 0.143643D+01 0.157285 0.362162 Vib (V=0) 21 0.136046D+01 0.133687 0.307825 Vib (V=0) 22 0.135616D+01 0.132311 0.304658 Vib (V=0) 23 0.130346D+01 0.115097 0.265021 Vib (V=0) 24 0.127337D+01 0.104956 0.241670 Vib (V=0) 25 0.126533D+01 0.102204 0.235334 Vib (V=0) 26 0.118278D+01 0.072904 0.167868 Vib (V=0) 27 0.116872D+01 0.067712 0.155912 Vib (V=0) 28 0.114402D+01 0.058434 0.134550 Vib (V=0) 29 0.114298D+01 0.058040 0.133643 Vib (V=0) 30 0.109336D+01 0.038761 0.089251 Vib (V=0) 31 0.109144D+01 0.038000 0.087498 Vib (V=0) 32 0.108840D+01 0.036788 0.084707 Vib (V=0) 33 0.108777D+01 0.036537 0.084130 Vib (V=0) 34 0.108036D+01 0.033570 0.077297 Vib (V=0) 35 0.107806D+01 0.032643 0.075163 Vib (V=0) 36 0.106734D+01 0.028304 0.065173 Vib (V=0) 37 0.106691D+01 0.028126 0.064762 Vib (V=0) 38 0.106336D+01 0.026681 0.061435 Vib (V=0) 39 0.105863D+01 0.024742 0.056971 Vib (V=0) 40 0.105704D+01 0.024093 0.055475 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196319D+09 8.292962 19.095251 Rotational 0.104974D+08 7.021081 16.166636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001683 0.000000016 -0.000004843 2 6 0.000003557 -0.000000109 0.000002506 3 6 -0.000005248 0.000000596 -0.000001020 4 6 -0.000003411 0.000001849 -0.000002590 5 6 0.000003204 0.000000974 0.000001846 6 6 -0.000003055 0.000000255 -0.000006582 7 6 -0.000000601 0.000000429 0.000001626 8 1 -0.000000106 0.000000475 -0.000001465 9 6 -0.000000157 0.000000565 0.000000277 10 1 -0.000000052 0.000002067 -0.000000970 11 1 -0.000001088 0.000001810 -0.000001664 12 1 -0.000000543 0.000001112 -0.000001539 13 1 -0.000000939 0.000001191 -0.000001237 14 6 0.000002651 0.000000187 0.000001112 15 1 -0.000001027 0.000000867 -0.000000648 16 1 -0.000000869 0.000000942 -0.000000582 17 1 -0.000000855 0.000001156 -0.000000917 18 7 0.000004003 0.000001156 -0.000000627 19 6 -0.000000700 0.000000098 0.000000254 20 6 0.000000320 0.000000186 -0.000000357 21 7 0.000000508 -0.000002066 -0.000000755 22 6 -0.000000734 0.000003192 0.000002201 23 6 0.000005630 0.000000299 -0.000001177 24 6 -0.000005145 -0.000005422 0.000003520 25 6 0.000001205 0.000003930 0.000002192 26 6 0.000004190 -0.000003747 -0.000003271 27 6 -0.000004928 0.000000673 0.000002440 28 6 0.000002260 -0.000004307 -0.000000439 29 1 -0.000000614 0.000000734 -0.000000014 30 1 0.000000151 0.000000318 0.000000409 31 1 0.000000156 0.000000743 -0.000000479 32 1 -0.000000098 -0.000000436 0.000001191 33 6 0.000001060 -0.000000121 0.000002054 34 1 0.000000111 -0.000001820 0.000000853 35 1 0.000000559 -0.000001642 0.000000830 36 1 0.000000210 -0.000001739 0.000001435 37 1 0.000001157 -0.000000386 0.000001270 38 6 -0.000002260 -0.000003354 0.000001813 39 1 0.000000238 0.000000008 0.000000836 40 1 0.000000500 -0.000000134 0.000001081 41 1 0.000000258 -0.000000216 0.000001242 42 1 0.000000299 -0.000000181 0.000000339 43 1 -0.000000478 0.000000134 0.000000272 44 1 0.000000945 -0.000000324 -0.000000292 45 1 0.000000574 -0.000000170 -0.000000007 46 1 0.000000846 0.000000211 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006582 RMS 0.000001932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003328 RMS 0.000000851 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 --- 0.00008 0.00010 0.00123 0.00133 0.00160 Eigenvalues --- 0.00160 0.00574 0.00734 0.01051 0.01465 Eigenvalues --- 0.01474 0.01579 0.01582 0.01628 0.01644 Eigenvalues --- 0.01894 0.01897 0.01943 0.01958 0.02131 Eigenvalues --- 0.02133 0.02372 0.02377 0.02444 0.02449 Eigenvalues --- 0.02832 0.02848 0.03651 0.03719 0.04551 Eigenvalues --- 0.05387 0.05677 0.05681 0.05688 0.05691 Eigenvalues --- 0.05753 0.05756 0.05766 0.05772 0.05863 Eigenvalues --- 0.05865 0.05900 0.05904 0.10285 0.11832 Eigenvalues --- 0.11837 0.11966 0.11968 0.12040 0.12052 Eigenvalues --- 0.12182 0.12187 0.12599 0.12602 0.12863 Eigenvalues --- 0.13904 0.13991 0.14318 0.14322 0.14359 Eigenvalues --- 0.14386 0.14518 0.14527 0.14870 0.14875 Eigenvalues --- 0.14969 0.14980 0.17438 0.17454 0.18070 Eigenvalues --- 0.18090 0.18112 0.19106 0.19197 0.19268 Eigenvalues --- 0.19321 0.19718 0.19777 0.20326 0.20342 Eigenvalues --- 0.21700 0.21740 0.22062 0.24370 0.24403 Eigenvalues --- 0.29805 0.30120 0.30361 0.30374 0.31010 Eigenvalues --- 0.31069 0.31472 0.32678 0.32697 0.32783 Eigenvalues --- 0.32794 0.32812 0.32831 0.32872 0.33114 Eigenvalues --- 0.33158 0.33353 0.33383 0.33474 0.33622 Eigenvalues --- 0.33646 0.34215 0.34224 0.34282 0.34285 Eigenvalues --- 0.34368 0.34374 0.35043 0.35064 0.35253 Eigenvalues --- 0.35259 0.35379 0.35423 0.36222 0.36344 Eigenvalues --- 0.42574 0.42595 0.44175 0.44262 0.45883 Eigenvalues --- 0.45915 0.47610 0.47719 0.49877 0.49907 Eigenvalues --- 0.70259 0.70731 Angle between quadratic step and forces= 84.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077816 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84575 0.00000 0.00000 0.00001 0.00001 2.84576 R2 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R3 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R4 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R5 2.66469 0.00000 0.00000 -0.00002 -0.00002 2.66467 R6 2.62540 0.00000 0.00000 0.00000 0.00000 2.62540 R7 2.66155 0.00000 0.00000 -0.00001 -0.00001 2.66154 R8 2.66276 0.00000 0.00000 0.00003 0.00003 2.66278 R9 2.63763 0.00000 0.00000 0.00000 0.00000 2.63763 R10 2.85636 0.00000 0.00000 0.00001 0.00001 2.85637 R11 2.62848 0.00000 0.00000 0.00001 0.00001 2.62848 R12 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R13 2.63616 0.00000 0.00000 0.00000 0.00000 2.63615 R14 2.84913 0.00000 0.00000 0.00000 0.00000 2.84913 R15 2.05156 0.00000 0.00000 0.00000 0.00000 2.05156 R16 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R17 2.06399 0.00000 0.00000 0.00001 0.00001 2.06400 R18 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 R19 2.06599 0.00000 0.00000 0.00000 0.00000 2.06599 R20 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R21 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R22 2.40614 0.00000 0.00000 0.00000 0.00000 2.40614 R23 2.76400 0.00000 0.00000 0.00000 0.00000 2.76400 R24 2.06788 0.00000 0.00000 0.00000 0.00000 2.06789 R25 2.40617 0.00000 0.00000 0.00001 0.00001 2.40618 R26 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 R27 2.66269 0.00000 0.00000 -0.00002 -0.00002 2.66267 R28 2.66593 0.00000 0.00000 0.00001 0.00001 2.66593 R29 2.66044 0.00000 0.00000 0.00002 0.00002 2.66047 R30 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R31 2.84578 0.00000 0.00000 0.00001 0.00001 2.84579 R32 2.63734 0.00000 0.00000 0.00000 0.00000 2.63734 R33 2.05173 0.00000 0.00000 0.00000 0.00000 2.05173 R34 2.62727 0.00000 0.00000 0.00001 0.00001 2.62727 R35 2.84917 0.00000 0.00000 -0.00001 -0.00001 2.84917 R36 2.63879 0.00000 0.00000 -0.00001 -0.00001 2.63879 R37 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R38 2.85638 0.00000 0.00000 -0.00001 -0.00001 2.85637 R39 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R40 2.06167 0.00000 0.00000 0.00000 0.00000 2.06168 R41 2.06603 0.00000 0.00000 0.00001 0.00001 2.06604 R42 2.06507 0.00000 0.00000 -0.00002 -0.00002 2.06505 R43 2.06832 0.00000 0.00000 0.00002 0.00002 2.06834 R44 2.06197 0.00000 0.00000 0.00001 0.00001 2.06197 R45 2.06398 0.00000 0.00000 0.00000 0.00000 2.06397 R46 2.06718 0.00000 0.00000 0.00000 0.00000 2.06718 R47 2.06124 0.00000 0.00000 0.00000 0.00000 2.06124 A1 1.93573 0.00000 0.00000 -0.00001 -0.00001 1.93572 A2 1.94784 0.00000 0.00000 -0.00001 -0.00001 1.94783 A3 1.93300 0.00000 0.00000 0.00000 0.00000 1.93299 A4 1.85995 0.00000 0.00000 0.00000 0.00000 1.85995 A5 1.90136 0.00000 0.00000 0.00001 0.00001 1.90136 A6 1.88348 0.00000 0.00000 0.00001 0.00001 1.88349 A7 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A8 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A10 2.09949 0.00000 0.00000 0.00001 0.00001 2.09950 A11 2.03672 0.00000 0.00000 0.00004 0.00004 2.03676 A12 2.14372 0.00000 0.00000 -0.00005 -0.00005 2.14367 A13 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 A14 2.14371 0.00000 0.00000 -0.00002 -0.00002 2.14369 A15 2.07434 0.00000 0.00000 0.00002 0.00002 2.07436 A16 2.13951 0.00000 0.00000 -0.00001 -0.00001 2.13950 A17 2.06501 0.00000 0.00000 0.00001 0.00001 2.06502 A18 2.07862 0.00000 0.00000 0.00000 0.00000 2.07861 A19 2.05624 0.00000 0.00000 0.00000 0.00000 2.05624 A20 2.11607 0.00000 0.00000 -0.00001 -0.00001 2.11606 A21 2.11087 0.00000 0.00000 0.00001 0.00001 2.11088 A22 2.12930 0.00000 0.00000 0.00000 0.00000 2.12930 A23 2.07086 0.00000 0.00000 -0.00001 -0.00001 2.07086 A24 2.08290 0.00000 0.00000 0.00000 0.00000 2.08291 A25 1.94468 0.00000 0.00000 -0.00002 -0.00002 1.94466 A26 1.94441 0.00000 0.00000 0.00001 0.00001 1.94442 A27 1.93884 0.00000 0.00000 0.00001 0.00001 1.93885 A28 1.88603 0.00000 0.00000 -0.00001 -0.00001 1.88603 A29 1.87510 0.00000 0.00000 0.00002 0.00002 1.87512 A30 1.87149 0.00000 0.00000 -0.00001 -0.00001 1.87148 A31 1.96109 0.00000 0.00000 0.00000 0.00000 1.96109 A32 1.95331 0.00000 0.00000 -0.00002 -0.00002 1.95329 A33 1.91987 0.00000 0.00000 0.00000 0.00000 1.91987 A34 1.87091 0.00000 0.00000 0.00001 0.00001 1.87092 A35 1.87023 0.00000 0.00000 0.00001 0.00001 1.87024 A36 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A37 2.11695 0.00000 0.00000 -0.00004 -0.00004 2.11692 A38 2.09413 0.00000 0.00000 0.00001 0.00001 2.09414 A39 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 A40 2.02587 0.00000 0.00000 0.00000 0.00000 2.02588 A41 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A42 2.02579 0.00000 0.00000 0.00000 0.00000 2.02578 A43 2.16293 0.00000 0.00000 0.00001 0.00001 2.16294 A44 2.11687 0.00000 0.00000 0.00003 0.00003 2.11690 A45 2.03637 0.00000 0.00000 -0.00003 -0.00003 2.03634 A46 2.14417 0.00000 0.00000 0.00005 0.00005 2.14422 A47 2.09948 0.00000 0.00000 -0.00001 -0.00001 2.09946 A48 2.07673 0.00000 0.00000 0.00001 0.00001 2.07674 A49 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A50 2.10719 0.00000 0.00000 -0.00001 -0.00001 2.10718 A51 2.12918 0.00000 0.00000 -0.00001 -0.00001 2.12918 A52 2.07080 0.00000 0.00000 0.00002 0.00002 2.07082 A53 2.08309 0.00000 0.00000 -0.00001 -0.00001 2.08308 A54 2.05626 0.00000 0.00000 0.00000 0.00000 2.05626 A55 2.10911 0.00000 0.00000 0.00004 0.00004 2.10915 A56 2.11781 0.00000 0.00000 -0.00004 -0.00004 2.11777 A57 2.13967 0.00000 0.00000 0.00001 0.00001 2.13968 A58 2.07844 0.00000 0.00000 0.00001 0.00001 2.07845 A59 2.06503 0.00000 0.00000 -0.00001 -0.00001 2.06501 A60 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 A61 2.14443 0.00000 0.00000 0.00003 0.00003 2.14446 A62 2.07377 0.00000 0.00000 -0.00003 -0.00003 2.07373 A63 1.95344 0.00000 0.00000 0.00003 0.00003 1.95347 A64 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A65 1.96105 0.00000 0.00000 -0.00001 -0.00001 1.96104 A66 1.88465 0.00000 0.00000 0.00000 0.00000 1.88464 A67 1.87099 0.00000 0.00000 -0.00001 -0.00001 1.87099 A68 1.87019 0.00000 0.00000 -0.00001 -0.00001 1.87017 A69 1.94441 0.00000 0.00000 0.00002 0.00002 1.94443 A70 1.93987 0.00000 0.00000 -0.00003 -0.00003 1.93984 A71 1.94387 0.00000 0.00000 0.00001 0.00001 1.94388 A72 1.87027 0.00000 0.00000 0.00001 0.00001 1.87029 A73 1.88463 0.00000 0.00000 0.00004 0.00004 1.88467 A74 1.87751 0.00000 0.00000 -0.00005 -0.00005 1.87746 A75 1.93575 0.00000 0.00000 0.00000 0.00000 1.93575 A76 1.94781 0.00000 0.00000 -0.00001 -0.00001 1.94780 A77 1.93296 0.00000 0.00000 -0.00001 -0.00001 1.93296 A78 1.85991 0.00000 0.00000 0.00000 0.00000 1.85991 A79 1.90132 0.00000 0.00000 0.00001 0.00001 1.90133 A80 1.88360 0.00000 0.00000 0.00001 0.00001 1.88361 D1 -0.86503 0.00000 0.00000 0.00011 0.00011 -0.86491 D2 2.29465 0.00000 0.00000 0.00011 0.00011 2.29476 D3 1.20595 0.00000 0.00000 0.00011 0.00011 1.20606 D4 -1.91756 0.00000 0.00000 0.00011 0.00011 -1.91745 D5 -2.97838 0.00000 0.00000 0.00011 0.00011 -2.97827 D6 0.18130 0.00000 0.00000 0.00011 0.00011 0.18141 D7 3.10630 0.00000 0.00000 0.00002 0.00002 3.10632 D8 0.04888 0.00000 0.00000 0.00002 0.00002 0.04890 D9 -0.05306 0.00000 0.00000 0.00002 0.00002 -0.05305 D10 -3.11048 0.00000 0.00000 0.00002 0.00002 -3.11047 D11 -3.12544 0.00000 0.00000 -0.00001 -0.00001 -3.12545 D12 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D13 0.03400 0.00000 0.00000 -0.00001 -0.00001 0.03399 D14 -3.12454 0.00000 0.00000 0.00000 0.00000 -3.12455 D15 0.03016 0.00000 0.00000 -0.00001 -0.00001 0.03015 D16 -3.05847 0.00000 0.00000 -0.00003 -0.00003 -3.05849 D17 3.08225 0.00000 0.00000 0.00000 0.00000 3.08225 D18 -0.00638 0.00000 0.00000 -0.00002 -0.00002 -0.00640 D19 -2.24627 0.00000 0.00000 0.00031 0.00031 -2.24596 D20 0.98183 0.00000 0.00000 0.00031 0.00031 0.98213 D21 0.01304 0.00000 0.00000 -0.00001 -0.00001 0.01303 D22 -3.11826 0.00000 0.00000 -0.00001 -0.00001 -3.11827 D23 3.10382 0.00000 0.00000 0.00001 0.00001 3.10383 D24 -0.02748 0.00000 0.00000 0.00001 0.00001 -0.02747 D25 -1.49274 0.00000 0.00000 0.00022 0.00022 -1.49252 D26 0.61335 0.00000 0.00000 0.00022 0.00022 0.61356 D27 2.70850 0.00000 0.00000 0.00021 0.00021 2.70871 D28 1.70212 0.00000 0.00000 0.00020 0.00020 1.70232 D29 -2.47498 0.00000 0.00000 0.00019 0.00019 -2.47478 D30 -0.37982 0.00000 0.00000 0.00019 0.00019 -0.37963 D31 -0.03192 0.00000 0.00000 0.00002 0.00002 -0.03190 D32 3.10705 0.00000 0.00000 0.00004 0.00004 3.10709 D33 3.09930 0.00000 0.00000 0.00002 0.00002 3.09932 D34 -0.04492 0.00000 0.00000 0.00004 0.00004 -0.04488 D35 0.00775 0.00000 0.00000 -0.00001 -0.00001 0.00774 D36 -3.11678 0.00000 0.00000 -0.00001 -0.00001 -3.11679 D37 -3.13123 0.00000 0.00000 -0.00003 -0.00003 -3.13126 D38 0.02743 0.00000 0.00000 -0.00004 -0.00004 0.02740 D39 0.38936 0.00000 0.00000 -0.00082 -0.00082 0.38854 D40 2.49712 0.00000 0.00000 -0.00083 -0.00083 2.49629 D41 -1.70072 0.00000 0.00000 -0.00083 -0.00083 -1.70155 D42 -2.75494 0.00000 0.00000 -0.00079 -0.00079 -2.75573 D43 -0.64718 0.00000 0.00000 -0.00081 -0.00081 -0.64798 D44 1.43816 0.00000 0.00000 -0.00081 -0.00081 1.43736 D45 -3.11658 0.00000 0.00000 0.00002 0.00002 -3.11656 D46 0.04668 0.00000 0.00000 -0.00001 -0.00001 0.04667 D47 3.13226 0.00000 0.00000 -0.00004 -0.00004 3.13222 D48 -0.02937 0.00000 0.00000 -0.00003 -0.00003 -0.02940 D49 -0.02935 0.00000 0.00000 -0.00001 -0.00001 -0.02936 D50 3.09220 0.00000 0.00000 0.00000 0.00000 3.09220 D51 -3.11620 0.00000 0.00000 0.00003 0.00003 -3.11616 D52 0.04709 0.00000 0.00000 0.00003 0.00003 0.04712 D53 -2.24799 0.00000 0.00000 -0.00045 -0.00045 -2.24843 D54 0.97894 0.00000 0.00000 -0.00042 -0.00042 0.97852 D55 -3.11074 0.00000 0.00000 -0.00001 -0.00001 -3.11076 D56 0.04949 0.00000 0.00000 -0.00003 -0.00003 0.04946 D57 -0.05216 0.00000 0.00000 -0.00004 -0.00004 -0.05220 D58 3.10807 0.00000 0.00000 -0.00005 -0.00005 3.10801 D59 3.08285 0.00000 0.00000 0.00000 0.00000 3.08285 D60 -0.00659 0.00000 0.00000 0.00004 0.00004 -0.00656 D61 0.02957 0.00000 0.00000 0.00003 0.00003 0.02960 D62 -3.05987 0.00000 0.00000 0.00007 0.00007 -3.05981 D63 0.03410 0.00000 0.00000 0.00000 0.00000 0.03410 D64 -3.12373 0.00000 0.00000 -0.00003 -0.00003 -3.12376 D65 -3.12622 0.00000 0.00000 0.00002 0.00002 -3.12621 D66 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D67 -0.86805 0.00000 0.00000 -0.00004 -0.00004 -0.86809 D68 1.20287 0.00000 0.00000 -0.00005 -0.00005 1.20283 D69 -2.98134 0.00000 0.00000 -0.00005 -0.00005 -2.98139 D70 2.29251 0.00000 0.00000 -0.00006 -0.00006 2.29245 D71 -1.91975 0.00000 0.00000 -0.00006 -0.00006 -1.91981 D72 0.17922 0.00000 0.00000 -0.00006 -0.00006 0.17915 D73 0.00637 0.00000 0.00000 0.00005 0.00005 0.00642 D74 -3.13841 0.00000 0.00000 0.00020 0.00020 -3.13821 D75 -3.11887 0.00000 0.00000 0.00007 0.00007 -3.11880 D76 0.01953 0.00000 0.00000 0.00022 0.00022 0.01975 D77 -0.03021 0.00000 0.00000 -0.00006 -0.00006 -0.03026 D78 3.10153 0.00000 0.00000 -0.00008 -0.00008 3.10145 D79 3.11459 0.00000 0.00000 -0.00021 -0.00021 3.11439 D80 -0.03685 0.00000 0.00000 -0.00023 -0.00023 -0.03708 D81 -0.80454 0.00000 0.00000 0.00331 0.00331 -0.80123 D82 1.27995 0.00000 0.00000 0.00332 0.00332 1.28327 D83 -2.90996 0.00000 0.00000 0.00324 0.00324 -2.90671 D84 2.33375 0.00000 0.00000 0.00347 0.00347 2.33722 D85 -1.86495 0.00000 0.00000 0.00347 0.00347 -1.86147 D86 0.22833 0.00000 0.00000 0.00340 0.00340 0.23173 D87 0.01228 0.00000 0.00000 0.00002 0.00002 0.01230 D88 3.10389 0.00000 0.00000 -0.00002 -0.00002 3.10387 D89 -3.11953 0.00000 0.00000 0.00004 0.00004 -3.11948 D90 -0.02792 0.00000 0.00000 0.00001 0.00001 -0.02791 D91 0.60917 0.00000 0.00000 -0.00037 -0.00037 0.60879 D92 2.70427 0.00000 0.00000 -0.00036 -0.00036 2.70391 D93 -1.49709 0.00000 0.00000 -0.00038 -0.00038 -1.49747 D94 -2.48000 0.00000 0.00000 -0.00033 -0.00033 -2.48033 D95 -0.38489 0.00000 0.00000 -0.00032 -0.00032 -0.38521 D96 1.69693 0.00000 0.00000 -0.00034 -0.00034 1.69659 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006316 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-5.584040D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5059 -DE/DX = 0.0 ! ! R2 R(1,44) 1.0922 -DE/DX = 0.0 ! ! R3 R(1,45) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,46) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3893 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4084 -DE/DX = 0.0 ! ! R8 R(3,18) 1.4091 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R10 R(4,14) 1.5115 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(6,7) 1.395 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5077 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0948 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0913 -DE/DX = 0.0 ! ! R21 R(14,17) 1.091 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2733 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4626 -DE/DX = 0.0 ! ! R24 R(19,43) 1.0943 -DE/DX = 0.0 ! ! R25 R(20,21) 1.2733 -DE/DX = 0.0 ! ! R26 R(20,42) 1.0943 -DE/DX = 0.0 ! ! R27 R(21,22) 1.409 -DE/DX = 0.0 ! ! R28 R(22,23) 1.4107 -DE/DX = 0.0 ! ! R29 R(22,27) 1.4078 -DE/DX = 0.0 ! ! R30 R(23,24) 1.3887 -DE/DX = 0.0 ! ! R31 R(23,38) 1.5059 -DE/DX = 0.0 ! ! R32 R(24,25) 1.3956 -DE/DX = 0.0 ! ! R33 R(24,37) 1.0857 -DE/DX = 0.0 ! ! R34 R(25,26) 1.3903 -DE/DX = 0.0 ! ! R35 R(25,33) 1.5077 -DE/DX = 0.0 ! ! R36 R(26,27) 1.3964 -DE/DX = 0.0 ! ! R37 R(26,32) 1.0855 -DE/DX = 0.0 ! ! R38 R(27,28) 1.5115 -DE/DX = 0.0 ! ! R39 R(28,29) 1.0913 -DE/DX = 0.0 ! ! R40 R(28,30) 1.091 -DE/DX = 0.0 ! ! R41 R(28,31) 1.0933 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0928 -DE/DX = 0.0 ! ! R43 R(33,35) 1.0945 -DE/DX = 0.0 ! ! R44 R(33,36) 1.0911 -DE/DX = 0.0 ! ! R45 R(38,39) 1.0922 -DE/DX = 0.0 ! ! R46 R(38,40) 1.0939 -DE/DX = 0.0 ! ! R47 R(38,41) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,44) 110.909 -DE/DX = 0.0 ! ! A2 A(2,1,45) 111.6031 -DE/DX = 0.0 ! ! A3 A(2,1,46) 110.7525 -DE/DX = 0.0 ! ! A4 A(44,1,45) 106.5673 -DE/DX = 0.0 ! ! A5 A(44,1,46) 108.9397 -DE/DX = 0.0 ! ! A6 A(45,1,46) 107.9155 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2909 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7206 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.9806 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2918 -DE/DX = 0.0 ! ! A11 A(2,3,18) 116.6957 -DE/DX = 0.0 ! ! A12 A(4,3,18) 122.8261 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.2555 -DE/DX = 0.0 ! ! A14 A(3,4,14) 122.8257 -DE/DX = 0.0 ! ! A15 A(5,4,14) 118.8509 -DE/DX = 0.0 ! ! A16 A(4,5,6) 122.5849 -DE/DX = 0.0 ! ! A17 A(4,5,13) 118.3165 -DE/DX = 0.0 ! ! A18 A(6,5,13) 119.0959 -DE/DX = 0.0 ! ! A19 A(5,6,7) 117.814 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.2417 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.9442 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.9999 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.6516 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.3416 -DE/DX = 0.0 ! ! A25 A(6,9,10) 111.4218 -DE/DX = 0.0 ! ! A26 A(6,9,11) 111.4066 -DE/DX = 0.0 ! ! A27 A(6,9,12) 111.0874 -DE/DX = 0.0 ! ! A28 A(10,9,11) 108.0617 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.4355 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.2285 -DE/DX = 0.0 ! ! A31 A(4,14,15) 112.3622 -DE/DX = 0.0 ! ! A32 A(4,14,16) 111.9164 -DE/DX = 0.0 ! ! A33 A(4,14,17) 110.0005 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.1952 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.1563 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.987 -DE/DX = 0.0 ! ! A37 A(3,18,19) 121.2925 -DE/DX = 0.0 ! ! A38 A(18,19,20) 119.9849 -DE/DX = 0.0 ! ! A39 A(18,19,43) 123.9303 -DE/DX = 0.0 ! ! A40 A(20,19,43) 116.074 -DE/DX = 0.0 ! ! A41 A(19,20,21) 119.9937 -DE/DX = 0.0 ! ! A42 A(19,20,42) 116.0689 -DE/DX = 0.0 ! ! A43 A(21,20,42) 123.9265 -DE/DX = 0.0 ! ! A44 A(20,21,22) 121.288 -DE/DX = 0.0 ! ! A45 A(21,22,23) 116.6754 -DE/DX = 0.0 ! ! A46 A(21,22,27) 122.8521 -DE/DX = 0.0 ! ! A47 A(23,22,27) 120.2912 -DE/DX = 0.0 ! ! A48 A(22,23,24) 118.9877 -DE/DX = 0.0 ! ! A49 A(22,23,38) 120.2704 -DE/DX = 0.0 ! ! A50 A(24,23,38) 120.7332 -DE/DX = 0.0 ! ! A51 A(23,24,25) 121.993 -DE/DX = 0.0 ! ! A52 A(23,24,37) 118.648 -DE/DX = 0.0 ! ! A53 A(25,24,37) 119.3525 -DE/DX = 0.0 ! ! A54 A(24,25,26) 117.8149 -DE/DX = 0.0 ! ! A55 A(24,25,33) 120.8432 -DE/DX = 0.0 ! ! A56 A(26,25,33) 121.3416 -DE/DX = 0.0 ! ! A57 A(25,26,27) 122.5942 -DE/DX = 0.0 ! ! A58 A(25,26,32) 119.0861 -DE/DX = 0.0 ! ! A59 A(27,26,32) 118.3174 -DE/DX = 0.0 ! ! A60 A(22,27,26) 118.2492 -DE/DX = 0.0 ! ! A61 A(22,27,28) 122.8668 -DE/DX = 0.0 ! ! A62 A(26,27,28) 118.8182 -DE/DX = 0.0 ! ! A63 A(27,28,29) 111.9238 -DE/DX = 0.0 ! ! A64 A(27,28,30) 109.9974 -DE/DX = 0.0 ! ! A65 A(27,28,31) 112.3599 -DE/DX = 0.0 ! ! A66 A(29,28,30) 107.9823 -DE/DX = 0.0 ! ! A67 A(29,28,31) 107.2001 -DE/DX = 0.0 ! ! A68 A(30,28,31) 107.1537 -DE/DX = 0.0 ! ! A69 A(25,33,34) 111.4063 -DE/DX = 0.0 ! ! A70 A(25,33,35) 111.1463 -DE/DX = 0.0 ! ! A71 A(25,33,36) 111.3757 -DE/DX = 0.0 ! ! A72 A(34,33,35) 107.1588 -DE/DX = 0.0 ! ! A73 A(34,33,36) 107.9814 -DE/DX = 0.0 ! ! A74 A(35,33,36) 107.5733 -DE/DX = 0.0 ! ! A75 A(23,38,39) 110.9103 -DE/DX = 0.0 ! ! A76 A(23,38,40) 111.6014 -DE/DX = 0.0 ! ! A77 A(23,38,41) 110.7507 -DE/DX = 0.0 ! ! A78 A(39,38,40) 106.5648 -DE/DX = 0.0 ! ! A79 A(39,38,41) 108.9378 -DE/DX = 0.0 ! ! A80 A(40,38,41) 107.9224 -DE/DX = 0.0 ! ! D1 D(44,1,2,3) -49.5624 -DE/DX = 0.0 ! ! D2 D(44,1,2,7) 131.4737 -DE/DX = 0.0 ! ! D3 D(45,1,2,3) 69.0961 -DE/DX = 0.0 ! ! D4 D(45,1,2,7) -109.8679 -DE/DX = 0.0 ! ! D5 D(46,1,2,3) -170.6483 -DE/DX = 0.0 ! ! D6 D(46,1,2,7) 10.3877 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.9778 -DE/DX = 0.0 ! ! D8 D(1,2,3,18) 2.8007 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -3.0403 -DE/DX = 0.0 ! ! D10 D(7,2,3,18) -178.2175 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -179.0744 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.0459 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 1.9482 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.0232 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 1.728 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -175.2372 -DE/DX = 0.0 ! ! D17 D(18,3,4,5) 176.5997 -DE/DX = 0.0 ! ! D18 D(18,3,4,14) -0.3655 -DE/DX = 0.0 ! ! D19 D(2,3,18,19) -128.7016 -DE/DX = 0.0 ! ! D20 D(4,3,18,19) 56.2544 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.7473 -DE/DX = 0.0 ! ! D22 D(3,4,5,13) -178.6629 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 177.8358 -DE/DX = 0.0 ! ! D24 D(14,4,5,13) -1.5744 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) -85.5275 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) 35.1422 -DE/DX = 0.0 ! ! D27 D(3,4,14,17) 155.1859 -DE/DX = 0.0 ! ! D28 D(5,4,14,15) 97.5245 -DE/DX = 0.0 ! ! D29 D(5,4,14,16) -141.8058 -DE/DX = 0.0 ! ! D30 D(5,4,14,17) -21.7621 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) -1.8289 -DE/DX = 0.0 ! ! D32 D(4,5,6,9) 178.0206 -DE/DX = 0.0 ! ! D33 D(13,5,6,7) 177.5769 -DE/DX = 0.0 ! ! D34 D(13,5,6,9) -2.5736 -DE/DX = 0.0 ! ! D35 D(5,6,7,2) 0.4439 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -178.5782 -DE/DX = 0.0 ! ! D37 D(9,6,7,2) -179.4061 -DE/DX = 0.0 ! ! D38 D(9,6,7,8) 1.5719 -DE/DX = 0.0 ! ! D39 D(5,6,9,10) 22.3086 -DE/DX = 0.0 ! ! D40 D(5,6,9,11) 143.0747 -DE/DX = 0.0 ! ! D41 D(5,6,9,12) -97.4442 -DE/DX = 0.0 ! ! D42 D(7,6,9,10) -157.8466 -DE/DX = 0.0 ! ! D43 D(7,6,9,11) -37.0805 -DE/DX = 0.0 ! ! D44 D(7,6,9,12) 82.4006 -DE/DX = 0.0 ! ! D45 D(3,18,19,20) -178.567 -DE/DX = 0.0 ! ! D46 D(3,18,19,43) 2.6746 -DE/DX = 0.0 ! ! D47 D(18,19,20,21) 179.4652 -DE/DX = 0.0 ! ! D48 D(18,19,20,42) -1.683 -DE/DX = 0.0 ! ! D49 D(43,19,20,21) -1.6817 -DE/DX = 0.0 ! ! D50 D(43,19,20,42) 177.1702 -DE/DX = 0.0 ! ! D51 D(19,20,21,22) -178.5448 -DE/DX = 0.0 ! ! D52 D(42,20,21,22) 2.6982 -DE/DX = 0.0 ! ! D53 D(20,21,22,23) -128.8001 -DE/DX = 0.0 ! ! D54 D(20,21,22,27) 56.0889 -DE/DX = 0.0 ! ! D55 D(21,22,23,24) -178.2325 -DE/DX = 0.0 ! ! D56 D(21,22,23,38) 2.8354 -DE/DX = 0.0 ! ! D57 D(27,22,23,24) -2.9887 -DE/DX = 0.0 ! ! D58 D(27,22,23,38) 178.0792 -DE/DX = 0.0 ! ! D59 D(21,22,27,26) 176.6346 -DE/DX = 0.0 ! ! D60 D(21,22,27,28) -0.3777 -DE/DX = 0.0 ! ! D61 D(23,22,27,26) 1.6943 -DE/DX = 0.0 ! ! D62 D(23,22,27,28) -175.3179 -DE/DX = 0.0 ! ! D63 D(22,23,24,25) 1.9537 -DE/DX = 0.0 ! ! D64 D(22,23,24,37) -178.9768 -DE/DX = 0.0 ! ! D65 D(38,23,24,25) -179.1193 -DE/DX = 0.0 ! ! D66 D(38,23,24,37) -0.0498 -DE/DX = 0.0 ! ! D67 D(22,23,38,39) -49.7354 -DE/DX = 0.0 ! ! D68 D(22,23,38,40) 68.9196 -DE/DX = 0.0 ! ! D69 D(22,23,38,41) -170.8185 -DE/DX = 0.0 ! ! D70 D(24,23,38,39) 131.3513 -DE/DX = 0.0 ! ! D71 D(24,23,38,40) -109.9936 -DE/DX = 0.0 ! ! D72 D(24,23,38,41) 10.2683 -DE/DX = 0.0 ! ! D73 D(23,24,25,26) 0.3651 -DE/DX = 0.0 ! ! D74 D(23,24,25,33) -179.8176 -DE/DX = 0.0 ! ! D75 D(37,24,25,26) -178.6981 -DE/DX = 0.0 ! ! D76 D(37,24,25,33) 1.1192 -DE/DX = 0.0 ! ! D77 D(24,25,26,27) -1.7306 -DE/DX = 0.0 ! ! D78 D(24,25,26,32) 177.7047 -DE/DX = 0.0 ! ! D79 D(33,25,26,27) 178.4531 -DE/DX = 0.0 ! ! D80 D(33,25,26,32) -2.1116 -DE/DX = 0.0 ! ! D81 D(24,25,33,34) -46.0966 -DE/DX = 0.0 ! ! D82 D(24,25,33,35) 73.3356 -DE/DX = 0.0 ! ! D83 D(24,25,33,36) -166.7283 -DE/DX = 0.0 ! ! D84 D(26,25,33,34) 133.7141 -DE/DX = 0.0 ! ! D85 D(26,25,33,35) -106.8536 -DE/DX = 0.0 ! ! D86 D(26,25,33,36) 13.0824 -DE/DX = 0.0 ! ! D87 D(25,26,27,22) 0.7038 -DE/DX = 0.0 ! ! D88 D(25,26,27,28) 177.8397 -DE/DX = 0.0 ! ! D89 D(32,26,27,22) -178.7357 -DE/DX = 0.0 ! ! D90 D(32,26,27,28) -1.5998 -DE/DX = 0.0 ! ! D91 D(22,27,28,29) 34.9027 -DE/DX = 0.0 ! ! D92 D(22,27,28,30) 154.9432 -DE/DX = 0.0 ! ! D93 D(22,27,28,31) -85.7769 -DE/DX = 0.0 ! ! D94 D(26,27,28,29) -142.0933 -DE/DX = 0.0 ! ! D95 D(26,27,28,30) -22.0528 -DE/DX = 0.0 ! ! 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