Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124475/Gau-29681.inp" -scrdir="/scratch/webmo-13362/124475/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29682. 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 19-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; ------------------- 1. Triphenylmethane ------------------- 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 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 1 A16 2 D15 0 H 18 B18 13 A17 1 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 17 A19 18 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 13 A21 1 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 1 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.51652 B2 1.40057 B3 1.39398 B4 1.39736 B5 1.39529 B6 1.39728 B7 1.08665 B8 1.08598 B9 1.08558 B10 1.08591 B11 1.08808 B12 1.51652 B13 1.39854 B14 1.39728 B15 1.39529 B16 1.39736 B17 1.40057 B18 1.08808 B19 1.08591 B20 1.08558 B21 1.08598 B22 1.08665 B23 1.51652 B24 1.40057 B25 1.39398 B26 1.39736 B27 1.39529 B28 1.39728 B29 1.08665 B30 1.08598 B31 1.08558 B32 1.08591 B33 1.08808 B34 1.09853 A1 119.00325 A2 120.8536 A3 119.96957 A4 119.58899 A5 120.28054 A6 119.89489 A7 120.05263 A8 120.18896 A9 119.89083 A10 119.17796 A11 111.77821 A12 122.12387 A13 120.4834 A14 120.28054 A15 119.58899 A16 119.00325 A17 119.17796 A18 119.89083 A19 120.18896 A20 120.05263 A21 119.62132 A22 111.77821 A23 119.00325 A24 120.8536 A25 119.96957 A26 119.58899 A27 120.28054 A28 119.89489 A29 120.05263 A30 120.18896 A31 119.89083 A32 119.17796 A33 107.05208 D1 177.29333 D2 -0.20764 D3 0.2948 D4 -0.00565 D5 179.39611 D6 179.66011 D7 179.97342 D8 179.73004 D9 -2.23857 D10 157.15221 D11 100.67396 D12 -176.91978 D13 -0.37597 D14 -0.00565 D15 -76.70054 D16 -2.23857 D17 179.73004 D18 179.97342 D19 179.66011 D20 3.30752 D21 -76.70054 D22 157.15221 D23 177.29333 D24 -0.20764 D25 0.2948 D26 -0.00565 D27 179.39611 D28 179.66011 D29 179.97342 D30 179.73004 D31 -2.23857 D32 40.22584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5165 estimate D2E/DX2 ! ! R2 R(1,13) 1.5165 estimate D2E/DX2 ! ! R3 R(1,24) 1.5165 estimate D2E/DX2 ! ! R4 R(1,35) 1.0985 estimate D2E/DX2 ! ! R5 R(2,3) 1.4006 estimate D2E/DX2 ! ! R6 R(2,7) 1.3985 estimate D2E/DX2 ! ! R7 R(3,4) 1.394 estimate D2E/DX2 ! ! R8 R(3,12) 1.0881 estimate D2E/DX2 ! ! R9 R(4,5) 1.3974 estimate D2E/DX2 ! ! R10 R(4,11) 1.0859 estimate D2E/DX2 ! ! R11 R(5,6) 1.3953 estimate D2E/DX2 ! ! R12 R(5,10) 1.0856 estimate D2E/DX2 ! ! R13 R(6,7) 1.3973 estimate D2E/DX2 ! ! R14 R(6,9) 1.086 estimate D2E/DX2 ! ! R15 R(7,8) 1.0866 estimate D2E/DX2 ! ! R16 R(13,14) 1.3985 estimate D2E/DX2 ! ! R17 R(13,18) 1.4006 estimate D2E/DX2 ! ! R18 R(14,15) 1.3973 estimate D2E/DX2 ! ! R19 R(14,23) 1.0866 estimate D2E/DX2 ! ! R20 R(15,16) 1.3953 estimate D2E/DX2 ! ! R21 R(15,22) 1.086 estimate D2E/DX2 ! ! R22 R(16,17) 1.3974 estimate D2E/DX2 ! ! R23 R(16,21) 1.0856 estimate D2E/DX2 ! ! R24 R(17,18) 1.394 estimate D2E/DX2 ! ! R25 R(17,20) 1.0859 estimate D2E/DX2 ! ! R26 R(18,19) 1.0881 estimate D2E/DX2 ! ! R27 R(24,25) 1.4006 estimate D2E/DX2 ! ! R28 R(24,29) 1.3985 estimate D2E/DX2 ! ! R29 R(25,26) 1.394 estimate D2E/DX2 ! ! R30 R(25,34) 1.0881 estimate D2E/DX2 ! ! R31 R(26,27) 1.3974 estimate D2E/DX2 ! ! R32 R(26,33) 1.0859 estimate D2E/DX2 ! ! R33 R(27,28) 1.3953 estimate D2E/DX2 ! ! R34 R(27,32) 1.0856 estimate D2E/DX2 ! ! R35 R(28,29) 1.3973 estimate D2E/DX2 ! ! R36 R(28,31) 1.086 estimate D2E/DX2 ! ! R37 R(29,30) 1.0866 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.7782 estimate D2E/DX2 ! ! A2 A(2,1,24) 111.7782 estimate D2E/DX2 ! ! A3 A(2,1,35) 107.0521 estimate D2E/DX2 ! ! A4 A(13,1,24) 111.7782 estimate D2E/DX2 ! ! A5 A(13,1,35) 107.0521 estimate D2E/DX2 ! ! A6 A(24,1,35) 107.0521 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0033 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.1239 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.822 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.8536 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.178 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.9668 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.9696 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.8908 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.1396 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.589 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.189 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2213 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.2805 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.0526 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.666 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.4834 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.6213 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.8949 estimate D2E/DX2 ! ! A25 A(1,13,14) 122.1239 estimate D2E/DX2 ! ! A26 A(1,13,18) 119.0033 estimate D2E/DX2 ! ! A27 A(14,13,18) 118.822 estimate D2E/DX2 ! ! A28 A(13,14,15) 120.4834 estimate D2E/DX2 ! ! A29 A(13,14,23) 119.6213 estimate D2E/DX2 ! ! A30 A(15,14,23) 119.8949 estimate D2E/DX2 ! ! A31 A(14,15,16) 120.2805 estimate D2E/DX2 ! ! A32 A(14,15,22) 119.666 estimate D2E/DX2 ! ! A33 A(16,15,22) 120.0526 estimate D2E/DX2 ! ! A34 A(15,16,17) 119.589 estimate D2E/DX2 ! ! A35 A(15,16,21) 120.2213 estimate D2E/DX2 ! ! A36 A(17,16,21) 120.189 estimate D2E/DX2 ! ! A37 A(16,17,18) 119.9696 estimate D2E/DX2 ! ! A38 A(16,17,20) 120.1396 estimate D2E/DX2 ! ! A39 A(18,17,20) 119.8908 estimate D2E/DX2 ! ! A40 A(13,18,17) 120.8536 estimate D2E/DX2 ! ! A41 A(13,18,19) 119.178 estimate D2E/DX2 ! ! A42 A(17,18,19) 119.9668 estimate D2E/DX2 ! ! A43 A(1,24,25) 119.0033 estimate D2E/DX2 ! ! A44 A(1,24,29) 122.1239 estimate D2E/DX2 ! ! A45 A(25,24,29) 118.822 estimate D2E/DX2 ! ! A46 A(24,25,26) 120.8536 estimate D2E/DX2 ! ! A47 A(24,25,34) 119.178 estimate D2E/DX2 ! ! A48 A(26,25,34) 119.9668 estimate D2E/DX2 ! ! A49 A(25,26,27) 119.9696 estimate D2E/DX2 ! ! A50 A(25,26,33) 119.8908 estimate D2E/DX2 ! ! A51 A(27,26,33) 120.1396 estimate D2E/DX2 ! ! A52 A(26,27,28) 119.589 estimate D2E/DX2 ! ! A53 A(26,27,32) 120.189 estimate D2E/DX2 ! ! A54 A(28,27,32) 120.2213 estimate D2E/DX2 ! ! A55 A(27,28,29) 120.2805 estimate D2E/DX2 ! ! A56 A(27,28,31) 120.0526 estimate D2E/DX2 ! ! A57 A(29,28,31) 119.666 estimate D2E/DX2 ! ! A58 A(24,29,28) 120.4834 estimate D2E/DX2 ! ! A59 A(24,29,30) 119.6213 estimate D2E/DX2 ! ! A60 A(28,29,30) 119.8949 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 157.1522 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -25.4733 estimate D2E/DX2 ! ! D3 D(24,1,2,3) -76.7005 estimate D2E/DX2 ! ! D4 D(24,1,2,7) 100.674 estimate D2E/DX2 ! ! D5 D(35,1,2,3) 40.2258 estimate D2E/DX2 ! ! D6 D(35,1,2,7) -142.3997 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 100.674 estimate D2E/DX2 ! ! D8 D(2,1,13,18) -76.7005 estimate D2E/DX2 ! ! D9 D(24,1,13,14) -25.4733 estimate D2E/DX2 ! ! D10 D(24,1,13,18) 157.1522 estimate D2E/DX2 ! ! D11 D(35,1,13,14) -142.3997 estimate D2E/DX2 ! ! D12 D(35,1,13,18) 40.2258 estimate D2E/DX2 ! ! D13 D(2,1,24,25) 157.1522 estimate D2E/DX2 ! ! D14 D(2,1,24,29) -25.4733 estimate D2E/DX2 ! ! D15 D(13,1,24,25) -76.7005 estimate D2E/DX2 ! ! D16 D(13,1,24,29) 100.674 estimate D2E/DX2 ! ! D17 D(35,1,24,25) 40.2258 estimate D2E/DX2 ! ! D18 D(35,1,24,29) -142.3997 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 177.2933 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -2.2386 estimate D2E/DX2 ! ! D21 D(7,2,3,4) -0.1688 estimate D2E/DX2 ! ! D22 D(7,2,3,12) -179.7007 estimate D2E/DX2 ! ! D23 D(1,2,7,6) -176.9198 estimate D2E/DX2 ! ! D24 D(1,2,7,8) 3.3075 estimate D2E/DX2 ! ! D25 D(3,2,7,6) 0.4593 estimate D2E/DX2 ! ! D26 D(3,2,7,8) -179.3134 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -0.2076 estimate D2E/DX2 ! ! D28 D(2,3,4,11) 179.73 estimate D2E/DX2 ! ! D29 D(12,3,4,5) 179.3206 estimate D2E/DX2 ! ! D30 D(12,3,4,11) -0.7417 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 0.2948 estimate D2E/DX2 ! ! D32 D(3,4,5,10) 179.9734 estimate D2E/DX2 ! ! D33 D(11,4,5,6) -179.6427 estimate D2E/DX2 ! ! D34 D(11,4,5,10) 0.0359 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -0.0056 estimate D2E/DX2 ! ! D36 D(4,5,6,9) 179.6601 estimate D2E/DX2 ! ! D37 D(10,5,6,7) -179.6842 estimate D2E/DX2 ! ! D38 D(10,5,6,9) -0.0184 estimate D2E/DX2 ! ! D39 D(5,6,7,2) -0.376 estimate D2E/DX2 ! ! D40 D(5,6,7,8) 179.3961 estimate D2E/DX2 ! ! D41 D(9,6,7,2) 179.957 estimate D2E/DX2 ! ! D42 D(9,6,7,8) -0.2709 estimate D2E/DX2 ! ! D43 D(1,13,14,15) -176.9198 estimate D2E/DX2 ! ! D44 D(1,13,14,23) 3.3075 estimate D2E/DX2 ! ! D45 D(18,13,14,15) 0.4593 estimate D2E/DX2 ! ! D46 D(18,13,14,23) -179.3134 estimate D2E/DX2 ! ! D47 D(1,13,18,17) 177.2933 estimate D2E/DX2 ! ! D48 D(1,13,18,19) -2.2386 estimate D2E/DX2 ! ! D49 D(14,13,18,17) -0.1688 estimate D2E/DX2 ! ! D50 D(14,13,18,19) -179.7007 estimate D2E/DX2 ! ! D51 D(13,14,15,16) -0.376 estimate D2E/DX2 ! ! D52 D(13,14,15,22) 179.957 estimate D2E/DX2 ! ! D53 D(23,14,15,16) 179.3961 estimate D2E/DX2 ! ! D54 D(23,14,15,22) -0.2709 estimate D2E/DX2 ! ! D55 D(14,15,16,17) -0.0056 estimate D2E/DX2 ! ! D56 D(14,15,16,21) -179.6842 estimate D2E/DX2 ! ! D57 D(22,15,16,17) 179.6601 estimate D2E/DX2 ! ! D58 D(22,15,16,21) -0.0184 estimate D2E/DX2 ! ! D59 D(15,16,17,18) 0.2948 estimate D2E/DX2 ! ! D60 D(15,16,17,20) -179.6427 estimate D2E/DX2 ! ! D61 D(21,16,17,18) 179.9734 estimate D2E/DX2 ! ! D62 D(21,16,17,20) 0.0359 estimate D2E/DX2 ! ! D63 D(16,17,18,13) -0.2076 estimate D2E/DX2 ! ! D64 D(16,17,18,19) 179.3206 estimate D2E/DX2 ! ! D65 D(20,17,18,13) 179.73 estimate D2E/DX2 ! ! D66 D(20,17,18,19) -0.7417 estimate D2E/DX2 ! ! D67 D(1,24,25,26) 177.2933 estimate D2E/DX2 ! ! D68 D(1,24,25,34) -2.2386 estimate D2E/DX2 ! ! D69 D(29,24,25,26) -0.1688 estimate D2E/DX2 ! ! D70 D(29,24,25,34) -179.7007 estimate D2E/DX2 ! ! D71 D(1,24,29,28) -176.9198 estimate D2E/DX2 ! ! D72 D(1,24,29,30) 3.3075 estimate D2E/DX2 ! ! D73 D(25,24,29,28) 0.4593 estimate D2E/DX2 ! ! D74 D(25,24,29,30) -179.3134 estimate D2E/DX2 ! ! D75 D(24,25,26,27) -0.2076 estimate D2E/DX2 ! ! D76 D(24,25,26,33) 179.73 estimate D2E/DX2 ! ! D77 D(34,25,26,27) 179.3206 estimate D2E/DX2 ! ! D78 D(34,25,26,33) -0.7417 estimate D2E/DX2 ! ! D79 D(25,26,27,28) 0.2948 estimate D2E/DX2 ! ! D80 D(25,26,27,32) 179.9734 estimate D2E/DX2 ! ! D81 D(33,26,27,28) -179.6427 estimate D2E/DX2 ! ! D82 D(33,26,27,32) 0.0359 estimate D2E/DX2 ! ! D83 D(26,27,28,29) -0.0056 estimate D2E/DX2 ! ! D84 D(26,27,28,31) 179.6601 estimate D2E/DX2 ! ! D85 D(32,27,28,29) -179.6842 estimate D2E/DX2 ! ! D86 D(32,27,28,31) -0.0184 estimate D2E/DX2 ! ! D87 D(27,28,29,24) -0.376 estimate D2E/DX2 ! ! D88 D(27,28,29,30) 179.3961 estimate D2E/DX2 ! ! D89 D(31,28,29,24) 179.957 estimate D2E/DX2 ! ! D90 D(31,28,29,30) -0.2709 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= 210. 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 1.516523 3 6 0 1.224928 0.000000 2.195603 4 6 0 1.270586 0.056512 3.587690 5 6 0 0.084007 0.118508 4.323077 6 6 0 -1.141182 0.117102 3.655435 7 6 0 -1.183181 0.054256 2.260199 8 1 0 -2.141014 0.043620 1.747118 9 1 0 -2.068085 0.159480 4.219715 10 1 0 0.115398 0.162198 5.407325 11 1 0 2.228906 0.051220 4.098373 12 1 0 2.149143 -0.037108 1.622562 13 6 0 -1.297790 -0.546815 -0.562652 14 6 0 -2.311132 0.289249 -1.042288 15 6 0 -3.519086 -0.248379 -1.494175 16 6 0 -3.724425 -1.628392 -1.478881 17 6 0 -2.713893 -2.471161 -1.008590 18 6 0 -1.512402 -1.930811 -0.552930 19 1 0 -0.729808 -2.586340 -0.176426 20 1 0 -2.861937 -3.546882 -0.998125 21 1 0 -4.661335 -2.045397 -1.834964 22 1 0 -4.297211 0.413187 -1.863239 23 1 0 -2.154167 1.364238 -1.066154 24 6 0 0.323963 1.370515 -0.562652 25 6 0 0.835551 1.467226 -1.862854 26 6 0 1.094039 2.710073 -2.438788 27 6 0 0.838432 3.879913 -1.718546 28 6 0 0.330517 3.793549 -0.421858 29 6 0 0.078342 2.545856 0.154397 30 1 0 -0.307974 2.485670 1.168273 31 1 0 0.134302 4.697748 0.146717 32 1 0 1.038814 4.849660 -2.163435 33 1 0 1.494801 2.766743 -3.446449 34 1 0 1.024188 0.556622 -2.427779 35 1 0 0.801860 -0.678244 -0.322133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516523 0.000000 3 C 2.514184 1.400571 0.000000 4 C 3.806455 2.430497 1.393982 0.000000 5 C 4.325517 2.810310 2.417001 1.397358 0.000000 6 C 3.831216 2.427129 2.782679 2.413480 1.395290 7 C 2.551737 1.398540 2.409587 2.789841 2.421850 8 H 2.763741 2.153838 3.395969 3.876453 3.404686 9 H 4.701957 3.407294 3.868643 3.399527 2.154962 10 H 5.410988 3.895891 3.401841 2.157939 1.085582 11 H 4.665545 3.411246 2.152006 1.085911 2.157687 12 H 2.693121 2.152077 1.088083 2.154612 3.403202 13 C 1.516523 2.511222 3.777709 4.917916 5.120778 14 C 2.551737 3.460132 4.803262 5.858291 5.878179 15 C 3.831216 4.637883 6.015133 6.989941 6.852540 16 C 4.325517 5.049302 6.375704 7.311579 7.156712 17 C 3.806455 4.455114 5.646928 6.587184 6.554487 18 C 2.514184 3.209054 4.333064 5.370215 5.524823 19 H 2.693121 3.176138 4.017048 5.015457 5.312629 20 H 4.665545 5.205239 6.283529 7.147860 7.101328 21 H 5.410988 6.094601 7.421403 8.307279 8.069834 22 H 4.701957 5.482657 6.865780 7.800013 7.586330 23 H 2.763741 3.629298 4.890653 5.924301 5.966999 24 C 1.516523 2.511222 3.209054 4.455114 5.049302 25 C 2.514184 3.777709 4.333064 5.646928 6.375704 26 C 3.806455 4.917916 5.370215 6.587184 7.311579 27 C 4.325517 5.120778 5.524823 6.554487 7.156712 28 C 3.831216 4.272888 4.694900 5.561084 6.006755 29 C 2.551737 2.888410 3.458695 4.405200 4.823893 30 H 2.763741 2.528771 3.095764 3.774419 3.963570 31 H 4.701957 4.895227 5.239870 5.888337 6.197899 32 H 5.410988 6.175794 6.523424 7.490222 8.085190 33 H 4.665545 5.875405 6.289710 7.541534 8.328807 34 H 2.693121 4.112944 4.661093 6.041249 6.830076 35 H 1.098528 2.117463 2.641590 4.005782 4.767400 6 7 8 9 10 6 C 0.000000 7 C 1.397283 0.000000 8 H 2.155629 1.086650 0.000000 9 H 1.085981 2.152633 2.476384 0.000000 10 H 2.156420 3.406224 4.301461 2.485563 0.000000 11 H 3.399711 3.875724 4.962324 4.300067 2.488491 12 H 3.870736 3.394011 4.292724 4.956698 4.301194 13 C 4.272888 2.888410 2.528771 4.895227 6.175794 14 C 4.844278 3.497702 2.805363 5.269211 6.892148 15 C 5.683880 4.432083 3.534166 5.909339 7.810810 16 C 6.006755 4.823893 3.963570 6.197899 8.085190 17 C 5.561084 4.405200 3.774419 5.888337 7.490222 18 C 4.694900 3.458695 3.095764 5.239870 6.523424 19 H 4.707545 3.621523 3.550804 5.353183 6.280693 20 H 6.167771 5.138394 4.576876 6.449277 7.978195 21 H 6.871125 5.768575 4.852559 6.945903 8.952173 22 H 6.364271 5.179648 4.221427 6.483494 8.508538 23 H 4.987473 3.704523 3.107846 5.422108 6.964320 24 C 4.637883 3.460132 3.629298 5.482657 6.094601 25 C 6.015133 4.803262 4.890653 6.865780 7.421403 26 C 6.989941 5.858291 5.924301 7.800013 8.307279 27 C 6.852540 5.878179 5.966999 7.586330 8.069834 28 C 5.683880 4.844278 4.987473 6.364271 6.871125 29 C 4.432083 3.497702 3.704523 5.179648 5.768575 30 H 3.534166 2.805363 3.107846 4.221427 4.852559 31 H 5.909339 5.269211 5.422108 6.483494 6.945903 32 H 7.810810 6.892148 6.964320 8.508538 8.952173 33 H 8.025320 6.862580 6.899833 8.846583 9.331437 34 H 6.472056 5.205957 5.264166 7.342278 7.897488 35 H 4.497670 3.338470 3.669250 5.437531 5.831317 11 12 13 14 15 11 H 0.000000 12 H 2.478670 0.000000 13 C 5.875405 4.112944 0.000000 14 C 6.862580 5.205957 1.398540 0.000000 15 C 8.025320 6.472056 2.427129 1.397283 0.000000 16 C 8.328807 6.830076 2.810310 2.421850 1.395290 17 C 7.541534 6.041249 2.430497 2.789841 2.413480 18 C 6.289710 4.661093 1.400571 2.409587 2.782679 19 H 5.829633 4.245386 2.152077 3.394011 3.870736 20 H 8.052162 6.655632 3.411246 3.875724 3.399711 21 H 9.331437 7.897488 3.895891 3.406224 2.156420 22 H 8.846583 7.342278 3.407294 2.152633 1.085981 23 H 6.899833 5.264166 2.153838 1.086650 2.155629 24 C 5.205239 3.176138 2.511222 2.888410 4.272888 25 C 6.283529 4.017048 3.209054 3.458695 4.694900 26 C 7.147860 5.015457 4.455114 4.405200 5.561084 27 C 7.101328 5.312629 5.049302 4.823893 6.006755 28 C 6.167771 4.707545 4.637883 4.432083 5.683880 29 C 5.138394 3.621523 3.460132 3.497702 4.844278 30 H 4.576876 3.550804 3.629298 3.704523 4.987473 31 H 6.449277 5.353183 5.482657 5.179648 6.364271 32 H 7.978195 6.280693 6.094601 5.768575 6.871125 33 H 8.052162 5.829633 5.205239 5.138394 6.167771 34 H 6.655632 4.245386 3.176138 3.621523 4.707545 35 H 4.702069 2.451136 2.117463 3.338470 4.497670 16 17 18 19 20 16 C 0.000000 17 C 1.397358 0.000000 18 C 2.417001 1.393982 0.000000 19 H 3.403202 2.154612 1.088083 0.000000 20 H 2.157687 1.085911 2.152006 2.478670 0.000000 21 H 1.085582 2.157939 3.401841 4.301194 2.488491 22 H 2.154962 3.399527 3.868643 4.956698 4.300067 23 H 3.404686 3.876453 3.395969 4.292724 4.962324 24 C 5.120778 4.917916 3.777709 4.112944 5.875405 25 C 5.524823 5.370215 4.333064 4.661093 6.289710 26 C 6.554487 6.587184 5.646928 6.041249 7.541534 27 C 7.156712 7.311579 6.375704 6.830076 8.328807 28 C 6.852540 6.989941 6.015133 6.472056 8.025320 29 C 5.878179 5.858291 4.803262 5.205957 6.862580 30 H 5.966999 5.924301 4.890653 5.264166 6.899833 31 H 7.586330 7.800013 6.865780 7.342278 8.846583 32 H 8.069834 8.307279 7.421403 7.897488 9.331437 33 H 7.101328 7.147860 6.283529 6.655632 8.052162 34 H 5.312629 5.015457 4.017048 4.245386 5.829633 35 H 4.767400 4.005782 2.641590 2.451136 4.702069 21 22 23 24 25 21 H 0.000000 22 H 2.485563 0.000000 23 H 4.301461 2.476384 0.000000 24 C 6.175794 4.895227 2.528771 0.000000 25 C 6.523424 5.239870 3.095764 1.400571 0.000000 26 C 7.490222 5.888337 3.774419 2.430497 1.393982 27 C 8.085190 6.197899 3.963570 2.810310 2.417001 28 C 7.810810 5.909339 3.534166 2.427129 2.782679 29 C 6.892148 5.269211 2.805363 1.398540 2.409587 30 H 6.964320 5.422108 3.107846 2.153838 3.395969 31 H 8.508538 6.483494 4.221427 3.407294 3.868643 32 H 8.952173 6.945903 4.852559 3.895891 3.401841 33 H 7.978195 6.449277 4.576876 3.411246 2.152006 34 H 6.280693 5.353183 3.550804 2.152077 1.088083 35 H 5.831317 5.437531 3.669250 2.117463 2.641590 26 27 28 29 30 26 C 0.000000 27 C 1.397358 0.000000 28 C 2.413480 1.395290 0.000000 29 C 2.789841 2.421850 1.397283 0.000000 30 H 3.876453 3.404686 2.155629 1.086650 0.000000 31 H 3.399527 2.154962 1.085981 2.152633 2.476384 32 H 2.157939 1.085582 2.156420 3.406224 4.301461 33 H 1.085911 2.157687 3.399711 3.875724 4.962324 34 H 2.154612 3.403202 3.870736 3.394011 4.292724 35 H 4.005782 4.767400 4.497670 3.338470 3.669250 31 32 33 34 35 31 H 0.000000 32 H 2.485563 0.000000 33 H 4.300067 2.488491 0.000000 34 H 4.956698 4.301194 2.478670 0.000000 35 H 5.437531 5.831317 4.702069 2.451136 0.000000 Stoichiometry C19H16 Framework group C3[C3(CH),X(C18H15)] Deg. of freedom 33 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.823782 2 6 0 0.000000 1.449855 0.379075 3 6 0 0.791061 2.373331 1.074066 4 6 0 0.863694 3.703741 0.664286 5 6 0 0.144733 4.129394 -0.455769 6 6 0 -0.647570 3.217061 -1.153436 7 6 0 -0.722676 1.885659 -0.736150 8 1 0 -1.349367 1.182699 -1.278288 9 1 0 -1.213809 3.540984 -2.021654 10 1 0 0.198363 5.164732 -0.777776 11 1 0 1.478539 4.407535 1.217316 12 1 0 1.359589 2.039433 1.939637 13 6 0 -1.255611 -0.724927 0.379075 14 6 0 -1.271691 -1.568686 -0.736150 15 6 0 -2.462271 -2.169343 -1.153436 16 6 0 -3.648527 -1.939354 -0.455769 17 6 0 -3.639381 -1.103889 0.664286 18 6 0 -2.450896 -0.501586 1.074066 19 1 0 -2.445995 0.157722 1.939637 20 1 0 -4.556306 -0.923315 1.217316 21 1 0 -4.571971 -2.410578 -0.777776 22 1 0 -2.459677 -2.821682 -2.021654 23 1 0 -0.349564 -1.759936 -1.278288 24 6 0 1.255611 -0.724927 0.379075 25 6 0 1.659835 -1.871745 1.074066 26 6 0 2.775687 -2.599852 0.664286 27 6 0 3.503794 -2.190040 -0.455769 28 6 0 3.109842 -1.047718 -1.153436 29 6 0 1.994367 -0.316974 -0.736150 30 1 0 1.698931 0.577237 -1.278288 31 1 0 3.673486 -0.719302 -2.021654 32 1 0 4.373607 -2.754154 -0.777776 33 1 0 3.077768 -3.484219 1.217316 34 1 0 1.086406 -2.197155 1.939637 35 1 0 0.000000 0.000000 1.922310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3954775 0.3954775 0.2310668 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 647 symmetry adapted cartesian basis functions of A symmetry. There are 609 symmetry adapted basis functions of A symmetry. 609 basis functions, 926 primitive gaussians, 647 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1289.7379823861 Hartrees. NAtoms= 35 NActive= 35 NUniq= 13 SFac= 4.00D+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. GSVD: received Info= 1 from GESDD. NBasis= 609 RedAO= T EigKep= 1.19D-06 NBF= 609 NBsUse= 606 1.00D-06 EigRej= 9.44D-07 NBFU= 606 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 441573 trying DSYEV. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 910 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. SCF Done: E(RB3LYP) = -733.862127138 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19316 -10.18481 -10.18481 -10.18479 -10.17728 Alpha occ. eigenvalues -- -10.17728 -10.17728 -10.17659 -10.17659 -10.17659 Alpha occ. eigenvalues -- -10.17549 -10.17549 -10.17549 -10.17519 -10.17519 Alpha occ. eigenvalues -- -10.17519 -10.17298 -10.17298 -10.17298 -0.88022 Alpha occ. eigenvalues -- -0.85604 -0.85604 -0.80632 -0.75189 -0.75189 Alpha occ. eigenvalues -- -0.74985 -0.74409 -0.74409 -0.68256 -0.61508 Alpha occ. eigenvalues -- -0.61407 -0.61407 -0.59748 -0.59748 -0.56892 Alpha occ. eigenvalues -- -0.52368 -0.52368 -0.50625 -0.47770 -0.46736 Alpha occ. eigenvalues -- -0.46736 -0.45073 -0.45073 -0.44590 -0.42596 Alpha occ. eigenvalues -- -0.42553 -0.42553 -0.41906 -0.41906 -0.40094 Alpha occ. eigenvalues -- -0.36975 -0.36975 -0.36607 -0.36135 -0.35267 Alpha occ. eigenvalues -- -0.35267 -0.33991 -0.33691 -0.33691 -0.26384 Alpha occ. eigenvalues -- -0.26182 -0.26182 -0.25214 -0.25214 -0.23923 Alpha virt. eigenvalues -- -0.03181 -0.02188 -0.02188 -0.01246 -0.00873 Alpha virt. eigenvalues -- -0.00873 -0.00124 0.00980 0.00980 0.01713 Alpha virt. eigenvalues -- 0.02735 0.02735 0.03196 0.03913 0.03913 Alpha virt. eigenvalues -- 0.04644 0.05095 0.05095 0.06294 0.06294 Alpha virt. eigenvalues -- 0.06567 0.06759 0.07989 0.08246 0.08246 Alpha virt. eigenvalues -- 0.09299 0.09722 0.09722 0.10796 0.10796 Alpha virt. eigenvalues -- 0.11171 0.12066 0.12066 0.12158 0.12540 Alpha virt. eigenvalues -- 0.13344 0.13344 0.13833 0.13833 0.14018 Alpha virt. eigenvalues -- 0.14018 0.14104 0.14976 0.15456 0.15456 Alpha virt. eigenvalues -- 0.16398 0.16811 0.16811 0.17055 0.17496 Alpha virt. eigenvalues -- 0.17496 0.18695 0.18776 0.18776 0.18826 Alpha virt. eigenvalues -- 0.19177 0.19532 0.19901 0.19901 0.20643 Alpha virt. eigenvalues -- 0.20643 0.20733 0.21054 0.21054 0.21308 Alpha virt. eigenvalues -- 0.21368 0.21368 0.21659 0.23007 0.23007 Alpha virt. eigenvalues -- 0.23097 0.23929 0.23929 0.24282 0.24587 Alpha virt. eigenvalues -- 0.24587 0.24757 0.25402 0.25402 0.26122 Alpha virt. eigenvalues -- 0.26268 0.26268 0.26878 0.26941 0.26941 Alpha virt. eigenvalues -- 0.27416 0.28781 0.28781 0.28891 0.29312 Alpha virt. eigenvalues -- 0.29312 0.29427 0.30223 0.30223 0.30985 Alpha virt. eigenvalues -- 0.31530 0.31530 0.32100 0.32467 0.32569 Alpha virt. eigenvalues -- 0.32569 0.33920 0.33920 0.35349 0.35349 Alpha virt. eigenvalues -- 0.37226 0.37714 0.37985 0.37985 0.39447 Alpha virt. eigenvalues -- 0.39768 0.39768 0.41529 0.46605 0.46605 Alpha virt. eigenvalues -- 0.47594 0.49666 0.49666 0.50192 0.50766 Alpha virt. eigenvalues -- 0.50862 0.50862 0.50957 0.51898 0.52152 Alpha virt. eigenvalues -- 0.52152 0.52406 0.52406 0.53416 0.53416 Alpha virt. eigenvalues -- 0.53515 0.54352 0.55453 0.55453 0.56548 Alpha virt. eigenvalues -- 0.57134 0.57134 0.58094 0.59361 0.59480 Alpha virt. eigenvalues -- 0.59480 0.61424 0.61651 0.61651 0.62510 Alpha virt. eigenvalues -- 0.62510 0.63650 0.63734 0.63734 0.64510 Alpha virt. eigenvalues -- 0.65148 0.65148 0.65333 0.65493 0.65493 Alpha virt. eigenvalues -- 0.66050 0.67216 0.67216 0.67217 0.67684 Alpha virt. eigenvalues -- 0.67684 0.68423 0.68423 0.68613 0.69698 Alpha virt. eigenvalues -- 0.70398 0.70398 0.70540 0.71860 0.71860 Alpha virt. eigenvalues -- 0.71915 0.73557 0.73685 0.73685 0.75827 Alpha virt. eigenvalues -- 0.75827 0.76918 0.76964 0.76964 0.78063 Alpha virt. eigenvalues -- 0.78112 0.78112 0.79061 0.79535 0.79535 Alpha virt. eigenvalues -- 0.80545 0.80923 0.80923 0.81102 0.81406 Alpha virt. eigenvalues -- 0.81406 0.82222 0.82222 0.82390 0.83053 Alpha virt. eigenvalues -- 0.83430 0.83430 0.84293 0.84293 0.84640 Alpha virt. eigenvalues -- 0.85301 0.85611 0.85611 0.87247 0.87544 Alpha virt. eigenvalues -- 0.87544 0.89672 0.89672 0.91173 0.93000 Alpha virt. eigenvalues -- 0.93705 0.93705 0.96158 0.96905 0.96905 Alpha virt. eigenvalues -- 0.98071 1.02523 1.02929 1.02929 1.04463 Alpha virt. eigenvalues -- 1.04463 1.05196 1.07737 1.07737 1.08023 Alpha virt. eigenvalues -- 1.09723 1.09723 1.10213 1.12592 1.12592 Alpha virt. eigenvalues -- 1.16803 1.17026 1.17026 1.20156 1.20156 Alpha virt. eigenvalues -- 1.20704 1.21325 1.21646 1.23208 1.23208 Alpha virt. eigenvalues -- 1.24761 1.24761 1.24802 1.26801 1.26914 Alpha virt. eigenvalues -- 1.26914 1.28695 1.28695 1.30556 1.30872 Alpha virt. eigenvalues -- 1.30872 1.32141 1.32141 1.32349 1.34646 Alpha virt. eigenvalues -- 1.34646 1.34676 1.35632 1.35671 1.35671 Alpha virt. eigenvalues -- 1.37068 1.37068 1.37556 1.38384 1.39258 Alpha virt. eigenvalues -- 1.39258 1.41341 1.44719 1.44719 1.47647 Alpha virt. eigenvalues -- 1.49108 1.49108 1.49776 1.50343 1.50343 Alpha virt. eigenvalues -- 1.52873 1.53658 1.53658 1.54869 1.56133 Alpha virt. eigenvalues -- 1.56695 1.56695 1.56793 1.56793 1.59341 Alpha virt. eigenvalues -- 1.60371 1.60619 1.60619 1.63240 1.63254 Alpha virt. eigenvalues -- 1.63254 1.66321 1.66892 1.66892 1.69758 Alpha virt. eigenvalues -- 1.69758 1.70248 1.73654 1.76770 1.76770 Alpha virt. eigenvalues -- 1.77372 1.79273 1.79273 1.82774 1.83128 Alpha virt. eigenvalues -- 1.83128 1.84577 1.86798 1.86798 1.92371 Alpha virt. eigenvalues -- 1.94181 1.94181 1.98749 1.98749 1.98773 Alpha virt. eigenvalues -- 2.02126 2.02326 2.02326 2.12964 2.12964 Alpha virt. eigenvalues -- 2.15021 2.17544 2.17544 2.17719 2.25119 Alpha virt. eigenvalues -- 2.25631 2.25631 2.33063 2.33063 2.34536 Alpha virt. eigenvalues -- 2.34645 2.34645 2.35811 2.36871 2.36871 Alpha virt. eigenvalues -- 2.43709 2.48427 2.51806 2.51806 2.62082 Alpha virt. eigenvalues -- 2.62082 2.63066 2.64181 2.66123 2.66299 Alpha virt. eigenvalues -- 2.66299 2.67172 2.67172 2.71686 2.71686 Alpha virt. eigenvalues -- 2.72765 2.75098 2.75098 2.75493 2.76520 Alpha virt. eigenvalues -- 2.76520 2.76682 2.77425 2.77425 2.77853 Alpha virt. eigenvalues -- 2.81950 2.82041 2.82041 2.84262 2.84602 Alpha virt. eigenvalues -- 2.84741 2.84741 2.85397 2.86360 2.86360 Alpha virt. eigenvalues -- 2.88914 2.88914 2.92862 2.92862 2.93938 Alpha virt. eigenvalues -- 2.95327 2.97788 2.97788 2.98524 3.01272 Alpha virt. eigenvalues -- 3.01272 3.04990 3.05798 3.05798 3.07116 Alpha virt. eigenvalues -- 3.07840 3.07840 3.12474 3.13064 3.13064 Alpha virt. eigenvalues -- 3.13712 3.16167 3.16167 3.17339 3.18177 Alpha virt. eigenvalues -- 3.18177 3.19995 3.21346 3.21346 3.21489 Alpha virt. eigenvalues -- 3.23724 3.23724 3.26302 3.27460 3.27460 Alpha virt. eigenvalues -- 3.29175 3.29175 3.31560 3.31560 3.31594 Alpha virt. eigenvalues -- 3.32722 3.33681 3.33681 3.34871 3.35843 Alpha virt. eigenvalues -- 3.35843 3.36851 3.38219 3.38219 3.38361 Alpha virt. eigenvalues -- 3.39762 3.41319 3.41319 3.41363 3.45659 Alpha virt. eigenvalues -- 3.45659 3.48248 3.48248 3.48702 3.49684 Alpha virt. eigenvalues -- 3.50883 3.50883 3.51097 3.52414 3.52414 Alpha virt. eigenvalues -- 3.56271 3.56271 3.58078 3.58952 3.58952 Alpha virt. eigenvalues -- 3.59203 3.60347 3.60395 3.60395 3.60988 Alpha virt. eigenvalues -- 3.60988 3.61843 3.63519 3.64246 3.64246 Alpha virt. eigenvalues -- 3.64391 3.67229 3.67229 3.69074 3.70474 Alpha virt. eigenvalues -- 3.70474 3.71970 3.72397 3.73958 3.73958 Alpha virt. eigenvalues -- 3.74964 3.74964 3.76439 3.77721 3.77721 Alpha virt. eigenvalues -- 3.77753 3.80071 3.80071 3.80730 3.81804 Alpha virt. eigenvalues -- 3.81804 3.83341 3.83341 3.84202 3.86412 Alpha virt. eigenvalues -- 3.86819 3.86819 3.92832 3.92832 3.93035 Alpha virt. eigenvalues -- 3.93035 3.93146 3.93758 3.95179 3.95179 Alpha virt. eigenvalues -- 3.95589 3.95733 3.96952 3.96952 3.97048 Alpha virt. eigenvalues -- 4.02124 4.02124 4.09306 4.09306 4.13769 Alpha virt. eigenvalues -- 4.15533 4.15533 4.17150 4.20933 4.20933 Alpha virt. eigenvalues -- 4.22913 4.32498 4.34659 4.34659 4.51059 Alpha virt. eigenvalues -- 4.53444 4.53444 4.56800 4.60123 4.60123 Alpha virt. eigenvalues -- 4.64485 4.69343 4.69343 4.82718 4.83559 Alpha virt. eigenvalues -- 4.83895 4.83895 4.98940 4.98940 5.28465 Alpha virt. eigenvalues -- 5.29208 5.29208 23.72435 23.72435 23.73327 Alpha virt. eigenvalues -- 23.92584 23.99652 23.99862 23.99862 24.02133 Alpha virt. eigenvalues -- 24.02133 24.05612 24.09808 24.10050 24.10050 Alpha virt. eigenvalues -- 24.11377 24.13334 24.13334 24.17079 24.17079 Alpha virt. eigenvalues -- 24.35512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.768767 0.195815 -0.666477 -0.103028 -0.193994 0.466764 2 C 0.195815 9.943532 0.395992 -0.178816 -0.736744 -1.771294 3 C -0.666477 0.395992 12.420677 -0.938241 0.968932 -2.834606 4 C -0.103028 -0.178816 -0.938241 6.604201 0.048768 0.963159 5 C -0.193994 -0.736744 0.968932 0.048768 5.645229 -0.113520 6 C 0.466764 -1.771294 -2.834606 0.963159 -0.113520 9.405504 7 C -0.144696 -1.069411 -2.281489 -0.627362 0.254554 -0.478062 8 H -0.046551 0.038562 0.074951 -0.014631 0.027758 -0.186241 9 H 0.003042 0.032037 0.004709 0.015754 -0.071493 0.408718 10 H -0.000525 0.001168 0.013943 -0.057212 0.419483 -0.046433 11 H 0.003569 0.006249 -0.035156 0.405633 -0.055738 0.014799 12 H 0.003366 -0.065186 0.471900 -0.079560 0.026125 -0.003271 13 C 0.195815 -0.762430 -1.082623 -0.060116 -0.089812 0.492436 14 C -0.144696 0.533737 0.319137 0.113748 -0.019052 -0.232673 15 C 0.466764 0.639213 0.324645 0.030516 -0.012022 -0.226104 16 C -0.193994 -0.209527 -0.078823 -0.006256 0.003478 0.051478 17 C -0.103028 0.592251 0.321752 -0.003439 0.013599 -0.208479 18 C -0.666477 -1.124230 -0.424927 -0.249176 0.100703 0.176181 19 H 0.003366 -0.024486 -0.009723 0.001581 -0.001639 0.001517 20 H 0.003569 0.003199 0.000293 0.000004 0.000009 -0.000753 21 H -0.000525 0.001998 0.000112 -0.000008 0.000005 -0.000380 22 H 0.003042 0.003199 0.000383 0.000029 -0.000014 -0.000653 23 H -0.046551 0.015320 -0.004826 -0.002115 0.000386 -0.002467 24 C 0.195815 -0.762430 -1.124230 0.592251 -0.209527 0.639213 25 C -0.666477 -1.082623 -0.424927 0.321752 -0.078823 0.324645 26 C -0.103028 -0.060116 -0.249176 -0.003439 -0.006256 0.030516 27 C -0.193994 -0.089812 0.100703 0.013599 0.003478 -0.012022 28 C 0.466764 0.492436 0.176181 -0.208479 0.051478 -0.226104 29 C -0.144696 0.404377 0.895725 -0.435870 0.152384 -0.430275 30 H -0.046551 -0.061982 0.000755 0.006039 0.000040 0.014117 31 H 0.003042 0.000442 -0.001131 0.000241 -0.000195 0.000395 32 H -0.000525 -0.000463 -0.000251 -0.000041 -0.000005 0.000006 33 H 0.003569 0.000302 -0.000127 0.000039 -0.000006 0.000021 34 H 0.003366 0.003474 0.012770 -0.000355 0.000218 -0.001038 35 H 0.466594 -0.078165 0.012865 0.027499 -0.003536 0.008418 7 8 9 10 11 12 1 C -0.144696 -0.046551 0.003042 -0.000525 0.003569 0.003366 2 C -1.069411 0.038562 0.032037 0.001168 0.006249 -0.065186 3 C -2.281489 0.074951 0.004709 0.013943 -0.035156 0.471900 4 C -0.627362 -0.014631 0.015754 -0.057212 0.405633 -0.079560 5 C 0.254554 0.027758 -0.071493 0.419483 -0.055738 0.026125 6 C -0.478062 -0.186241 0.408718 -0.046433 0.014799 -0.003271 7 C 9.489074 0.470516 -0.056482 0.006464 -0.003857 0.003669 8 H 0.470516 0.552424 -0.005242 -0.000452 0.000101 -0.000481 9 H -0.056482 -0.005242 0.589979 -0.005744 -0.000430 0.000103 10 H 0.006464 -0.000452 -0.005744 0.591812 -0.005612 -0.000423 11 H -0.003857 0.000101 -0.000430 -0.005612 0.591685 -0.006178 12 H 0.003669 -0.000481 0.000103 -0.000423 -0.006178 0.578730 13 C 0.404377 -0.061982 0.000442 -0.000463 0.000302 0.003474 14 C -0.181484 0.013888 0.000948 -0.000030 0.000204 -0.008331 15 C -0.430275 0.014117 0.000395 0.000006 0.000021 -0.001038 16 C 0.152384 0.000040 -0.000195 -0.000005 -0.000006 0.000218 17 C -0.435870 0.006039 0.000241 -0.000041 0.000039 -0.000355 18 C 0.895725 0.000755 -0.001131 -0.000251 -0.000127 0.012770 19 H 0.003460 -0.000174 0.000000 0.000000 -0.000004 0.000053 20 H -0.001831 -0.000030 0.000000 0.000000 0.000000 0.000000 21 H -0.001462 0.000018 0.000000 0.000000 0.000000 0.000000 22 H -0.002585 -0.000060 0.000000 0.000000 0.000000 0.000000 23 H -0.012058 -0.000813 0.000006 0.000000 0.000000 0.000025 24 C 0.533737 0.015320 0.003199 0.001998 0.003199 -0.024486 25 C 0.319137 -0.004826 0.000383 0.000112 0.000293 -0.009723 26 C 0.113748 -0.002115 0.000029 -0.000008 0.000004 0.001581 27 C -0.019052 0.000386 -0.000014 0.000005 0.000009 -0.001639 28 C -0.232673 -0.002467 -0.000653 -0.000380 -0.000753 0.001517 29 C -0.181484 -0.012058 -0.002585 -0.001462 -0.001831 0.003460 30 H 0.013888 -0.000813 -0.000060 0.000018 -0.000030 -0.000174 31 H 0.000948 0.000006 0.000000 0.000000 0.000000 0.000000 32 H -0.000030 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000204 0.000000 0.000000 0.000000 0.000000 -0.000004 34 H -0.008331 0.000025 0.000000 0.000000 0.000000 0.000053 35 H -0.039521 -0.000437 0.000028 -0.000001 -0.000056 0.005276 13 14 15 16 17 18 1 C 0.195815 -0.144696 0.466764 -0.193994 -0.103028 -0.666477 2 C -0.762430 0.533737 0.639213 -0.209527 0.592251 -1.124230 3 C -1.082623 0.319137 0.324645 -0.078823 0.321752 -0.424927 4 C -0.060116 0.113748 0.030516 -0.006256 -0.003439 -0.249176 5 C -0.089812 -0.019052 -0.012022 0.003478 0.013599 0.100703 6 C 0.492436 -0.232673 -0.226104 0.051478 -0.208479 0.176181 7 C 0.404377 -0.181484 -0.430275 0.152384 -0.435870 0.895725 8 H -0.061982 0.013888 0.014117 0.000040 0.006039 0.000755 9 H 0.000442 0.000948 0.000395 -0.000195 0.000241 -0.001131 10 H -0.000463 -0.000030 0.000006 -0.000005 -0.000041 -0.000251 11 H 0.000302 0.000204 0.000021 -0.000006 0.000039 -0.000127 12 H 0.003474 -0.008331 -0.001038 0.000218 -0.000355 0.012770 13 C 9.943532 -1.069411 -1.771294 -0.736744 -0.178816 0.395992 14 C -1.069411 9.489074 -0.478062 0.254554 -0.627362 -2.281489 15 C -1.771294 -0.478062 9.405504 -0.113520 0.963159 -2.834606 16 C -0.736744 0.254554 -0.113520 5.645229 0.048768 0.968932 17 C -0.178816 -0.627362 0.963159 0.048768 6.604201 -0.938241 18 C 0.395992 -2.281489 -2.834606 0.968932 -0.938241 12.420677 19 H -0.065186 0.003669 -0.003271 0.026125 -0.079560 0.471900 20 H 0.006249 -0.003857 0.014799 -0.055738 0.405633 -0.035156 21 H 0.001168 0.006464 -0.046433 0.419483 -0.057212 0.013943 22 H 0.032037 -0.056482 0.408718 -0.071493 0.015754 0.004709 23 H 0.038562 0.470516 -0.186241 0.027758 -0.014631 0.074951 24 C -0.762430 0.404377 0.492436 -0.089812 -0.060116 -1.082623 25 C -1.124230 0.895725 0.176181 0.100703 -0.249176 -0.424927 26 C 0.592251 -0.435870 -0.208479 0.013599 -0.003439 0.321752 27 C -0.209527 0.152384 0.051478 0.003478 -0.006256 -0.078823 28 C 0.639213 -0.430275 -0.226104 -0.012022 0.030516 0.324645 29 C 0.533737 -0.181484 -0.232673 -0.019052 0.113748 0.319137 30 H 0.015320 -0.012058 -0.002467 0.000386 -0.002115 -0.004826 31 H 0.003199 -0.002585 -0.000653 -0.000014 0.000029 0.000383 32 H 0.001998 -0.001462 -0.000380 0.000005 -0.000008 0.000112 33 H 0.003199 -0.001831 -0.000753 0.000009 0.000004 0.000293 34 H -0.024486 0.003460 0.001517 -0.001639 0.001581 -0.009723 35 H -0.078165 -0.039521 0.008418 -0.003536 0.027499 0.012865 19 20 21 22 23 24 1 C 0.003366 0.003569 -0.000525 0.003042 -0.046551 0.195815 2 C -0.024486 0.003199 0.001998 0.003199 0.015320 -0.762430 3 C -0.009723 0.000293 0.000112 0.000383 -0.004826 -1.124230 4 C 0.001581 0.000004 -0.000008 0.000029 -0.002115 0.592251 5 C -0.001639 0.000009 0.000005 -0.000014 0.000386 -0.209527 6 C 0.001517 -0.000753 -0.000380 -0.000653 -0.002467 0.639213 7 C 0.003460 -0.001831 -0.001462 -0.002585 -0.012058 0.533737 8 H -0.000174 -0.000030 0.000018 -0.000060 -0.000813 0.015320 9 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.003199 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001998 11 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.003199 12 H 0.000053 0.000000 0.000000 0.000000 0.000025 -0.024486 13 C -0.065186 0.006249 0.001168 0.032037 0.038562 -0.762430 14 C 0.003669 -0.003857 0.006464 -0.056482 0.470516 0.404377 15 C -0.003271 0.014799 -0.046433 0.408718 -0.186241 0.492436 16 C 0.026125 -0.055738 0.419483 -0.071493 0.027758 -0.089812 17 C -0.079560 0.405633 -0.057212 0.015754 -0.014631 -0.060116 18 C 0.471900 -0.035156 0.013943 0.004709 0.074951 -1.082623 19 H 0.578730 -0.006178 -0.000423 0.000103 -0.000481 0.003474 20 H -0.006178 0.591685 -0.005612 -0.000430 0.000101 0.000302 21 H -0.000423 -0.005612 0.591812 -0.005744 -0.000452 -0.000463 22 H 0.000103 -0.000430 -0.005744 0.589979 -0.005242 0.000442 23 H -0.000481 0.000101 -0.000452 -0.005242 0.552424 -0.061982 24 C 0.003474 0.000302 -0.000463 0.000442 -0.061982 9.943532 25 C 0.012770 -0.000127 -0.000251 -0.001131 0.000755 0.395992 26 C -0.000355 0.000039 -0.000041 0.000241 0.006039 -0.178816 27 C 0.000218 -0.000006 -0.000005 -0.000195 0.000040 -0.736744 28 C -0.001038 0.000021 0.000006 0.000395 0.014117 -1.771294 29 C -0.008331 0.000204 -0.000030 0.000948 0.013888 -1.069411 30 H 0.000025 0.000000 0.000000 0.000006 -0.000813 0.038562 31 H 0.000000 0.000000 0.000000 0.000000 -0.000060 0.032037 32 H 0.000000 0.000000 0.000000 0.000000 0.000018 0.001168 33 H 0.000000 0.000000 0.000000 0.000000 -0.000030 0.006249 34 H 0.000053 -0.000004 0.000000 0.000000 -0.000174 -0.065186 35 H 0.005276 -0.000056 -0.000001 0.000028 -0.000437 -0.078165 25 26 27 28 29 30 1 C -0.666477 -0.103028 -0.193994 0.466764 -0.144696 -0.046551 2 C -1.082623 -0.060116 -0.089812 0.492436 0.404377 -0.061982 3 C -0.424927 -0.249176 0.100703 0.176181 0.895725 0.000755 4 C 0.321752 -0.003439 0.013599 -0.208479 -0.435870 0.006039 5 C -0.078823 -0.006256 0.003478 0.051478 0.152384 0.000040 6 C 0.324645 0.030516 -0.012022 -0.226104 -0.430275 0.014117 7 C 0.319137 0.113748 -0.019052 -0.232673 -0.181484 0.013888 8 H -0.004826 -0.002115 0.000386 -0.002467 -0.012058 -0.000813 9 H 0.000383 0.000029 -0.000014 -0.000653 -0.002585 -0.000060 10 H 0.000112 -0.000008 0.000005 -0.000380 -0.001462 0.000018 11 H 0.000293 0.000004 0.000009 -0.000753 -0.001831 -0.000030 12 H -0.009723 0.001581 -0.001639 0.001517 0.003460 -0.000174 13 C -1.124230 0.592251 -0.209527 0.639213 0.533737 0.015320 14 C 0.895725 -0.435870 0.152384 -0.430275 -0.181484 -0.012058 15 C 0.176181 -0.208479 0.051478 -0.226104 -0.232673 -0.002467 16 C 0.100703 0.013599 0.003478 -0.012022 -0.019052 0.000386 17 C -0.249176 -0.003439 -0.006256 0.030516 0.113748 -0.002115 18 C -0.424927 0.321752 -0.078823 0.324645 0.319137 -0.004826 19 H 0.012770 -0.000355 0.000218 -0.001038 -0.008331 0.000025 20 H -0.000127 0.000039 -0.000006 0.000021 0.000204 0.000000 21 H -0.000251 -0.000041 -0.000005 0.000006 -0.000030 0.000000 22 H -0.001131 0.000241 -0.000195 0.000395 0.000948 0.000006 23 H 0.000755 0.006039 0.000040 0.014117 0.013888 -0.000813 24 C 0.395992 -0.178816 -0.736744 -1.771294 -1.069411 0.038562 25 C 12.420677 -0.938241 0.968932 -2.834606 -2.281489 0.074951 26 C -0.938241 6.604201 0.048768 0.963159 -0.627362 -0.014631 27 C 0.968932 0.048768 5.645229 -0.113520 0.254554 0.027758 28 C -2.834606 0.963159 -0.113520 9.405504 -0.478062 -0.186241 29 C -2.281489 -0.627362 0.254554 -0.478062 9.489074 0.470516 30 H 0.074951 -0.014631 0.027758 -0.186241 0.470516 0.552424 31 H 0.004709 0.015754 -0.071493 0.408718 -0.056482 -0.005242 32 H 0.013943 -0.057212 0.419483 -0.046433 0.006464 -0.000452 33 H -0.035156 0.405633 -0.055738 0.014799 -0.003857 0.000101 34 H 0.471900 -0.079560 0.026125 -0.003271 0.003669 -0.000481 35 H 0.012865 0.027499 -0.003536 0.008418 -0.039521 -0.000437 31 32 33 34 35 1 C 0.003042 -0.000525 0.003569 0.003366 0.466594 2 C 0.000442 -0.000463 0.000302 0.003474 -0.078165 3 C -0.001131 -0.000251 -0.000127 0.012770 0.012865 4 C 0.000241 -0.000041 0.000039 -0.000355 0.027499 5 C -0.000195 -0.000005 -0.000006 0.000218 -0.003536 6 C 0.000395 0.000006 0.000021 -0.001038 0.008418 7 C 0.000948 -0.000030 0.000204 -0.008331 -0.039521 8 H 0.000006 0.000000 0.000000 0.000025 -0.000437 9 H 0.000000 0.000000 0.000000 0.000000 0.000028 10 H 0.000000 0.000000 0.000000 0.000000 -0.000001 11 H 0.000000 0.000000 0.000000 0.000000 -0.000056 12 H 0.000000 0.000000 -0.000004 0.000053 0.005276 13 C 0.003199 0.001998 0.003199 -0.024486 -0.078165 14 C -0.002585 -0.001462 -0.001831 0.003460 -0.039521 15 C -0.000653 -0.000380 -0.000753 0.001517 0.008418 16 C -0.000014 0.000005 0.000009 -0.001639 -0.003536 17 C 0.000029 -0.000008 0.000004 0.001581 0.027499 18 C 0.000383 0.000112 0.000293 -0.009723 0.012865 19 H 0.000000 0.000000 0.000000 0.000053 0.005276 20 H 0.000000 0.000000 0.000000 -0.000004 -0.000056 21 H 0.000000 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000028 23 H -0.000060 0.000018 -0.000030 -0.000174 -0.000437 24 C 0.032037 0.001168 0.006249 -0.065186 -0.078165 25 C 0.004709 0.013943 -0.035156 0.471900 0.012865 26 C 0.015754 -0.057212 0.405633 -0.079560 0.027499 27 C -0.071493 0.419483 -0.055738 0.026125 -0.003536 28 C 0.408718 -0.046433 0.014799 -0.003271 0.008418 29 C -0.056482 0.006464 -0.003857 0.003669 -0.039521 30 H -0.005242 -0.000452 0.000101 -0.000481 -0.000437 31 H 0.589979 -0.005744 -0.000430 0.000103 0.000028 32 H -0.005744 0.591812 -0.005612 -0.000423 -0.000001 33 H -0.000430 -0.005612 0.591685 -0.006178 -0.000056 34 H 0.000103 -0.000423 -0.006178 0.578730 0.005276 35 H 0.000028 -0.000001 -0.000056 0.005276 0.652470 Mulliken charges: 1 1 C 0.212777 2 C 0.774409 3 C -0.359692 4 C -0.176667 5 C -0.124253 6 C -0.223513 7 C -0.453872 8 H 0.124469 9 H 0.084017 10 H 0.084035 11 H 0.083670 12 H 0.088528 13 C 0.774409 14 C -0.453872 15 C -0.223513 16 C -0.124253 17 C -0.176667 18 C -0.359692 19 H 0.088528 20 H 0.083670 21 H 0.084035 22 H 0.084017 23 H 0.124469 24 C 0.774409 25 C -0.359692 26 C -0.176667 27 C -0.124253 28 C -0.223513 29 C -0.453872 30 H 0.124469 31 H 0.084017 32 H 0.084035 33 H 0.083670 34 H 0.088528 35 H 0.083828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.296605 2 C 0.774409 3 C -0.271164 4 C -0.092997 5 C -0.040218 6 C -0.139496 7 C -0.329403 13 C 0.774409 14 C -0.329403 15 C -0.139496 16 C -0.040218 17 C -0.092997 18 C -0.271164 24 C 0.774409 25 C -0.271164 26 C -0.092997 27 C -0.040218 28 C -0.139496 29 C -0.329403 Electronic spatial extent (au): = 4924.0591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0371 Tot= 0.0371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.4724 YY= -108.4724 ZZ= -107.6464 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2753 YY= -0.2753 ZZ= 0.5506 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4018 YYY= 23.6360 ZZZ= 1.8769 XYY= 17.4018 XXY= -23.6360 XXZ= -7.4306 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.4306 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3029.4837 YYYY= -3029.4837 ZZZZ= -672.2674 XXXY= 0.0000 XXXZ= -72.7597 YYYX= 0.0000 YYYZ= -32.7603 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1009.8279 XXZZ= -618.5436 YYZZ= -618.5436 XXYZ= 32.7603 YYXZ= 72.7597 ZZXY= 0.0000 N-N= 1.289737982386D+03 E-N=-4.281368376173D+03 KE= 7.304501601154D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001045243 -0.000884107 -0.000419908 2 6 0.000725646 -0.001086985 0.008121271 3 6 -0.002004577 -0.000533553 0.002868198 4 6 -0.002611333 -0.000188797 -0.001681349 5 6 -0.000326974 -0.000146945 -0.002814540 6 6 0.003037063 -0.000386663 -0.000926183 7 6 0.002478389 -0.000183543 0.003190592 8 1 0.002513850 0.000119853 0.002287496 9 1 0.001319779 -0.000031763 -0.000717779 10 1 -0.000036531 -0.000054609 -0.001423389 11 1 -0.001354213 0.000048583 -0.000627977 12 1 -0.001558804 0.000019314 0.001654973 13 6 -0.006274016 -0.003681163 -0.003840430 14 6 -0.001911356 -0.003468427 -0.000820190 15 6 0.001864536 -0.002518166 0.000642975 16 6 0.002372771 0.001308366 0.000841589 17 6 0.000737165 0.003021138 -0.000104653 18 6 -0.002829126 0.000791689 -0.001974549 19 1 -0.001890846 0.000854283 -0.000929559 20 1 0.000111690 0.001489288 -0.000012395 21 1 0.001230206 0.000543285 0.000470943 22 1 0.001022560 -0.000970818 0.000519536 23 1 -0.001255956 -0.003153991 -0.000203367 24 6 0.002962866 0.006955067 -0.003242160 25 6 0.000509087 0.003399792 0.000843690 26 6 -0.000964959 -0.000430897 0.002926572 27 6 -0.000562430 -0.002416111 0.001377033 28 6 0.001070476 -0.002146584 -0.002115970 29 6 0.001593850 0.001824211 -0.003238499 30 1 0.001129392 0.001014879 -0.003043179 31 1 0.000271108 -0.001207974 -0.000851664 32 1 -0.000264214 -0.001274850 0.000579050 33 1 -0.000584536 0.000007526 0.001374361 34 1 -0.000130847 0.002154926 0.000712989 35 1 -0.001434960 0.001213745 0.000576470 ------------------------------------------------------------------- Cartesian Forces: Max 0.008121271 RMS 0.002068387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009934143 RMS 0.002250387 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 --- 0.00547 0.00547 0.00547 0.01471 0.01471 Eigenvalues --- 0.01471 0.02099 0.02099 0.02099 0.02116 Eigenvalues --- 0.02116 0.02116 0.02124 0.02124 0.02124 Eigenvalues --- 0.02130 0.02130 0.02130 0.02134 0.02134 Eigenvalues --- 0.02134 0.02140 0.02140 0.02140 0.02143 Eigenvalues --- 0.02143 0.02143 0.02151 0.02151 0.02151 Eigenvalues --- 0.04605 0.06425 0.06425 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18950 0.18950 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23466 0.23466 0.23466 0.24973 Eigenvalues --- 0.24973 0.24973 0.30704 0.30704 0.30704 Eigenvalues --- 0.33845 0.35035 0.35035 0.35035 0.35203 Eigenvalues --- 0.35203 0.35203 0.35281 0.35281 0.35281 Eigenvalues --- 0.35289 0.35289 0.35289 0.35328 0.35328 Eigenvalues --- 0.35328 0.41849 0.41849 0.41849 0.41947 Eigenvalues --- 0.41947 0.41947 0.45766 0.45766 0.45766 Eigenvalues --- 0.45966 0.45966 0.45966 0.46215 0.46215 Eigenvalues --- 0.46215 0.46477 0.46477 0.46477 RFO step: Lambda=-4.77300683D-03 EMin= 5.47379057D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10835414 RMS(Int)= 0.00187846 Iteration 2 RMS(Cart)= 0.00453532 RMS(Int)= 0.00034590 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00034590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034590 ClnCor: largest displacement from symmetrization is 2.07D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86581 0.00993 0.00000 0.03186 0.03186 2.89767 R2 2.86581 0.00993 0.00000 0.03186 0.03186 2.89767 R3 2.86581 0.00993 0.00000 0.03186 0.03186 2.89767 R4 2.07592 -0.00197 0.00000 -0.00573 -0.00573 2.07019 R5 2.64670 -0.00240 0.00000 -0.00508 -0.00506 2.64164 R6 2.64286 -0.00256 0.00000 -0.00533 -0.00531 2.63755 R7 2.63424 -0.00451 0.00000 -0.00962 -0.00962 2.62463 R8 2.05618 -0.00220 0.00000 -0.00620 -0.00620 2.04998 R9 2.64062 -0.00526 0.00000 -0.01149 -0.01151 2.62911 R10 2.05207 -0.00150 0.00000 -0.00418 -0.00418 2.04789 R11 2.63672 -0.00552 0.00000 -0.01191 -0.01193 2.62479 R12 2.05145 -0.00143 0.00000 -0.00398 -0.00398 2.04747 R13 2.64048 -0.00370 0.00000 -0.00790 -0.00791 2.63258 R14 2.05221 -0.00150 0.00000 -0.00418 -0.00418 2.04802 R15 2.05347 -0.00329 0.00000 -0.00923 -0.00923 2.04424 R16 2.64286 -0.00256 0.00000 -0.00533 -0.00531 2.63755 R17 2.64670 -0.00240 0.00000 -0.00508 -0.00506 2.64164 R18 2.64048 -0.00370 0.00000 -0.00790 -0.00791 2.63258 R19 2.05347 -0.00329 0.00000 -0.00923 -0.00923 2.04424 R20 2.63672 -0.00552 0.00000 -0.01191 -0.01193 2.62479 R21 2.05221 -0.00150 0.00000 -0.00418 -0.00418 2.04802 R22 2.64062 -0.00526 0.00000 -0.01149 -0.01151 2.62911 R23 2.05145 -0.00143 0.00000 -0.00398 -0.00398 2.04747 R24 2.63424 -0.00451 0.00000 -0.00962 -0.00962 2.62463 R25 2.05207 -0.00150 0.00000 -0.00418 -0.00418 2.04789 R26 2.05618 -0.00220 0.00000 -0.00620 -0.00620 2.04998 R27 2.64670 -0.00240 0.00000 -0.00508 -0.00506 2.64164 R28 2.64286 -0.00256 0.00000 -0.00533 -0.00531 2.63755 R29 2.63424 -0.00451 0.00000 -0.00962 -0.00962 2.62463 R30 2.05618 -0.00220 0.00000 -0.00620 -0.00620 2.04998 R31 2.64062 -0.00526 0.00000 -0.01149 -0.01151 2.62911 R32 2.05207 -0.00150 0.00000 -0.00418 -0.00418 2.04789 R33 2.63672 -0.00552 0.00000 -0.01191 -0.01193 2.62479 R34 2.05145 -0.00143 0.00000 -0.00398 -0.00398 2.04747 R35 2.64048 -0.00370 0.00000 -0.00790 -0.00791 2.63258 R36 2.05221 -0.00150 0.00000 -0.00418 -0.00418 2.04802 R37 2.05347 -0.00329 0.00000 -0.00923 -0.00923 2.04424 A1 1.95090 0.00175 0.00000 0.03436 0.03200 1.98290 A2 1.95090 0.00175 0.00000 0.03436 0.03200 1.98290 A3 1.86841 -0.00193 0.00000 -0.03794 -0.03718 1.83123 A4 1.95090 0.00175 0.00000 0.03436 0.03200 1.98290 A5 1.86841 -0.00193 0.00000 -0.03794 -0.03718 1.83123 A6 1.86841 -0.00193 0.00000 -0.03794 -0.03718 1.83123 A7 2.07700 -0.00188 0.00000 -0.00718 -0.00734 2.06966 A8 2.13146 0.00535 0.00000 0.02120 0.02105 2.15251 A9 2.07384 -0.00345 0.00000 -0.01286 -0.01293 2.06091 A10 2.10929 0.00171 0.00000 0.00742 0.00746 2.11676 A11 2.08005 -0.00025 0.00000 -0.00005 -0.00007 2.07997 A12 2.09382 -0.00145 0.00000 -0.00734 -0.00736 2.08645 A13 2.09386 0.00045 0.00000 0.00117 0.00117 2.09503 A14 2.09249 -0.00013 0.00000 -0.00001 -0.00001 2.09248 A15 2.09683 -0.00032 0.00000 -0.00116 -0.00116 2.09567 A16 2.08722 -0.00061 0.00000 -0.00375 -0.00377 2.08345 A17 2.09769 0.00031 0.00000 0.00190 0.00191 2.09961 A18 2.09826 0.00030 0.00000 0.00183 0.00184 2.10010 A19 2.09929 0.00061 0.00000 0.00215 0.00215 2.10144 A20 2.09531 -0.00037 0.00000 -0.00149 -0.00149 2.09382 A21 2.08857 -0.00024 0.00000 -0.00067 -0.00066 2.08790 A22 2.10283 0.00128 0.00000 0.00583 0.00587 2.10870 A23 2.08779 0.00021 0.00000 0.00226 0.00224 2.09002 A24 2.09256 -0.00150 0.00000 -0.00810 -0.00812 2.08444 A25 2.13146 0.00535 0.00000 0.02120 0.02105 2.15251 A26 2.07700 -0.00188 0.00000 -0.00718 -0.00734 2.06966 A27 2.07384 -0.00345 0.00000 -0.01286 -0.01293 2.06091 A28 2.10283 0.00128 0.00000 0.00583 0.00587 2.10870 A29 2.08779 0.00021 0.00000 0.00226 0.00224 2.09002 A30 2.09256 -0.00150 0.00000 -0.00810 -0.00812 2.08444 A31 2.09929 0.00061 0.00000 0.00215 0.00215 2.10144 A32 2.08857 -0.00024 0.00000 -0.00067 -0.00066 2.08790 A33 2.09531 -0.00037 0.00000 -0.00149 -0.00149 2.09382 A34 2.08722 -0.00061 0.00000 -0.00375 -0.00377 2.08345 A35 2.09826 0.00030 0.00000 0.00183 0.00184 2.10010 A36 2.09769 0.00031 0.00000 0.00190 0.00191 2.09961 A37 2.09386 0.00045 0.00000 0.00117 0.00117 2.09503 A38 2.09683 -0.00032 0.00000 -0.00116 -0.00116 2.09567 A39 2.09249 -0.00013 0.00000 -0.00001 -0.00001 2.09248 A40 2.10929 0.00171 0.00000 0.00742 0.00746 2.11676 A41 2.08005 -0.00025 0.00000 -0.00005 -0.00007 2.07997 A42 2.09382 -0.00145 0.00000 -0.00734 -0.00736 2.08645 A43 2.07700 -0.00188 0.00000 -0.00718 -0.00734 2.06966 A44 2.13146 0.00535 0.00000 0.02120 0.02105 2.15251 A45 2.07384 -0.00345 0.00000 -0.01286 -0.01293 2.06091 A46 2.10929 0.00171 0.00000 0.00742 0.00746 2.11676 A47 2.08005 -0.00025 0.00000 -0.00005 -0.00007 2.07997 A48 2.09382 -0.00145 0.00000 -0.00734 -0.00736 2.08645 A49 2.09386 0.00045 0.00000 0.00117 0.00117 2.09503 A50 2.09249 -0.00013 0.00000 -0.00001 -0.00001 2.09248 A51 2.09683 -0.00032 0.00000 -0.00116 -0.00116 2.09567 A52 2.08722 -0.00061 0.00000 -0.00375 -0.00377 2.08345 A53 2.09769 0.00031 0.00000 0.00190 0.00191 2.09961 A54 2.09826 0.00030 0.00000 0.00183 0.00184 2.10010 A55 2.09929 0.00061 0.00000 0.00215 0.00215 2.10144 A56 2.09531 -0.00037 0.00000 -0.00149 -0.00149 2.09382 A57 2.08857 -0.00024 0.00000 -0.00067 -0.00066 2.08790 A58 2.10283 0.00128 0.00000 0.00583 0.00587 2.10870 A59 2.08779 0.00021 0.00000 0.00226 0.00224 2.09002 A60 2.09256 -0.00150 0.00000 -0.00810 -0.00812 2.08444 D1 2.74282 -0.00308 0.00000 -0.09314 -0.09372 2.64911 D2 -0.44459 -0.00258 0.00000 -0.06344 -0.06383 -0.50842 D3 -1.33868 0.00200 0.00000 0.00675 0.00713 -1.33154 D4 1.75709 0.00250 0.00000 0.03644 0.03702 1.79411 D5 0.70207 -0.00054 0.00000 -0.04319 -0.04329 0.65878 D6 -2.48534 -0.00004 0.00000 -0.01350 -0.01340 -2.49875 D7 1.75709 0.00250 0.00000 0.03644 0.03702 1.79411 D8 -1.33868 0.00200 0.00000 0.00675 0.00713 -1.33154 D9 -0.44459 -0.00258 0.00000 -0.06344 -0.06383 -0.50842 D10 2.74282 -0.00308 0.00000 -0.09314 -0.09372 2.64911 D11 -2.48534 -0.00004 0.00000 -0.01350 -0.01340 -2.49875 D12 0.70207 -0.00054 0.00000 -0.04319 -0.04329 0.65878 D13 2.74282 -0.00308 0.00000 -0.09314 -0.09372 2.64911 D14 -0.44459 -0.00258 0.00000 -0.06344 -0.06383 -0.50842 D15 -1.33868 0.00200 0.00000 0.00675 0.00713 -1.33154 D16 1.75709 0.00250 0.00000 0.03644 0.03702 1.79411 D17 0.70207 -0.00054 0.00000 -0.04319 -0.04329 0.65878 D18 -2.48534 -0.00004 0.00000 -0.01350 -0.01340 -2.49875 D19 3.09435 0.00061 0.00000 0.02308 0.02278 3.11713 D20 -0.03907 0.00047 0.00000 0.01861 0.01834 -0.02073 D21 -0.00295 -0.00011 0.00000 -0.00652 -0.00642 -0.00937 D22 -3.13637 -0.00025 0.00000 -0.01099 -0.01087 3.13595 D23 -3.08783 -0.00046 0.00000 -0.02375 -0.02390 -3.11174 D24 0.05773 -0.00039 0.00000 -0.02079 -0.02089 0.03683 D25 0.00802 0.00008 0.00000 0.00604 0.00598 0.01399 D26 -3.12961 0.00015 0.00000 0.00899 0.00899 -3.12062 D27 -0.00362 0.00006 0.00000 0.00270 0.00265 -0.00097 D28 3.13688 0.00000 0.00000 0.00076 0.00075 3.13763 D29 3.12973 0.00021 0.00000 0.00724 0.00714 3.13688 D30 -0.01295 0.00015 0.00000 0.00530 0.00525 -0.00770 D31 0.00515 0.00002 0.00000 0.00170 0.00172 0.00686 D32 3.14113 -0.00004 0.00000 -0.00115 -0.00113 3.14000 D33 -3.13536 0.00008 0.00000 0.00365 0.00362 -3.13174 D34 0.00063 0.00002 0.00000 0.00079 0.00077 0.00140 D35 -0.00010 -0.00006 0.00000 -0.00218 -0.00215 -0.00225 D36 3.13566 -0.00006 0.00000 -0.00313 -0.00314 3.13252 D37 -3.13608 0.00000 0.00000 0.00068 0.00070 -3.13538 D38 -0.00032 0.00000 0.00000 -0.00027 -0.00029 -0.00061 D39 -0.00656 -0.00001 0.00000 -0.00179 -0.00183 -0.00839 D40 3.13105 -0.00008 0.00000 -0.00473 -0.00481 3.12625 D41 3.14084 -0.00001 0.00000 -0.00084 -0.00084 3.14000 D42 -0.00473 -0.00008 0.00000 -0.00378 -0.00382 -0.00855 D43 -3.08783 -0.00046 0.00000 -0.02375 -0.02390 -3.11174 D44 0.05773 -0.00039 0.00000 -0.02079 -0.02089 0.03683 D45 0.00802 0.00008 0.00000 0.00604 0.00598 0.01399 D46 -3.12961 0.00015 0.00000 0.00899 0.00899 -3.12062 D47 3.09435 0.00061 0.00000 0.02308 0.02278 3.11713 D48 -0.03907 0.00047 0.00000 0.01861 0.01834 -0.02073 D49 -0.00295 -0.00011 0.00000 -0.00652 -0.00642 -0.00937 D50 -3.13637 -0.00025 0.00000 -0.01099 -0.01087 3.13595 D51 -0.00656 -0.00001 0.00000 -0.00179 -0.00183 -0.00839 D52 3.14084 -0.00001 0.00000 -0.00084 -0.00084 3.14000 D53 3.13105 -0.00008 0.00000 -0.00473 -0.00481 3.12625 D54 -0.00473 -0.00008 0.00000 -0.00378 -0.00382 -0.00855 D55 -0.00010 -0.00006 0.00000 -0.00218 -0.00215 -0.00225 D56 -3.13608 0.00000 0.00000 0.00068 0.00070 -3.13538 D57 3.13566 -0.00006 0.00000 -0.00313 -0.00314 3.13252 D58 -0.00032 0.00000 0.00000 -0.00027 -0.00029 -0.00061 D59 0.00515 0.00002 0.00000 0.00170 0.00172 0.00686 D60 -3.13536 0.00008 0.00000 0.00365 0.00362 -3.13174 D61 3.14113 -0.00004 0.00000 -0.00115 -0.00113 3.14000 D62 0.00063 0.00002 0.00000 0.00079 0.00077 0.00140 D63 -0.00362 0.00006 0.00000 0.00270 0.00265 -0.00097 D64 3.12973 0.00021 0.00000 0.00724 0.00714 3.13688 D65 3.13688 0.00000 0.00000 0.00076 0.00075 3.13763 D66 -0.01295 0.00015 0.00000 0.00530 0.00525 -0.00770 D67 3.09435 0.00061 0.00000 0.02308 0.02278 3.11713 D68 -0.03907 0.00047 0.00000 0.01861 0.01834 -0.02073 D69 -0.00295 -0.00011 0.00000 -0.00652 -0.00642 -0.00937 D70 -3.13637 -0.00025 0.00000 -0.01099 -0.01087 3.13595 D71 -3.08783 -0.00046 0.00000 -0.02375 -0.02390 -3.11174 D72 0.05773 -0.00039 0.00000 -0.02079 -0.02089 0.03683 D73 0.00802 0.00008 0.00000 0.00604 0.00598 0.01399 D74 -3.12961 0.00015 0.00000 0.00899 0.00899 -3.12062 D75 -0.00362 0.00006 0.00000 0.00270 0.00265 -0.00097 D76 3.13688 0.00000 0.00000 0.00076 0.00075 3.13763 D77 3.12973 0.00021 0.00000 0.00724 0.00714 3.13688 D78 -0.01295 0.00015 0.00000 0.00530 0.00525 -0.00770 D79 0.00515 0.00002 0.00000 0.00170 0.00172 0.00686 D80 3.14113 -0.00004 0.00000 -0.00115 -0.00113 3.14000 D81 -3.13536 0.00008 0.00000 0.00365 0.00362 -3.13174 D82 0.00063 0.00002 0.00000 0.00079 0.00077 0.00140 D83 -0.00010 -0.00006 0.00000 -0.00218 -0.00215 -0.00225 D84 3.13566 -0.00006 0.00000 -0.00313 -0.00314 3.13252 D85 -3.13608 0.00000 0.00000 0.00068 0.00070 -3.13538 D86 -0.00032 0.00000 0.00000 -0.00027 -0.00029 -0.00061 D87 -0.00656 -0.00001 0.00000 -0.00179 -0.00183 -0.00839 D88 3.13105 -0.00008 0.00000 -0.00473 -0.00481 3.12625 D89 3.14084 -0.00001 0.00000 -0.00084 -0.00084 3.14000 D90 -0.00473 -0.00008 0.00000 -0.00378 -0.00382 -0.00855 Item Value Threshold Converged? Maximum Force 0.009934 0.000450 NO RMS Force 0.002250 0.000300 NO Maximum Displacement 0.367455 0.001800 NO RMS Displacement 0.106280 0.001200 NO Predicted change in Energy=-2.624727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103126 0.087228 0.041429 2 6 0 -0.057889 0.052457 1.573750 3 6 0 1.187695 -0.014800 2.204705 4 6 0 1.295333 -0.020037 3.589410 5 6 0 0.150334 0.043555 4.377164 6 6 0 -1.095138 0.103662 3.765243 7 6 0 -1.198883 0.103111 2.376012 8 1 0 -2.177449 0.135948 1.916065 9 1 0 -1.993800 0.144960 4.369606 10 1 0 0.229286 0.038255 5.457746 11 1 0 2.272318 -0.076529 4.054932 12 1 0 2.085943 -0.060228 1.598170 13 6 0 -1.386224 -0.509848 -0.548844 14 6 0 -2.435559 0.265600 -1.044459 15 6 0 -3.593606 -0.331757 -1.537225 16 6 0 -3.719230 -1.714958 -1.552516 17 6 0 -2.675652 -2.500291 -1.073121 18 6 0 -1.525085 -1.900530 -0.577636 19 1 0 -0.718088 -2.520431 -0.201771 20 1 0 -2.757855 -3.580762 -1.088184 21 1 0 -4.618096 -2.178388 -1.941352 22 1 0 -4.397126 0.289016 -1.916104 23 1 0 -2.348616 1.343833 -1.053180 24 6 0 0.270083 1.450431 -0.553260 25 6 0 0.840118 1.490104 -1.829031 26 6 0 1.172999 2.695687 -2.433002 27 6 0 0.939536 3.895417 -1.768348 28 6 0 0.380251 3.872386 -0.497156 29 6 0 0.052950 2.660654 0.107249 30 1 0 -0.368647 2.660358 1.103481 31 1 0 0.202053 4.800813 0.032770 32 1 0 1.198925 4.838261 -2.234914 33 1 0 1.617312 2.699991 -3.421420 34 1 0 1.021568 0.559592 -2.356309 35 1 0 0.696521 -0.589144 -0.279815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533382 0.000000 3 C 2.521188 1.397893 0.000000 4 C 3.815150 2.428859 1.388893 0.000000 5 C 4.343356 2.811150 2.408132 1.391267 0.000000 6 C 3.853718 2.425108 2.767786 2.400119 1.388979 7 C 2.578994 1.395729 2.395622 2.776440 2.414237 8 H 2.796328 2.148648 3.380863 3.858061 3.388822 9 H 4.723462 3.401929 3.851522 3.384424 2.146544 10 H 5.426729 3.894625 3.391702 2.151867 1.083476 11 H 4.666665 3.406284 2.145591 1.083698 2.149667 12 H 2.690207 2.146930 1.084803 2.142829 3.388238 13 C 1.533382 2.566333 3.801600 4.955382 5.189684 14 C 2.578994 3.543129 4.874798 5.955997 6.010836 15 C 3.853718 4.725154 6.079748 7.090930 7.009846 16 C 4.343356 5.128617 6.409770 7.379567 7.295684 17 C 3.815150 4.513882 5.643337 6.607540 6.645521 18 C 2.521188 3.255040 4.319325 5.371712 5.580012 19 H 2.690207 3.195010 3.962489 4.967785 5.319288 20 H 4.666665 5.251285 6.255123 7.140517 7.173790 21 H 5.426729 6.174795 7.455072 8.379526 8.221837 22 H 4.723462 5.573511 6.947201 7.925295 7.768196 23 H 2.796328 3.716967 4.996518 6.057405 6.117525 24 C 1.533382 2.566333 3.255040 4.513882 5.128617 25 C 2.521188 3.801600 4.319325 5.643337 6.409770 26 C 3.815150 4.955382 5.371712 6.607540 7.379567 27 C 4.343356 5.189684 5.580012 6.645521 7.295684 28 C 3.853718 4.367204 4.802315 5.717373 6.202563 29 C 2.578994 2.994261 3.583995 4.566735 5.009077 30 H 2.796328 2.668121 3.285021 4.016615 4.223032 31 H 4.723462 4.998907 5.373911 6.089791 6.442665 32 H 5.426729 6.244150 6.577427 7.585190 8.234580 33 H 4.666665 5.896393 6.261625 7.526883 8.368189 34 H 2.690207 4.107039 4.600040 5.980175 6.809185 35 H 1.095497 2.101544 2.596914 3.956434 4.731393 6 7 8 9 10 6 C 0.000000 7 C 1.393099 0.000000 8 H 2.142871 1.081768 0.000000 9 H 1.083768 2.146639 2.460421 0.000000 10 H 2.150104 3.397199 4.283156 2.477407 0.000000 11 H 3.384694 3.860088 4.941693 4.283438 2.480936 12 H 3.852576 3.379615 4.279726 4.936320 4.284063 13 C 4.367204 2.994261 2.668121 4.998907 6.244150 14 C 4.995617 3.640796 2.974582 5.433397 7.030773 15 C 5.877763 4.608387 3.761577 6.138183 7.980040 16 C 6.202563 5.009077 4.223032 6.442665 8.234580 17 C 5.717373 4.566735 4.016615 6.089791 7.585190 18 C 4.802315 3.583995 3.285021 5.373911 6.577427 19 H 4.771292 3.709327 3.697474 5.443275 6.282876 20 H 6.316277 5.291688 4.814178 6.652237 8.054160 21 H 7.084081 5.961198 5.117868 7.218938 9.119061 22 H 6.573825 5.355892 4.431243 6.731038 8.708630 23 H 5.130929 3.823694 3.210094 5.565052 7.123362 24 C 4.725154 3.543129 3.716967 5.573511 6.174795 25 C 6.079748 4.874798 4.996518 6.947201 7.455072 26 C 7.090930 5.955997 6.057405 7.925295 8.379526 27 C 7.009846 6.010836 6.117525 7.768196 8.221837 28 C 5.877763 4.995617 5.130929 6.573825 7.084081 29 C 4.608387 3.640796 3.823694 5.355892 5.961198 30 H 3.761577 2.974582 3.210094 4.431243 5.117868 31 H 6.138183 5.433397 5.565052 6.731038 7.218938 32 H 7.980040 7.030773 7.123362 8.708630 9.119061 33 H 8.108417 6.948738 7.033014 8.959263 9.372889 34 H 6.493205 5.247250 5.354098 7.382566 7.871401 35 H 4.478004 3.335445 3.688815 5.421609 5.790643 11 12 13 14 15 11 H 0.000000 12 H 2.463875 0.000000 13 C 5.896393 4.107039 0.000000 14 C 6.948738 5.247250 1.395729 0.000000 15 C 8.108417 6.493205 2.425108 1.393099 0.000000 16 C 8.368189 6.809185 2.811150 2.414237 1.388979 17 C 7.526883 5.980175 2.428859 2.776440 2.400119 18 C 6.261625 4.600040 1.397893 2.395622 2.767786 19 H 5.747583 4.141857 2.146930 3.379615 3.852576 20 H 8.002121 6.563005 3.406284 3.860088 3.384694 21 H 9.372889 7.871401 3.894625 3.397199 2.150104 22 H 8.959263 7.382566 3.401929 2.146639 1.083768 23 H 7.033014 5.354098 2.148648 1.081768 2.142871 24 C 5.251285 3.195010 2.566333 2.994261 4.367204 25 C 6.255123 3.962489 3.255040 3.583995 4.802315 26 C 7.140517 4.967785 4.513882 4.566735 5.717373 27 C 7.173790 5.319288 5.128617 5.009077 6.202563 28 C 6.316277 4.771292 4.725154 4.608387 5.877763 29 C 5.291688 3.709327 3.543129 3.640796 4.995617 30 H 4.814178 3.697474 3.716967 3.823694 5.130929 31 H 6.652237 5.443275 5.573511 5.355892 6.573825 32 H 8.054160 6.282876 6.174795 5.961198 7.084081 33 H 8.002121 5.747583 5.251285 5.291688 6.316277 34 H 6.563005 4.141857 3.195010 3.709327 4.771292 35 H 4.640684 2.395220 2.101544 3.335445 4.478004 16 17 18 19 20 16 C 0.000000 17 C 1.391267 0.000000 18 C 2.408132 1.388893 0.000000 19 H 3.388238 2.142829 1.084803 0.000000 20 H 2.149667 1.083698 2.145591 2.463875 0.000000 21 H 1.083476 2.151867 3.391702 4.284063 2.480936 22 H 2.146544 3.384424 3.851522 4.936320 4.283438 23 H 3.388822 3.858061 3.380863 4.279726 4.941693 24 C 5.189684 4.955382 3.801600 4.107039 5.896393 25 C 5.580012 5.371712 4.319325 4.600040 6.261625 26 C 6.645521 6.607540 5.643337 5.980175 7.526883 27 C 7.295684 7.379567 6.409770 6.809185 8.368189 28 C 7.009846 7.090930 6.079748 6.493205 8.108417 29 C 6.010836 5.955997 4.874798 5.247250 6.948738 30 H 6.117525 6.057405 4.996518 5.354098 7.033014 31 H 7.768196 7.925295 6.947201 7.382566 8.959263 32 H 8.221837 8.379526 7.455072 7.871401 9.372889 33 H 7.173790 7.140517 6.255123 6.563005 8.002121 34 H 5.319288 4.967785 3.962489 4.141857 5.747583 35 H 4.731393 3.956434 2.596914 2.395220 4.640684 21 22 23 24 25 21 H 0.000000 22 H 2.477407 0.000000 23 H 4.283156 2.460421 0.000000 24 C 6.244150 4.998907 2.668121 0.000000 25 C 6.577427 5.373911 3.285021 1.397893 0.000000 26 C 7.585190 6.089791 4.016615 2.428859 1.388893 27 C 8.234580 6.442665 4.223032 2.811150 2.408132 28 C 7.980040 6.138183 3.761577 2.425108 2.767786 29 C 7.030773 5.433397 2.974582 1.395729 2.395622 30 H 7.123362 5.565052 3.210094 2.148648 3.380863 31 H 8.708630 6.731038 4.431243 3.401929 3.851522 32 H 9.119061 7.218938 5.117868 3.894625 3.391702 33 H 8.054160 6.652237 4.814178 3.406284 2.145591 34 H 6.282876 5.443275 3.697474 2.146930 1.084803 35 H 5.790643 5.421609 3.688815 2.101544 2.596914 26 27 28 29 30 26 C 0.000000 27 C 1.391267 0.000000 28 C 2.400119 1.388979 0.000000 29 C 2.776440 2.414237 1.393099 0.000000 30 H 3.858061 3.388822 2.142871 1.081768 0.000000 31 H 3.384424 2.146544 1.083768 2.146639 2.460421 32 H 2.151867 1.083476 2.150104 3.397199 4.283156 33 H 1.083698 2.149667 3.384694 3.860088 4.941693 34 H 2.142829 3.388238 3.852576 3.379615 4.279726 35 H 3.956434 4.731393 4.478004 3.335445 3.688815 31 32 33 34 35 31 H 0.000000 32 H 2.477407 0.000000 33 H 4.283438 2.480936 0.000000 34 H 4.936320 4.284063 2.463875 0.000000 35 H 5.421609 5.790643 4.640684 2.395220 0.000000 Stoichiometry C19H16 Framework group C3[C3(CH),X(C18H15)] Deg. of freedom 33 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.691900 2 6 0 0.000000 1.481673 0.297050 3 6 0 0.751437 2.377856 1.062755 4 6 0 0.814524 3.726895 0.738506 5 6 0 0.122763 4.210376 -0.367539 6 6 0 -0.634098 3.333759 -1.134330 7 6 0 -0.699084 1.982359 -0.802338 8 1 0 -1.304776 1.316230 -1.402032 9 1 0 -1.183586 3.701542 -1.993021 10 1 0 0.167810 5.262217 -0.623507 11 1 0 1.401116 4.402445 1.350015 12 1 0 1.297509 2.008680 1.924331 13 6 0 -1.283166 -0.740837 0.297050 14 6 0 -1.367231 -1.596604 -0.802338 15 6 0 -2.570071 -2.216024 -1.134330 16 6 0 -3.707674 -1.998872 -0.367539 17 6 0 -3.634848 -1.158049 0.738506 18 6 0 -2.435002 -0.538165 1.062755 19 1 0 -2.388323 0.119335 1.924331 20 1 0 -4.513187 -0.987820 1.350015 21 1 0 -4.641119 -2.485781 -0.623507 22 1 0 -2.613837 -2.875787 -1.993021 23 1 0 -0.487501 -1.788084 -1.402032 24 6 0 1.283166 -0.740837 0.297050 25 6 0 1.683565 -1.839692 1.062755 26 6 0 2.820324 -2.568846 0.738506 27 6 0 3.584911 -2.211504 -0.367539 28 6 0 3.204169 -1.117735 -1.134330 29 6 0 2.066315 -0.385755 -0.802338 30 1 0 1.792277 0.471854 -1.402032 31 1 0 3.797423 -0.825756 -1.993021 32 1 0 4.473309 -2.776437 -0.623507 33 1 0 3.112071 -3.414625 1.350015 34 1 0 1.090814 -2.128016 1.924331 35 1 0 0.000000 0.000000 1.787397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3848852 0.3848852 0.2235328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 647 symmetry adapted cartesian basis functions of A symmetry. There are 609 symmetry adapted basis functions of A symmetry. 609 basis functions, 926 primitive gaussians, 647 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1279.8597646188 Hartrees. NAtoms= 35 NActive= 35 NUniq= 13 SFac= 4.00D+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= 609 RedAO= T EigKep= 1.20D-06 NBF= 609 NBsUse= 606 1.00D-06 EigRej= 9.05D-07 NBFU= 606 Initial guess from the checkpoint file: "/scratch/webmo-13362/124475/Gau-29682.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001321 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 441573 trying DSYEV. 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. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 910 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 910 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 276791 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. SCF Done: E(RB3LYP) = -733.863675241 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644813 -0.001391247 -0.000660775 2 6 -0.001069083 0.001577673 -0.000766822 3 6 0.000489367 0.000026036 -0.000602727 4 6 0.000244545 -0.000042318 -0.000177025 5 6 -0.000163163 -0.000099820 0.000340362 6 6 -0.000397313 -0.000226835 -0.000107143 7 6 0.000952811 0.000550570 -0.001261806 8 1 -0.000958668 0.000117841 -0.000538457 9 1 -0.000188295 -0.000000457 -0.000127126 10 1 -0.000012155 0.000028634 0.000053553 11 1 0.000170782 0.000013129 -0.000155735 12 1 0.000327102 0.000064274 0.000113477 13 6 -0.000329537 0.001383973 0.001481901 14 6 0.001132538 -0.000391580 0.001169253 15 6 0.000068543 0.000391834 -0.000250119 16 6 -0.000297962 0.000021845 -0.000251344 17 6 0.000242525 -0.000166626 0.000079675 18 6 0.000651233 -0.000235898 0.000351689 19 1 -0.000026362 -0.000340495 0.000085860 20 1 0.000178833 -0.000101725 0.000106127 21 1 -0.000061551 -0.000005950 0.000003412 22 1 0.000052642 0.000220913 0.000006529 23 1 0.000124207 0.001094140 0.000101478 24 6 -0.001950880 -0.000128510 0.000630524 25 6 -0.000006540 -0.000749369 -0.000204551 26 6 0.000074710 -0.000266231 -0.000128336 27 6 0.000116716 0.000369290 0.000049343 28 6 0.000069177 0.000054576 0.000461549 29 6 -0.000496461 -0.001502933 -0.000545755 30 1 -0.000511466 -0.000073543 0.000977682 31 1 -0.000083073 -0.000035448 0.000208467 32 1 -0.000018826 0.000055583 -0.000019792 33 1 0.000005624 -0.000211878 -0.000093103 34 1 0.000062344 -0.000030889 -0.000345200 35 1 -0.000037173 0.000031442 0.000014934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950880 RMS 0.000566746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003289650 RMS 0.000742587 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= -1.55D-03 DEPred=-2.62D-03 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 5.0454D-01 7.9880D-01 Trust test= 5.90D-01 RLast= 2.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.00547 0.00548 0.01460 0.01460 Eigenvalues --- 0.01461 0.02085 0.02099 0.02099 0.02116 Eigenvalues --- 0.02116 0.02116 0.02122 0.02124 0.02124 Eigenvalues --- 0.02130 0.02130 0.02130 0.02134 0.02134 Eigenvalues --- 0.02134 0.02140 0.02140 0.02140 0.02143 Eigenvalues --- 0.02143 0.02143 0.02151 0.02151 0.02151 Eigenvalues --- 0.05325 0.06585 0.06585 0.15917 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.19862 0.19862 Eigenvalues --- 0.21989 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22011 0.23469 0.23469 0.23686 0.24997 Eigenvalues --- 0.24997 0.26100 0.30704 0.30704 0.32905 Eigenvalues --- 0.33809 0.34954 0.35035 0.35035 0.35203 Eigenvalues --- 0.35203 0.35214 0.35281 0.35281 0.35285 Eigenvalues --- 0.35289 0.35289 0.35317 0.35328 0.35328 Eigenvalues --- 0.35640 0.41761 0.41792 0.41792 0.41960 Eigenvalues --- 0.41960 0.42526 0.44356 0.45767 0.45767 Eigenvalues --- 0.45933 0.45966 0.45966 0.46215 0.46215 Eigenvalues --- 0.46224 0.46290 0.46477 0.46477 RFO step: Lambda=-1.54180151D-04 EMin= 5.47379057D-03 Quartic linear search produced a step of -0.25317. Iteration 1 RMS(Cart)= 0.02890440 RMS(Int)= 0.00015211 Iteration 2 RMS(Cart)= 0.00052163 RMS(Int)= 0.00004610 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004610 ClnCor: largest displacement from symmetrization is 7.76D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89767 -0.00329 -0.00807 0.00113 -0.00694 2.89073 R2 2.89767 -0.00329 -0.00807 0.00113 -0.00694 2.89073 R3 2.89767 -0.00329 -0.00807 0.00113 -0.00694 2.89073 R4 2.07019 -0.00005 0.00145 -0.00175 -0.00030 2.06989 R5 2.64164 0.00014 0.00128 -0.00126 0.00002 2.64165 R6 2.63755 -0.00120 0.00135 -0.00357 -0.00223 2.63531 R7 2.62463 0.00002 0.00243 -0.00267 -0.00023 2.62439 R8 2.04998 0.00020 0.00157 -0.00134 0.00023 2.05021 R9 2.62911 0.00091 0.00291 -0.00173 0.00119 2.63031 R10 2.04789 0.00008 0.00106 -0.00102 0.00004 2.04793 R11 2.62479 0.00060 0.00302 -0.00241 0.00061 2.62540 R12 2.04747 0.00005 0.00101 -0.00103 -0.00002 2.04745 R13 2.63258 -0.00022 0.00200 -0.00268 -0.00068 2.63190 R14 2.04802 0.00009 0.00106 -0.00101 0.00005 2.04807 R15 2.04424 0.00110 0.00234 -0.00031 0.00203 2.04627 R16 2.63755 -0.00120 0.00135 -0.00357 -0.00223 2.63531 R17 2.64164 0.00014 0.00128 -0.00126 0.00002 2.64165 R18 2.63258 -0.00022 0.00200 -0.00268 -0.00068 2.63190 R19 2.04424 0.00110 0.00234 -0.00031 0.00203 2.04627 R20 2.62479 0.00060 0.00302 -0.00241 0.00061 2.62540 R21 2.04802 0.00009 0.00106 -0.00101 0.00005 2.04807 R22 2.62911 0.00091 0.00291 -0.00173 0.00119 2.63031 R23 2.04747 0.00005 0.00101 -0.00103 -0.00002 2.04745 R24 2.62463 0.00002 0.00243 -0.00267 -0.00023 2.62439 R25 2.04789 0.00008 0.00106 -0.00102 0.00004 2.04793 R26 2.04998 0.00020 0.00157 -0.00134 0.00023 2.05021 R27 2.64164 0.00014 0.00128 -0.00126 0.00002 2.64165 R28 2.63755 -0.00120 0.00135 -0.00357 -0.00223 2.63531 R29 2.62463 0.00002 0.00243 -0.00267 -0.00023 2.62439 R30 2.04998 0.00020 0.00157 -0.00134 0.00023 2.05021 R31 2.62911 0.00091 0.00291 -0.00173 0.00119 2.63031 R32 2.04789 0.00008 0.00106 -0.00102 0.00004 2.04793 R33 2.62479 0.00060 0.00302 -0.00241 0.00061 2.62540 R34 2.04747 0.00005 0.00101 -0.00103 -0.00002 2.04745 R35 2.63258 -0.00022 0.00200 -0.00268 -0.00068 2.63190 R36 2.04802 0.00009 0.00106 -0.00101 0.00005 2.04807 R37 2.04424 0.00110 0.00234 -0.00031 0.00203 2.04627 A1 1.98290 -0.00066 -0.00810 -0.00314 -0.01095 1.97195 A2 1.98290 -0.00066 -0.00810 -0.00314 -0.01095 1.97195 A3 1.83123 0.00081 0.00941 0.00386 0.01318 1.84441 A4 1.98290 -0.00066 -0.00810 -0.00314 -0.01095 1.97195 A5 1.83123 0.00081 0.00941 0.00386 0.01318 1.84441 A6 1.83123 0.00081 0.00941 0.00386 0.01318 1.84441 A7 2.06966 0.00144 0.00186 0.00224 0.00414 2.07380 A8 2.15251 -0.00275 -0.00533 -0.00216 -0.00745 2.14506 A9 2.06091 0.00131 0.00327 0.00003 0.00331 2.06422 A10 2.11676 -0.00087 -0.00189 -0.00067 -0.00257 2.11418 A11 2.07997 0.00072 0.00002 0.00269 0.00271 2.08269 A12 2.08645 0.00015 0.00186 -0.00201 -0.00014 2.08632 A13 2.09503 -0.00007 -0.00030 0.00054 0.00024 2.09527 A14 2.09248 -0.00018 0.00000 -0.00111 -0.00111 2.09137 A15 2.09567 0.00025 0.00029 0.00057 0.00087 2.09654 A16 2.08345 0.00009 0.00095 -0.00039 0.00057 2.08402 A17 2.09961 -0.00002 -0.00048 0.00031 -0.00018 2.09943 A18 2.10010 -0.00007 -0.00047 0.00009 -0.00038 2.09971 A19 2.10144 -0.00024 -0.00054 -0.00015 -0.00070 2.10075 A20 2.09382 0.00034 0.00038 0.00098 0.00136 2.09518 A21 2.08790 -0.00010 0.00017 -0.00082 -0.00065 2.08725 A22 2.10870 -0.00022 -0.00149 0.00071 -0.00079 2.10791 A23 2.09002 0.00003 -0.00057 0.00073 0.00017 2.09019 A24 2.08444 0.00019 0.00206 -0.00147 0.00059 2.08503 A25 2.15251 -0.00275 -0.00533 -0.00216 -0.00745 2.14506 A26 2.06966 0.00144 0.00186 0.00224 0.00414 2.07380 A27 2.06091 0.00131 0.00327 0.00003 0.00331 2.06422 A28 2.10870 -0.00022 -0.00149 0.00071 -0.00079 2.10791 A29 2.09002 0.00003 -0.00057 0.00073 0.00017 2.09019 A30 2.08444 0.00019 0.00206 -0.00147 0.00059 2.08503 A31 2.10144 -0.00024 -0.00054 -0.00015 -0.00070 2.10075 A32 2.08790 -0.00010 0.00017 -0.00082 -0.00065 2.08725 A33 2.09382 0.00034 0.00038 0.00098 0.00136 2.09518 A34 2.08345 0.00009 0.00095 -0.00039 0.00057 2.08402 A35 2.10010 -0.00007 -0.00047 0.00009 -0.00038 2.09971 A36 2.09961 -0.00002 -0.00048 0.00031 -0.00018 2.09943 A37 2.09503 -0.00007 -0.00030 0.00054 0.00024 2.09527 A38 2.09567 0.00025 0.00029 0.00057 0.00087 2.09654 A39 2.09248 -0.00018 0.00000 -0.00111 -0.00111 2.09137 A40 2.11676 -0.00087 -0.00189 -0.00067 -0.00257 2.11418 A41 2.07997 0.00072 0.00002 0.00269 0.00271 2.08269 A42 2.08645 0.00015 0.00186 -0.00201 -0.00014 2.08632 A43 2.06966 0.00144 0.00186 0.00224 0.00414 2.07380 A44 2.15251 -0.00275 -0.00533 -0.00216 -0.00745 2.14506 A45 2.06091 0.00131 0.00327 0.00003 0.00331 2.06422 A46 2.11676 -0.00087 -0.00189 -0.00067 -0.00257 2.11418 A47 2.07997 0.00072 0.00002 0.00269 0.00271 2.08269 A48 2.08645 0.00015 0.00186 -0.00201 -0.00014 2.08632 A49 2.09503 -0.00007 -0.00030 0.00054 0.00024 2.09527 A50 2.09248 -0.00018 0.00000 -0.00111 -0.00111 2.09137 A51 2.09567 0.00025 0.00029 0.00057 0.00087 2.09654 A52 2.08345 0.00009 0.00095 -0.00039 0.00057 2.08402 A53 2.09961 -0.00002 -0.00048 0.00031 -0.00018 2.09943 A54 2.10010 -0.00007 -0.00047 0.00009 -0.00038 2.09971 A55 2.10144 -0.00024 -0.00054 -0.00015 -0.00070 2.10075 A56 2.09382 0.00034 0.00038 0.00098 0.00136 2.09518 A57 2.08790 -0.00010 0.00017 -0.00082 -0.00065 2.08725 A58 2.10870 -0.00022 -0.00149 0.00071 -0.00079 2.10791 A59 2.09002 0.00003 -0.00057 0.00073 0.00017 2.09019 A60 2.08444 0.00019 0.00206 -0.00147 0.00059 2.08503 D1 2.64911 0.00103 0.02373 -0.01550 0.00832 2.65743 D2 -0.50842 0.00105 0.01616 -0.00755 0.00865 -0.49978 D3 -1.33154 -0.00124 -0.00181 -0.02626 -0.02810 -1.35964 D4 1.79411 -0.00121 -0.00937 -0.01831 -0.02777 1.76634 D5 0.65878 -0.00010 0.01096 -0.02088 -0.00989 0.64889 D6 -2.49875 -0.00008 0.00339 -0.01293 -0.00956 -2.50831 D7 1.79411 -0.00121 -0.00937 -0.01831 -0.02777 1.76634 D8 -1.33154 -0.00124 -0.00181 -0.02626 -0.02810 -1.35964 D9 -0.50842 0.00105 0.01616 -0.00755 0.00865 -0.49978 D10 2.64911 0.00103 0.02373 -0.01550 0.00832 2.65743 D11 -2.49875 -0.00008 0.00339 -0.01293 -0.00956 -2.50831 D12 0.65878 -0.00010 0.01096 -0.02088 -0.00989 0.64889 D13 2.64911 0.00103 0.02373 -0.01550 0.00832 2.65743 D14 -0.50842 0.00105 0.01616 -0.00755 0.00865 -0.49978 D15 -1.33154 -0.00124 -0.00181 -0.02626 -0.02810 -1.35964 D16 1.79411 -0.00121 -0.00937 -0.01831 -0.02777 1.76634 D17 0.65878 -0.00010 0.01096 -0.02088 -0.00989 0.64889 D18 -2.49875 -0.00008 0.00339 -0.01293 -0.00956 -2.50831 D19 3.11713 0.00013 -0.00577 0.01114 0.00545 3.12258 D20 -0.02073 0.00009 -0.00464 0.00830 0.00372 -0.01701 D21 -0.00937 0.00015 0.00163 0.00363 0.00523 -0.00413 D22 3.13595 0.00010 0.00275 0.00079 0.00351 3.13946 D23 -3.11174 -0.00023 0.00605 -0.01381 -0.00772 -3.11946 D24 0.03683 -0.00010 0.00529 -0.00858 -0.00327 0.03356 D25 0.01399 -0.00021 -0.00151 -0.00589 -0.00739 0.00661 D26 -3.12062 -0.00008 -0.00228 -0.00065 -0.00293 -3.12356 D27 -0.00097 -0.00001 -0.00067 0.00045 -0.00021 -0.00118 D28 3.13763 -0.00003 -0.00019 -0.00093 -0.00111 3.13652 D29 3.13688 0.00004 -0.00181 0.00331 0.00152 3.13840 D30 -0.00770 0.00001 -0.00133 0.00193 0.00062 -0.00708 D31 0.00686 -0.00008 -0.00043 -0.00234 -0.00278 0.00409 D32 3.14000 -0.00002 0.00029 -0.00094 -0.00066 3.13933 D33 -3.13174 -0.00006 -0.00092 -0.00096 -0.00187 -3.13360 D34 0.00140 0.00001 -0.00020 0.00044 0.00025 0.00165 D35 -0.00225 0.00002 0.00054 0.00009 0.00062 -0.00163 D36 3.13252 0.00005 0.00079 0.00102 0.00182 3.13434 D37 -3.13538 -0.00004 -0.00018 -0.00131 -0.00149 -3.13688 D38 -0.00061 -0.00001 0.00007 -0.00038 -0.00030 -0.00091 D39 -0.00839 0.00013 0.00046 0.00412 0.00458 -0.00381 D40 3.12625 0.00000 0.00122 -0.00109 0.00014 3.12639 D41 3.14000 0.00010 0.00021 0.00318 0.00339 -3.13980 D42 -0.00855 -0.00003 0.00097 -0.00203 -0.00106 -0.00960 D43 -3.11174 -0.00023 0.00605 -0.01381 -0.00772 -3.11946 D44 0.03683 -0.00010 0.00529 -0.00858 -0.00327 0.03356 D45 0.01399 -0.00021 -0.00151 -0.00589 -0.00739 0.00661 D46 -3.12062 -0.00008 -0.00228 -0.00065 -0.00293 -3.12356 D47 3.11713 0.00013 -0.00577 0.01114 0.00545 3.12258 D48 -0.02073 0.00009 -0.00464 0.00830 0.00372 -0.01701 D49 -0.00937 0.00015 0.00163 0.00363 0.00523 -0.00413 D50 3.13595 0.00010 0.00275 0.00079 0.00351 3.13946 D51 -0.00839 0.00013 0.00046 0.00412 0.00458 -0.00381 D52 3.14000 0.00010 0.00021 0.00318 0.00339 -3.13980 D53 3.12625 0.00000 0.00122 -0.00109 0.00014 3.12639 D54 -0.00855 -0.00003 0.00097 -0.00203 -0.00106 -0.00960 D55 -0.00225 0.00002 0.00054 0.00009 0.00062 -0.00163 D56 -3.13538 -0.00004 -0.00018 -0.00131 -0.00149 -3.13688 D57 3.13252 0.00005 0.00079 0.00102 0.00182 3.13434 D58 -0.00061 -0.00001 0.00007 -0.00038 -0.00030 -0.00091 D59 0.00686 -0.00008 -0.00043 -0.00234 -0.00278 0.00409 D60 -3.13174 -0.00006 -0.00092 -0.00096 -0.00187 -3.13360 D61 3.14000 -0.00002 0.00029 -0.00094 -0.00066 3.13933 D62 0.00140 0.00001 -0.00020 0.00044 0.00025 0.00165 D63 -0.00097 -0.00001 -0.00067 0.00045 -0.00021 -0.00118 D64 3.13688 0.00004 -0.00181 0.00331 0.00152 3.13840 D65 3.13763 -0.00003 -0.00019 -0.00093 -0.00111 3.13652 D66 -0.00770 0.00001 -0.00133 0.00193 0.00062 -0.00708 D67 3.11713 0.00013 -0.00577 0.01114 0.00545 3.12258 D68 -0.02073 0.00009 -0.00464 0.00830 0.00372 -0.01701 D69 -0.00937 0.00015 0.00163 0.00363 0.00523 -0.00413 D70 3.13595 0.00010 0.00275 0.00079 0.00351 3.13946 D71 -3.11174 -0.00023 0.00605 -0.01381 -0.00772 -3.11946 D72 0.03683 -0.00010 0.00529 -0.00858 -0.00327 0.03356 D73 0.01399 -0.00021 -0.00151 -0.00589 -0.00739 0.00661 D74 -3.12062 -0.00008 -0.00228 -0.00065 -0.00293 -3.12356 D75 -0.00097 -0.00001 -0.00067 0.00045 -0.00021 -0.00118 D76 3.13763 -0.00003 -0.00019 -0.00093 -0.00111 3.13652 D77 3.13688 0.00004 -0.00181 0.00331 0.00152 3.13840 D78 -0.00770 0.00001 -0.00133 0.00193 0.00062 -0.00708 D79 0.00686 -0.00008 -0.00043 -0.00234 -0.00278 0.00409 D80 3.14000 -0.00002 0.00029 -0.00094 -0.00066 3.13933 D81 -3.13174 -0.00006 -0.00092 -0.00096 -0.00187 -3.13360 D82 0.00140 0.00001 -0.00020 0.00044 0.00025 0.00165 D83 -0.00225 0.00002 0.00054 0.00009 0.00062 -0.00163 D84 3.13252 0.00005 0.00079 0.00102 0.00182 3.13434 D85 -3.13538 -0.00004 -0.00018 -0.00131 -0.00149 -3.13688 D86 -0.00061 -0.00001 0.00007 -0.00038 -0.00030 -0.00091 D87 -0.00839 0.00013 0.00046 0.00412 0.00458 -0.00381 D88 3.12625 0.00000 0.00122 -0.00109 0.00014 3.12639 D89 3.14000 0.00010 0.00021 0.00318 0.00339 -3.13980 D90 -0.00855 -0.00003 0.00097 -0.00203 -0.00106 -0.00960 Item Value Threshold Converged? Maximum Force 0.003290 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.089842 0.001800 NO RMS Displacement 0.029233 0.001200 NO Predicted change in Energy=-2.611410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073759 0.062388 0.029631 2 6 0 -0.038266 0.047523 1.558857 3 6 0 1.200198 -0.021282 2.203529 4 6 0 1.289623 -0.015049 3.589402 5 6 0 0.134444 0.062044 4.362058 6 6 0 -1.103122 0.127396 3.734109 7 6 0 -1.188621 0.117921 2.344027 8 1 0 -2.161469 0.155137 1.869975 9 1 0 -2.009635 0.180902 4.325698 10 1 0 0.199592 0.065076 5.443558 11 1 0 2.260561 -0.073999 4.067160 12 1 0 2.106141 -0.078627 1.609360 13 6 0 -1.365525 -0.523081 -0.543586 14 6 0 -2.411367 0.268652 -1.017016 15 6 0 -3.579369 -0.311402 -1.505930 16 6 0 -3.718861 -1.693407 -1.533597 17 6 0 -2.679459 -2.494619 -1.069829 18 6 0 -1.517603 -1.912199 -0.580386 19 1 0 -0.713854 -2.544570 -0.218236 20 1 0 -2.772905 -3.574055 -1.092945 21 1 0 -4.626159 -2.143732 -1.918193 22 1 0 -4.379459 0.322155 -1.870715 23 1 0 -2.312491 1.346968 -1.015324 24 6 0 0.277362 1.428336 -0.562748 25 6 0 0.849636 1.483299 -1.836957 26 6 0 1.166649 2.698448 -2.429912 27 6 0 0.914360 3.889800 -1.755812 28 6 0 0.349139 3.849324 -0.487330 29 6 0 0.035416 2.628480 0.104995 30 1 0 -0.391557 2.613337 1.099986 31 1 0 0.154511 4.770396 0.049653 32 1 0 1.162067 4.839897 -2.213909 33 1 0 1.614053 2.716186 -3.416807 34 1 0 1.047112 0.559859 -2.371110 35 1 0 0.725773 -0.613887 -0.291567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529710 0.000000 3 C 2.521071 1.397902 0.000000 4 C 3.812712 2.426998 1.388769 0.000000 5 C 4.337427 2.808554 2.408738 1.391897 0.000000 6 C 3.845383 2.423225 2.769488 2.401345 1.389302 7 C 2.569519 1.394548 2.396992 2.776749 2.413726 8 H 2.784600 2.148573 3.382777 3.859460 3.389744 9 H 4.713581 3.399926 3.853246 3.386094 2.147679 10 H 5.420824 3.892016 3.392117 2.152320 1.083465 11 H 4.665757 3.404550 2.144824 1.083720 2.150778 12 H 2.695810 2.148708 1.084923 2.142735 3.388912 13 C 1.529710 2.550975 3.792279 4.938573 5.163102 14 C 2.569519 3.509363 4.847615 5.915818 5.954686 15 C 3.845383 4.696931 6.057105 7.053887 6.954506 16 C 4.337427 5.112816 6.399942 7.358459 7.258672 17 C 3.812712 4.510918 5.646593 6.603812 6.630232 18 C 2.521071 3.256579 4.325759 5.372786 5.572670 19 H 2.695810 3.214564 3.986919 4.991043 5.337896 20 H 4.665757 5.256057 6.266936 7.148080 7.171538 21 H 5.420824 6.159565 7.445792 8.358312 8.183541 22 H 4.713581 5.539255 6.917368 7.878139 7.700028 23 H 2.784600 3.672474 4.957026 6.002818 6.046053 24 C 1.529710 2.550975 3.256579 4.510918 5.112816 25 C 2.521071 3.792279 4.325759 5.646593 6.399942 26 C 3.812712 4.938573 5.372786 6.603812 7.358459 27 C 4.337427 5.163102 5.572670 6.630232 7.258672 28 C 3.845383 4.334819 4.790263 5.695405 6.156796 29 C 2.569519 2.963188 3.575165 4.549987 4.971819 30 H 2.784600 2.630358 3.269971 3.991487 4.174552 31 H 4.713581 4.961894 5.356569 6.059603 6.384812 32 H 5.420824 6.216222 6.568583 7.567377 8.193121 33 H 4.665757 5.882955 6.265237 7.526744 8.351314 34 H 2.695810 4.109158 4.613945 5.993083 6.812954 35 H 1.095338 2.108384 2.608019 3.967172 4.739491 6 7 8 9 10 6 C 0.000000 7 C 1.392742 0.000000 8 H 2.143797 1.082840 0.000000 9 H 1.083792 2.145938 2.460547 0.000000 10 H 2.150154 3.396619 4.284066 2.478652 0.000000 11 H 3.386125 3.860424 4.943124 4.285603 2.482218 12 H 3.854397 3.381393 4.281945 4.938163 4.284467 13 C 4.334819 2.963188 2.630358 4.961894 6.216222 14 C 4.929975 3.579726 2.900009 5.358515 6.971196 15 C 5.812259 4.552160 3.691183 6.059233 7.919449 16 C 6.156796 4.971819 4.174552 6.384812 8.193121 17 C 5.695405 4.549987 3.991487 6.059603 7.567377 18 C 4.790263 3.575165 3.269971 5.356569 6.568583 19 H 4.786644 3.725513 3.707375 5.454776 6.300837 20 H 6.307882 5.287100 4.802044 6.636564 8.050149 21 H 7.036926 5.924378 5.070475 7.157953 9.075356 22 H 6.495103 5.290294 4.352026 6.635627 8.633214 23 H 5.050450 3.749517 3.125415 5.475212 7.047763 24 C 4.696931 3.509363 3.672474 5.539255 6.159565 25 C 6.057105 4.847615 4.957026 6.917368 7.445792 26 C 7.053887 5.915818 6.002818 7.878139 8.358312 27 C 6.954506 5.954686 6.046053 7.700028 8.183541 28 C 5.812259 4.929975 5.050450 6.495103 7.036926 29 C 4.552160 3.579726 3.749517 5.290294 5.924378 30 H 3.691183 2.900009 3.125415 4.352026 5.070475 31 H 6.059233 5.358515 5.475212 6.635627 7.157953 32 H 7.919449 6.971196 7.047763 8.633214 9.075356 33 H 8.075920 6.913260 6.983094 8.916567 9.356023 34 H 6.487237 5.237015 5.333441 7.371197 7.876049 35 H 4.483349 3.338682 3.687793 5.425244 5.799096 11 12 13 14 15 11 H 0.000000 12 H 2.462651 0.000000 13 C 5.882955 4.109158 0.000000 14 C 6.913260 5.237015 1.394548 0.000000 15 C 8.075920 6.487237 2.423225 1.392742 0.000000 16 C 8.351314 6.812954 2.808554 2.413726 1.389302 17 C 7.526744 5.993083 2.426998 2.776749 2.401345 18 C 6.265237 4.613945 1.397902 2.396992 2.769488 19 H 5.771957 4.168135 2.148708 3.381393 3.854397 20 H 8.013293 6.582216 3.404550 3.860424 3.386125 21 H 9.356023 7.876049 3.892016 3.396619 2.150154 22 H 8.916567 7.371197 3.399926 2.145938 1.083792 23 H 6.983094 5.333441 2.148573 1.082840 2.143797 24 C 5.256057 3.214564 2.550975 2.963188 4.334819 25 C 6.266936 3.986919 3.256579 3.575165 4.790263 26 C 7.148080 4.991043 4.510918 4.549987 5.695405 27 C 7.171538 5.337896 5.112816 4.971819 6.156796 28 C 6.307882 4.786644 4.696931 4.552160 5.812259 29 C 5.287100 3.725513 3.509363 3.579726 4.929975 30 H 4.802044 3.707375 3.672474 3.749517 5.050450 31 H 6.636564 5.454776 5.539255 5.290294 6.495103 32 H 8.050149 6.300837 6.159565 5.924378 7.036926 33 H 8.013293 5.771957 5.256057 5.287100 6.307882 34 H 6.582216 4.168135 3.214564 3.725513 4.786644 35 H 4.652478 2.409448 2.108384 3.338682 4.483349 16 17 18 19 20 16 C 0.000000 17 C 1.391897 0.000000 18 C 2.408738 1.388769 0.000000 19 H 3.388912 2.142735 1.084923 0.000000 20 H 2.150778 1.083720 2.144824 2.462651 0.000000 21 H 1.083465 2.152320 3.392117 4.284467 2.482218 22 H 2.147679 3.386094 3.853246 4.938163 4.285603 23 H 3.389744 3.859460 3.382777 4.281945 4.943124 24 C 5.163102 4.938573 3.792279 4.109158 5.882955 25 C 5.572670 5.372786 4.325759 4.613945 6.265237 26 C 6.630232 6.603812 5.646593 5.993083 7.526744 27 C 7.258672 7.358459 6.399942 6.812954 8.351314 28 C 6.954506 7.053887 6.057105 6.487237 8.075920 29 C 5.954686 5.915818 4.847615 5.237015 6.913260 30 H 6.046053 6.002818 4.957026 5.333441 6.983094 31 H 7.700028 7.878139 6.917368 7.371197 8.916567 32 H 8.183541 8.358312 7.445792 7.876049 9.356023 33 H 7.171538 7.148080 6.266936 6.582216 8.013293 34 H 5.337896 4.991043 3.986919 4.168135 5.771957 35 H 4.739491 3.967172 2.608019 2.409448 4.652478 21 22 23 24 25 21 H 0.000000 22 H 2.478652 0.000000 23 H 4.284066 2.460547 0.000000 24 C 6.216222 4.961894 2.630358 0.000000 25 C 6.568583 5.356569 3.269971 1.397902 0.000000 26 C 7.567377 6.059603 3.991487 2.426998 1.388769 27 C 8.193121 6.384812 4.174552 2.808554 2.408738 28 C 7.919449 6.059233 3.691183 2.423225 2.769488 29 C 6.971196 5.358515 2.900009 1.394548 2.396992 30 H 7.047763 5.475212 3.125415 2.148573 3.382777 31 H 8.633214 6.635627 4.352026 3.399926 3.853246 32 H 9.075356 7.157953 5.070475 3.892016 3.392117 33 H 8.050149 6.636564 4.802044 3.404550 2.144824 34 H 6.300837 5.454776 3.707375 2.148708 1.084923 35 H 5.799096 5.425244 3.687793 2.108384 2.608019 26 27 28 29 30 26 C 0.000000 27 C 1.391897 0.000000 28 C 2.401345 1.389302 0.000000 29 C 2.776749 2.413726 1.392742 0.000000 30 H 3.859460 3.389744 2.143797 1.082840 0.000000 31 H 3.386094 2.147679 1.083792 2.145938 2.460547 32 H 2.152320 1.083465 2.150154 3.396619 4.284066 33 H 1.083720 2.150778 3.386125 3.860424 4.943124 34 H 2.142735 3.388912 3.854397 3.381393 4.281945 35 H 3.967172 4.739491 4.483349 3.338682 3.687793 31 32 33 34 35 31 H 0.000000 32 H 2.478652 0.000000 33 H 4.285603 2.482218 0.000000 34 H 4.938163 4.284467 2.462651 0.000000 35 H 5.425244 5.799096 4.652478 2.409448 0.000000 Stoichiometry C19H16 Framework group C3[C3(CH),X(C18H15)] Deg. of freedom 33 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.729921 2 6 0 0.000000 1.472806 0.316575 3 6 0 0.740123 2.385291 1.074016 4 6 0 0.792073 3.729530 0.729049 5 6 0 0.101281 4.189572 -0.388335 6 6 0 -0.641031 3.293913 -1.147893 7 6 0 -0.692901 1.947144 -0.796823 8 1 0 -1.287407 1.264380 -1.390910 9 1 0 -1.188359 3.642112 -2.016107 10 1 0 0.137434 5.237856 -0.659792 11 1 0 1.368696 4.419385 1.334073 12 1 0 1.284167 2.035198 1.944941 13 6 0 -1.275487 -0.736403 0.316575 14 6 0 -1.339825 -1.573641 -0.796823 15 6 0 -2.532097 -2.202105 -1.147893 16 6 0 -3.678917 -2.007074 -0.388335 17 6 0 -3.625905 -1.178810 0.729049 18 6 0 -2.435785 -0.551680 1.074016 19 1 0 -2.404617 0.094522 1.944941 20 1 0 -4.511647 -1.024367 1.334073 21 1 0 -4.604834 -2.499907 -0.659792 22 1 0 -2.559982 -2.850206 -2.016107 23 1 0 -0.451282 -1.747117 -1.390910 24 6 0 1.275487 -0.736403 0.316575 25 6 0 1.695661 -1.833611 1.074016 26 6 0 2.833831 -2.550721 0.729049 27 6 0 3.577635 -2.182498 -0.388335 28 6 0 3.173128 -1.091808 -1.147893 29 6 0 2.032726 -0.373502 -0.796823 30 1 0 1.738688 0.482737 -1.390910 31 1 0 3.748342 -0.791907 -2.016107 32 1 0 4.467400 -2.737949 -0.659792 33 1 0 3.142951 -3.395018 1.334073 34 1 0 1.120450 -2.129720 1.944941 35 1 0 0.000000 0.000000 1.825259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3874327 0.3874327 0.2259350 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 647 symmetry adapted cartesian basis functions of A symmetry. There are 609 symmetry adapted basis functions of A symmetry. 609 basis functions, 926 primitive gaussians, 647 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1282.9355324555 Hartrees. NAtoms= 35 NActive= 35 NUniq= 13 SFac= 4.00D+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= 609 RedAO= T EigKep= 1.15D-06 NBF= 609 NBsUse= 606 1.00D-06 EigRej= 9.00D-07 NBFU= 606 Initial guess from the checkpoint file: "/scratch/webmo-13362/124475/Gau-29682.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002577 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 441573 trying DSYEV. 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. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. SCF Done: E(RB3LYP) = -733.863947477 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192825 0.000163099 0.000077464 2 6 0.000192050 0.000155936 -0.000157235 3 6 0.000003737 -0.000181958 -0.000278302 4 6 0.000075100 -0.000026403 0.000072201 5 6 0.000018587 0.000012468 0.000214355 6 6 -0.000112771 0.000108630 0.000202576 7 6 0.000071951 -0.000044596 -0.000343069 8 1 -0.000143625 0.000033147 -0.000025079 9 1 -0.000071758 0.000014225 0.000013472 10 1 0.000016686 -0.000037056 0.000061667 11 1 0.000087499 0.000029801 0.000012182 12 1 0.000092940 0.000030130 0.000005458 13 6 0.000126208 -0.000110709 0.000240285 14 6 0.000333939 0.000053588 0.000102351 15 6 -0.000252949 0.000039629 -0.000001078 16 6 -0.000183138 -0.000093680 -0.000064290 17 6 -0.000028173 -0.000097770 -0.000034606 18 6 0.000316076 0.000083809 -0.000060387 19 1 0.000010422 -0.000086236 0.000045058 20 1 0.000003178 -0.000083624 0.000041104 21 1 -0.000032140 -0.000040413 -0.000052803 22 1 -0.000039004 0.000062896 -0.000007472 23 1 -0.000035504 0.000144989 0.000008579 24 6 -0.000121139 -0.000211957 -0.000162239 25 6 0.000110881 -0.000266149 0.000165665 26 6 0.000062449 0.000031658 -0.000081536 27 6 0.000039757 0.000186768 -0.000099930 28 6 -0.000091491 0.000238467 -0.000017822 29 6 -0.000010285 -0.000343609 0.000081791 30 1 -0.000079159 0.000040333 0.000120262 31 1 -0.000031822 0.000043482 0.000051281 32 1 0.000052627 0.000046027 -0.000023797 33 1 0.000001070 -0.000023781 -0.000090144 34 1 0.000000956 -0.000032130 -0.000092425 35 1 -0.000190330 0.000160989 0.000076462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343609 RMS 0.000124493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318451 RMS 0.000090351 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= -2.72D-04 DEPred=-2.61D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 8.4853D-01 2.6615D-01 Trust test= 1.04D+00 RLast= 8.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00530 0.00547 0.00547 0.01462 0.01462 Eigenvalues --- 0.01468 0.02085 0.02099 0.02099 0.02116 Eigenvalues --- 0.02116 0.02116 0.02124 0.02124 0.02126 Eigenvalues --- 0.02130 0.02130 0.02131 0.02134 0.02134 Eigenvalues --- 0.02139 0.02140 0.02140 0.02142 0.02143 Eigenvalues --- 0.02143 0.02148 0.02151 0.02151 0.02156 Eigenvalues --- 0.05499 0.06530 0.06530 0.15861 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.19532 0.19532 Eigenvalues --- 0.21960 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22012 0.23471 0.23471 0.23669 0.24997 Eigenvalues --- 0.24997 0.25936 0.30704 0.30704 0.31994 Eigenvalues --- 0.33797 0.34959 0.35035 0.35035 0.35190 Eigenvalues --- 0.35203 0.35203 0.35281 0.35281 0.35285 Eigenvalues --- 0.35289 0.35289 0.35314 0.35328 0.35328 Eigenvalues --- 0.35371 0.41801 0.41801 0.41817 0.41951 Eigenvalues --- 0.41951 0.42188 0.44997 0.45767 0.45767 Eigenvalues --- 0.45792 0.45966 0.45966 0.46215 0.46215 Eigenvalues --- 0.46244 0.46477 0.46477 0.46504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.27258200D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03017 -0.03017 Iteration 1 RMS(Cart)= 0.01795470 RMS(Int)= 0.00008218 Iteration 2 RMS(Cart)= 0.00014003 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000133 ClnCor: largest displacement from symmetrization is 3.10D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89073 -0.00022 -0.00021 -0.00071 -0.00092 2.88982 R2 2.89073 -0.00022 -0.00021 -0.00071 -0.00092 2.88982 R3 2.89073 -0.00022 -0.00021 -0.00071 -0.00092 2.88982 R4 2.06989 -0.00026 -0.00001 -0.00081 -0.00082 2.06907 R5 2.64165 0.00007 0.00000 0.00013 0.00013 2.64178 R6 2.63531 0.00004 -0.00007 0.00007 0.00000 2.63531 R7 2.62439 0.00026 -0.00001 0.00056 0.00056 2.62495 R8 2.05021 0.00007 0.00001 0.00020 0.00021 2.05042 R9 2.63031 0.00024 0.00004 0.00054 0.00058 2.63088 R10 2.04793 0.00008 0.00000 0.00023 0.00023 2.04816 R11 2.62540 0.00022 0.00002 0.00051 0.00052 2.62593 R12 2.04745 0.00006 0.00000 0.00018 0.00018 2.04763 R13 2.63190 0.00032 -0.00002 0.00072 0.00070 2.63260 R14 2.04807 0.00007 0.00000 0.00021 0.00021 2.04828 R15 2.04627 0.00014 0.00006 0.00042 0.00048 2.04675 R16 2.63531 0.00004 -0.00007 0.00007 0.00000 2.63531 R17 2.64165 0.00007 0.00000 0.00013 0.00013 2.64178 R18 2.63190 0.00032 -0.00002 0.00072 0.00070 2.63260 R19 2.04627 0.00014 0.00006 0.00042 0.00048 2.04675 R20 2.62540 0.00022 0.00002 0.00051 0.00052 2.62593 R21 2.04807 0.00007 0.00000 0.00021 0.00021 2.04828 R22 2.63031 0.00024 0.00004 0.00054 0.00058 2.63088 R23 2.04745 0.00006 0.00000 0.00018 0.00018 2.04763 R24 2.62439 0.00026 -0.00001 0.00056 0.00056 2.62495 R25 2.04793 0.00008 0.00000 0.00023 0.00023 2.04816 R26 2.05021 0.00007 0.00001 0.00020 0.00021 2.05042 R27 2.64165 0.00007 0.00000 0.00013 0.00013 2.64178 R28 2.63531 0.00004 -0.00007 0.00007 0.00000 2.63531 R29 2.62439 0.00026 -0.00001 0.00056 0.00056 2.62495 R30 2.05021 0.00007 0.00001 0.00020 0.00021 2.05042 R31 2.63031 0.00024 0.00004 0.00054 0.00058 2.63088 R32 2.04793 0.00008 0.00000 0.00023 0.00023 2.04816 R33 2.62540 0.00022 0.00002 0.00051 0.00052 2.62593 R34 2.04745 0.00006 0.00000 0.00018 0.00018 2.04763 R35 2.63190 0.00032 -0.00002 0.00072 0.00070 2.63260 R36 2.04807 0.00007 0.00000 0.00021 0.00021 2.04828 R37 2.04627 0.00014 0.00006 0.00042 0.00048 2.04675 A1 1.97195 0.00003 -0.00033 0.00062 0.00028 1.97223 A2 1.97195 0.00003 -0.00033 0.00062 0.00028 1.97223 A3 1.84441 -0.00003 0.00040 -0.00073 -0.00033 1.84408 A4 1.97195 0.00003 -0.00033 0.00062 0.00028 1.97223 A5 1.84441 -0.00003 0.00040 -0.00073 -0.00033 1.84408 A6 1.84441 -0.00003 0.00040 -0.00073 -0.00033 1.84408 A7 2.07380 0.00008 0.00012 0.00036 0.00048 2.07428 A8 2.14506 -0.00015 -0.00022 -0.00057 -0.00079 2.14427 A9 2.06422 0.00007 0.00010 0.00024 0.00034 2.06456 A10 2.11418 -0.00004 -0.00008 -0.00024 -0.00032 2.11387 A11 2.08269 0.00008 0.00008 0.00050 0.00058 2.08326 A12 2.08632 -0.00004 0.00000 -0.00026 -0.00026 2.08605 A13 2.09527 0.00004 0.00001 0.00024 0.00025 2.09552 A14 2.09137 -0.00004 -0.00003 -0.00026 -0.00030 2.09107 A15 2.09654 0.00000 0.00003 0.00003 0.00005 2.09659 A16 2.08402 -0.00006 0.00002 -0.00020 -0.00018 2.08384 A17 2.09943 0.00002 -0.00001 0.00005 0.00004 2.09947 A18 2.09971 0.00004 -0.00001 0.00015 0.00014 2.09986 A19 2.10075 -0.00003 -0.00002 -0.00009 -0.00011 2.10063 A20 2.09518 0.00005 0.00004 0.00027 0.00031 2.09549 A21 2.08725 -0.00002 -0.00002 -0.00018 -0.00020 2.08704 A22 2.10791 0.00001 -0.00002 0.00004 0.00002 2.10793 A23 2.09019 0.00003 0.00000 0.00026 0.00026 2.09045 A24 2.08503 -0.00005 0.00002 -0.00029 -0.00027 2.08476 A25 2.14506 -0.00015 -0.00022 -0.00057 -0.00079 2.14427 A26 2.07380 0.00008 0.00012 0.00036 0.00048 2.07428 A27 2.06422 0.00007 0.00010 0.00024 0.00034 2.06456 A28 2.10791 0.00001 -0.00002 0.00004 0.00002 2.10793 A29 2.09019 0.00003 0.00000 0.00026 0.00026 2.09045 A30 2.08503 -0.00005 0.00002 -0.00029 -0.00027 2.08476 A31 2.10075 -0.00003 -0.00002 -0.00009 -0.00011 2.10063 A32 2.08725 -0.00002 -0.00002 -0.00018 -0.00020 2.08704 A33 2.09518 0.00005 0.00004 0.00027 0.00031 2.09549 A34 2.08402 -0.00006 0.00002 -0.00020 -0.00018 2.08384 A35 2.09971 0.00004 -0.00001 0.00015 0.00014 2.09986 A36 2.09943 0.00002 -0.00001 0.00005 0.00004 2.09947 A37 2.09527 0.00004 0.00001 0.00024 0.00025 2.09552 A38 2.09654 0.00000 0.00003 0.00003 0.00005 2.09659 A39 2.09137 -0.00004 -0.00003 -0.00026 -0.00030 2.09107 A40 2.11418 -0.00004 -0.00008 -0.00024 -0.00032 2.11387 A41 2.08269 0.00008 0.00008 0.00050 0.00058 2.08326 A42 2.08632 -0.00004 0.00000 -0.00026 -0.00026 2.08605 A43 2.07380 0.00008 0.00012 0.00036 0.00048 2.07428 A44 2.14506 -0.00015 -0.00022 -0.00057 -0.00079 2.14427 A45 2.06422 0.00007 0.00010 0.00024 0.00034 2.06456 A46 2.11418 -0.00004 -0.00008 -0.00024 -0.00032 2.11387 A47 2.08269 0.00008 0.00008 0.00050 0.00058 2.08326 A48 2.08632 -0.00004 0.00000 -0.00026 -0.00026 2.08605 A49 2.09527 0.00004 0.00001 0.00024 0.00025 2.09552 A50 2.09137 -0.00004 -0.00003 -0.00026 -0.00030 2.09107 A51 2.09654 0.00000 0.00003 0.00003 0.00005 2.09659 A52 2.08402 -0.00006 0.00002 -0.00020 -0.00018 2.08384 A53 2.09943 0.00002 -0.00001 0.00005 0.00004 2.09947 A54 2.09971 0.00004 -0.00001 0.00015 0.00014 2.09986 A55 2.10075 -0.00003 -0.00002 -0.00009 -0.00011 2.10063 A56 2.09518 0.00005 0.00004 0.00027 0.00031 2.09549 A57 2.08725 -0.00002 -0.00002 -0.00018 -0.00020 2.08704 A58 2.10791 0.00001 -0.00002 0.00004 0.00002 2.10793 A59 2.09019 0.00003 0.00000 0.00026 0.00026 2.09045 A60 2.08503 -0.00005 0.00002 -0.00029 -0.00027 2.08476 D1 2.65743 -0.00014 0.00025 -0.01737 -0.01712 2.64031 D2 -0.49978 -0.00010 0.00026 -0.01490 -0.01464 -0.51442 D3 -1.35964 -0.00006 -0.00085 -0.01537 -0.01622 -1.37586 D4 1.76634 -0.00002 -0.00084 -0.01290 -0.01374 1.75260 D5 0.64889 -0.00010 -0.00030 -0.01637 -0.01667 0.63222 D6 -2.50831 -0.00006 -0.00029 -0.01390 -0.01419 -2.52250 D7 1.76634 -0.00002 -0.00084 -0.01290 -0.01374 1.75260 D8 -1.35964 -0.00006 -0.00085 -0.01537 -0.01622 -1.37586 D9 -0.49978 -0.00010 0.00026 -0.01490 -0.01464 -0.51442 D10 2.65743 -0.00014 0.00025 -0.01737 -0.01712 2.64031 D11 -2.50831 -0.00006 -0.00029 -0.01390 -0.01419 -2.52250 D12 0.64889 -0.00010 -0.00030 -0.01637 -0.01667 0.63222 D13 2.65743 -0.00014 0.00025 -0.01737 -0.01712 2.64031 D14 -0.49978 -0.00010 0.00026 -0.01490 -0.01464 -0.51442 D15 -1.35964 -0.00006 -0.00085 -0.01537 -0.01622 -1.37586 D16 1.76634 -0.00002 -0.00084 -0.01290 -0.01374 1.75260 D17 0.64889 -0.00010 -0.00030 -0.01637 -0.01667 0.63222 D18 -2.50831 -0.00006 -0.00029 -0.01390 -0.01419 -2.52250 D19 3.12258 0.00003 0.00016 0.00190 0.00206 3.12464 D20 -0.01701 0.00004 0.00011 0.00231 0.00242 -0.01459 D21 -0.00413 0.00000 0.00016 -0.00045 -0.00029 -0.00443 D22 3.13946 0.00000 0.00011 -0.00004 0.00006 3.13953 D23 -3.11946 -0.00001 -0.00023 -0.00101 -0.00124 -3.12070 D24 0.03356 -0.00004 -0.00010 -0.00231 -0.00241 0.03116 D25 0.00661 0.00002 -0.00022 0.00145 0.00123 0.00783 D26 -3.12356 0.00000 -0.00009 0.00015 0.00006 -3.12350 D27 -0.00118 0.00000 -0.00001 -0.00008 -0.00008 -0.00126 D28 3.13652 0.00001 -0.00003 0.00036 0.00033 3.13685 D29 3.13840 -0.00001 0.00005 -0.00049 -0.00044 3.13797 D30 -0.00708 0.00000 0.00002 -0.00004 -0.00003 -0.00711 D31 0.00409 -0.00001 -0.00008 -0.00038 -0.00047 0.00362 D32 3.13933 -0.00001 -0.00002 -0.00072 -0.00074 3.13859 D33 -3.13360 -0.00002 -0.00006 -0.00082 -0.00088 -3.13448 D34 0.00165 -0.00002 0.00001 -0.00116 -0.00116 0.00049 D35 -0.00163 0.00003 0.00002 0.00138 0.00140 -0.00023 D36 3.13434 0.00000 0.00005 0.00004 0.00010 3.13444 D37 -3.13688 0.00003 -0.00005 0.00172 0.00167 -3.13520 D38 -0.00091 0.00001 -0.00001 0.00038 0.00037 -0.00054 D39 -0.00381 -0.00004 0.00014 -0.00194 -0.00180 -0.00560 D40 3.12639 -0.00001 0.00000 -0.00064 -0.00063 3.12576 D41 -3.13980 -0.00001 0.00010 -0.00061 -0.00051 -3.14030 D42 -0.00960 0.00001 -0.00003 0.00069 0.00066 -0.00894 D43 -3.11946 -0.00001 -0.00023 -0.00101 -0.00124 -3.12070 D44 0.03356 -0.00004 -0.00010 -0.00231 -0.00241 0.03116 D45 0.00661 0.00002 -0.00022 0.00145 0.00123 0.00783 D46 -3.12356 0.00000 -0.00009 0.00015 0.00006 -3.12350 D47 3.12258 0.00003 0.00016 0.00190 0.00206 3.12464 D48 -0.01701 0.00004 0.00011 0.00231 0.00242 -0.01459 D49 -0.00413 0.00000 0.00016 -0.00045 -0.00029 -0.00443 D50 3.13946 0.00000 0.00011 -0.00004 0.00006 3.13953 D51 -0.00381 -0.00004 0.00014 -0.00194 -0.00180 -0.00560 D52 -3.13980 -0.00001 0.00010 -0.00061 -0.00051 -3.14030 D53 3.12639 -0.00001 0.00000 -0.00064 -0.00063 3.12576 D54 -0.00960 0.00001 -0.00003 0.00069 0.00066 -0.00894 D55 -0.00163 0.00003 0.00002 0.00138 0.00140 -0.00023 D56 -3.13688 0.00003 -0.00005 0.00172 0.00167 -3.13520 D57 3.13434 0.00000 0.00005 0.00004 0.00010 3.13444 D58 -0.00091 0.00001 -0.00001 0.00038 0.00037 -0.00054 D59 0.00409 -0.00001 -0.00008 -0.00038 -0.00047 0.00362 D60 -3.13360 -0.00002 -0.00006 -0.00082 -0.00088 -3.13448 D61 3.13933 -0.00001 -0.00002 -0.00072 -0.00074 3.13859 D62 0.00165 -0.00002 0.00001 -0.00116 -0.00116 0.00049 D63 -0.00118 0.00000 -0.00001 -0.00008 -0.00008 -0.00126 D64 3.13840 -0.00001 0.00005 -0.00049 -0.00044 3.13797 D65 3.13652 0.00001 -0.00003 0.00036 0.00033 3.13685 D66 -0.00708 0.00000 0.00002 -0.00004 -0.00003 -0.00711 D67 3.12258 0.00003 0.00016 0.00190 0.00206 3.12464 D68 -0.01701 0.00004 0.00011 0.00231 0.00242 -0.01459 D69 -0.00413 0.00000 0.00016 -0.00045 -0.00029 -0.00443 D70 3.13946 0.00000 0.00011 -0.00004 0.00006 3.13953 D71 -3.11946 -0.00001 -0.00023 -0.00101 -0.00124 -3.12070 D72 0.03356 -0.00004 -0.00010 -0.00231 -0.00241 0.03116 D73 0.00661 0.00002 -0.00022 0.00145 0.00123 0.00783 D74 -3.12356 0.00000 -0.00009 0.00015 0.00006 -3.12350 D75 -0.00118 0.00000 -0.00001 -0.00008 -0.00008 -0.00126 D76 3.13652 0.00001 -0.00003 0.00036 0.00033 3.13685 D77 3.13840 -0.00001 0.00005 -0.00049 -0.00044 3.13797 D78 -0.00708 0.00000 0.00002 -0.00004 -0.00003 -0.00711 D79 0.00409 -0.00001 -0.00008 -0.00038 -0.00047 0.00362 D80 3.13933 -0.00001 -0.00002 -0.00072 -0.00074 3.13859 D81 -3.13360 -0.00002 -0.00006 -0.00082 -0.00088 -3.13448 D82 0.00165 -0.00002 0.00001 -0.00116 -0.00116 0.00049 D83 -0.00163 0.00003 0.00002 0.00138 0.00140 -0.00023 D84 3.13434 0.00000 0.00005 0.00004 0.00010 3.13444 D85 -3.13688 0.00003 -0.00005 0.00172 0.00167 -3.13520 D86 -0.00091 0.00001 -0.00001 0.00038 0.00037 -0.00054 D87 -0.00381 -0.00004 0.00014 -0.00194 -0.00180 -0.00560 D88 3.12639 -0.00001 0.00000 -0.00064 -0.00063 3.12576 D89 -3.13980 -0.00001 0.00010 -0.00061 -0.00051 -3.14030 D90 -0.00960 0.00001 -0.00003 0.00069 0.00066 -0.00894 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.066379 0.001800 NO RMS Displacement 0.017962 0.001200 NO Predicted change in Energy=-1.454320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075578 0.063927 0.030362 2 6 0 -0.037841 0.050965 1.559066 3 6 0 1.200159 -0.036703 2.202488 4 6 0 1.290669 -0.032039 3.588593 5 6 0 0.137281 0.062519 4.362534 6 6 0 -1.099835 0.147375 3.735418 7 6 0 -1.186488 0.138290 2.345035 8 1 0 -2.159338 0.190264 1.871793 9 1 0 -2.005242 0.214693 4.327492 10 1 0 0.203406 0.063686 5.444074 11 1 0 2.261216 -0.105466 4.065415 12 1 0 2.104982 -0.107344 1.607842 13 6 0 -1.367029 -0.523304 -0.540462 14 6 0 -2.420188 0.267768 -0.998526 15 6 0 -3.587937 -0.313496 -1.487658 16 6 0 -3.718620 -1.696182 -1.532739 17 6 0 -2.671283 -2.496520 -1.084660 18 6 0 -1.510215 -1.912894 -0.593945 19 1 0 -0.700782 -2.545007 -0.243872 20 1 0 -2.757935 -3.576294 -1.120596 21 1 0 -4.624872 -2.147565 -1.918826 22 1 0 -4.393942 0.319848 -1.839904 23 1 0 -2.328235 1.346853 -0.983799 24 6 0 0.274332 1.428593 -0.564429 25 6 0 0.863742 1.481268 -1.830978 26 6 0 1.182590 2.696055 -2.424380 27 6 0 0.914870 3.889067 -1.758588 28 6 0 0.331822 3.850553 -0.497832 29 6 0 0.017326 2.629953 0.095451 30 1 0 -0.423197 2.616603 1.084823 31 1 0 0.124783 4.772590 0.033043 32 1 0 1.164611 4.838654 -2.216863 33 1 0 1.643140 2.712073 -3.405374 34 1 0 1.073146 0.556914 -2.359201 35 1 0 0.723636 -0.612080 -0.290708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529224 0.000000 3 C 2.521064 1.397971 0.000000 4 C 3.812722 2.427099 1.389064 0.000000 5 C 4.337398 2.808956 2.409430 1.392203 0.000000 6 C 3.844932 2.423558 2.770150 2.401720 1.389580 7 C 2.568533 1.394547 2.397296 2.777005 2.414210 8 H 2.783682 2.148942 3.383356 3.859970 3.390364 9 H 4.712925 3.400243 3.854016 3.386721 2.148206 10 H 5.420895 3.892512 3.392856 2.152699 1.083560 11 H 4.665935 3.404691 2.145010 1.083842 2.151185 12 H 2.696779 2.149217 1.085034 2.142930 3.389547 13 C 1.529224 2.550401 3.788273 4.934957 5.161929 14 C 2.568533 3.501979 4.842119 5.907792 5.943378 15 C 3.844932 4.692392 6.051418 7.046158 6.945746 16 C 4.337398 5.114676 6.395325 7.354617 7.260526 17 C 3.812722 4.518183 5.643059 6.603789 6.641433 18 C 2.521064 3.264978 4.322761 5.373657 5.584190 19 H 2.696779 3.229418 3.986207 4.996866 5.359152 20 H 4.665935 5.266546 6.264033 7.150482 7.189433 21 H 5.420895 6.161990 7.441234 8.354684 8.186455 22 H 4.712925 5.531809 6.911008 7.868113 7.685599 23 H 2.783682 3.659425 4.951386 5.992043 6.025908 24 C 1.529224 2.550401 3.264978 4.518183 5.114676 25 C 2.521064 3.788273 4.322761 5.643059 6.395325 26 C 3.812722 4.934957 5.373657 6.603789 7.354617 27 C 4.337398 5.161929 5.584190 6.641433 7.260526 28 C 3.844932 4.336398 4.812120 5.717760 6.165242 29 C 2.568533 2.965871 3.598577 4.572707 4.981376 30 H 2.783682 2.637405 3.305223 4.027594 4.192955 31 H 4.712925 4.964769 5.384442 6.089801 6.397610 32 H 5.420895 6.214941 6.580352 7.579107 8.194836 33 H 4.665935 5.878168 6.261000 7.521300 8.344348 34 H 2.696779 4.104034 4.601905 5.980839 6.804557 35 H 1.094904 2.107402 2.602722 3.963200 4.738308 6 7 8 9 10 6 C 0.000000 7 C 1.393110 0.000000 8 H 2.144174 1.083096 0.000000 9 H 1.083903 2.146237 2.460650 0.000000 10 H 2.150569 3.397266 4.284831 2.479453 0.000000 11 H 3.386664 3.860802 4.943757 4.286473 2.482719 12 H 3.855167 3.381947 4.282834 4.939043 4.285081 13 C 4.336398 2.965871 2.637405 4.964769 6.214941 14 C 4.916101 3.566256 2.883190 5.342421 6.959310 15 C 5.803755 4.545394 3.685184 6.049783 7.909833 16 C 6.165242 4.981376 4.192955 6.397610 8.194836 17 C 5.717760 4.572707 4.027594 6.089801 7.579107 18 C 4.812120 3.598577 3.305223 5.384442 6.580352 19 H 4.821090 3.760110 3.753016 5.496811 6.322623 20 H 6.340022 5.317723 4.847646 6.679805 8.069318 21 H 7.047205 5.935329 5.090490 7.173508 9.078226 22 H 6.478047 5.275835 4.334390 6.614659 8.617283 23 H 5.021825 3.720933 3.085552 5.440214 7.026612 24 C 4.692392 3.501979 3.659425 5.531809 6.161990 25 C 6.051418 4.842119 4.951386 6.911008 7.441234 26 C 7.046158 5.907792 5.992043 7.868113 8.354684 27 C 6.945746 5.943378 6.025908 7.685599 8.186455 28 C 5.803755 4.916101 5.021825 6.478047 7.047205 29 C 4.545394 3.566256 3.720933 5.275835 5.935329 30 H 3.685184 2.883190 3.085552 4.334390 5.090490 31 H 6.049783 5.342421 5.440214 6.614659 7.173508 32 H 7.909833 6.959310 7.026612 8.617283 9.078226 33 H 8.067992 6.906399 6.976163 8.907571 9.348771 34 H 6.483360 5.235554 5.337106 7.369224 7.867072 35 H 4.484586 3.340475 3.692115 5.427532 5.797847 11 12 13 14 15 11 H 0.000000 12 H 2.462535 0.000000 13 C 5.878168 4.104034 0.000000 14 C 6.906399 5.235554 1.394547 0.000000 15 C 8.067992 6.483360 2.423558 1.393110 0.000000 16 C 8.344348 6.804557 2.808956 2.414210 1.389580 17 C 7.521300 5.980839 2.427099 2.777005 2.401720 18 C 6.261000 4.601905 1.397971 2.397296 2.770150 19 H 5.770160 4.152512 2.149217 3.381947 3.855167 20 H 8.008323 6.567035 3.404691 3.860802 3.386664 21 H 9.348771 7.867072 3.892512 3.397266 2.150569 22 H 8.907571 7.369224 3.400243 2.146237 1.083903 23 H 6.976163 5.337106 2.148942 1.083096 2.144174 24 C 5.266546 3.229418 2.550401 2.965871 4.336398 25 C 6.264033 3.986207 3.264978 3.598577 4.812120 26 C 7.150482 4.996866 4.518183 4.572707 5.717760 27 C 7.189433 5.359152 5.114676 4.981376 6.165242 28 C 6.340022 4.821090 4.692392 4.545394 5.803755 29 C 5.317723 3.760110 3.501979 3.566256 4.916101 30 H 4.847646 3.753016 3.659425 3.720933 5.021825 31 H 6.679805 5.496811 5.531809 5.275835 6.478047 32 H 8.069318 6.322623 6.161990 5.935329 7.047205 33 H 8.008323 5.770160 5.266546 5.317723 6.340022 34 H 6.567035 4.152512 3.229418 3.760110 4.821090 35 H 4.647216 2.401534 2.107402 3.340475 4.484586 16 17 18 19 20 16 C 0.000000 17 C 1.392203 0.000000 18 C 2.409430 1.389064 0.000000 19 H 3.389547 2.142930 1.085034 0.000000 20 H 2.151185 1.083842 2.145010 2.462535 0.000000 21 H 1.083560 2.152699 3.392856 4.285081 2.482719 22 H 2.148206 3.386721 3.854016 4.939043 4.286473 23 H 3.390364 3.859970 3.383356 4.282834 4.943757 24 C 5.161929 4.934957 3.788273 4.104034 5.878168 25 C 5.584190 5.373657 4.322761 4.601905 6.261000 26 C 6.641433 6.603789 5.643059 5.980839 7.521300 27 C 7.260526 7.354617 6.395325 6.804557 8.344348 28 C 6.945746 7.046158 6.051418 6.483360 8.067992 29 C 5.943378 5.907792 4.842119 5.235554 6.906399 30 H 6.025908 5.992043 4.951386 5.337106 6.976163 31 H 7.685599 7.868113 6.911008 7.369224 8.907571 32 H 8.186455 8.354684 7.441234 7.867072 9.348771 33 H 7.189433 7.150482 6.264033 6.567035 8.008323 34 H 5.359152 4.996866 3.986207 4.152512 5.770160 35 H 4.738308 3.963200 2.602722 2.401534 4.647216 21 22 23 24 25 21 H 0.000000 22 H 2.479453 0.000000 23 H 4.284831 2.460650 0.000000 24 C 6.214941 4.964769 2.637405 0.000000 25 C 6.580352 5.384442 3.305223 1.397971 0.000000 26 C 7.579107 6.089801 4.027594 2.427099 1.389064 27 C 8.194836 6.397610 4.192955 2.808956 2.409430 28 C 7.909833 6.049783 3.685184 2.423558 2.770150 29 C 6.959310 5.342421 2.883190 1.394547 2.397296 30 H 7.026612 5.440214 3.085552 2.148942 3.383356 31 H 8.617283 6.614659 4.334390 3.400243 3.854016 32 H 9.078226 7.173508 5.090490 3.892512 3.392856 33 H 8.069318 6.679805 4.847646 3.404691 2.145010 34 H 6.322623 5.496811 3.753016 2.149217 1.085034 35 H 5.797847 5.427532 3.692115 2.107402 2.602722 26 27 28 29 30 26 C 0.000000 27 C 1.392203 0.000000 28 C 2.401720 1.389580 0.000000 29 C 2.777005 2.414210 1.393110 0.000000 30 H 3.859970 3.390364 2.144174 1.083096 0.000000 31 H 3.386721 2.148206 1.083903 2.146237 2.460650 32 H 2.152699 1.083560 2.150569 3.397266 4.284831 33 H 1.083842 2.151185 3.386664 3.860802 4.943757 34 H 2.142930 3.389547 3.855167 3.381947 4.282834 35 H 3.963200 4.738308 4.484586 3.340475 3.692115 31 32 33 34 35 31 H 0.000000 32 H 2.479453 0.000000 33 H 4.286473 2.482719 0.000000 34 H 4.939043 4.285081 2.462535 0.000000 35 H 5.427532 5.797847 4.647216 2.401534 0.000000 Stoichiometry C19H16 Framework group C3[C3(CH),X(C18H15)] Deg. of freedom 33 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.727592 2 6 0 0.000000 1.472474 0.314862 3 6 0 0.723599 2.388547 1.083978 4 6 0 0.772392 3.733642 0.740703 5 6 0 0.095201 4.190786 -0.386534 6 6 0 -0.630134 3.291017 -1.158050 7 6 0 -0.679788 1.943523 -0.807975 8 1 0 -1.261661 1.257678 -1.411413 9 1 0 -1.166870 3.636342 -2.034126 10 1 0 0.128486 5.239741 -0.656138 11 1 0 1.336330 4.426282 1.354655 12 1 0 1.257441 2.041232 1.962433 13 6 0 -1.275200 -0.736237 0.314862 14 6 0 -1.343246 -1.560475 -0.807975 15 6 0 -2.535037 -2.191221 -1.158050 16 6 0 -3.676927 -2.012947 -0.386534 17 6 0 -3.619625 -1.197910 0.740703 18 6 0 -2.430342 -0.567619 1.083978 19 1 0 -2.396479 0.068359 1.962433 20 1 0 -4.501437 -1.055845 1.354655 21 1 0 -4.601992 -2.508598 -0.656138 22 1 0 -2.565730 -2.828710 -2.034126 23 1 0 -0.458351 -1.721470 -1.411413 24 6 0 1.275200 -0.736237 0.314862 25 6 0 1.706743 -1.820929 1.083978 26 6 0 2.847233 -2.535732 0.740703 27 6 0 3.581727 -2.177839 -0.386534 28 6 0 3.165171 -1.099796 -1.158050 29 6 0 2.023034 -0.383048 -0.807975 30 1 0 1.720012 0.463792 -1.411413 31 1 0 3.732600 -0.807632 -2.034126 32 1 0 4.473506 -2.731143 -0.656138 33 1 0 3.165107 -3.370436 1.354655 34 1 0 1.139039 -2.109591 1.962433 35 1 0 0.000000 0.000000 1.822496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3868503 0.3868503 0.2262441 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 647 symmetry adapted cartesian basis functions of A symmetry. There are 609 symmetry adapted basis functions of A symmetry. 609 basis functions, 926 primitive gaussians, 647 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1282.6916163853 Hartrees. NAtoms= 35 NActive= 35 NUniq= 13 SFac= 4.00D+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. GSVD: received Info= 1 from GESDD. NBasis= 609 RedAO= T EigKep= 1.13D-06 NBF= 609 NBsUse= 606 1.00D-06 EigRej= 8.85D-07 NBFU= 606 Initial guess from the checkpoint file: "/scratch/webmo-13362/124475/Gau-29682.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000843 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. DSYEVD-2 returned Info= 276791 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. SCF Done: E(RB3LYP) = -733.863961809 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073522 0.000062188 0.000029536 2 6 0.000173730 -0.000076847 0.000001283 3 6 -0.000083746 -0.000046843 -0.000028423 4 6 -0.000053509 0.000026570 0.000059081 5 6 0.000048361 0.000017949 -0.000031922 6 6 -0.000009978 -0.000016786 -0.000018550 7 6 0.000017150 0.000109804 0.000053813 8 1 0.000005666 -0.000034303 0.000041116 9 1 0.000012469 0.000012171 -0.000003562 10 1 0.000012728 -0.000000431 -0.000013652 11 1 -0.000000022 0.000005757 -0.000003880 12 1 -0.000012147 0.000007575 0.000010760 13 6 0.000083319 -0.000167542 -0.000032812 14 6 -0.000087263 -0.000027469 0.000082931 15 6 0.000019974 0.000014762 -0.000010419 16 6 0.000034213 -0.000032176 0.000038395 17 6 -0.000077784 0.000030366 -0.000009339 18 6 0.000019035 0.000084766 -0.000049678 19 1 -0.000016040 0.000007960 0.000000258 20 1 0.000000884 0.000001833 0.000006638 21 1 0.000015673 -0.000006945 0.000007395 22 1 0.000001642 -0.000009437 0.000014985 23 1 -0.000019013 -0.000022557 -0.000045044 24 6 0.000123722 -0.000077682 -0.000121439 25 6 0.000012432 0.000006296 0.000099102 26 6 -0.000028099 0.000077884 0.000014291 27 6 -0.000009040 -0.000047971 -0.000036015 28 6 0.000008662 -0.000013758 0.000021474 29 6 -0.000085487 0.000049277 -0.000074234 30 1 0.000042379 0.000032303 -0.000007734 31 1 -0.000008349 -0.000007608 -0.000013738 32 1 0.000001293 -0.000017741 -0.000005672 33 1 -0.000006190 -0.000003084 -0.000000617 34 1 -0.000008380 0.000015395 0.000003672 35 1 -0.000054765 0.000046323 0.000022001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173730 RMS 0.000048405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082053 RMS 0.000026926 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= -1.43D-05 DEPred=-1.45D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 8.4853D-01 1.9955D-01 Trust test= 9.86D-01 RLast= 6.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00353 0.00547 0.00547 0.01462 0.01462 Eigenvalues --- 0.01525 0.02093 0.02099 0.02099 0.02116 Eigenvalues --- 0.02116 0.02124 0.02124 0.02126 0.02130 Eigenvalues --- 0.02130 0.02131 0.02134 0.02134 0.02139 Eigenvalues --- 0.02140 0.02140 0.02140 0.02143 0.02143 Eigenvalues --- 0.02148 0.02151 0.02151 0.02159 0.02210 Eigenvalues --- 0.05445 0.06531 0.06531 0.15766 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.19540 0.19540 Eigenvalues --- 0.21931 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22014 0.23472 0.23472 0.23745 0.24998 Eigenvalues --- 0.24998 0.26001 0.30704 0.30704 0.32779 Eigenvalues --- 0.33661 0.35033 0.35035 0.35035 0.35203 Eigenvalues --- 0.35203 0.35281 0.35281 0.35284 0.35289 Eigenvalues --- 0.35289 0.35305 0.35328 0.35328 0.35348 Eigenvalues --- 0.35683 0.41802 0.41802 0.41854 0.41952 Eigenvalues --- 0.41952 0.42662 0.45568 0.45767 0.45767 Eigenvalues --- 0.45966 0.45966 0.46186 0.46215 0.46215 Eigenvalues --- 0.46477 0.46477 0.46516 0.47923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.87544944D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33628 -0.35652 0.02025 Iteration 1 RMS(Cart)= 0.00915050 RMS(Int)= 0.00002140 Iteration 2 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 8.52D-10 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88982 0.00007 -0.00017 0.00026 0.00009 2.88990 R2 2.88982 0.00007 -0.00017 0.00026 0.00009 2.88990 R3 2.88982 0.00007 -0.00017 0.00026 0.00009 2.88990 R4 2.06907 -0.00008 -0.00027 -0.00011 -0.00038 2.06869 R5 2.64178 -0.00007 0.00004 -0.00025 -0.00021 2.64157 R6 2.63531 0.00005 0.00004 0.00004 0.00009 2.63540 R7 2.62495 0.00002 0.00019 -0.00010 0.00009 2.62505 R8 2.05042 -0.00002 0.00007 -0.00012 -0.00006 2.05036 R9 2.63088 -0.00008 0.00017 -0.00035 -0.00018 2.63070 R10 2.04816 -0.00001 0.00008 -0.00008 0.00000 2.04816 R11 2.62593 -0.00003 0.00016 -0.00020 -0.00004 2.62589 R12 2.04763 -0.00001 0.00006 -0.00010 -0.00004 2.04759 R13 2.63260 -0.00004 0.00025 -0.00032 -0.00007 2.63253 R14 2.04828 -0.00001 0.00007 -0.00009 -0.00002 2.04826 R15 2.04675 -0.00002 0.00012 -0.00012 0.00000 2.04675 R16 2.63531 0.00005 0.00004 0.00004 0.00009 2.63540 R17 2.64178 -0.00007 0.00004 -0.00025 -0.00021 2.64157 R18 2.63260 -0.00004 0.00025 -0.00032 -0.00007 2.63253 R19 2.04675 -0.00002 0.00012 -0.00012 0.00000 2.04675 R20 2.62593 -0.00003 0.00016 -0.00020 -0.00004 2.62589 R21 2.04828 -0.00001 0.00007 -0.00009 -0.00002 2.04826 R22 2.63088 -0.00008 0.00017 -0.00035 -0.00018 2.63070 R23 2.04763 -0.00001 0.00006 -0.00010 -0.00004 2.04759 R24 2.62495 0.00002 0.00019 -0.00010 0.00009 2.62505 R25 2.04816 -0.00001 0.00008 -0.00008 0.00000 2.04816 R26 2.05042 -0.00002 0.00007 -0.00012 -0.00006 2.05036 R27 2.64178 -0.00007 0.00004 -0.00025 -0.00021 2.64157 R28 2.63531 0.00005 0.00004 0.00004 0.00009 2.63540 R29 2.62495 0.00002 0.00019 -0.00010 0.00009 2.62505 R30 2.05042 -0.00002 0.00007 -0.00012 -0.00006 2.05036 R31 2.63088 -0.00008 0.00017 -0.00035 -0.00018 2.63070 R32 2.04816 -0.00001 0.00008 -0.00008 0.00000 2.04816 R33 2.62593 -0.00003 0.00016 -0.00020 -0.00004 2.62589 R34 2.04763 -0.00001 0.00006 -0.00010 -0.00004 2.04759 R35 2.63260 -0.00004 0.00025 -0.00032 -0.00007 2.63253 R36 2.04828 -0.00001 0.00007 -0.00009 -0.00002 2.04826 R37 2.04675 -0.00002 0.00012 -0.00012 0.00000 2.04675 A1 1.97223 0.00002 0.00032 -0.00009 0.00023 1.97245 A2 1.97223 0.00002 0.00032 -0.00009 0.00023 1.97245 A3 1.84408 -0.00002 -0.00038 0.00011 -0.00027 1.84381 A4 1.97223 0.00002 0.00032 -0.00009 0.00023 1.97245 A5 1.84408 -0.00002 -0.00038 0.00011 -0.00027 1.84381 A6 1.84408 -0.00002 -0.00038 0.00011 -0.00027 1.84381 A7 2.07428 0.00004 0.00008 0.00026 0.00033 2.07462 A8 2.14427 0.00002 -0.00012 -0.00002 -0.00013 2.14414 A9 2.06456 -0.00006 0.00005 -0.00025 -0.00021 2.06435 A10 2.11387 0.00003 -0.00005 0.00012 0.00006 2.11393 A11 2.08326 -0.00001 0.00014 -0.00007 0.00007 2.08334 A12 2.08605 -0.00002 -0.00009 -0.00005 -0.00013 2.08592 A13 2.09552 0.00001 0.00008 0.00002 0.00009 2.09561 A14 2.09107 -0.00001 -0.00008 0.00000 -0.00007 2.09100 A15 2.09659 -0.00001 0.00000 -0.00002 -0.00002 2.09657 A16 2.08384 -0.00001 -0.00007 0.00000 -0.00008 2.08376 A17 2.09947 0.00000 0.00002 -0.00004 -0.00002 2.09945 A18 2.09986 0.00001 0.00006 0.00004 0.00010 2.09995 A19 2.10063 0.00000 -0.00002 -0.00003 -0.00005 2.10058 A20 2.09549 0.00000 0.00008 0.00001 0.00009 2.09557 A21 2.08704 0.00000 -0.00005 0.00002 -0.00003 2.08701 A22 2.10793 0.00003 0.00002 0.00016 0.00018 2.10811 A23 2.09045 0.00002 0.00008 0.00011 0.00020 2.09065 A24 2.08476 -0.00005 -0.00010 -0.00029 -0.00039 2.08437 A25 2.14427 0.00002 -0.00012 -0.00002 -0.00013 2.14414 A26 2.07428 0.00004 0.00008 0.00026 0.00033 2.07462 A27 2.06456 -0.00006 0.00005 -0.00025 -0.00021 2.06435 A28 2.10793 0.00003 0.00002 0.00016 0.00018 2.10811 A29 2.09045 0.00002 0.00008 0.00011 0.00020 2.09065 A30 2.08476 -0.00005 -0.00010 -0.00029 -0.00039 2.08437 A31 2.10063 0.00000 -0.00002 -0.00003 -0.00005 2.10058 A32 2.08704 0.00000 -0.00005 0.00002 -0.00003 2.08701 A33 2.09549 0.00000 0.00008 0.00001 0.00009 2.09557 A34 2.08384 -0.00001 -0.00007 0.00000 -0.00008 2.08376 A35 2.09986 0.00001 0.00006 0.00004 0.00010 2.09995 A36 2.09947 0.00000 0.00002 -0.00004 -0.00002 2.09945 A37 2.09552 0.00001 0.00008 0.00002 0.00009 2.09561 A38 2.09659 -0.00001 0.00000 -0.00002 -0.00002 2.09657 A39 2.09107 -0.00001 -0.00008 0.00000 -0.00007 2.09100 A40 2.11387 0.00003 -0.00005 0.00012 0.00006 2.11393 A41 2.08326 -0.00001 0.00014 -0.00007 0.00007 2.08334 A42 2.08605 -0.00002 -0.00009 -0.00005 -0.00013 2.08592 A43 2.07428 0.00004 0.00008 0.00026 0.00033 2.07462 A44 2.14427 0.00002 -0.00012 -0.00002 -0.00013 2.14414 A45 2.06456 -0.00006 0.00005 -0.00025 -0.00021 2.06435 A46 2.11387 0.00003 -0.00005 0.00012 0.00006 2.11393 A47 2.08326 -0.00001 0.00014 -0.00007 0.00007 2.08334 A48 2.08605 -0.00002 -0.00009 -0.00005 -0.00013 2.08592 A49 2.09552 0.00001 0.00008 0.00002 0.00009 2.09561 A50 2.09107 -0.00001 -0.00008 0.00000 -0.00007 2.09100 A51 2.09659 -0.00001 0.00000 -0.00002 -0.00002 2.09657 A52 2.08384 -0.00001 -0.00007 0.00000 -0.00008 2.08376 A53 2.09947 0.00000 0.00002 -0.00004 -0.00002 2.09945 A54 2.09986 0.00001 0.00006 0.00004 0.00010 2.09995 A55 2.10063 0.00000 -0.00002 -0.00003 -0.00005 2.10058 A56 2.09549 0.00000 0.00008 0.00001 0.00009 2.09557 A57 2.08704 0.00000 -0.00005 0.00002 -0.00003 2.08701 A58 2.10793 0.00003 0.00002 0.00016 0.00018 2.10811 A59 2.09045 0.00002 0.00008 0.00011 0.00020 2.09065 A60 2.08476 -0.00005 -0.00010 -0.00029 -0.00039 2.08437 D1 2.64031 -0.00005 -0.00593 -0.00223 -0.00815 2.63215 D2 -0.51442 -0.00006 -0.00510 -0.00358 -0.00868 -0.52309 D3 -1.37586 0.00000 -0.00489 -0.00253 -0.00742 -1.38328 D4 1.75260 -0.00001 -0.00406 -0.00389 -0.00795 1.74466 D5 0.63222 -0.00002 -0.00541 -0.00238 -0.00779 0.62443 D6 -2.52250 -0.00003 -0.00458 -0.00373 -0.00831 -2.53081 D7 1.75260 -0.00001 -0.00406 -0.00389 -0.00795 1.74466 D8 -1.37586 0.00000 -0.00489 -0.00253 -0.00742 -1.38328 D9 -0.51442 -0.00006 -0.00510 -0.00358 -0.00868 -0.52309 D10 2.64031 -0.00005 -0.00593 -0.00223 -0.00815 2.63215 D11 -2.52250 -0.00003 -0.00458 -0.00373 -0.00831 -2.53081 D12 0.63222 -0.00002 -0.00541 -0.00238 -0.00779 0.62443 D13 2.64031 -0.00005 -0.00593 -0.00223 -0.00815 2.63215 D14 -0.51442 -0.00006 -0.00510 -0.00358 -0.00868 -0.52309 D15 -1.37586 0.00000 -0.00489 -0.00253 -0.00742 -1.38328 D16 1.75260 -0.00001 -0.00406 -0.00389 -0.00795 1.74466 D17 0.63222 -0.00002 -0.00541 -0.00238 -0.00779 0.62443 D18 -2.52250 -0.00003 -0.00458 -0.00373 -0.00831 -2.53081 D19 3.12464 -0.00001 0.00058 -0.00107 -0.00049 3.12415 D20 -0.01459 0.00000 0.00074 -0.00086 -0.00012 -0.01471 D21 -0.00443 0.00000 -0.00020 0.00022 0.00001 -0.00442 D22 3.13953 0.00000 -0.00005 0.00043 0.00038 3.13990 D23 -3.12070 0.00000 -0.00026 0.00038 0.00011 -3.12059 D24 0.03116 0.00002 -0.00074 0.00208 0.00134 0.03249 D25 0.00783 0.00000 0.00056 -0.00097 -0.00040 0.00743 D26 -3.12350 0.00002 0.00008 0.00074 0.00082 -3.12268 D27 -0.00126 0.00001 -0.00002 0.00032 0.00029 -0.00097 D28 3.13685 0.00000 0.00013 -0.00009 0.00004 3.13689 D29 3.13797 0.00000 -0.00018 0.00010 -0.00007 3.13789 D30 -0.00711 -0.00001 -0.00002 -0.00031 -0.00033 -0.00743 D31 0.00362 0.00000 -0.00010 -0.00010 -0.00020 0.00342 D32 3.13859 -0.00001 -0.00024 -0.00030 -0.00054 3.13806 D33 -3.13448 0.00000 -0.00026 0.00031 0.00005 -3.13443 D34 0.00049 0.00000 -0.00039 0.00011 -0.00028 0.00021 D35 -0.00023 -0.00001 0.00046 -0.00065 -0.00019 -0.00042 D36 3.13444 0.00000 0.00000 -0.00003 -0.00004 3.13440 D37 -3.13520 0.00000 0.00059 -0.00045 0.00015 -3.13506 D38 -0.00054 0.00000 0.00013 0.00017 0.00030 -0.00024 D39 -0.00560 0.00001 -0.00070 0.00120 0.00050 -0.00511 D40 3.12576 -0.00001 -0.00022 -0.00050 -0.00072 3.12504 D41 -3.14030 0.00000 -0.00024 0.00058 0.00034 -3.13996 D42 -0.00894 -0.00001 0.00024 -0.00111 -0.00087 -0.00982 D43 -3.12070 0.00000 -0.00026 0.00038 0.00011 -3.12059 D44 0.03116 0.00002 -0.00074 0.00208 0.00134 0.03249 D45 0.00783 0.00000 0.00056 -0.00097 -0.00040 0.00743 D46 -3.12350 0.00002 0.00008 0.00074 0.00082 -3.12268 D47 3.12464 -0.00001 0.00058 -0.00107 -0.00049 3.12415 D48 -0.01459 0.00000 0.00074 -0.00086 -0.00012 -0.01471 D49 -0.00443 0.00000 -0.00020 0.00022 0.00001 -0.00442 D50 3.13953 0.00000 -0.00005 0.00043 0.00038 3.13990 D51 -0.00560 0.00001 -0.00070 0.00120 0.00050 -0.00511 D52 -3.14030 0.00000 -0.00024 0.00058 0.00034 -3.13996 D53 3.12576 -0.00001 -0.00022 -0.00050 -0.00072 3.12504 D54 -0.00894 -0.00001 0.00024 -0.00111 -0.00087 -0.00982 D55 -0.00023 -0.00001 0.00046 -0.00065 -0.00019 -0.00042 D56 -3.13520 0.00000 0.00059 -0.00045 0.00015 -3.13506 D57 3.13444 0.00000 0.00000 -0.00003 -0.00004 3.13440 D58 -0.00054 0.00000 0.00013 0.00017 0.00030 -0.00024 D59 0.00362 0.00000 -0.00010 -0.00010 -0.00020 0.00342 D60 -3.13448 0.00000 -0.00026 0.00031 0.00005 -3.13443 D61 3.13859 -0.00001 -0.00024 -0.00030 -0.00054 3.13806 D62 0.00049 0.00000 -0.00039 0.00011 -0.00028 0.00021 D63 -0.00126 0.00001 -0.00002 0.00032 0.00029 -0.00097 D64 3.13797 0.00000 -0.00018 0.00010 -0.00007 3.13789 D65 3.13685 0.00000 0.00013 -0.00009 0.00004 3.13689 D66 -0.00711 -0.00001 -0.00002 -0.00031 -0.00033 -0.00743 D67 3.12464 -0.00001 0.00058 -0.00107 -0.00049 3.12415 D68 -0.01459 0.00000 0.00074 -0.00086 -0.00012 -0.01471 D69 -0.00443 0.00000 -0.00020 0.00022 0.00001 -0.00442 D70 3.13953 0.00000 -0.00005 0.00043 0.00038 3.13990 D71 -3.12070 0.00000 -0.00026 0.00038 0.00011 -3.12059 D72 0.03116 0.00002 -0.00074 0.00208 0.00134 0.03249 D73 0.00783 0.00000 0.00056 -0.00097 -0.00040 0.00743 D74 -3.12350 0.00002 0.00008 0.00074 0.00082 -3.12268 D75 -0.00126 0.00001 -0.00002 0.00032 0.00029 -0.00097 D76 3.13685 0.00000 0.00013 -0.00009 0.00004 3.13689 D77 3.13797 0.00000 -0.00018 0.00010 -0.00007 3.13789 D78 -0.00711 -0.00001 -0.00002 -0.00031 -0.00033 -0.00743 D79 0.00362 0.00000 -0.00010 -0.00010 -0.00020 0.00342 D80 3.13859 -0.00001 -0.00024 -0.00030 -0.00054 3.13806 D81 -3.13448 0.00000 -0.00026 0.00031 0.00005 -3.13443 D82 0.00049 0.00000 -0.00039 0.00011 -0.00028 0.00021 D83 -0.00023 -0.00001 0.00046 -0.00065 -0.00019 -0.00042 D84 3.13444 0.00000 0.00000 -0.00003 -0.00004 3.13440 D85 -3.13520 0.00000 0.00059 -0.00045 0.00015 -3.13506 D86 -0.00054 0.00000 0.00013 0.00017 0.00030 -0.00024 D87 -0.00560 0.00001 -0.00070 0.00120 0.00050 -0.00511 D88 3.12576 -0.00001 -0.00022 -0.00050 -0.00072 3.12504 D89 -3.14030 0.00000 -0.00024 0.00058 0.00034 -3.13996 D90 -0.00894 -0.00001 0.00024 -0.00111 -0.00087 -0.00982 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.032983 0.001800 NO RMS Displacement 0.009151 0.001200 NO Predicted change in Energy=-2.393962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075948 0.064240 0.030511 2 6 0 -0.037495 0.051493 1.559246 3 6 0 1.199829 -0.045425 2.202403 4 6 0 1.290787 -0.040390 3.588527 5 6 0 0.138532 0.063509 4.362788 6 6 0 -1.098063 0.157526 3.735995 7 6 0 -1.185107 0.148502 2.345673 8 1 0 -2.157872 0.207028 1.873022 9 1 0 -2.002792 0.232147 4.328213 10 1 0 0.205069 0.064491 5.444282 11 1 0 2.260902 -0.121066 4.065052 12 1 0 2.103971 -0.123327 1.607684 13 6 0 -1.367302 -0.523653 -0.539978 14 6 0 -2.424631 0.266987 -0.989239 15 6 0 -3.592186 -0.314623 -1.478320 16 6 0 -3.718881 -1.697367 -1.531670 17 6 0 -2.667667 -2.497206 -1.092158 18 6 0 -1.506559 -1.913183 -0.601866 19 1 0 -0.694204 -2.545157 -0.258474 20 1 0 -2.751134 -3.576991 -1.134627 21 1 0 -4.624893 -2.149128 -1.917820 22 1 0 -4.401193 0.318563 -1.823875 23 1 0 -2.335923 1.346250 -0.968791 24 6 0 0.273983 1.428647 -0.564983 25 6 0 0.871737 1.480704 -1.827519 26 6 0 1.190377 2.695347 -2.421445 27 6 0 0.914377 3.888839 -1.760110 28 6 0 0.323035 3.851056 -0.503223 29 6 0 0.008379 2.630681 0.090350 30 1 0 -0.438087 2.618299 1.077067 31 1 0 0.109439 4.773461 0.024385 32 1 0 1.164404 4.838198 -2.218654 33 1 0 1.657476 2.710757 -3.399345 34 1 0 1.087674 0.556051 -2.352514 35 1 0 0.723120 -0.611643 -0.290501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529272 0.000000 3 C 2.521259 1.397861 0.000000 4 C 3.812924 2.427088 1.389114 0.000000 5 C 4.337583 2.809089 2.409456 1.392108 0.000000 6 C 3.845001 2.423693 2.770091 2.401567 1.389560 7 C 2.568523 1.394594 2.397093 2.776764 2.414125 8 H 2.783818 2.149103 3.383250 3.859718 3.390133 9 H 4.712873 3.400325 3.853945 3.386602 2.148233 10 H 5.421060 3.892623 3.392847 2.152582 1.083540 11 H 4.666126 3.404625 2.145008 1.083839 2.151085 12 H 2.697166 2.149135 1.085003 2.142868 3.389462 13 C 1.529272 2.550671 3.786756 4.933917 5.162307 14 C 2.568523 3.498519 4.839514 5.903792 5.937626 15 C 3.845001 4.690061 6.048437 7.042128 6.941166 16 C 4.337583 5.115161 6.392646 7.352467 7.261196 17 C 3.812924 4.521461 5.641177 6.604098 6.647439 18 C 2.521259 3.269328 4.321687 5.375118 5.591192 19 H 2.697166 3.236968 3.986469 5.001346 5.371653 20 H 4.666126 5.271308 6.262414 7.152122 7.198957 21 H 5.421060 6.162544 7.438360 8.352359 8.187309 22 H 4.712873 5.527992 6.907593 7.862670 7.677822 23 H 2.783818 3.653784 4.949220 5.987065 6.016152 24 C 1.529272 2.550671 3.269328 4.521461 5.115161 25 C 2.521259 3.786756 4.321687 5.641177 6.392646 26 C 3.812924 4.933917 5.375118 6.604098 7.352467 27 C 4.337583 5.162307 5.591192 6.647439 7.261196 28 C 3.845001 4.338253 4.824079 5.729076 6.169085 29 C 2.568523 2.968496 3.611352 4.584368 4.986084 30 H 2.783818 2.642246 3.323338 4.045375 4.201833 31 H 4.712873 4.967330 5.399478 6.105067 6.403610 32 H 5.421060 6.215274 6.587623 7.585509 8.195452 33 H 4.666126 5.876414 6.259838 7.518885 8.340613 34 H 2.697166 4.101518 4.595827 5.974359 6.799908 35 H 1.094703 2.107094 2.600466 3.961746 4.738214 6 7 8 9 10 6 C 0.000000 7 C 1.393073 0.000000 8 H 2.143901 1.083095 0.000000 9 H 1.083893 2.146176 2.460213 0.000000 10 H 2.150594 3.397209 4.284589 2.479590 0.000000 11 H 3.386523 3.860558 4.943501 4.286385 2.482571 12 H 3.855075 3.381797 4.282854 4.938941 4.284926 13 C 4.338253 2.968496 2.642246 4.967330 6.215274 14 C 4.909135 3.559789 2.875290 5.334273 6.953167 15 C 5.799366 4.542184 3.682509 6.044912 7.904764 16 C 6.169085 4.986084 4.201833 6.403610 8.195452 17 C 5.729076 4.584368 4.045375 6.105067 7.585509 18 C 4.824079 3.611352 3.323338 5.399478 6.587623 19 H 4.839771 3.778673 3.776258 5.519377 6.335644 20 H 6.356274 5.333313 4.869981 6.701654 8.079701 21 H 7.051582 5.940422 5.099819 7.180447 9.079053 22 H 6.469061 5.268516 4.325734 6.603634 8.608618 23 H 5.008031 3.707378 3.066827 5.423141 7.016200 24 C 4.690061 3.498519 3.653784 5.527992 6.162544 25 C 6.048437 4.839514 4.949220 6.907593 7.438360 26 C 7.042128 5.903792 5.987065 7.862670 8.352359 27 C 6.941166 5.937626 6.016152 7.677822 8.187309 28 C 5.799366 4.909135 5.008031 6.469061 7.051582 29 C 4.542184 3.559789 3.707378 5.268516 5.940422 30 H 3.682509 2.875290 3.066827 4.325734 5.099819 31 H 6.044912 5.334273 5.423141 6.603634 7.180447 32 H 7.904764 6.953167 7.016200 8.608618 9.079053 33 H 8.063812 6.902946 6.973048 8.902597 9.344622 34 H 6.481220 5.234940 5.339526 7.368040 7.861976 35 H 4.485644 3.341940 3.694748 5.429097 5.797695 11 12 13 14 15 11 H 0.000000 12 H 2.462374 0.000000 13 C 5.876414 4.101518 0.000000 14 C 6.902946 5.234940 1.394594 0.000000 15 C 8.063812 6.481220 2.423693 1.393073 0.000000 16 C 8.340613 6.799908 2.809089 2.414125 1.389560 17 C 7.518885 5.974359 2.427088 2.776764 2.401567 18 C 6.259838 4.595827 1.397861 2.397093 2.770091 19 H 5.770766 4.144585 2.149135 3.381797 3.855075 20 H 8.006283 6.558971 3.404625 3.860558 3.386523 21 H 9.344622 7.861976 3.892623 3.397209 2.150594 22 H 8.902597 7.368040 3.400325 2.146176 1.083893 23 H 6.973048 5.339526 2.149103 1.083095 2.143901 24 C 5.271308 3.236968 2.550671 2.968496 4.338253 25 C 6.262414 3.986469 3.269328 3.611352 4.824079 26 C 7.152122 5.001346 4.521461 4.584368 5.729076 27 C 7.198957 5.371653 5.115161 4.986084 6.169085 28 C 6.356274 4.839771 4.690061 4.542184 5.799366 29 C 5.333313 3.778673 3.498519 3.559789 4.909135 30 H 4.869981 3.776258 3.653784 3.707378 5.008031 31 H 6.701654 5.519377 5.527992 5.268516 6.469061 32 H 8.079701 6.335644 6.162544 5.940422 7.051582 33 H 8.006283 5.770766 5.271308 5.333313 6.356274 34 H 6.558971 4.144585 3.236968 3.778673 4.839771 35 H 4.645027 2.397563 2.107094 3.341940 4.485644 16 17 18 19 20 16 C 0.000000 17 C 1.392108 0.000000 18 C 2.409456 1.389114 0.000000 19 H 3.389462 2.142868 1.085003 0.000000 20 H 2.151085 1.083839 2.145008 2.462374 0.000000 21 H 1.083540 2.152582 3.392847 4.284926 2.482571 22 H 2.148233 3.386602 3.853945 4.938941 4.286385 23 H 3.390133 3.859718 3.383250 4.282854 4.943501 24 C 5.162307 4.933917 3.786756 4.101518 5.876414 25 C 5.591192 5.375118 4.321687 4.595827 6.259838 26 C 6.647439 6.604098 5.641177 5.974359 7.518885 27 C 7.261196 7.352467 6.392646 6.799908 8.340613 28 C 6.941166 7.042128 6.048437 6.481220 8.063812 29 C 5.937626 5.903792 4.839514 5.234940 6.902946 30 H 6.016152 5.987065 4.949220 5.339526 6.973048 31 H 7.677822 7.862670 6.907593 7.368040 8.902597 32 H 8.187309 8.352359 7.438360 7.861976 9.344622 33 H 7.198957 7.152122 6.262414 6.558971 8.006283 34 H 5.371653 5.001346 3.986469 4.144585 5.770766 35 H 4.738214 3.961746 2.600466 2.397563 4.645027 21 22 23 24 25 21 H 0.000000 22 H 2.479590 0.000000 23 H 4.284589 2.460213 0.000000 24 C 6.215274 4.967330 2.642246 0.000000 25 C 6.587623 5.399478 3.323338 1.397861 0.000000 26 C 7.585509 6.105067 4.045375 2.427088 1.389114 27 C 8.195452 6.403610 4.201833 2.809089 2.409456 28 C 7.904764 6.044912 3.682509 2.423693 2.770091 29 C 6.953167 5.334273 2.875290 1.394594 2.397093 30 H 7.016200 5.423141 3.066827 2.149103 3.383250 31 H 8.608618 6.603634 4.325734 3.400325 3.853945 32 H 9.079053 7.180447 5.099819 3.892623 3.392847 33 H 8.079701 6.701654 4.869981 3.404625 2.145008 34 H 6.335644 5.519377 3.776258 2.149135 1.085003 35 H 5.797695 5.429097 3.694748 2.107094 2.600466 26 27 28 29 30 26 C 0.000000 27 C 1.392108 0.000000 28 C 2.401567 1.389560 0.000000 29 C 2.776764 2.414125 1.393073 0.000000 30 H 3.859718 3.390133 2.143901 1.083095 0.000000 31 H 3.386602 2.148233 1.083893 2.146176 2.460213 32 H 2.152582 1.083540 2.150594 3.397209 4.284589 33 H 1.083839 2.151085 3.386523 3.860558 4.943501 34 H 2.142868 3.389462 3.855075 3.381797 4.282854 35 H 3.961746 4.738214 4.485644 3.341940 3.694748 31 32 33 34 35 31 H 0.000000 32 H 2.479590 0.000000 33 H 4.286385 2.482571 0.000000 34 H 4.938941 4.284926 2.462374 0.000000 35 H 5.429097 5.797695 4.645027 2.397563 0.000000 Stoichiometry C19H16 Framework group C3[C3(CH),X(C18H15)] Deg. of freedom 33 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.727116 2 6 0 0.000000 1.472630 0.314767 3 6 0 0.715697 2.390280 1.089177 4 6 0 0.764490 3.735450 0.745995 5 6 0 0.094981 4.191177 -0.386276 6 6 0 -0.622628 3.289866 -1.163163 7 6 0 -0.671915 1.942309 -0.813429 8 1 0 -1.248432 1.255612 -1.421023 9 1 0 -1.153486 3.633932 -2.043295 10 1 0 0.127944 5.240232 -0.655452 11 1 0 1.322310 4.429261 1.364194 12 1 0 1.243690 2.044284 1.971640 13 6 0 -1.275335 -0.736315 0.314767 14 6 0 -1.346132 -1.553050 -0.813429 15 6 0 -2.537793 -2.184145 -1.163163 16 6 0 -3.677157 -2.013332 -0.386276 17 6 0 -3.617240 -1.205657 0.745995 18 6 0 -2.427892 -0.575328 1.089177 19 1 0 -2.392247 0.054925 1.971640 20 1 0 -4.497008 -1.069476 1.364194 21 1 0 -4.602146 -2.509313 -0.655452 22 1 0 -2.570335 -2.815914 -2.043295 23 1 0 -0.463176 -1.708980 -1.421023 24 6 0 1.275335 -0.736315 0.314767 25 6 0 1.712195 -1.814952 1.089177 26 6 0 2.852750 -2.529793 0.745995 27 6 0 3.582175 -2.177845 -0.386276 28 6 0 3.160421 -1.105721 -1.163163 29 6 0 2.018046 -0.389259 -0.813429 30 1 0 1.711608 0.453368 -1.421023 31 1 0 3.723821 -0.818018 -2.043295 32 1 0 4.474202 -2.730919 -0.655452 33 1 0 3.174697 -3.359785 1.364194 34 1 0 1.148557 -2.099209 1.971640 35 1 0 0.000000 0.000000 1.821819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3865320 0.3865320 0.2263901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 647 symmetry adapted cartesian basis functions of A symmetry. There are 609 symmetry adapted basis functions of A symmetry. 609 basis functions, 926 primitive gaussians, 647 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1282.5673036044 Hartrees. NAtoms= 35 NActive= 35 NUniq= 13 SFac= 4.00D+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. GSVD: received Info= 1 from GESDD. NBasis= 609 RedAO= T EigKep= 1.12D-06 NBF= 609 NBsUse= 606 1.00D-06 EigRej= 8.76D-07 NBFU= 606 Initial guess from the checkpoint file: "/scratch/webmo-13362/124475/Gau-29682.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000150 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. SCF Done: E(RB3LYP) = -733.863963583 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010646 0.000009005 0.000004277 2 6 0.000067956 0.000007606 -0.000013734 3 6 -0.000034596 0.000009121 -0.000020819 4 6 -0.000012025 0.000002255 0.000043305 5 6 0.000052245 -0.000001550 -0.000010750 6 6 -0.000023433 0.000015796 -0.000056785 7 6 -0.000037075 0.000000783 0.000072509 8 1 0.000007125 -0.000013973 0.000010596 9 1 0.000009449 0.000008354 0.000003293 10 1 0.000008431 0.000013602 0.000000402 11 1 0.000003128 0.000007215 -0.000005485 12 1 0.000000747 -0.000007343 -0.000008372 13 6 0.000028877 -0.000057698 0.000026487 14 6 -0.000073475 0.000008390 -0.000034114 15 6 0.000034917 0.000043401 0.000030338 16 6 0.000025487 -0.000044821 0.000013748 17 6 -0.000041609 -0.000004270 -0.000016598 18 6 0.000003615 0.000040334 0.000008577 19 1 0.000010487 0.000001797 -0.000003370 20 1 0.000002584 -0.000000413 0.000009224 21 1 -0.000003562 -0.000007009 0.000013944 22 1 -0.000003517 -0.000009375 0.000008347 23 1 -0.000001039 -0.000011450 -0.000015037 24 6 0.000010326 -0.000040547 -0.000055801 25 6 -0.000023281 -0.000003559 0.000034041 26 6 0.000003556 0.000044373 -0.000006590 27 6 0.000014778 -0.000031877 -0.000040162 28 6 -0.000033832 -0.000040294 0.000035426 29 6 0.000003668 0.000081232 0.000004543 30 1 0.000017390 0.000005566 -0.000004990 31 1 -0.000004239 -0.000000412 -0.000012320 32 1 -0.000010041 -0.000002219 -0.000012268 33 1 -0.000006946 -0.000005759 -0.000003243 34 1 0.000005264 -0.000008409 0.000005115 35 1 0.000009287 -0.000007855 -0.000003731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081232 RMS 0.000025764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050281 RMS 0.000012503 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= -1.77D-06 DEPred=-2.39D-06 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 8.4853D-01 1.0339D-01 Trust test= 7.41D-01 RLast= 3.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00322 0.00547 0.00547 0.01462 0.01462 Eigenvalues --- 0.01545 0.02099 0.02099 0.02104 0.02116 Eigenvalues --- 0.02116 0.02124 0.02124 0.02128 0.02130 Eigenvalues --- 0.02130 0.02134 0.02134 0.02138 0.02139 Eigenvalues --- 0.02140 0.02140 0.02143 0.02143 0.02143 Eigenvalues --- 0.02151 0.02151 0.02155 0.02169 0.02227 Eigenvalues --- 0.05478 0.06532 0.06532 0.15762 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16030 0.19546 0.19546 Eigenvalues --- 0.21979 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22021 0.23471 0.23471 0.23667 0.24998 Eigenvalues --- 0.24998 0.26050 0.30704 0.30704 0.32542 Eigenvalues --- 0.33707 0.35035 0.35035 0.35037 0.35203 Eigenvalues --- 0.35203 0.35281 0.35281 0.35284 0.35289 Eigenvalues --- 0.35289 0.35309 0.35328 0.35328 0.35356 Eigenvalues --- 0.35559 0.41801 0.41801 0.41856 0.41952 Eigenvalues --- 0.41952 0.42458 0.45634 0.45767 0.45767 Eigenvalues --- 0.45966 0.45966 0.46116 0.46215 0.46215 Eigenvalues --- 0.46242 0.46477 0.46477 0.47825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.89278488D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07924 -0.07033 -0.01474 0.00583 Iteration 1 RMS(Cart)= 0.00123784 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 1.01D-09 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88990 0.00002 0.00004 -0.00001 0.00002 2.88993 R2 2.88990 0.00002 0.00004 -0.00001 0.00002 2.88993 R3 2.88990 0.00002 0.00004 -0.00001 0.00002 2.88993 R4 2.06869 0.00001 -0.00004 0.00006 0.00002 2.06871 R5 2.64157 -0.00003 -0.00002 -0.00006 -0.00008 2.64150 R6 2.63540 0.00005 0.00002 0.00010 0.00012 2.63552 R7 2.62505 0.00002 0.00001 0.00004 0.00005 2.62510 R8 2.05036 0.00000 0.00000 0.00001 0.00001 2.05037 R9 2.63070 -0.00003 -0.00002 -0.00006 -0.00008 2.63062 R10 2.04816 0.00000 0.00000 -0.00001 -0.00001 2.04815 R11 2.62589 0.00003 0.00000 0.00007 0.00007 2.62595 R12 2.04759 0.00000 0.00000 0.00000 0.00000 2.04760 R13 2.63253 -0.00004 0.00000 -0.00010 -0.00010 2.63243 R14 2.04826 0.00000 0.00000 -0.00001 -0.00001 2.04826 R15 2.04675 -0.00001 -0.00001 -0.00001 -0.00002 2.04674 R16 2.63540 0.00005 0.00002 0.00010 0.00012 2.63552 R17 2.64157 -0.00003 -0.00002 -0.00006 -0.00008 2.64150 R18 2.63253 -0.00004 0.00000 -0.00010 -0.00010 2.63243 R19 2.04675 -0.00001 -0.00001 -0.00001 -0.00002 2.04674 R20 2.62589 0.00003 0.00000 0.00007 0.00007 2.62595 R21 2.04826 0.00000 0.00000 -0.00001 -0.00001 2.04826 R22 2.63070 -0.00003 -0.00002 -0.00006 -0.00008 2.63062 R23 2.04759 0.00000 0.00000 0.00000 0.00000 2.04760 R24 2.62505 0.00002 0.00001 0.00004 0.00005 2.62510 R25 2.04816 0.00000 0.00000 -0.00001 -0.00001 2.04815 R26 2.05036 0.00000 0.00000 0.00001 0.00001 2.05037 R27 2.64157 -0.00003 -0.00002 -0.00006 -0.00008 2.64150 R28 2.63540 0.00005 0.00002 0.00010 0.00012 2.63552 R29 2.62505 0.00002 0.00001 0.00004 0.00005 2.62510 R30 2.05036 0.00000 0.00000 0.00001 0.00001 2.05037 R31 2.63070 -0.00003 -0.00002 -0.00006 -0.00008 2.63062 R32 2.04816 0.00000 0.00000 -0.00001 -0.00001 2.04815 R33 2.62589 0.00003 0.00000 0.00007 0.00007 2.62595 R34 2.04759 0.00000 0.00000 0.00000 0.00000 2.04760 R35 2.63253 -0.00004 0.00000 -0.00010 -0.00010 2.63243 R36 2.04826 0.00000 0.00000 -0.00001 -0.00001 2.04826 R37 2.04675 -0.00001 -0.00001 -0.00001 -0.00002 2.04674 A1 1.97245 0.00000 0.00008 -0.00006 0.00002 1.97247 A2 1.97245 0.00000 0.00008 -0.00006 0.00002 1.97247 A3 1.84381 0.00000 -0.00010 0.00008 -0.00002 1.84379 A4 1.97245 0.00000 0.00008 -0.00006 0.00002 1.97247 A5 1.84381 0.00000 -0.00010 0.00008 -0.00002 1.84379 A6 1.84381 0.00000 -0.00010 0.00008 -0.00002 1.84379 A7 2.07462 -0.00001 0.00001 -0.00001 -0.00001 2.07461 A8 2.14414 0.00002 0.00003 0.00002 0.00004 2.14418 A9 2.06435 -0.00001 -0.00003 0.00000 -0.00004 2.06432 A10 2.11393 0.00001 0.00002 0.00002 0.00004 2.11397 A11 2.08334 -0.00001 -0.00001 -0.00004 -0.00005 2.08329 A12 2.08592 0.00000 -0.00001 0.00002 0.00001 2.08593 A13 2.09561 0.00000 0.00001 -0.00003 -0.00002 2.09559 A14 2.09100 0.00000 0.00000 0.00000 0.00000 2.09099 A15 2.09657 0.00000 -0.00001 0.00003 0.00003 2.09659 A16 2.08376 0.00000 -0.00001 0.00002 0.00001 2.08377 A17 2.09945 0.00000 0.00000 -0.00001 -0.00001 2.09944 A18 2.09995 0.00000 0.00001 -0.00001 0.00001 2.09996 A19 2.10058 0.00000 0.00000 0.00001 0.00001 2.10059 A20 2.09557 0.00000 0.00000 -0.00002 -0.00002 2.09555 A21 2.08701 0.00000 0.00000 0.00001 0.00001 2.08702 A22 2.10811 0.00000 0.00002 -0.00002 0.00000 2.10811 A23 2.09065 0.00001 0.00002 0.00003 0.00004 2.09069 A24 2.08437 0.00000 -0.00004 -0.00001 -0.00004 2.08433 A25 2.14414 0.00002 0.00003 0.00002 0.00004 2.14418 A26 2.07462 -0.00001 0.00001 -0.00001 -0.00001 2.07461 A27 2.06435 -0.00001 -0.00003 0.00000 -0.00004 2.06432 A28 2.10811 0.00000 0.00002 -0.00002 0.00000 2.10811 A29 2.09065 0.00001 0.00002 0.00003 0.00004 2.09069 A30 2.08437 0.00000 -0.00004 -0.00001 -0.00004 2.08433 A31 2.10058 0.00000 0.00000 0.00001 0.00001 2.10059 A32 2.08701 0.00000 0.00000 0.00001 0.00001 2.08702 A33 2.09557 0.00000 0.00000 -0.00002 -0.00002 2.09555 A34 2.08376 0.00000 -0.00001 0.00002 0.00001 2.08377 A35 2.09995 0.00000 0.00001 -0.00001 0.00001 2.09996 A36 2.09945 0.00000 0.00000 -0.00001 -0.00001 2.09944 A37 2.09561 0.00000 0.00001 -0.00003 -0.00002 2.09559 A38 2.09657 0.00000 -0.00001 0.00003 0.00003 2.09659 A39 2.09100 0.00000 0.00000 0.00000 0.00000 2.09099 A40 2.11393 0.00001 0.00002 0.00002 0.00004 2.11397 A41 2.08334 -0.00001 -0.00001 -0.00004 -0.00005 2.08329 A42 2.08592 0.00000 -0.00001 0.00002 0.00001 2.08593 A43 2.07462 -0.00001 0.00001 -0.00001 -0.00001 2.07461 A44 2.14414 0.00002 0.00003 0.00002 0.00004 2.14418 A45 2.06435 -0.00001 -0.00003 0.00000 -0.00004 2.06432 A46 2.11393 0.00001 0.00002 0.00002 0.00004 2.11397 A47 2.08334 -0.00001 -0.00001 -0.00004 -0.00005 2.08329 A48 2.08592 0.00000 -0.00001 0.00002 0.00001 2.08593 A49 2.09561 0.00000 0.00001 -0.00003 -0.00002 2.09559 A50 2.09100 0.00000 0.00000 0.00000 0.00000 2.09099 A51 2.09657 0.00000 -0.00001 0.00003 0.00003 2.09659 A52 2.08376 0.00000 -0.00001 0.00002 0.00001 2.08377 A53 2.09945 0.00000 0.00000 -0.00001 -0.00001 2.09944 A54 2.09995 0.00000 0.00001 -0.00001 0.00001 2.09996 A55 2.10058 0.00000 0.00000 0.00001 0.00001 2.10059 A56 2.09557 0.00000 0.00000 -0.00002 -0.00002 2.09555 A57 2.08701 0.00000 0.00000 0.00001 0.00001 2.08702 A58 2.10811 0.00000 0.00002 -0.00002 0.00000 2.10811 A59 2.09065 0.00001 0.00002 0.00003 0.00004 2.09069 A60 2.08437 0.00000 -0.00004 -0.00001 -0.00004 2.08433 D1 2.63215 -0.00001 -0.00085 -0.00024 -0.00109 2.63107 D2 -0.52309 0.00000 -0.00087 -0.00006 -0.00093 -0.52402 D3 -1.38328 0.00000 -0.00057 -0.00045 -0.00102 -1.38430 D4 1.74466 0.00000 -0.00059 -0.00027 -0.00086 1.74380 D5 0.62443 0.00000 -0.00071 -0.00034 -0.00105 0.62338 D6 -2.53081 0.00000 -0.00073 -0.00016 -0.00089 -2.53170 D7 1.74466 0.00000 -0.00059 -0.00027 -0.00086 1.74380 D8 -1.38328 0.00000 -0.00057 -0.00045 -0.00102 -1.38430 D9 -0.52309 0.00000 -0.00087 -0.00006 -0.00093 -0.52402 D10 2.63215 -0.00001 -0.00085 -0.00024 -0.00109 2.63107 D11 -2.53081 0.00000 -0.00073 -0.00016 -0.00089 -2.53170 D12 0.62443 0.00000 -0.00071 -0.00034 -0.00105 0.62338 D13 2.63215 -0.00001 -0.00085 -0.00024 -0.00109 2.63107 D14 -0.52309 0.00000 -0.00087 -0.00006 -0.00093 -0.52402 D15 -1.38328 0.00000 -0.00057 -0.00045 -0.00102 -1.38430 D16 1.74466 0.00000 -0.00059 -0.00027 -0.00086 1.74380 D17 0.62443 0.00000 -0.00071 -0.00034 -0.00105 0.62338 D18 -2.53081 0.00000 -0.00073 -0.00016 -0.00089 -2.53170 D19 3.12415 0.00000 -0.00005 -0.00011 -0.00016 3.12399 D20 -0.01471 -0.00001 -0.00001 -0.00028 -0.00029 -0.01501 D21 -0.00442 -0.00001 -0.00003 -0.00028 -0.00031 -0.00473 D22 3.13990 -0.00001 0.00001 -0.00046 -0.00045 3.13946 D23 -3.12059 0.00001 0.00004 0.00033 0.00037 -3.12021 D24 0.03249 0.00001 0.00010 0.00026 0.00037 0.03286 D25 0.00743 0.00001 0.00002 0.00051 0.00053 0.00796 D26 -3.12268 0.00001 0.00008 0.00044 0.00053 -3.12215 D27 -0.00097 0.00000 0.00002 -0.00011 -0.00009 -0.00106 D28 3.13689 0.00000 0.00001 0.00002 0.00003 3.13692 D29 3.13789 0.00000 -0.00002 0.00007 0.00005 3.13794 D30 -0.00743 0.00000 -0.00003 0.00020 0.00017 -0.00726 D31 0.00342 0.00001 0.00000 0.00027 0.00027 0.00369 D32 3.13806 0.00000 -0.00005 0.00026 0.00022 3.13827 D33 -3.13443 0.00000 0.00001 0.00014 0.00015 -3.13428 D34 0.00021 0.00000 -0.00003 0.00013 0.00010 0.00030 D35 -0.00042 0.00000 -0.00001 -0.00004 -0.00005 -0.00047 D36 3.13440 0.00000 -0.00001 -0.00012 -0.00013 3.13427 D37 -3.13506 0.00000 0.00004 -0.00003 0.00000 -3.13505 D38 -0.00024 0.00000 0.00003 -0.00011 -0.00008 -0.00032 D39 -0.00511 -0.00001 0.00000 -0.00036 -0.00036 -0.00547 D40 3.12504 -0.00001 -0.00006 -0.00029 -0.00035 3.12469 D41 -3.13996 -0.00001 0.00000 -0.00028 -0.00028 -3.14024 D42 -0.00982 0.00000 -0.00006 -0.00021 -0.00027 -0.01008 D43 -3.12059 0.00001 0.00004 0.00033 0.00037 -3.12021 D44 0.03249 0.00001 0.00010 0.00026 0.00037 0.03286 D45 0.00743 0.00001 0.00002 0.00051 0.00053 0.00796 D46 -3.12268 0.00001 0.00008 0.00044 0.00053 -3.12215 D47 3.12415 0.00000 -0.00005 -0.00011 -0.00016 3.12399 D48 -0.01471 -0.00001 -0.00001 -0.00028 -0.00029 -0.01501 D49 -0.00442 -0.00001 -0.00003 -0.00028 -0.00031 -0.00473 D50 3.13990 -0.00001 0.00001 -0.00046 -0.00045 3.13946 D51 -0.00511 -0.00001 0.00000 -0.00036 -0.00036 -0.00547 D52 -3.13996 -0.00001 0.00000 -0.00028 -0.00028 -3.14024 D53 3.12504 -0.00001 -0.00006 -0.00029 -0.00035 3.12469 D54 -0.00982 0.00000 -0.00006 -0.00021 -0.00027 -0.01008 D55 -0.00042 0.00000 -0.00001 -0.00004 -0.00005 -0.00047 D56 -3.13506 0.00000 0.00004 -0.00003 0.00000 -3.13505 D57 3.13440 0.00000 -0.00001 -0.00012 -0.00013 3.13427 D58 -0.00024 0.00000 0.00003 -0.00011 -0.00008 -0.00032 D59 0.00342 0.00001 0.00000 0.00027 0.00027 0.00369 D60 -3.13443 0.00000 0.00001 0.00014 0.00015 -3.13428 D61 3.13806 0.00000 -0.00005 0.00026 0.00022 3.13827 D62 0.00021 0.00000 -0.00003 0.00013 0.00010 0.00030 D63 -0.00097 0.00000 0.00002 -0.00011 -0.00009 -0.00106 D64 3.13789 0.00000 -0.00002 0.00007 0.00005 3.13794 D65 3.13689 0.00000 0.00001 0.00002 0.00003 3.13692 D66 -0.00743 0.00000 -0.00003 0.00020 0.00017 -0.00726 D67 3.12415 0.00000 -0.00005 -0.00011 -0.00016 3.12399 D68 -0.01471 -0.00001 -0.00001 -0.00028 -0.00029 -0.01501 D69 -0.00442 -0.00001 -0.00003 -0.00028 -0.00031 -0.00473 D70 3.13990 -0.00001 0.00001 -0.00046 -0.00045 3.13946 D71 -3.12059 0.00001 0.00004 0.00033 0.00037 -3.12021 D72 0.03249 0.00001 0.00010 0.00026 0.00037 0.03286 D73 0.00743 0.00001 0.00002 0.00051 0.00053 0.00796 D74 -3.12268 0.00001 0.00008 0.00044 0.00053 -3.12215 D75 -0.00097 0.00000 0.00002 -0.00011 -0.00009 -0.00106 D76 3.13689 0.00000 0.00001 0.00002 0.00003 3.13692 D77 3.13789 0.00000 -0.00002 0.00007 0.00005 3.13794 D78 -0.00743 0.00000 -0.00003 0.00020 0.00017 -0.00726 D79 0.00342 0.00001 0.00000 0.00027 0.00027 0.00369 D80 3.13806 0.00000 -0.00005 0.00026 0.00022 3.13827 D81 -3.13443 0.00000 0.00001 0.00014 0.00015 -3.13428 D82 0.00021 0.00000 -0.00003 0.00013 0.00010 0.00030 D83 -0.00042 0.00000 -0.00001 -0.00004 -0.00005 -0.00047 D84 3.13440 0.00000 -0.00001 -0.00012 -0.00013 3.13427 D85 -3.13506 0.00000 0.00004 -0.00003 0.00000 -3.13505 D86 -0.00024 0.00000 0.00003 -0.00011 -0.00008 -0.00032 D87 -0.00511 -0.00001 0.00000 -0.00036 -0.00036 -0.00547 D88 3.12504 -0.00001 -0.00006 -0.00029 -0.00035 3.12469 D89 -3.13996 -0.00001 0.00000 -0.00028 -0.00028 -3.14024 D90 -0.00982 0.00000 -0.00006 -0.00021 -0.00027 -0.01008 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004756 0.001800 NO RMS Displacement 0.001238 0.001200 NO Predicted change in Energy=-1.123109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076001 0.064285 0.030532 2 6 0 -0.037525 0.051506 1.559279 3 6 0 1.199678 -0.046710 2.202382 4 6 0 1.290756 -0.041582 3.588526 5 6 0 0.138708 0.063829 4.362816 6 6 0 -1.097872 0.158931 3.736077 7 6 0 -1.185048 0.149544 2.345819 8 1 0 -2.157830 0.208598 1.873286 9 1 0 -2.002466 0.234609 4.328360 10 1 0 0.205340 0.065092 5.444306 11 1 0 2.260818 -0.123254 4.064978 12 1 0 2.103674 -0.125844 1.607595 13 6 0 -1.367346 -0.523637 -0.539985 14 6 0 -2.425178 0.266954 -0.988340 15 6 0 -3.592792 -0.314730 -1.477040 16 6 0 -3.718987 -1.697517 -1.531354 17 6 0 -2.667172 -2.497262 -1.093241 18 6 0 -1.506044 -1.913127 -0.603052 19 1 0 -0.693153 -2.545029 -0.260778 20 1 0 -2.750172 -3.577044 -1.136594 21 1 0 -4.625085 -2.149346 -1.917228 22 1 0 -4.402260 0.318384 -1.821635 23 1 0 -2.336799 1.346228 -0.967462 24 6 0 0.273969 1.428691 -0.564975 25 6 0 0.872882 1.480656 -1.826918 26 6 0 1.191476 2.695273 -2.420988 27 6 0 0.914138 3.888813 -1.760386 28 6 0 0.321803 3.851150 -0.503924 29 6 0 0.007459 2.630862 0.089870 30 1 0 -0.439477 2.618632 1.076367 31 1 0 0.107279 4.773633 0.023165 32 1 0 1.163932 4.838148 -2.219111 33 1 0 1.659470 2.710569 -3.398458 34 1 0 1.089907 0.555915 -2.351320 35 1 0 0.723075 -0.611605 -0.290483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529285 0.000000 3 C 2.521232 1.397819 0.000000 4 C 3.812945 2.427104 1.389142 0.000000 5 C 4.337601 2.809097 2.409430 1.392067 0.000000 6 C 3.845028 2.423701 2.770062 2.401566 1.389595 7 C 2.568620 1.394656 2.397084 2.776771 2.414116 8 H 2.783986 2.149179 3.383245 3.859712 3.390104 9 H 4.712919 3.400343 3.853914 3.386583 2.148250 10 H 5.421079 3.892634 3.392827 2.152539 1.083541 11 H 4.666117 3.404622 2.145027 1.083835 2.151060 12 H 2.697083 2.149074 1.085008 2.142901 3.389441 13 C 1.529285 2.550710 3.786508 4.933810 5.162438 14 C 2.568620 3.498238 4.839285 5.903479 5.937141 15 C 3.845028 4.689700 6.047954 7.041562 6.940555 16 C 4.337601 5.115102 6.392122 7.352062 7.261226 17 C 3.812945 4.521850 5.640821 6.604127 6.648361 18 C 2.521232 3.269864 4.321447 5.375323 5.592263 19 H 2.697083 3.237971 3.986423 5.002028 5.373617 20 H 4.666117 5.271866 6.262055 7.152297 7.200354 21 H 5.421079 6.162432 7.437751 8.351836 8.187235 22 H 4.712919 5.527452 6.907077 7.861924 7.676759 23 H 2.783986 3.653408 4.949228 5.986835 6.015359 24 C 1.529285 2.550710 3.269864 4.521850 5.115102 25 C 2.521232 3.786508 4.321447 5.640821 6.392122 26 C 3.812945 4.933810 5.375323 6.604127 7.352062 27 C 4.337601 5.162438 5.592263 6.648361 7.261226 28 C 3.845028 4.338574 4.825771 5.730652 6.169480 29 C 2.568620 2.968883 3.612961 4.585782 4.986477 30 H 2.783986 2.642898 3.325476 4.047392 4.202626 31 H 4.712919 4.967806 5.401669 6.107267 6.404359 32 H 5.421079 6.215438 6.588833 7.586600 8.195546 33 H 4.666117 5.876186 6.259665 7.518526 8.339983 34 H 2.697083 4.101014 4.594715 5.973199 6.799010 35 H 1.094714 2.107094 2.600121 3.961552 4.738236 6 7 8 9 10 6 C 0.000000 7 C 1.393020 0.000000 8 H 2.143821 1.083087 0.000000 9 H 1.083890 2.146131 2.460123 0.000000 10 H 2.150630 3.397195 4.284547 2.479613 0.000000 11 H 3.386533 3.860560 4.943490 4.286378 2.482541 12 H 3.855053 3.381791 4.282856 4.938915 4.284913 13 C 4.338574 2.968883 2.642898 4.967806 6.215438 14 C 4.908516 3.559259 2.874680 5.333576 6.952647 15 C 5.798756 4.541698 3.682074 6.044301 7.904119 16 C 6.169480 4.986477 4.202626 6.404359 8.195546 17 C 5.730652 4.585782 4.047392 6.107267 7.586600 18 C 4.825771 3.612961 3.325476 5.401669 6.588833 19 H 4.842526 3.781142 3.779149 5.522761 6.337823 20 H 6.358501 5.335191 4.872508 6.704736 8.081364 21 H 7.051896 5.940734 5.100514 7.181138 9.079037 22 H 6.467810 5.267507 4.324576 6.602157 8.607440 23 H 5.006785 3.706267 3.065303 5.421550 7.015308 24 C 4.689700 3.498238 3.653408 5.527452 6.162432 25 C 6.047954 4.839285 4.949228 6.907077 7.437751 26 C 7.041562 5.903479 5.986835 7.861924 8.351836 27 C 6.940555 5.937141 6.015359 7.676759 8.187235 28 C 5.798756 4.908516 5.006785 6.467810 7.051896 29 C 4.541698 3.559259 3.706267 5.267507 5.940734 30 H 3.682074 2.874680 3.065303 4.324576 5.100514 31 H 6.044301 5.333576 5.421550 6.602157 7.181138 32 H 7.904119 6.952647 7.015308 8.607440 9.079037 33 H 8.063211 6.902670 6.973013 8.901903 9.343849 34 H 6.480769 5.234851 5.340010 7.367777 7.860988 35 H 4.485839 3.342210 3.695164 5.429398 5.797738 11 12 13 14 15 11 H 0.000000 12 H 2.462404 0.000000 13 C 5.876186 4.101014 0.000000 14 C 6.902670 5.234851 1.394656 0.000000 15 C 8.063211 6.480769 2.423701 1.393020 0.000000 16 C 8.339983 6.799010 2.809097 2.414116 1.389595 17 C 7.518526 5.973199 2.427104 2.776771 2.401566 18 C 6.259665 4.594715 1.397819 2.397084 2.770062 19 H 5.770885 4.143129 2.149074 3.381791 3.855053 20 H 8.005938 6.557528 3.404622 3.860560 3.386533 21 H 9.343849 7.860988 3.892634 3.397195 2.150630 22 H 8.901903 7.367777 3.400343 2.146131 1.083890 23 H 6.973013 5.340010 2.149179 1.083087 2.143821 24 C 5.271866 3.237971 2.550710 2.968883 4.338574 25 C 6.262055 3.986423 3.269864 3.612961 4.825771 26 C 7.152297 5.002028 4.521850 4.585782 5.730652 27 C 7.200354 5.373617 5.115102 4.986477 6.169480 28 C 6.358501 4.842526 4.689700 4.541698 5.798756 29 C 5.335191 3.781142 3.498238 3.559259 4.908516 30 H 4.872508 3.779149 3.653408 3.706267 5.006785 31 H 6.704736 5.522761 5.527452 5.267507 6.467810 32 H 8.081364 6.337823 6.162432 5.940734 7.051896 33 H 8.005938 5.770885 5.271866 5.335191 6.358501 34 H 6.557528 4.143129 3.237971 3.781142 4.842526 35 H 4.644694 2.396814 2.107094 3.342210 4.485839 16 17 18 19 20 16 C 0.000000 17 C 1.392067 0.000000 18 C 2.409430 1.389142 0.000000 19 H 3.389441 2.142901 1.085008 0.000000 20 H 2.151060 1.083835 2.145027 2.462404 0.000000 21 H 1.083541 2.152539 3.392827 4.284913 2.482541 22 H 2.148250 3.386583 3.853914 4.938915 4.286378 23 H 3.390104 3.859712 3.383245 4.282856 4.943490 24 C 5.162438 4.933810 3.786508 4.101014 5.876186 25 C 5.592263 5.375323 4.321447 4.594715 6.259665 26 C 6.648361 6.604127 5.640821 5.973199 7.518526 27 C 7.261226 7.352062 6.392122 6.799010 8.339983 28 C 6.940555 7.041562 6.047954 6.480769 8.063211 29 C 5.937141 5.903479 4.839285 5.234851 6.902670 30 H 6.015359 5.986835 4.949228 5.340010 6.973013 31 H 7.676759 7.861924 6.907077 7.367777 8.901903 32 H 8.187235 8.351836 7.437751 7.860988 9.343849 33 H 7.200354 7.152297 6.262055 6.557528 8.005938 34 H 5.373617 5.002028 3.986423 4.143129 5.770885 35 H 4.738236 3.961552 2.600121 2.396814 4.644694 21 22 23 24 25 21 H 0.000000 22 H 2.479613 0.000000 23 H 4.284547 2.460123 0.000000 24 C 6.215438 4.967806 2.642898 0.000000 25 C 6.588833 5.401669 3.325476 1.397819 0.000000 26 C 7.586600 6.107267 4.047392 2.427104 1.389142 27 C 8.195546 6.404359 4.202626 2.809097 2.409430 28 C 7.904119 6.044301 3.682074 2.423701 2.770062 29 C 6.952647 5.333576 2.874680 1.394656 2.397084 30 H 7.015308 5.421550 3.065303 2.149179 3.383245 31 H 8.607440 6.602157 4.324576 3.400343 3.853914 32 H 9.079037 7.181138 5.100514 3.892634 3.392827 33 H 8.081364 6.704736 4.872508 3.404622 2.145027 34 H 6.337823 5.522761 3.779149 2.149074 1.085008 35 H 5.797738 5.429398 3.695164 2.107094 2.600121 26 27 28 29 30 26 C 0.000000 27 C 1.392067 0.000000 28 C 2.401566 1.389595 0.000000 29 C 2.776771 2.414116 1.393020 0.000000 30 H 3.859712 3.390104 2.143821 1.083087 0.000000 31 H 3.386583 2.148250 1.083890 2.146131 2.460123 32 H 2.152539 1.083541 2.150630 3.397195 4.284547 33 H 1.083835 2.151060 3.386533 3.860560 4.943490 34 H 2.142901 3.389441 3.855053 3.381791 4.282856 35 H 3.961552 4.738236 4.485839 3.342210 3.695164 31 32 33 34 35 31 H 0.000000 32 H 2.479613 0.000000 33 H 4.286378 2.482541 0.000000 34 H 4.938915 4.284913 2.462404 0.000000 35 H 5.429398 5.797738 4.644694 2.396814 0.000000 Stoichiometry C19H16 Framework group C3[C3(CH),X(C18H15)] Deg. of freedom 33 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.727058 2 6 0 0.000000 1.472653 0.314742 3 6 0 0.714632 2.390454 1.089882 4 6 0 0.763583 3.735654 0.746723 5 6 0 0.095366 4.191186 -0.386338 6 6 0 -0.621408 3.289738 -1.163899 7 6 0 -0.671069 1.942277 -0.814056 8 1 0 -1.247198 1.255597 -1.422023 9 1 0 -1.151370 3.633709 -2.044605 10 1 0 0.128613 5.240207 -0.655617 11 1 0 1.320612 4.429560 1.365521 12 1 0 1.241587 2.044578 1.973019 13 6 0 -1.275355 -0.736327 0.314742 14 6 0 -1.346527 -1.552301 -0.814056 15 6 0 -2.538292 -2.183024 -1.163899 16 6 0 -3.677356 -2.013003 -0.386338 17 6 0 -3.616962 -1.206545 0.746723 18 6 0 -2.427510 -0.576338 1.089882 19 1 0 -2.391450 0.052957 1.973019 20 1 0 -4.496417 -1.071096 1.365521 21 1 0 -4.602458 -2.508721 -0.655617 22 1 0 -2.571199 -2.813970 -2.044605 23 1 0 -0.463780 -1.707904 -1.422023 24 6 0 1.275355 -0.736327 0.314742 25 6 0 1.712878 -1.814116 1.089882 26 6 0 2.853380 -2.529109 0.746723 27 6 0 3.581990 -2.178182 -0.386338 28 6 0 3.159701 -1.106713 -1.163899 29 6 0 2.017596 -0.389976 -0.814056 30 1 0 1.710978 0.452307 -1.422023 31 1 0 3.722569 -0.819739 -2.044605 32 1 0 4.473846 -2.731485 -0.655617 33 1 0 3.175805 -3.358464 1.365521 34 1 0 1.149863 -2.097535 1.973019 35 1 0 0.000000 0.000000 1.821772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864874 0.3864874 0.2264094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 647 symmetry adapted cartesian basis functions of A symmetry. There are 609 symmetry adapted basis functions of A symmetry. 609 basis functions, 926 primitive gaussians, 647 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1282.5464817915 Hartrees. NAtoms= 35 NActive= 35 NUniq= 13 SFac= 4.00D+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. GSVD: received Info= 1 from GESDD. NBasis= 609 RedAO= T EigKep= 1.11D-06 NBF= 609 NBsUse= 606 1.00D-06 EigRej= 8.75D-07 NBFU= 606 Initial guess from the checkpoint file: "/scratch/webmo-13362/124475/Gau-29682.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) 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. DSYEVD-2 returned Info= 276791 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. DSYEVD-2 returned Info= 185134 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. SCF Done: E(RB3LYP) = -733.863963716 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000644 -0.000000544 -0.000000259 2 6 0.000022962 -0.000011119 -0.000004732 3 6 -0.000011745 0.000008850 -0.000015371 4 6 -0.000003783 0.000012421 0.000020191 5 6 0.000029052 0.000000960 -0.000001889 6 6 -0.000006443 0.000001739 -0.000025207 7 6 -0.000011512 0.000014388 0.000029100 8 1 0.000004633 -0.000001030 0.000000814 9 1 0.000007362 0.000005273 0.000004769 10 1 0.000005340 0.000011874 -0.000000218 11 1 0.000004736 0.000005350 -0.000004513 12 1 0.000001712 0.000002241 -0.000003319 13 6 0.000015613 -0.000020446 -0.000003387 14 6 -0.000034420 0.000001246 -0.000000253 15 6 0.000018909 0.000015206 0.000009548 16 6 0.000009904 -0.000026268 0.000007774 17 6 -0.000023653 -0.000002870 0.000002926 18 6 0.000005905 0.000017100 0.000011192 19 1 0.000002407 -0.000000235 0.000003622 20 1 0.000003021 -0.000002393 0.000007522 21 1 -0.000003227 -0.000004035 0.000011953 22 1 -0.000004104 -0.000008188 0.000004569 23 1 0.000001124 -0.000004675 -0.000000243 24 6 0.000016200 -0.000014766 -0.000013885 25 6 -0.000015028 -0.000008299 0.000012563 26 6 -0.000008370 0.000020735 -0.000008732 27 6 0.000007397 -0.000013900 -0.000024507 28 6 -0.000008930 -0.000019936 0.000014239 29 6 -0.000010608 0.000032190 -0.000006133 30 1 0.000002517 -0.000001294 -0.000003895 31 1 -0.000001682 0.000001581 -0.000009971 32 1 -0.000009491 -0.000001598 -0.000008771 33 1 -0.000004523 -0.000005694 -0.000004308 34 1 -0.000002280 -0.000003561 -0.000001042 35 1 0.000000360 -0.000000304 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034420 RMS 0.000011717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016472 RMS 0.000004590 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= -1.33D-07 DEPred=-1.12D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.79D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00321 0.00547 0.00547 0.01462 0.01462 Eigenvalues --- 0.01585 0.01962 0.02099 0.02099 0.02108 Eigenvalues --- 0.02116 0.02116 0.02124 0.02124 0.02130 Eigenvalues --- 0.02130 0.02132 0.02134 0.02134 0.02139 Eigenvalues --- 0.02140 0.02140 0.02143 0.02143 0.02143 Eigenvalues --- 0.02149 0.02151 0.02151 0.02157 0.02417 Eigenvalues --- 0.05593 0.06533 0.06533 0.15725 0.15941 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16149 0.19547 0.19547 Eigenvalues --- 0.21861 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22023 0.23471 0.23471 0.23652 0.24998 Eigenvalues --- 0.24998 0.26062 0.30704 0.30704 0.32582 Eigenvalues --- 0.33677 0.35026 0.35035 0.35035 0.35203 Eigenvalues --- 0.35203 0.35281 0.35281 0.35284 0.35289 Eigenvalues --- 0.35289 0.35307 0.35328 0.35328 0.35362 Eigenvalues --- 0.35563 0.40497 0.41801 0.41801 0.41895 Eigenvalues --- 0.41952 0.41952 0.42706 0.45767 0.45767 Eigenvalues --- 0.45903 0.45966 0.45966 0.46215 0.46215 Eigenvalues --- 0.46254 0.46477 0.46477 0.47668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13330 -0.09117 -0.06803 0.02776 -0.00185 Iteration 1 RMS(Cart)= 0.00017163 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 8.29D-10 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88993 0.00000 0.00002 -0.00001 0.00000 2.88993 R2 2.88993 0.00000 0.00002 -0.00001 0.00000 2.88993 R3 2.88993 0.00000 0.00002 -0.00001 0.00000 2.88993 R4 2.06871 0.00000 0.00001 0.00000 0.00000 2.06871 R5 2.64150 -0.00001 -0.00002 -0.00001 -0.00004 2.64146 R6 2.63552 0.00002 0.00002 0.00003 0.00005 2.63557 R7 2.62510 0.00001 0.00000 0.00004 0.00003 2.62513 R8 2.05037 0.00000 -0.00001 0.00001 0.00000 2.05037 R9 2.63062 -0.00001 -0.00003 -0.00001 -0.00004 2.63058 R10 2.04815 0.00000 -0.00001 0.00000 0.00000 2.04815 R11 2.62595 0.00001 -0.00001 0.00004 0.00004 2.62599 R12 2.04760 0.00000 -0.00001 0.00001 0.00000 2.04760 R13 2.63243 -0.00002 -0.00004 -0.00001 -0.00005 2.63238 R14 2.04826 0.00000 -0.00001 0.00001 0.00000 2.04826 R15 2.04674 0.00000 -0.00001 0.00001 0.00000 2.04673 R16 2.63552 0.00002 0.00002 0.00003 0.00005 2.63557 R17 2.64150 -0.00001 -0.00002 -0.00001 -0.00004 2.64146 R18 2.63243 -0.00002 -0.00004 -0.00001 -0.00005 2.63238 R19 2.04674 0.00000 -0.00001 0.00001 0.00000 2.04673 R20 2.62595 0.00001 -0.00001 0.00004 0.00004 2.62599 R21 2.04826 0.00000 -0.00001 0.00001 0.00000 2.04826 R22 2.63062 -0.00001 -0.00003 -0.00001 -0.00004 2.63058 R23 2.04760 0.00000 -0.00001 0.00001 0.00000 2.04760 R24 2.62510 0.00001 0.00000 0.00004 0.00003 2.62513 R25 2.04815 0.00000 -0.00001 0.00000 0.00000 2.04815 R26 2.05037 0.00000 -0.00001 0.00001 0.00000 2.05037 R27 2.64150 -0.00001 -0.00002 -0.00001 -0.00004 2.64146 R28 2.63552 0.00002 0.00002 0.00003 0.00005 2.63557 R29 2.62510 0.00001 0.00000 0.00004 0.00003 2.62513 R30 2.05037 0.00000 -0.00001 0.00001 0.00000 2.05037 R31 2.63062 -0.00001 -0.00003 -0.00001 -0.00004 2.63058 R32 2.04815 0.00000 -0.00001 0.00000 0.00000 2.04815 R33 2.62595 0.00001 -0.00001 0.00004 0.00004 2.62599 R34 2.04760 0.00000 -0.00001 0.00001 0.00000 2.04760 R35 2.63243 -0.00002 -0.00004 -0.00001 -0.00005 2.63238 R36 2.04826 0.00000 -0.00001 0.00001 0.00000 2.04826 R37 2.04674 0.00000 -0.00001 0.00001 0.00000 2.04673 A1 1.97247 0.00000 -0.00002 0.00000 -0.00001 1.97246 A2 1.97247 0.00000 -0.00002 0.00000 -0.00001 1.97246 A3 1.84379 0.00000 0.00002 0.00000 0.00001 1.84380 A4 1.97247 0.00000 -0.00002 0.00000 -0.00001 1.97246 A5 1.84379 0.00000 0.00002 0.00000 0.00001 1.84380 A6 1.84379 0.00000 0.00002 0.00000 0.00001 1.84380 A7 2.07461 0.00000 0.00001 -0.00001 0.00000 2.07461 A8 2.14418 0.00000 0.00001 0.00000 0.00001 2.14419 A9 2.06432 0.00000 -0.00002 0.00001 -0.00001 2.06431 A10 2.11397 0.00000 0.00001 0.00001 0.00002 2.11399 A11 2.08329 0.00000 -0.00001 0.00000 -0.00002 2.08327 A12 2.08593 0.00000 0.00000 0.00000 0.00000 2.08592 A13 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A14 2.09099 0.00000 0.00000 -0.00001 -0.00001 2.09099 A15 2.09659 0.00000 0.00000 0.00001 0.00002 2.09661 A16 2.08377 0.00000 0.00000 -0.00001 0.00000 2.08377 A17 2.09944 0.00000 0.00000 0.00002 0.00001 2.09945 A18 2.09996 0.00000 0.00000 -0.00001 -0.00001 2.09995 A19 2.10059 0.00000 0.00000 0.00001 0.00001 2.10061 A20 2.09555 0.00000 0.00000 -0.00003 -0.00003 2.09552 A21 2.08702 0.00000 0.00000 0.00001 0.00002 2.08704 A22 2.10811 0.00000 0.00001 -0.00001 -0.00001 2.10810 A23 2.09069 0.00000 0.00001 -0.00002 -0.00001 2.09068 A24 2.08433 0.00000 -0.00001 0.00003 0.00002 2.08435 A25 2.14418 0.00000 0.00001 0.00000 0.00001 2.14419 A26 2.07461 0.00000 0.00001 -0.00001 0.00000 2.07461 A27 2.06432 0.00000 -0.00002 0.00001 -0.00001 2.06431 A28 2.10811 0.00000 0.00001 -0.00001 -0.00001 2.10810 A29 2.09069 0.00000 0.00001 -0.00002 -0.00001 2.09068 A30 2.08433 0.00000 -0.00001 0.00003 0.00002 2.08435 A31 2.10059 0.00000 0.00000 0.00001 0.00001 2.10061 A32 2.08702 0.00000 0.00000 0.00001 0.00002 2.08704 A33 2.09555 0.00000 0.00000 -0.00003 -0.00003 2.09552 A34 2.08377 0.00000 0.00000 -0.00001 0.00000 2.08377 A35 2.09996 0.00000 0.00000 -0.00001 -0.00001 2.09995 A36 2.09944 0.00000 0.00000 0.00002 0.00001 2.09945 A37 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A38 2.09659 0.00000 0.00000 0.00001 0.00002 2.09661 A39 2.09099 0.00000 0.00000 -0.00001 -0.00001 2.09099 A40 2.11397 0.00000 0.00001 0.00001 0.00002 2.11399 A41 2.08329 0.00000 -0.00001 0.00000 -0.00002 2.08327 A42 2.08593 0.00000 0.00000 0.00000 0.00000 2.08592 A43 2.07461 0.00000 0.00001 -0.00001 0.00000 2.07461 A44 2.14418 0.00000 0.00001 0.00000 0.00001 2.14419 A45 2.06432 0.00000 -0.00002 0.00001 -0.00001 2.06431 A46 2.11397 0.00000 0.00001 0.00001 0.00002 2.11399 A47 2.08329 0.00000 -0.00001 0.00000 -0.00002 2.08327 A48 2.08593 0.00000 0.00000 0.00000 0.00000 2.08592 A49 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A50 2.09099 0.00000 0.00000 -0.00001 -0.00001 2.09099 A51 2.09659 0.00000 0.00000 0.00001 0.00002 2.09661 A52 2.08377 0.00000 0.00000 -0.00001 0.00000 2.08377 A53 2.09944 0.00000 0.00000 0.00002 0.00001 2.09945 A54 2.09996 0.00000 0.00000 -0.00001 -0.00001 2.09995 A55 2.10059 0.00000 0.00000 0.00001 0.00001 2.10061 A56 2.09555 0.00000 0.00000 -0.00003 -0.00003 2.09552 A57 2.08702 0.00000 0.00000 0.00001 0.00002 2.08704 A58 2.10811 0.00000 0.00001 -0.00001 -0.00001 2.10810 A59 2.09069 0.00000 0.00001 -0.00002 -0.00001 2.09068 A60 2.08433 0.00000 -0.00001 0.00003 0.00002 2.08435 D1 2.63107 0.00000 -0.00003 0.00003 0.00000 2.63107 D2 -0.52402 0.00000 -0.00009 -0.00007 -0.00017 -0.52419 D3 -1.38430 0.00000 -0.00008 0.00004 -0.00004 -1.38434 D4 1.74380 0.00000 -0.00014 -0.00006 -0.00021 1.74359 D5 0.62338 0.00000 -0.00005 0.00003 -0.00002 0.62336 D6 -2.53170 0.00000 -0.00012 -0.00007 -0.00019 -2.53189 D7 1.74380 0.00000 -0.00014 -0.00006 -0.00021 1.74359 D8 -1.38430 0.00000 -0.00008 0.00004 -0.00004 -1.38434 D9 -0.52402 0.00000 -0.00009 -0.00007 -0.00017 -0.52419 D10 2.63107 0.00000 -0.00003 0.00003 0.00000 2.63107 D11 -2.53170 0.00000 -0.00012 -0.00007 -0.00019 -2.53189 D12 0.62338 0.00000 -0.00005 0.00003 -0.00002 0.62336 D13 2.63107 0.00000 -0.00003 0.00003 0.00000 2.63107 D14 -0.52402 0.00000 -0.00009 -0.00007 -0.00017 -0.52419 D15 -1.38430 0.00000 -0.00008 0.00004 -0.00004 -1.38434 D16 1.74380 0.00000 -0.00014 -0.00006 -0.00021 1.74359 D17 0.62338 0.00000 -0.00005 0.00003 -0.00002 0.62336 D18 -2.53170 0.00000 -0.00012 -0.00007 -0.00019 -2.53189 D19 3.12399 0.00000 -0.00009 -0.00007 -0.00015 3.12384 D20 -0.01501 0.00000 -0.00010 -0.00008 -0.00018 -0.01518 D21 -0.00473 0.00000 -0.00002 0.00003 0.00001 -0.00472 D22 3.13946 0.00000 -0.00004 0.00002 -0.00002 3.13944 D23 -3.12021 0.00000 0.00007 0.00004 0.00011 -3.12010 D24 0.03286 0.00000 0.00016 0.00004 0.00020 0.03306 D25 0.00796 0.00000 0.00001 -0.00006 -0.00005 0.00791 D26 -3.12215 0.00000 0.00010 -0.00006 0.00004 -3.12211 D27 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D28 3.13692 0.00000 0.00000 -0.00003 -0.00003 3.13689 D29 3.13794 0.00000 0.00002 0.00003 0.00004 3.13798 D30 -0.00726 0.00000 0.00001 -0.00002 -0.00001 -0.00727 D31 0.00369 0.00000 0.00003 -0.00004 0.00000 0.00369 D32 3.13827 0.00000 0.00002 0.00004 0.00006 3.13834 D33 -3.13428 0.00000 0.00004 0.00001 0.00005 -3.13423 D34 0.00030 0.00000 0.00003 0.00008 0.00012 0.00042 D35 -0.00047 0.00000 -0.00005 0.00001 -0.00004 -0.00051 D36 3.13427 0.00000 -0.00002 0.00003 0.00002 3.13428 D37 -3.13505 0.00000 -0.00004 -0.00006 -0.00010 -3.13516 D38 -0.00032 0.00000 -0.00001 -0.00004 -0.00005 -0.00037 D39 -0.00547 0.00000 0.00003 0.00004 0.00007 -0.00540 D40 3.12469 0.00000 -0.00006 0.00004 -0.00002 3.12466 D41 -3.14024 0.00000 0.00000 0.00002 0.00001 -3.14022 D42 -0.01008 0.00000 -0.00009 0.00002 -0.00008 -0.01016 D43 -3.12021 0.00000 0.00007 0.00004 0.00011 -3.12010 D44 0.03286 0.00000 0.00016 0.00004 0.00020 0.03306 D45 0.00796 0.00000 0.00001 -0.00006 -0.00005 0.00791 D46 -3.12215 0.00000 0.00010 -0.00006 0.00004 -3.12211 D47 3.12399 0.00000 -0.00009 -0.00007 -0.00015 3.12384 D48 -0.01501 0.00000 -0.00010 -0.00008 -0.00018 -0.01518 D49 -0.00473 0.00000 -0.00002 0.00003 0.00001 -0.00472 D50 3.13946 0.00000 -0.00004 0.00002 -0.00002 3.13944 D51 -0.00547 0.00000 0.00003 0.00004 0.00007 -0.00540 D52 -3.14024 0.00000 0.00000 0.00002 0.00001 -3.14022 D53 3.12469 0.00000 -0.00006 0.00004 -0.00002 3.12466 D54 -0.01008 0.00000 -0.00009 0.00002 -0.00008 -0.01016 D55 -0.00047 0.00000 -0.00005 0.00001 -0.00004 -0.00051 D56 -3.13505 0.00000 -0.00004 -0.00006 -0.00010 -3.13516 D57 3.13427 0.00000 -0.00002 0.00003 0.00002 3.13428 D58 -0.00032 0.00000 -0.00001 -0.00004 -0.00005 -0.00037 D59 0.00369 0.00000 0.00003 -0.00004 0.00000 0.00369 D60 -3.13428 0.00000 0.00004 0.00001 0.00005 -3.13423 D61 3.13827 0.00000 0.00002 0.00004 0.00006 3.13834 D62 0.00030 0.00000 0.00003 0.00008 0.00012 0.00042 D63 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D64 3.13794 0.00000 0.00002 0.00003 0.00004 3.13798 D65 3.13692 0.00000 0.00000 -0.00003 -0.00003 3.13689 D66 -0.00726 0.00000 0.00001 -0.00002 -0.00001 -0.00727 D67 3.12399 0.00000 -0.00009 -0.00007 -0.00015 3.12384 D68 -0.01501 0.00000 -0.00010 -0.00008 -0.00018 -0.01518 D69 -0.00473 0.00000 -0.00002 0.00003 0.00001 -0.00472 D70 3.13946 0.00000 -0.00004 0.00002 -0.00002 3.13944 D71 -3.12021 0.00000 0.00007 0.00004 0.00011 -3.12010 D72 0.03286 0.00000 0.00016 0.00004 0.00020 0.03306 D73 0.00796 0.00000 0.00001 -0.00006 -0.00005 0.00791 D74 -3.12215 0.00000 0.00010 -0.00006 0.00004 -3.12211 D75 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D76 3.13692 0.00000 0.00000 -0.00003 -0.00003 3.13689 D77 3.13794 0.00000 0.00002 0.00003 0.00004 3.13798 D78 -0.00726 0.00000 0.00001 -0.00002 -0.00001 -0.00727 D79 0.00369 0.00000 0.00003 -0.00004 0.00000 0.00369 D80 3.13827 0.00000 0.00002 0.00004 0.00006 3.13834 D81 -3.13428 0.00000 0.00004 0.00001 0.00005 -3.13423 D82 0.00030 0.00000 0.00003 0.00008 0.00012 0.00042 D83 -0.00047 0.00000 -0.00005 0.00001 -0.00004 -0.00051 D84 3.13427 0.00000 -0.00002 0.00003 0.00002 3.13428 D85 -3.13505 0.00000 -0.00004 -0.00006 -0.00010 -3.13516 D86 -0.00032 0.00000 -0.00001 -0.00004 -0.00005 -0.00037 D87 -0.00547 0.00000 0.00003 0.00004 0.00007 -0.00540 D88 3.12469 0.00000 -0.00006 0.00004 -0.00002 3.12466 D89 -3.14024 0.00000 0.00000 0.00002 0.00001 -3.14022 D90 -0.01008 0.00000 -0.00009 0.00002 -0.00008 -0.01016 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.033998D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5293 -DE/DX = 0.0 ! ! R3 R(1,24) 1.5293 -DE/DX = 0.0 ! ! R4 R(1,35) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3978 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3947 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3891 -DE/DX = 0.0 ! ! R8 R(3,12) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3921 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.393 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0839 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0831 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3947 -DE/DX = 0.0 ! ! R17 R(13,18) 1.3978 -DE/DX = 0.0 ! ! R18 R(14,15) 1.393 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0831 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3896 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0839 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3921 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0835 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3891 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0838 -DE/DX = 0.0 ! ! R26 R(18,19) 1.085 -DE/DX = 0.0 ! ! R27 R(24,25) 1.3978 -DE/DX = 0.0 ! ! R28 R(24,29) 1.3947 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3891 -DE/DX = 0.0 ! ! R30 R(25,34) 1.085 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3921 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0838 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3896 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0835 -DE/DX = 0.0 ! ! R35 R(28,29) 1.393 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0839 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.0144 -DE/DX = 0.0 ! ! A2 A(2,1,24) 113.0144 -DE/DX = 0.0 ! ! A3 A(2,1,35) 105.6413 -DE/DX = 0.0 ! ! A4 A(13,1,24) 113.0144 -DE/DX = 0.0 ! ! A5 A(13,1,35) 105.6413 -DE/DX = 0.0 ! ! A6 A(24,1,35) 105.6413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8665 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.8526 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2766 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1214 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3637 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5147 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0686 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8052 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1259 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3911 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2888 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.3189 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.355 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0663 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5775 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.7858 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7876 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4233 -DE/DX = 0.0 ! ! A25 A(1,13,14) 122.8526 -DE/DX = 0.0 ! ! A26 A(1,13,18) 118.8665 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.2766 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.7858 -DE/DX = 0.0 ! ! A29 A(13,14,23) 119.7876 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.4233 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.355 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.5775 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.0663 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.3911 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.3189 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.2888 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.0686 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1259 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.8052 -DE/DX = 0.0 ! ! A40 A(13,18,17) 121.1214 -DE/DX = 0.0 ! ! A41 A(13,18,19) 119.3637 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.5147 -DE/DX = 0.0 ! ! A43 A(1,24,25) 118.8665 -DE/DX = 0.0 ! ! A44 A(1,24,29) 122.8526 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.2766 -DE/DX = 0.0 ! ! A46 A(24,25,26) 121.1214 -DE/DX = 0.0 ! ! A47 A(24,25,34) 119.3637 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.5147 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.0686 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.8052 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.1259 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.3911 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.2888 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.3189 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.355 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.0663 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.5775 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.7858 -DE/DX = 0.0 ! ! A59 A(24,29,30) 119.7876 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.4233 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 150.749 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -30.0241 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) -79.3147 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) 99.9122 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 35.7172 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -145.056 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 99.9122 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -79.3147 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -30.0241 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 150.749 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) -145.056 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) 35.7172 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) 150.749 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) -30.0241 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) -79.3147 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) 99.9122 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) 35.7172 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) -145.056 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 178.9917 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -0.8599 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.2708 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) 179.8776 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) -178.7751 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) 1.8828 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.4561 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) -178.886 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.0606 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) 179.7325 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) 179.7907 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) -0.4162 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.2114 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) 179.8099 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -179.581 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.0174 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -0.027 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) 179.5802 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) -179.6253 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.0181 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.3132 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 179.0313 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) -179.9222 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) -0.5778 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) -178.7751 -DE/DX = 0.0 ! ! D44 D(1,13,14,23) 1.8828 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 0.4561 -DE/DX = 0.0 ! ! D46 D(18,13,14,23) -178.886 -DE/DX = 0.0 ! ! D47 D(1,13,18,17) 178.9917 -DE/DX = 0.0 ! ! D48 D(1,13,18,19) -0.8599 -DE/DX = 0.0 ! ! D49 D(14,13,18,17) -0.2708 -DE/DX = 0.0 ! ! D50 D(14,13,18,19) 179.8776 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) -0.3132 -DE/DX = 0.0 ! ! D52 D(13,14,15,22) -179.9222 -DE/DX = 0.0 ! ! D53 D(23,14,15,16) 179.0313 -DE/DX = 0.0 ! ! D54 D(23,14,15,22) -0.5778 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) -0.027 -DE/DX = 0.0 ! ! D56 D(14,15,16,21) -179.6253 -DE/DX = 0.0 ! ! D57 D(22,15,16,17) 179.5802 -DE/DX = 0.0 ! ! D58 D(22,15,16,21) -0.0181 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 0.2114 -DE/DX = 0.0 ! ! D60 D(15,16,17,20) -179.581 -DE/DX = 0.0 ! ! D61 D(21,16,17,18) 179.8099 -DE/DX = 0.0 ! ! D62 D(21,16,17,20) 0.0174 -DE/DX = 0.0 ! ! D63 D(16,17,18,13) -0.0606 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) 179.7907 -DE/DX = 0.0 ! ! D65 D(20,17,18,13) 179.7325 -DE/DX = 0.0 ! ! D66 D(20,17,18,19) -0.4162 -DE/DX = 0.0 ! ! D67 D(1,24,25,26) 178.9917 -DE/DX = 0.0 ! ! D68 D(1,24,25,34) -0.8599 -DE/DX = 0.0 ! ! D69 D(29,24,25,26) -0.2708 -DE/DX = 0.0 ! ! D70 D(29,24,25,34) 179.8776 -DE/DX = 0.0 ! ! D71 D(1,24,29,28) -178.7751 -DE/DX = 0.0 ! ! D72 D(1,24,29,30) 1.8828 -DE/DX = 0.0 ! ! D73 D(25,24,29,28) 0.4561 -DE/DX = 0.0 ! ! D74 D(25,24,29,30) -178.886 -DE/DX = 0.0 ! ! D75 D(24,25,26,27) -0.0606 -DE/DX = 0.0 ! ! D76 D(24,25,26,33) 179.7325 -DE/DX = 0.0 ! ! D77 D(34,25,26,27) 179.7907 -DE/DX = 0.0 ! ! D78 D(34,25,26,33) -0.4162 -DE/DX = 0.0 ! ! D79 D(25,26,27,28) 0.2114 -DE/DX = 0.0 ! ! D80 D(25,26,27,32) 179.8099 -DE/DX = 0.0 ! ! D81 D(33,26,27,28) -179.581 -DE/DX = 0.0 ! ! D82 D(33,26,27,32) 0.0174 -DE/DX = 0.0 ! ! D83 D(26,27,28,29) -0.027 -DE/DX = 0.0 ! ! D84 D(26,27,28,31) 179.5802 -DE/DX = 0.0 ! ! D85 D(32,27,28,29) -179.6253 -DE/DX = 0.0 ! ! D86 D(32,27,28,31) -0.0181 -DE/DX = 0.0 ! ! D87 D(27,28,29,24) -0.3132 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) 179.0313 -DE/DX = 0.0 ! ! D89 D(31,28,29,24) -179.9222 -DE/DX = 0.0 ! ! D90 D(31,28,29,30) -0.5778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076001 0.064285 0.030532 2 6 0 -0.037525 0.051506 1.559279 3 6 0 1.199678 -0.046710 2.202382 4 6 0 1.290756 -0.041582 3.588526 5 6 0 0.138708 0.063829 4.362816 6 6 0 -1.097872 0.158931 3.736077 7 6 0 -1.185048 0.149544 2.345819 8 1 0 -2.157830 0.208598 1.873286 9 1 0 -2.002466 0.234609 4.328360 10 1 0 0.205340 0.065092 5.444306 11 1 0 2.260818 -0.123254 4.064978 12 1 0 2.103674 -0.125844 1.607595 13 6 0 -1.367346 -0.523637 -0.539985 14 6 0 -2.425178 0.266954 -0.988340 15 6 0 -3.592792 -0.314730 -1.477040 16 6 0 -3.718987 -1.697517 -1.531354 17 6 0 -2.667172 -2.497262 -1.093241 18 6 0 -1.506044 -1.913127 -0.603052 19 1 0 -0.693153 -2.545029 -0.260778 20 1 0 -2.750172 -3.577044 -1.136594 21 1 0 -4.625085 -2.149346 -1.917228 22 1 0 -4.402260 0.318384 -1.821635 23 1 0 -2.336799 1.346228 -0.967462 24 6 0 0.273969 1.428691 -0.564975 25 6 0 0.872882 1.480656 -1.826918 26 6 0 1.191476 2.695273 -2.420988 27 6 0 0.914138 3.888813 -1.760386 28 6 0 0.321803 3.851150 -0.503924 29 6 0 0.007459 2.630862 0.089870 30 1 0 -0.439477 2.618632 1.076367 31 1 0 0.107279 4.773633 0.023165 32 1 0 1.163932 4.838148 -2.219111 33 1 0 1.659470 2.710569 -3.398458 34 1 0 1.089907 0.555915 -2.351320 35 1 0 0.723075 -0.611605 -0.290483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529285 0.000000 3 C 2.521232 1.397819 0.000000 4 C 3.812945 2.427104 1.389142 0.000000 5 C 4.337601 2.809097 2.409430 1.392067 0.000000 6 C 3.845028 2.423701 2.770062 2.401566 1.389595 7 C 2.568620 1.394656 2.397084 2.776771 2.414116 8 H 2.783986 2.149179 3.383245 3.859712 3.390104 9 H 4.712919 3.400343 3.853914 3.386583 2.148250 10 H 5.421079 3.892634 3.392827 2.152539 1.083541 11 H 4.666117 3.404622 2.145027 1.083835 2.151060 12 H 2.697083 2.149074 1.085008 2.142901 3.389441 13 C 1.529285 2.550710 3.786508 4.933810 5.162438 14 C 2.568620 3.498238 4.839285 5.903479 5.937141 15 C 3.845028 4.689700 6.047954 7.041562 6.940555 16 C 4.337601 5.115102 6.392122 7.352062 7.261226 17 C 3.812945 4.521850 5.640821 6.604127 6.648361 18 C 2.521232 3.269864 4.321447 5.375323 5.592263 19 H 2.697083 3.237971 3.986423 5.002028 5.373617 20 H 4.666117 5.271866 6.262055 7.152297 7.200354 21 H 5.421079 6.162432 7.437751 8.351836 8.187235 22 H 4.712919 5.527452 6.907077 7.861924 7.676759 23 H 2.783986 3.653408 4.949228 5.986835 6.015359 24 C 1.529285 2.550710 3.269864 4.521850 5.115102 25 C 2.521232 3.786508 4.321447 5.640821 6.392122 26 C 3.812945 4.933810 5.375323 6.604127 7.352062 27 C 4.337601 5.162438 5.592263 6.648361 7.261226 28 C 3.845028 4.338574 4.825771 5.730652 6.169480 29 C 2.568620 2.968883 3.612961 4.585782 4.986477 30 H 2.783986 2.642898 3.325476 4.047392 4.202626 31 H 4.712919 4.967806 5.401669 6.107267 6.404359 32 H 5.421079 6.215438 6.588833 7.586600 8.195546 33 H 4.666117 5.876186 6.259665 7.518526 8.339983 34 H 2.697083 4.101014 4.594715 5.973199 6.799010 35 H 1.094714 2.107094 2.600121 3.961552 4.738236 6 7 8 9 10 6 C 0.000000 7 C 1.393020 0.000000 8 H 2.143821 1.083087 0.000000 9 H 1.083890 2.146131 2.460123 0.000000 10 H 2.150630 3.397195 4.284547 2.479613 0.000000 11 H 3.386533 3.860560 4.943490 4.286378 2.482541 12 H 3.855053 3.381791 4.282856 4.938915 4.284913 13 C 4.338574 2.968883 2.642898 4.967806 6.215438 14 C 4.908516 3.559259 2.874680 5.333576 6.952647 15 C 5.798756 4.541698 3.682074 6.044301 7.904119 16 C 6.169480 4.986477 4.202626 6.404359 8.195546 17 C 5.730652 4.585782 4.047392 6.107267 7.586600 18 C 4.825771 3.612961 3.325476 5.401669 6.588833 19 H 4.842526 3.781142 3.779149 5.522761 6.337823 20 H 6.358501 5.335191 4.872508 6.704736 8.081364 21 H 7.051896 5.940734 5.100514 7.181138 9.079037 22 H 6.467810 5.267507 4.324576 6.602157 8.607440 23 H 5.006785 3.706267 3.065303 5.421550 7.015308 24 C 4.689700 3.498238 3.653408 5.527452 6.162432 25 C 6.047954 4.839285 4.949228 6.907077 7.437751 26 C 7.041562 5.903479 5.986835 7.861924 8.351836 27 C 6.940555 5.937141 6.015359 7.676759 8.187235 28 C 5.798756 4.908516 5.006785 6.467810 7.051896 29 C 4.541698 3.559259 3.706267 5.267507 5.940734 30 H 3.682074 2.874680 3.065303 4.324576 5.100514 31 H 6.044301 5.333576 5.421550 6.602157 7.181138 32 H 7.904119 6.952647 7.015308 8.607440 9.079037 33 H 8.063211 6.902670 6.973013 8.901903 9.343849 34 H 6.480769 5.234851 5.340010 7.367777 7.860988 35 H 4.485839 3.342210 3.695164 5.429398 5.797738 11 12 13 14 15 11 H 0.000000 12 H 2.462404 0.000000 13 C 5.876186 4.101014 0.000000 14 C 6.902670 5.234851 1.394656 0.000000 15 C 8.063211 6.480769 2.423701 1.393020 0.000000 16 C 8.339983 6.799010 2.809097 2.414116 1.389595 17 C 7.518526 5.973199 2.427104 2.776771 2.401566 18 C 6.259665 4.594715 1.397819 2.397084 2.770062 19 H 5.770885 4.143129 2.149074 3.381791 3.855053 20 H 8.005938 6.557528 3.404622 3.860560 3.386533 21 H 9.343849 7.860988 3.892634 3.397195 2.150630 22 H 8.901903 7.367777 3.400343 2.146131 1.083890 23 H 6.973013 5.340010 2.149179 1.083087 2.143821 24 C 5.271866 3.237971 2.550710 2.968883 4.338574 25 C 6.262055 3.986423 3.269864 3.612961 4.825771 26 C 7.152297 5.002028 4.521850 4.585782 5.730652 27 C 7.200354 5.373617 5.115102 4.986477 6.169480 28 C 6.358501 4.842526 4.689700 4.541698 5.798756 29 C 5.335191 3.781142 3.498238 3.559259 4.908516 30 H 4.872508 3.779149 3.653408 3.706267 5.006785 31 H 6.704736 5.522761 5.527452 5.267507 6.467810 32 H 8.081364 6.337823 6.162432 5.940734 7.051896 33 H 8.005938 5.770885 5.271866 5.335191 6.358501 34 H 6.557528 4.143129 3.237971 3.781142 4.842526 35 H 4.644694 2.396814 2.107094 3.342210 4.485839 16 17 18 19 20 16 C 0.000000 17 C 1.392067 0.000000 18 C 2.409430 1.389142 0.000000 19 H 3.389441 2.142901 1.085008 0.000000 20 H 2.151060 1.083835 2.145027 2.462404 0.000000 21 H 1.083541 2.152539 3.392827 4.284913 2.482541 22 H 2.148250 3.386583 3.853914 4.938915 4.286378 23 H 3.390104 3.859712 3.383245 4.282856 4.943490 24 C 5.162438 4.933810 3.786508 4.101014 5.876186 25 C 5.592263 5.375323 4.321447 4.594715 6.259665 26 C 6.648361 6.604127 5.640821 5.973199 7.518526 27 C 7.261226 7.352062 6.392122 6.799010 8.339983 28 C 6.940555 7.041562 6.047954 6.480769 8.063211 29 C 5.937141 5.903479 4.839285 5.234851 6.902670 30 H 6.015359 5.986835 4.949228 5.340010 6.973013 31 H 7.676759 7.861924 6.907077 7.367777 8.901903 32 H 8.187235 8.351836 7.437751 7.860988 9.343849 33 H 7.200354 7.152297 6.262055 6.557528 8.005938 34 H 5.373617 5.002028 3.986423 4.143129 5.770885 35 H 4.738236 3.961552 2.600121 2.396814 4.644694 21 22 23 24 25 21 H 0.000000 22 H 2.479613 0.000000 23 H 4.284547 2.460123 0.000000 24 C 6.215438 4.967806 2.642898 0.000000 25 C 6.588833 5.401669 3.325476 1.397819 0.000000 26 C 7.586600 6.107267 4.047392 2.427104 1.389142 27 C 8.195546 6.404359 4.202626 2.809097 2.409430 28 C 7.904119 6.044301 3.682074 2.423701 2.770062 29 C 6.952647 5.333576 2.874680 1.394656 2.397084 30 H 7.015308 5.421550 3.065303 2.149179 3.383245 31 H 8.607440 6.602157 4.324576 3.400343 3.853914 32 H 9.079037 7.181138 5.100514 3.892634 3.392827 33 H 8.081364 6.704736 4.872508 3.404622 2.145027 34 H 6.337823 5.522761 3.779149 2.149074 1.085008 35 H 5.797738 5.429398 3.695164 2.107094 2.600121 26 27 28 29 30 26 C 0.000000 27 C 1.392067 0.000000 28 C 2.401566 1.389595 0.000000 29 C 2.776771 2.414116 1.393020 0.000000 30 H 3.859712 3.390104 2.143821 1.083087 0.000000 31 H 3.386583 2.148250 1.083890 2.146131 2.460123 32 H 2.152539 1.083541 2.150630 3.397195 4.284547 33 H 1.083835 2.151060 3.386533 3.860560 4.943490 34 H 2.142901 3.389441 3.855053 3.381791 4.282856 35 H 3.961552 4.738236 4.485839 3.342210 3.695164 31 32 33 34 35 31 H 0.000000 32 H 2.479613 0.000000 33 H 4.286378 2.482541 0.000000 34 H 4.938915 4.284913 2.462404 0.000000 35 H 5.429398 5.797738 4.644694 2.396814 0.000000 Stoichiometry C19H16 Framework group C3[C3(CH),X(C18H15)] Deg. of freedom 33 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.727058 2 6 0 0.000000 1.472653 0.314742 3 6 0 0.714632 2.390454 1.089882 4 6 0 0.763583 3.735654 0.746723 5 6 0 0.095366 4.191186 -0.386338 6 6 0 -0.621408 3.289738 -1.163899 7 6 0 -0.671069 1.942277 -0.814056 8 1 0 -1.247198 1.255597 -1.422023 9 1 0 -1.151370 3.633709 -2.044605 10 1 0 0.128613 5.240207 -0.655617 11 1 0 1.320612 4.429560 1.365521 12 1 0 1.241587 2.044578 1.973019 13 6 0 -1.275355 -0.736327 0.314742 14 6 0 -1.346527 -1.552301 -0.814056 15 6 0 -2.538292 -2.183024 -1.163899 16 6 0 -3.677356 -2.013003 -0.386338 17 6 0 -3.616962 -1.206545 0.746723 18 6 0 -2.427510 -0.576338 1.089882 19 1 0 -2.391450 0.052957 1.973019 20 1 0 -4.496417 -1.071096 1.365521 21 1 0 -4.602458 -2.508721 -0.655617 22 1 0 -2.571199 -2.813970 -2.044605 23 1 0 -0.463780 -1.707904 -1.422023 24 6 0 1.275355 -0.736327 0.314742 25 6 0 1.712878 -1.814116 1.089882 26 6 0 2.853380 -2.529109 0.746723 27 6 0 3.581990 -2.178182 -0.386338 28 6 0 3.159701 -1.106713 -1.163899 29 6 0 2.017596 -0.389976 -0.814056 30 1 0 1.710978 0.452307 -1.422023 31 1 0 3.722569 -0.819739 -2.044605 32 1 0 4.473846 -2.731485 -0.655617 33 1 0 3.175805 -3.358464 1.365521 34 1 0 1.149863 -2.097535 1.973019 35 1 0 0.000000 0.000000 1.821772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864874 0.3864874 0.2264094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19542 -10.18544 -10.18544 -10.18543 -10.17552 Alpha occ. eigenvalues -- -10.17552 -10.17552 -10.17506 -10.17506 -10.17506 Alpha occ. eigenvalues -- -10.17394 -10.17394 -10.17393 -10.17382 -10.17382 Alpha occ. eigenvalues -- -10.17382 -10.17224 -10.17224 -10.17224 -0.87880 Alpha occ. eigenvalues -- -0.85841 -0.85841 -0.80521 -0.75228 -0.75228 Alpha occ. eigenvalues -- -0.75119 -0.74604 -0.74604 -0.68296 -0.61602 Alpha occ. eigenvalues -- -0.61323 -0.61323 -0.59900 -0.59900 -0.57085 Alpha occ. eigenvalues -- -0.52472 -0.52472 -0.50653 -0.47789 -0.46660 Alpha occ. eigenvalues -- -0.46660 -0.45110 -0.45110 -0.44707 -0.42603 Alpha occ. eigenvalues -- -0.42540 -0.42540 -0.42000 -0.42000 -0.39800 Alpha occ. eigenvalues -- -0.37222 -0.37222 -0.36721 -0.36180 -0.35202 Alpha occ. eigenvalues -- -0.35202 -0.33991 -0.33748 -0.33748 -0.26270 Alpha occ. eigenvalues -- -0.26270 -0.26223 -0.25349 -0.25349 -0.24005 Alpha virt. eigenvalues -- -0.02803 -0.02265 -0.02265 -0.01053 -0.00840 Alpha virt. eigenvalues -- -0.00840 -0.00133 0.01000 0.01000 0.01659 Alpha virt. eigenvalues -- 0.02753 0.02753 0.03108 0.03970 0.03970 Alpha virt. eigenvalues -- 0.04681 0.05108 0.05108 0.06238 0.06238 Alpha virt. eigenvalues -- 0.06522 0.06635 0.07855 0.08233 0.08233 Alpha virt. eigenvalues -- 0.09424 0.09742 0.09742 0.10524 0.10524 Alpha virt. eigenvalues -- 0.11015 0.12149 0.12172 0.12172 0.12720 Alpha virt. eigenvalues -- 0.13300 0.13300 0.13895 0.13895 0.13969 Alpha virt. eigenvalues -- 0.13969 0.14059 0.15078 0.15625 0.15625 Alpha virt. eigenvalues -- 0.16241 0.16758 0.16758 0.16954 0.17419 Alpha virt. eigenvalues -- 0.17419 0.18102 0.18788 0.18788 0.18928 Alpha virt. eigenvalues -- 0.19077 0.19705 0.19958 0.19958 0.20516 Alpha virt. eigenvalues -- 0.20516 0.20632 0.21016 0.21061 0.21061 Alpha virt. eigenvalues -- 0.21401 0.21401 0.21586 0.22605 0.22605 Alpha virt. eigenvalues -- 0.23130 0.23514 0.23514 0.24282 0.24282 Alpha virt. eigenvalues -- 0.24313 0.24776 0.25373 0.25373 0.25913 Alpha virt. eigenvalues -- 0.26214 0.26214 0.26666 0.27032 0.27032 Alpha virt. eigenvalues -- 0.27638 0.28641 0.28641 0.28678 0.29380 Alpha virt. eigenvalues -- 0.29450 0.29450 0.30200 0.30200 0.30954 Alpha virt. eigenvalues -- 0.31746 0.31746 0.31939 0.32553 0.32771 Alpha virt. eigenvalues -- 0.32771 0.33721 0.33721 0.35906 0.35906 Alpha virt. eigenvalues -- 0.36712 0.38225 0.38502 0.38502 0.39058 Alpha virt. eigenvalues -- 0.40034 0.40034 0.41153 0.46337 0.46337 Alpha virt. eigenvalues -- 0.47433 0.49899 0.50036 0.50036 0.50666 Alpha virt. eigenvalues -- 0.50666 0.50675 0.51084 0.52255 0.52272 Alpha virt. eigenvalues -- 0.52272 0.52480 0.52480 0.53797 0.53797 Alpha virt. eigenvalues -- 0.54466 0.54736 0.55220 0.55220 0.56462 Alpha virt. eigenvalues -- 0.56859 0.56859 0.57870 0.58853 0.58853 Alpha virt. eigenvalues -- 0.59771 0.61262 0.61608 0.61608 0.62213 Alpha virt. eigenvalues -- 0.62213 0.63557 0.63589 0.63589 0.64670 Alpha virt. eigenvalues -- 0.65119 0.65119 0.65343 0.65361 0.65361 Alpha virt. eigenvalues -- 0.65986 0.66624 0.66624 0.67528 0.67528 Alpha virt. eigenvalues -- 0.67895 0.68471 0.68753 0.68753 0.69124 Alpha virt. eigenvalues -- 0.70311 0.70311 0.70835 0.71682 0.71682 Alpha virt. eigenvalues -- 0.71836 0.73472 0.73882 0.73882 0.76001 Alpha virt. eigenvalues -- 0.76001 0.76628 0.77189 0.77189 0.77984 Alpha virt. eigenvalues -- 0.77984 0.78413 0.79255 0.79556 0.79556 Alpha virt. eigenvalues -- 0.80447 0.80447 0.81059 0.81314 0.81395 Alpha virt. eigenvalues -- 0.81395 0.82221 0.82221 0.82467 0.83490 Alpha virt. eigenvalues -- 0.83729 0.83729 0.84394 0.84472 0.84472 Alpha virt. eigenvalues -- 0.84984 0.84984 0.85649 0.86398 0.87641 Alpha virt. eigenvalues -- 0.87641 0.89722 0.89722 0.90981 0.91796 Alpha virt. eigenvalues -- 0.93537 0.93537 0.95793 0.95793 0.96779 Alpha virt. eigenvalues -- 0.98461 1.01368 1.02693 1.02693 1.04239 Alpha virt. eigenvalues -- 1.04474 1.04474 1.07927 1.08345 1.08345 Alpha virt. eigenvalues -- 1.11252 1.11526 1.11526 1.12854 1.12854 Alpha virt. eigenvalues -- 1.16540 1.16540 1.17557 1.20108 1.20852 Alpha virt. eigenvalues -- 1.21178 1.21178 1.21194 1.23488 1.23488 Alpha virt. eigenvalues -- 1.24280 1.24740 1.24740 1.25201 1.27066 Alpha virt. eigenvalues -- 1.27066 1.28794 1.28794 1.30313 1.31261 Alpha virt. eigenvalues -- 1.31261 1.32397 1.32397 1.33276 1.34798 Alpha virt. eigenvalues -- 1.34917 1.34917 1.35968 1.36566 1.36566 Alpha virt. eigenvalues -- 1.37169 1.37458 1.37458 1.38629 1.39891 Alpha virt. eigenvalues -- 1.39891 1.40561 1.44731 1.44731 1.46834 Alpha virt. eigenvalues -- 1.49008 1.49008 1.49487 1.50287 1.50287 Alpha virt. eigenvalues -- 1.51832 1.53352 1.53352 1.54074 1.56208 Alpha virt. eigenvalues -- 1.56208 1.56583 1.56996 1.56996 1.59595 Alpha virt. eigenvalues -- 1.60624 1.60624 1.60624 1.63244 1.63244 Alpha virt. eigenvalues -- 1.63435 1.66169 1.66731 1.66731 1.69212 Alpha virt. eigenvalues -- 1.69212 1.69704 1.71554 1.76262 1.76262 Alpha virt. eigenvalues -- 1.78250 1.79454 1.79454 1.81740 1.81740 Alpha virt. eigenvalues -- 1.83025 1.84386 1.86078 1.86078 1.92175 Alpha virt. eigenvalues -- 1.94521 1.94521 1.98625 1.99066 1.99066 Alpha virt. eigenvalues -- 2.01813 2.02371 2.02371 2.12814 2.12814 Alpha virt. eigenvalues -- 2.15775 2.17594 2.17594 2.18280 2.24831 Alpha virt. eigenvalues -- 2.25810 2.25810 2.32942 2.32942 2.34879 Alpha virt. eigenvalues -- 2.34879 2.34882 2.36279 2.37049 2.37049 Alpha virt. eigenvalues -- 2.43835 2.49348 2.53133 2.53133 2.62214 Alpha virt. eigenvalues -- 2.62374 2.62374 2.65678 2.66937 2.66937 Alpha virt. eigenvalues -- 2.67096 2.67499 2.67499 2.71576 2.71576 Alpha virt. eigenvalues -- 2.72850 2.74484 2.74484 2.75439 2.76585 Alpha virt. eigenvalues -- 2.76590 2.76590 2.77924 2.77925 2.77925 Alpha virt. eigenvalues -- 2.81207 2.82408 2.82408 2.84331 2.84791 Alpha virt. eigenvalues -- 2.84791 2.85724 2.85724 2.85725 2.86239 Alpha virt. eigenvalues -- 2.88771 2.88771 2.93036 2.93036 2.93188 Alpha virt. eigenvalues -- 2.94221 2.98115 2.98115 2.99558 3.01542 Alpha virt. eigenvalues -- 3.01542 3.05802 3.05991 3.05991 3.06015 Alpha virt. eigenvalues -- 3.08103 3.08103 3.12866 3.13585 3.13585 Alpha virt. eigenvalues -- 3.13691 3.15735 3.15735 3.17253 3.18387 Alpha virt. eigenvalues -- 3.18387 3.19536 3.21631 3.21631 3.22312 Alpha virt. eigenvalues -- 3.22806 3.22806 3.25875 3.27622 3.27622 Alpha virt. eigenvalues -- 3.28597 3.28597 3.31021 3.31021 3.31473 Alpha virt. eigenvalues -- 3.32677 3.33080 3.33080 3.34045 3.35159 Alpha virt. eigenvalues -- 3.35159 3.35902 3.37461 3.37911 3.37911 Alpha virt. eigenvalues -- 3.39507 3.39720 3.39720 3.41140 3.45939 Alpha virt. eigenvalues -- 3.45939 3.47957 3.47957 3.48165 3.49752 Alpha virt. eigenvalues -- 3.50747 3.50747 3.51440 3.52480 3.52480 Alpha virt. eigenvalues -- 3.55322 3.55322 3.56719 3.59059 3.59163 Alpha virt. eigenvalues -- 3.59163 3.59914 3.59957 3.59957 3.60770 Alpha virt. eigenvalues -- 3.60770 3.62045 3.63262 3.63853 3.63853 Alpha virt. eigenvalues -- 3.65743 3.66764 3.66764 3.67527 3.70244 Alpha virt. eigenvalues -- 3.70244 3.72517 3.73343 3.73661 3.73661 Alpha virt. eigenvalues -- 3.75142 3.75142 3.76451 3.77287 3.77287 Alpha virt. eigenvalues -- 3.77793 3.79206 3.79206 3.80888 3.81487 Alpha virt. eigenvalues -- 3.81487 3.83981 3.83981 3.85750 3.87400 Alpha virt. eigenvalues -- 3.87400 3.88429 3.92003 3.92701 3.93263 Alpha virt. eigenvalues -- 3.93263 3.93605 3.93605 3.95402 3.95723 Alpha virt. eigenvalues -- 3.95723 3.96966 3.97654 3.97787 3.97787 Alpha virt. eigenvalues -- 4.00906 4.00906 4.08122 4.08122 4.10411 Alpha virt. eigenvalues -- 4.14313 4.14313 4.16988 4.20764 4.20764 Alpha virt. eigenvalues -- 4.23806 4.32946 4.36837 4.36837 4.51575 Alpha virt. eigenvalues -- 4.54371 4.54371 4.57388 4.60943 4.60943 Alpha virt. eigenvalues -- 4.64392 4.69401 4.69401 4.83883 4.84856 Alpha virt. eigenvalues -- 4.84928 4.84928 4.96782 4.96782 5.30535 Alpha virt. eigenvalues -- 5.30753 5.30753 23.71227 23.71227 23.73207 Alpha virt. eigenvalues -- 23.91269 24.00785 24.01335 24.01335 24.03543 Alpha virt. eigenvalues -- 24.03543 24.07236 24.10645 24.10645 24.10990 Alpha virt. eigenvalues -- 24.12408 24.14005 24.14005 24.17137 24.17137 Alpha virt. eigenvalues -- 24.34858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.592652 -0.214569 -0.135825 -0.254875 -0.118433 0.365503 2 C -0.214569 8.551526 -2.479466 0.571620 -0.907213 -0.147465 3 C -0.135825 -2.479466 11.939682 -1.426864 1.037897 -1.928730 4 C -0.254875 0.571620 -1.426864 6.659819 -0.014759 0.753198 5 C -0.118433 -0.907213 1.037897 -0.014759 5.647149 -0.201527 6 C 0.365503 -0.147465 -1.928730 0.753198 -0.201527 7.863288 7 C -0.203056 0.607996 -1.454147 -0.350892 0.316408 -0.552932 8 H -0.055093 0.005921 0.059955 -0.016352 0.033726 -0.157994 9 H 0.001584 0.027928 -0.008522 0.025102 -0.074999 0.429059 10 H -0.000688 0.000086 0.020533 -0.062526 0.423329 -0.052579 11 H 0.002991 0.013607 -0.039986 0.409179 -0.062765 0.015750 12 H 0.001202 -0.080245 0.469995 -0.076518 0.026245 -0.004224 13 C -0.214569 -0.053093 0.581765 -0.099132 -0.007629 -0.175429 14 C -0.203056 0.390121 -0.324797 0.004089 -0.001622 -0.027182 15 C 0.365503 0.117948 -0.010819 0.003809 0.002898 -0.050756 16 C -0.118433 -0.084494 -0.005301 -0.003136 0.002020 0.018106 17 C -0.254875 0.054324 0.270013 0.010433 0.012931 -0.092520 18 C -0.135825 -0.957952 0.287718 -0.057367 0.061166 0.053453 19 H 0.001202 0.002287 0.000768 0.002551 -0.001215 -0.001812 20 H 0.002991 0.001914 0.000469 -0.000050 0.000025 -0.000551 21 H -0.000688 0.000710 -0.000036 -0.000009 0.000007 -0.000161 22 H 0.001584 0.003367 0.000535 0.000012 -0.000011 -0.000789 23 H -0.055093 0.010278 0.000208 -0.001440 0.000123 -0.003205 24 C -0.214569 -0.053093 -0.957952 0.054324 -0.084494 0.117948 25 C -0.135825 0.581765 0.287718 0.270013 -0.005301 -0.010819 26 C -0.254875 -0.099132 -0.057367 0.010433 -0.003136 0.003809 27 C -0.118433 -0.007629 0.061166 0.012931 0.002020 0.002898 28 C 0.365503 -0.175429 0.053453 -0.092520 0.018106 -0.050756 29 C -0.203056 -0.646582 0.137783 -0.216771 0.034315 0.092571 30 H -0.055093 -0.018543 -0.007746 0.007258 -0.002517 0.010962 31 H 0.001584 0.000376 -0.000630 0.000122 -0.000121 0.000541 32 H -0.000688 -0.000407 -0.000025 -0.000018 0.000000 -0.000007 33 H 0.002991 0.000666 -0.000245 0.000055 -0.000009 0.000026 34 H 0.001202 -0.003818 0.005854 -0.001519 0.000150 -0.000334 35 H 0.431614 -0.104889 0.049322 0.032006 -0.001400 0.004125 7 8 9 10 11 12 1 C -0.203056 -0.055093 0.001584 -0.000688 0.002991 0.001202 2 C 0.607996 0.005921 0.027928 0.000086 0.013607 -0.080245 3 C -1.454147 0.059955 -0.008522 0.020533 -0.039986 0.469995 4 C -0.350892 -0.016352 0.025102 -0.062526 0.409179 -0.076518 5 C 0.316408 0.033726 -0.074999 0.423329 -0.062765 0.026245 6 C -0.552932 -0.157994 0.429059 -0.052579 0.015750 -0.004224 7 C 7.721477 0.481768 -0.063747 0.008738 -0.003133 0.004494 8 H 0.481768 0.557541 -0.005605 -0.000464 0.000106 -0.000493 9 H -0.063747 -0.005605 0.591529 -0.005771 -0.000446 0.000105 10 H 0.008738 -0.000464 -0.005771 0.593255 -0.005658 -0.000436 11 H -0.003133 0.000106 -0.000446 -0.005658 0.593211 -0.006345 12 H 0.004494 -0.000493 0.000105 -0.000436 -0.006345 0.584234 13 C -0.646582 -0.018543 0.000376 -0.000407 0.000666 -0.003818 14 C 0.316608 0.006293 0.000600 -0.000125 0.000180 -0.003461 15 C 0.092571 0.010962 0.000541 -0.000007 0.000026 -0.000334 16 C 0.034315 -0.002517 -0.000121 0.000000 -0.000009 0.000150 17 C -0.216771 0.007258 0.000122 -0.000018 0.000055 -0.001519 18 C 0.137783 -0.007746 -0.000630 -0.000025 -0.000245 0.005854 19 H -0.008407 -0.000054 0.000001 0.000000 -0.000003 0.000037 20 H -0.001383 -0.000019 0.000000 0.000000 0.000000 0.000000 21 H -0.000506 0.000009 0.000000 0.000000 0.000000 0.000000 22 H -0.003292 -0.000036 0.000000 0.000000 0.000000 0.000000 23 H -0.016952 -0.000889 0.000004 0.000000 0.000000 0.000015 24 C 0.390121 0.010278 0.003367 0.000710 0.001914 0.002287 25 C -0.324797 0.000208 0.000535 -0.000036 0.000469 0.000768 26 C 0.004089 -0.001440 0.000012 -0.000009 -0.000050 0.002551 27 C -0.001622 0.000123 -0.000011 0.000007 0.000025 -0.001215 28 C -0.027182 -0.003205 -0.000789 -0.000161 -0.000551 -0.001812 29 C 0.316608 -0.016952 -0.003292 -0.000506 -0.001383 -0.008407 30 H 0.006293 -0.000889 -0.000036 0.000009 -0.000019 -0.000054 31 H 0.000600 0.000004 0.000000 0.000000 0.000000 0.000001 32 H -0.000125 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000180 0.000000 0.000000 0.000000 0.000000 -0.000003 34 H -0.003461 0.000015 0.000000 0.000000 0.000000 0.000037 35 H -0.041910 -0.000348 0.000029 -0.000002 -0.000078 0.006008 13 14 15 16 17 18 1 C -0.214569 -0.203056 0.365503 -0.118433 -0.254875 -0.135825 2 C -0.053093 0.390121 0.117948 -0.084494 0.054324 -0.957952 3 C 0.581765 -0.324797 -0.010819 -0.005301 0.270013 0.287718 4 C -0.099132 0.004089 0.003809 -0.003136 0.010433 -0.057367 5 C -0.007629 -0.001622 0.002898 0.002020 0.012931 0.061166 6 C -0.175429 -0.027182 -0.050756 0.018106 -0.092520 0.053453 7 C -0.646582 0.316608 0.092571 0.034315 -0.216771 0.137783 8 H -0.018543 0.006293 0.010962 -0.002517 0.007258 -0.007746 9 H 0.000376 0.000600 0.000541 -0.000121 0.000122 -0.000630 10 H -0.000407 -0.000125 -0.000007 0.000000 -0.000018 -0.000025 11 H 0.000666 0.000180 0.000026 -0.000009 0.000055 -0.000245 12 H -0.003818 -0.003461 -0.000334 0.000150 -0.001519 0.005854 13 C 8.551526 0.607996 -0.147465 -0.907213 0.571620 -2.479466 14 C 0.607996 7.721477 -0.552932 0.316408 -0.350892 -1.454147 15 C -0.147465 -0.552932 7.863288 -0.201527 0.753198 -1.928730 16 C -0.907213 0.316408 -0.201527 5.647149 -0.014759 1.037897 17 C 0.571620 -0.350892 0.753198 -0.014759 6.659819 -1.426864 18 C -2.479466 -1.454147 -1.928730 1.037897 -1.426864 11.939682 19 H -0.080245 0.004494 -0.004224 0.026245 -0.076518 0.469995 20 H 0.013607 -0.003133 0.015750 -0.062765 0.409179 -0.039986 21 H 0.000086 0.008738 -0.052579 0.423329 -0.062526 0.020533 22 H 0.027928 -0.063747 0.429059 -0.074999 0.025102 -0.008522 23 H 0.005921 0.481768 -0.157994 0.033726 -0.016352 0.059955 24 C -0.053093 -0.646582 -0.175429 -0.007629 -0.099132 0.581765 25 C -0.957952 0.137783 0.053453 0.061166 -0.057367 0.287718 26 C 0.054324 -0.216771 -0.092520 0.012931 0.010433 0.270013 27 C -0.084494 0.034315 0.018106 0.002020 -0.003136 -0.005301 28 C 0.117948 0.092571 -0.050756 0.002898 0.003809 -0.010819 29 C 0.390121 0.316608 -0.027182 -0.001622 0.004089 -0.324797 30 H 0.010278 -0.016952 -0.003205 0.000123 -0.001440 0.000208 31 H 0.003367 -0.003292 -0.000789 -0.000011 0.000012 0.000535 32 H 0.000710 -0.000506 -0.000161 0.000007 -0.000009 -0.000036 33 H 0.001914 -0.001383 -0.000551 0.000025 -0.000050 0.000469 34 H 0.002287 -0.008407 -0.001812 -0.001215 0.002551 0.000768 35 H -0.104889 -0.041910 0.004125 -0.001400 0.032006 0.049322 19 20 21 22 23 24 1 C 0.001202 0.002991 -0.000688 0.001584 -0.055093 -0.214569 2 C 0.002287 0.001914 0.000710 0.003367 0.010278 -0.053093 3 C 0.000768 0.000469 -0.000036 0.000535 0.000208 -0.957952 4 C 0.002551 -0.000050 -0.000009 0.000012 -0.001440 0.054324 5 C -0.001215 0.000025 0.000007 -0.000011 0.000123 -0.084494 6 C -0.001812 -0.000551 -0.000161 -0.000789 -0.003205 0.117948 7 C -0.008407 -0.001383 -0.000506 -0.003292 -0.016952 0.390121 8 H -0.000054 -0.000019 0.000009 -0.000036 -0.000889 0.010278 9 H 0.000001 0.000000 0.000000 0.000000 0.000004 0.003367 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000710 11 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.001914 12 H 0.000037 0.000000 0.000000 0.000000 0.000015 0.002287 13 C -0.080245 0.013607 0.000086 0.027928 0.005921 -0.053093 14 C 0.004494 -0.003133 0.008738 -0.063747 0.481768 -0.646582 15 C -0.004224 0.015750 -0.052579 0.429059 -0.157994 -0.175429 16 C 0.026245 -0.062765 0.423329 -0.074999 0.033726 -0.007629 17 C -0.076518 0.409179 -0.062526 0.025102 -0.016352 -0.099132 18 C 0.469995 -0.039986 0.020533 -0.008522 0.059955 0.581765 19 H 0.584234 -0.006345 -0.000436 0.000105 -0.000493 -0.003818 20 H -0.006345 0.593211 -0.005658 -0.000446 0.000106 0.000666 21 H -0.000436 -0.005658 0.593255 -0.005771 -0.000464 -0.000407 22 H 0.000105 -0.000446 -0.005771 0.591529 -0.005605 0.000376 23 H -0.000493 0.000106 -0.000464 -0.005605 0.557541 -0.018543 24 C -0.003818 0.000666 -0.000407 0.000376 -0.018543 8.551526 25 C 0.005854 -0.000245 -0.000025 -0.000630 -0.007746 -2.479466 26 C -0.001519 0.000055 -0.000018 0.000122 0.007258 0.571620 27 C 0.000150 -0.000009 0.000000 -0.000121 -0.002517 -0.907213 28 C -0.000334 0.000026 -0.000007 0.000541 0.010962 -0.147465 29 C -0.003461 0.000180 -0.000125 0.000600 0.006293 0.607996 30 H 0.000015 0.000000 0.000000 0.000004 -0.000889 0.005921 31 H 0.000000 0.000000 0.000000 0.000000 -0.000036 0.027928 32 H 0.000000 0.000000 0.000000 0.000000 0.000009 0.000086 33 H 0.000000 0.000000 0.000000 0.000000 -0.000019 0.013607 34 H 0.000037 -0.000003 0.000000 0.000001 -0.000054 -0.080245 35 H 0.006008 -0.000078 -0.000002 0.000029 -0.000348 -0.104889 25 26 27 28 29 30 1 C -0.135825 -0.254875 -0.118433 0.365503 -0.203056 -0.055093 2 C 0.581765 -0.099132 -0.007629 -0.175429 -0.646582 -0.018543 3 C 0.287718 -0.057367 0.061166 0.053453 0.137783 -0.007746 4 C 0.270013 0.010433 0.012931 -0.092520 -0.216771 0.007258 5 C -0.005301 -0.003136 0.002020 0.018106 0.034315 -0.002517 6 C -0.010819 0.003809 0.002898 -0.050756 0.092571 0.010962 7 C -0.324797 0.004089 -0.001622 -0.027182 0.316608 0.006293 8 H 0.000208 -0.001440 0.000123 -0.003205 -0.016952 -0.000889 9 H 0.000535 0.000012 -0.000011 -0.000789 -0.003292 -0.000036 10 H -0.000036 -0.000009 0.000007 -0.000161 -0.000506 0.000009 11 H 0.000469 -0.000050 0.000025 -0.000551 -0.001383 -0.000019 12 H 0.000768 0.002551 -0.001215 -0.001812 -0.008407 -0.000054 13 C -0.957952 0.054324 -0.084494 0.117948 0.390121 0.010278 14 C 0.137783 -0.216771 0.034315 0.092571 0.316608 -0.016952 15 C 0.053453 -0.092520 0.018106 -0.050756 -0.027182 -0.003205 16 C 0.061166 0.012931 0.002020 0.002898 -0.001622 0.000123 17 C -0.057367 0.010433 -0.003136 0.003809 0.004089 -0.001440 18 C 0.287718 0.270013 -0.005301 -0.010819 -0.324797 0.000208 19 H 0.005854 -0.001519 0.000150 -0.000334 -0.003461 0.000015 20 H -0.000245 0.000055 -0.000009 0.000026 0.000180 0.000000 21 H -0.000025 -0.000018 0.000000 -0.000007 -0.000125 0.000000 22 H -0.000630 0.000122 -0.000121 0.000541 0.000600 0.000004 23 H -0.007746 0.007258 -0.002517 0.010962 0.006293 -0.000889 24 C -2.479466 0.571620 -0.907213 -0.147465 0.607996 0.005921 25 C 11.939682 -1.426864 1.037897 -1.928730 -1.454147 0.059955 26 C -1.426864 6.659819 -0.014759 0.753198 -0.350892 -0.016352 27 C 1.037897 -0.014759 5.647149 -0.201527 0.316408 0.033726 28 C -1.928730 0.753198 -0.201527 7.863288 -0.552932 -0.157994 29 C -1.454147 -0.350892 0.316408 -0.552932 7.721477 0.481768 30 H 0.059955 -0.016352 0.033726 -0.157994 0.481768 0.557541 31 H -0.008522 0.025102 -0.074999 0.429059 -0.063747 -0.005605 32 H 0.020533 -0.062526 0.423329 -0.052579 0.008738 -0.000464 33 H -0.039986 0.409179 -0.062765 0.015750 -0.003133 0.000106 34 H 0.469995 -0.076518 0.026245 -0.004224 0.004494 -0.000493 35 H 0.049322 0.032006 -0.001400 0.004125 -0.041910 -0.000348 31 32 33 34 35 1 C 0.001584 -0.000688 0.002991 0.001202 0.431614 2 C 0.000376 -0.000407 0.000666 -0.003818 -0.104889 3 C -0.000630 -0.000025 -0.000245 0.005854 0.049322 4 C 0.000122 -0.000018 0.000055 -0.001519 0.032006 5 C -0.000121 0.000000 -0.000009 0.000150 -0.001400 6 C 0.000541 -0.000007 0.000026 -0.000334 0.004125 7 C 0.000600 -0.000125 0.000180 -0.003461 -0.041910 8 H 0.000004 0.000000 0.000000 0.000015 -0.000348 9 H 0.000000 0.000000 0.000000 0.000000 0.000029 10 H 0.000000 0.000000 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 -0.000078 12 H 0.000001 0.000000 -0.000003 0.000037 0.006008 13 C 0.003367 0.000710 0.001914 0.002287 -0.104889 14 C -0.003292 -0.000506 -0.001383 -0.008407 -0.041910 15 C -0.000789 -0.000161 -0.000551 -0.001812 0.004125 16 C -0.000011 0.000007 0.000025 -0.001215 -0.001400 17 C 0.000012 -0.000009 -0.000050 0.002551 0.032006 18 C 0.000535 -0.000036 0.000469 0.000768 0.049322 19 H 0.000000 0.000000 0.000000 0.000037 0.006008 20 H 0.000000 0.000000 0.000000 -0.000003 -0.000078 21 H 0.000000 0.000000 0.000000 0.000000 -0.000002 22 H 0.000000 0.000000 0.000000 0.000001 0.000029 23 H -0.000036 0.000009 -0.000019 -0.000054 -0.000348 24 C 0.027928 0.000086 0.013607 -0.080245 -0.104889 25 C -0.008522 0.020533 -0.039986 0.469995 0.049322 26 C 0.025102 -0.062526 0.409179 -0.076518 0.032006 27 C -0.074999 0.423329 -0.062765 0.026245 -0.001400 28 C 0.429059 -0.052579 0.015750 -0.004224 0.004125 29 C -0.063747 0.008738 -0.003133 0.004494 -0.041910 30 H -0.005605 -0.000464 0.000106 -0.000493 -0.000348 31 H 0.591529 -0.005771 -0.000446 0.000105 0.000029 32 H -0.005771 0.593255 -0.005658 -0.000436 -0.000002 33 H -0.000446 -0.005658 0.593211 -0.006345 -0.000078 34 H 0.000105 -0.000436 -0.006345 0.584234 0.006008 35 H 0.000029 -0.000002 -0.000078 0.006008 0.665465 Mulliken charges: 1 1 C -0.190480 2 C 1.091578 3 C -0.426374 4 C -0.152206 5 C -0.131364 6 C -0.271464 7 C -0.519153 8 H 0.114471 9 H 0.083079 10 H 0.082753 11 H 0.082492 12 H 0.084904 13 C 1.091578 14 C -0.519153 15 C -0.271464 16 C -0.131364 17 C -0.152206 18 C -0.426374 19 H 0.084904 20 H 0.082492 21 H 0.082753 22 H 0.083079 23 H 0.114471 24 C 1.091578 25 C -0.426374 26 C -0.152206 27 C -0.131364 28 C -0.271464 29 C -0.519153 30 H 0.114471 31 H 0.083079 32 H 0.082753 33 H 0.082492 34 H 0.084904 35 H 0.074331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.116149 2 C 1.091578 3 C -0.341470 4 C -0.069713 5 C -0.048611 6 C -0.188384 7 C -0.404682 13 C 1.091578 14 C -0.404682 15 C -0.188384 16 C -0.048611 17 C -0.069713 18 C -0.341470 24 C 1.091578 25 C -0.341470 26 C -0.069713 27 C -0.048611 28 C -0.188384 29 C -0.404682 Electronic spatial extent (au): = 5024.0318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0818 Tot= 0.0818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.6274 YY= -108.6274 ZZ= -106.7177 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6366 YY= -0.6366 ZZ= 1.2731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9236 YYY= 28.5885 ZZZ= 1.5250 XYY= 13.9236 XXY= -28.5885 XXZ= -5.4162 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.4162 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3083.3305 YYYY= -3083.3305 ZZZZ= -688.7160 XXXY= 0.0000 XXXZ= -76.4325 YYYX= 0.0000 YYYZ= -24.3410 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1027.7768 XXZZ= -628.2713 YYZZ= -628.2713 XXYZ= 24.3410 YYXZ= 76.4325 ZZXY= 0.0000 N-N= 1.282546481792D+03 E-N=-4.267120552742D+03 KE= 7.306197043907D+02 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C19H16\ZDANOVSKAIA\19-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxcycle=100) FREQ Geom=Connect ivity\\1. Triphenylmethane\\0,1\C,-0.076001278,0.0642848315,0.03053219 36\C,-0.0375247039,0.0515059648,1.5592794074\C,1.199678248,-0.04671006 24,2.2023819618\C,1.2907555907,-0.0415816554,3.5885260349\C,0.13870801 38,0.0638291016,4.3628159363\C,-1.0978717886,0.158931361,3.7360771983\ C,-1.1850484363,0.1495436292,2.3458188804\H,-2.1578295938,0.208597929, 1.8732859411\H,-2.0024661904,0.2346090823,4.3283604168\H,0.2053400776, 0.0650917429,5.4443056231\H,2.2608184822,-0.123253946,4.0649780717\H,2 .103674012,-0.1258437986,1.6075945109\C,-1.3673456822,-0.5236368237,-0 .5399847185\C,-2.4251781071,0.266954498,-0.9883398964\C,-3.5927919186, -0.3147299015,-1.4770395327\C,-3.7189873547,-1.697516981,-1.5313543365 \C,-2.6671722222,-2.4972615179,-1.0932407655\C,-1.5060440811,-1.913127 2878,-0.6030516025\H,-0.6931533259,-2.5450293277,-0.2607782712\H,-2.75 01724374,-3.5770440849,-1.1365938753\H,-4.6250853822,-2.1493458961,-1. 9172278456\H,-4.4022601259,0.3183836769,-1.8216349162\H,-2.3367990124, 1.3462279637,-0.9674618899\C,0.2739694414,1.4286907842,-0.5649748859\C ,0.872882193,1.4806558178,-1.8269184578\C,1.1914757759,2.6952733288,-2 .4209884917\C,0.914138375,3.8888134196,-1.7603858002\C,0.3218034443,3. 8511501694,-0.5039239811\C,0.0074591507,2.630862409,0.0898702043\H,-0. 439477175,2.6186323411,1.0763671964\H,0.1072787655,4.7736328744,0.0231 646085\H,1.1639316381,4.8381477575,-2.2191112188\H,1.6594698754,2.7105 685559,-3.3984579279\H,1.0899067599,0.5559145139,-2.3513195064\H,0.723 0745542,-0.6116045311,-0.2904826343\\Version=EM64L-G09RevD.01\State=1- A\HF=-733.8639637\RMSD=6.750e-09\RMSF=1.172e-05\Dipole=0.0235008,-0.01 98779,-0.009441\Quadrupole=0.2832231,0.0679577,-0.3511808,-0.6398718,- 0.3039082,0.2570574\PG=C03 [C3(C1H1),X(C18H15)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 3 hours 14 minutes 9.8 seconds. File lengths (MBytes): RWF= 219 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 09 at Fri May 19 21:30:23 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-13362/124475/Gau-29682.chk" ------------------- 1. Triphenylmethane ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.076001278,0.0642848315,0.0305321936 C,0,-0.0375247039,0.0515059648,1.5592794074 C,0,1.199678248,-0.0467100624,2.2023819618 C,0,1.2907555907,-0.0415816554,3.5885260349 C,0,0.1387080138,0.0638291016,4.3628159363 C,0,-1.0978717886,0.158931361,3.7360771983 C,0,-1.1850484363,0.1495436292,2.3458188804 H,0,-2.1578295938,0.208597929,1.8732859411 H,0,-2.0024661904,0.2346090823,4.3283604168 H,0,0.2053400776,0.0650917429,5.4443056231 H,0,2.2608184822,-0.123253946,4.0649780717 H,0,2.103674012,-0.1258437986,1.6075945109 C,0,-1.3673456822,-0.5236368237,-0.5399847185 C,0,-2.4251781071,0.266954498,-0.9883398964 C,0,-3.5927919186,-0.3147299015,-1.4770395327 C,0,-3.7189873547,-1.697516981,-1.5313543365 C,0,-2.6671722222,-2.4972615179,-1.0932407655 C,0,-1.5060440811,-1.9131272878,-0.6030516025 H,0,-0.6931533259,-2.5450293277,-0.2607782712 H,0,-2.7501724374,-3.5770440849,-1.1365938753 H,0,-4.6250853822,-2.1493458961,-1.9172278456 H,0,-4.4022601259,0.3183836769,-1.8216349162 H,0,-2.3367990124,1.3462279637,-0.9674618899 C,0,0.2739694414,1.4286907842,-0.5649748859 C,0,0.872882193,1.4806558178,-1.8269184578 C,0,1.1914757759,2.6952733288,-2.4209884917 C,0,0.914138375,3.8888134196,-1.7603858002 C,0,0.3218034443,3.8511501694,-0.5039239811 C,0,0.0074591507,2.630862409,0.0898702043 H,0,-0.439477175,2.6186323411,1.0763671964 H,0,0.1072787655,4.7736328744,0.0231646085 H,0,1.1639316381,4.8381477575,-2.2191112188 H,0,1.6594698754,2.7105685559,-3.3984579279 H,0,1.0899067599,0.5559145139,-2.3513195064 H,0,0.7230745542,-0.6116045311,-0.2904826343 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5293 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.5293 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3978 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3947 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3891 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.085 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3921 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3896 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0835 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.393 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3947 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.3978 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.393 calculate D2E/DX2 analytically ! ! R19 R(14,23) 1.0831 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3896 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0839 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3921 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3891 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0838 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.085 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.3978 calculate D2E/DX2 analytically ! ! R28 R(24,29) 1.3947 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3891 calculate D2E/DX2 analytically ! ! R30 R(25,34) 1.085 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3921 calculate D2E/DX2 analytically ! ! R32 R(26,33) 1.0838 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3896 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.0835 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.393 calculate D2E/DX2 analytically ! ! R36 R(28,31) 1.0839 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 113.0144 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 113.0144 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 105.6413 calculate D2E/DX2 analytically ! ! A4 A(13,1,24) 113.0144 calculate D2E/DX2 analytically ! ! A5 A(13,1,35) 105.6413 calculate D2E/DX2 analytically ! ! A6 A(24,1,35) 105.6413 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8665 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.8526 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2766 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1214 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.3637 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.5147 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0686 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8052 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1259 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.3911 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.2888 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.3189 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.355 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0663 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.5775 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.7858 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.7876 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.4233 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 122.8526 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 118.8665 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 118.2766 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 120.7858 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 119.7876 calculate D2E/DX2 analytically ! ! A30 A(15,14,23) 119.4233 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.355 calculate D2E/DX2 analytically ! ! A32 A(14,15,22) 119.5775 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 120.0663 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 119.3911 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 120.3189 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 120.2888 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 120.0686 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.1259 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 119.8052 calculate D2E/DX2 analytically ! ! A40 A(13,18,17) 121.1214 calculate D2E/DX2 analytically ! ! A41 A(13,18,19) 119.3637 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 119.5147 calculate D2E/DX2 analytically ! ! A43 A(1,24,25) 118.8665 calculate D2E/DX2 analytically ! ! A44 A(1,24,29) 122.8526 calculate D2E/DX2 analytically ! ! A45 A(25,24,29) 118.2766 calculate D2E/DX2 analytically ! ! A46 A(24,25,26) 121.1214 calculate D2E/DX2 analytically ! ! A47 A(24,25,34) 119.3637 calculate D2E/DX2 analytically ! ! A48 A(26,25,34) 119.5147 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 120.0686 calculate D2E/DX2 analytically ! ! A50 A(25,26,33) 119.8052 calculate D2E/DX2 analytically ! ! A51 A(27,26,33) 120.1259 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 119.3911 calculate D2E/DX2 analytically ! ! A53 A(26,27,32) 120.2888 calculate D2E/DX2 analytically ! ! A54 A(28,27,32) 120.3189 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 120.355 calculate D2E/DX2 analytically ! ! A56 A(27,28,31) 120.0663 calculate D2E/DX2 analytically ! ! A57 A(29,28,31) 119.5775 calculate D2E/DX2 analytically ! ! A58 A(24,29,28) 120.7858 calculate D2E/DX2 analytically ! ! A59 A(24,29,30) 119.7876 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 119.4233 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 150.749 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -30.0241 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) -79.3147 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) 99.9122 calculate D2E/DX2 analytically ! ! D5 D(35,1,2,3) 35.7172 calculate D2E/DX2 analytically ! ! D6 D(35,1,2,7) -145.056 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 99.9122 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) -79.3147 calculate D2E/DX2 analytically ! ! D9 D(24,1,13,14) -30.0241 calculate D2E/DX2 analytically ! ! D10 D(24,1,13,18) 150.749 calculate D2E/DX2 analytically ! ! D11 D(35,1,13,14) -145.056 calculate D2E/DX2 analytically ! ! D12 D(35,1,13,18) 35.7172 calculate D2E/DX2 analytically ! ! D13 D(2,1,24,25) 150.749 calculate D2E/DX2 analytically ! ! D14 D(2,1,24,29) -30.0241 calculate D2E/DX2 analytically ! ! D15 D(13,1,24,25) -79.3147 calculate D2E/DX2 analytically ! ! D16 D(13,1,24,29) 99.9122 calculate D2E/DX2 analytically ! ! D17 D(35,1,24,25) 35.7172 calculate D2E/DX2 analytically ! ! D18 D(35,1,24,29) -145.056 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 178.9917 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) -0.8599 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -0.2708 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,12) 179.8776 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,6) -178.7751 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,8) 1.8828 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,6) 0.4561 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,8) -178.886 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -0.0606 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,11) 179.7325 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,5) 179.7907 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,11) -0.4162 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 0.2114 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) 179.8099 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) -179.581 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,10) 0.0174 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -0.027 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) 179.5802 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,7) -179.6253 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,9) -0.0181 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,2) -0.3132 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) 179.0313 calculate D2E/DX2 analytically ! ! D41 D(9,6,7,2) -179.9222 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,8) -0.5778 calculate D2E/DX2 analytically ! ! D43 D(1,13,14,15) -178.7751 calculate D2E/DX2 analytically ! ! D44 D(1,13,14,23) 1.8828 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,15) 0.4561 calculate D2E/DX2 analytically ! ! D46 D(18,13,14,23) -178.886 calculate D2E/DX2 analytically ! ! D47 D(1,13,18,17) 178.9917 calculate D2E/DX2 analytically ! ! D48 D(1,13,18,19) -0.8599 calculate D2E/DX2 analytically ! ! D49 D(14,13,18,17) -0.2708 calculate D2E/DX2 analytically ! ! D50 D(14,13,18,19) 179.8776 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,16) -0.3132 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,22) -179.9222 calculate D2E/DX2 analytically ! ! D53 D(23,14,15,16) 179.0313 calculate D2E/DX2 analytically ! ! D54 D(23,14,15,22) -0.5778 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,17) -0.027 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,21) -179.6253 calculate D2E/DX2 analytically ! ! D57 D(22,15,16,17) 179.5802 calculate D2E/DX2 analytically ! ! D58 D(22,15,16,21) -0.0181 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,18) 0.2114 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,20) -179.581 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,18) 179.8099 calculate D2E/DX2 analytically ! ! D62 D(21,16,17,20) 0.0174 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,13) -0.0606 calculate D2E/DX2 analytically ! ! D64 D(16,17,18,19) 179.7907 calculate D2E/DX2 analytically ! ! D65 D(20,17,18,13) 179.7325 calculate D2E/DX2 analytically ! ! D66 D(20,17,18,19) -0.4162 calculate D2E/DX2 analytically ! ! D67 D(1,24,25,26) 178.9917 calculate D2E/DX2 analytically ! ! D68 D(1,24,25,34) -0.8599 calculate D2E/DX2 analytically ! ! D69 D(29,24,25,26) -0.2708 calculate D2E/DX2 analytically ! ! D70 D(29,24,25,34) 179.8776 calculate D2E/DX2 analytically ! ! D71 D(1,24,29,28) -178.7751 calculate D2E/DX2 analytically ! ! D72 D(1,24,29,30) 1.8828 calculate D2E/DX2 analytically ! ! D73 D(25,24,29,28) 0.4561 calculate D2E/DX2 analytically ! ! D74 D(25,24,29,30) -178.886 calculate D2E/DX2 analytically ! ! D75 D(24,25,26,27) -0.0606 calculate D2E/DX2 analytically ! ! D76 D(24,25,26,33) 179.7325 calculate D2E/DX2 analytically ! ! D77 D(34,25,26,27) 179.7907 calculate D2E/DX2 analytically ! ! D78 D(34,25,26,33) -0.4162 calculate D2E/DX2 analytically ! ! D79 D(25,26,27,28) 0.2114 calculate D2E/DX2 analytically ! ! D80 D(25,26,27,32) 179.8099 calculate D2E/DX2 analytically ! ! D81 D(33,26,27,28) -179.581 calculate D2E/DX2 analytically ! ! D82 D(33,26,27,32) 0.0174 calculate D2E/DX2 analytically ! ! D83 D(26,27,28,29) -0.027 calculate D2E/DX2 analytically ! ! D84 D(26,27,28,31) 179.5802 calculate D2E/DX2 analytically ! ! D85 D(32,27,28,29) -179.6253 calculate D2E/DX2 analytically ! ! D86 D(32,27,28,31) -0.0181 calculate D2E/DX2 analytically ! ! D87 D(27,28,29,24) -0.3132 calculate D2E/DX2 analytically ! ! D88 D(27,28,29,30) 179.0313 calculate D2E/DX2 analytically ! ! D89 D(31,28,29,24) -179.9222 calculate D2E/DX2 analytically ! ! D90 D(31,28,29,30) -0.5778 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 -0.076001 0.064285 0.030532 2 6 0 -0.037525 0.051506 1.559279 3 6 0 1.199678 -0.046710 2.202382 4 6 0 1.290756 -0.041582 3.588526 5 6 0 0.138708 0.063829 4.362816 6 6 0 -1.097872 0.158931 3.736077 7 6 0 -1.185048 0.149544 2.345819 8 1 0 -2.157830 0.208598 1.873286 9 1 0 -2.002466 0.234609 4.328360 10 1 0 0.205340 0.065092 5.444306 11 1 0 2.260818 -0.123254 4.064978 12 1 0 2.103674 -0.125844 1.607595 13 6 0 -1.367346 -0.523637 -0.539985 14 6 0 -2.425178 0.266954 -0.988340 15 6 0 -3.592792 -0.314730 -1.477040 16 6 0 -3.718987 -1.697517 -1.531354 17 6 0 -2.667172 -2.497262 -1.093241 18 6 0 -1.506044 -1.913127 -0.603052 19 1 0 -0.693153 -2.545029 -0.260778 20 1 0 -2.750172 -3.577044 -1.136594 21 1 0 -4.625085 -2.149346 -1.917228 22 1 0 -4.402260 0.318384 -1.821635 23 1 0 -2.336799 1.346228 -0.967462 24 6 0 0.273969 1.428691 -0.564975 25 6 0 0.872882 1.480656 -1.826918 26 6 0 1.191476 2.695273 -2.420988 27 6 0 0.914138 3.888813 -1.760386 28 6 0 0.321803 3.851150 -0.503924 29 6 0 0.007459 2.630862 0.089870 30 1 0 -0.439477 2.618632 1.076367 31 1 0 0.107279 4.773633 0.023165 32 1 0 1.163932 4.838148 -2.219111 33 1 0 1.659470 2.710569 -3.398458 34 1 0 1.089907 0.555915 -2.351320 35 1 0 0.723075 -0.611605 -0.290483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529285 0.000000 3 C 2.521232 1.397819 0.000000 4 C 3.812945 2.427104 1.389142 0.000000 5 C 4.337601 2.809097 2.409430 1.392067 0.000000 6 C 3.845028 2.423701 2.770062 2.401566 1.389595 7 C 2.568620 1.394656 2.397084 2.776771 2.414116 8 H 2.783986 2.149179 3.383245 3.859712 3.390104 9 H 4.712919 3.400343 3.853914 3.386583 2.148250 10 H 5.421079 3.892634 3.392827 2.152539 1.083541 11 H 4.666117 3.404622 2.145027 1.083835 2.151060 12 H 2.697083 2.149074 1.085008 2.142901 3.389441 13 C 1.529285 2.550710 3.786508 4.933810 5.162438 14 C 2.568620 3.498238 4.839285 5.903479 5.937141 15 C 3.845028 4.689700 6.047954 7.041562 6.940555 16 C 4.337601 5.115102 6.392122 7.352062 7.261226 17 C 3.812945 4.521850 5.640821 6.604127 6.648361 18 C 2.521232 3.269864 4.321447 5.375323 5.592263 19 H 2.697083 3.237971 3.986423 5.002028 5.373617 20 H 4.666117 5.271866 6.262055 7.152297 7.200354 21 H 5.421079 6.162432 7.437751 8.351836 8.187235 22 H 4.712919 5.527452 6.907077 7.861924 7.676759 23 H 2.783986 3.653408 4.949228 5.986835 6.015359 24 C 1.529285 2.550710 3.269864 4.521850 5.115102 25 C 2.521232 3.786508 4.321447 5.640821 6.392122 26 C 3.812945 4.933810 5.375323 6.604127 7.352062 27 C 4.337601 5.162438 5.592263 6.648361 7.261226 28 C 3.845028 4.338574 4.825771 5.730652 6.169480 29 C 2.568620 2.968883 3.612961 4.585782 4.986477 30 H 2.783986 2.642898 3.325476 4.047392 4.202626 31 H 4.712919 4.967806 5.401669 6.107267 6.404359 32 H 5.421079 6.215438 6.588833 7.586600 8.195546 33 H 4.666117 5.876186 6.259665 7.518526 8.339983 34 H 2.697083 4.101014 4.594715 5.973199 6.799010 35 H 1.094714 2.107094 2.600121 3.961552 4.738236 6 7 8 9 10 6 C 0.000000 7 C 1.393020 0.000000 8 H 2.143821 1.083087 0.000000 9 H 1.083890 2.146131 2.460123 0.000000 10 H 2.150630 3.397195 4.284547 2.479613 0.000000 11 H 3.386533 3.860560 4.943490 4.286378 2.482541 12 H 3.855053 3.381791 4.282856 4.938915 4.284913 13 C 4.338574 2.968883 2.642898 4.967806 6.215438 14 C 4.908516 3.559259 2.874680 5.333576 6.952647 15 C 5.798756 4.541698 3.682074 6.044301 7.904119 16 C 6.169480 4.986477 4.202626 6.404359 8.195546 17 C 5.730652 4.585782 4.047392 6.107267 7.586600 18 C 4.825771 3.612961 3.325476 5.401669 6.588833 19 H 4.842526 3.781142 3.779149 5.522761 6.337823 20 H 6.358501 5.335191 4.872508 6.704736 8.081364 21 H 7.051896 5.940734 5.100514 7.181138 9.079037 22 H 6.467810 5.267507 4.324576 6.602157 8.607440 23 H 5.006785 3.706267 3.065303 5.421550 7.015308 24 C 4.689700 3.498238 3.653408 5.527452 6.162432 25 C 6.047954 4.839285 4.949228 6.907077 7.437751 26 C 7.041562 5.903479 5.986835 7.861924 8.351836 27 C 6.940555 5.937141 6.015359 7.676759 8.187235 28 C 5.798756 4.908516 5.006785 6.467810 7.051896 29 C 4.541698 3.559259 3.706267 5.267507 5.940734 30 H 3.682074 2.874680 3.065303 4.324576 5.100514 31 H 6.044301 5.333576 5.421550 6.602157 7.181138 32 H 7.904119 6.952647 7.015308 8.607440 9.079037 33 H 8.063211 6.902670 6.973013 8.901903 9.343849 34 H 6.480769 5.234851 5.340010 7.367777 7.860988 35 H 4.485839 3.342210 3.695164 5.429398 5.797738 11 12 13 14 15 11 H 0.000000 12 H 2.462404 0.000000 13 C 5.876186 4.101014 0.000000 14 C 6.902670 5.234851 1.394656 0.000000 15 C 8.063211 6.480769 2.423701 1.393020 0.000000 16 C 8.339983 6.799010 2.809097 2.414116 1.389595 17 C 7.518526 5.973199 2.427104 2.776771 2.401566 18 C 6.259665 4.594715 1.397819 2.397084 2.770062 19 H 5.770885 4.143129 2.149074 3.381791 3.855053 20 H 8.005938 6.557528 3.404622 3.860560 3.386533 21 H 9.343849 7.860988 3.892634 3.397195 2.150630 22 H 8.901903 7.367777 3.400343 2.146131 1.083890 23 H 6.973013 5.340010 2.149179 1.083087 2.143821 24 C 5.271866 3.237971 2.550710 2.968883 4.338574 25 C 6.262055 3.986423 3.269864 3.612961 4.825771 26 C 7.152297 5.002028 4.521850 4.585782 5.730652 27 C 7.200354 5.373617 5.115102 4.986477 6.169480 28 C 6.358501 4.842526 4.689700 4.541698 5.798756 29 C 5.335191 3.781142 3.498238 3.559259 4.908516 30 H 4.872508 3.779149 3.653408 3.706267 5.006785 31 H 6.704736 5.522761 5.527452 5.267507 6.467810 32 H 8.081364 6.337823 6.162432 5.940734 7.051896 33 H 8.005938 5.770885 5.271866 5.335191 6.358501 34 H 6.557528 4.143129 3.237971 3.781142 4.842526 35 H 4.644694 2.396814 2.107094 3.342210 4.485839 16 17 18 19 20 16 C 0.000000 17 C 1.392067 0.000000 18 C 2.409430 1.389142 0.000000 19 H 3.389441 2.142901 1.085008 0.000000 20 H 2.151060 1.083835 2.145027 2.462404 0.000000 21 H 1.083541 2.152539 3.392827 4.284913 2.482541 22 H 2.148250 3.386583 3.853914 4.938915 4.286378 23 H 3.390104 3.859712 3.383245 4.282856 4.943490 24 C 5.162438 4.933810 3.786508 4.101014 5.876186 25 C 5.592263 5.375323 4.321447 4.594715 6.259665 26 C 6.648361 6.604127 5.640821 5.973199 7.518526 27 C 7.261226 7.352062 6.392122 6.799010 8.339983 28 C 6.940555 7.041562 6.047954 6.480769 8.063211 29 C 5.937141 5.903479 4.839285 5.234851 6.902670 30 H 6.015359 5.986835 4.949228 5.340010 6.973013 31 H 7.676759 7.861924 6.907077 7.367777 8.901903 32 H 8.187235 8.351836 7.437751 7.860988 9.343849 33 H 7.200354 7.152297 6.262055 6.557528 8.005938 34 H 5.373617 5.002028 3.986423 4.143129 5.770885 35 H 4.738236 3.961552 2.600121 2.396814 4.644694 21 22 23 24 25 21 H 0.000000 22 H 2.479613 0.000000 23 H 4.284547 2.460123 0.000000 24 C 6.215438 4.967806 2.642898 0.000000 25 C 6.588833 5.401669 3.325476 1.397819 0.000000 26 C 7.586600 6.107267 4.047392 2.427104 1.389142 27 C 8.195546 6.404359 4.202626 2.809097 2.409430 28 C 7.904119 6.044301 3.682074 2.423701 2.770062 29 C 6.952647 5.333576 2.874680 1.394656 2.397084 30 H 7.015308 5.421550 3.065303 2.149179 3.383245 31 H 8.607440 6.602157 4.324576 3.400343 3.853914 32 H 9.079037 7.181138 5.100514 3.892634 3.392827 33 H 8.081364 6.704736 4.872508 3.404622 2.145027 34 H 6.337823 5.522761 3.779149 2.149074 1.085008 35 H 5.797738 5.429398 3.695164 2.107094 2.600121 26 27 28 29 30 26 C 0.000000 27 C 1.392067 0.000000 28 C 2.401566 1.389595 0.000000 29 C 2.776771 2.414116 1.393020 0.000000 30 H 3.859712 3.390104 2.143821 1.083087 0.000000 31 H 3.386583 2.148250 1.083890 2.146131 2.460123 32 H 2.152539 1.083541 2.150630 3.397195 4.284547 33 H 1.083835 2.151060 3.386533 3.860560 4.943490 34 H 2.142901 3.389441 3.855053 3.381791 4.282856 35 H 3.961552 4.738236 4.485839 3.342210 3.695164 31 32 33 34 35 31 H 0.000000 32 H 2.479613 0.000000 33 H 4.286378 2.482541 0.000000 34 H 4.938915 4.284913 2.462404 0.000000 35 H 5.429398 5.797738 4.644694 2.396814 0.000000 Stoichiometry C19H16 Framework group C3[C3(CH),X(C18H15)] Deg. of freedom 33 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.727058 2 6 0 0.000000 1.472653 0.314742 3 6 0 0.714632 2.390454 1.089882 4 6 0 0.763583 3.735654 0.746723 5 6 0 0.095366 4.191186 -0.386338 6 6 0 -0.621408 3.289738 -1.163899 7 6 0 -0.671069 1.942277 -0.814056 8 1 0 -1.247198 1.255597 -1.422023 9 1 0 -1.151370 3.633709 -2.044605 10 1 0 0.128613 5.240207 -0.655617 11 1 0 1.320612 4.429560 1.365521 12 1 0 1.241587 2.044578 1.973019 13 6 0 -1.275355 -0.736327 0.314742 14 6 0 -1.346527 -1.552301 -0.814056 15 6 0 -2.538292 -2.183024 -1.163899 16 6 0 -3.677356 -2.013003 -0.386338 17 6 0 -3.616962 -1.206545 0.746723 18 6 0 -2.427510 -0.576338 1.089882 19 1 0 -2.391450 0.052957 1.973019 20 1 0 -4.496417 -1.071096 1.365521 21 1 0 -4.602458 -2.508721 -0.655617 22 1 0 -2.571199 -2.813970 -2.044605 23 1 0 -0.463780 -1.707904 -1.422023 24 6 0 1.275355 -0.736327 0.314742 25 6 0 1.712878 -1.814116 1.089882 26 6 0 2.853380 -2.529109 0.746723 27 6 0 3.581990 -2.178182 -0.386338 28 6 0 3.159701 -1.106713 -1.163899 29 6 0 2.017596 -0.389976 -0.814056 30 1 0 1.710978 0.452307 -1.422023 31 1 0 3.722569 -0.819739 -2.044605 32 1 0 4.473846 -2.731485 -0.655617 33 1 0 3.175805 -3.358464 1.365521 34 1 0 1.149863 -2.097535 1.973019 35 1 0 0.000000 0.000000 1.821772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3864874 0.3864874 0.2264094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 647 symmetry adapted cartesian basis functions of A symmetry. There are 609 symmetry adapted basis functions of A symmetry. 609 basis functions, 926 primitive gaussians, 647 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1282.5464817915 Hartrees. NAtoms= 35 NActive= 35 NUniq= 13 SFac= 4.00D+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= 609 RedAO= T EigKep= 1.11D-06 NBF= 609 NBsUse= 606 1.00D-06 EigRej= 8.75D-07 NBFU= 606 Initial guess from the checkpoint file: "/scratch/webmo-13362/124475/Gau-29682.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. DSYEVD-2 returned Info= 1213 IAlg= 4 N= 606 NDim= 606 NE2= 440865 trying DSYEV. SCF Done: E(RB3LYP) = -733.863963716 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 606 NBasis= 609 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 606 NOA= 65 NOB= 65 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.18118731D+03 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 2 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. 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=11111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 8.37D-14 2.38D-09 XBig12= 2.50D+02 6.46D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.37D-14 2.38D-09 XBig12= 8.96D+01 1.45D+00. 42 vectors produced by pass 2 Test12= 8.37D-14 2.38D-09 XBig12= 9.07D+00 3.33D-01. 42 vectors produced by pass 3 Test12= 8.37D-14 2.38D-09 XBig12= 2.97D-01 5.21D-02. 42 vectors produced by pass 4 Test12= 8.37D-14 2.38D-09 XBig12= 3.10D-03 6.39D-03. 42 vectors produced by pass 5 Test12= 8.37D-14 2.38D-09 XBig12= 2.47D-05 6.50D-04. 32 vectors produced by pass 6 Test12= 8.37D-14 2.38D-09 XBig12= 1.36D-07 3.25D-05. 15 vectors produced by pass 7 Test12= 8.37D-14 2.38D-09 XBig12= 6.05D-10 2.33D-06. 6 vectors produced by pass 8 Test12= 8.37D-14 2.38D-09 XBig12= 2.72D-11 4.97D-07. 5 vectors produced by pass 9 Test12= 8.37D-14 2.38D-09 XBig12= 7.79D-12 2.96D-07. 4 vectors produced by pass 10 Test12= 8.37D-14 2.38D-09 XBig12= 5.85D-13 6.52D-08. 4 vectors produced by pass 11 Test12= 8.37D-14 2.38D-09 XBig12= 1.92D-14 1.36D-08. 3 vectors produced by pass 12 Test12= 8.37D-14 2.38D-09 XBig12= 3.41D-15 6.17D-09. 3 vectors produced by pass 13 Test12= 8.37D-14 2.38D-09 XBig12= 1.67D-14 1.05D-08. 3 vectors produced by pass 14 Test12= 8.37D-14 2.38D-09 XBig12= 1.64D-13 4.95D-08. 3 vectors produced by pass 15 Test12= 8.37D-14 2.38D-09 XBig12= 1.03D-14 1.10D-08. 3 vectors produced by pass 16 Test12= 8.37D-14 2.38D-09 XBig12= 1.09D-14 1.29D-08. 3 vectors produced by pass 17 Test12= 8.37D-14 2.38D-09 XBig12= 4.09D-14 2.13D-08. 3 vectors produced by pass 18 Test12= 8.37D-14 2.38D-09 XBig12= 1.40D-14 1.14D-08. 3 vectors produced by pass 19 Test12= 8.37D-14 2.38D-09 XBig12= 1.84D-14 1.31D-08. 3 vectors produced by pass 20 Test12= 8.37D-14 2.38D-09 XBig12= 1.63D-14 1.21D-08. 3 vectors produced by pass 21 Test12= 8.37D-14 2.38D-09 XBig12= 2.03D-14 1.26D-08. 3 vectors produced by pass 22 Test12= 8.37D-14 2.38D-09 XBig12= 1.95D-14 1.09D-08. 3 vectors produced by pass 23 Test12= 8.37D-14 2.38D-09 XBig12= 3.13D-14 1.63D-08. 3 vectors produced by pass 24 Test12= 8.37D-14 2.38D-09 XBig12= 9.74D-15 8.95D-09. 3 vectors produced by pass 25 Test12= 8.37D-14 2.38D-09 XBig12= 1.29D-14 9.83D-09. 3 vectors produced by pass 26 Test12= 8.37D-14 2.38D-09 XBig12= 2.64D-14 1.16D-08. 3 vectors produced by pass 27 Test12= 8.37D-14 2.38D-09 XBig12= 8.09D-15 9.40D-09. 3 vectors produced by pass 28 Test12= 8.37D-14 2.38D-09 XBig12= 4.53D-14 1.84D-08. 3 vectors produced by pass 29 Test12= 8.37D-14 2.38D-09 XBig12= 3.06D-14 1.59D-08. 3 vectors produced by pass 30 Test12= 8.37D-14 2.38D-09 XBig12= 2.02D-14 1.06D-08. 3 vectors produced by pass 31 Test12= 8.37D-14 2.38D-09 XBig12= 2.13D-14 1.21D-08. 3 vectors produced by pass 32 Test12= 8.37D-14 2.38D-09 XBig12= 4.29D-15 5.43D-09. 3 vectors produced by pass 33 Test12= 8.37D-14 2.38D-09 XBig12= 1.06D-14 7.84D-09. 3 vectors produced by pass 34 Test12= 8.37D-14 2.38D-09 XBig12= 3.92D-14 2.00D-08. 3 vectors produced by pass 35 Test12= 8.37D-14 2.38D-09 XBig12= 9.43D-15 7.19D-09. 3 vectors produced by pass 36 Test12= 8.37D-14 2.38D-09 XBig12= 1.92D-14 1.22D-08. 3 vectors produced by pass 37 Test12= 8.37D-14 2.38D-09 XBig12= 1.01D-14 8.79D-09. 3 vectors produced by pass 38 Test12= 8.37D-14 2.38D-09 XBig12= 1.34D-14 8.08D-09. 3 vectors produced by pass 39 Test12= 8.37D-14 2.38D-09 XBig12= 2.10D-14 1.20D-08. 3 vectors produced by pass 40 Test12= 8.37D-14 2.38D-09 XBig12= 1.96D-14 1.02D-08. 3 vectors produced by pass 41 Test12= 8.37D-14 2.38D-09 XBig12= 9.65D-15 7.18D-09. 3 vectors produced by pass 42 Test12= 8.37D-14 2.38D-09 XBig12= 1.43D-14 7.67D-09. 3 vectors produced by pass 43 Test12= 8.37D-14 2.38D-09 XBig12= 1.53D-14 9.52D-09. 3 vectors produced by pass 44 Test12= 8.37D-14 2.38D-09 XBig12= 9.90D-15 6.30D-09. 3 vectors produced by pass 45 Test12= 8.37D-14 2.38D-09 XBig12= 1.53D-14 1.00D-08. 3 vectors produced by pass 46 Test12= 8.37D-14 2.38D-09 XBig12= 1.17D-14 8.05D-09. 3 vectors produced by pass 47 Test12= 8.37D-14 2.38D-09 XBig12= 2.23D-14 9.15D-09. 3 vectors produced by pass 48 Test12= 8.37D-14 2.38D-09 XBig12= 3.18D-14 1.30D-08. 3 vectors produced by pass 49 Test12= 8.37D-14 2.38D-09 XBig12= 1.59D-14 9.69D-09. 3 vectors produced by pass 50 Test12= 8.37D-14 2.38D-09 XBig12= 3.76D-14 1.18D-08. 3 vectors produced by pass 51 Test12= 8.37D-14 2.38D-09 XBig12= 1.39D-14 1.09D-08. 3 vectors produced by pass 52 Test12= 8.37D-14 2.38D-09 XBig12= 3.88D-14 1.36D-08. 3 vectors produced by pass 53 Test12= 8.37D-14 2.38D-09 XBig12= 1.40D-14 8.11D-09. 3 vectors produced by pass 54 Test12= 8.37D-14 2.38D-09 XBig12= 2.41D-14 1.27D-08. 3 vectors produced by pass 55 Test12= 8.37D-14 2.38D-09 XBig12= 1.68D-14 9.34D-09. 3 vectors produced by pass 56 Test12= 8.37D-14 2.38D-09 XBig12= 1.53D-14 8.30D-09. 3 vectors produced by pass 57 Test12= 8.37D-14 2.38D-09 XBig12= 1.21D-14 8.61D-09. 3 vectors produced by pass 58 Test12= 8.37D-14 2.38D-09 XBig12= 2.37D-14 1.16D-08. 3 vectors produced by pass 59 Test12= 8.37D-14 2.38D-09 XBig12= 1.10D-14 7.46D-09. 3 vectors produced by pass 60 Test12= 8.37D-14 2.38D-09 XBig12= 1.62D-14 8.66D-09. 3 vectors produced by pass 61 Test12= 8.37D-14 2.38D-09 XBig12= 1.44D-14 1.01D-08. 3 vectors produced by pass 62 Test12= 8.37D-14 2.38D-09 XBig12= 1.92D-14 8.92D-09. 3 vectors produced by pass 63 Test12= 8.37D-14 2.38D-09 XBig12= 1.91D-14 1.00D-08. 3 vectors produced by pass 64 Test12= 8.37D-14 2.38D-09 XBig12= 1.96D-14 1.24D-08. 3 vectors produced by pass 65 Test12= 8.37D-14 2.38D-09 XBig12= 1.37D-14 7.79D-09. 3 vectors produced by pass 66 Test12= 8.37D-14 2.38D-09 XBig12= 2.51D-14 1.30D-08. 3 vectors produced by pass 67 Test12= 8.37D-14 2.38D-09 XBig12= 1.28D-14 8.88D-09. 3 vectors produced by pass 68 Test12= 8.37D-14 2.38D-09 XBig12= 1.84D-14 1.07D-08. 3 vectors produced by pass 69 Test12= 8.37D-14 2.38D-09 XBig12= 1.80D-14 1.09D-08. 3 vectors produced by pass 70 Test12= 8.37D-14 2.38D-09 XBig12= 5.56D-14 1.72D-08. 3 vectors produced by pass 71 Test12= 8.37D-14 2.38D-09 XBig12= 8.64D-15 7.61D-09. 3 vectors produced by pass 72 Test12= 8.37D-14 2.38D-09 XBig12= 2.28D-14 1.21D-08. 3 vectors produced by pass 73 Test12= 8.37D-14 2.38D-09 XBig12= 1.82D-14 9.02D-09. 3 vectors produced by pass 74 Test12= 8.37D-14 2.38D-09 XBig12= 1.70D-14 8.99D-09. 3 vectors produced by pass 75 Test12= 8.37D-14 2.38D-09 XBig12= 1.39D-14 7.94D-09. 3 vectors produced by pass 76 Test12= 8.37D-14 2.38D-09 XBig12= 2.27D-14 1.15D-08. 3 vectors produced by pass 77 Test12= 8.37D-14 2.38D-09 XBig12= 1.09D-14 7.21D-09. 3 vectors produced by pass 78 Test12= 8.37D-14 2.38D-09 XBig12= 1.49D-14 9.11D-09. 3 vectors produced by pass 79 Test12= 8.37D-14 2.38D-09 XBig12= 9.83D-15 6.40D-09. 3 vectors produced by pass 80 Test12= 8.37D-14 2.38D-09 XBig12= 1.73D-14 9.58D-09. 3 vectors produced by pass 81 Test12= 8.37D-14 2.38D-09 XBig12= 8.29D-15 6.99D-09. 3 vectors produced by pass 82 Test12= 8.37D-14 2.38D-09 XBig12= 1.75D-14 9.80D-09. 3 vectors produced by pass 83 Test12= 8.37D-14 2.38D-09 XBig12= 1.76D-14 8.71D-09. 3 vectors produced by pass 84 Test12= 8.37D-14 2.38D-09 XBig12= 1.17D-14 9.08D-09. 3 vectors produced by pass 85 Test12= 8.37D-14 2.38D-09 XBig12= 5.93D-15 5.06D-09. 3 vectors produced by pass 86 Test12= 8.37D-14 2.38D-09 XBig12= 7.37D-15 5.82D-09. 3 vectors produced by pass 87 Test12= 8.37D-14 2.38D-09 XBig12= 1.34D-14 8.45D-09. 3 vectors produced by pass 88 Test12= 8.37D-14 2.38D-09 XBig12= 8.27D-15 6.33D-09. 3 vectors produced by pass 89 Test12= 8.37D-14 2.38D-09 XBig12= 1.25D-14 1.03D-08. 3 vectors produced by pass 90 Test12= 8.37D-14 2.38D-09 XBig12= 2.19D-14 1.37D-08. 3 vectors produced by pass 91 Test12= 8.37D-14 2.38D-09 XBig12= 1.12D-14 8.42D-09. 3 vectors produced by pass 92 Test12= 8.37D-14 2.38D-09 XBig12= 1.08D-14 6.64D-09. 3 vectors produced by pass 93 Test12= 8.37D-14 2.38D-09 XBig12= 9.59D-15 6.44D-09. 3 vectors produced by pass 94 Test12= 8.37D-14 2.38D-09 XBig12= 7.57D-15 6.23D-09. 3 vectors produced by pass 95 Test12= 8.37D-14 2.38D-09 XBig12= 1.65D-14 9.76D-09. 3 vectors produced by pass 96 Test12= 8.37D-14 2.38D-09 XBig12= 1.09D-14 6.69D-09. 3 vectors produced by pass 97 Test12= 8.37D-14 2.38D-09 XBig12= 1.63D-14 8.54D-09. 3 vectors produced by pass 98 Test12= 8.37D-14 2.38D-09 XBig12= 1.03D-14 6.38D-09. 3 vectors produced by pass 99 Test12= 8.37D-14 2.38D-09 XBig12= 1.04D-14 7.05D-09. 3 vectors produced by pass100 Test12= 8.37D-14 2.38D-09 XBig12= 2.22D-14 9.09D-09. 3 vectors produced by pass101 Test12= 8.37D-14 2.38D-09 XBig12= 2.88D-15 3.74D-09. 3 vectors produced by pass102 Test12= 8.37D-14 2.38D-09 XBig12= 1.38D-14 9.23D-09. 3 vectors produced by pass103 Test12= 8.37D-14 2.38D-09 XBig12= 2.14D-14 9.51D-09. 3 vectors produced by pass104 Test12= 8.37D-14 2.38D-09 XBig12= 1.30D-14 7.43D-09. 3 vectors produced by pass105 Test12= 8.37D-14 2.38D-09 XBig12= 1.08D-14 7.26D-09. 3 vectors produced by pass106 Test12= 8.37D-14 2.38D-09 XBig12= 1.01D-14 7.08D-09. 3 vectors produced by pass107 Test12= 8.37D-14 2.38D-09 XBig12= 9.55D-15 7.01D-09. 3 vectors produced by pass108 Test12= 8.37D-14 2.38D-09 XBig12= 1.15D-14 7.58D-09. 3 vectors produced by pass109 Test12= 8.37D-14 2.38D-09 XBig12= 1.62D-14 9.76D-09. 3 vectors produced by pass110 Test12= 8.37D-14 2.38D-09 XBig12= 6.25D-15 6.18D-09. 3 vectors produced by pass111 Test12= 8.37D-14 2.38D-09 XBig12= 2.12D-14 9.22D-09. 3 vectors produced by pass112 Test12= 8.37D-14 2.38D-09 XBig12= 1.15D-14 6.97D-09. 3 vectors produced by pass113 Test12= 8.37D-14 2.38D-09 XBig12= 2.01D-14 9.53D-09. 3 vectors produced by pass114 Test12= 8.37D-14 2.38D-09 XBig12= 1.04D-14 1.01D-08. 3 vectors produced by pass115 Test12= 8.37D-14 2.38D-09 XBig12= 1.65D-14 8.84D-09. 3 vectors produced by pass116 Test12= 8.37D-14 2.38D-09 XBig12= 1.50D-14 9.06D-09. 3 vectors produced by pass117 Test12= 8.37D-14 2.38D-09 XBig12= 3.03D-14 1.22D-08. 3 vectors produced by pass118 Test12= 8.37D-14 2.38D-09 XBig12= 6.74D-15 5.15D-09. 3 vectors produced by pass119 Test12= 8.37D-14 2.38D-09 XBig12= 4.81D-15 4.45D-09. 3 vectors produced by pass120 Test12= 8.37D-14 2.38D-09 XBig12= 1.21D-14 8.43D-09. 3 vectors produced by pass121 Test12= 8.37D-14 2.38D-09 XBig12= 1.11D-14 7.14D-09. 3 vectors produced by pass122 Test12= 8.37D-14 2.38D-09 XBig12= 1.45D-14 8.80D-09. 3 vectors produced by pass123 Test12= 8.37D-14 2.38D-09 XBig12= 1.31D-14 6.99D-09. 3 vectors produced by pass124 Test12= 8.37D-14 2.38D-09 XBig12= 9.46D-15 5.92D-09. 3 vectors produced by pass125 Test12= 8.37D-14 2.38D-09 XBig12= 1.06D-14 7.82D-09. 3 vectors produced by pass126 Test12= 8.37D-14 2.38D-09 XBig12= 9.31D-15 5.98D-09. 3 vectors produced by pass127 Test12= 8.37D-14 2.38D-09 XBig12= 1.59D-14 7.98D-09. 3 vectors produced by pass128 Test12= 8.37D-14 2.38D-09 XBig12= 6.96D-15 5.25D-09. 3 vectors produced by pass129 Test12= 8.37D-14 2.38D-09 XBig12= 8.73D-15 6.82D-09. 3 vectors produced by pass130 Test12= 8.37D-14 2.38D-09 XBig12= 2.89D-14 1.06D-08. 3 vectors produced by pass131 Test12= 8.37D-14 2.38D-09 XBig12= 8.48D-15 7.26D-09. 3 vectors produced by pass132 Test12= 8.37D-14 2.38D-09 XBig12= 1.96D-14 9.51D-09. 3 vectors produced by pass133 Test12= 8.37D-14 2.38D-09 XBig12= 8.74D-15 6.07D-09. 3 vectors produced by pass134 Test12= 8.37D-14 2.38D-09 XBig12= 6.38D-15 5.15D-09. 3 vectors produced by pass135 Test12= 8.37D-14 2.38D-09 XBig12= 6.97D-15 5.01D-09. 3 vectors produced by pass136 Test12= 8.37D-14 2.38D-09 XBig12= 1.62D-14 7.90D-09. 3 vectors produced by pass137 Test12= 8.37D-14 2.38D-09 XBig12= 1.09D-14 6.77D-09. 3 vectors produced by pass138 Test12= 8.37D-14 2.38D-09 XBig12= 9.16D-15 5.85D-09. 3 vectors produced by pass139 Test12= 8.37D-14 2.38D-09 XBig12= 9.71D-15 6.85D-09. 3 vectors produced by pass140 Test12= 8.37D-14 2.38D-09 XBig12= 9.27D-15 7.02D-09. 3 vectors produced by pass141 Test12= 8.37D-14 2.38D-09 XBig12= 1.16D-14 6.41D-09. 3 vectors produced by pass142 Test12= 8.37D-14 2.38D-09 XBig12= 6.37D-15 5.17D-09. 3 vectors produced by pass143 Test12= 8.37D-14 2.38D-09 XBig12= 9.48D-15 7.36D-09. 3 vectors produced by pass144 Test12= 8.37D-14 2.38D-09 XBig12= 9.26D-15 6.21D-09. 3 vectors produced by pass145 Test12= 8.37D-14 2.38D-09 XBig12= 1.25D-14 6.84D-09. 3 vectors produced by pass146 Test12= 8.37D-14 2.38D-09 XBig12= 1.29D-14 6.87D-09. 3 vectors produced by pass147 Test12= 8.37D-14 2.38D-09 XBig12= 1.28D-14 6.85D-09. 3 vectors produced by pass148 Test12= 8.37D-14 2.38D-09 XBig12= 1.36D-14 8.54D-09. 3 vectors produced by pass149 Test12= 8.37D-14 2.38D-09 XBig12= 6.80D-15 5.38D-09. 3 vectors produced by pass150 Test12= 8.37D-14 2.38D-09 XBig12= 1.32D-14 8.19D-09. 3 vectors produced by pass151 Test12= 8.37D-14 2.38D-09 XBig12= 9.16D-15 7.73D-09. 3 vectors produced by pass152 Test12= 8.37D-14 2.38D-09 XBig12= 6.15D-15 5.08D-09. 3 vectors produced by pass153 Test12= 8.37D-14 2.38D-09 XBig12= 7.86D-15 7.04D-09. 3 vectors produced by pass154 Test12= 8.37D-14 2.38D-09 XBig12= 1.03D-14 7.02D-09. 3 vectors produced by pass155 Test12= 8.37D-14 2.38D-09 XBig12= 3.99D-15 4.53D-09. 3 vectors produced by pass156 Test12= 8.37D-14 2.38D-09 XBig12= 5.13D-15 5.27D-09. 3 vectors produced by pass157 Test12= 8.37D-14 2.38D-09 XBig12= 1.34D-14 8.33D-09. 3 vectors produced by pass158 Test12= 8.37D-14 2.38D-09 XBig12= 5.81D-15 5.64D-09. 3 vectors produced by pass159 Test12= 8.37D-14 2.38D-09 XBig12= 4.61D-15 5.26D-09. 3 vectors produced by pass160 Test12= 8.37D-14 2.38D-09 XBig12= 1.18D-14 7.45D-09. 3 vectors produced by pass161 Test12= 8.37D-14 2.38D-09 XBig12= 7.90D-15 5.54D-09. 3 vectors produced by pass162 Test12= 8.37D-14 2.38D-09 XBig12= 1.50D-14 8.37D-09. 3 vectors produced by pass163 Test12= 8.37D-14 2.38D-09 XBig12= 7.16D-15 5.47D-09. 3 vectors produced by pass164 Test12= 8.37D-14 2.38D-09 XBig12= 7.91D-15 6.07D-09. 3 vectors produced by pass165 Test12= 8.37D-14 2.38D-09 XBig12= 1.24D-14 7.29D-09. 3 vectors produced by pass166 Test12= 8.37D-14 2.38D-09 XBig12= 4.23D-15 4.03D-09. 3 vectors produced by pass167 Test12= 8.37D-14 2.38D-09 XBig12= 1.41D-14 7.86D-09. 3 vectors produced by pass168 Test12= 8.37D-14 2.38D-09 XBig12= 6.97D-15 5.24D-09. 3 vectors produced by pass169 Test12= 8.37D-14 2.38D-09 XBig12= 9.88D-15 6.98D-09. 3 vectors produced by pass170 Test12= 8.37D-14 2.38D-09 XBig12= 1.14D-14 6.83D-09. 3 vectors produced by pass171 Test12= 8.37D-14 2.38D-09 XBig12= 6.48D-15 5.40D-09. 3 vectors produced by pass172 Test12= 8.37D-14 2.38D-09 XBig12= 1.15D-14 7.42D-09. 3 vectors produced by pass173 Test12= 8.37D-14 2.38D-09 XBig12= 1.25D-14 7.53D-09. 3 vectors produced by pass174 Test12= 8.37D-14 2.38D-09 XBig12= 5.05D-15 5.12D-09. 3 vectors produced by pass175 Test12= 8.37D-14 2.38D-09 XBig12= 1.18D-14 7.50D-09. 3 vectors produced by pass176 Test12= 8.37D-14 2.38D-09 XBig12= 1.21D-14 6.31D-09. 3 vectors produced by pass177 Test12= 8.37D-14 2.38D-09 XBig12= 1.47D-14 7.39D-09. 3 vectors produced by pass178 Test12= 8.37D-14 2.38D-09 XBig12= 6.73D-15 4.89D-09. 3 vectors produced by pass179 Test12= 8.37D-14 2.38D-09 XBig12= 1.24D-14 6.98D-09. 3 vectors produced by pass180 Test12= 8.37D-14 2.38D-09 XBig12= 7.40D-15 5.34D-09. 3 vectors produced by pass181 Test12= 8.37D-14 2.38D-09 XBig12= 1.40D-14 7.15D-09. 3 vectors produced by pass182 Test12= 8.37D-14 2.38D-09 XBig12= 1.44D-14 7.09D-09. 3 vectors produced by pass183 Test12= 8.37D-14 2.38D-09 XBig12= 1.51D-14 7.85D-09. 3 vectors produced by pass184 Test12= 8.37D-14 2.38D-09 XBig12= 8.78D-15 5.08D-09. 3 vectors produced by pass185 Test12= 8.37D-14 2.38D-09 XBig12= 1.02D-14 7.05D-09. 3 vectors produced by pass186 Test12= 8.37D-14 2.38D-09 XBig12= 9.48D-15 5.28D-09. 3 vectors produced by pass187 Test12= 8.37D-14 2.38D-09 XBig12= 9.39D-15 5.00D-09. 2 vectors produced by pass188 Test12= 8.37D-14 2.38D-09 XBig12= 2.58D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 848 with 42 vectors. Isotropic polarizability for W= 0.000000 218.14 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) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19542 -10.18544 -10.18544 -10.18543 -10.17552 Alpha occ. eigenvalues -- -10.17552 -10.17552 -10.17506 -10.17506 -10.17506 Alpha occ. eigenvalues -- -10.17394 -10.17394 -10.17393 -10.17382 -10.17382 Alpha occ. eigenvalues -- -10.17382 -10.17224 -10.17224 -10.17224 -0.87880 Alpha occ. eigenvalues -- -0.85841 -0.85841 -0.80521 -0.75228 -0.75228 Alpha occ. eigenvalues -- -0.75119 -0.74604 -0.74604 -0.68296 -0.61602 Alpha occ. eigenvalues -- -0.61323 -0.61323 -0.59900 -0.59900 -0.57085 Alpha occ. eigenvalues -- -0.52472 -0.52472 -0.50653 -0.47789 -0.46660 Alpha occ. eigenvalues -- -0.46660 -0.45110 -0.45110 -0.44707 -0.42603 Alpha occ. eigenvalues -- -0.42540 -0.42540 -0.42000 -0.42000 -0.39800 Alpha occ. eigenvalues -- -0.37222 -0.37222 -0.36721 -0.36180 -0.35202 Alpha occ. eigenvalues -- -0.35202 -0.33991 -0.33748 -0.33748 -0.26270 Alpha occ. eigenvalues -- -0.26270 -0.26223 -0.25349 -0.25349 -0.24005 Alpha virt. eigenvalues -- -0.02803 -0.02265 -0.02265 -0.01053 -0.00840 Alpha virt. eigenvalues -- -0.00840 -0.00133 0.01000 0.01000 0.01659 Alpha virt. eigenvalues -- 0.02753 0.02753 0.03108 0.03970 0.03970 Alpha virt. eigenvalues -- 0.04681 0.05108 0.05108 0.06238 0.06238 Alpha virt. eigenvalues -- 0.06522 0.06634 0.07855 0.08233 0.08233 Alpha virt. eigenvalues -- 0.09424 0.09742 0.09742 0.10524 0.10524 Alpha virt. eigenvalues -- 0.11015 0.12149 0.12172 0.12172 0.12720 Alpha virt. eigenvalues -- 0.13300 0.13300 0.13895 0.13895 0.13969 Alpha virt. eigenvalues -- 0.13969 0.14059 0.15078 0.15625 0.15625 Alpha virt. eigenvalues -- 0.16241 0.16758 0.16758 0.16954 0.17419 Alpha virt. eigenvalues -- 0.17419 0.18102 0.18788 0.18788 0.18928 Alpha virt. eigenvalues -- 0.19077 0.19705 0.19958 0.19958 0.20516 Alpha virt. eigenvalues -- 0.20516 0.20632 0.21016 0.21061 0.21061 Alpha virt. eigenvalues -- 0.21401 0.21401 0.21586 0.22605 0.22605 Alpha virt. eigenvalues -- 0.23130 0.23514 0.23514 0.24282 0.24282 Alpha virt. eigenvalues -- 0.24313 0.24776 0.25373 0.25373 0.25913 Alpha virt. eigenvalues -- 0.26214 0.26214 0.26666 0.27032 0.27032 Alpha virt. eigenvalues -- 0.27638 0.28641 0.28641 0.28678 0.29380 Alpha virt. eigenvalues -- 0.29450 0.29450 0.30200 0.30200 0.30954 Alpha virt. eigenvalues -- 0.31746 0.31746 0.31939 0.32553 0.32771 Alpha virt. eigenvalues -- 0.32771 0.33721 0.33721 0.35906 0.35906 Alpha virt. eigenvalues -- 0.36712 0.38225 0.38502 0.38502 0.39058 Alpha virt. eigenvalues -- 0.40034 0.40034 0.41153 0.46337 0.46337 Alpha virt. eigenvalues -- 0.47433 0.49899 0.50036 0.50036 0.50666 Alpha virt. eigenvalues -- 0.50666 0.50675 0.51084 0.52255 0.52272 Alpha virt. eigenvalues -- 0.52272 0.52480 0.52480 0.53797 0.53797 Alpha virt. eigenvalues -- 0.54466 0.54736 0.55220 0.55220 0.56462 Alpha virt. eigenvalues -- 0.56859 0.56859 0.57870 0.58853 0.58853 Alpha virt. eigenvalues -- 0.59771 0.61262 0.61608 0.61608 0.62213 Alpha virt. eigenvalues -- 0.62213 0.63557 0.63589 0.63589 0.64670 Alpha virt. eigenvalues -- 0.65119 0.65119 0.65343 0.65361 0.65361 Alpha virt. eigenvalues -- 0.65986 0.66624 0.66624 0.67528 0.67528 Alpha virt. eigenvalues -- 0.67895 0.68471 0.68753 0.68753 0.69124 Alpha virt. eigenvalues -- 0.70311 0.70311 0.70835 0.71682 0.71682 Alpha virt. eigenvalues -- 0.71836 0.73472 0.73882 0.73882 0.76001 Alpha virt. eigenvalues -- 0.76001 0.76628 0.77189 0.77189 0.77984 Alpha virt. eigenvalues -- 0.77984 0.78413 0.79255 0.79556 0.79556 Alpha virt. eigenvalues -- 0.80447 0.80447 0.81059 0.81314 0.81395 Alpha virt. eigenvalues -- 0.81395 0.82221 0.82221 0.82467 0.83490 Alpha virt. eigenvalues -- 0.83729 0.83729 0.84394 0.84472 0.84472 Alpha virt. eigenvalues -- 0.84984 0.84984 0.85649 0.86398 0.87641 Alpha virt. eigenvalues -- 0.87641 0.89722 0.89722 0.90981 0.91796 Alpha virt. eigenvalues -- 0.93537 0.93537 0.95793 0.95793 0.96779 Alpha virt. eigenvalues -- 0.98461 1.01368 1.02693 1.02693 1.04239 Alpha virt. eigenvalues -- 1.04474 1.04474 1.07927 1.08345 1.08345 Alpha virt. eigenvalues -- 1.11252 1.11526 1.11526 1.12854 1.12854 Alpha virt. eigenvalues -- 1.16540 1.16540 1.17557 1.20108 1.20852 Alpha virt. eigenvalues -- 1.21178 1.21178 1.21194 1.23488 1.23488 Alpha virt. eigenvalues -- 1.24280 1.24740 1.24740 1.25201 1.27066 Alpha virt. eigenvalues -- 1.27066 1.28794 1.28794 1.30313 1.31261 Alpha virt. eigenvalues -- 1.31261 1.32397 1.32397 1.33276 1.34798 Alpha virt. eigenvalues -- 1.34917 1.34917 1.35968 1.36566 1.36566 Alpha virt. eigenvalues -- 1.37169 1.37458 1.37458 1.38629 1.39891 Alpha virt. eigenvalues -- 1.39891 1.40561 1.44731 1.44731 1.46834 Alpha virt. eigenvalues -- 1.49008 1.49008 1.49487 1.50287 1.50287 Alpha virt. eigenvalues -- 1.51832 1.53352 1.53352 1.54074 1.56208 Alpha virt. eigenvalues -- 1.56208 1.56583 1.56996 1.56996 1.59595 Alpha virt. eigenvalues -- 1.60624 1.60624 1.60624 1.63244 1.63244 Alpha virt. eigenvalues -- 1.63435 1.66169 1.66731 1.66731 1.69212 Alpha virt. eigenvalues -- 1.69212 1.69704 1.71554 1.76262 1.76262 Alpha virt. eigenvalues -- 1.78250 1.79454 1.79454 1.81740 1.81740 Alpha virt. eigenvalues -- 1.83025 1.84386 1.86078 1.86078 1.92175 Alpha virt. eigenvalues -- 1.94521 1.94521 1.98625 1.99066 1.99066 Alpha virt. eigenvalues -- 2.01813 2.02371 2.02371 2.12814 2.12814 Alpha virt. eigenvalues -- 2.15775 2.17594 2.17594 2.18280 2.24831 Alpha virt. eigenvalues -- 2.25810 2.25810 2.32942 2.32942 2.34879 Alpha virt. eigenvalues -- 2.34879 2.34882 2.36279 2.37049 2.37049 Alpha virt. eigenvalues -- 2.43835 2.49348 2.53133 2.53133 2.62214 Alpha virt. eigenvalues -- 2.62374 2.62374 2.65678 2.66937 2.66937 Alpha virt. eigenvalues -- 2.67096 2.67499 2.67499 2.71576 2.71576 Alpha virt. eigenvalues -- 2.72850 2.74484 2.74484 2.75439 2.76585 Alpha virt. eigenvalues -- 2.76590 2.76590 2.77924 2.77925 2.77925 Alpha virt. eigenvalues -- 2.81207 2.82408 2.82408 2.84331 2.84791 Alpha virt. eigenvalues -- 2.84791 2.85724 2.85724 2.85725 2.86239 Alpha virt. eigenvalues -- 2.88771 2.88771 2.93036 2.93036 2.93188 Alpha virt. eigenvalues -- 2.94221 2.98115 2.98115 2.99558 3.01542 Alpha virt. eigenvalues -- 3.01542 3.05802 3.05991 3.05991 3.06015 Alpha virt. eigenvalues -- 3.08103 3.08103 3.12866 3.13585 3.13585 Alpha virt. eigenvalues -- 3.13691 3.15735 3.15735 3.17253 3.18387 Alpha virt. eigenvalues -- 3.18387 3.19536 3.21631 3.21631 3.22312 Alpha virt. eigenvalues -- 3.22806 3.22806 3.25875 3.27622 3.27622 Alpha virt. eigenvalues -- 3.28597 3.28597 3.31021 3.31021 3.31473 Alpha virt. eigenvalues -- 3.32677 3.33080 3.33080 3.34045 3.35159 Alpha virt. eigenvalues -- 3.35159 3.35902 3.37461 3.37911 3.37911 Alpha virt. eigenvalues -- 3.39507 3.39720 3.39720 3.41140 3.45939 Alpha virt. eigenvalues -- 3.45939 3.47957 3.47957 3.48165 3.49752 Alpha virt. eigenvalues -- 3.50747 3.50747 3.51440 3.52480 3.52480 Alpha virt. eigenvalues -- 3.55322 3.55322 3.56719 3.59059 3.59163 Alpha virt. eigenvalues -- 3.59163 3.59914 3.59957 3.59957 3.60770 Alpha virt. eigenvalues -- 3.60770 3.62045 3.63262 3.63853 3.63853 Alpha virt. eigenvalues -- 3.65743 3.66764 3.66764 3.67527 3.70244 Alpha virt. eigenvalues -- 3.70244 3.72517 3.73343 3.73661 3.73661 Alpha virt. eigenvalues -- 3.75142 3.75142 3.76451 3.77287 3.77287 Alpha virt. eigenvalues -- 3.77793 3.79206 3.79206 3.80888 3.81487 Alpha virt. eigenvalues -- 3.81487 3.83981 3.83981 3.85750 3.87400 Alpha virt. eigenvalues -- 3.87400 3.88429 3.92003 3.92701 3.93263 Alpha virt. eigenvalues -- 3.93263 3.93605 3.93605 3.95402 3.95723 Alpha virt. eigenvalues -- 3.95723 3.96966 3.97654 3.97787 3.97787 Alpha virt. eigenvalues -- 4.00906 4.00906 4.08122 4.08122 4.10411 Alpha virt. eigenvalues -- 4.14313 4.14313 4.16988 4.20764 4.20764 Alpha virt. eigenvalues -- 4.23806 4.32946 4.36837 4.36837 4.51575 Alpha virt. eigenvalues -- 4.54371 4.54371 4.57388 4.60943 4.60943 Alpha virt. eigenvalues -- 4.64392 4.69401 4.69401 4.83883 4.84856 Alpha virt. eigenvalues -- 4.84928 4.84928 4.96782 4.96782 5.30535 Alpha virt. eigenvalues -- 5.30753 5.30753 23.71227 23.71227 23.73207 Alpha virt. eigenvalues -- 23.91269 24.00785 24.01335 24.01335 24.03543 Alpha virt. eigenvalues -- 24.03543 24.07236 24.10645 24.10645 24.10990 Alpha virt. eigenvalues -- 24.12408 24.14005 24.14005 24.17137 24.17137 Alpha virt. eigenvalues -- 24.34858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.592652 -0.214569 -0.135826 -0.254875 -0.118433 0.365503 2 C -0.214569 8.551526 -2.479466 0.571620 -0.907212 -0.147465 3 C -0.135826 -2.479466 11.939682 -1.426863 1.037897 -1.928730 4 C -0.254875 0.571620 -1.426863 6.659819 -0.014759 0.753198 5 C -0.118433 -0.907212 1.037897 -0.014759 5.647148 -0.201527 6 C 0.365503 -0.147465 -1.928730 0.753198 -0.201527 7.863288 7 C -0.203056 0.607996 -1.454147 -0.350892 0.316408 -0.552932 8 H -0.055093 0.005921 0.059955 -0.016352 0.033726 -0.157994 9 H 0.001584 0.027928 -0.008522 0.025102 -0.074999 0.429059 10 H -0.000688 0.000086 0.020533 -0.062526 0.423329 -0.052579 11 H 0.002991 0.013607 -0.039986 0.409179 -0.062765 0.015750 12 H 0.001202 -0.080245 0.469995 -0.076518 0.026245 -0.004224 13 C -0.214569 -0.053093 0.581765 -0.099132 -0.007629 -0.175430 14 C -0.203056 0.390122 -0.324797 0.004089 -0.001622 -0.027183 15 C 0.365503 0.117948 -0.010819 0.003809 0.002898 -0.050756 16 C -0.118433 -0.084494 -0.005301 -0.003136 0.002020 0.018106 17 C -0.254875 0.054324 0.270013 0.010433 0.012931 -0.092520 18 C -0.135826 -0.957953 0.287718 -0.057367 0.061166 0.053453 19 H 0.001202 0.002287 0.000768 0.002551 -0.001215 -0.001812 20 H 0.002991 0.001914 0.000469 -0.000050 0.000025 -0.000551 21 H -0.000688 0.000710 -0.000036 -0.000009 0.000007 -0.000161 22 H 0.001584 0.003367 0.000535 0.000012 -0.000011 -0.000789 23 H -0.055093 0.010278 0.000208 -0.001440 0.000123 -0.003205 24 C -0.214569 -0.053093 -0.957953 0.054324 -0.084494 0.117948 25 C -0.135826 0.581765 0.287718 0.270013 -0.005301 -0.010819 26 C -0.254875 -0.099132 -0.057367 0.010433 -0.003136 0.003809 27 C -0.118433 -0.007629 0.061166 0.012931 0.002020 0.002898 28 C 0.365503 -0.175430 0.053453 -0.092520 0.018106 -0.050756 29 C -0.203056 -0.646581 0.137783 -0.216771 0.034315 0.092571 30 H -0.055093 -0.018543 -0.007746 0.007258 -0.002517 0.010962 31 H 0.001584 0.000376 -0.000630 0.000122 -0.000121 0.000541 32 H -0.000688 -0.000407 -0.000025 -0.000018 0.000000 -0.000007 33 H 0.002991 0.000666 -0.000245 0.000055 -0.000009 0.000026 34 H 0.001202 -0.003818 0.005854 -0.001519 0.000150 -0.000334 35 H 0.431614 -0.104889 0.049322 0.032006 -0.001400 0.004125 7 8 9 10 11 12 1 C -0.203056 -0.055093 0.001584 -0.000688 0.002991 0.001202 2 C 0.607996 0.005921 0.027928 0.000086 0.013607 -0.080245 3 C -1.454147 0.059955 -0.008522 0.020533 -0.039986 0.469995 4 C -0.350892 -0.016352 0.025102 -0.062526 0.409179 -0.076518 5 C 0.316408 0.033726 -0.074999 0.423329 -0.062765 0.026245 6 C -0.552932 -0.157994 0.429059 -0.052579 0.015750 -0.004224 7 C 7.721477 0.481768 -0.063747 0.008738 -0.003133 0.004494 8 H 0.481768 0.557541 -0.005605 -0.000464 0.000106 -0.000493 9 H -0.063747 -0.005605 0.591529 -0.005771 -0.000446 0.000105 10 H 0.008738 -0.000464 -0.005771 0.593255 -0.005658 -0.000436 11 H -0.003133 0.000106 -0.000446 -0.005658 0.593211 -0.006345 12 H 0.004494 -0.000493 0.000105 -0.000436 -0.006345 0.584234 13 C -0.646581 -0.018543 0.000376 -0.000407 0.000666 -0.003818 14 C 0.316608 0.006293 0.000600 -0.000125 0.000180 -0.003461 15 C 0.092571 0.010962 0.000541 -0.000007 0.000026 -0.000334 16 C 0.034315 -0.002517 -0.000121 0.000000 -0.000009 0.000150 17 C -0.216771 0.007258 0.000122 -0.000018 0.000055 -0.001519 18 C 0.137783 -0.007746 -0.000630 -0.000025 -0.000245 0.005854 19 H -0.008407 -0.000054 0.000001 0.000000 -0.000003 0.000037 20 H -0.001383 -0.000019 0.000000 0.000000 0.000000 0.000000 21 H -0.000506 0.000009 0.000000 0.000000 0.000000 0.000000 22 H -0.003292 -0.000036 0.000000 0.000000 0.000000 0.000000 23 H -0.016952 -0.000889 0.000004 0.000000 0.000000 0.000015 24 C 0.390122 0.010278 0.003367 0.000710 0.001914 0.002287 25 C -0.324797 0.000208 0.000535 -0.000036 0.000469 0.000768 26 C 0.004089 -0.001440 0.000012 -0.000009 -0.000050 0.002551 27 C -0.001622 0.000123 -0.000011 0.000007 0.000025 -0.001215 28 C -0.027183 -0.003205 -0.000789 -0.000161 -0.000551 -0.001812 29 C 0.316608 -0.016952 -0.003292 -0.000506 -0.001383 -0.008407 30 H 0.006293 -0.000889 -0.000036 0.000009 -0.000019 -0.000054 31 H 0.000600 0.000004 0.000000 0.000000 0.000000 0.000001 32 H -0.000125 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000180 0.000000 0.000000 0.000000 0.000000 -0.000003 34 H -0.003461 0.000015 0.000000 0.000000 0.000000 0.000037 35 H -0.041910 -0.000348 0.000029 -0.000002 -0.000078 0.006008 13 14 15 16 17 18 1 C -0.214569 -0.203056 0.365503 -0.118433 -0.254875 -0.135826 2 C -0.053093 0.390122 0.117948 -0.084494 0.054324 -0.957953 3 C 0.581765 -0.324797 -0.010819 -0.005301 0.270013 0.287718 4 C -0.099132 0.004089 0.003809 -0.003136 0.010433 -0.057367 5 C -0.007629 -0.001622 0.002898 0.002020 0.012931 0.061166 6 C -0.175430 -0.027183 -0.050756 0.018106 -0.092520 0.053453 7 C -0.646581 0.316608 0.092571 0.034315 -0.216771 0.137783 8 H -0.018543 0.006293 0.010962 -0.002517 0.007258 -0.007746 9 H 0.000376 0.000600 0.000541 -0.000121 0.000122 -0.000630 10 H -0.000407 -0.000125 -0.000007 0.000000 -0.000018 -0.000025 11 H 0.000666 0.000180 0.000026 -0.000009 0.000055 -0.000245 12 H -0.003818 -0.003461 -0.000334 0.000150 -0.001519 0.005854 13 C 8.551526 0.607996 -0.147465 -0.907212 0.571620 -2.479466 14 C 0.607996 7.721477 -0.552932 0.316408 -0.350892 -1.454147 15 C -0.147465 -0.552932 7.863288 -0.201527 0.753198 -1.928730 16 C -0.907212 0.316408 -0.201527 5.647148 -0.014759 1.037897 17 C 0.571620 -0.350892 0.753198 -0.014759 6.659819 -1.426863 18 C -2.479466 -1.454147 -1.928730 1.037897 -1.426863 11.939682 19 H -0.080245 0.004494 -0.004224 0.026245 -0.076518 0.469995 20 H 0.013607 -0.003133 0.015750 -0.062765 0.409179 -0.039986 21 H 0.000086 0.008738 -0.052579 0.423329 -0.062526 0.020533 22 H 0.027928 -0.063747 0.429059 -0.074999 0.025102 -0.008522 23 H 0.005921 0.481768 -0.157994 0.033726 -0.016352 0.059955 24 C -0.053093 -0.646581 -0.175430 -0.007629 -0.099132 0.581765 25 C -0.957953 0.137783 0.053453 0.061166 -0.057367 0.287718 26 C 0.054324 -0.216771 -0.092520 0.012931 0.010433 0.270013 27 C -0.084494 0.034315 0.018106 0.002020 -0.003136 -0.005301 28 C 0.117948 0.092571 -0.050756 0.002898 0.003809 -0.010819 29 C 0.390122 0.316608 -0.027183 -0.001622 0.004089 -0.324797 30 H 0.010278 -0.016952 -0.003205 0.000123 -0.001440 0.000208 31 H 0.003367 -0.003292 -0.000789 -0.000011 0.000012 0.000535 32 H 0.000710 -0.000506 -0.000161 0.000007 -0.000009 -0.000036 33 H 0.001914 -0.001383 -0.000551 0.000025 -0.000050 0.000469 34 H 0.002287 -0.008407 -0.001812 -0.001215 0.002551 0.000768 35 H -0.104889 -0.041910 0.004125 -0.001400 0.032006 0.049322 19 20 21 22 23 24 1 C 0.001202 0.002991 -0.000688 0.001584 -0.055093 -0.214569 2 C 0.002287 0.001914 0.000710 0.003367 0.010278 -0.053093 3 C 0.000768 0.000469 -0.000036 0.000535 0.000208 -0.957953 4 C 0.002551 -0.000050 -0.000009 0.000012 -0.001440 0.054324 5 C -0.001215 0.000025 0.000007 -0.000011 0.000123 -0.084494 6 C -0.001812 -0.000551 -0.000161 -0.000789 -0.003205 0.117948 7 C -0.008407 -0.001383 -0.000506 -0.003292 -0.016952 0.390122 8 H -0.000054 -0.000019 0.000009 -0.000036 -0.000889 0.010278 9 H 0.000001 0.000000 0.000000 0.000000 0.000004 0.003367 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000710 11 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.001914 12 H 0.000037 0.000000 0.000000 0.000000 0.000015 0.002287 13 C -0.080245 0.013607 0.000086 0.027928 0.005921 -0.053093 14 C 0.004494 -0.003133 0.008738 -0.063747 0.481768 -0.646581 15 C -0.004224 0.015750 -0.052579 0.429059 -0.157994 -0.175430 16 C 0.026245 -0.062765 0.423329 -0.074999 0.033726 -0.007629 17 C -0.076518 0.409179 -0.062526 0.025102 -0.016352 -0.099132 18 C 0.469995 -0.039986 0.020533 -0.008522 0.059955 0.581765 19 H 0.584234 -0.006345 -0.000436 0.000105 -0.000493 -0.003818 20 H -0.006345 0.593211 -0.005658 -0.000446 0.000106 0.000666 21 H -0.000436 -0.005658 0.593255 -0.005771 -0.000464 -0.000407 22 H 0.000105 -0.000446 -0.005771 0.591529 -0.005605 0.000376 23 H -0.000493 0.000106 -0.000464 -0.005605 0.557541 -0.018543 24 C -0.003818 0.000666 -0.000407 0.000376 -0.018543 8.551526 25 C 0.005854 -0.000245 -0.000025 -0.000630 -0.007746 -2.479466 26 C -0.001519 0.000055 -0.000018 0.000122 0.007258 0.571620 27 C 0.000150 -0.000009 0.000000 -0.000121 -0.002517 -0.907212 28 C -0.000334 0.000026 -0.000007 0.000541 0.010962 -0.147465 29 C -0.003461 0.000180 -0.000125 0.000600 0.006293 0.607996 30 H 0.000015 0.000000 0.000000 0.000004 -0.000889 0.005921 31 H 0.000000 0.000000 0.000000 0.000000 -0.000036 0.027928 32 H 0.000000 0.000000 0.000000 0.000000 0.000009 0.000086 33 H 0.000000 0.000000 0.000000 0.000000 -0.000019 0.013607 34 H 0.000037 -0.000003 0.000000 0.000001 -0.000054 -0.080245 35 H 0.006008 -0.000078 -0.000002 0.000029 -0.000348 -0.104889 25 26 27 28 29 30 1 C -0.135826 -0.254875 -0.118433 0.365503 -0.203056 -0.055093 2 C 0.581765 -0.099132 -0.007629 -0.175430 -0.646581 -0.018543 3 C 0.287718 -0.057367 0.061166 0.053453 0.137783 -0.007746 4 C 0.270013 0.010433 0.012931 -0.092520 -0.216771 0.007258 5 C -0.005301 -0.003136 0.002020 0.018106 0.034315 -0.002517 6 C -0.010819 0.003809 0.002898 -0.050756 0.092571 0.010962 7 C -0.324797 0.004089 -0.001622 -0.027183 0.316608 0.006293 8 H 0.000208 -0.001440 0.000123 -0.003205 -0.016952 -0.000889 9 H 0.000535 0.000012 -0.000011 -0.000789 -0.003292 -0.000036 10 H -0.000036 -0.000009 0.000007 -0.000161 -0.000506 0.000009 11 H 0.000469 -0.000050 0.000025 -0.000551 -0.001383 -0.000019 12 H 0.000768 0.002551 -0.001215 -0.001812 -0.008407 -0.000054 13 C -0.957953 0.054324 -0.084494 0.117948 0.390122 0.010278 14 C 0.137783 -0.216771 0.034315 0.092571 0.316608 -0.016952 15 C 0.053453 -0.092520 0.018106 -0.050756 -0.027183 -0.003205 16 C 0.061166 0.012931 0.002020 0.002898 -0.001622 0.000123 17 C -0.057367 0.010433 -0.003136 0.003809 0.004089 -0.001440 18 C 0.287718 0.270013 -0.005301 -0.010819 -0.324797 0.000208 19 H 0.005854 -0.001519 0.000150 -0.000334 -0.003461 0.000015 20 H -0.000245 0.000055 -0.000009 0.000026 0.000180 0.000000 21 H -0.000025 -0.000018 0.000000 -0.000007 -0.000125 0.000000 22 H -0.000630 0.000122 -0.000121 0.000541 0.000600 0.000004 23 H -0.007746 0.007258 -0.002517 0.010962 0.006293 -0.000889 24 C -2.479466 0.571620 -0.907212 -0.147465 0.607996 0.005921 25 C 11.939682 -1.426863 1.037897 -1.928730 -1.454147 0.059955 26 C -1.426863 6.659819 -0.014759 0.753198 -0.350892 -0.016352 27 C 1.037897 -0.014759 5.647148 -0.201527 0.316408 0.033726 28 C -1.928730 0.753198 -0.201527 7.863288 -0.552932 -0.157994 29 C -1.454147 -0.350892 0.316408 -0.552932 7.721477 0.481768 30 H 0.059955 -0.016352 0.033726 -0.157994 0.481768 0.557541 31 H -0.008522 0.025102 -0.074999 0.429059 -0.063747 -0.005605 32 H 0.020533 -0.062526 0.423329 -0.052579 0.008738 -0.000464 33 H -0.039986 0.409179 -0.062765 0.015750 -0.003133 0.000106 34 H 0.469995 -0.076518 0.026245 -0.004224 0.004494 -0.000493 35 H 0.049322 0.032006 -0.001400 0.004125 -0.041910 -0.000348 31 32 33 34 35 1 C 0.001584 -0.000688 0.002991 0.001202 0.431614 2 C 0.000376 -0.000407 0.000666 -0.003818 -0.104889 3 C -0.000630 -0.000025 -0.000245 0.005854 0.049322 4 C 0.000122 -0.000018 0.000055 -0.001519 0.032006 5 C -0.000121 0.000000 -0.000009 0.000150 -0.001400 6 C 0.000541 -0.000007 0.000026 -0.000334 0.004125 7 C 0.000600 -0.000125 0.000180 -0.003461 -0.041910 8 H 0.000004 0.000000 0.000000 0.000015 -0.000348 9 H 0.000000 0.000000 0.000000 0.000000 0.000029 10 H 0.000000 0.000000 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 -0.000078 12 H 0.000001 0.000000 -0.000003 0.000037 0.006008 13 C 0.003367 0.000710 0.001914 0.002287 -0.104889 14 C -0.003292 -0.000506 -0.001383 -0.008407 -0.041910 15 C -0.000789 -0.000161 -0.000551 -0.001812 0.004125 16 C -0.000011 0.000007 0.000025 -0.001215 -0.001400 17 C 0.000012 -0.000009 -0.000050 0.002551 0.032006 18 C 0.000535 -0.000036 0.000469 0.000768 0.049322 19 H 0.000000 0.000000 0.000000 0.000037 0.006008 20 H 0.000000 0.000000 0.000000 -0.000003 -0.000078 21 H 0.000000 0.000000 0.000000 0.000000 -0.000002 22 H 0.000000 0.000000 0.000000 0.000001 0.000029 23 H -0.000036 0.000009 -0.000019 -0.000054 -0.000348 24 C 0.027928 0.000086 0.013607 -0.080245 -0.104889 25 C -0.008522 0.020533 -0.039986 0.469995 0.049322 26 C 0.025102 -0.062526 0.409179 -0.076518 0.032006 27 C -0.074999 0.423329 -0.062765 0.026245 -0.001400 28 C 0.429059 -0.052579 0.015750 -0.004224 0.004125 29 C -0.063747 0.008738 -0.003133 0.004494 -0.041910 30 H -0.005605 -0.000464 0.000106 -0.000493 -0.000348 31 H 0.591529 -0.005771 -0.000446 0.000105 0.000029 32 H -0.005771 0.593255 -0.005658 -0.000436 -0.000002 33 H -0.000446 -0.005658 0.593211 -0.006345 -0.000078 34 H 0.000105 -0.000436 -0.006345 0.584234 0.006008 35 H 0.000029 -0.000002 -0.000078 0.006008 0.665465 Mulliken charges: 1 1 C -0.190481 2 C 1.091577 3 C -0.426374 4 C -0.152206 5 C -0.131364 6 C -0.271464 7 C -0.519153 8 H 0.114471 9 H 0.083079 10 H 0.082753 11 H 0.082492 12 H 0.084904 13 C 1.091577 14 C -0.519153 15 C -0.271464 16 C -0.131364 17 C -0.152206 18 C -0.426374 19 H 0.084904 20 H 0.082492 21 H 0.082753 22 H 0.083079 23 H 0.114471 24 C 1.091577 25 C -0.426374 26 C -0.152206 27 C -0.131364 28 C -0.271464 29 C -0.519153 30 H 0.114471 31 H 0.083079 32 H 0.082753 33 H 0.082492 34 H 0.084904 35 H 0.074331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.116149 2 C 1.091577 3 C -0.341470 4 C -0.069713 5 C -0.048611 6 C -0.188384 7 C -0.404682 13 C 1.091577 14 C -0.404682 15 C -0.188384 16 C -0.048611 17 C -0.069713 18 C -0.341470 24 C 1.091577 25 C -0.341470 26 C -0.069713 27 C -0.048611 28 C -0.188384 29 C -0.404682 APT charges: 1 1 C 0.192237 2 C 0.028084 3 C -0.069595 4 C -0.010843 5 C -0.058752 6 C 0.003347 7 C -0.094399 8 H 0.051970 9 H 0.022697 10 H 0.025677 11 H 0.020901 12 H 0.034569 13 C 0.028051 14 C -0.094350 15 C 0.003340 16 C -0.058757 17 C -0.010790 18 C -0.069615 19 H 0.034571 20 H 0.020900 21 H 0.025675 22 H 0.022700 23 H 0.051950 24 C 0.028037 25 C -0.069641 26 C -0.010768 27 C -0.058771 28 C 0.003326 29 C -0.094292 30 H 0.051965 31 H 0.022701 32 H 0.025676 33 H 0.020899 34 H 0.034571 35 H -0.053339 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.138897 2 C 0.028084 3 C -0.035027 4 C 0.010058 5 C -0.033075 6 C 0.026044 7 C -0.042429 13 C 0.028051 14 C -0.042400 15 C 0.026040 16 C -0.033081 17 C 0.010110 18 C -0.035044 24 C 0.028037 25 C -0.035070 26 C 0.010131 27 C -0.033095 28 C 0.026027 29 C -0.042327 Electronic spatial extent (au): = 5024.0317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0818 Tot= 0.0818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.6274 YY= -108.6274 ZZ= -106.7177 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6366 YY= -0.6366 ZZ= 1.2731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9236 YYY= 28.5885 ZZZ= 1.5250 XYY= 13.9236 XXY= -28.5885 XXZ= -5.4162 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.4162 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3083.3303 YYYY= -3083.3303 ZZZZ= -688.7160 XXXY= 0.0000 XXXZ= -76.4325 YYYX= 0.0000 YYYZ= -24.3410 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1027.7768 XXZZ= -628.2712 YYZZ= -628.2712 XXYZ= 24.3410 YYXZ= 76.4325 ZZXY= 0.0000 N-N= 1.282546481792D+03 E-N=-4.267120556727D+03 KE= 7.306197052598D+02 Exact polarizability: 234.734 0.002 234.733 0.001 -0.004 184.952 Approx polarizability: 347.036 0.000 347.036 0.000 0.000 342.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1133 -0.0483 -0.0269 4.6804 12.3675 12.3708 Low frequencies --- 28.7111 28.7159 40.6463 Diagonal vibrational polarizability: 8.8536973 8.8624598 5.2323139 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 E E A Frequencies -- 28.4792 28.4835 40.6077 Red. masses -- 3.7913 3.7913 3.6556 Frc consts -- 0.0018 0.0018 0.0036 IR Inten -- 0.0398 0.0400 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 3 6 0.13 -0.06 -0.06 -0.09 0.00 0.09 -0.11 0.02 0.08 4 6 0.15 -0.05 -0.05 -0.11 0.00 0.11 -0.10 0.02 0.08 5 6 0.04 -0.01 0.04 -0.03 -0.01 0.06 0.02 0.00 0.00 6 6 -0.09 0.04 0.11 0.08 -0.03 -0.02 0.13 -0.02 -0.08 7 6 -0.12 0.04 0.10 0.09 -0.03 -0.03 0.12 -0.02 -0.08 8 1 -0.22 0.07 0.16 0.17 -0.05 -0.09 0.20 -0.04 -0.14 9 1 -0.18 0.08 0.18 0.14 -0.04 -0.06 0.22 -0.04 -0.14 10 1 0.06 0.00 0.05 -0.04 -0.01 0.07 0.02 0.00 0.00 11 1 0.26 -0.09 -0.11 -0.19 0.02 0.17 -0.19 0.04 0.14 12 1 0.22 -0.09 -0.13 -0.16 0.01 0.14 -0.20 0.04 0.14 13 6 -0.02 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 -0.02 -0.02 0.03 -0.15 0.10 -0.04 0.11 -0.08 15 6 0.00 -0.02 -0.04 0.02 -0.13 0.10 -0.05 0.12 -0.08 16 6 -0.01 0.00 -0.07 -0.02 0.04 0.00 -0.01 0.01 0.00 17 6 -0.03 0.01 -0.07 -0.05 0.19 -0.10 0.03 -0.10 0.08 18 6 -0.04 0.00 -0.05 -0.04 0.16 -0.10 0.04 -0.10 0.08 19 1 -0.05 0.01 -0.06 -0.06 0.28 -0.18 0.07 -0.19 0.14 20 1 -0.04 0.02 -0.09 -0.09 0.32 -0.18 0.06 -0.19 0.14 21 1 -0.01 0.00 -0.08 -0.04 0.07 0.00 -0.01 0.02 0.00 22 1 0.02 -0.03 -0.04 0.04 -0.24 0.18 -0.08 0.21 -0.14 23 1 0.01 -0.03 0.00 0.06 -0.28 0.18 -0.07 0.19 -0.14 24 6 -0.02 0.00 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 25 6 0.09 0.11 0.11 0.08 0.03 0.00 0.07 0.08 0.08 26 6 0.11 0.14 0.12 0.08 0.04 -0.01 0.07 0.08 0.08 27 6 0.02 0.04 0.03 0.02 0.01 -0.06 -0.01 -0.01 0.00 28 6 -0.09 -0.07 -0.07 -0.04 -0.03 -0.09 -0.08 -0.10 -0.08 29 6 -0.11 -0.10 -0.08 -0.04 -0.04 -0.07 -0.08 -0.09 -0.08 30 1 -0.19 -0.18 -0.16 -0.09 -0.07 -0.09 -0.13 -0.16 -0.14 31 1 -0.17 -0.15 -0.14 -0.08 -0.05 -0.12 -0.14 -0.17 -0.14 32 1 0.03 0.06 0.04 0.02 0.03 -0.08 -0.01 -0.02 0.00 33 1 0.20 0.23 0.20 0.13 0.08 0.01 0.13 0.15 0.14 34 1 0.17 0.19 0.18 0.12 0.05 0.04 0.13 0.16 0.14 35 1 -0.04 -0.03 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 4 5 6 E E A Frequencies -- 63.0427 63.0478 90.0161 Red. masses -- 4.9602 4.9602 4.4448 Frc consts -- 0.0116 0.0116 0.0212 IR Inten -- 0.1218 0.1221 0.1926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.17 2 6 -0.05 0.01 0.03 0.01 0.09 0.00 -0.04 -0.01 0.12 3 6 -0.01 -0.04 0.05 0.01 0.09 0.02 -0.02 0.04 0.04 4 6 0.15 -0.06 0.02 0.00 0.09 0.04 0.02 0.00 -0.09 5 6 0.27 -0.02 -0.04 0.00 0.11 0.04 0.05 -0.09 -0.14 6 6 0.22 0.03 -0.06 0.01 0.11 0.03 0.01 -0.14 -0.05 7 6 0.06 0.04 -0.02 0.02 0.11 0.01 -0.03 -0.10 0.08 8 1 0.04 0.08 -0.04 0.02 0.11 -0.01 -0.04 -0.14 0.14 9 1 0.31 0.06 -0.10 0.01 0.12 0.03 0.03 -0.20 -0.09 10 1 0.41 -0.04 -0.08 -0.01 0.11 0.06 0.09 -0.11 -0.25 11 1 0.18 -0.09 0.03 -0.01 0.09 0.05 0.04 0.05 -0.15 12 1 -0.09 -0.07 0.09 0.00 0.08 0.01 -0.03 0.11 0.07 13 6 -0.08 -0.01 -0.01 0.03 0.05 -0.02 0.03 -0.02 0.12 14 6 -0.05 -0.05 0.01 0.11 -0.01 0.01 0.10 0.02 0.08 15 6 -0.02 -0.13 0.05 0.17 -0.13 0.04 0.11 0.08 -0.05 16 6 -0.02 -0.17 0.06 0.15 -0.19 0.02 0.05 0.08 -0.14 17 6 -0.06 -0.12 0.02 0.06 -0.11 -0.03 -0.01 0.02 -0.09 18 6 -0.09 -0.04 -0.01 0.01 0.01 -0.05 -0.02 -0.04 0.04 19 1 -0.12 -0.01 -0.03 -0.06 0.06 -0.08 -0.08 -0.08 0.07 20 1 -0.06 -0.15 0.03 0.04 -0.15 -0.05 -0.06 0.01 -0.15 21 1 0.01 -0.24 0.09 0.19 -0.29 0.04 0.05 0.14 -0.25 22 1 0.01 -0.17 0.08 0.23 -0.18 0.07 0.16 0.13 -0.09 23 1 -0.05 -0.03 0.01 0.13 0.03 0.04 0.14 0.04 0.14 24 6 -0.08 0.03 -0.01 -0.01 0.06 0.02 0.01 0.04 0.12 25 6 -0.05 0.03 -0.04 -0.06 0.05 0.04 0.04 0.00 0.04 26 6 -0.01 0.09 -0.04 -0.15 -0.06 0.00 -0.01 -0.02 -0.09 27 6 0.00 0.16 -0.01 -0.18 -0.17 -0.06 -0.10 0.00 -0.14 28 6 -0.04 0.16 0.01 -0.12 -0.15 -0.06 -0.12 0.05 -0.05 29 6 -0.08 0.09 0.01 -0.04 -0.03 -0.02 -0.07 0.07 0.08 30 1 -0.10 0.10 0.02 0.00 -0.02 -0.03 -0.10 0.10 0.14 31 1 -0.04 0.21 0.02 -0.14 -0.23 -0.10 -0.19 0.08 -0.09 32 1 0.03 0.21 -0.01 -0.26 -0.27 -0.10 -0.15 -0.02 -0.25 33 1 0.02 0.09 -0.06 -0.19 -0.08 0.00 0.02 -0.06 -0.15 34 1 -0.05 -0.02 -0.06 -0.05 0.12 0.07 0.11 -0.03 0.07 35 1 -0.10 -0.02 0.00 -0.02 0.10 0.00 0.00 0.00 0.17 7 8 9 A E E Frequencies -- 212.1435 233.6483 233.6486 Red. masses -- 4.3580 4.2689 4.2689 Frc consts -- 0.1156 0.1373 0.1373 IR Inten -- 0.3586 0.6172 0.6174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.01 -0.02 0.00 0.02 0.01 0.00 2 6 0.15 -0.01 0.02 -0.03 0.00 0.14 -0.07 0.04 0.10 3 6 0.15 0.04 -0.03 -0.06 0.04 0.12 -0.11 0.07 0.10 4 6 -0.01 0.05 -0.03 -0.02 0.01 -0.01 -0.01 0.05 -0.01 5 6 -0.13 0.00 0.03 0.05 -0.08 -0.09 0.09 -0.01 -0.09 6 6 0.00 -0.07 0.00 -0.03 -0.11 0.02 -0.02 -0.01 0.01 7 6 0.15 -0.07 0.00 -0.08 -0.06 0.15 -0.11 0.03 0.12 8 1 0.20 -0.12 0.01 -0.11 -0.10 0.22 -0.16 0.02 0.17 9 1 -0.05 -0.12 0.01 -0.03 -0.17 0.00 0.00 -0.04 -0.01 10 1 -0.29 0.02 0.07 0.14 -0.12 -0.21 0.23 -0.04 -0.21 11 1 -0.06 0.10 -0.04 0.00 0.05 -0.08 0.01 0.06 -0.05 12 1 0.21 0.09 -0.05 -0.08 0.10 0.16 -0.16 0.11 0.15 13 6 -0.07 0.14 0.02 -0.01 0.09 -0.16 0.01 0.02 0.07 14 6 -0.01 0.16 0.00 -0.07 0.12 -0.18 0.06 0.02 0.07 15 6 0.06 0.03 0.00 -0.07 0.00 -0.02 0.09 0.03 0.01 16 6 0.06 -0.11 0.03 0.01 -0.12 0.12 0.06 0.03 -0.03 17 6 -0.04 -0.03 -0.03 0.03 0.04 0.01 0.02 0.00 -0.01 18 6 -0.11 0.11 -0.03 0.01 0.15 -0.15 0.00 0.00 0.05 19 1 -0.18 0.14 -0.05 0.04 0.23 -0.21 -0.03 -0.01 0.06 20 1 -0.06 -0.10 -0.04 0.07 0.03 0.08 -0.01 -0.02 -0.04 21 1 0.13 -0.26 0.07 0.05 -0.28 0.29 0.06 0.05 -0.08 22 1 0.13 0.02 0.01 -0.11 -0.04 0.01 0.12 0.04 0.00 23 1 0.00 0.23 0.01 -0.12 0.15 -0.26 0.09 0.03 0.11 24 6 -0.08 -0.13 0.02 0.05 0.02 0.02 -0.05 -0.04 -0.17 25 6 -0.04 -0.15 -0.03 0.07 0.03 0.03 -0.12 -0.06 -0.16 26 6 0.05 -0.02 -0.03 0.03 -0.02 0.00 -0.03 0.00 0.02 27 6 0.07 0.11 0.03 0.00 -0.07 -0.03 0.11 0.04 0.12 28 6 -0.06 0.04 0.00 0.04 -0.02 0.00 0.06 -0.08 -0.02 29 6 -0.13 -0.09 0.00 0.07 0.02 0.03 -0.03 -0.13 -0.19 30 1 -0.20 -0.11 0.01 0.10 0.04 0.04 -0.02 -0.19 -0.28 31 1 -0.08 0.11 0.01 0.04 -0.04 -0.01 0.13 -0.11 0.01 32 1 0.16 0.24 0.07 -0.05 -0.12 -0.08 0.22 0.14 0.29 33 1 0.12 0.00 -0.04 0.02 -0.02 0.00 -0.06 0.04 0.09 34 1 -0.03 -0.23 -0.05 0.09 0.06 0.05 -0.20 -0.06 -0.21 35 1 0.00 0.00 0.06 -0.07 -0.16 0.00 0.16 -0.07 0.00 10 11 12 A E E Frequencies -- 268.9668 298.6840 298.6842 Red. masses -- 5.9528 4.4750 4.4750 Frc consts -- 0.2537 0.2352 0.2352 IR Inten -- 0.0948 0.5346 0.5350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.02 -0.01 0.00 -0.01 -0.02 0.00 2 6 -0.03 -0.09 -0.05 0.11 0.05 0.13 -0.07 0.01 -0.08 3 6 0.01 -0.18 -0.02 0.12 0.14 0.06 -0.13 0.01 -0.03 4 6 0.01 -0.19 0.05 0.01 0.14 -0.04 -0.03 0.01 0.00 5 6 -0.03 -0.16 0.08 -0.05 0.05 -0.04 0.08 0.07 -0.04 6 6 -0.01 -0.12 0.01 0.02 -0.05 0.02 -0.02 0.12 -0.02 7 6 -0.01 -0.12 -0.06 0.12 -0.02 0.11 -0.11 0.11 -0.04 8 1 0.00 -0.12 -0.07 0.16 -0.10 0.15 -0.17 0.17 -0.06 9 1 0.01 -0.05 0.02 -0.01 -0.16 -0.01 -0.01 0.17 -0.01 10 1 -0.05 -0.15 0.14 -0.14 0.04 -0.09 0.21 0.06 -0.06 11 1 0.00 -0.20 0.06 -0.01 0.21 -0.10 -0.02 -0.04 0.05 12 1 0.00 -0.27 -0.04 0.18 0.24 0.06 -0.19 -0.02 0.00 13 6 0.09 0.02 -0.05 0.08 -0.10 -0.13 0.07 -0.03 -0.07 14 6 0.11 0.05 -0.06 -0.01 -0.19 -0.09 0.05 -0.02 -0.08 15 6 0.10 0.05 0.01 -0.10 -0.09 -0.02 0.02 0.00 -0.01 16 6 0.15 0.06 0.08 -0.08 0.07 -0.02 0.06 0.04 0.05 17 6 0.16 0.10 0.05 0.07 0.00 0.02 0.10 0.06 0.03 18 6 0.15 0.10 -0.02 0.14 -0.12 -0.05 0.12 0.03 -0.04 19 1 0.23 0.13 -0.04 0.25 -0.16 -0.03 0.20 0.05 -0.06 20 1 0.17 0.10 0.06 0.13 0.06 0.09 0.13 0.09 0.06 21 1 0.15 0.03 0.14 -0.16 0.20 -0.01 0.05 0.04 0.11 22 1 0.04 0.03 0.02 -0.20 -0.11 0.00 -0.05 -0.02 0.01 23 1 0.10 0.06 -0.07 -0.06 -0.30 -0.13 0.03 -0.04 -0.10 24 6 -0.07 0.07 -0.05 -0.03 0.01 0.00 -0.03 -0.14 0.15 25 6 -0.16 0.08 -0.02 -0.09 -0.01 -0.01 0.02 -0.20 0.06 26 6 -0.16 0.09 0.05 -0.08 0.02 0.02 0.08 -0.08 -0.03 27 6 -0.13 0.10 0.08 -0.05 0.08 0.06 0.05 0.07 -0.01 28 6 -0.10 0.07 0.01 -0.07 0.04 0.00 -0.11 0.03 0.02 29 6 -0.10 0.07 -0.06 -0.09 0.01 -0.02 -0.14 -0.10 0.11 30 1 -0.11 0.06 -0.07 -0.12 -0.01 -0.02 -0.26 -0.11 0.16 31 1 -0.05 0.02 0.02 -0.06 0.02 0.01 -0.19 0.12 0.00 32 1 -0.10 0.12 0.14 -0.01 0.13 0.10 0.11 0.19 -0.04 33 1 -0.17 0.10 0.06 -0.07 0.02 0.01 0.17 -0.10 -0.11 34 1 -0.23 0.13 -0.04 -0.13 -0.02 -0.03 0.06 -0.33 0.05 35 1 0.00 0.00 -0.04 -0.06 -0.13 0.00 -0.13 0.06 0.00 13 14 15 E E A Frequencies -- 414.4016 414.4017 417.5207 Red. masses -- 2.8505 2.8505 2.8680 Frc consts -- 0.2884 0.2884 0.2946 IR Inten -- 0.2028 0.2030 0.0171 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 0.13 -0.03 -0.09 0.00 0.00 0.00 -0.10 0.02 0.07 4 6 -0.14 0.03 0.09 0.00 0.00 0.00 0.10 -0.02 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.13 -0.03 -0.09 0.00 0.00 0.00 -0.10 0.02 0.06 7 6 -0.14 0.03 0.09 0.00 0.00 0.00 0.10 -0.02 -0.07 8 1 -0.30 0.07 0.21 0.00 0.00 0.00 0.21 -0.05 -0.14 9 1 0.30 -0.06 -0.21 0.00 0.00 0.00 -0.22 0.04 0.15 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.30 0.06 0.20 0.00 0.00 0.00 0.21 -0.04 -0.14 12 1 0.30 -0.06 -0.21 0.00 0.00 0.00 -0.22 0.05 0.15 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.07 -0.05 0.04 -0.12 0.08 -0.03 0.10 -0.07 15 6 0.02 -0.06 0.05 -0.04 0.11 -0.08 0.03 -0.09 0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.07 -0.05 0.04 -0.11 0.08 -0.03 0.09 -0.07 18 6 0.02 -0.07 0.05 -0.04 0.11 -0.08 0.03 -0.09 0.07 19 1 0.05 -0.15 0.10 -0.09 0.26 -0.18 0.07 -0.21 0.15 20 1 -0.05 0.15 -0.10 0.09 -0.25 0.18 -0.07 0.20 -0.14 21 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 22 1 0.05 -0.15 0.10 -0.08 0.25 -0.18 0.07 -0.21 0.15 23 1 -0.05 0.15 -0.10 0.08 -0.26 0.18 -0.07 0.21 -0.14 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.05 0.05 0.05 0.08 0.09 0.08 0.07 0.07 0.07 26 6 -0.05 -0.05 -0.05 -0.08 -0.09 -0.08 -0.07 -0.07 -0.07 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.05 0.05 0.05 0.08 0.09 0.08 0.06 0.07 0.06 29 6 -0.05 -0.05 -0.05 -0.08 -0.09 -0.08 -0.07 -0.08 -0.07 30 1 -0.10 -0.11 -0.10 -0.19 -0.20 -0.18 -0.15 -0.16 -0.14 31 1 0.10 0.11 0.10 0.18 0.20 0.18 0.14 0.17 0.15 32 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 33 1 -0.10 -0.12 -0.10 -0.18 -0.20 -0.18 -0.14 -0.16 -0.14 34 1 0.10 0.12 0.10 0.18 0.20 0.18 0.15 0.17 0.15 35 1 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 478.8978 505.0791 505.0806 Red. masses -- 3.4811 3.6033 3.6033 Frc consts -- 0.4704 0.5416 0.5416 IR Inten -- 3.4148 4.7244 4.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.07 0.11 0.00 -0.11 0.07 0.00 2 6 0.17 -0.01 -0.09 0.13 0.02 -0.12 -0.16 0.06 0.10 3 6 0.00 0.01 0.04 0.01 -0.02 0.02 0.01 -0.02 0.02 4 6 -0.06 0.01 0.05 -0.04 -0.02 0.08 0.07 -0.04 -0.03 5 6 0.09 -0.05 -0.07 0.09 -0.10 -0.03 -0.11 -0.03 0.08 6 6 -0.08 -0.02 0.04 -0.08 -0.03 0.03 0.05 -0.03 -0.07 7 6 -0.01 -0.01 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 -0.02 8 1 -0.12 -0.01 0.14 -0.14 -0.04 0.09 0.12 -0.05 -0.09 9 1 -0.21 0.00 0.13 -0.20 0.05 0.14 0.22 -0.04 -0.17 10 1 0.17 -0.07 -0.14 0.14 -0.11 -0.07 -0.16 -0.01 0.13 11 1 -0.22 0.07 0.12 -0.20 0.03 0.16 0.22 -0.05 -0.16 12 1 -0.13 0.04 0.14 -0.14 -0.05 0.09 0.14 -0.08 -0.08 13 6 -0.07 0.15 -0.09 0.02 0.09 -0.03 -0.09 0.18 -0.15 14 6 0.01 -0.01 0.03 -0.03 0.01 0.03 0.03 0.00 -0.02 15 6 0.05 -0.06 0.04 -0.03 -0.03 0.04 0.05 -0.07 0.06 16 6 0.00 0.11 -0.07 -0.09 0.00 -0.05 0.00 0.15 -0.07 17 6 0.02 -0.06 0.05 -0.02 -0.06 -0.01 0.03 -0.06 0.08 18 6 -0.01 0.00 0.04 -0.01 -0.02 -0.03 0.00 0.01 0.01 19 1 0.03 -0.13 0.14 -0.06 -0.09 0.02 0.10 -0.16 0.12 20 1 0.05 -0.22 0.12 0.02 -0.10 0.06 0.09 -0.28 0.21 21 1 -0.02 0.18 -0.14 -0.09 0.02 -0.08 -0.02 0.22 -0.12 22 1 0.10 -0.19 0.13 0.04 -0.08 0.08 0.08 -0.27 0.20 23 1 0.07 -0.10 0.14 -0.04 -0.06 0.03 0.10 -0.15 0.12 24 6 -0.10 -0.14 -0.09 0.14 0.16 0.14 -0.02 0.06 0.05 25 6 0.00 -0.01 0.04 -0.01 0.00 0.01 0.03 0.00 -0.03 26 6 0.04 0.05 0.05 -0.06 -0.06 -0.07 0.03 -0.02 -0.05 27 6 -0.09 -0.05 -0.07 0.09 0.11 0.08 0.10 -0.03 -0.01 28 6 0.02 0.07 0.04 -0.05 -0.06 -0.07 0.02 -0.06 0.01 29 6 0.00 0.01 0.03 0.01 -0.01 0.00 0.01 -0.05 0.03 30 1 0.05 0.11 0.14 -0.11 -0.13 -0.12 0.02 -0.09 -0.03 31 1 0.11 0.18 0.13 -0.20 -0.22 -0.21 -0.05 -0.04 -0.04 32 1 -0.15 -0.11 -0.14 0.14 0.16 0.15 0.11 -0.01 0.00 33 1 0.17 0.15 0.12 -0.20 -0.22 -0.21 -0.03 -0.05 -0.06 34 1 0.10 0.09 0.14 -0.13 -0.14 -0.12 0.05 -0.09 -0.04 35 1 0.00 0.00 -0.12 -0.04 0.21 0.00 -0.21 -0.04 0.00 19 20 21 E E A Frequencies -- 621.7374 621.7389 636.1581 Red. masses -- 4.7800 4.7800 6.1265 Frc consts -- 1.0887 1.0887 1.4608 IR Inten -- 15.6222 15.6275 0.8367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.14 0.00 0.14 0.16 0.00 0.00 0.00 -0.08 2 6 0.05 0.11 -0.05 -0.07 0.14 -0.04 0.03 0.04 0.07 3 6 0.09 0.04 0.05 -0.03 0.08 0.03 0.06 -0.09 0.16 4 6 0.02 0.04 0.09 0.13 0.06 0.08 -0.06 -0.15 -0.07 5 6 0.04 -0.13 0.00 -0.04 -0.13 0.11 -0.07 -0.03 -0.05 6 6 -0.06 -0.04 -0.01 0.03 -0.08 -0.04 -0.06 0.10 -0.16 7 6 0.00 -0.03 -0.06 -0.14 -0.06 -0.09 0.05 0.15 0.07 8 1 -0.06 -0.10 0.08 -0.03 -0.14 -0.10 0.12 0.05 0.12 9 1 -0.16 0.07 0.09 0.24 0.06 -0.11 -0.03 0.01 -0.21 10 1 -0.02 -0.13 -0.01 -0.07 -0.15 0.03 0.08 0.01 0.12 11 1 -0.14 0.16 0.10 0.26 0.08 -0.07 -0.03 -0.07 -0.18 12 1 -0.04 -0.02 0.10 0.01 -0.11 -0.07 0.13 -0.02 0.15 13 6 -0.01 -0.11 0.00 0.15 0.08 0.06 -0.05 0.01 0.07 14 6 0.09 -0.08 -0.05 -0.08 0.03 0.09 -0.16 -0.03 0.07 15 6 0.02 0.07 -0.03 -0.09 0.00 0.03 -0.05 -0.10 -0.16 16 6 0.07 -0.03 0.10 -0.14 -0.10 -0.06 0.06 -0.05 -0.05 17 6 -0.08 0.07 0.02 0.10 -0.04 -0.12 0.16 0.03 -0.07 18 6 -0.01 -0.08 0.00 0.10 -0.02 -0.06 0.05 0.10 0.16 19 1 0.06 0.07 -0.11 -0.08 -0.01 -0.05 -0.04 0.12 0.15 20 1 -0.14 0.26 -0.11 0.16 0.08 -0.05 0.08 0.01 -0.18 21 1 0.08 -0.01 0.03 -0.18 -0.05 -0.01 -0.04 0.06 0.12 22 1 -0.16 0.24 -0.14 0.07 0.06 -0.02 0.01 -0.03 -0.21 23 1 0.06 0.04 -0.13 -0.17 -0.02 -0.02 -0.10 0.08 0.12 24 6 -0.17 0.06 0.06 -0.02 -0.08 -0.03 0.02 -0.05 0.07 25 6 -0.06 0.06 -0.05 -0.05 -0.08 0.03 -0.11 -0.01 0.16 26 6 0.00 0.14 -0.11 0.03 0.04 0.04 -0.10 0.13 -0.07 27 6 0.14 -0.10 -0.10 -0.07 -0.03 -0.06 0.01 0.08 -0.05 28 6 0.07 -0.05 0.04 0.04 0.06 0.01 0.12 0.01 -0.16 29 6 0.00 -0.14 0.10 -0.03 -0.06 -0.01 0.10 -0.12 0.07 30 1 0.12 -0.13 0.05 0.00 0.04 0.12 -0.02 -0.13 0.12 31 1 -0.01 0.16 0.05 0.16 0.21 0.13 0.02 0.02 -0.21 32 1 0.13 -0.16 -0.02 -0.04 0.00 -0.02 -0.03 -0.07 0.12 33 1 -0.05 0.21 0.01 0.21 0.17 0.13 -0.05 0.06 -0.18 34 1 0.09 -0.06 0.01 0.05 0.02 0.12 -0.08 -0.10 0.15 35 1 -0.22 0.20 0.00 0.20 0.22 0.00 0.00 0.00 -0.07 22 23 24 E E A Frequencies -- 639.3415 639.3418 677.1057 Red. masses -- 6.2516 6.2516 4.7463 Frc consts -- 1.5056 1.5056 1.2821 IR Inten -- 2.8912 2.8908 4.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 0.08 0.02 0.00 0.00 0.00 0.25 2 6 -0.05 -0.10 -0.03 0.03 0.04 0.07 -0.01 -0.12 0.03 3 6 -0.10 0.07 -0.15 0.05 -0.11 0.15 -0.02 -0.09 -0.11 4 6 0.04 0.13 0.01 -0.06 -0.18 -0.07 -0.11 -0.08 -0.06 5 6 0.03 0.10 0.04 -0.07 -0.04 -0.04 0.06 0.11 -0.07 6 6 0.10 -0.08 0.16 -0.07 0.12 -0.18 0.00 0.05 0.06 7 6 -0.04 -0.12 0.00 0.04 0.16 0.05 0.09 0.01 0.03 8 1 -0.06 0.00 -0.12 0.10 0.07 0.09 -0.02 0.12 0.01 9 1 0.14 -0.09 0.13 -0.03 0.04 -0.23 -0.19 -0.03 0.15 10 1 -0.07 0.06 -0.13 0.09 0.01 0.16 0.03 0.14 0.04 11 1 0.13 -0.01 0.08 -0.03 -0.10 -0.19 -0.22 -0.16 0.13 12 1 -0.07 0.06 -0.17 0.11 -0.06 0.13 -0.07 0.03 -0.03 13 6 -0.01 0.00 -0.04 0.12 0.00 -0.06 0.10 0.05 0.03 14 6 0.08 0.03 -0.04 0.19 0.05 -0.02 -0.06 0.07 0.03 15 6 0.05 0.04 0.08 0.05 0.17 0.23 -0.05 -0.02 0.06 16 6 -0.01 0.05 0.01 -0.12 0.00 0.06 -0.12 -0.01 -0.07 17 6 -0.09 -0.02 0.06 -0.21 -0.04 0.04 0.12 -0.06 -0.06 18 6 -0.05 -0.02 -0.06 -0.04 -0.15 -0.20 0.09 0.03 -0.11 19 1 0.02 -0.06 -0.03 -0.01 -0.14 -0.21 0.01 -0.07 -0.03 20 1 -0.06 -0.08 0.12 -0.10 0.09 0.16 0.25 -0.11 0.13 21 1 0.05 -0.02 -0.07 0.01 -0.12 -0.19 -0.14 -0.04 0.04 22 1 0.02 -0.05 0.14 0.02 0.17 0.23 0.12 -0.15 0.15 23 1 0.08 -0.03 -0.02 0.08 -0.07 -0.15 -0.10 -0.08 0.01 24 6 0.05 -0.09 0.07 0.04 -0.06 -0.01 -0.10 0.06 0.03 25 6 -0.16 -0.02 0.20 -0.04 -0.05 0.05 -0.07 0.06 -0.11 26 6 -0.15 0.17 -0.07 -0.01 0.02 0.03 -0.01 0.13 -0.06 27 6 -0.03 0.11 -0.06 -0.07 0.02 -0.02 0.07 -0.10 -0.07 28 6 0.18 0.03 -0.23 0.04 0.04 -0.05 0.05 -0.03 0.06 29 6 0.15 -0.15 0.04 0.01 -0.03 -0.03 -0.04 -0.08 0.03 30 1 -0.01 -0.13 0.14 -0.02 0.02 0.05 0.11 -0.04 0.01 31 1 0.12 0.04 -0.27 0.11 0.07 0.00 0.07 0.18 0.15 32 1 -0.08 -0.09 0.20 -0.06 0.01 0.03 0.10 -0.10 0.04 33 1 -0.03 0.12 -0.20 0.10 0.06 0.02 -0.03 0.28 0.13 34 1 -0.13 -0.07 0.20 -0.03 0.01 0.08 0.06 0.05 -0.03 35 1 0.01 -0.08 0.00 0.08 0.01 0.00 0.00 0.00 0.25 25 26 27 E E A Frequencies -- 714.1722 714.1723 715.3290 Red. masses -- 1.5854 1.5854 1.6621 Frc consts -- 0.4764 0.4764 0.5011 IR Inten -- 47.7655 47.7731 33.2628 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 0.04 -0.02 -0.03 -0.03 0.01 0.02 0.04 -0.02 -0.03 3 6 -0.03 0.00 0.02 0.02 0.00 -0.02 -0.03 0.00 0.01 4 6 0.07 -0.02 -0.05 -0.05 0.01 0.03 0.06 -0.02 -0.05 5 6 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.03 0.02 0.02 6 6 0.08 -0.02 -0.04 -0.05 0.01 0.04 0.07 -0.01 -0.04 7 6 -0.03 0.01 0.03 0.02 -0.01 -0.02 -0.03 0.01 0.03 8 1 -0.25 0.06 0.18 0.18 -0.04 -0.13 -0.22 0.05 0.15 9 1 -0.11 0.01 0.08 0.08 -0.02 -0.06 -0.09 0.01 0.07 10 1 -0.33 0.07 0.22 0.24 -0.05 -0.16 -0.29 0.07 0.19 11 1 -0.12 0.02 0.08 0.09 -0.02 -0.06 -0.10 0.01 0.07 12 1 -0.27 0.06 0.18 0.20 -0.04 -0.14 -0.25 0.05 0.16 13 6 0.00 0.00 0.00 -0.01 0.06 -0.04 -0.01 0.04 -0.03 14 6 0.00 0.00 0.00 0.01 -0.04 0.04 0.01 -0.03 0.03 15 6 0.00 0.01 -0.01 -0.03 0.09 -0.05 -0.02 0.07 -0.04 16 6 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 -0.03 0.02 17 6 -0.01 0.01 0.00 -0.03 0.08 -0.06 -0.02 0.06 -0.05 18 6 0.00 0.00 0.01 0.01 -0.04 0.02 0.02 -0.03 0.01 19 1 0.01 -0.03 0.03 0.10 -0.33 0.23 0.08 -0.24 0.16 20 1 0.00 -0.02 0.01 0.05 -0.14 0.10 0.05 -0.09 0.07 21 1 0.02 -0.04 0.03 0.12 -0.39 0.27 0.08 -0.28 0.19 22 1 0.00 -0.02 0.01 0.05 -0.13 0.10 0.04 -0.08 0.07 23 1 0.01 -0.03 0.03 0.09 -0.30 0.22 0.06 -0.22 0.15 24 6 0.04 0.04 0.03 0.02 0.01 0.01 -0.04 -0.03 -0.03 25 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.02 0.03 0.01 26 6 0.05 0.06 0.06 0.02 0.02 0.03 -0.04 -0.04 -0.05 27 6 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 0.03 0.02 0.02 28 6 0.06 0.06 0.05 0.03 0.03 0.02 -0.05 -0.05 -0.04 29 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.02 0.02 0.03 30 1 -0.20 -0.21 -0.21 -0.09 -0.09 -0.09 0.16 0.16 0.15 31 1 -0.08 -0.10 -0.09 -0.03 -0.05 -0.04 0.05 0.07 0.07 32 1 -0.25 -0.28 -0.25 -0.12 -0.12 -0.11 0.20 0.21 0.19 33 1 -0.09 -0.11 -0.09 -0.03 -0.05 -0.04 0.06 0.09 0.07 34 1 -0.21 -0.23 -0.21 -0.09 -0.10 -0.09 0.17 0.19 0.16 35 1 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 28 29 30 A E E Frequencies -- 745.3730 770.2149 770.2165 Red. masses -- 2.4873 2.2193 2.2193 Frc consts -- 0.8142 0.7757 0.7757 IR Inten -- 22.5250 19.7728 19.7722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.04 0.03 0.00 -0.03 0.04 0.00 2 6 -0.06 0.06 0.03 0.12 -0.04 -0.08 -0.08 0.00 0.06 3 6 0.07 0.01 0.00 -0.07 -0.01 0.02 0.01 -0.03 -0.05 4 6 0.02 0.02 0.05 -0.01 -0.03 -0.03 -0.03 -0.02 -0.02 5 6 0.06 -0.07 -0.02 -0.08 0.04 0.04 0.05 0.02 -0.04 6 6 -0.05 0.03 -0.06 0.03 -0.01 0.02 0.01 -0.01 0.04 7 6 0.01 0.01 -0.09 -0.04 0.01 0.07 0.05 -0.02 0.00 8 1 -0.08 -0.01 0.01 0.03 0.01 0.01 0.00 0.02 0.00 9 1 -0.26 0.17 0.13 0.32 -0.12 -0.20 -0.19 -0.01 0.16 10 1 -0.17 -0.01 0.16 0.27 -0.03 -0.18 -0.16 0.06 0.10 11 1 -0.24 0.13 0.16 0.30 -0.13 -0.21 -0.20 -0.03 0.14 12 1 -0.04 -0.01 0.06 0.00 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.02 -0.08 0.03 -0.03 0.00 -0.01 -0.04 0.14 -0.10 14 6 -0.01 0.01 -0.09 0.00 -0.03 -0.03 0.01 -0.06 0.06 15 6 0.00 -0.05 -0.06 0.00 -0.03 -0.04 -0.01 0.02 0.00 16 6 0.03 0.08 -0.02 0.04 0.01 0.01 0.02 -0.09 0.06 17 6 -0.03 0.01 0.05 -0.04 0.01 0.03 0.01 0.01 -0.02 18 6 -0.05 0.06 0.00 -0.04 0.01 0.04 0.03 -0.06 0.04 19 1 0.03 -0.03 0.06 -0.01 0.02 0.03 -0.01 0.01 0.00 20 1 0.01 -0.27 0.16 -0.09 -0.02 -0.02 -0.10 0.36 -0.25 21 1 0.10 -0.14 0.16 0.03 0.03 0.00 -0.11 0.30 -0.21 22 1 -0.01 -0.31 0.13 -0.06 -0.03 -0.04 -0.10 0.37 -0.25 23 1 0.05 -0.06 0.01 0.02 0.00 -0.01 -0.01 0.02 0.01 24 6 0.08 0.03 0.03 0.08 0.10 0.09 0.07 0.04 0.04 25 6 -0.03 -0.07 0.00 -0.04 -0.03 -0.06 -0.01 -0.06 0.01 26 6 0.01 -0.03 0.05 0.01 0.02 0.00 0.02 -0.04 0.04 27 6 -0.09 -0.01 -0.02 -0.05 -0.07 -0.05 -0.06 -0.01 -0.02 28 6 0.05 0.03 -0.06 0.00 0.00 0.02 0.03 0.02 -0.04 29 6 0.00 -0.01 -0.09 -0.05 -0.04 -0.04 0.00 -0.01 -0.06 30 1 0.03 0.07 0.01 0.02 0.01 0.00 0.00 0.03 -0.02 31 1 0.28 0.14 0.13 0.21 0.26 0.24 0.19 0.10 0.09 32 1 0.08 0.16 0.16 0.20 0.20 0.18 0.07 0.13 0.10 33 1 0.23 0.14 0.16 0.20 0.26 0.23 0.19 0.08 0.11 34 1 0.01 0.04 0.06 0.01 0.02 -0.01 -0.01 -0.01 0.03 35 1 0.00 0.00 0.13 -0.03 0.12 0.00 -0.12 -0.03 0.00 31 32 33 A E E Frequencies -- 831.1148 855.4495 855.4498 Red. masses -- 3.1778 1.2553 1.2553 Frc consts -- 1.2933 0.5412 0.5412 IR Inten -- 2.1997 0.0663 0.0665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 -0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.10 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.00 0.05 -0.01 -0.03 0.03 0.00 -0.02 4 6 0.01 0.00 0.02 0.04 -0.01 -0.03 0.03 0.00 -0.01 5 6 -0.04 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.04 -0.06 -0.04 0.01 0.03 -0.03 0.01 0.01 7 6 -0.05 0.01 -0.05 -0.04 0.01 0.03 -0.02 0.01 0.01 8 1 -0.15 0.03 0.01 0.27 -0.06 -0.18 0.15 -0.03 -0.11 9 1 0.15 0.10 -0.15 0.29 -0.07 -0.19 0.18 -0.03 -0.12 10 1 0.28 -0.07 -0.10 0.02 0.00 -0.02 0.02 -0.01 -0.02 11 1 0.19 -0.02 -0.11 -0.28 0.05 0.19 -0.16 0.04 0.11 12 1 -0.10 0.00 0.05 -0.30 0.06 0.20 -0.18 0.04 0.12 13 6 -0.04 0.10 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.05 -0.05 -0.01 0.04 -0.03 0.01 -0.02 0.02 15 6 -0.02 -0.05 -0.06 -0.01 0.04 -0.03 0.01 -0.02 0.02 16 6 0.04 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 0.02 0.02 -0.04 0.03 0.00 0.02 -0.02 18 6 0.00 -0.02 0.00 0.02 -0.05 0.03 -0.01 0.03 -0.02 19 1 0.05 -0.09 0.05 -0.10 0.29 -0.21 0.05 -0.16 0.11 20 1 -0.08 0.17 -0.11 -0.08 0.27 -0.18 0.06 -0.15 0.11 21 1 -0.08 0.28 -0.10 0.01 -0.03 0.02 -0.01 0.01 -0.01 22 1 -0.16 0.08 -0.15 0.09 -0.29 0.20 -0.04 0.16 -0.11 23 1 0.04 -0.14 0.01 0.08 -0.26 0.18 -0.05 0.15 -0.10 24 6 -0.07 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.01 0.00 0.00 0.00 0.00 0.04 0.04 0.04 26 6 0.00 -0.01 0.02 0.00 -0.01 0.00 0.03 0.04 0.03 27 6 0.01 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.05 0.01 -0.06 0.00 0.00 0.00 -0.03 -0.04 -0.04 29 6 0.03 0.04 -0.05 0.00 0.00 0.00 -0.03 -0.03 -0.03 30 1 0.10 0.11 0.01 0.00 0.00 0.00 0.21 0.23 0.21 31 1 0.01 -0.18 -0.15 0.00 -0.01 -0.01 0.23 0.25 0.23 32 1 -0.20 -0.21 -0.10 -0.01 0.00 -0.01 0.02 0.02 0.02 33 1 -0.11 -0.15 -0.11 0.01 -0.01 0.00 -0.22 -0.25 -0.21 34 1 0.05 0.09 0.05 0.00 0.00 0.01 -0.24 -0.26 -0.24 35 1 0.00 0.00 0.31 -0.01 0.01 0.00 -0.01 -0.01 0.00 34 35 36 A E E Frequencies -- 858.4277 875.0134 875.0189 Red. masses -- 1.2518 3.1185 3.1182 Frc consts -- 0.5435 1.4068 1.4067 IR Inten -- 0.0032 1.0008 1.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.25 -0.13 0.00 0.13 0.25 0.00 2 6 0.00 0.00 0.00 -0.04 -0.01 0.04 -0.05 0.05 0.03 3 6 -0.04 0.01 0.03 0.00 0.02 0.01 -0.05 -0.04 -0.05 4 6 -0.03 0.01 0.02 0.04 0.03 0.02 -0.06 -0.10 -0.07 5 6 0.00 0.00 0.00 0.05 -0.03 -0.01 0.04 0.03 -0.03 6 6 0.04 -0.01 -0.03 -0.03 0.04 -0.06 0.05 -0.04 0.09 7 6 0.03 -0.01 -0.02 -0.06 0.01 -0.04 0.03 -0.01 0.07 8 1 -0.21 0.04 0.15 0.15 -0.03 -0.20 0.18 -0.04 -0.02 9 1 -0.24 0.05 0.17 -0.05 0.14 -0.01 -0.03 -0.15 0.10 10 1 -0.03 0.01 0.02 -0.21 0.03 0.20 -0.15 0.08 0.12 11 1 0.23 -0.05 -0.15 -0.13 0.09 0.10 -0.11 -0.19 0.07 12 1 0.25 -0.05 -0.17 0.12 -0.02 -0.07 0.06 -0.06 -0.13 13 6 0.00 0.00 0.00 0.00 0.07 -0.05 0.04 0.01 0.03 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.04 0.02 -0.06 -0.07 15 6 -0.01 0.04 -0.03 0.00 -0.03 -0.05 -0.02 -0.07 -0.10 16 6 0.00 0.00 0.00 0.04 -0.04 0.03 0.03 0.04 0.00 17 6 0.01 -0.03 0.02 -0.08 -0.01 0.05 -0.10 0.02 0.05 18 6 0.01 -0.04 0.03 -0.05 0.02 0.04 -0.04 0.00 0.04 19 1 -0.08 0.24 -0.17 0.01 -0.13 0.15 -0.05 0.06 0.00 20 1 -0.07 0.22 -0.15 -0.18 0.08 -0.11 -0.12 -0.13 0.05 21 1 0.01 -0.03 0.02 -0.04 0.24 -0.21 0.06 -0.09 0.11 22 1 0.08 -0.24 0.17 -0.08 0.02 -0.08 -0.15 -0.12 -0.06 23 1 0.07 -0.20 0.15 0.08 -0.22 0.12 -0.02 0.04 -0.17 24 6 0.00 0.00 0.00 0.06 -0.01 0.00 -0.04 -0.04 -0.05 25 6 0.03 0.03 0.03 -0.02 0.06 -0.05 -0.01 -0.03 0.02 26 6 0.02 0.03 0.02 -0.05 0.11 -0.07 0.02 -0.01 0.02 27 6 0.00 0.00 0.00 0.04 -0.03 -0.02 0.04 0.05 0.03 28 6 -0.03 -0.03 -0.03 -0.08 -0.03 0.11 -0.01 0.00 0.01 29 6 -0.02 -0.02 -0.02 -0.04 -0.05 0.08 -0.02 -0.03 0.00 30 1 0.14 0.16 0.15 -0.05 -0.06 0.09 0.15 0.17 0.18 31 1 0.17 0.19 0.17 -0.17 0.10 0.10 -0.07 -0.03 -0.04 32 1 0.02 0.02 0.02 0.05 -0.01 0.01 -0.19 -0.19 -0.23 33 1 -0.15 -0.17 -0.15 -0.16 0.13 0.01 -0.07 -0.15 -0.12 34 1 -0.17 -0.19 -0.17 -0.03 0.03 -0.08 0.11 0.10 0.13 35 1 0.00 0.00 0.00 0.35 -0.26 0.00 0.26 0.35 0.00 37 38 39 E E A Frequencies -- 936.4754 936.4784 936.6005 Red. masses -- 1.5886 1.5887 1.5098 Frc consts -- 0.8208 0.8209 0.7803 IR Inten -- 1.6427 1.6454 1.0177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 -0.04 -0.05 0.00 0.00 0.00 -0.06 2 6 0.04 0.01 -0.04 0.05 -0.03 -0.04 -0.05 0.01 0.02 3 6 -0.04 0.01 0.03 -0.05 0.02 0.05 0.05 -0.01 -0.03 4 6 0.00 -0.01 -0.01 0.02 0.02 0.01 -0.01 0.00 0.00 5 6 0.04 -0.01 -0.03 0.05 -0.01 -0.03 -0.05 0.01 0.03 6 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 7 6 -0.03 0.01 0.05 -0.06 0.01 0.03 0.05 -0.01 -0.02 8 1 0.24 -0.05 -0.12 0.27 -0.06 -0.20 -0.24 0.05 0.19 9 1 0.03 -0.06 -0.01 0.03 0.01 -0.04 -0.06 -0.01 0.04 10 1 -0.25 0.05 0.14 -0.30 0.06 0.19 0.26 -0.06 -0.20 11 1 -0.03 -0.01 0.00 -0.02 0.05 0.01 0.04 0.00 -0.03 12 1 0.22 -0.06 -0.15 0.29 -0.06 -0.18 -0.25 0.06 0.18 13 6 0.02 -0.06 0.05 -0.02 -0.01 -0.01 0.01 -0.05 0.02 14 6 -0.02 0.06 -0.05 -0.01 0.00 0.03 -0.02 0.05 -0.02 15 6 0.00 0.01 0.00 0.01 0.02 0.03 0.00 0.02 0.00 16 6 0.02 -0.06 0.05 -0.01 0.01 -0.01 0.01 -0.05 0.03 17 6 0.02 -0.01 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 18 6 -0.02 0.06 -0.06 0.01 -0.01 0.00 -0.02 0.05 -0.03 19 1 0.12 -0.36 0.23 -0.01 0.05 -0.04 0.08 -0.25 0.18 20 1 0.02 0.04 -0.01 0.04 0.00 0.00 -0.02 0.03 -0.03 21 1 -0.13 0.37 -0.24 0.02 -0.06 0.03 -0.08 0.25 -0.20 22 1 0.01 -0.04 0.04 0.04 0.04 0.01 0.04 -0.04 0.04 23 1 0.11 -0.34 0.24 -0.02 0.07 -0.01 0.08 -0.24 0.19 24 6 -0.04 -0.01 -0.01 0.03 0.05 0.05 0.03 0.03 0.02 25 6 0.02 0.01 0.03 -0.04 -0.05 -0.05 -0.04 -0.04 -0.03 26 6 0.01 -0.03 0.01 0.00 0.00 0.01 0.01 0.01 0.00 27 6 -0.02 -0.02 -0.01 0.04 0.04 0.05 0.03 0.04 0.03 28 6 0.02 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.00 29 6 0.02 0.03 0.00 -0.04 -0.04 -0.06 -0.03 -0.04 -0.02 30 1 -0.08 -0.09 -0.11 0.24 0.26 0.21 0.17 0.18 0.19 31 1 0.03 -0.03 -0.03 0.06 0.02 0.02 0.02 0.05 0.04 32 1 0.09 0.11 0.09 -0.24 -0.28 -0.22 -0.18 -0.20 -0.20 33 1 0.04 -0.02 0.01 -0.03 -0.02 -0.01 -0.02 -0.03 -0.03 34 1 -0.09 -0.11 -0.08 0.24 0.26 0.22 0.17 0.19 0.18 35 1 -0.03 0.16 0.00 -0.16 -0.03 0.00 0.00 0.00 -0.06 40 41 42 E E A Frequencies -- 982.0154 982.0154 983.4201 Red. masses -- 1.3797 1.3797 1.3756 Frc consts -- 0.7839 0.7839 0.7838 IR Inten -- 0.0504 0.0501 0.0031 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 -0.04 0.01 0.03 -0.04 0.01 0.03 0.04 -0.01 -0.03 4 6 0.04 -0.01 -0.03 0.05 -0.01 -0.03 -0.05 0.01 0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 6 6 -0.04 0.01 0.02 -0.04 0.01 0.03 0.03 -0.01 -0.02 7 6 0.04 -0.01 -0.03 0.05 -0.01 -0.03 -0.04 0.01 0.03 8 1 -0.22 0.04 0.15 -0.24 0.05 0.17 0.23 -0.05 -0.17 9 1 0.19 -0.04 -0.13 0.21 -0.04 -0.14 -0.18 0.04 0.12 10 1 0.04 0.00 -0.02 0.04 -0.01 -0.03 -0.07 0.01 0.05 11 1 -0.24 0.05 0.16 -0.27 0.05 0.18 0.27 -0.06 -0.18 12 1 0.22 -0.05 -0.15 0.24 -0.05 -0.16 -0.23 0.05 0.15 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.06 0.04 0.00 0.01 -0.01 0.01 -0.04 0.03 15 6 -0.02 0.05 -0.04 0.00 -0.01 0.01 -0.01 0.03 -0.02 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.02 -0.06 0.04 -0.01 0.01 -0.01 0.02 -0.05 0.03 18 6 -0.02 0.06 -0.04 0.00 -0.01 0.01 -0.01 0.04 -0.03 19 1 0.10 -0.31 0.21 -0.02 0.07 -0.05 0.07 -0.22 0.15 20 1 -0.12 0.34 -0.24 0.02 -0.07 0.05 -0.09 0.26 -0.18 21 1 0.02 -0.05 0.04 0.00 0.01 -0.01 0.03 -0.06 0.05 22 1 0.09 -0.27 0.19 -0.02 0.05 -0.04 0.05 -0.17 0.12 23 1 -0.10 0.31 -0.23 0.02 -0.07 0.05 -0.08 0.23 -0.17 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.01 0.01 -0.04 -0.04 -0.04 -0.03 -0.03 -0.03 26 6 -0.01 -0.01 -0.01 0.04 0.05 0.04 0.03 0.04 0.03 27 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 28 6 0.01 0.01 0.01 -0.04 -0.04 -0.04 -0.02 -0.03 -0.02 29 6 -0.01 -0.01 -0.01 0.04 0.04 0.04 0.03 0.03 0.03 30 1 0.07 0.08 0.07 -0.21 -0.24 -0.22 -0.16 -0.18 -0.17 31 1 -0.06 -0.07 -0.06 0.18 0.21 0.18 0.12 0.13 0.12 32 1 -0.01 -0.01 -0.01 0.03 0.04 0.04 0.04 0.05 0.05 33 1 0.08 0.09 0.08 -0.23 -0.26 -0.23 -0.18 -0.20 -0.18 34 1 -0.07 -0.08 -0.07 0.21 0.23 0.21 0.16 0.17 0.15 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 44 45 E E A Frequencies -- 999.1705 999.1706 999.9606 Red. masses -- 1.3033 1.3033 1.3017 Frc consts -- 0.7666 0.7666 0.7669 IR Inten -- 0.0290 0.0288 0.0376 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 4 6 -0.03 0.01 0.02 -0.04 0.01 0.02 0.03 -0.01 -0.02 5 6 0.04 0.00 -0.03 0.05 -0.01 -0.03 -0.04 0.01 0.03 6 6 -0.04 0.01 0.02 -0.05 0.01 0.03 0.04 -0.01 -0.03 7 6 0.02 -0.01 -0.02 0.03 -0.01 -0.02 -0.03 0.01 0.02 8 1 -0.15 0.03 0.10 -0.17 0.03 0.12 0.18 -0.03 -0.13 9 1 0.23 -0.04 -0.16 0.28 -0.06 -0.19 -0.26 0.06 0.18 10 1 -0.23 0.05 0.16 -0.28 0.06 0.19 0.25 -0.05 -0.17 11 1 0.20 -0.04 -0.13 0.23 -0.05 -0.16 -0.20 0.04 0.14 12 1 -0.10 0.02 0.07 -0.12 0.03 0.08 0.09 -0.02 -0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.03 0.03 0.00 0.00 -0.01 0.01 -0.03 0.02 15 6 -0.02 0.06 -0.04 0.00 -0.01 0.00 -0.01 0.04 -0.03 16 6 0.02 -0.06 0.04 -0.01 0.01 -0.01 0.02 -0.04 0.03 17 6 -0.02 0.05 -0.03 0.00 -0.01 0.01 -0.01 0.03 -0.02 18 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 19 1 -0.04 0.15 -0.10 0.01 -0.02 0.02 -0.03 0.09 -0.07 20 1 0.09 -0.29 0.20 -0.02 0.05 -0.03 0.06 -0.20 0.14 21 1 -0.11 0.35 -0.25 0.02 -0.06 0.05 -0.08 0.25 -0.17 22 1 0.12 -0.34 0.24 -0.02 0.06 -0.05 0.08 -0.26 0.18 23 1 -0.07 0.21 -0.15 0.02 -0.04 0.02 -0.06 0.17 -0.13 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 26 6 0.01 0.02 0.01 -0.03 -0.04 -0.03 -0.02 -0.03 -0.02 27 6 -0.02 -0.02 -0.01 0.04 0.05 0.04 0.03 0.03 0.03 28 6 0.01 0.01 0.02 -0.04 -0.04 -0.04 -0.03 -0.03 -0.03 29 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.02 0.02 0.02 30 1 0.05 0.06 0.05 -0.14 -0.16 -0.14 -0.12 -0.14 -0.13 31 1 -0.09 -0.09 -0.08 0.23 0.26 0.24 0.18 0.20 0.18 32 1 0.08 0.09 0.08 -0.24 -0.26 -0.24 -0.17 -0.19 -0.17 33 1 -0.07 -0.08 -0.07 0.20 0.22 0.19 0.14 0.15 0.14 34 1 0.04 0.04 0.03 -0.10 -0.11 -0.10 -0.06 -0.07 -0.07 35 1 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.01 46 47 48 A E E Frequencies -- 1020.7728 1022.0608 1022.0610 Red. masses -- 6.2164 6.3046 6.3046 Frc consts -- 3.8164 3.8803 3.8803 IR Inten -- 0.0831 0.4951 0.4953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 -0.03 0.00 -0.03 -0.03 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 3 6 0.11 -0.07 0.18 -0.11 0.07 -0.18 -0.11 0.07 -0.19 4 6 0.00 -0.01 0.00 0.02 0.02 0.02 0.02 0.02 0.01 5 6 0.00 0.23 -0.06 0.00 -0.22 0.06 -0.01 -0.23 0.06 6 6 0.01 0.00 0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.02 7 6 -0.12 -0.15 -0.12 0.12 0.14 0.12 0.12 0.16 0.13 8 1 -0.08 -0.15 -0.16 0.09 0.14 0.15 0.12 0.16 0.15 9 1 -0.04 -0.02 0.01 0.02 0.02 -0.04 0.01 0.01 -0.02 10 1 0.02 0.23 -0.07 -0.02 -0.22 0.07 -0.02 -0.24 0.06 11 1 0.01 -0.01 0.01 0.01 0.03 0.00 0.00 0.04 0.00 12 1 0.10 -0.07 0.20 -0.12 0.06 -0.19 -0.11 0.06 -0.20 13 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 6 0.19 -0.03 -0.12 -0.08 0.01 0.05 0.26 -0.04 -0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.03 16 6 -0.20 -0.11 -0.06 0.08 0.04 0.02 -0.27 -0.15 -0.08 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 -0.02 18 6 0.01 0.13 0.18 0.00 -0.05 -0.07 0.01 0.18 0.25 19 1 0.01 0.12 0.20 0.00 -0.04 -0.08 -0.01 0.18 0.26 20 1 0.00 0.02 0.01 -0.01 -0.02 0.00 0.04 0.01 0.00 21 1 -0.21 -0.10 -0.07 0.09 0.04 0.01 -0.28 -0.13 -0.09 22 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.04 -0.01 0.04 23 1 0.17 0.00 -0.16 -0.08 0.02 0.05 0.25 -0.02 -0.21 24 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 25 6 -0.12 -0.06 0.18 -0.16 -0.08 0.25 0.04 0.02 -0.07 26 6 0.00 0.01 0.00 -0.02 0.03 -0.02 0.00 -0.01 0.01 27 6 0.19 -0.12 -0.06 0.26 -0.16 -0.08 -0.06 0.04 0.02 28 6 -0.01 -0.01 0.00 -0.02 -0.02 0.03 0.01 0.01 -0.01 29 6 -0.07 0.18 -0.12 -0.10 0.25 -0.17 0.02 -0.06 0.04 30 1 -0.09 0.15 -0.16 -0.10 0.23 -0.20 0.03 -0.04 0.06 31 1 0.01 0.04 0.01 -0.01 0.03 0.04 0.00 -0.02 -0.02 32 1 0.19 -0.13 -0.07 0.26 -0.18 -0.09 -0.06 0.04 0.04 33 1 -0.02 0.00 0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 34 1 -0.11 -0.06 0.20 -0.15 -0.09 0.27 0.05 0.03 -0.06 35 1 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 49 50 51 A E E Frequencies -- 1051.2431 1052.5175 1052.5183 Red. masses -- 2.3834 2.1951 2.1951 Frc consts -- 1.5519 1.4327 1.4327 IR Inten -- 0.1186 9.6647 9.6606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.03 0.01 0.00 -0.01 -0.03 0.00 2 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 3 6 0.03 0.03 0.04 -0.01 -0.01 -0.01 0.04 0.04 0.04 4 6 -0.07 -0.04 -0.09 0.02 0.01 0.03 -0.09 -0.04 -0.12 5 6 0.00 -0.06 0.02 0.00 0.02 -0.01 0.00 -0.10 0.03 6 6 0.07 0.00 0.10 -0.02 0.00 -0.02 0.09 0.01 0.12 7 6 -0.03 0.01 -0.05 0.01 0.00 0.02 -0.04 0.02 -0.06 8 1 -0.08 0.15 -0.16 0.04 -0.04 0.04 -0.11 0.24 -0.23 9 1 0.14 0.21 0.14 -0.05 -0.08 -0.04 0.19 0.29 0.18 10 1 0.01 -0.07 0.03 -0.01 0.02 -0.02 -0.01 -0.11 0.03 11 1 -0.13 0.12 -0.23 0.03 -0.03 0.07 -0.17 0.19 -0.32 12 1 0.09 0.22 0.07 -0.02 -0.08 -0.02 0.12 0.30 0.09 13 6 -0.03 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 14 6 0.01 -0.03 -0.05 0.01 0.03 0.04 0.00 0.03 0.05 15 6 -0.03 0.06 0.10 0.04 -0.06 -0.10 0.03 -0.05 -0.08 16 6 0.06 0.03 0.02 -0.07 -0.04 -0.02 -0.06 -0.03 -0.02 17 6 0.07 -0.04 -0.09 -0.06 0.04 0.09 -0.06 0.04 0.08 18 6 -0.04 0.01 0.04 0.04 -0.01 -0.03 0.04 -0.01 -0.03 19 1 -0.23 -0.03 0.07 0.24 0.03 -0.06 0.23 0.04 -0.06 20 1 -0.04 -0.17 -0.23 0.06 0.19 0.24 0.05 0.16 0.21 21 1 0.06 0.04 0.03 -0.08 -0.03 -0.02 -0.06 -0.04 -0.04 22 1 -0.25 0.02 0.14 0.26 -0.02 -0.14 0.25 -0.01 -0.12 23 1 -0.09 -0.15 -0.16 0.12 0.15 0.18 0.09 0.15 0.15 24 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 25 6 0.01 -0.04 0.04 0.02 -0.05 0.04 -0.01 0.02 -0.02 26 6 0.00 0.08 -0.09 0.00 0.10 -0.11 0.00 -0.03 0.04 27 6 -0.05 0.03 0.02 -0.08 0.05 0.03 0.03 -0.02 -0.01 28 6 -0.03 -0.06 0.10 -0.03 -0.07 0.12 0.01 0.02 -0.04 29 6 0.03 0.02 -0.05 0.04 0.02 -0.06 -0.02 0.00 0.01 30 1 0.17 -0.01 -0.16 0.25 -0.02 -0.22 -0.08 0.02 0.08 31 1 0.11 -0.23 0.14 0.16 -0.31 0.18 -0.04 0.09 -0.06 32 1 -0.06 0.03 0.03 -0.09 0.05 0.04 0.03 -0.03 0.00 33 1 0.17 0.05 -0.23 0.24 0.05 -0.31 -0.09 -0.01 0.10 34 1 0.14 -0.19 0.07 0.20 -0.25 0.09 -0.05 0.08 -0.02 35 1 0.00 0.00 0.01 -0.07 0.03 0.00 -0.03 -0.07 0.00 52 53 54 E E A Frequencies -- 1102.0046 1102.0050 1107.1089 Red. masses -- 1.6276 1.6276 1.5979 Frc consts -- 1.1646 1.1646 1.1539 IR Inten -- 0.4623 0.4631 12.5527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 2 6 0.00 0.02 0.00 -0.04 -0.02 -0.03 -0.01 -0.03 -0.02 3 6 0.00 0.00 -0.01 0.02 -0.08 0.05 0.01 -0.06 0.04 4 6 0.00 -0.01 0.00 0.03 0.06 0.03 0.02 0.04 0.02 5 6 0.00 0.01 0.00 -0.04 -0.01 -0.06 -0.03 -0.01 -0.04 6 6 0.00 -0.01 0.00 0.03 -0.04 0.05 0.02 -0.02 0.03 7 6 0.00 0.00 0.00 0.03 0.09 0.00 0.01 0.07 0.00 8 1 0.01 -0.04 0.03 -0.07 0.34 -0.18 -0.05 0.26 -0.16 9 1 -0.01 -0.02 0.00 -0.03 -0.22 0.02 -0.02 -0.13 0.01 10 1 0.01 0.01 0.01 -0.28 -0.09 -0.38 -0.19 -0.07 -0.26 11 1 0.01 -0.04 0.02 -0.01 0.21 -0.09 -0.01 0.16 -0.07 12 1 -0.02 -0.01 0.00 -0.08 -0.36 0.01 -0.05 -0.25 0.00 13 6 0.04 -0.01 -0.03 0.00 0.03 0.02 0.03 0.00 -0.02 14 6 -0.08 -0.02 0.00 0.04 0.01 0.00 -0.06 -0.02 0.00 15 6 0.01 0.03 0.04 -0.01 -0.02 -0.03 0.01 0.02 0.03 16 6 0.03 -0.03 -0.05 -0.01 0.02 0.03 0.03 -0.02 -0.04 17 6 -0.06 0.00 0.03 0.02 0.00 -0.01 -0.05 0.00 0.02 18 6 0.05 0.05 0.05 -0.03 -0.03 -0.02 0.04 0.04 0.04 19 1 0.29 0.10 0.01 -0.19 -0.05 0.00 0.24 0.08 0.00 20 1 -0.16 -0.11 -0.09 0.06 0.04 0.03 -0.13 -0.09 -0.07 21 1 0.19 -0.17 -0.34 -0.09 0.09 0.18 0.15 -0.13 -0.26 22 1 0.17 0.07 0.02 -0.12 -0.05 -0.01 0.12 0.05 0.01 23 1 -0.24 -0.21 -0.17 0.10 0.09 0.06 -0.20 -0.17 -0.16 24 6 -0.02 -0.03 0.03 0.02 -0.03 0.02 -0.02 0.02 -0.02 25 6 0.07 -0.02 -0.04 0.04 -0.01 -0.03 -0.05 0.02 0.04 26 6 -0.03 0.04 -0.03 -0.02 0.03 -0.02 0.03 -0.04 0.02 27 6 -0.01 -0.04 0.05 0.00 -0.03 0.03 0.00 0.03 -0.04 28 6 0.04 0.00 -0.04 0.02 0.00 -0.02 -0.03 0.00 0.03 29 6 -0.05 0.06 -0.01 -0.04 0.04 0.00 0.05 -0.04 0.00 30 1 -0.27 0.09 0.13 -0.20 0.06 0.12 0.25 -0.09 -0.16 31 1 0.16 -0.12 -0.02 0.07 -0.05 -0.01 -0.11 0.08 0.01 32 1 -0.05 -0.24 0.32 -0.03 -0.15 0.20 0.04 0.20 -0.26 33 1 -0.14 0.07 0.07 -0.12 0.06 0.06 0.14 -0.07 -0.07 34 1 0.23 -0.22 -0.01 0.13 -0.11 -0.01 -0.19 0.16 0.00 35 1 -0.12 0.03 0.00 0.03 0.12 0.00 0.00 0.00 0.04 55 56 57 A A E Frequencies -- 1180.8932 1182.3333 1182.9360 Red. masses -- 3.2955 1.1521 1.1439 Frc consts -- 2.7076 0.9489 0.9431 IR Inten -- 0.0570 0.0140 0.0324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.01 0.01 0.00 0.00 2 6 0.02 0.22 -0.04 0.00 -0.02 0.01 0.01 0.01 0.00 3 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 4 6 -0.03 -0.06 -0.03 -0.01 0.03 -0.02 -0.01 0.03 -0.03 5 6 0.01 0.03 0.00 0.02 0.01 0.03 0.03 0.01 0.05 6 6 0.02 -0.07 0.05 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 7 6 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 8 1 0.05 -0.09 0.09 -0.03 0.08 -0.07 -0.04 0.10 -0.08 9 1 -0.06 -0.32 0.01 -0.09 -0.24 -0.05 -0.13 -0.38 -0.07 10 1 0.02 0.04 0.02 0.22 0.07 0.31 0.31 0.10 0.42 11 1 0.01 -0.17 0.07 -0.07 0.23 -0.18 -0.10 0.29 -0.24 12 1 -0.11 -0.28 -0.07 -0.03 -0.07 -0.01 -0.06 -0.16 -0.03 13 6 -0.20 -0.09 -0.04 0.02 0.01 0.01 0.00 0.00 0.00 14 6 -0.03 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.05 0.05 0.05 0.03 0.00 -0.01 -0.02 0.00 0.00 16 6 -0.03 -0.01 0.00 -0.02 0.02 0.03 0.01 -0.01 -0.02 17 6 0.07 0.00 -0.03 -0.02 -0.02 -0.02 0.01 0.01 0.01 18 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.30 0.05 -0.07 0.08 0.01 -0.01 -0.06 -0.01 0.01 20 1 0.15 0.09 0.07 -0.16 -0.18 -0.18 0.09 0.10 0.10 21 1 -0.04 0.00 0.02 -0.17 0.16 0.31 0.10 -0.09 -0.18 22 1 0.31 0.11 0.01 0.25 0.05 -0.05 -0.17 -0.03 0.03 23 1 0.05 0.09 0.09 -0.06 -0.07 -0.07 0.04 0.05 0.05 24 6 0.18 -0.13 -0.04 -0.02 0.01 0.01 -0.01 0.01 0.00 25 6 0.01 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 26 6 -0.04 0.06 -0.03 0.03 -0.01 -0.02 -0.02 0.00 0.02 27 6 0.03 -0.02 0.00 -0.01 -0.02 0.03 0.00 0.02 -0.03 28 6 -0.07 0.02 0.05 -0.01 0.02 -0.01 0.02 -0.02 0.00 29 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 30 1 -0.10 0.00 0.09 0.09 -0.01 -0.07 -0.05 0.01 0.04 31 1 -0.25 0.22 0.01 -0.17 0.19 -0.05 0.16 -0.17 0.04 32 1 0.02 -0.04 0.02 -0.05 -0.23 0.31 0.04 0.18 -0.24 33 1 -0.15 0.08 0.07 0.23 -0.05 -0.18 -0.18 0.03 0.14 34 1 -0.19 0.24 -0.07 -0.05 0.06 -0.01 0.07 -0.09 0.02 35 1 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 -0.05 0.00 58 59 60 E E E Frequencies -- 1182.9361 1203.0429 1203.0441 Red. masses -- 1.1439 1.9135 1.9133 Frc consts -- 0.9431 1.6317 1.6315 IR Inten -- 0.0324 0.0236 0.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 -0.09 0.00 -0.09 -0.04 0.00 2 6 0.00 -0.01 0.00 0.04 0.18 -0.02 -0.01 0.04 -0.02 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.03 -0.03 -0.03 -0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 6 6 0.00 0.01 0.00 0.02 -0.04 0.04 0.01 0.01 0.01 7 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.01 -0.02 0.02 8 1 0.00 0.01 -0.01 0.05 -0.13 0.11 0.10 -0.25 0.20 9 1 0.01 0.04 0.00 0.02 -0.03 0.04 0.06 0.16 0.04 10 1 -0.03 -0.01 -0.04 -0.08 -0.01 -0.11 0.03 0.02 0.04 11 1 0.01 -0.03 0.02 0.02 -0.17 0.07 -0.06 0.15 -0.14 12 1 0.01 0.03 0.01 -0.13 -0.29 -0.08 -0.07 -0.21 -0.04 13 6 -0.02 0.00 0.00 0.06 0.00 -0.01 0.17 0.06 0.02 14 6 -0.01 -0.01 -0.01 0.02 0.03 0.03 0.01 0.01 0.01 15 6 0.04 0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.03 -0.04 16 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.02 -0.02 -0.03 -0.02 -0.01 0.00 -0.04 0.01 0.04 18 6 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 0.01 0.02 19 1 0.17 0.03 -0.03 0.03 0.02 0.00 -0.38 -0.05 0.09 20 1 -0.18 -0.21 -0.22 -0.15 -0.16 -0.16 -0.07 -0.02 0.01 21 1 -0.22 0.19 0.38 -0.05 0.05 0.09 -0.03 0.05 0.07 22 1 0.36 0.08 -0.06 -0.15 -0.04 0.02 0.07 -0.02 -0.06 23 1 -0.06 -0.07 -0.07 0.10 0.13 0.12 -0.16 -0.20 -0.20 24 6 0.00 0.01 0.00 -0.10 0.07 0.03 0.10 -0.10 0.00 25 6 0.01 -0.01 0.00 0.01 -0.02 0.02 0.00 0.01 -0.02 26 6 -0.03 0.01 0.02 0.00 -0.03 0.03 -0.02 0.03 -0.01 27 6 0.00 0.03 -0.04 -0.01 0.01 0.00 0.01 -0.01 0.00 28 6 0.02 -0.03 0.01 0.02 0.01 -0.03 -0.04 0.01 0.03 29 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.04 -0.01 -0.03 30 1 -0.10 0.02 0.08 0.30 -0.05 -0.23 0.01 0.00 0.00 31 1 0.22 -0.25 0.06 -0.07 0.11 -0.06 -0.09 0.06 0.02 32 1 0.05 0.26 -0.34 -0.01 -0.01 0.02 0.03 0.08 -0.12 33 1 -0.25 0.05 0.20 -0.06 -0.01 0.08 -0.21 0.07 0.13 34 1 0.09 -0.10 0.03 0.22 -0.27 0.08 -0.09 0.14 -0.04 35 1 0.05 0.00 0.00 -0.09 -0.51 0.00 -0.51 0.09 0.00 61 62 63 E E A Frequencies -- 1207.8522 1207.8530 1208.1581 Red. masses -- 1.3233 1.3234 1.1411 Frc consts -- 1.1374 1.1375 0.9814 IR Inten -- 1.4757 1.4745 0.4471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.03 0.04 0.00 0.00 0.00 0.00 2 6 -0.02 -0.06 0.00 -0.01 -0.05 0.01 0.00 0.01 0.00 3 6 0.01 0.02 0.01 -0.01 -0.05 0.00 -0.01 -0.03 -0.01 4 6 0.01 0.00 0.01 0.00 0.04 -0.02 -0.01 0.02 -0.02 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.01 0.01 -0.01 0.01 0.05 0.00 0.01 0.03 0.01 7 6 0.00 -0.01 0.00 0.01 -0.04 0.03 0.01 -0.02 0.02 8 1 -0.03 0.09 -0.08 0.08 -0.24 0.19 0.08 -0.22 0.18 9 1 -0.03 -0.06 -0.03 0.12 0.39 0.06 0.09 0.25 0.05 10 1 0.03 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 11 1 0.01 -0.01 0.03 -0.10 0.33 -0.25 -0.07 0.21 -0.17 12 1 0.07 0.19 0.04 -0.10 -0.31 -0.05 -0.10 -0.28 -0.05 13 6 0.01 0.01 0.01 -0.08 -0.02 -0.01 -0.01 0.00 0.00 14 6 0.02 0.03 0.03 -0.02 -0.02 -0.02 0.02 0.02 0.02 15 6 -0.04 -0.01 0.00 0.03 0.02 0.01 -0.03 0.00 0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.02 -0.02 0.02 0.00 -0.01 -0.01 -0.02 -0.02 18 6 0.05 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.01 -0.01 19 1 0.37 0.07 -0.06 0.01 -0.01 -0.01 0.29 0.06 -0.05 20 1 -0.20 -0.22 -0.23 0.12 0.11 0.10 -0.14 -0.16 -0.17 21 1 0.01 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.01 22 1 -0.38 -0.08 0.06 0.14 0.04 -0.01 -0.26 -0.05 0.05 23 1 0.18 0.20 0.20 -0.03 -0.03 -0.03 0.15 0.18 0.18 24 6 0.06 -0.05 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 25 6 0.03 -0.02 0.00 0.02 -0.03 0.01 -0.02 0.02 -0.01 26 6 -0.03 0.02 0.01 -0.02 0.00 0.02 0.02 0.00 -0.02 27 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 6 -0.04 0.03 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.01 29 6 0.04 -0.01 -0.03 0.02 0.00 -0.01 -0.03 0.00 0.02 30 1 0.17 -0.04 -0.13 0.20 -0.04 -0.16 -0.23 0.04 0.18 31 1 -0.22 0.23 -0.04 -0.17 0.20 -0.05 0.17 -0.20 0.05 32 1 0.00 0.01 -0.01 -0.01 -0.03 0.04 0.01 0.00 -0.01 33 1 -0.28 0.07 0.20 -0.18 0.03 0.15 0.21 -0.04 -0.17 34 1 0.12 -0.13 0.02 0.22 -0.26 0.06 -0.20 0.23 -0.05 35 1 -0.08 0.18 0.00 0.18 0.08 0.00 0.00 0.00 0.00 64 65 66 E E A Frequencies -- 1273.9468 1273.9491 1314.8368 Red. masses -- 2.0510 2.0510 5.1079 Frc consts -- 1.9612 1.9612 5.2028 IR Inten -- 2.0561 2.0645 0.1273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.14 0.00 0.14 0.12 0.00 0.00 0.00 -0.08 2 6 0.10 -0.04 0.08 0.03 -0.06 0.07 0.11 0.02 0.18 3 6 -0.03 -0.04 -0.02 -0.01 -0.03 -0.01 -0.04 -0.11 -0.04 4 6 -0.01 0.04 -0.02 0.00 0.03 -0.01 -0.04 0.10 -0.08 5 6 0.02 0.00 0.02 0.01 0.00 0.01 0.07 0.02 0.09 6 6 -0.02 -0.02 -0.02 -0.02 0.00 -0.02 -0.05 -0.11 -0.04 7 6 -0.03 0.01 -0.03 -0.01 0.00 -0.02 -0.04 0.07 -0.08 8 1 -0.04 0.15 -0.17 -0.08 0.16 -0.14 -0.06 0.09 -0.09 9 1 0.05 0.17 0.01 0.03 0.12 0.00 0.09 0.29 0.03 10 1 -0.04 -0.02 -0.06 -0.03 -0.01 -0.04 -0.08 -0.02 -0.12 11 1 0.03 -0.05 0.05 0.01 -0.01 0.02 0.06 -0.19 0.15 12 1 -0.03 -0.13 -0.06 -0.03 -0.04 -0.01 -0.04 -0.08 -0.03 13 6 0.04 -0.01 0.02 0.00 -0.12 -0.10 -0.07 0.08 0.18 14 6 0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 -0.07 -0.08 15 6 -0.01 -0.01 -0.01 -0.03 0.01 0.03 0.12 0.01 -0.04 16 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.05 0.04 0.09 17 6 -0.01 0.00 0.01 0.04 0.03 0.02 -0.07 -0.08 -0.08 18 6 0.00 0.01 0.00 -0.06 0.00 0.03 0.12 0.02 -0.04 19 1 -0.03 -0.02 0.02 -0.13 -0.03 0.06 0.09 0.00 -0.03 20 1 -0.02 -0.01 0.00 -0.03 -0.05 -0.05 0.14 0.15 0.15 21 1 0.00 0.00 0.00 -0.04 0.04 0.07 0.06 -0.06 -0.12 22 1 -0.02 -0.01 -0.01 0.21 0.06 0.00 -0.30 -0.07 0.03 23 1 -0.03 -0.07 -0.03 0.14 0.17 0.22 -0.05 -0.09 -0.09 24 6 0.10 0.03 -0.10 -0.04 -0.06 0.03 -0.04 -0.11 0.18 25 6 0.03 -0.05 0.02 -0.01 0.03 -0.01 -0.07 0.09 -0.04 26 6 -0.04 0.02 0.02 0.02 0.00 -0.02 0.10 -0.02 -0.08 27 6 0.01 0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.07 0.09 28 6 0.00 -0.03 0.03 -0.01 0.02 -0.01 -0.07 0.10 -0.04 29 6 -0.01 -0.02 0.03 0.02 0.01 -0.02 0.08 0.00 -0.08 30 1 -0.23 0.03 0.21 0.04 -0.02 -0.08 0.10 0.00 -0.09 31 1 -0.14 0.14 0.00 0.06 -0.07 0.01 0.21 -0.22 0.03 32 1 -0.01 -0.05 0.06 0.00 0.02 -0.03 0.02 0.08 -0.12 33 1 0.04 0.01 -0.04 -0.05 0.01 0.03 -0.20 0.04 0.15 34 1 0.06 -0.08 0.04 -0.07 0.06 -0.05 -0.04 0.08 -0.03 35 1 0.16 -0.77 0.00 -0.77 -0.16 0.00 0.00 0.00 -0.07 67 68 69 E E A Frequencies -- 1343.9897 1343.9902 1362.1255 Red. masses -- 2.9157 2.9158 1.4104 Frc consts -- 3.1031 3.1031 1.5418 IR Inten -- 1.9442 1.9457 1.8632 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 -0.01 0.06 0.00 0.00 0.00 0.03 2 6 -0.03 -0.01 -0.03 -0.04 -0.01 -0.09 -0.02 -0.01 -0.03 3 6 0.02 0.07 0.01 0.03 0.13 0.01 -0.01 -0.06 0.00 4 6 0.01 -0.04 0.03 0.03 -0.09 0.07 0.00 0.01 0.00 5 6 -0.04 -0.01 -0.05 -0.08 -0.03 -0.11 0.03 0.01 0.04 6 6 0.02 0.05 0.01 0.04 0.11 0.02 0.00 -0.01 0.01 7 6 0.01 -0.05 0.04 0.03 -0.10 0.08 -0.01 0.05 -0.03 8 1 -0.05 0.12 -0.10 -0.06 0.19 -0.17 0.10 -0.25 0.21 9 1 -0.01 -0.02 0.00 -0.02 -0.07 -0.01 -0.05 -0.16 -0.02 10 1 0.06 0.02 0.09 0.12 0.04 0.17 -0.11 -0.03 -0.15 11 1 0.00 0.00 -0.01 -0.02 0.03 -0.04 -0.04 0.13 -0.10 12 1 -0.06 -0.14 -0.03 -0.10 -0.27 -0.07 0.11 0.31 0.07 13 6 -0.04 0.03 0.09 0.00 0.00 0.02 0.02 -0.01 -0.03 14 6 -0.09 -0.09 -0.08 0.00 0.00 0.00 -0.04 -0.03 -0.03 15 6 0.13 0.02 -0.02 0.01 0.00 0.00 0.01 0.01 0.01 16 6 -0.07 0.06 0.12 0.00 0.00 0.01 -0.03 0.02 0.04 17 6 -0.07 -0.07 -0.07 -0.01 -0.01 -0.01 -0.01 0.00 0.00 18 6 0.15 0.04 -0.01 0.01 0.00 0.00 0.06 0.02 0.00 19 1 -0.32 -0.06 0.08 -0.01 -0.01 0.01 -0.32 -0.05 0.07 20 1 0.02 0.03 0.04 0.01 0.01 0.01 -0.10 -0.10 -0.10 21 1 0.11 -0.10 -0.20 0.00 0.00 -0.01 0.08 -0.08 -0.15 22 1 -0.07 -0.01 0.01 -0.02 -0.01 0.00 0.17 0.04 -0.02 23 1 0.15 0.18 0.20 -0.01 -0.01 -0.01 0.17 0.21 0.21 24 6 0.00 0.02 -0.06 -0.01 -0.04 0.07 0.00 0.02 -0.03 25 6 0.06 -0.06 0.01 -0.09 0.09 -0.01 -0.04 0.04 0.00 26 6 -0.06 0.01 0.04 0.08 -0.02 -0.06 0.01 -0.01 0.00 27 6 0.01 0.05 -0.07 -0.01 -0.08 0.10 -0.01 -0.03 0.04 28 6 0.05 -0.06 0.02 -0.07 0.08 -0.02 -0.01 0.00 0.01 29 6 -0.06 0.02 0.05 0.10 -0.03 -0.07 0.05 -0.02 -0.03 30 1 0.10 -0.02 -0.09 -0.21 0.04 0.17 -0.27 0.04 0.21 31 1 -0.04 0.04 -0.01 0.03 -0.04 0.01 -0.12 0.12 -0.02 32 1 -0.02 -0.08 0.10 0.03 0.12 -0.17 0.02 0.11 -0.15 33 1 0.03 0.00 -0.03 -0.02 0.00 0.03 0.13 -0.03 -0.10 34 1 -0.12 0.13 -0.05 0.17 -0.21 0.06 0.21 -0.25 0.07 35 1 -0.61 -0.18 0.00 0.18 -0.61 0.00 0.00 0.00 0.02 70 71 72 E E A Frequencies -- 1374.1427 1374.1457 1481.9600 Red. masses -- 1.2891 1.2891 2.1791 Frc consts -- 1.4341 1.4341 2.8196 IR Inten -- 0.0733 0.0739 9.3808 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.02 -0.06 0.00 0.00 0.00 0.04 2 6 -0.01 0.00 0.00 0.04 0.03 0.07 -0.05 -0.02 -0.07 3 6 0.00 0.00 0.00 0.01 0.04 0.00 0.02 -0.04 0.04 4 6 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 0.08 -0.02 5 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.04 -0.01 -0.05 6 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 -0.08 0.02 7 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.02 0.06 0.01 8 1 0.00 -0.02 0.02 -0.10 0.27 -0.22 0.07 -0.05 0.11 9 1 -0.01 -0.03 0.00 0.09 0.27 0.04 0.10 0.21 0.08 10 1 -0.01 0.00 -0.02 0.13 0.04 0.18 0.21 0.07 0.29 11 1 0.00 0.01 -0.01 0.07 -0.23 0.17 0.09 -0.16 0.18 12 1 0.01 0.04 0.01 -0.12 -0.35 -0.07 0.06 0.06 0.07 13 6 -0.04 0.02 0.06 0.02 -0.01 -0.03 0.04 -0.03 -0.07 14 6 0.02 0.02 0.02 -0.01 -0.01 -0.01 -0.06 -0.01 0.01 15 6 0.03 0.00 -0.01 -0.02 0.00 0.01 0.07 0.04 0.02 16 6 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.03 -0.03 -0.05 17 6 -0.01 -0.02 -0.03 0.01 0.01 0.01 -0.07 -0.04 -0.02 18 6 -0.03 -0.01 0.00 0.01 0.00 0.00 0.02 0.04 0.04 19 1 0.33 0.07 -0.07 -0.15 -0.02 0.02 -0.09 0.02 0.07 20 1 0.14 0.15 0.15 -0.07 -0.08 -0.08 0.09 0.16 0.18 21 1 -0.09 0.08 0.16 0.04 -0.04 -0.07 -0.17 0.15 0.29 22 1 -0.25 -0.06 0.04 0.12 0.03 -0.02 -0.24 -0.02 0.08 23 1 -0.17 -0.20 -0.20 0.08 0.10 0.09 0.01 0.09 0.11 24 6 0.00 0.04 -0.06 0.00 0.03 -0.03 0.01 0.05 -0.07 25 6 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.04 0.00 0.04 26 6 -0.02 0.00 0.03 -0.01 0.00 0.01 0.07 -0.04 -0.02 27 6 0.00 -0.02 0.02 0.00 -0.01 0.02 0.01 0.04 -0.05 28 6 0.02 -0.03 0.01 0.01 -0.02 0.01 -0.07 0.04 0.02 29 6 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.04 -0.05 0.01 30 1 -0.24 0.04 0.18 -0.16 0.03 0.13 -0.08 -0.03 0.11 31 1 -0.16 0.17 -0.04 -0.11 0.12 -0.03 0.13 -0.20 0.08 32 1 0.02 0.11 -0.14 0.02 0.08 -0.10 -0.05 -0.22 0.29 33 1 0.19 -0.05 -0.14 0.12 -0.03 -0.09 -0.18 0.00 0.18 34 1 0.20 -0.23 0.05 0.15 -0.16 0.04 0.02 -0.09 0.07 35 1 -0.47 0.05 0.00 0.05 0.47 0.00 0.00 0.00 0.03 73 74 75 E E E Frequencies -- 1488.2977 1488.2982 1530.3187 Red. masses -- 2.1380 2.1380 2.1304 Frc consts -- 2.7902 2.7902 2.9395 IR Inten -- 3.5948 3.5890 21.1368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.03 -0.03 0.00 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.07 0.03 0.10 0.00 0.09 -0.03 3 6 0.00 0.00 0.00 -0.03 0.05 -0.05 -0.05 -0.07 -0.05 4 6 0.00 0.00 0.00 -0.01 -0.11 0.02 0.05 -0.06 0.09 5 6 0.00 0.00 0.00 0.06 0.02 0.08 0.00 0.07 -0.03 6 6 0.00 -0.01 0.00 0.00 0.10 -0.04 -0.04 -0.09 -0.04 7 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 0.04 -0.04 0.07 8 1 0.00 0.00 0.00 -0.09 0.09 -0.16 -0.06 0.28 -0.18 9 1 0.01 0.02 0.01 -0.13 -0.26 -0.12 0.10 0.34 0.04 10 1 0.01 0.01 0.01 -0.29 -0.09 -0.40 0.02 0.09 0.00 11 1 0.00 0.00 0.00 -0.12 0.20 -0.24 -0.07 0.29 -0.19 12 1 0.01 0.01 0.00 -0.09 -0.11 -0.10 0.09 0.34 0.03 13 6 0.06 -0.04 -0.09 0.04 -0.03 -0.05 0.07 0.04 0.03 14 6 -0.07 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.05 -0.06 15 6 0.07 0.05 0.03 0.05 0.03 0.02 -0.09 -0.01 0.03 16 6 0.04 -0.03 -0.07 0.02 -0.02 -0.05 0.05 0.04 0.03 17 6 -0.08 -0.04 -0.02 -0.05 -0.02 -0.01 -0.02 -0.06 -0.08 18 6 0.03 0.04 0.05 0.02 0.03 0.03 -0.08 0.00 0.04 19 1 -0.11 0.02 0.08 -0.08 0.01 0.05 0.31 0.09 -0.03 20 1 0.10 0.18 0.21 0.05 0.10 0.12 0.19 0.18 0.16 21 1 -0.19 0.18 0.34 -0.12 0.11 0.21 0.09 0.02 -0.01 22 1 -0.24 -0.01 0.10 -0.17 -0.01 0.06 0.31 0.08 -0.04 23 1 0.03 0.11 0.14 0.01 0.06 0.08 0.18 0.17 0.15 24 6 -0.01 -0.07 0.09 0.00 0.04 -0.05 -0.01 0.01 0.00 25 6 0.05 -0.01 -0.05 -0.03 0.00 0.03 0.00 -0.01 0.01 26 6 -0.08 0.05 0.02 0.04 -0.03 -0.01 0.01 0.00 -0.01 27 6 -0.01 -0.06 0.07 0.00 0.03 -0.04 -0.01 0.00 0.00 28 6 0.08 -0.05 -0.03 -0.04 0.02 0.02 0.00 -0.01 0.00 29 6 -0.05 0.06 -0.01 0.03 -0.03 0.00 0.01 0.00 -0.01 30 1 0.11 0.03 -0.14 -0.06 -0.01 0.08 -0.03 0.01 0.03 31 1 -0.15 0.22 -0.10 0.07 -0.11 0.05 -0.02 0.02 0.00 32 1 0.06 0.27 -0.36 -0.03 -0.14 0.19 -0.01 0.00 0.01 33 1 0.20 0.01 -0.21 -0.12 0.00 0.12 -0.03 0.01 0.02 34 1 -0.05 0.12 -0.08 0.02 -0.05 0.05 -0.02 0.02 0.00 35 1 0.28 -0.04 0.00 0.04 0.28 0.00 -0.02 -0.05 0.00 76 77 78 E A A Frequencies -- 1530.3192 1531.3838 1618.9449 Red. masses -- 2.1304 2.1589 5.3118 Frc consts -- 2.9395 2.9830 8.2026 IR Inten -- 21.1309 0.8318 3.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 2 6 0.00 0.04 -0.02 0.00 -0.07 0.02 -0.09 -0.02 -0.13 3 6 -0.02 -0.04 -0.02 0.03 0.05 0.03 0.06 0.07 0.07 4 6 0.02 -0.02 0.04 -0.03 0.05 -0.07 -0.07 0.02 -0.10 5 6 0.00 0.03 -0.01 0.00 -0.06 0.02 0.12 0.04 0.17 6 6 -0.02 -0.04 -0.02 0.04 0.07 0.03 -0.07 -0.06 -0.09 7 6 0.02 -0.01 0.03 -0.03 0.03 -0.05 0.06 -0.04 0.10 8 1 -0.03 0.12 -0.07 0.05 -0.21 0.13 -0.01 0.18 -0.08 9 1 0.05 0.16 0.02 -0.08 -0.27 -0.03 -0.01 0.13 -0.06 10 1 0.02 0.05 0.01 -0.01 -0.07 0.01 -0.17 -0.06 -0.24 11 1 -0.03 0.13 -0.08 0.06 -0.23 0.15 -0.02 -0.14 0.01 12 1 0.04 0.16 0.02 -0.07 -0.26 -0.02 -0.02 -0.17 0.02 13 6 -0.05 -0.03 -0.01 0.06 0.04 0.02 0.06 -0.07 -0.13 14 6 0.01 0.03 0.04 -0.01 -0.04 -0.05 0.01 0.07 0.10 15 6 0.06 0.00 -0.02 -0.08 -0.01 0.03 0.08 -0.03 -0.09 16 6 -0.04 -0.02 -0.02 0.05 0.03 0.02 -0.09 0.09 0.17 17 6 0.02 0.04 0.05 -0.03 -0.05 -0.07 0.02 -0.07 -0.10 18 6 0.05 0.00 -0.03 -0.06 0.00 0.03 -0.09 0.02 0.07 19 1 -0.21 -0.06 0.01 0.26 0.07 -0.02 0.16 0.07 0.02 20 1 -0.14 -0.13 -0.12 0.17 0.16 0.15 0.13 0.05 0.01 21 1 -0.05 -0.02 0.00 0.07 0.03 0.01 0.14 -0.12 -0.24 22 1 -0.21 -0.05 0.02 0.27 0.07 -0.03 -0.11 -0.08 -0.06 23 1 -0.13 -0.12 -0.12 0.16 0.15 0.13 -0.15 -0.10 -0.08 24 6 -0.09 0.05 0.03 -0.06 0.04 0.02 0.03 0.09 -0.13 25 6 0.04 -0.08 0.05 0.03 -0.06 0.03 0.03 -0.09 0.07 26 6 0.08 0.01 -0.09 0.06 0.01 -0.07 0.05 0.05 -0.10 27 6 -0.07 0.03 0.03 -0.05 0.03 0.02 -0.03 -0.12 0.17 28 6 0.06 -0.09 0.04 0.05 -0.07 0.03 -0.01 0.09 -0.09 29 6 0.06 0.02 -0.08 0.04 0.01 -0.05 -0.07 -0.03 0.10 30 1 -0.29 0.09 0.19 -0.21 0.06 0.13 0.17 -0.08 -0.08 31 1 -0.27 0.28 -0.04 -0.19 0.20 -0.03 0.12 -0.06 -0.06 32 1 -0.08 0.07 -0.01 -0.06 0.05 0.01 0.04 0.18 -0.24 33 1 -0.31 0.09 0.20 -0.22 0.06 0.15 -0.11 0.09 0.01 34 1 -0.28 0.27 -0.03 -0.19 0.19 -0.02 -0.14 0.10 0.02 35 1 0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 79 80 81 E E E Frequencies -- 1622.7377 1622.7379 1638.2187 Red. masses -- 5.2415 5.2415 5.3202 Frc consts -- 8.1321 8.1321 8.4125 IR Inten -- 0.5373 0.5360 14.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.03 0.01 0.00 0.00 0.02 0.00 2 6 -0.11 -0.03 -0.15 0.08 0.02 0.11 0.01 -0.15 0.05 3 6 0.07 0.09 0.08 -0.05 -0.06 -0.06 0.04 0.23 -0.01 4 6 -0.07 0.00 -0.11 0.05 -0.01 0.08 0.03 -0.21 0.10 5 6 0.13 0.05 0.18 -0.10 -0.03 -0.13 0.00 0.11 -0.03 6 6 -0.08 -0.08 -0.10 0.06 0.05 0.07 -0.04 -0.21 0.01 7 6 0.07 -0.03 0.11 -0.05 0.03 -0.09 -0.03 0.21 -0.11 8 1 -0.01 0.19 -0.06 0.01 -0.15 0.06 0.11 -0.21 0.23 9 1 0.00 0.18 -0.06 0.01 -0.12 0.05 0.11 0.22 0.10 10 1 -0.19 -0.05 -0.26 0.14 0.04 0.19 0.01 0.12 -0.03 11 1 -0.03 -0.14 0.00 0.02 0.11 -0.01 -0.11 0.17 -0.21 12 1 -0.03 -0.20 0.02 0.01 0.13 -0.02 -0.13 -0.27 -0.11 13 6 0.01 -0.01 -0.02 0.10 -0.10 -0.19 -0.09 -0.05 -0.03 14 6 0.01 0.02 0.02 -0.01 0.10 0.14 0.11 0.09 0.07 15 6 0.01 -0.01 -0.01 0.14 -0.04 -0.12 -0.14 -0.05 0.00 16 6 -0.01 0.01 0.03 -0.14 0.11 0.23 0.07 0.03 0.01 17 6 0.00 -0.01 -0.02 0.04 -0.08 -0.13 -0.11 -0.08 -0.07 18 6 -0.01 0.01 0.01 -0.14 0.02 0.09 0.16 0.06 0.01 19 1 0.01 0.01 0.01 0.22 0.09 0.03 -0.21 -0.02 0.08 20 1 0.02 0.01 0.01 0.17 0.06 0.00 0.06 0.12 0.15 21 1 0.02 -0.02 -0.03 0.17 -0.17 -0.32 0.07 0.04 0.03 22 1 -0.01 -0.01 -0.01 -0.18 -0.11 -0.07 0.18 0.01 -0.06 23 1 -0.03 -0.02 -0.02 -0.21 -0.13 -0.09 -0.08 -0.13 -0.15 24 6 -0.03 -0.12 0.17 -0.01 -0.06 0.07 0.04 -0.02 -0.02 25 6 -0.04 0.11 -0.09 -0.03 0.06 -0.04 -0.05 0.04 0.01 26 6 -0.05 -0.06 0.13 -0.02 -0.03 0.05 0.06 -0.02 -0.04 27 6 0.03 0.16 -0.21 0.01 0.07 -0.09 -0.03 0.01 0.02 28 6 0.03 -0.12 0.11 0.02 -0.06 0.05 0.05 -0.04 -0.01 29 6 0.08 0.05 -0.13 0.03 0.02 -0.05 -0.06 0.02 0.04 30 1 -0.21 0.11 0.08 -0.08 0.05 0.02 0.08 -0.01 -0.08 31 1 -0.17 0.09 0.07 -0.08 0.05 0.03 -0.04 0.06 -0.03 32 1 -0.05 -0.21 0.30 -0.03 -0.09 0.13 -0.03 0.03 0.00 33 1 0.13 -0.11 -0.01 0.05 -0.05 0.01 -0.07 0.00 0.07 34 1 0.17 -0.12 -0.03 0.08 -0.07 -0.01 0.05 -0.07 0.04 35 1 0.14 -0.19 0.00 0.19 0.14 0.00 -0.02 0.05 0.00 82 83 84 E A A Frequencies -- 1638.2189 1644.2399 3019.6530 Red. masses -- 5.3202 5.3809 1.0826 Frc consts -- 8.4125 8.5711 5.8161 IR Inten -- 14.1853 0.0014 7.9386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.08 2 6 0.00 -0.03 0.00 0.00 0.12 -0.03 0.00 0.00 0.00 3 6 0.01 0.06 0.00 -0.03 -0.18 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.02 -0.01 0.14 -0.07 0.00 0.00 0.00 5 6 0.01 0.03 0.00 -0.01 -0.08 0.01 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.03 0.15 0.00 0.00 0.00 0.00 7 6 0.00 0.04 -0.02 0.02 -0.15 0.08 0.00 0.00 0.00 8 1 0.03 -0.03 0.04 -0.08 0.14 -0.16 0.00 0.00 0.00 9 1 0.02 0.06 0.02 -0.08 -0.16 -0.07 0.00 0.00 0.00 10 1 -0.01 0.02 -0.02 0.01 -0.08 0.04 0.00 0.00 0.00 11 1 -0.02 0.03 -0.05 0.08 -0.11 0.15 0.00 0.00 0.00 12 1 -0.03 -0.07 -0.02 0.10 0.22 0.08 0.01 -0.01 0.01 13 6 0.09 0.06 0.04 -0.11 -0.06 -0.03 0.00 0.00 0.00 14 6 -0.12 -0.10 -0.09 0.12 0.09 0.08 0.00 0.00 0.00 15 6 0.15 0.06 0.01 -0.15 -0.05 0.00 0.00 0.00 0.00 16 6 -0.07 -0.04 -0.03 0.07 0.03 0.01 0.00 0.00 0.00 17 6 0.12 0.10 0.08 -0.12 -0.08 -0.07 0.00 0.00 0.00 18 6 -0.16 -0.06 -0.01 0.17 0.06 0.00 0.00 0.00 0.00 19 1 0.22 0.02 -0.09 -0.24 -0.02 0.08 0.00 0.01 0.01 20 1 -0.08 -0.14 -0.16 0.06 0.12 0.15 0.00 0.00 0.00 21 1 -0.08 -0.04 -0.02 0.07 0.05 0.04 0.00 0.00 0.00 22 1 -0.19 -0.01 0.07 0.18 0.01 -0.07 0.00 0.00 0.00 23 1 0.10 0.16 0.18 -0.08 -0.14 -0.16 0.00 0.00 0.00 24 6 0.13 -0.07 -0.05 0.10 -0.06 -0.03 0.00 0.00 0.00 25 6 -0.18 0.15 0.01 -0.13 0.12 0.00 0.00 0.00 0.00 26 6 0.19 -0.08 -0.10 0.13 -0.06 -0.07 0.00 0.00 0.00 27 6 -0.09 0.06 0.03 -0.06 0.05 0.01 0.00 0.00 0.00 28 6 0.16 -0.14 -0.01 0.12 -0.10 0.00 0.00 0.00 0.00 29 6 -0.19 0.07 0.11 -0.14 0.06 0.08 0.00 0.00 0.00 30 1 0.23 0.00 -0.22 0.17 0.00 -0.16 0.00 0.00 0.00 31 1 -0.14 0.21 -0.09 -0.10 0.15 -0.07 0.00 0.00 0.00 32 1 -0.10 0.06 0.04 -0.07 0.04 0.04 0.00 0.00 0.00 33 1 -0.20 -0.01 0.21 -0.13 -0.01 0.15 0.00 0.00 0.00 34 1 0.17 -0.24 0.11 0.14 -0.19 0.08 -0.01 0.00 0.01 35 1 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 85 86 87 E E A Frequencies -- 3151.9135 3151.9135 3152.1931 Red. masses -- 1.0867 1.0867 1.0867 Frc consts -- 6.3608 6.3608 6.3618 IR Inten -- 5.5074 5.5054 5.2263 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 0.01 -0.01 0.02 0.03 -0.02 0.04 -0.02 0.01 -0.03 4 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.02 0.02 0.02 -0.02 -0.02 -0.02 9 1 -0.03 0.02 -0.05 -0.06 0.04 -0.09 0.05 -0.03 0.08 10 1 0.00 -0.08 0.02 -0.01 -0.16 0.04 0.00 0.13 -0.03 11 1 0.09 0.11 0.10 0.17 0.21 0.19 -0.14 -0.17 -0.15 12 1 -0.15 0.10 -0.25 -0.30 0.19 -0.50 0.23 -0.15 0.39 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.01 18 6 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.03 19 1 0.02 0.40 0.56 0.00 0.03 0.04 0.01 0.28 0.39 20 1 0.30 -0.05 -0.21 0.02 0.00 -0.01 0.22 -0.03 -0.15 21 1 -0.15 -0.08 -0.04 -0.01 -0.01 0.00 -0.11 -0.06 -0.03 22 1 0.00 0.08 0.11 0.00 0.00 0.01 0.00 0.05 0.08 23 1 0.03 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.01 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 -0.01 0.03 0.02 0.01 -0.04 0.02 0.01 -0.03 26 6 0.00 0.01 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.01 27 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 -0.02 0.01 -0.01 0.03 -0.02 -0.01 0.02 -0.02 31 1 0.04 0.02 -0.06 -0.06 -0.03 0.09 -0.05 -0.02 0.08 32 1 -0.08 0.05 0.02 0.12 -0.08 -0.04 0.11 -0.07 -0.03 33 1 0.06 -0.16 0.12 -0.09 0.24 -0.18 -0.08 0.20 -0.15 34 1 0.20 0.10 -0.31 -0.29 -0.15 0.46 -0.25 -0.13 0.39 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 88 89 90 E E A Frequencies -- 3160.8467 3160.8467 3161.0603 Red. masses -- 1.0867 1.0867 1.0868 Frc consts -- 6.3967 6.3967 6.3983 IR Inten -- 0.0845 0.0849 0.0008 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 0.01 -0.01 0.02 -0.01 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 0.02 -0.01 6 6 0.00 0.00 0.01 -0.02 0.02 -0.04 0.02 -0.01 0.03 7 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 8 1 0.03 0.03 0.03 -0.13 -0.15 -0.13 0.09 0.10 0.09 9 1 -0.06 0.04 -0.10 0.27 -0.18 0.45 -0.20 0.13 -0.33 10 1 0.00 -0.08 0.02 0.01 0.40 -0.10 -0.01 -0.29 0.08 11 1 0.01 0.02 0.01 -0.06 -0.07 -0.06 0.04 0.05 0.04 12 1 0.03 -0.02 0.05 -0.14 0.09 -0.24 0.10 -0.07 0.17 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 15 6 0.00 -0.03 -0.04 0.00 0.01 0.01 0.00 0.02 0.03 16 6 0.03 0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 19 1 -0.01 -0.16 -0.23 0.00 0.05 0.08 0.01 0.12 0.17 20 1 0.09 -0.01 -0.06 -0.03 0.00 0.02 -0.06 0.01 0.04 21 1 -0.34 -0.18 -0.10 0.11 0.06 0.03 0.26 0.14 0.08 22 1 0.02 0.32 0.44 -0.01 -0.10 -0.14 -0.01 -0.23 -0.33 23 1 0.19 -0.03 -0.13 -0.06 0.01 0.04 -0.14 0.02 0.09 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.02 26 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 27 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 28 6 -0.02 -0.01 0.03 -0.02 -0.01 0.03 -0.02 -0.01 0.03 29 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 30 1 0.05 -0.14 0.10 0.05 -0.13 0.09 0.05 -0.13 0.09 31 1 0.22 0.11 -0.34 0.20 0.10 -0.31 0.21 0.11 -0.33 32 1 -0.26 0.16 0.08 -0.23 0.14 0.07 -0.25 0.15 0.08 33 1 0.03 -0.07 0.05 0.02 -0.06 0.04 0.02 -0.06 0.04 34 1 -0.11 -0.06 0.18 -0.10 -0.05 0.16 -0.11 -0.06 0.17 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 91 92 93 E E A Frequencies -- 3170.6887 3170.6887 3170.8436 Red. masses -- 1.0908 1.0908 1.0909 Frc consts -- 6.4613 6.4613 6.4623 IR Inten -- 7.9828 7.9840 33.8449 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 -0.01 0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 4 6 -0.02 -0.03 -0.02 0.01 0.01 0.01 0.02 0.02 0.02 5 6 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 -0.02 0.01 -0.03 0.00 0.00 0.01 0.01 -0.01 0.02 7 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 -0.14 -0.17 -0.15 0.04 0.05 0.05 0.10 0.12 0.11 9 1 0.17 -0.11 0.29 -0.05 0.03 -0.08 -0.13 0.08 -0.22 10 1 -0.01 -0.30 0.08 0.00 0.09 -0.02 0.01 0.22 -0.05 11 1 0.25 0.32 0.28 -0.07 -0.09 -0.08 -0.19 -0.23 -0.21 12 1 0.13 -0.08 0.22 -0.04 0.03 -0.06 -0.10 0.06 -0.16 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 15 6 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.01 0.02 16 6 0.02 0.01 0.00 0.02 0.01 0.00 0.02 0.01 0.00 17 6 -0.03 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 0.02 18 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 1 -0.01 -0.12 -0.16 -0.01 -0.11 -0.15 -0.01 -0.12 -0.16 20 1 0.30 -0.05 -0.21 0.29 -0.04 -0.20 0.30 -0.04 -0.21 21 1 -0.20 -0.11 -0.06 -0.19 -0.10 -0.05 -0.20 -0.10 -0.05 22 1 -0.01 -0.15 -0.22 -0.01 -0.15 -0.21 -0.01 -0.15 -0.22 23 1 -0.17 0.03 0.12 -0.16 0.03 0.11 -0.16 0.03 0.11 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 0.01 0.01 -0.02 -0.01 0.00 0.01 26 6 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.01 -0.02 0.02 27 6 -0.01 0.00 0.00 0.02 -0.02 -0.01 -0.02 0.01 0.00 28 6 0.00 0.00 0.01 0.02 0.01 -0.03 -0.01 -0.01 0.02 29 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 30 1 0.02 -0.05 0.04 -0.08 0.21 -0.15 0.05 -0.15 0.11 31 1 0.05 0.02 -0.07 -0.18 -0.10 0.29 0.14 0.07 -0.22 32 1 0.06 -0.04 -0.02 -0.26 0.16 0.08 0.19 -0.12 -0.05 33 1 -0.04 0.09 -0.07 0.15 -0.38 0.28 -0.11 0.28 -0.21 34 1 0.03 0.02 -0.05 -0.14 -0.07 0.22 0.10 0.05 -0.16 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 94 95 96 E E A Frequencies -- 3180.4285 3180.4285 3180.8334 Red. masses -- 1.0926 1.0926 1.0926 Frc consts -- 6.5117 6.5117 6.5134 IR Inten -- 23.0267 23.0372 11.8144 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.02 0.01 5 6 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.03 0.03 -0.01 -0.01 -0.01 0.02 0.02 0.02 8 1 -0.28 -0.33 -0.29 0.13 0.16 0.14 -0.22 -0.26 -0.23 9 1 -0.05 0.04 -0.08 0.02 -0.02 0.04 -0.03 0.02 -0.05 10 1 -0.01 -0.33 0.09 0.00 0.16 -0.04 -0.01 -0.26 0.07 11 1 -0.18 -0.23 -0.20 0.09 0.11 0.10 -0.14 -0.18 -0.16 12 1 -0.06 0.04 -0.10 0.03 -0.02 0.05 -0.05 0.03 -0.08 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.03 0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 17 6 0.00 0.00 0.00 -0.03 0.00 0.02 -0.02 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 19 1 0.00 0.00 0.01 -0.01 -0.08 -0.11 0.00 -0.06 -0.08 20 1 -0.02 0.00 0.02 0.32 -0.05 -0.23 0.23 -0.04 -0.16 21 1 -0.02 -0.01 -0.01 0.32 0.17 0.10 0.23 0.13 0.07 22 1 0.00 0.00 0.01 -0.01 -0.07 -0.09 0.00 -0.04 -0.05 23 1 -0.03 0.01 0.02 0.47 -0.08 -0.32 0.33 -0.06 -0.23 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 26 6 -0.01 0.02 -0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 27 6 -0.02 0.01 0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 28 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.03 -0.02 -0.01 0.02 -0.02 0.01 -0.03 0.02 30 1 0.14 -0.37 0.27 0.09 -0.25 0.18 -0.11 0.32 -0.23 31 1 -0.05 -0.02 0.08 -0.03 -0.02 0.05 0.04 0.02 -0.05 32 1 0.26 -0.16 -0.08 0.17 -0.11 -0.05 -0.22 0.14 0.07 33 1 0.10 -0.25 0.19 0.07 -0.17 0.13 -0.08 0.22 -0.16 34 1 -0.06 -0.03 0.09 -0.04 -0.02 0.06 0.05 0.02 -0.08 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 E E A Frequencies -- 3187.0516 3187.0517 3187.4783 Red. masses -- 1.0967 1.0967 1.0966 Frc consts -- 6.5633 6.5633 6.5645 IR Inten -- 16.9520 16.9472 5.8616 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 5 6 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 6 6 0.02 -0.01 0.03 0.00 0.00 0.01 0.01 -0.01 0.02 7 6 0.02 0.03 0.02 0.00 0.00 0.00 0.01 0.02 0.02 8 1 -0.23 -0.27 -0.24 -0.04 -0.05 -0.04 -0.17 -0.20 -0.18 9 1 -0.20 0.13 -0.33 -0.04 0.02 -0.06 -0.14 0.09 -0.24 10 1 0.01 0.43 -0.11 0.00 0.08 -0.02 0.01 0.30 -0.08 11 1 0.15 0.18 0.17 0.03 0.03 0.03 0.11 0.13 0.12 12 1 0.04 -0.03 0.07 0.01 -0.01 0.01 0.03 -0.02 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.03 0.00 -0.02 -0.02 0.00 0.02 15 6 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.02 0.02 16 6 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.02 0.01 0.01 17 6 -0.01 0.00 0.01 -0.02 0.00 0.02 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 -0.02 -0.03 0.00 -0.05 -0.07 0.00 0.04 0.05 20 1 0.08 -0.01 -0.06 0.22 -0.04 -0.16 -0.17 0.03 0.12 21 1 0.13 0.07 0.04 0.36 0.19 0.11 -0.27 -0.14 -0.08 22 1 0.00 0.08 0.11 0.01 0.23 0.32 -0.01 -0.17 -0.24 23 1 -0.12 0.02 0.08 -0.34 0.06 0.23 0.26 -0.05 -0.18 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 -0.01 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 27 6 0.02 -0.01 -0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 28 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.02 29 6 -0.01 0.02 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.02 30 1 0.08 -0.22 0.16 -0.10 0.26 -0.19 -0.09 0.25 -0.18 31 1 -0.14 -0.07 0.22 0.16 0.08 -0.26 0.15 0.08 -0.24 32 1 -0.24 0.15 0.07 0.28 -0.18 -0.09 0.26 -0.16 -0.08 33 1 -0.06 0.15 -0.11 0.07 -0.17 0.13 0.06 -0.16 0.12 34 1 0.03 0.02 -0.05 -0.04 -0.02 0.06 -0.03 -0.02 0.05 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 244.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4669.599124669.599127971.14254 X 0.94502 0.32700 0.00000 Y -0.32700 0.94502 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01855 0.01855 0.01087 Rotational constants (GHZ): 0.38649 0.38649 0.22641 Zero-point vibrational energy 760391.8 (Joules/Mol) 181.73800 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.98 40.98 58.43 90.70 90.71 (Kelvin) 129.51 305.23 336.17 336.17 386.98 429.74 429.74 596.23 596.23 600.72 689.03 726.70 726.70 894.54 894.54 915.29 919.87 919.87 974.20 1027.53 1027.53 1029.20 1072.42 1108.17 1108.17 1195.79 1230.80 1230.80 1235.08 1258.95 1258.96 1347.38 1347.38 1347.56 1412.90 1412.90 1414.92 1437.58 1437.58 1438.72 1468.66 1470.52 1470.52 1512.50 1514.34 1514.34 1585.54 1585.54 1592.88 1699.04 1701.11 1701.98 1701.98 1730.91 1730.91 1737.83 1737.83 1738.27 1832.92 1832.93 1891.75 1933.70 1933.70 1959.79 1977.08 1977.09 2132.21 2141.33 2141.33 2201.78 2201.79 2203.32 2329.30 2334.75 2334.75 2357.03 2357.03 2365.69 4344.60 4534.89 4534.89 4535.30 4547.75 4547.75 4548.06 4561.91 4561.91 4562.13 4575.92 4575.92 4576.50 4585.45 4585.45 4586.06 Zero-point correction= 0.289618 (Hartree/Particle) Thermal correction to Energy= 0.304591 Thermal correction to Enthalpy= 0.305535 Thermal correction to Gibbs Free Energy= 0.246004 Sum of electronic and zero-point Energies= -733.574346 Sum of electronic and thermal Energies= -733.559372 Sum of electronic and thermal Enthalpies= -733.558428 Sum of electronic and thermal Free Energies= -733.617959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 191.134 60.198 125.294 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.378 Rotational 0.889 2.981 31.335 Vibrational 189.356 54.236 51.580 Vibration 1 0.593 1.984 5.933 Vibration 2 0.593 1.984 5.932 Vibration 3 0.594 1.981 5.229 Vibration 4 0.597 1.972 4.360 Vibration 5 0.597 1.972 4.359 Vibration 6 0.602 1.956 3.660 Vibration 7 0.643 1.822 2.025 Vibration 8 0.654 1.789 1.851 Vibration 9 0.654 1.789 1.851 Vibration 10 0.673 1.730 1.603 Vibration 11 0.692 1.676 1.424 Vibration 12 0.692 1.676 1.424 Vibration 13 0.778 1.439 0.911 Vibration 14 0.778 1.439 0.911 Vibration 15 0.781 1.432 0.900 Vibration 16 0.835 1.297 0.713 Vibration 17 0.860 1.239 0.646 Vibration 18 0.860 1.239 0.646 Q Log10(Q) Ln(Q) Total Bot 0.701639-113 -113.153886 -260.546451 Total V=0 0.115035D+21 20.060832 46.191772 Vib (Bot) 0.297492-127 -127.526525 -293.640676 Vib (Bot) 1 0.727064D+01 0.861573 1.983845 Vib (Bot) 2 0.726953D+01 0.861506 1.983691 Vib (Bot) 3 0.509494D+01 0.707139 1.628248 Vib (Bot) 4 0.327442D+01 0.515134 1.186140 Vib (Bot) 5 0.327415D+01 0.515098 1.186058 Vib (Bot) 6 0.228409D+01 0.358713 0.825966 Vib (Bot) 7 0.935428D+00 -0.028990 -0.066751 Vib (Bot) 8 0.841615D+00 -0.074886 -0.172433 Vib (Bot) 9 0.841614D+00 -0.074887 -0.172434 Vib (Bot) 10 0.718911D+00 -0.143325 -0.330018 Vib (Bot) 11 0.637187D+00 -0.195733 -0.450693 Vib (Bot) 12 0.637186D+00 -0.195734 -0.450694 Vib (Bot) 13 0.425524D+00 -0.371076 -0.854434 Vib (Bot) 14 0.425524D+00 -0.371076 -0.854434 Vib (Bot) 15 0.421348D+00 -0.375359 -0.864296 Vib (Bot) 16 0.349562D+00 -0.456475 -1.051073 Vib (Bot) 17 0.323931D+00 -0.489547 -1.127225 Vib (Bot) 18 0.323930D+00 -0.489549 -1.127229 Vib (V=0) 0.487745D+06 5.688193 13.097548 Vib (V=0) 1 0.778782D+01 0.891416 2.052561 Vib (V=0) 2 0.778670D+01 0.891353 2.052417 Vib (V=0) 3 0.561941D+01 0.749691 1.726227 Vib (V=0) 4 0.381237D+01 0.581195 1.338251 Vib (V=0) 5 0.381211D+01 0.581165 1.338182 Vib (V=0) 6 0.283817D+01 0.453039 1.043161 Vib (V=0) 7 0.156067D+01 0.193312 0.445117 Vib (V=0) 8 0.147894D+01 0.169949 0.391323 Vib (V=0) 9 0.147894D+01 0.169949 0.391322 Vib (V=0) 10 0.137569D+01 0.138521 0.318955 Vib (V=0) 11 0.130994D+01 0.117252 0.269983 Vib (V=0) 12 0.130994D+01 0.117252 0.269983 Vib (V=0) 13 0.115656D+01 0.063168 0.145450 Vib (V=0) 14 0.115656D+01 0.063168 0.145450 Vib (V=0) 15 0.115386D+01 0.062153 0.143114 Vib (V=0) 16 0.111008D+01 0.045353 0.104429 Vib (V=0) 17 0.109576D+01 0.039716 0.091449 Vib (V=0) 18 0.109576D+01 0.039716 0.091448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.149925D+09 8.175874 18.825646 Rotational 0.157313D+07 6.196765 14.268579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000646 -0.000000547 -0.000000260 2 6 0.000022979 -0.000011122 -0.000004758 3 6 -0.000011748 0.000008856 -0.000015379 4 6 -0.000003779 0.000012422 0.000020217 5 6 0.000029053 0.000000962 -0.000001873 6 6 -0.000006438 0.000001734 -0.000025202 7 6 -0.000011525 0.000014385 0.000029123 8 1 0.000004623 -0.000001028 0.000000809 9 1 0.000007358 0.000005273 0.000004771 10 1 0.000005340 0.000011874 -0.000000225 11 1 0.000004739 0.000005350 -0.000004513 12 1 0.000001718 0.000002240 -0.000003322 13 6 0.000015641 -0.000020453 -0.000003377 14 6 -0.000034443 0.000001250 -0.000000267 15 6 0.000018909 0.000015199 0.000009542 16 6 0.000009891 -0.000026274 0.000007770 17 6 -0.000023675 -0.000002884 0.000002917 18 6 0.000005908 0.000017106 0.000011199 19 1 0.000002411 -0.000000239 0.000003623 20 1 0.000003022 -0.000002396 0.000007521 21 1 -0.000003221 -0.000004032 0.000011955 22 1 -0.000004107 -0.000008184 0.000004567 23 1 0.000001125 -0.000004665 -0.000000242 24 6 0.000016202 -0.000014797 -0.000013890 25 6 -0.000015036 -0.000008304 0.000012566 26 6 -0.000008364 0.000020757 -0.000008746 27 6 0.000007399 -0.000013886 -0.000024514 28 6 -0.000008923 -0.000019934 0.000014235 29 6 -0.000010605 0.000032217 -0.000006129 30 1 0.000002513 -0.000001294 -0.000003885 31 1 -0.000001683 0.000001585 -0.000009968 32 1 -0.000009492 -0.000001605 -0.000008768 33 1 -0.000004521 -0.000005695 -0.000004310 34 1 -0.000002278 -0.000003566 -0.000001045 35 1 0.000000359 -0.000000304 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034443 RMS 0.000011722 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016459 RMS 0.000004592 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 --- 0.00146 0.00146 0.00325 0.01598 0.01605 Eigenvalues --- 0.01605 0.01690 0.01690 0.01704 0.01721 Eigenvalues --- 0.01739 0.01739 0.02084 0.02084 0.02096 Eigenvalues --- 0.02327 0.02327 0.02352 0.02432 0.02432 Eigenvalues --- 0.02448 0.02606 0.02606 0.02615 0.02829 Eigenvalues --- 0.02829 0.02833 0.02905 0.02909 0.02909 Eigenvalues --- 0.05402 0.05919 0.05919 0.10898 0.10898 Eigenvalues --- 0.10906 0.11486 0.11486 0.11515 0.11945 Eigenvalues --- 0.11945 0.11981 0.12349 0.12349 0.12356 Eigenvalues --- 0.12797 0.12800 0.12800 0.17344 0.17344 Eigenvalues --- 0.18782 0.18782 0.19297 0.19588 0.19594 Eigenvalues --- 0.19594 0.19657 0.19657 0.19755 0.21657 Eigenvalues --- 0.22056 0.22058 0.28127 0.28127 0.28247 Eigenvalues --- 0.28925 0.28925 0.30646 0.32917 0.35114 Eigenvalues --- 0.35114 0.35133 0.35429 0.35429 0.35441 Eigenvalues --- 0.35454 0.35454 0.35470 0.35702 0.35702 Eigenvalues --- 0.35704 0.36029 0.36029 0.36074 0.40911 Eigenvalues --- 0.40911 0.40962 0.41230 0.41230 0.41502 Eigenvalues --- 0.45853 0.45853 0.45923 0.46027 0.46027 Eigenvalues --- 0.46057 0.50306 0.50306 0.50386 Angle between quadratic step and forces= 58.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012093 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.80D-07 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88993 0.00000 0.00000 0.00001 0.00001 2.88993 R2 2.88993 0.00000 0.00000 0.00001 0.00001 2.88993 R3 2.88993 0.00000 0.00000 0.00001 0.00001 2.88993 R4 2.06871 0.00000 0.00000 0.00000 0.00000 2.06871 R5 2.64150 -0.00001 0.00000 -0.00005 -0.00005 2.64144 R6 2.63552 0.00002 0.00000 0.00006 0.00006 2.63558 R7 2.62510 0.00001 0.00000 0.00005 0.00005 2.62515 R8 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R9 2.63062 -0.00001 0.00000 -0.00006 -0.00006 2.63057 R10 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R11 2.62595 0.00001 0.00000 0.00005 0.00005 2.62601 R12 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R13 2.63243 -0.00002 0.00000 -0.00006 -0.00006 2.63236 R14 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R15 2.04674 0.00000 0.00000 -0.00001 -0.00001 2.04673 R16 2.63552 0.00002 0.00000 0.00006 0.00006 2.63558 R17 2.64150 -0.00001 0.00000 -0.00005 -0.00005 2.64144 R18 2.63243 -0.00002 0.00000 -0.00006 -0.00006 2.63236 R19 2.04674 0.00000 0.00000 -0.00001 -0.00001 2.04673 R20 2.62595 0.00001 0.00000 0.00005 0.00005 2.62601 R21 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R22 2.63062 -0.00001 0.00000 -0.00006 -0.00006 2.63057 R23 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R24 2.62510 0.00001 0.00000 0.00005 0.00005 2.62515 R25 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R26 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R27 2.64150 -0.00001 0.00000 -0.00005 -0.00005 2.64144 R28 2.63552 0.00002 0.00000 0.00006 0.00006 2.63558 R29 2.62510 0.00001 0.00000 0.00005 0.00005 2.62515 R30 2.05037 0.00000 0.00000 0.00000 0.00000 2.05037 R31 2.63062 -0.00001 0.00000 -0.00006 -0.00006 2.63057 R32 2.04815 0.00000 0.00000 0.00000 0.00000 2.04815 R33 2.62595 0.00001 0.00000 0.00005 0.00005 2.62601 R34 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R35 2.63243 -0.00002 0.00000 -0.00006 -0.00006 2.63236 R36 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R37 2.04674 0.00000 0.00000 -0.00001 -0.00001 2.04673 A1 1.97247 0.00000 0.00000 -0.00001 -0.00001 1.97246 A2 1.97247 0.00000 0.00000 -0.00001 -0.00001 1.97246 A3 1.84379 0.00000 0.00000 0.00002 0.00002 1.84380 A4 1.97247 0.00000 0.00000 -0.00001 -0.00001 1.97246 A5 1.84379 0.00000 0.00000 0.00002 0.00002 1.84380 A6 1.84379 0.00000 0.00000 0.00002 0.00002 1.84380 A7 2.07461 0.00000 0.00000 0.00000 0.00000 2.07462 A8 2.14418 0.00000 0.00000 0.00000 0.00000 2.14418 A9 2.06432 0.00000 0.00000 -0.00001 -0.00001 2.06431 A10 2.11397 0.00000 0.00000 0.00002 0.00002 2.11399 A11 2.08329 0.00000 0.00000 -0.00001 -0.00001 2.08328 A12 2.08593 0.00000 0.00000 -0.00001 -0.00001 2.08591 A13 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A14 2.09099 0.00000 0.00000 -0.00002 -0.00002 2.09098 A15 2.09659 0.00000 0.00000 0.00003 0.00003 2.09662 A16 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A17 2.09944 0.00000 0.00000 0.00003 0.00003 2.09947 A18 2.09996 0.00000 0.00000 -0.00003 -0.00003 2.09993 A19 2.10059 0.00000 0.00000 0.00002 0.00002 2.10061 A20 2.09555 0.00000 0.00000 -0.00005 -0.00005 2.09551 A21 2.08702 0.00000 0.00000 0.00003 0.00003 2.08705 A22 2.10811 0.00000 0.00000 -0.00001 -0.00001 2.10810 A23 2.09069 0.00000 0.00000 -0.00003 -0.00003 2.09066 A24 2.08433 0.00000 0.00000 0.00004 0.00004 2.08437 A25 2.14418 0.00000 0.00000 0.00000 0.00000 2.14418 A26 2.07461 0.00000 0.00000 0.00000 0.00000 2.07462 A27 2.06432 0.00000 0.00000 -0.00001 -0.00001 2.06431 A28 2.10811 0.00000 0.00000 -0.00001 -0.00001 2.10810 A29 2.09069 0.00000 0.00000 -0.00003 -0.00003 2.09066 A30 2.08433 0.00000 0.00000 0.00004 0.00004 2.08437 A31 2.10059 0.00000 0.00000 0.00002 0.00002 2.10061 A32 2.08702 0.00000 0.00000 0.00003 0.00003 2.08705 A33 2.09555 0.00000 0.00000 -0.00005 -0.00005 2.09551 A34 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A35 2.09996 0.00000 0.00000 -0.00003 -0.00003 2.09993 A36 2.09944 0.00000 0.00000 0.00003 0.00003 2.09947 A37 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A38 2.09659 0.00000 0.00000 0.00003 0.00003 2.09662 A39 2.09099 0.00000 0.00000 -0.00002 -0.00002 2.09098 A40 2.11397 0.00000 0.00000 0.00002 0.00002 2.11399 A41 2.08329 0.00000 0.00000 -0.00001 -0.00001 2.08328 A42 2.08593 0.00000 0.00000 -0.00001 -0.00001 2.08591 A43 2.07461 0.00000 0.00000 0.00000 0.00000 2.07462 A44 2.14418 0.00000 0.00000 0.00000 0.00000 2.14418 A45 2.06432 0.00000 0.00000 -0.00001 -0.00001 2.06431 A46 2.11397 0.00000 0.00000 0.00002 0.00002 2.11399 A47 2.08329 0.00000 0.00000 -0.00001 -0.00001 2.08328 A48 2.08593 0.00000 0.00000 -0.00001 -0.00001 2.08591 A49 2.09559 0.00000 0.00000 -0.00001 -0.00001 2.09558 A50 2.09099 0.00000 0.00000 -0.00002 -0.00002 2.09098 A51 2.09659 0.00000 0.00000 0.00003 0.00003 2.09662 A52 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A53 2.09944 0.00000 0.00000 0.00003 0.00003 2.09947 A54 2.09996 0.00000 0.00000 -0.00003 -0.00003 2.09993 A55 2.10059 0.00000 0.00000 0.00002 0.00002 2.10061 A56 2.09555 0.00000 0.00000 -0.00005 -0.00005 2.09551 A57 2.08702 0.00000 0.00000 0.00003 0.00003 2.08705 A58 2.10811 0.00000 0.00000 -0.00001 -0.00001 2.10810 A59 2.09069 0.00000 0.00000 -0.00003 -0.00003 2.09066 A60 2.08433 0.00000 0.00000 0.00004 0.00004 2.08437 D1 2.63107 0.00000 0.00000 0.00007 0.00007 2.63113 D2 -0.52402 0.00000 0.00000 -0.00008 -0.00008 -0.52410 D3 -1.38430 0.00000 0.00000 0.00002 0.00002 -1.38428 D4 1.74380 0.00000 0.00000 -0.00013 -0.00013 1.74367 D5 0.62338 0.00000 0.00000 0.00004 0.00004 0.62343 D6 -2.53170 0.00000 0.00000 -0.00010 -0.00010 -2.53181 D7 1.74380 0.00000 0.00000 -0.00013 -0.00013 1.74367 D8 -1.38430 0.00000 0.00000 0.00002 0.00002 -1.38428 D9 -0.52402 0.00000 0.00000 -0.00008 -0.00008 -0.52410 D10 2.63107 0.00000 0.00000 0.00007 0.00007 2.63113 D11 -2.53170 0.00000 0.00000 -0.00010 -0.00010 -2.53181 D12 0.62338 0.00000 0.00000 0.00004 0.00004 0.62343 D13 2.63107 0.00000 0.00000 0.00007 0.00007 2.63113 D14 -0.52402 0.00000 0.00000 -0.00008 -0.00008 -0.52410 D15 -1.38430 0.00000 0.00000 0.00002 0.00002 -1.38428 D16 1.74380 0.00000 0.00000 -0.00013 -0.00013 1.74367 D17 0.62338 0.00000 0.00000 0.00004 0.00004 0.62343 D18 -2.53170 0.00000 0.00000 -0.00010 -0.00010 -2.53181 D19 3.12399 0.00000 0.00000 -0.00014 -0.00014 3.12386 D20 -0.01501 0.00000 0.00000 -0.00015 -0.00015 -0.01516 D21 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00472 D22 3.13946 0.00000 0.00000 -0.00001 -0.00001 3.13944 D23 -3.12021 0.00000 0.00000 0.00010 0.00010 -3.12012 D24 0.03286 0.00000 0.00000 0.00018 0.00018 0.03304 D25 0.00796 0.00000 0.00000 -0.00005 -0.00005 0.00791 D26 -3.12215 0.00000 0.00000 0.00003 0.00003 -3.12212 D27 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D28 3.13692 0.00000 0.00000 -0.00003 -0.00003 3.13689 D29 3.13794 0.00000 0.00000 0.00004 0.00004 3.13798 D30 -0.00726 0.00000 0.00000 -0.00001 -0.00001 -0.00728 D31 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D32 3.13827 0.00000 0.00000 0.00006 0.00006 3.13833 D33 -3.13428 0.00000 0.00000 0.00005 0.00005 -3.13423 D34 0.00030 0.00000 0.00000 0.00011 0.00011 0.00041 D35 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D36 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D37 -3.13505 0.00000 0.00000 -0.00010 -0.00010 -3.13515 D38 -0.00032 0.00000 0.00000 -0.00006 -0.00006 -0.00037 D39 -0.00547 0.00000 0.00000 0.00007 0.00007 -0.00540 D40 3.12469 0.00000 0.00000 -0.00001 -0.00001 3.12468 D41 -3.14024 0.00000 0.00000 0.00003 0.00003 -3.14021 D42 -0.01008 0.00000 0.00000 -0.00005 -0.00005 -0.01014 D43 -3.12021 0.00000 0.00000 0.00010 0.00010 -3.12012 D44 0.03286 0.00000 0.00000 0.00018 0.00018 0.03304 D45 0.00796 0.00000 0.00000 -0.00005 -0.00005 0.00791 D46 -3.12215 0.00000 0.00000 0.00003 0.00003 -3.12212 D47 3.12399 0.00000 0.00000 -0.00014 -0.00014 3.12386 D48 -0.01501 0.00000 0.00000 -0.00015 -0.00015 -0.01516 D49 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00472 D50 3.13946 0.00000 0.00000 -0.00001 -0.00001 3.13944 D51 -0.00547 0.00000 0.00000 0.00007 0.00007 -0.00540 D52 -3.14024 0.00000 0.00000 0.00003 0.00003 -3.14021 D53 3.12469 0.00000 0.00000 -0.00001 -0.00001 3.12468 D54 -0.01008 0.00000 0.00000 -0.00005 -0.00005 -0.01014 D55 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D56 -3.13505 0.00000 0.00000 -0.00010 -0.00010 -3.13515 D57 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D58 -0.00032 0.00000 0.00000 -0.00006 -0.00006 -0.00037 D59 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D60 -3.13428 0.00000 0.00000 0.00005 0.00005 -3.13423 D61 3.13827 0.00000 0.00000 0.00006 0.00006 3.13833 D62 0.00030 0.00000 0.00000 0.00011 0.00011 0.00041 D63 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D64 3.13794 0.00000 0.00000 0.00004 0.00004 3.13798 D65 3.13692 0.00000 0.00000 -0.00003 -0.00003 3.13689 D66 -0.00726 0.00000 0.00000 -0.00001 -0.00001 -0.00728 D67 3.12399 0.00000 0.00000 -0.00014 -0.00014 3.12386 D68 -0.01501 0.00000 0.00000 -0.00015 -0.00015 -0.01516 D69 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00472 D70 3.13946 0.00000 0.00000 -0.00001 -0.00001 3.13944 D71 -3.12021 0.00000 0.00000 0.00010 0.00010 -3.12012 D72 0.03286 0.00000 0.00000 0.00018 0.00018 0.03304 D73 0.00796 0.00000 0.00000 -0.00005 -0.00005 0.00791 D74 -3.12215 0.00000 0.00000 0.00003 0.00003 -3.12212 D75 -0.00106 0.00000 0.00000 0.00002 0.00002 -0.00104 D76 3.13692 0.00000 0.00000 -0.00003 -0.00003 3.13689 D77 3.13794 0.00000 0.00000 0.00004 0.00004 3.13798 D78 -0.00726 0.00000 0.00000 -0.00001 -0.00001 -0.00728 D79 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D80 3.13827 0.00000 0.00000 0.00006 0.00006 3.13833 D81 -3.13428 0.00000 0.00000 0.00005 0.00005 -3.13423 D82 0.00030 0.00000 0.00000 0.00011 0.00011 0.00041 D83 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D84 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D85 -3.13505 0.00000 0.00000 -0.00010 -0.00010 -3.13515 D86 -0.00032 0.00000 0.00000 -0.00006 -0.00006 -0.00037 D87 -0.00547 0.00000 0.00000 0.00007 0.00007 -0.00540 D88 3.12469 0.00000 0.00000 -0.00001 -0.00001 3.12468 D89 -3.14024 0.00000 0.00000 0.00003 0.00003 -3.14021 D90 -0.01008 0.00000 0.00000 -0.00005 -0.00005 -0.01014 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.278249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5293 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5293 -DE/DX = 0.0 ! ! R3 R(1,24) 1.5293 -DE/DX = 0.0 ! ! R4 R(1,35) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3978 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3947 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3891 -DE/DX = 0.0 ! ! R8 R(3,12) 1.085 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3921 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0835 -DE/DX = 0.0 ! ! R13 R(6,7) 1.393 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0839 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0831 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3947 -DE/DX = 0.0 ! ! R17 R(13,18) 1.3978 -DE/DX = 0.0 ! ! R18 R(14,15) 1.393 -DE/DX = 0.0 ! ! R19 R(14,23) 1.0831 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3896 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0839 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3921 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0835 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3891 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0838 -DE/DX = 0.0 ! ! R26 R(18,19) 1.085 -DE/DX = 0.0 ! ! R27 R(24,25) 1.3978 -DE/DX = 0.0 ! ! R28 R(24,29) 1.3947 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3891 -DE/DX = 0.0 ! ! R30 R(25,34) 1.085 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3921 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0838 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3896 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0835 -DE/DX = 0.0 ! ! R35 R(28,29) 1.393 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0839 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0831 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.0144 -DE/DX = 0.0 ! ! A2 A(2,1,24) 113.0144 -DE/DX = 0.0 ! ! A3 A(2,1,35) 105.6413 -DE/DX = 0.0 ! ! A4 A(13,1,24) 113.0144 -DE/DX = 0.0 ! ! A5 A(13,1,35) 105.6413 -DE/DX = 0.0 ! ! A6 A(24,1,35) 105.6413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8665 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.8526 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2766 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1214 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.3637 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5147 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0686 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8052 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1259 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.3911 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.2888 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.3189 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.355 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0663 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5775 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.7858 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7876 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.4233 -DE/DX = 0.0 ! ! A25 A(1,13,14) 122.8526 -DE/DX = 0.0 ! ! A26 A(1,13,18) 118.8665 -DE/DX = 0.0 ! ! A27 A(14,13,18) 118.2766 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.7858 -DE/DX = 0.0 ! ! A29 A(13,14,23) 119.7876 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.4233 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.355 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.5775 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.0663 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.3911 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.3189 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.2888 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.0686 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1259 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.8052 -DE/DX = 0.0 ! ! A40 A(13,18,17) 121.1214 -DE/DX = 0.0 ! ! A41 A(13,18,19) 119.3637 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.5147 -DE/DX = 0.0 ! ! A43 A(1,24,25) 118.8665 -DE/DX = 0.0 ! ! A44 A(1,24,29) 122.8526 -DE/DX = 0.0 ! ! A45 A(25,24,29) 118.2766 -DE/DX = 0.0 ! ! A46 A(24,25,26) 121.1214 -DE/DX = 0.0 ! ! A47 A(24,25,34) 119.3637 -DE/DX = 0.0 ! ! A48 A(26,25,34) 119.5147 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.0686 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.8052 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.1259 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.3911 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.2888 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.3189 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.355 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.0663 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.5775 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.7858 -DE/DX = 0.0 ! ! A59 A(24,29,30) 119.7876 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.4233 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 150.749 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -30.0241 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) -79.3147 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) 99.9122 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 35.7172 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -145.056 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 99.9122 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -79.3147 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) -30.0241 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) 150.749 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) -145.056 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) 35.7172 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) 150.749 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) -30.0241 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) -79.3147 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) 99.9122 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) 35.7172 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) -145.056 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 178.9917 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -0.8599 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.2708 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) 179.8776 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) -178.7751 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) 1.8828 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.4561 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) -178.886 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -0.0606 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) 179.7325 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) 179.7907 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) -0.4162 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 0.2114 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) 179.8099 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) -179.581 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.0174 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -0.027 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) 179.5802 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) -179.6253 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.0181 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.3132 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 179.0313 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) -179.9222 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) -0.5778 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) -178.7751 -DE/DX = 0.0 ! ! D44 D(1,13,14,23) 1.8828 -DE/DX = 0.0 ! ! D45 D(18,13,14,15) 0.4561 -DE/DX = 0.0 ! ! D46 D(18,13,14,23) -178.886 -DE/DX = 0.0 ! ! D47 D(1,13,18,17) 178.9917 -DE/DX = 0.0 ! ! D48 D(1,13,18,19) -0.8599 -DE/DX = 0.0 ! ! D49 D(14,13,18,17) -0.2708 -DE/DX = 0.0 ! ! D50 D(14,13,18,19) 179.8776 -DE/DX = 0.0 ! ! D51 D(13,14,15,16) -0.3132 -DE/DX = 0.0 ! ! D52 D(13,14,15,22) -179.9222 -DE/DX = 0.0 ! ! D53 D(23,14,15,16) 179.0313 -DE/DX = 0.0 ! ! D54 D(23,14,15,22) -0.5778 -DE/DX = 0.0 ! ! D55 D(14,15,16,17) -0.027 -DE/DX = 0.0 ! ! D56 D(14,15,16,21) -179.6253 -DE/DX = 0.0 ! ! D57 D(22,15,16,17) 179.5802 -DE/DX = 0.0 ! ! D58 D(22,15,16,21) -0.0181 -DE/DX = 0.0 ! ! D59 D(15,16,17,18) 0.2114 -DE/DX = 0.0 ! ! D60 D(15,16,17,20) -179.581 -DE/DX = 0.0 ! ! D61 D(21,16,17,18) 179.8099 -DE/DX = 0.0 ! ! D62 D(21,16,17,20) 0.0174 -DE/DX = 0.0 ! ! D63 D(16,17,18,13) -0.0606 -DE/DX = 0.0 ! ! D64 D(16,17,18,19) 179.7907 -DE/DX = 0.0 ! ! D65 D(20,17,18,13) 179.7325 -DE/DX = 0.0 ! ! D66 D(20,17,18,19) -0.4162 -DE/DX = 0.0 ! ! D67 D(1,24,25,26) 178.9917 -DE/DX = 0.0 ! ! D68 D(1,24,25,34) -0.8599 -DE/DX = 0.0 ! ! D69 D(29,24,25,26) -0.2708 -DE/DX = 0.0 ! ! D70 D(29,24,25,34) 179.8776 -DE/DX = 0.0 ! ! D71 D(1,24,29,28) -178.7751 -DE/DX = 0.0 ! ! D72 D(1,24,29,30) 1.8828 -DE/DX = 0.0 ! ! D73 D(25,24,29,28) 0.4561 -DE/DX = 0.0 ! ! D74 D(25,24,29,30) -178.886 -DE/DX = 0.0 ! ! D75 D(24,25,26,27) -0.0606 -DE/DX = 0.0 ! ! D76 D(24,25,26,33) 179.7325 -DE/DX = 0.0 ! ! D77 D(34,25,26,27) 179.7907 -DE/DX = 0.0 ! ! D78 D(34,25,26,33) -0.4162 -DE/DX = 0.0 ! ! D79 D(25,26,27,28) 0.2114 -DE/DX = 0.0 ! ! D80 D(25,26,27,32) 179.8099 -DE/DX = 0.0 ! ! D81 D(33,26,27,28) -179.581 -DE/DX = 0.0 ! ! D82 D(33,26,27,32) 0.0174 -DE/DX = 0.0 ! ! D83 D(26,27,28,29) -0.027 -DE/DX = 0.0 ! ! D84 D(26,27,28,31) 179.5802 -DE/DX = 0.0 ! ! D85 D(32,27,28,29) -179.6253 -DE/DX = 0.0 ! ! D86 D(32,27,28,31) -0.0181 -DE/DX = 0.0 ! ! D87 D(27,28,29,24) -0.3132 -DE/DX = 0.0 ! ! D88 D(27,28,29,30) 179.0313 -DE/DX = 0.0 ! ! D89 D(31,28,29,24) -179.9222 -DE/DX = 0.0 ! ! D90 D(31,28,29,30) -0.5778 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C19H16\ZDANOVSKAIA\19-M ay-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\1. 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