Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610420/Gau-10564.inp" -scrdir="/scratch/webmo-5066/610420/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10565. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 6-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=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; 1/18=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; ------ C20H16 ------ 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 12 A16 13 D15 0 H 10 B18 9 A17 14 D16 0 H 8 B19 5 A18 6 D17 0 C 4 B20 3 A19 2 D18 0 C 21 B21 4 A20 3 D19 0 C 22 B22 21 A21 4 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 22 B26 23 A25 24 D24 0 H 27 B27 22 A26 23 D25 0 H 26 B28 27 A27 22 D26 0 H 25 B29 26 A28 27 D27 0 H 24 B30 23 A29 22 D28 0 H 23 B31 22 A30 27 D29 0 H 21 B32 4 A31 3 D30 0 H 3 B33 2 A32 1 D31 0 H 2 B34 1 A33 6 D32 0 H 1 B35 2 A34 3 D33 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.309 B8 1.54 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.4245 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.309 B21 1.54 B22 1.4245 B23 1.4245 B24 1.4245 B25 1.4245 B26 1.4245 B27 1.09 B28 1.09 B29 1.09 B30 1.09 B31 1.09 B32 1.09 B33 1.09 B34 1.09 B35 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. A29 120. A30 120. A31 120. A32 120. A33 120. A34 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 0. D8 180. D9 0. D10 0. D11 0. D12 180. D13 180. D14 180. D15 180. D16 180. D17 -180. D18 -180. D19 0. D20 0. D21 -180. D22 0. D23 0. D24 0. D25 -180. D26 180. D27 180. D28 180. D29 -180. D30 180. D31 180. D32 -180. D33 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,36) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,35) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,34) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,21) 1.309 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.309 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.54 estimate D2E/DX2 ! ! R14 R(8,20) 1.09 estimate D2E/DX2 ! ! R15 R(9,10) 1.4245 estimate D2E/DX2 ! ! R16 R(9,14) 1.4245 estimate D2E/DX2 ! ! R17 R(10,11) 1.4245 estimate D2E/DX2 ! ! R18 R(10,19) 1.09 estimate D2E/DX2 ! ! R19 R(11,12) 1.4245 estimate D2E/DX2 ! ! R20 R(11,18) 1.09 estimate D2E/DX2 ! ! R21 R(12,13) 1.4245 estimate D2E/DX2 ! ! R22 R(12,17) 1.09 estimate D2E/DX2 ! ! R23 R(13,14) 1.4245 estimate D2E/DX2 ! ! R24 R(13,16) 1.09 estimate D2E/DX2 ! ! R25 R(14,15) 1.09 estimate D2E/DX2 ! ! R26 R(21,22) 1.54 estimate D2E/DX2 ! ! R27 R(21,33) 1.09 estimate D2E/DX2 ! ! R28 R(22,23) 1.4245 estimate D2E/DX2 ! ! R29 R(22,27) 1.4245 estimate D2E/DX2 ! ! R30 R(23,24) 1.4245 estimate D2E/DX2 ! ! R31 R(23,32) 1.09 estimate D2E/DX2 ! ! R32 R(24,25) 1.4245 estimate D2E/DX2 ! ! R33 R(24,31) 1.09 estimate D2E/DX2 ! ! R34 R(25,26) 1.4245 estimate D2E/DX2 ! ! R35 R(25,30) 1.09 estimate D2E/DX2 ! ! R36 R(26,27) 1.4245 estimate D2E/DX2 ! ! R37 R(26,29) 1.09 estimate D2E/DX2 ! ! R38 R(27,28) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,36) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,36) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,35) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,35) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,34) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,34) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,21) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,21) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,20) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,20) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,14) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,19) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,19) 120.0 estimate D2E/DX2 ! ! A28 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A29 A(10,11,18) 120.0 estimate D2E/DX2 ! ! A30 A(12,11,18) 120.0 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A32 A(11,12,17) 120.0 estimate D2E/DX2 ! ! A33 A(13,12,17) 120.0 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A35 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A36 A(14,13,16) 120.0 estimate D2E/DX2 ! ! A37 A(9,14,13) 120.0 estimate D2E/DX2 ! ! A38 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A39 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A40 A(4,21,22) 120.0 estimate D2E/DX2 ! ! A41 A(4,21,33) 120.0 estimate D2E/DX2 ! ! A42 A(22,21,33) 120.0 estimate D2E/DX2 ! ! A43 A(21,22,23) 120.0 estimate D2E/DX2 ! ! A44 A(21,22,27) 120.0 estimate D2E/DX2 ! ! A45 A(23,22,27) 120.0 estimate D2E/DX2 ! ! A46 A(22,23,24) 120.0 estimate D2E/DX2 ! ! A47 A(22,23,32) 120.0 estimate D2E/DX2 ! ! A48 A(24,23,32) 120.0 estimate D2E/DX2 ! ! A49 A(23,24,25) 120.0 estimate D2E/DX2 ! ! A50 A(23,24,31) 120.0 estimate D2E/DX2 ! ! A51 A(25,24,31) 120.0 estimate D2E/DX2 ! ! A52 A(24,25,26) 120.0 estimate D2E/DX2 ! ! A53 A(24,25,30) 120.0 estimate D2E/DX2 ! ! A54 A(26,25,30) 120.0 estimate D2E/DX2 ! ! A55 A(25,26,27) 120.0 estimate D2E/DX2 ! ! A56 A(25,26,29) 120.0 estimate D2E/DX2 ! ! A57 A(27,26,29) 120.0 estimate D2E/DX2 ! ! A58 A(22,27,26) 120.0 estimate D2E/DX2 ! ! A59 A(22,27,28) 120.0 estimate D2E/DX2 ! ! A60 A(26,27,28) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,35) 180.0 estimate D2E/DX2 ! ! D3 D(36,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(36,1,2,35) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(36,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(36,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,34) 180.0 estimate D2E/DX2 ! ! D11 D(35,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(35,2,3,34) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,21) 180.0 estimate D2E/DX2 ! ! D15 D(34,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(34,3,4,21) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(21,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(21,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,21,22) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,21,33) 180.0 estimate D2E/DX2 ! ! D23 D(5,4,21,22) 180.0 estimate D2E/DX2 ! ! D24 D(5,4,21,33) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D30 D(4,5,8,20) 0.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,5,8,20) 180.0 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 0.0 estimate D2E/DX2 ! ! D34 D(5,8,9,14) 180.0 estimate D2E/DX2 ! ! D35 D(20,8,9,10) 180.0 estimate D2E/DX2 ! ! D36 D(20,8,9,14) 0.0 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D38 D(8,9,10,19) 0.0 estimate D2E/DX2 ! ! D39 D(14,9,10,11) 0.0 estimate D2E/DX2 ! ! D40 D(14,9,10,19) 180.0 estimate D2E/DX2 ! ! D41 D(8,9,14,13) 180.0 estimate D2E/DX2 ! ! D42 D(8,9,14,15) 0.0 estimate D2E/DX2 ! ! D43 D(10,9,14,13) 0.0 estimate D2E/DX2 ! ! D44 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D45 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D46 D(9,10,11,18) 180.0 estimate D2E/DX2 ! ! D47 D(19,10,11,12) 180.0 estimate D2E/DX2 ! ! D48 D(19,10,11,18) 0.0 estimate D2E/DX2 ! ! D49 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D50 D(10,11,12,17) 180.0 estimate D2E/DX2 ! ! D51 D(18,11,12,13) 180.0 estimate D2E/DX2 ! ! D52 D(18,11,12,17) 0.0 estimate D2E/DX2 ! ! D53 D(11,12,13,14) 0.0 estimate D2E/DX2 ! ! D54 D(11,12,13,16) 180.0 estimate D2E/DX2 ! ! D55 D(17,12,13,14) 180.0 estimate D2E/DX2 ! ! D56 D(17,12,13,16) 0.0 estimate D2E/DX2 ! ! D57 D(12,13,14,9) 0.0 estimate D2E/DX2 ! ! D58 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D59 D(16,13,14,9) 180.0 estimate D2E/DX2 ! ! D60 D(16,13,14,15) 0.0 estimate D2E/DX2 ! ! D61 D(4,21,22,23) 0.0 estimate D2E/DX2 ! ! D62 D(4,21,22,27) 180.0 estimate D2E/DX2 ! ! D63 D(33,21,22,23) 180.0 estimate D2E/DX2 ! ! D64 D(33,21,22,27) 0.0 estimate D2E/DX2 ! ! D65 D(21,22,23,24) 180.0 estimate D2E/DX2 ! ! D66 D(21,22,23,32) 0.0 estimate D2E/DX2 ! ! D67 D(27,22,23,24) 0.0 estimate D2E/DX2 ! ! D68 D(27,22,23,32) 180.0 estimate D2E/DX2 ! ! D69 D(21,22,27,26) 180.0 estimate D2E/DX2 ! ! D70 D(21,22,27,28) 0.0 estimate D2E/DX2 ! ! D71 D(23,22,27,26) 0.0 estimate D2E/DX2 ! ! D72 D(23,22,27,28) 180.0 estimate D2E/DX2 ! ! D73 D(22,23,24,25) 0.0 estimate D2E/DX2 ! ! D74 D(22,23,24,31) 180.0 estimate D2E/DX2 ! ! D75 D(32,23,24,25) 180.0 estimate D2E/DX2 ! ! D76 D(32,23,24,31) 0.0 estimate D2E/DX2 ! ! D77 D(23,24,25,26) 0.0 estimate D2E/DX2 ! ! D78 D(23,24,25,30) 180.0 estimate D2E/DX2 ! ! D79 D(31,24,25,26) 180.0 estimate D2E/DX2 ! ! D80 D(31,24,25,30) 0.0 estimate D2E/DX2 ! ! D81 D(24,25,26,27) 0.0 estimate D2E/DX2 ! ! D82 D(24,25,26,29) 180.0 estimate D2E/DX2 ! ! D83 D(30,25,26,27) 180.0 estimate D2E/DX2 ! ! D84 D(30,25,26,29) 0.0 estimate D2E/DX2 ! ! D85 D(25,26,27,22) 0.0 estimate D2E/DX2 ! ! D86 D(25,26,27,28) 180.0 estimate D2E/DX2 ! ! D87 D(29,26,27,22) 180.0 estimate D2E/DX2 ! ! D88 D(29,26,27,28) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 196 maximum allowed number of steps= 216. 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.600934 0.000000 -0.654500 9 6 0 3.600934 0.000000 -2.194500 10 6 0 2.367280 0.000000 -2.906750 11 6 0 2.367280 0.000000 -4.331250 12 6 0 3.600934 0.000000 -5.043500 13 6 0 4.834587 0.000000 -4.331250 14 6 0 4.834587 0.000000 -2.906750 15 1 0 5.778555 0.000000 -2.361750 16 1 0 5.778555 0.000000 -4.876250 17 1 0 3.600934 0.000000 -6.133500 18 1 0 1.423313 0.000000 -4.876250 19 1 0 1.423313 0.000000 -2.361750 20 1 0 4.544901 0.000000 -0.109500 21 6 0 3.600934 0.000000 2.079000 22 6 0 3.600934 0.000000 3.619000 23 6 0 2.367280 0.000000 4.331250 24 6 0 2.367280 0.000000 5.755750 25 6 0 3.600934 0.000000 6.468000 26 6 0 4.834587 0.000000 5.755750 27 6 0 4.834587 0.000000 4.331250 28 1 0 5.778555 0.000000 3.786250 29 1 0 5.778555 0.000000 6.300750 30 1 0 3.600934 0.000000 7.558000 31 1 0 1.423313 0.000000 6.300750 32 1 0 1.423313 0.000000 3.786250 33 1 0 4.544901 0.000000 1.534000 34 1 0 1.233653 0.000000 3.226750 35 1 0 -0.943968 0.000000 1.969500 36 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.659931 4.158000 3.659931 2.367985 1.309000 9 C 4.216936 5.105280 4.935964 3.792397 2.470008 10 C 3.748761 4.935964 5.169333 4.332405 2.908471 11 C 4.935964 6.223558 6.566592 5.756619 4.332405 12 C 6.197065 7.402820 7.560424 6.566592 5.169333 13 C 6.490990 7.516774 7.402820 6.223558 4.935964 14 C 5.641137 6.490990 6.197065 4.935964 3.748761 15 H 6.242560 6.908501 6.394735 5.029916 4.067214 16 H 7.561052 8.549336 8.356931 7.117852 5.894250 17 H 7.112422 8.371982 8.602386 7.642544 6.237382 18 H 5.079728 6.459510 7.015564 6.386656 4.986756 19 H 2.757478 4.044936 4.502496 3.927545 2.582206 20 H 4.546220 4.796799 4.001250 2.582548 2.080479 21 C 4.158000 3.659931 2.367985 1.309000 2.367985 22 C 5.105280 4.216936 2.793042 2.470008 3.792397 23 C 4.935964 3.748761 2.470008 2.908471 4.332405 24 C 6.223558 4.935964 3.792397 4.332405 5.756619 25 C 7.402820 6.197065 4.935964 5.169333 6.566592 26 C 7.516774 6.490990 5.105280 4.935964 6.223558 27 C 6.490990 5.641137 4.216936 3.748761 4.935964 28 H 6.908501 6.242560 4.834974 4.067214 5.029916 29 H 8.549336 7.561052 6.164010 5.894250 7.117852 30 H 8.371982 7.112422 5.915570 6.237382 7.642544 31 H 6.459510 5.079728 4.168317 4.986756 6.386656 32 H 4.044936 2.757478 1.660368 2.582206 3.927545 33 H 4.796799 4.546220 3.365661 2.080479 2.582548 34 H 3.454536 2.184034 1.090000 2.184034 3.454536 35 H 2.184034 1.090000 2.184034 3.454536 3.939000 36 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.367985 2.630845 0.000000 9 C 2.793042 2.399558 1.540000 0.000000 10 C 2.470008 1.582729 2.567982 1.424500 0.000000 11 C 3.792397 2.771453 3.878194 2.467306 1.424500 12 C 4.935964 4.013691 4.389000 2.849000 2.467306 13 C 5.105280 4.400291 3.878194 2.467306 2.849000 14 C 4.216936 3.766516 2.567982 1.424500 2.467306 15 H 4.834974 4.579210 2.767081 2.184034 3.454536 16 H 6.164010 5.486857 4.750285 3.454536 3.939000 17 H 5.915570 4.935964 5.479000 3.939000 3.454536 18 H 4.168317 3.079845 4.750285 3.454536 2.184034 19 H 1.660368 0.590772 2.767081 2.184034 1.090000 20 H 3.365661 3.718839 1.090000 2.288733 3.544946 21 C 3.659931 4.546220 2.733500 4.273500 5.136108 22 C 4.935964 5.915570 4.273500 5.813500 6.641334 23 C 5.169333 6.237382 5.136108 6.641334 7.238000 24 C 6.566592 7.642544 6.527879 8.045395 8.662500 25 C 7.560424 8.602386 7.122500 8.662500 9.455572 26 C 7.402820 8.371982 6.527879 8.045395 9.007025 27 C 6.197065 7.112422 5.136108 6.641334 7.646976 28 H 6.394735 7.203295 4.945937 6.364857 7.512193 29 H 8.356931 9.290572 7.288178 8.769909 9.819106 30 H 8.602386 9.654962 8.212500 9.752500 10.537215 31 H 7.015564 8.105219 7.288178 8.769909 9.255762 32 H 4.502496 5.591717 4.945937 6.364857 6.759240 33 H 4.001250 4.700524 2.383402 3.846139 4.945937 34 H 3.939000 5.029000 4.546220 5.915570 6.237382 35 H 3.454536 4.355242 5.248000 6.164010 5.894250 36 H 2.184034 2.514500 4.546220 4.834974 4.067214 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 2.849000 2.467306 1.424500 0.000000 15 H 3.939000 3.454536 2.184034 1.090000 0.000000 16 H 3.454536 2.184034 1.090000 2.184034 2.514500 17 H 2.184034 1.090000 2.184034 3.454536 4.355242 18 H 1.090000 2.184034 3.454536 3.939000 5.029000 19 H 2.184034 3.454536 3.939000 3.454536 4.355242 20 H 4.750285 5.023488 4.231677 2.812210 2.567982 21 C 6.527879 7.122500 6.527879 5.136108 4.945937 22 C 8.045395 8.662500 8.045395 6.641334 6.364857 23 C 8.662500 9.455572 9.007025 7.646976 7.512193 24 C 10.087000 10.869485 10.384371 9.007025 8.805146 25 C 10.869485 11.511500 10.869485 9.455572 9.094312 26 C 10.384371 10.869485 10.087000 8.662500 8.172202 27 C 9.007025 9.455572 8.662500 7.238000 6.759240 28 H 8.805146 9.094312 8.172202 6.759240 6.148000 29 H 11.165850 11.551365 10.673823 9.255762 8.662500 30 H 11.953082 12.601500 11.953082 10.537215 10.155958 31 H 10.673823 11.551365 11.165850 9.819106 9.695723 32 H 8.172202 9.094312 8.805146 7.512193 7.534324 33 H 6.256452 6.644891 5.872399 4.450189 4.086413 34 H 7.642544 8.602386 8.371982 7.112422 7.203295 35 H 7.117852 8.356931 8.549336 7.561052 7.997001 36 H 5.029916 6.394735 6.908501 6.242560 6.963683 16 17 18 19 20 16 H 0.000000 17 H 2.514500 0.000000 18 H 4.355242 2.514500 0.000000 19 H 5.029000 4.355242 2.514500 0.000000 20 H 4.923800 6.097512 5.697914 3.849279 0.000000 21 C 7.288178 8.212500 7.288178 4.945937 2.383402 22 C 8.769909 9.752500 8.769909 6.364857 3.846139 23 C 9.819106 10.537215 9.255762 6.759240 4.945937 24 C 11.165850 11.953082 10.673823 8.172202 6.256452 25 C 11.551365 12.601500 11.551365 9.094312 6.644891 26 C 10.673823 11.953082 11.165850 8.805146 5.872399 27 C 9.255762 10.537215 9.819106 7.512193 4.450189 28 H 8.662500 10.155958 9.695723 7.534324 4.086413 29 H 11.177000 12.623494 11.995560 9.695723 6.527879 30 H 12.623494 13.691500 12.623494 10.155958 7.725389 31 H 11.995560 12.623494 11.177000 8.662500 7.129910 32 H 9.695723 10.155958 8.662500 6.148000 4.992112 33 H 6.527879 7.725389 7.129910 4.992112 1.643500 34 H 9.290572 9.654962 8.105219 5.591717 4.700524 35 H 9.594613 9.290572 7.243501 4.935964 5.869406 36 H 7.997001 7.203295 4.935964 2.984057 5.506119 21 22 23 24 25 21 C 0.000000 22 C 1.540000 0.000000 23 C 2.567982 1.424500 0.000000 24 C 3.878194 2.467306 1.424500 0.000000 25 C 4.389000 2.849000 2.467306 1.424500 0.000000 26 C 3.878194 2.467306 2.849000 2.467306 1.424500 27 C 2.567982 1.424500 2.467306 2.849000 2.467306 28 H 2.767081 2.184034 3.454536 3.939000 3.454536 29 H 4.750285 3.454536 3.939000 3.454536 2.184034 30 H 5.479000 3.939000 3.454536 2.184034 1.090000 31 H 4.750285 3.454536 2.184034 1.090000 2.184034 32 H 2.767081 2.184034 1.090000 2.184034 3.454536 33 H 1.090000 2.288733 3.544946 4.750285 5.023488 34 H 2.630845 2.399558 1.582729 2.771453 4.013691 35 H 4.546220 4.834974 4.067214 5.029916 6.394735 36 H 5.248000 6.164010 5.894250 7.117852 8.356931 26 27 28 29 30 26 C 0.000000 27 C 1.424500 0.000000 28 H 2.184034 1.090000 0.000000 29 H 1.090000 2.184034 2.514500 0.000000 30 H 2.184034 3.454536 4.355242 2.514500 0.000000 31 H 3.454536 3.939000 5.029000 4.355242 2.514500 32 H 3.939000 3.454536 4.355242 5.029000 4.355242 33 H 4.231677 2.812210 2.567982 4.923800 6.097512 34 H 4.400291 3.766516 4.579210 5.486857 4.935964 35 H 6.908501 6.242560 6.963683 7.997001 7.203295 36 H 8.549336 7.561052 7.997001 9.594613 9.290572 31 32 33 34 35 31 H 0.000000 32 H 2.514500 0.000000 33 H 5.697914 3.849279 0.000000 34 H 3.079845 0.590772 3.718839 0.000000 35 H 4.935964 2.984057 5.506119 2.514500 0.000000 36 H 7.243501 4.935964 5.869406 4.355242 2.514500 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.712250 2.886533 2 6 0 -0.000000 -0.712250 2.886533 3 6 0 0.000000 -1.424500 1.652880 4 6 0 0.000000 -0.712250 0.419226 5 6 0 0.000000 0.712250 0.419226 6 6 0 0.000000 1.424500 1.652880 7 1 0 0.000000 2.514500 1.652880 8 6 0 0.000000 1.366750 -0.714401 9 6 0 0.000000 2.906750 -0.714401 10 6 0 0.000000 3.619000 0.519252 11 6 0 0.000000 5.043500 0.519252 12 6 0 0.000000 5.755750 -0.714401 13 6 0 0.000000 5.043500 -1.948054 14 6 0 0.000000 3.619000 -1.948054 15 1 0 0.000000 3.074000 -2.892022 16 1 0 0.000000 5.588500 -2.892022 17 1 0 0.000000 6.845750 -0.714401 18 1 0 0.000000 5.588500 1.463220 19 1 0 0.000000 3.074000 1.463220 20 1 0 0.000000 0.821750 -1.658369 21 6 0 -0.000000 -1.366750 -0.714401 22 6 0 -0.000000 -2.906750 -0.714401 23 6 0 -0.000000 -3.619000 0.519252 24 6 0 -0.000000 -5.043500 0.519252 25 6 0 -0.000000 -5.755750 -0.714401 26 6 0 -0.000000 -5.043500 -1.948054 27 6 0 -0.000000 -3.619000 -1.948054 28 1 0 -0.000000 -3.074000 -2.892022 29 1 0 -0.000000 -5.588500 -2.892022 30 1 0 -0.000000 -6.845750 -0.714401 31 1 0 -0.000000 -5.588500 1.463220 32 1 0 -0.000000 -3.074000 1.463220 33 1 0 -0.000000 -0.821750 -1.658369 34 1 0 -0.000000 -2.514500 1.652880 35 1 0 0.000000 -1.257250 3.830500 36 1 0 0.000000 1.257250 3.830500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8630086 0.1559265 0.1320652 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1314.3404727757 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 1.93D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (A2) (A2) Virtual (B1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A2) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.259577605 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0085 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (B1) (A1) (A2) (A2) Virtual (B1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20912 -10.20912 -10.19678 -10.19678 -10.19609 Alpha occ. eigenvalues -- -10.19609 -10.19573 -10.19529 -10.19523 -10.19523 Alpha occ. eigenvalues -- -10.19368 -10.19368 -10.18799 -10.18798 -10.18538 Alpha occ. eigenvalues -- -10.18497 -10.17867 -10.17867 -10.16986 -10.16985 Alpha occ. eigenvalues -- -0.88512 -0.85932 -0.83519 -0.80617 -0.79447 Alpha occ. eigenvalues -- -0.77127 -0.75762 -0.73712 -0.71979 -0.70703 Alpha occ. eigenvalues -- -0.69470 -0.63992 -0.63350 -0.59972 -0.58783 Alpha occ. eigenvalues -- -0.58257 -0.56945 -0.54433 -0.51867 -0.50661 Alpha occ. eigenvalues -- -0.48657 -0.48220 -0.45396 -0.44148 -0.44072 Alpha occ. eigenvalues -- -0.43609 -0.42673 -0.42060 -0.41362 -0.39747 Alpha occ. eigenvalues -- -0.39187 -0.38880 -0.37026 -0.36844 -0.36275 Alpha occ. eigenvalues -- -0.34984 -0.34445 -0.34327 -0.33328 -0.29531 Alpha occ. eigenvalues -- -0.29281 -0.26885 -0.24820 -0.24586 -0.24328 Alpha occ. eigenvalues -- -0.24176 -0.23424 -0.17309 Alpha virt. eigenvalues -- -0.08932 -0.01306 -0.00871 0.00021 0.00547 Alpha virt. eigenvalues -- 0.05586 0.05801 0.08044 0.09257 0.09832 Alpha virt. eigenvalues -- 0.11983 0.12209 0.14400 0.14431 0.15242 Alpha virt. eigenvalues -- 0.15621 0.15671 0.16680 0.17605 0.17639 Alpha virt. eigenvalues -- 0.18392 0.19289 0.19601 0.21956 0.23467 Alpha virt. eigenvalues -- 0.24171 0.26598 0.26701 0.28223 0.28493 Alpha virt. eigenvalues -- 0.30133 0.30965 0.31125 0.32715 0.32936 Alpha virt. eigenvalues -- 0.35591 0.36375 0.38406 0.39858 0.42157 Alpha virt. eigenvalues -- 0.46768 0.47469 0.49346 0.49804 0.51216 Alpha virt. eigenvalues -- 0.51774 0.52361 0.53403 0.53588 0.53677 Alpha virt. eigenvalues -- 0.53978 0.54522 0.55403 0.55466 0.55477 Alpha virt. eigenvalues -- 0.55866 0.56154 0.56617 0.58187 0.58210 Alpha virt. eigenvalues -- 0.58818 0.59211 0.60168 0.60276 0.60505 Alpha virt. eigenvalues -- 0.60706 0.61206 0.61394 0.61616 0.62549 Alpha virt. eigenvalues -- 0.62803 0.63513 0.63538 0.64740 0.65266 Alpha virt. eigenvalues -- 0.66015 0.68223 0.68820 0.70742 0.72527 Alpha virt. eigenvalues -- 0.73111 0.74621 0.77236 0.78530 0.79056 Alpha virt. eigenvalues -- 0.79195 0.79670 0.81767 0.82684 0.83104 Alpha virt. eigenvalues -- 0.83142 0.83734 0.84013 0.86201 0.86866 Alpha virt. eigenvalues -- 0.86956 0.87163 0.90568 0.90728 0.91178 Alpha virt. eigenvalues -- 0.91210 0.92299 0.93730 0.93966 0.96006 Alpha virt. eigenvalues -- 0.96696 0.97352 1.00106 1.00934 1.02746 Alpha virt. eigenvalues -- 1.04316 1.05592 1.05808 1.08996 1.10522 Alpha virt. eigenvalues -- 1.10821 1.11638 1.12261 1.14283 1.16901 Alpha virt. eigenvalues -- 1.18174 1.20889 1.22479 1.24308 1.25661 Alpha virt. eigenvalues -- 1.26076 1.26173 1.26663 1.27160 1.30539 Alpha virt. eigenvalues -- 1.30703 1.33122 1.33507 1.38917 1.40270 Alpha virt. eigenvalues -- 1.42329 1.42727 1.43297 1.43595 1.43767 Alpha virt. eigenvalues -- 1.45928 1.46102 1.46233 1.47911 1.48542 Alpha virt. eigenvalues -- 1.49320 1.49429 1.49585 1.49694 1.49933 Alpha virt. eigenvalues -- 1.50163 1.51180 1.51290 1.52119 1.54874 Alpha virt. eigenvalues -- 1.55770 1.59580 1.61048 1.69945 1.72180 Alpha virt. eigenvalues -- 1.75746 1.75880 1.79724 1.79981 1.81125 Alpha virt. eigenvalues -- 1.81397 1.84487 1.87704 1.89373 1.89559 Alpha virt. eigenvalues -- 1.90598 1.91425 1.91714 1.92787 1.94552 Alpha virt. eigenvalues -- 1.94674 1.96275 1.98104 1.98658 1.99416 Alpha virt. eigenvalues -- 2.01313 2.04598 2.05602 2.06117 2.08767 Alpha virt. eigenvalues -- 2.10402 2.12123 2.12370 2.12636 2.12933 Alpha virt. eigenvalues -- 2.14215 2.16944 2.17012 2.17129 2.18748 Alpha virt. eigenvalues -- 2.20757 2.25313 2.26859 2.27370 2.27536 Alpha virt. eigenvalues -- 2.27762 2.27868 2.28162 2.30441 2.34480 Alpha virt. eigenvalues -- 2.35478 2.36657 2.38675 2.42730 2.44586 Alpha virt. eigenvalues -- 2.46093 2.48412 2.56942 2.57507 2.60392 Alpha virt. eigenvalues -- 2.60609 2.61288 2.62919 2.64426 2.64593 Alpha virt. eigenvalues -- 2.65137 2.67118 2.67971 2.68303 2.71402 Alpha virt. eigenvalues -- 2.72114 2.75084 2.76468 2.76874 2.80471 Alpha virt. eigenvalues -- 2.81205 2.86012 2.86950 2.88899 2.94704 Alpha virt. eigenvalues -- 2.95021 2.98155 3.03496 3.11231 3.13645 Alpha virt. eigenvalues -- 3.29947 3.35539 3.39930 3.49534 4.05440 Alpha virt. eigenvalues -- 4.05501 4.09110 4.09139 4.09374 4.12221 Alpha virt. eigenvalues -- 4.12453 4.14744 4.17885 4.21029 4.21974 Alpha virt. eigenvalues -- 4.33114 4.33424 4.35138 4.37914 4.43906 Alpha virt. eigenvalues -- 4.44254 4.65772 4.68056 4.80873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008549 0.427197 -0.005940 -0.052305 0.001316 0.482600 2 C 0.427197 5.008549 0.482600 0.001316 -0.052305 -0.005940 3 C -0.005940 0.482600 5.382553 0.397540 0.003025 -0.084038 4 C -0.052305 0.001316 0.397540 4.837065 0.317652 0.003025 5 C 0.001316 -0.052305 0.003025 0.317652 4.837065 0.397540 6 C 0.482600 -0.005940 -0.084038 0.003025 0.397540 5.382553 7 H -0.041680 0.006460 0.000058 0.012283 -0.096509 0.403420 8 C 0.013580 -0.002136 0.024700 -0.067194 0.510948 -0.132428 9 C 0.001478 -0.000019 -0.000192 0.005889 -0.006048 -0.017293 10 C 0.004024 -0.000116 -0.000052 -0.000115 -0.024358 -0.120431 11 C -0.000450 0.000003 -0.000000 0.000022 0.001453 0.005940 12 C 0.000004 -0.000000 0.000000 -0.000000 -0.000054 -0.000166 13 C -0.000000 -0.000000 -0.000000 0.000001 -0.000210 -0.000055 14 C 0.000011 -0.000000 -0.000000 -0.000414 0.004997 0.000330 15 H -0.000000 0.000000 0.000000 0.000018 0.000181 0.000044 16 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000000 17 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000003 18 H -0.000002 0.000000 0.000000 0.000000 -0.000010 0.000371 19 H 0.012150 -0.000981 0.000010 -0.003147 0.023911 -0.177110 20 H -0.000259 0.000043 -0.000727 -0.031457 -0.025439 0.009119 21 C -0.002136 0.013580 -0.132428 0.510948 -0.067194 0.024700 22 C -0.000019 0.001478 -0.017293 -0.006048 0.005889 -0.000192 23 C -0.000116 0.004024 -0.120431 -0.024358 -0.000115 -0.000052 24 C 0.000003 -0.000450 0.005940 0.001453 0.000022 -0.000000 25 C -0.000000 0.000004 -0.000166 -0.000054 -0.000000 0.000000 26 C -0.000000 -0.000000 -0.000055 -0.000210 0.000001 -0.000000 27 C -0.000000 0.000011 0.000330 0.004997 -0.000414 -0.000000 28 H 0.000000 -0.000000 0.000044 0.000181 0.000018 0.000000 29 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000003 0.000001 0.000000 0.000000 31 H 0.000000 -0.000002 0.000371 -0.000010 0.000000 0.000000 32 H -0.000981 0.012150 -0.177110 0.023911 -0.003147 0.000010 33 H 0.000043 -0.000259 0.009119 -0.025439 -0.031457 -0.000727 34 H 0.006460 -0.041680 0.403420 -0.096509 0.012283 0.000058 35 H -0.043276 0.352068 -0.036658 0.003264 0.001062 0.003484 36 H 0.352068 -0.043276 0.003484 0.001062 0.003264 -0.036658 7 8 9 10 11 12 1 C -0.041680 0.013580 0.001478 0.004024 -0.000450 0.000004 2 C 0.006460 -0.002136 -0.000019 -0.000116 0.000003 -0.000000 3 C 0.000058 0.024700 -0.000192 -0.000052 -0.000000 0.000000 4 C 0.012283 -0.067194 0.005889 -0.000115 0.000022 -0.000000 5 C -0.096509 0.510948 -0.006048 -0.024358 0.001453 -0.000054 6 C 0.403420 -0.132428 -0.017293 -0.120431 0.005940 -0.000166 7 H 1.079568 -0.024720 0.029836 -0.214530 -0.005579 0.000114 8 C -0.024720 5.425481 0.368375 -0.039614 0.004571 0.000419 9 C 0.029836 0.368375 4.732823 0.491567 -0.037150 -0.028027 10 C -0.214530 -0.039614 0.491567 5.223877 0.468457 -0.028501 11 C -0.005579 0.004571 -0.037150 0.468457 4.971206 0.525163 12 C 0.000114 0.000419 -0.028027 -0.028501 0.525163 4.875194 13 C -0.000109 0.004631 -0.013198 -0.038342 -0.025825 0.534033 14 C -0.003313 -0.039533 0.498231 -0.047841 -0.040998 -0.033669 15 H 0.000053 -0.008238 -0.039984 0.004924 0.000356 0.004200 16 H 0.000001 -0.000121 0.003283 0.000547 0.004163 -0.040866 17 H 0.000020 0.000000 0.000375 0.004486 -0.041184 0.356116 18 H 0.001629 -0.000149 0.003360 -0.038744 0.355621 -0.041148 19 H -0.262275 0.003319 -0.082380 0.453445 -0.002705 0.002556 20 H 0.000178 0.322207 -0.041738 0.004952 -0.000061 -0.000007 21 C -0.000145 -0.069765 0.001162 0.000021 -0.000000 0.000000 22 C 0.000003 0.001162 -0.000010 -0.000000 -0.000000 0.000000 23 C -0.000000 0.000021 -0.000000 0.000000 0.000000 -0.000000 24 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 27 C -0.000000 0.000036 -0.000000 0.000000 0.000000 -0.000000 28 H -0.000000 -0.000005 0.000000 -0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000001 0.000040 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000102 0.011771 0.000894 0.000028 0.000000 -0.000000 34 H 0.000021 -0.000145 0.000003 -0.000000 0.000000 0.000000 35 H -0.000334 0.000018 0.000000 0.000002 -0.000000 0.000000 36 H -0.011359 -0.000225 -0.000025 0.000621 -0.000002 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000011 -0.000000 0.000000 -0.000000 -0.000002 2 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000001 -0.000414 0.000018 -0.000000 0.000000 0.000000 5 C -0.000210 0.004997 0.000181 0.000001 0.000001 -0.000010 6 C -0.000055 0.000330 0.000044 -0.000000 0.000003 0.000371 7 H -0.000109 -0.003313 0.000053 0.000001 0.000020 0.001629 8 C 0.004631 -0.039533 -0.008238 -0.000121 0.000000 -0.000149 9 C -0.013198 0.498231 -0.039984 0.003283 0.000375 0.003360 10 C -0.038342 -0.047841 0.004924 0.000547 0.004486 -0.038744 11 C -0.025825 -0.040998 0.000356 0.004163 -0.041184 0.355621 12 C 0.534033 -0.033669 0.004200 -0.040866 0.356116 -0.041148 13 C 4.897724 0.506447 -0.044786 0.357006 -0.042995 0.003864 14 C 0.506447 5.015954 0.354717 -0.038443 0.004481 0.000670 15 H -0.044786 0.354717 0.596783 -0.004469 -0.000140 0.000014 16 H 0.357006 -0.038443 -0.004469 0.590887 -0.004757 -0.000156 17 H -0.042995 0.004481 -0.000140 -0.004757 0.600076 -0.004224 18 H 0.003864 0.000670 0.000014 -0.000156 -0.004224 0.595747 19 H 0.000538 0.009607 -0.000234 0.000005 -0.000178 -0.008467 20 H 0.000110 -0.005778 0.004780 -0.000002 -0.000000 0.000001 21 C -0.000000 0.000036 -0.000005 0.000000 -0.000000 -0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 27 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 28 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 32 H 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-0.000015 -0.008238 -0.039984 0.004924 0.000356 29 H 0.000000 0.000000 -0.000121 0.003283 0.000547 0.004163 30 H -0.000000 -0.000000 0.000000 0.000375 0.004486 -0.041184 31 H 0.000000 -0.000000 -0.000149 0.003360 -0.038744 0.355621 32 H 0.000000 0.000034 0.003319 -0.082380 0.453445 -0.002705 33 H 0.000034 0.005512 0.322207 -0.041738 0.004952 -0.000061 34 H -0.000001 -0.000102 -0.024720 0.029836 -0.214530 -0.005579 35 H 0.000045 0.000000 -0.000225 -0.000025 0.000621 -0.000002 36 H 0.003007 0.000003 0.000018 0.000000 0.000002 -0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 2 C 0.000004 -0.000000 0.000011 -0.000000 0.000000 -0.000000 3 C -0.000166 -0.000055 0.000330 0.000044 -0.000000 0.000003 4 C -0.000054 -0.000210 0.004997 0.000181 0.000001 0.000001 5 C -0.000000 0.000001 -0.000414 0.000018 -0.000000 0.000000 6 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C 0.000000 -0.000000 0.000036 -0.000005 0.000000 -0.000000 9 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 15 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 0.000008 -0.000015 0.000000 -0.000000 21 C 0.000419 0.004631 -0.039533 -0.008238 -0.000121 0.000000 22 C -0.028027 -0.013198 0.498231 -0.039984 0.003283 0.000375 23 C -0.028501 -0.038342 -0.047841 0.004924 0.000547 0.004486 24 C 0.525163 -0.025825 -0.040998 0.000356 0.004163 -0.041184 25 C 4.875194 0.534033 -0.033669 0.004200 -0.040866 0.356116 26 C 0.534033 4.897724 0.506447 -0.044786 0.357006 -0.042995 27 C -0.033669 0.506447 5.015954 0.354717 -0.038443 0.004481 28 H 0.004200 -0.044786 0.354717 0.596783 -0.004469 -0.000140 29 H -0.040866 0.357006 -0.038443 -0.004469 0.590887 -0.004757 30 H 0.356116 -0.042995 0.004481 -0.000140 -0.004757 0.600076 31 H -0.041148 0.003864 0.000670 0.000014 -0.000156 -0.004224 32 H 0.002556 0.000538 0.009607 -0.000234 0.000005 -0.000178 33 H -0.000007 0.000110 -0.005778 0.004780 -0.000002 -0.000000 34 H 0.000114 -0.000109 -0.003313 0.000053 0.000001 0.000020 35 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 C 0.000000 -0.000981 0.000043 0.006460 -0.043276 0.352068 2 C -0.000002 0.012150 -0.000259 -0.041680 0.352068 -0.043276 3 C 0.000371 -0.177110 0.009119 0.403420 -0.036658 0.003484 4 C -0.000010 0.023911 -0.025439 -0.096509 0.003264 0.001062 5 C 0.000000 -0.003147 -0.031457 0.012283 0.001062 0.003264 6 C 0.000000 0.000010 -0.000727 0.000058 0.003484 -0.036658 7 H -0.000000 -0.000001 -0.000102 0.000021 -0.000334 -0.011359 8 C -0.000000 0.000040 0.011771 -0.000145 0.000018 -0.000225 9 C 0.000000 -0.000000 0.000894 0.000003 0.000000 -0.000025 10 C 0.000000 0.000000 0.000028 -0.000000 0.000002 0.000621 11 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000002 12 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 C -0.000000 0.000000 0.000008 -0.000000 0.000000 0.000000 15 H -0.000000 0.000000 -0.000015 -0.000000 -0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 17 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 19 H 0.000000 0.000000 0.000034 -0.000001 0.000045 0.003007 20 H -0.000000 0.000034 0.005512 -0.000102 0.000000 0.000003 21 C -0.000149 0.003319 0.322207 -0.024720 -0.000225 0.000018 22 C 0.003360 -0.082380 -0.041738 0.029836 -0.000025 0.000000 23 C -0.038744 0.453445 0.004952 -0.214530 0.000621 0.000002 24 C 0.355621 -0.002705 -0.000061 -0.005579 -0.000002 -0.000000 25 C -0.041148 0.002556 -0.000007 0.000114 0.000000 0.000000 26 C 0.003864 0.000538 0.000110 -0.000109 0.000000 0.000000 27 C 0.000670 0.009607 -0.005778 -0.003313 0.000000 0.000000 28 H 0.000014 -0.000234 0.004780 0.000053 -0.000000 -0.000000 29 H -0.000156 0.000005 -0.000002 0.000001 0.000000 0.000000 30 H -0.004224 -0.000178 -0.000000 0.000020 -0.000000 -0.000000 31 H 0.595747 -0.008467 0.000001 0.001629 -0.000001 -0.000000 32 H -0.008467 0.908882 -0.000411 -0.262275 0.003007 0.000045 33 H 0.000001 -0.000411 0.612928 0.000178 0.000003 0.000000 34 H 0.001629 -0.262275 0.000178 1.079568 -0.011359 -0.000334 35 H -0.000001 0.003007 0.000003 -0.011359 0.606830 -0.002491 36 H -0.000000 0.000045 0.000000 -0.000334 -0.002491 0.606830 Mulliken charges: 1 1 C -0.162319 2 C -0.162319 3 C -0.138108 4 C 0.186631 5 C 0.186631 6 C -0.138108 7 H 0.127013 8 C -0.307003 9 C 0.128789 10 C -0.104308 11 C -0.183002 12 C -0.125358 13 C -0.138833 14 C -0.185503 15 H 0.131800 16 H 0.132922 17 H 0.127919 18 H 0.131624 19 H 0.120342 20 H 0.133428 21 C -0.307003 22 C 0.128789 23 C -0.104308 24 C -0.183002 25 C -0.125358 26 C -0.138833 27 C -0.185503 28 H 0.131800 29 H 0.132922 30 H 0.127919 31 H 0.131624 32 H 0.120342 33 H 0.133428 34 H 0.127013 35 H 0.123967 36 H 0.123967 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038352 2 C -0.038352 3 C -0.011094 4 C 0.186631 5 C 0.186631 6 C -0.011094 8 C -0.173576 9 C 0.128789 10 C 0.016034 11 C -0.051379 12 C 0.002561 13 C -0.005911 14 C -0.053703 21 C -0.173576 22 C 0.128789 23 C 0.016034 24 C -0.051379 25 C 0.002561 26 C -0.005911 27 C -0.053703 Electronic spatial extent (au): = 7709.0823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.2499 Tot= 0.2499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.5497 YY= -102.7449 ZZ= -100.8152 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1798 YY= 6.6250 ZZ= 8.5548 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.2794 XYY= 0.0000 XXY= -0.0000 XXZ= 1.1435 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.6000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.8810 YYYY= -8017.8863 ZZZZ= -1589.8293 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1659.4845 XXZZ= -343.4208 YYZZ= -1579.0419 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.314340472776D+03 E-N=-4.414412157588D+03 KE= 7.647895839539D+02 Symmetry A1 KE= 3.739210062614D+02 Symmetry A2 KE= 1.093267466054D+01 Symmetry B1 KE= 1.023560239353D+01 Symmetry B2 KE= 3.697003006384D+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 0.044771746 0.000000000 -0.027566761 2 6 0.044771746 0.000000000 0.027566761 3 6 -0.104776315 -0.000000000 -0.099155349 4 6 -0.039423443 -0.000000000 0.003915595 5 6 -0.039423443 -0.000000000 -0.003915595 6 6 -0.104776315 -0.000000000 0.099155349 7 1 -0.122815933 0.000000000 0.344916030 8 6 0.048243350 0.000000000 -0.091535634 9 6 0.006077673 -0.000000000 0.036187585 10 6 0.053008244 -0.000000000 -0.105380740 11 6 0.027740799 0.000000000 0.013431004 12 6 -0.000519283 0.000000000 0.017698596 13 6 -0.018975516 0.000000000 0.014222542 14 6 -0.016318918 -0.000000000 -0.022010048 15 1 -0.002829551 -0.000000000 -0.000437304 16 1 -0.002208272 0.000000000 0.001460725 17 1 0.000619204 0.000000000 0.002203179 18 1 0.001805089 0.000000000 0.001239041 19 1 0.124183699 -0.000000000 -0.343688853 20 1 -0.000195194 -0.000000000 -0.016447712 21 6 0.048243350 -0.000000000 0.091535634 22 6 0.006077673 -0.000000000 -0.036187585 23 6 0.053008244 -0.000000000 0.105380740 24 6 0.027740799 -0.000000000 -0.013431004 25 6 -0.000519283 0.000000000 -0.017698596 26 6 -0.018975516 0.000000000 -0.014222542 27 6 -0.016318918 0.000000000 0.022010048 28 1 -0.002829551 -0.000000000 0.000437304 29 1 -0.002208272 0.000000000 -0.001460725 30 1 0.000619204 0.000000000 -0.002203179 31 1 0.001805089 0.000000000 -0.001239041 32 1 0.124183699 -0.000000000 0.343688853 33 1 -0.000195194 -0.000000000 0.016447712 34 1 -0.122815933 0.000000000 -0.344916030 35 1 0.001612621 -0.000000000 0.000227743 36 1 0.001612621 -0.000000000 -0.000227743 ------------------------------------------------------------------- Cartesian Forces: Max 0.344916030 RMS 0.077169958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.480141525 RMS 0.270566691 Search for a local minimum. Step number 1 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01295 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.02214 Eigenvalues --- 0.02255 0.03293 0.03293 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22492 0.23483 0.23483 0.24485 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38396 0.38497 Eigenvalues --- 0.38584 0.38584 0.38661 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.64754 0.64754 RFO step: Lambda=-3.56767863D+00 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.18124024 RMS(Int)= 0.01372125 Iteration 2 RMS(Cart)= 0.20417329 RMS(Int)= 0.00717658 Iteration 3 RMS(Cart)= 0.06077681 RMS(Int)= 0.00042538 Iteration 4 RMS(Cart)= 0.00107265 RMS(Int)= 0.00001060 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001060 ClnCor: largest displacement from symmetrization is 9.63D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.12899 0.00000 -0.01013 -0.01014 2.68178 R2 2.69191 -0.11856 0.00000 -0.00927 -0.00928 2.68264 R3 2.05980 -0.00128 0.00000 -0.00010 -0.00010 2.05970 R4 2.69191 -0.11856 0.00000 -0.00927 -0.00928 2.68264 R5 2.05980 -0.00128 0.00000 -0.00010 -0.00010 2.05970 R6 2.69191 0.01329 0.00000 0.00108 0.00108 2.69300 R7 2.05980 -0.34492 0.00000 -0.02733 -0.02733 2.03247 R8 2.69191 0.20969 0.00000 0.01641 0.01642 2.70833 R9 2.47365 0.43760 0.00000 0.03221 0.03221 2.50586 R10 2.69191 0.01329 0.00000 0.00108 0.00108 2.69300 R11 2.47365 0.43760 0.00000 0.03221 0.03221 2.50586 R12 2.05980 -0.34492 0.00000 -0.02733 -0.02733 2.03247 R13 2.91018 0.38507 0.00000 0.03101 0.03101 2.94118 R14 2.05980 -0.00839 0.00000 -0.00066 -0.00066 2.05914 R15 2.69191 0.14853 0.00000 0.01162 0.01164 2.70355 R16 2.69191 0.05704 0.00000 0.00448 0.00450 2.69641 R17 2.69191 -0.00275 0.00000 -0.00019 -0.00020 2.69172 R18 2.05980 -0.27939 0.00000 -0.02214 -0.02214 2.03767 R19 2.69191 -0.09845 0.00000 -0.00770 -0.00772 2.68419 R20 2.05980 -0.00218 0.00000 -0.00017 -0.00017 2.05963 R21 2.69191 -0.12041 0.00000 -0.00943 -0.00945 2.68247 R22 2.05980 -0.00220 0.00000 -0.00017 -0.00017 2.05963 R23 2.69191 -0.04750 0.00000 -0.00372 -0.00372 2.68820 R24 2.05980 -0.00264 0.00000 -0.00021 -0.00021 2.05959 R25 2.05980 -0.00267 0.00000 -0.00021 -0.00021 2.05959 R26 2.91018 0.38507 0.00000 0.03101 0.03101 2.94118 R27 2.05980 -0.00839 0.00000 -0.00066 -0.00066 2.05914 R28 2.69191 0.14853 0.00000 0.01162 0.01164 2.70355 R29 2.69191 0.05704 0.00000 0.00448 0.00450 2.69641 R30 2.69191 -0.00275 0.00000 -0.00019 -0.00020 2.69172 R31 2.05980 -0.27939 0.00000 -0.02214 -0.02214 2.03767 R32 2.69191 -0.09845 0.00000 -0.00770 -0.00772 2.68419 R33 2.05980 -0.00218 0.00000 -0.00017 -0.00017 2.05963 R34 2.69191 -0.12041 0.00000 -0.00943 -0.00945 2.68247 R35 2.05980 -0.00220 0.00000 -0.00017 -0.00017 2.05963 R36 2.69191 -0.04750 0.00000 -0.00372 -0.00372 2.68820 R37 2.05980 -0.00264 0.00000 -0.00021 -0.00021 2.05959 R38 2.05980 -0.00267 0.00000 -0.00021 -0.00021 2.05959 A1 2.09440 -0.00583 0.00000 -0.00064 -0.00065 2.09374 A2 2.09440 0.00395 0.00000 0.00041 0.00041 2.09481 A3 2.09440 0.00188 0.00000 0.00024 0.00024 2.09464 A4 2.09440 -0.00583 0.00000 -0.00064 -0.00065 2.09374 A5 2.09440 0.00395 0.00000 0.00041 0.00041 2.09481 A6 2.09440 0.00188 0.00000 0.00024 0.00024 2.09464 A7 2.09440 0.11258 0.00000 0.00920 0.00920 2.10359 A8 2.09440 -0.18278 0.00000 -0.01513 -0.01513 2.07927 A9 2.09440 0.07020 0.00000 0.00593 0.00593 2.10032 A10 2.09440 -0.10675 0.00000 -0.00856 -0.00854 2.08585 A11 2.09440 0.76451 0.00000 0.06207 0.06206 2.15646 A12 2.09440 -0.65776 0.00000 -0.05351 -0.05352 2.04088 A13 2.09440 -0.10675 0.00000 -0.00856 -0.00854 2.08585 A14 2.09440 -0.65776 0.00000 -0.05351 -0.05352 2.04088 A15 2.09440 0.76451 0.00000 0.06207 0.06206 2.15646 A16 2.09440 0.11258 0.00000 0.00920 0.00920 2.10359 A17 2.09440 -0.18278 0.00000 -0.01513 -0.01513 2.07927 A18 2.09440 0.07020 0.00000 0.00593 0.00593 2.10032 A19 2.09440 1.48014 0.00000 0.12123 0.12123 2.21563 A20 2.09440 -0.72550 0.00000 -0.05940 -0.05940 2.03499 A21 2.09440 -0.75464 0.00000 -0.06183 -0.06183 2.03257 A22 2.09440 1.00693 0.00000 0.08179 0.08177 2.17616 A23 2.09440 -0.72560 0.00000 -0.05900 -0.05902 2.03537 A24 2.09440 -0.28133 0.00000 -0.02279 -0.02275 2.07165 A25 2.09440 0.07387 0.00000 0.00611 0.00612 2.10052 A26 2.09440 0.20566 0.00000 0.01714 0.01713 2.11152 A27 2.09440 -0.27953 0.00000 -0.02324 -0.02325 2.07114 A28 2.09440 0.07215 0.00000 0.00586 0.00584 2.10023 A29 2.09440 -0.03625 0.00000 -0.00295 -0.00293 2.09146 A30 2.09440 -0.03590 0.00000 -0.00292 -0.00290 2.09149 A31 2.09440 -0.05425 0.00000 -0.00458 -0.00462 2.08978 A32 2.09440 0.02776 0.00000 0.00234 0.00236 2.09676 A33 2.09440 0.02649 0.00000 0.00224 0.00226 2.09665 A34 2.09440 0.00510 0.00000 0.00030 0.00029 2.09468 A35 2.09440 -0.00239 0.00000 -0.00014 -0.00013 2.09427 A36 2.09440 -0.00272 0.00000 -0.00016 -0.00016 2.09424 A37 2.09440 0.18445 0.00000 0.01509 0.01512 2.10952 A38 2.09440 -0.09329 0.00000 -0.00764 -0.00765 2.08675 A39 2.09440 -0.09116 0.00000 -0.00746 -0.00747 2.08692 A40 2.09440 1.48014 0.00000 0.12123 0.12123 2.21563 A41 2.09440 -0.72550 0.00000 -0.05940 -0.05940 2.03499 A42 2.09440 -0.75464 0.00000 -0.06183 -0.06183 2.03257 A43 2.09440 1.00693 0.00000 0.08179 0.08177 2.17616 A44 2.09440 -0.72560 0.00000 -0.05900 -0.05902 2.03537 A45 2.09440 -0.28133 0.00000 -0.02279 -0.02275 2.07165 A46 2.09440 0.07387 0.00000 0.00611 0.00612 2.10052 A47 2.09440 0.20566 0.00000 0.01714 0.01713 2.11152 A48 2.09440 -0.27953 0.00000 -0.02324 -0.02325 2.07114 A49 2.09440 0.07215 0.00000 0.00586 0.00584 2.10023 A50 2.09440 -0.03625 0.00000 -0.00295 -0.00293 2.09146 A51 2.09440 -0.03590 0.00000 -0.00292 -0.00290 2.09149 A52 2.09440 -0.05425 0.00000 -0.00458 -0.00462 2.08978 A53 2.09440 0.02776 0.00000 0.00234 0.00236 2.09676 A54 2.09440 0.02649 0.00000 0.00224 0.00226 2.09665 A55 2.09440 0.00510 0.00000 0.00030 0.00029 2.09468 A56 2.09440 -0.00239 0.00000 -0.00014 -0.00013 2.09427 A57 2.09440 -0.00272 0.00000 -0.00016 -0.00016 2.09424 A58 2.09440 0.18445 0.00000 0.01509 0.01512 2.10952 A59 2.09440 -0.09329 0.00000 -0.00764 -0.00765 2.08675 A60 2.09440 -0.09116 0.00000 -0.00746 -0.00747 2.08692 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 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D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D65 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D72 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D73 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D77 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D80 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D83 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D84 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 1.480142 0.000450 NO RMS Force 0.270567 0.000300 NO Maximum Displacement 1.593007 0.001800 NO RMS Displacement 0.439849 0.001200 NO Predicted change in Energy=-1.095681D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446818 0.000000 0.002682 2 6 0 -0.446818 -0.000000 1.421818 3 6 0 0.783049 -0.000000 2.130809 4 6 0 2.023240 -0.000000 1.428844 5 6 0 2.023240 0.000000 -0.004344 6 6 0 0.783049 0.000000 -0.706309 7 1 0 0.767484 0.000000 -1.781736 8 6 0 3.205450 0.000000 -0.604987 9 6 0 3.476051 0.000000 -2.137690 10 6 0 2.459096 0.000000 -3.143963 11 6 0 2.812045 0.000000 -4.523938 12 6 0 4.177518 0.000000 -4.915163 13 6 0 5.193841 0.000000 -3.924170 14 6 0 4.843423 0.000000 -2.545471 15 1 0 5.629632 0.000000 -1.790665 16 1 0 6.242912 0.000000 -4.219650 17 1 0 4.443917 0.000000 -5.972012 18 1 0 2.030395 0.000000 -5.283494 19 1 0 1.414317 0.000000 -2.877243 20 1 0 4.081711 0.000000 0.042701 21 6 0 3.205450 -0.000000 2.029487 22 6 0 3.476051 -0.000000 3.562190 23 6 0 2.459096 -0.000000 4.568463 24 6 0 2.812045 -0.000000 5.948438 25 6 0 4.177518 -0.000000 6.339663 26 6 0 5.193841 -0.000000 5.348670 27 6 0 4.843423 -0.000000 3.969971 28 1 0 5.629632 -0.000000 3.215165 29 1 0 6.242912 -0.000000 5.644150 30 1 0 4.443917 -0.000000 7.396512 31 1 0 2.030395 -0.000000 6.707994 32 1 0 1.414317 -0.000000 4.301743 33 1 0 4.081711 -0.000000 1.381799 34 1 0 0.767484 -0.000000 3.206236 35 1 0 -1.390513 0.000000 1.967181 36 1 0 -1.390513 0.000000 -0.542681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419137 0.000000 3 C 2.457946 1.419591 0.000000 4 C 2.852214 2.470068 1.425072 0.000000 5 C 2.470068 2.852214 2.469201 1.433187 0.000000 6 C 1.419591 2.457946 2.837119 2.469201 1.425072 7 H 2.158397 3.425973 3.912576 3.447426 2.176246 8 C 3.702474 4.176960 3.654122 2.352464 1.326043 9 C 4.468791 5.297075 5.047014 3.851081 2.581052 10 C 4.283189 5.412088 5.534651 4.593532 3.169729 11 C 5.577676 6.780281 6.957190 6.004817 4.587913 12 C 6.750531 7.844859 7.821007 6.699801 5.362561 13 C 6.872931 7.771526 7.491185 6.221532 5.041601 14 C 5.871944 6.612566 6.193079 4.873254 3.796150 15 H 6.335561 6.873375 6.234367 4.834387 4.024550 16 H 7.910788 8.750922 8.374869 7.050610 5.964431 17 H 7.721156 8.864988 8.891438 7.786677 6.439933 18 H 5.837828 7.148272 7.518495 6.712341 5.279155 19 H 3.428963 4.684629 5.047681 4.348927 2.936722 20 H 4.528705 4.733871 3.904019 2.481671 2.059008 21 C 4.176960 3.702474 2.424519 1.326043 2.352464 22 C 5.297075 4.468791 3.049773 2.581052 3.851081 23 C 5.412088 4.283189 2.958258 3.169729 4.593532 24 C 6.780281 5.577676 4.323322 4.587913 6.004817 25 C 7.844859 6.750531 5.407113 5.362561 6.699801 26 C 7.771526 6.872931 5.459827 5.041601 6.221532 27 C 6.612566 5.871944 4.457483 3.796150 4.873254 28 H 6.873375 6.335561 4.966407 4.024550 4.834387 29 H 8.750922 7.910788 6.492585 5.964431 7.050610 30 H 8.864988 7.721156 6.413235 6.439933 7.786677 31 H 7.148272 5.837828 4.744101 5.279155 6.712341 32 H 4.684629 3.428963 2.260852 2.936722 4.348927 33 H 4.733871 4.528705 3.382630 2.059008 2.481671 34 H 3.425973 2.158397 1.075539 2.176246 3.447426 35 H 2.179409 1.089946 2.179713 3.455940 3.942160 36 H 1.089946 2.179409 3.445566 3.942160 3.455940 6 7 8 9 10 6 C 0.000000 7 H 1.075539 0.000000 8 C 2.424519 2.707104 0.000000 9 C 3.049773 2.731856 1.556408 0.000000 10 C 2.958258 2.171915 2.646403 1.430659 0.000000 11 C 4.323322 3.420512 3.938648 2.476910 1.424396 12 C 5.407113 4.631057 4.418431 2.864683 2.467817 13 C 5.459827 4.917586 3.869196 2.478368 2.843862 14 C 4.457483 4.146874 2.539377 1.426881 2.458294 15 H 4.966407 4.862156 2.698610 2.181361 3.447276 16 H 6.492585 5.993641 4.721437 3.462668 3.933747 17 H 6.413235 5.574457 5.508063 3.954590 3.455050 18 H 4.744101 3.722533 4.823814 3.462080 2.182057 19 H 2.260852 1.272214 2.893320 2.190362 1.078287 20 H 3.382630 3.783209 1.089648 2.262947 3.575991 21 C 3.654122 4.524278 2.634473 4.175954 5.227010 22 C 5.047014 5.991151 4.175954 5.699881 6.782824 23 C 5.534651 6.571650 5.227010 6.782824 7.712427 24 C 6.957190 7.995988 6.565223 8.113346 9.099250 25 C 7.821007 8.808260 7.012352 8.506325 9.638057 26 C 7.491185 8.392575 6.276920 7.680910 8.922088 27 C 6.193079 7.049497 4.859341 6.258852 7.502871 28 H 6.234367 6.972052 4.524403 5.769833 7.105689 29 H 8.374869 9.226272 6.948229 8.259089 9.568082 30 H 8.891438 9.887183 8.096776 9.583203 10.725723 31 H 7.518495 8.583149 7.406783 8.963038 9.861280 32 H 5.047681 6.117770 5.223423 6.761438 7.518650 33 H 3.904019 4.581708 2.171440 3.571222 4.807848 34 H 3.912576 4.987972 4.524278 5.991151 6.571650 35 H 3.445566 4.325660 5.266776 6.366587 6.398695 36 H 2.179713 2.488415 4.596385 5.121280 4.646091 11 12 13 14 15 11 C 0.000000 12 C 1.420413 0.000000 13 C 2.456150 1.419500 0.000000 14 C 2.835636 2.461477 1.422534 0.000000 15 H 3.925504 3.445449 2.177557 1.089888 0.000000 16 H 3.444334 2.179355 1.089889 2.182074 2.505210 17 H 2.181725 1.089908 2.180836 3.449752 4.346215 18 H 1.089908 2.178487 3.443131 3.925544 5.015412 19 H 2.159918 3.433423 3.921843 3.445118 4.353105 20 H 4.739857 4.958789 4.119817 2.697932 2.399436 21 C 6.565223 7.012352 6.276920 4.859341 4.524403 22 C 8.113346 8.506325 7.680910 6.258852 5.769833 23 C 9.099250 9.638057 8.922088 7.502871 7.105689 24 C 10.472377 10.949080 10.155852 8.733441 8.236050 25 C 10.949080 11.254826 10.314028 8.910052 8.258987 26 C 10.155852 10.314028 9.272839 7.901914 7.152623 27 C 8.733441 8.910052 7.901914 6.515442 5.814039 28 H 8.236050 8.258987 7.152623 5.814039 5.005831 29 H 10.731303 10.759411 9.625658 8.308337 7.460066 30 H 12.031631 12.314557 11.345493 9.950006 9.263377 31 H 11.259097 11.819810 11.092803 9.671594 9.229394 32 H 8.935675 9.622194 9.052648 7.657878 7.408530 33 H 6.040677 6.297691 5.421267 4.000457 3.529956 34 H 7.995988 8.808260 8.392575 7.049497 6.972052 35 H 7.732796 8.852663 8.835255 7.695842 7.962654 36 H 5.788946 7.079659 7.401904 6.547757 7.130211 16 17 18 19 20 16 H 0.000000 17 H 2.511405 0.000000 18 H 4.344774 2.509809 0.000000 19 H 5.011724 4.330828 2.483867 0.000000 20 H 4.778956 6.025609 5.707560 3.954878 0.000000 21 C 6.948229 8.096776 7.406783 5.223423 2.171440 22 C 8.259089 9.583203 8.963038 6.761438 3.571222 23 C 9.568082 10.725723 9.861280 7.518650 4.807848 24 C 10.731303 12.031631 11.259097 8.935675 6.040677 25 C 10.759411 12.314557 11.819810 9.622194 6.297691 26 C 9.625658 11.345493 11.092803 9.052648 5.421267 27 C 8.308337 9.950006 9.671594 7.657878 4.000457 28 H 7.460066 9.263377 9.229394 7.408530 3.529956 29 H 9.863800 11.754642 11.711477 9.794358 6.003917 30 H 11.754642 13.368524 12.907658 10.711139 7.362726 31 H 11.711477 12.907658 11.991487 9.605015 6.973810 32 H 9.794358 10.711139 9.605015 7.178985 5.025378 33 H 6.003917 7.362726 6.973810 5.025378 1.339098 34 H 9.226272 9.887183 8.583149 6.117770 4.581708 35 H 9.825786 9.852480 8.017163 5.597814 5.800764 36 H 8.472855 7.969831 5.846188 3.649281 5.503445 21 22 23 24 25 21 C 0.000000 22 C 1.556408 0.000000 23 C 2.646403 1.430659 0.000000 24 C 3.938648 2.476910 1.424396 0.000000 25 C 4.418431 2.864683 2.467817 1.420413 0.000000 26 C 3.869196 2.478368 2.843862 2.456150 1.419500 27 C 2.539377 1.426881 2.458294 2.835636 2.461477 28 H 2.698610 2.181361 3.447276 3.925504 3.445449 29 H 4.721437 3.462668 3.933747 3.444334 2.179355 30 H 5.508063 3.954590 3.455050 2.181725 1.089908 31 H 4.823814 3.462080 2.182057 1.089908 2.178487 32 H 2.893320 2.190362 1.078287 2.159918 3.433423 33 H 1.089648 2.262947 3.575991 4.739857 4.958789 34 H 2.707104 2.731856 2.171915 3.420512 4.631057 35 H 4.596385 5.121280 4.646091 5.788946 7.079659 36 H 5.266776 6.366587 6.398695 7.732796 8.852663 26 27 28 29 30 26 C 0.000000 27 C 1.422534 0.000000 28 H 2.177557 1.089888 0.000000 29 H 1.089889 2.182074 2.505210 0.000000 30 H 2.180836 3.449752 4.346215 2.511405 0.000000 31 H 3.443131 3.925544 5.015412 4.344774 2.509809 32 H 3.921843 3.445118 4.353105 5.011724 4.330828 33 H 4.119817 2.697932 2.399436 4.778956 6.025609 34 H 4.917586 4.146874 4.862156 5.993641 5.574457 35 H 7.401904 6.547757 7.130211 8.472855 7.969831 36 H 8.835255 7.695842 7.962654 9.825786 9.852480 31 32 33 34 35 31 H 0.000000 32 H 2.483867 0.000000 33 H 5.707560 3.954878 0.000000 34 H 3.722533 1.272214 3.783209 0.000000 35 H 5.846188 3.649281 5.503445 2.488415 0.000000 36 H 8.017163 5.597814 5.800764 4.325660 2.509863 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.709568 3.305365 2 6 0 -0.000000 -0.709568 3.305365 3 6 0 0.000000 -1.418559 2.075499 4 6 0 0.000000 -0.716594 0.835307 5 6 0 0.000000 0.716594 0.835307 6 6 0 0.000000 1.418559 2.075499 7 1 0 0.000000 2.493986 2.091063 8 6 0 0.000000 1.317237 -0.346902 9 6 0 0.000000 2.849940 -0.617504 10 6 0 0.000000 3.856213 0.399452 11 6 0 0.000000 5.236188 0.046503 12 6 0 0.000000 5.627413 -1.318971 13 6 0 0.000000 4.636420 -2.335293 14 6 0 0.000000 3.257721 -1.984875 15 1 0 0.000000 2.502915 -2.771084 16 1 0 0.000000 4.931900 -3.384364 17 1 0 0.000000 6.684262 -1.585369 18 1 0 0.000000 5.995744 0.828152 19 1 0 0.000000 3.589493 1.444230 20 1 0 0.000000 0.669549 -1.223163 21 6 0 -0.000000 -1.317237 -0.346902 22 6 0 -0.000000 -2.849940 -0.617504 23 6 0 -0.000000 -3.856213 0.399452 24 6 0 -0.000000 -5.236188 0.046503 25 6 0 -0.000000 -5.627413 -1.318971 26 6 0 -0.000000 -4.636420 -2.335293 27 6 0 -0.000000 -3.257721 -1.984875 28 1 0 -0.000000 -2.502915 -2.771084 29 1 0 -0.000000 -4.931900 -3.384364 30 1 0 -0.000000 -6.684262 -1.585369 31 1 0 -0.000000 -5.995744 0.828152 32 1 0 -0.000000 -3.589493 1.444230 33 1 0 -0.000000 -0.669549 -1.223163 34 1 0 -0.000000 -2.493986 2.091063 35 1 0 0.000000 -1.254931 4.249061 36 1 0 0.000000 1.254931 4.249061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6624526 0.1618976 0.1301019 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1292.7552616138 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 2.63D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (B1) (A1) (A2) (A2) Virtual (B1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.637011643 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0104 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 0.041588614 0.000000000 -0.033968407 2 6 0.041588614 0.000000000 0.033968407 3 6 -0.067550851 -0.000000000 -0.029741552 4 6 -0.022099717 -0.000000000 0.014674517 5 6 -0.022099717 -0.000000000 -0.014674517 6 6 -0.067550851 -0.000000000 0.029741552 7 1 -0.011804402 0.000000000 0.020206378 8 6 0.038380462 0.000000000 -0.095324803 9 6 -0.000917154 -0.000000000 0.034448466 10 6 0.028378313 0.000000000 -0.025518113 11 6 0.015154759 0.000000000 0.019594730 12 6 -0.004439865 0.000000000 0.016994783 13 6 -0.019425760 0.000000000 0.009833338 14 6 -0.009384911 -0.000000000 -0.022236881 15 1 -0.002133491 -0.000000000 -0.001240731 16 1 -0.002294572 0.000000000 0.001091663 17 1 -0.000560588 0.000000000 0.002467763 18 1 0.001286236 0.000000000 0.002282382 19 1 0.012899481 -0.000000000 -0.018883201 20 1 0.000194062 -0.000000000 -0.030488696 21 6 0.038380462 -0.000000000 0.095324803 22 6 -0.000917154 -0.000000000 -0.034448466 23 6 0.028378313 -0.000000000 0.025518113 24 6 0.015154759 -0.000000000 -0.019594730 25 6 -0.004439865 0.000000000 -0.016994783 26 6 -0.019425760 0.000000000 -0.009833338 27 6 -0.009384911 0.000000000 0.022236881 28 1 -0.002133491 -0.000000000 0.001240731 29 1 -0.002294572 0.000000000 -0.001091663 30 1 -0.000560588 0.000000000 -0.002467763 31 1 0.001286236 0.000000000 -0.002282382 32 1 0.012899481 -0.000000000 0.018883201 33 1 0.000194062 -0.000000000 0.030488696 34 1 -0.011804402 0.000000000 -0.020206378 35 1 0.002729385 -0.000000000 -0.000349231 36 1 0.002729385 -0.000000000 0.000349231 ------------------------------------------------------------------- Cartesian Forces: Max 0.095324803 RMS 0.022048417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114768518 RMS 0.025525917 Search for a local minimum. Step number 2 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-1.10D+00 R= 3.44D-01 Trust test= 3.44D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01282 0.01282 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01767 0.01767 0.02216 Eigenvalues --- 0.02263 0.03293 0.03293 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22481 0.23280 0.23472 0.23778 0.24476 Eigenvalues --- 0.24976 0.25000 0.25000 0.28371 0.28519 Eigenvalues --- 0.34299 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38255 0.38350 0.38376 0.38471 Eigenvalues --- 0.38626 0.38636 0.41729 0.41771 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.62337 Eigenvalues --- 0.64754 11.51456 RFO step: Lambda=-2.55273619D-01 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.66842. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.19956723 RMS(Int)= 0.00613973 Iteration 2 RMS(Cart)= 0.01265389 RMS(Int)= 0.00006869 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00006864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006864 ClnCor: largest displacement from symmetrization is 9.69D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68178 -0.00794 -0.00677 -0.00128 -0.00827 2.67351 R2 2.68264 -0.05915 -0.00620 -0.05715 -0.06347 2.61917 R3 2.05970 -0.00254 -0.00007 -0.00302 -0.00309 2.05661 R4 2.68264 -0.05915 -0.00620 -0.05715 -0.06347 2.61917 R5 2.05970 -0.00254 -0.00007 -0.00302 -0.00309 2.05661 R6 2.69300 0.02636 0.00072 0.02964 0.03046 2.72346 R7 2.03247 -0.02003 -0.01827 0.00522 -0.01304 2.01943 R8 2.70833 0.11326 0.01097 0.11103 0.12222 2.83055 R9 2.50586 0.09940 0.02153 0.04935 0.07088 2.57674 R10 2.69300 0.02636 0.00072 0.02964 0.03046 2.72346 R11 2.50586 0.09940 0.02153 0.04935 0.07088 2.57674 R12 2.03247 -0.02003 -0.01827 0.00522 -0.01304 2.01943 R13 2.94118 -0.01532 0.02073 -0.05597 -0.03525 2.90594 R14 2.05914 -0.01797 -0.00044 -0.02144 -0.02188 2.03726 R15 2.70355 -0.00640 0.00778 -0.01921 -0.01141 2.69215 R16 2.69641 -0.01169 0.00301 -0.01752 -0.01448 2.68193 R17 2.69172 -0.02525 -0.00013 -0.02761 -0.02775 2.66397 R18 2.03767 -0.01717 -0.01480 0.00307 -0.01173 2.02594 R19 2.68419 -0.02700 -0.00516 -0.02182 -0.02701 2.65718 R20 2.05963 -0.00251 -0.00012 -0.00291 -0.00303 2.05660 R21 2.68247 -0.02895 -0.00632 -0.02222 -0.02855 2.65391 R22 2.05963 -0.00253 -0.00012 -0.00293 -0.00305 2.05658 R23 2.68820 -0.02795 -0.00248 -0.02703 -0.02950 2.65870 R24 2.05959 -0.00250 -0.00014 -0.00286 -0.00300 2.05659 R25 2.05959 -0.00240 -0.00014 -0.00273 -0.00287 2.05672 R26 2.94118 -0.01532 0.02073 -0.05597 -0.03525 2.90594 R27 2.05914 -0.01797 -0.00044 -0.02144 -0.02188 2.03726 R28 2.70355 -0.00640 0.00778 -0.01921 -0.01141 2.69215 R29 2.69641 -0.01169 0.00301 -0.01752 -0.01448 2.68193 R30 2.69172 -0.02525 -0.00013 -0.02761 -0.02775 2.66397 R31 2.03767 -0.01717 -0.01480 0.00307 -0.01173 2.02594 R32 2.68419 -0.02700 -0.00516 -0.02182 -0.02701 2.65718 R33 2.05963 -0.00251 -0.00012 -0.00291 -0.00303 2.05660 R34 2.68247 -0.02895 -0.00632 -0.02222 -0.02855 2.65391 R35 2.05963 -0.00253 -0.00012 -0.00293 -0.00305 2.05658 R36 2.68820 -0.02795 -0.00248 -0.02703 -0.02950 2.65870 R37 2.05959 -0.00250 -0.00014 -0.00286 -0.00300 2.05659 R38 2.05959 -0.00240 -0.00014 -0.00273 -0.00287 2.05672 A1 2.09374 0.00891 -0.00044 0.00647 0.00569 2.09943 A2 2.09481 -0.00336 0.00028 -0.00137 -0.00093 2.09388 A3 2.09464 -0.00555 0.00016 -0.00509 -0.00476 2.08987 A4 2.09374 0.00891 -0.00044 0.00647 0.00569 2.09943 A5 2.09481 -0.00336 0.00028 -0.00137 -0.00093 2.09388 A6 2.09464 -0.00555 0.00016 -0.00509 -0.00476 2.08987 A7 2.10359 0.02625 0.00615 0.02949 0.03563 2.13922 A8 2.07927 -0.02542 -0.01011 -0.02405 -0.03416 2.04511 A9 2.10032 -0.00083 0.00396 -0.00544 -0.00147 2.09885 A10 2.08585 -0.03516 -0.00571 -0.03596 -0.04132 2.04453 A11 2.15646 0.00390 0.04148 -0.06829 -0.02698 2.12948 A12 2.04088 0.03126 -0.03577 0.10425 0.06830 2.10918 A13 2.08585 -0.03516 -0.00571 -0.03596 -0.04132 2.04453 A14 2.04088 0.03126 -0.03577 0.10425 0.06830 2.10918 A15 2.15646 0.00390 0.04148 -0.06829 -0.02698 2.12948 A16 2.10359 0.02625 0.00615 0.02949 0.03563 2.13922 A17 2.07927 -0.02542 -0.01011 -0.02405 -0.03416 2.04511 A18 2.10032 -0.00083 0.00396 -0.00544 -0.00147 2.09885 A19 2.21563 0.11477 0.08104 0.03876 0.11979 2.33542 A20 2.03499 -0.03202 -0.03971 0.02462 -0.01509 2.01990 A21 2.03257 -0.08275 -0.04133 -0.06338 -0.10470 1.92786 A22 2.17616 0.07924 0.05466 0.02297 0.07760 2.25376 A23 2.03537 -0.05488 -0.03945 -0.01354 -0.05301 1.98236 A24 2.07165 -0.02436 -0.01520 -0.00944 -0.02459 2.04706 A25 2.10052 0.00642 0.00409 0.00323 0.00733 2.10785 A26 2.11152 0.01218 0.01145 0.00156 0.01301 2.12453 A27 2.07114 -0.01860 -0.01554 -0.00479 -0.02034 2.05080 A28 2.10023 0.00687 0.00390 0.00351 0.00737 2.10760 A29 2.09146 -0.00420 -0.00196 -0.00311 -0.00505 2.08642 A30 2.09149 -0.00267 -0.00194 -0.00041 -0.00233 2.08916 A31 2.08978 -0.00502 -0.00309 -0.00356 -0.00670 2.08308 A32 2.09676 0.00257 0.00158 0.00182 0.00343 2.10019 A33 2.09665 0.00245 0.00151 0.00173 0.00327 2.09992 A34 2.09468 0.00041 0.00019 -0.00058 -0.00040 2.09428 A35 2.09427 0.00023 -0.00009 0.00107 0.00099 2.09525 A36 2.09424 -0.00065 -0.00010 -0.00048 -0.00058 2.09366 A37 2.10952 0.01568 0.01011 0.00683 0.01698 2.12650 A38 2.08675 -0.00844 -0.00511 -0.00438 -0.00952 2.07723 A39 2.08692 -0.00724 -0.00499 -0.00245 -0.00746 2.07946 A40 2.21563 0.11477 0.08104 0.03876 0.11979 2.33542 A41 2.03499 -0.03202 -0.03971 0.02462 -0.01509 2.01990 A42 2.03257 -0.08275 -0.04133 -0.06338 -0.10470 1.92786 A43 2.17616 0.07924 0.05466 0.02297 0.07760 2.25376 A44 2.03537 -0.05488 -0.03945 -0.01354 -0.05301 1.98236 A45 2.07165 -0.02436 -0.01520 -0.00944 -0.02459 2.04706 A46 2.10052 0.00642 0.00409 0.00323 0.00733 2.10785 A47 2.11152 0.01218 0.01145 0.00156 0.01301 2.12453 A48 2.07114 -0.01860 -0.01554 -0.00479 -0.02034 2.05080 A49 2.10023 0.00687 0.00390 0.00351 0.00737 2.10760 A50 2.09146 -0.00420 -0.00196 -0.00311 -0.00505 2.08642 A51 2.09149 -0.00267 -0.00194 -0.00041 -0.00233 2.08916 A52 2.08978 -0.00502 -0.00309 -0.00356 -0.00670 2.08308 A53 2.09676 0.00257 0.00158 0.00182 0.00343 2.10019 A54 2.09665 0.00245 0.00151 0.00173 0.00327 2.09992 A55 2.09468 0.00041 0.00019 -0.00058 -0.00040 2.09428 A56 2.09427 0.00023 -0.00009 0.00107 0.00099 2.09525 A57 2.09424 -0.00065 -0.00010 -0.00048 -0.00058 2.09366 A58 2.10952 0.01568 0.01011 0.00683 0.01698 2.12650 A59 2.08675 -0.00844 -0.00511 -0.00438 -0.00952 2.07723 A60 2.08692 -0.00724 -0.00499 -0.00245 -0.00746 2.07946 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D57 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D65 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D66 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D67 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D72 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D73 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D74 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D85 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D88 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.114769 0.000450 NO RMS Force 0.025526 0.000300 NO Maximum Displacement 0.691300 0.001800 NO RMS Displacement 0.197346 0.001200 NO Predicted change in Energy=-1.188682D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602540 0.000000 0.004870 2 6 0 -0.602540 -0.000000 1.419630 3 6 0 0.594271 -0.000000 2.118671 4 6 0 1.876746 -0.000000 1.461181 5 6 0 1.876746 0.000000 -0.036681 6 6 0 0.594271 0.000000 -0.694171 7 1 0 0.536250 0.000000 -1.761231 8 6 0 3.047408 0.000000 -0.735839 9 6 0 3.392356 0.000000 -2.234406 10 6 0 2.517115 0.000000 -3.358462 11 6 0 3.029723 0.000000 -4.671671 12 6 0 4.416827 0.000000 -4.902144 13 6 0 5.296542 0.000000 -3.807424 14 6 0 4.787273 0.000000 -2.495908 15 1 0 5.481527 0.000000 -1.657719 16 1 0 6.372218 0.000000 -3.972721 17 1 0 4.805032 0.000000 -5.918847 18 1 0 2.342852 0.000000 -5.515840 19 1 0 1.451264 0.000000 -3.243063 20 1 0 3.947212 0.000000 -0.142049 21 6 0 3.047408 -0.000000 2.160339 22 6 0 3.392356 -0.000000 3.658906 23 6 0 2.517115 -0.000000 4.782962 24 6 0 3.029723 -0.000000 6.096171 25 6 0 4.416827 -0.000000 6.326644 26 6 0 5.296542 -0.000000 5.231924 27 6 0 4.787273 -0.000000 3.920408 28 1 0 5.481527 -0.000000 3.082219 29 1 0 6.372218 -0.000000 5.397221 30 1 0 4.805032 -0.000000 7.343347 31 1 0 2.342852 -0.000000 6.940340 32 1 0 1.451264 -0.000000 4.667563 33 1 0 3.947212 -0.000000 1.566549 34 1 0 0.536250 -0.000000 3.185731 35 1 0 -1.545327 -0.000000 1.963300 36 1 0 -1.545327 0.000000 -0.538800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414761 0.000000 3 C 2.429097 1.386007 0.000000 4 C 2.875361 2.479634 1.441192 0.000000 5 C 2.479634 2.875361 2.508044 1.497863 0.000000 6 C 1.386007 2.429097 2.812842 2.508044 1.441192 7 H 2.101417 3.378568 3.880336 3.490110 2.184262 8 C 3.724348 4.238887 3.763788 2.489447 1.363550 9 C 4.579688 5.413979 5.174800 3.994301 2.669657 10 C 4.587401 5.706348 5.804853 4.861999 3.382942 11 C 5.921433 7.092058 7.213887 6.240291 4.776242 12 C 7.019461 8.072105 7.993984 6.851564 5.488601 13 C 7.023728 7.881704 7.565048 6.281179 5.090531 14 C 5.941715 6.661946 6.235030 4.912202 3.810376 15 H 6.307145 6.818061 6.176277 4.766759 3.952495 16 H 8.029226 8.816161 8.395815 7.052415 5.975087 17 H 8.020738 9.115650 9.073709 7.939753 6.570748 18 H 6.257281 7.534991 7.832196 6.992573 5.498948 19 H 3.842808 5.094980 5.429791 4.723447 3.234489 20 H 4.552123 4.810310 4.043893 2.618621 2.073145 21 C 4.238887 3.724348 2.453490 1.363550 2.489447 22 C 5.413979 4.579688 3.193994 2.669657 3.994301 23 C 5.706348 4.587401 3.285692 3.382942 4.861999 24 C 7.092058 5.921433 4.663897 4.776242 6.240291 25 C 8.072105 7.019461 5.684978 5.488601 6.851564 26 C 7.881704 7.023728 5.639477 5.090531 6.281179 27 C 6.661946 5.941715 4.563718 3.810376 4.912202 28 H 6.818061 6.307145 4.981335 3.952495 4.766759 29 H 8.816161 8.029226 6.643309 5.975087 7.052415 30 H 9.115650 8.020738 6.710271 6.570748 7.939753 31 H 7.534991 6.257281 5.128940 5.498948 6.992573 32 H 5.094980 3.842808 2.689105 3.234489 4.723447 33 H 4.810310 4.552123 3.398095 2.073145 2.618621 34 H 3.378568 2.101417 1.068636 2.184262 3.490110 35 H 2.173545 1.088312 2.145232 3.458714 3.963648 36 H 1.088312 2.173545 3.411749 3.963648 3.458714 6 7 8 9 10 6 C 0.000000 7 H 1.068636 0.000000 8 C 2.453490 2.712442 0.000000 9 C 3.193994 2.895036 1.537756 0.000000 10 C 3.285692 2.544596 2.675699 1.424622 0.000000 11 C 4.663897 3.832501 3.935872 2.464095 1.409711 12 C 5.684978 4.992415 4.385591 2.857686 2.447828 13 C 5.639477 5.181437 3.806999 2.469881 2.815455 14 C 4.563718 4.314040 2.474869 1.419217 2.428501 15 H 4.981335 4.946360 2.602845 2.167304 3.417641 16 H 6.643309 6.240929 4.640233 3.449828 3.903733 17 H 6.710271 5.958881 5.472917 3.945980 3.433676 18 H 5.128940 4.166641 4.831647 3.445180 2.164405 19 H 2.689105 1.741573 2.972179 2.187516 1.072080 20 H 3.398095 3.775766 1.078069 2.164676 3.520013 21 C 3.763788 4.656675 2.896177 4.408262 5.544220 22 C 5.174800 6.126600 4.408262 5.893312 7.071740 23 C 5.804853 6.837418 5.544220 7.071740 8.141424 24 C 7.213887 8.243554 6.832033 8.338466 9.468519 25 C 7.993984 8.970652 7.194023 8.622130 9.869660 26 C 7.565048 8.459586 6.377523 7.705323 9.028840 27 C 6.235030 7.095930 4.970691 6.310906 7.624669 28 H 6.176277 6.922050 4.527969 5.712368 7.090142 29 H 8.395815 9.235905 6.976301 8.192759 9.566807 30 H 9.073709 10.055637 8.268161 9.681374 10.943641 31 H 7.832196 8.887134 7.708444 9.234578 10.300276 32 H 5.429791 6.493585 5.634219 7.169729 8.096488 33 H 4.043893 4.765373 2.471970 3.841240 5.128442 34 H 3.880336 4.946962 4.656675 6.126600 6.837418 35 H 3.411749 4.266743 5.327153 6.480852 6.695116 36 H 2.145232 2.413980 4.596959 5.220708 4.945091 11 12 13 14 15 11 C 0.000000 12 C 1.406121 0.000000 13 C 2.425983 1.404390 0.000000 14 C 2.796950 2.434584 1.406922 0.000000 15 H 3.885261 3.414656 2.157649 1.088370 0.000000 16 H 3.414792 2.165036 1.088301 2.166339 2.480435 17 H 2.169601 1.088295 2.167877 3.422985 4.314494 18 H 1.088307 2.162867 3.412180 3.885252 4.973568 19 H 2.128956 3.398105 3.886473 3.418654 4.330859 20 H 4.621608 4.783204 3.905850 2.499271 2.156706 21 C 6.832033 7.194023 6.377523 4.970691 4.527969 22 C 8.338466 8.622130 7.705323 6.310906 5.712368 23 C 9.468519 9.869660 9.028840 7.624669 7.090142 24 C 10.767842 11.085441 10.159708 8.769995 8.132291 25 C 11.085441 11.228788 10.172179 8.830326 8.055038 26 C 10.159708 10.172179 9.039347 7.744594 6.892126 27 C 8.769995 8.830326 7.744594 6.416316 5.621165 28 H 8.132291 8.055038 6.892126 5.621165 4.739938 29 H 10.609187 10.483342 9.267284 8.050685 7.110943 30 H 12.145467 12.251643 11.161598 9.839271 9.026452 31 H 11.632308 12.022720 11.146242 9.747716 9.153027 32 H 9.471685 10.018675 9.306533 7.902169 7.500148 33 H 6.305330 6.485718 5.540783 4.148405 3.570719 34 H 8.243554 8.970652 8.459586 7.095930 6.922050 35 H 8.059400 9.092943 8.950554 7.745086 7.904964 36 H 6.165363 7.388237 7.582551 6.628129 7.115382 16 17 18 19 20 16 H 0.000000 17 H 2.498696 0.000000 18 H 4.314742 2.494943 0.000000 19 H 4.974755 4.290405 2.441403 0.000000 20 H 4.533729 5.840141 5.608172 3.980709 0.000000 21 C 6.976301 8.268161 7.708444 5.634219 2.471970 22 C 8.192759 9.681374 9.234578 7.169729 3.841240 23 C 9.566807 10.943641 10.300276 8.096488 5.128442 24 C 10.609187 12.145467 11.632308 9.471685 6.305330 25 C 10.483342 12.251643 12.022720 10.018675 6.485718 26 C 9.267284 11.161598 11.146242 9.306533 5.540783 27 C 8.050685 9.839271 9.747716 7.902169 4.148405 28 H 7.110943 9.026452 9.153027 7.500148 3.570719 29 H 9.369941 11.424073 11.633171 9.943354 6.046831 30 H 11.424073 13.262194 13.092785 11.104946 7.534388 31 H 11.633171 13.092785 12.456180 10.222359 7.261832 32 H 9.943354 11.104946 10.222359 7.910626 5.418683 33 H 6.046831 7.534388 7.261832 5.418683 1.708599 34 H 9.235905 10.055637 8.887134 6.493585 4.765373 35 H 9.895648 10.122020 8.429441 6.007143 5.882217 36 H 8.630140 8.322977 6.315763 4.036408 5.506849 21 22 23 24 25 21 C 0.000000 22 C 1.537756 0.000000 23 C 2.675699 1.424622 0.000000 24 C 3.935872 2.464095 1.409711 0.000000 25 C 4.385591 2.857686 2.447828 1.406121 0.000000 26 C 3.806999 2.469881 2.815455 2.425983 1.404390 27 C 2.474869 1.419217 2.428501 2.796950 2.434584 28 H 2.602845 2.167304 3.417641 3.885261 3.414656 29 H 4.640233 3.449828 3.903733 3.414792 2.165036 30 H 5.472917 3.945980 3.433676 2.169601 1.088295 31 H 4.831647 3.445180 2.164405 1.088307 2.162867 32 H 2.972179 2.187516 1.072080 2.128956 3.398105 33 H 1.078069 2.164676 3.520013 4.621608 4.783204 34 H 2.712442 2.895036 2.544596 3.832501 4.992415 35 H 4.596959 5.220708 4.945091 6.165363 7.388237 36 H 5.327153 6.480852 6.695116 8.059400 9.092943 26 27 28 29 30 26 C 0.000000 27 C 1.406922 0.000000 28 H 2.157649 1.088370 0.000000 29 H 1.088301 2.166339 2.480435 0.000000 30 H 2.167877 3.422985 4.314494 2.498696 0.000000 31 H 3.412180 3.885252 4.973568 4.314742 2.494943 32 H 3.886473 3.418654 4.330859 4.974755 4.290405 33 H 3.905850 2.499271 2.156706 4.533729 5.840141 34 H 5.181437 4.314040 4.946360 6.240929 5.958881 35 H 7.582551 6.628129 7.115382 8.630140 8.322977 36 H 8.950554 7.745086 7.904964 9.895648 10.122020 31 32 33 34 35 31 H 0.000000 32 H 2.441403 0.000000 33 H 5.608172 3.980709 0.000000 34 H 4.166641 1.741573 3.775766 0.000000 35 H 6.315763 4.036408 5.506849 2.413980 0.000000 36 H 8.429441 6.007143 5.882217 4.266743 2.502100 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.707380 3.448501 2 6 0 -0.000000 -0.707380 3.448501 3 6 0 0.000000 -1.406421 2.251690 4 6 0 0.000000 -0.748931 0.969215 5 6 0 0.000000 0.748931 0.969215 6 6 0 0.000000 1.406421 2.251690 7 1 0 0.000000 2.473481 2.309711 8 6 0 0.000000 1.448089 -0.201447 9 6 0 0.000000 2.946656 -0.546395 10 6 0 0.000000 4.070712 0.328846 11 6 0 0.000000 5.383921 -0.183762 12 6 0 0.000000 5.614394 -1.570866 13 6 0 0.000000 4.519674 -2.450581 14 6 0 0.000000 3.208158 -1.941312 15 1 0 0.000000 2.369969 -2.635566 16 1 0 0.000000 4.684971 -3.526256 17 1 0 0.000000 6.631097 -1.959070 18 1 0 0.000000 6.228090 0.503109 19 1 0 0.000000 3.955313 1.394697 20 1 0 0.000000 0.854299 -1.101251 21 6 0 -0.000000 -1.448089 -0.201447 22 6 0 -0.000000 -2.946656 -0.546395 23 6 0 -0.000000 -4.070712 0.328846 24 6 0 -0.000000 -5.383921 -0.183762 25 6 0 -0.000000 -5.614394 -1.570866 26 6 0 -0.000000 -4.519674 -2.450581 27 6 0 -0.000000 -3.208158 -1.941312 28 1 0 -0.000000 -2.369969 -2.635566 29 1 0 -0.000000 -4.684971 -3.526256 30 1 0 -0.000000 -6.631097 -1.959070 31 1 0 -0.000000 -6.228090 0.503109 32 1 0 -0.000000 -3.955313 1.394697 33 1 0 -0.000000 -0.854299 -1.101251 34 1 0 -0.000000 -2.473481 2.309711 35 1 0 0.000000 -1.251050 4.391288 36 1 0 0.000000 1.251050 4.391288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6028790 0.1584414 0.1254675 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1276.8902233658 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 3.14D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A2) Virtual (B1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (B1) (A2) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (B1) (A2) (B1) (A2) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A2) (B1) (A2) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.700442358 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0106 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 0.021245189 0.000000000 -0.025137807 2 6 0.021245189 0.000000000 0.025137807 3 6 -0.031030816 -0.000000000 -0.018933119 4 6 -0.003017716 -0.000000000 0.002280334 5 6 -0.003017716 -0.000000000 -0.002280334 6 6 -0.031030816 -0.000000000 0.018933119 7 1 0.001525979 0.000000000 -0.006174519 8 6 0.007816131 0.000000000 -0.045734006 9 6 -0.004828102 -0.000000000 0.029155657 10 6 0.017947811 0.000000000 -0.005571105 11 6 0.004959624 0.000000000 0.011876311 12 6 -0.003047349 0.000000000 0.006761607 13 6 -0.009446283 0.000000000 0.005619661 14 6 -0.000766844 -0.000000000 -0.013487328 15 1 -0.000753323 -0.000000000 -0.000943472 16 1 -0.001108195 0.000000000 0.000784140 17 1 -0.000596905 0.000000000 0.001192090 18 1 0.000014348 0.000000000 0.001567169 19 1 -0.005325054 -0.000000000 0.000455433 20 1 0.005104879 -0.000000000 -0.003304849 21 6 0.007816131 -0.000000000 0.045734006 22 6 -0.004828102 -0.000000000 -0.029155657 23 6 0.017947811 -0.000000000 0.005571105 24 6 0.004959624 -0.000000000 -0.011876311 25 6 -0.003047349 0.000000000 -0.006761607 26 6 -0.009446283 0.000000000 -0.005619661 27 6 -0.000766844 -0.000000000 0.013487328 28 1 -0.000753323 -0.000000000 0.000943472 29 1 -0.001108195 0.000000000 -0.000784140 30 1 -0.000596905 0.000000000 -0.001192090 31 1 0.000014348 0.000000000 -0.001567169 32 1 -0.005325054 -0.000000000 -0.000455433 33 1 0.005104879 -0.000000000 0.003304849 34 1 0.001525979 0.000000000 0.006174519 35 1 0.001306627 -0.000000000 -0.000110237 36 1 0.001306627 -0.000000000 0.000110237 ------------------------------------------------------------------- Cartesian Forces: Max 0.045734006 RMS 0.010918363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037118596 RMS 0.006198420 Search for a local minimum. Step number 3 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.34D-02 DEPred=-1.19D-01 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1135D+00 Trust test= 5.34D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01268 0.01268 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01825 0.01825 0.02238 Eigenvalues --- 0.02280 0.03293 0.03293 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.16407 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22537 0.23316 0.23459 0.23964 0.24429 Eigenvalues --- 0.25000 0.25000 0.27069 0.28519 0.29538 Eigenvalues --- 0.34243 0.34802 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34987 0.38227 0.38252 0.38436 0.38456 Eigenvalues --- 0.38627 0.40259 0.41309 0.41764 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.52382 0.64754 Eigenvalues --- 0.78175 1.23883 RFO step: Lambda=-2.13839034D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.32981. Iteration 1 RMS(Cart)= 0.11539132 RMS(Int)= 0.00144476 Iteration 2 RMS(Cart)= 0.00362932 RMS(Int)= 0.00003276 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00003275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003275 ClnCor: largest displacement from symmetrization is 7.25D-10 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67351 0.01234 -0.00273 0.03643 0.03360 2.70711 R2 2.61917 -0.02587 -0.02093 -0.05099 -0.07198 2.54719 R3 2.05661 -0.00119 -0.00102 -0.00285 -0.00387 2.05274 R4 2.61917 -0.02587 -0.02093 -0.05099 -0.07198 2.54719 R5 2.05661 -0.00119 -0.00102 -0.00285 -0.00387 2.05274 R6 2.72346 0.00616 0.01005 0.00591 0.01600 2.73946 R7 2.01943 0.00608 -0.00430 0.02247 0.01817 2.03760 R8 2.83055 0.01384 0.04031 -0.00975 0.03067 2.86122 R9 2.57674 0.01452 0.02338 -0.00304 0.02034 2.59707 R10 2.72346 0.00616 0.01005 0.00591 0.01600 2.73946 R11 2.57674 0.01452 0.02338 -0.00304 0.02034 2.59707 R12 2.01943 0.00608 -0.00430 0.02247 0.01817 2.03760 R13 2.90594 -0.03712 -0.01162 -0.13676 -0.14838 2.75756 R14 2.03726 0.00244 -0.00722 0.01844 0.01122 2.04848 R15 2.69215 -0.01201 -0.00376 -0.02903 -0.03278 2.65937 R16 2.68193 -0.00591 -0.00478 -0.01010 -0.01488 2.66705 R17 2.66397 -0.01480 -0.00915 -0.03180 -0.04095 2.62302 R18 2.02594 0.00534 -0.00387 0.02021 0.01634 2.04228 R19 2.65718 -0.00955 -0.00891 -0.01750 -0.02641 2.63077 R20 2.05660 -0.00122 -0.00100 -0.00303 -0.00403 2.05257 R21 2.65391 -0.00941 -0.00942 -0.01636 -0.02579 2.62813 R22 2.05658 -0.00133 -0.00100 -0.00338 -0.00439 2.05219 R23 2.65870 -0.01445 -0.00973 -0.02996 -0.03970 2.61899 R24 2.05659 -0.00121 -0.00099 -0.00301 -0.00400 2.05259 R25 2.05672 -0.00121 -0.00095 -0.00305 -0.00399 2.05273 R26 2.90594 -0.03712 -0.01162 -0.13676 -0.14838 2.75756 R27 2.03726 0.00244 -0.00722 0.01844 0.01122 2.04848 R28 2.69215 -0.01201 -0.00376 -0.02903 -0.03278 2.65937 R29 2.68193 -0.00591 -0.00478 -0.01010 -0.01488 2.66705 R30 2.66397 -0.01480 -0.00915 -0.03180 -0.04095 2.62302 R31 2.02594 0.00534 -0.00387 0.02021 0.01634 2.04228 R32 2.65718 -0.00955 -0.00891 -0.01750 -0.02641 2.63077 R33 2.05660 -0.00122 -0.00100 -0.00303 -0.00403 2.05257 R34 2.65391 -0.00941 -0.00942 -0.01636 -0.02579 2.62813 R35 2.05658 -0.00133 -0.00100 -0.00338 -0.00439 2.05219 R36 2.65870 -0.01445 -0.00973 -0.02996 -0.03970 2.61899 R37 2.05659 -0.00121 -0.00099 -0.00301 -0.00400 2.05259 R38 2.05672 -0.00121 -0.00095 -0.00305 -0.00399 2.05273 A1 2.09943 0.00203 0.00188 -0.00045 0.00127 2.10070 A2 2.09388 -0.00044 -0.00031 0.00370 0.00347 2.09735 A3 2.08987 -0.00159 -0.00157 -0.00325 -0.00474 2.08513 A4 2.09943 0.00203 0.00188 -0.00045 0.00127 2.10070 A5 2.09388 -0.00044 -0.00031 0.00370 0.00347 2.09735 A6 2.08987 -0.00159 -0.00157 -0.00325 -0.00474 2.08513 A7 2.13922 0.00293 0.01175 0.00306 0.01481 2.15403 A8 2.04511 0.00041 -0.01127 0.01374 0.00248 2.04759 A9 2.09885 -0.00334 -0.00049 -0.01680 -0.01729 2.08157 A10 2.04453 -0.00496 -0.01363 -0.00262 -0.01608 2.02845 A11 2.12948 -0.00243 -0.00890 0.01332 0.00433 2.13381 A12 2.10918 0.00740 0.02253 -0.01070 0.01174 2.12092 A13 2.04453 -0.00496 -0.01363 -0.00262 -0.01608 2.02845 A14 2.10918 0.00740 0.02253 -0.01070 0.01174 2.12092 A15 2.12948 -0.00243 -0.00890 0.01332 0.00433 2.13381 A16 2.13922 0.00293 0.01175 0.00306 0.01481 2.15403 A17 2.04511 0.00041 -0.01127 0.01374 0.00248 2.04759 A18 2.09885 -0.00334 -0.00049 -0.01680 -0.01729 2.08157 A19 2.33542 0.00560 0.03951 0.01861 0.05812 2.39354 A20 2.01990 0.00288 -0.00498 0.01554 0.01056 2.03047 A21 1.92786 -0.00847 -0.03453 -0.03415 -0.06868 1.85918 A22 2.25376 -0.00017 0.02559 -0.01168 0.01391 2.26767 A23 1.98236 0.00179 -0.01748 0.01530 -0.00219 1.98017 A24 2.04706 -0.00163 -0.00811 -0.00363 -0.01172 2.03534 A25 2.10785 0.00057 0.00242 0.00108 0.00352 2.11137 A26 2.12453 -0.00016 0.00429 0.00270 0.00698 2.13151 A27 2.05080 -0.00041 -0.00671 -0.00378 -0.01050 2.04031 A28 2.10760 0.00148 0.00243 0.00559 0.00803 2.11563 A29 2.08642 -0.00174 -0.00166 -0.00959 -0.01126 2.07516 A30 2.08916 0.00027 -0.00077 0.00400 0.00323 2.09239 A31 2.08308 -0.00093 -0.00221 -0.00441 -0.00664 2.07644 A32 2.10019 0.00033 0.00113 0.00121 0.00235 2.10254 A33 2.09992 0.00060 0.00108 0.00320 0.00429 2.10421 A34 2.09428 -0.00052 -0.00013 -0.00241 -0.00257 2.09171 A35 2.09525 0.00089 0.00033 0.00545 0.00578 2.10103 A36 2.09366 -0.00036 -0.00019 -0.00303 -0.00321 2.09044 A37 2.12650 0.00103 0.00560 0.00379 0.00938 2.13588 A38 2.07723 -0.00049 -0.00314 -0.00138 -0.00452 2.07271 A39 2.07946 -0.00054 -0.00246 -0.00240 -0.00486 2.07460 A40 2.33542 0.00560 0.03951 0.01861 0.05812 2.39354 A41 2.01990 0.00288 -0.00498 0.01554 0.01056 2.03047 A42 1.92786 -0.00847 -0.03453 -0.03415 -0.06868 1.85918 A43 2.25376 -0.00017 0.02559 -0.01168 0.01391 2.26767 A44 1.98236 0.00179 -0.01748 0.01530 -0.00219 1.98017 A45 2.04706 -0.00163 -0.00811 -0.00363 -0.01172 2.03534 A46 2.10785 0.00057 0.00242 0.00108 0.00352 2.11137 A47 2.12453 -0.00016 0.00429 0.00270 0.00698 2.13151 A48 2.05080 -0.00041 -0.00671 -0.00378 -0.01050 2.04031 A49 2.10760 0.00148 0.00243 0.00559 0.00803 2.11563 A50 2.08642 -0.00174 -0.00166 -0.00959 -0.01126 2.07516 A51 2.08916 0.00027 -0.00077 0.00400 0.00323 2.09239 A52 2.08308 -0.00093 -0.00221 -0.00441 -0.00664 2.07644 A53 2.10019 0.00033 0.00113 0.00121 0.00235 2.10254 A54 2.09992 0.00060 0.00108 0.00320 0.00429 2.10421 A55 2.09428 -0.00052 -0.00013 -0.00241 -0.00257 2.09171 A56 2.09525 0.00089 0.00033 0.00545 0.00578 2.10103 A57 2.09366 -0.00036 -0.00019 -0.00303 -0.00321 2.09044 A58 2.12650 0.00103 0.00560 0.00379 0.00938 2.13588 A59 2.07723 -0.00049 -0.00314 -0.00138 -0.00452 2.07271 A60 2.07946 -0.00054 -0.00246 -0.00240 -0.00486 2.07460 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D72 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D73 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D74 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.037119 0.000450 NO RMS Force 0.006198 0.000300 NO Maximum Displacement 0.476061 0.001800 NO RMS Displacement 0.115375 0.001200 NO Predicted change in Energy=-8.051756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668102 0.000000 -0.004020 2 6 0 -0.668102 -0.000000 1.428520 3 6 0 0.494956 -0.000000 2.109825 4 6 0 1.795430 -0.000000 1.469296 5 6 0 1.795430 0.000000 -0.044796 6 6 0 0.494956 0.000000 -0.685325 7 1 0 0.437714 0.000000 -1.762054 8 6 0 2.966975 0.000000 -0.763278 9 6 0 3.359880 0.000000 -2.168623 10 6 0 2.563763 0.000000 -3.329065 11 6 0 3.141038 0.000000 -4.591372 12 6 0 4.523842 0.000000 -4.752380 13 6 0 5.333679 0.000000 -3.621744 14 6 0 4.758045 0.000000 -2.361032 15 1 0 5.405593 0.000000 -1.488886 16 1 0 6.415336 0.000000 -3.720800 17 1 0 4.962516 0.000000 -5.745809 18 1 0 2.494551 0.000000 -5.464201 19 1 0 1.483927 0.000000 -3.285214 20 1 0 3.884828 0.000000 -0.186548 21 6 0 2.966975 -0.000000 2.187778 22 6 0 3.359880 -0.000000 3.593123 23 6 0 2.563763 -0.000000 4.753565 24 6 0 3.141038 -0.000000 6.015872 25 6 0 4.523842 -0.000000 6.176880 26 6 0 5.333679 -0.000000 5.046244 27 6 0 4.758045 -0.000000 3.785532 28 1 0 5.405593 -0.000000 2.913386 29 1 0 6.415336 -0.000000 5.145300 30 1 0 4.962516 -0.000000 7.170309 31 1 0 2.494551 -0.000000 6.888701 32 1 0 1.483927 -0.000000 4.709714 33 1 0 3.884828 -0.000000 1.611048 34 1 0 0.437714 -0.000000 3.186554 35 1 0 -1.607224 -0.000000 1.974431 36 1 0 -1.607224 0.000000 -0.549931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432540 0.000000 3 C 2.412684 1.347917 0.000000 4 C 2.870480 2.463870 1.449658 0.000000 5 C 2.463870 2.870480 2.516669 1.514092 0.000000 6 C 1.347917 2.412684 2.795149 2.516669 1.449658 7 H 2.076900 3.376772 3.872301 3.504998 2.189147 8 C 3.713524 4.244734 3.790197 2.521290 1.374312 9 C 4.572762 5.400378 5.149068 3.960046 2.637830 10 C 4.636904 5.751484 5.819062 4.859486 3.372945 11 C 5.962663 7.123809 7.204705 6.208249 4.741520 12 C 7.035852 8.072163 7.957498 6.793635 5.441101 13 C 7.007803 7.843886 7.500941 6.199830 5.031278 14 C 5.915960 6.618443 6.177579 4.842365 3.760590 15 H 6.252568 6.738030 6.088110 4.667346 3.888274 16 H 7.999348 8.757317 8.309458 6.948427 5.903943 17 H 8.041891 9.120026 9.037150 7.879605 6.521655 18 H 6.309989 7.583666 7.833534 6.968655 5.464314 19 H 3.923961 5.181749 5.484935 4.764704 3.255356 20 H 4.556588 4.830903 4.094455 2.665972 2.094201 21 C 4.244734 3.713524 2.473248 1.374312 2.521290 22 C 5.400378 4.572762 3.226137 2.637830 3.960046 23 C 5.751484 4.636904 3.356981 3.372945 4.859486 24 C 7.123809 5.962663 4.717939 4.741520 6.208249 25 C 8.072163 7.035852 5.724758 5.441101 6.793635 26 C 7.843886 7.007803 5.660017 5.031278 6.199830 27 C 6.618443 5.915960 4.580603 3.760590 4.842365 28 H 6.738030 6.252568 4.975949 3.888274 4.667346 29 H 8.757317 7.999348 6.653196 5.903943 6.948427 30 H 9.120026 8.041891 6.750378 6.521655 7.879605 31 H 7.583666 6.309989 5.180352 5.464314 6.968655 32 H 5.181749 3.923961 2.781634 3.255356 4.764704 33 H 4.830903 4.556588 3.426370 2.094201 2.665972 34 H 3.376772 2.076900 1.078249 2.189147 3.504998 35 H 2.190026 1.086263 2.106535 3.439944 3.956681 36 H 1.086263 2.190026 3.390200 3.956681 3.439944 6 7 8 9 10 6 C 0.000000 7 H 1.078249 0.000000 8 C 2.473248 2.719322 0.000000 9 C 3.226137 2.950313 1.459236 0.000000 10 C 3.356981 2.641137 2.597276 1.407276 0.000000 11 C 4.717939 3.913183 3.832049 2.432612 1.388044 12 C 5.724758 5.063446 4.282145 2.833832 2.422341 13 C 5.660017 5.237262 3.711080 2.451009 2.785336 14 C 4.580603 4.361655 2.400156 1.411343 2.398325 15 H 4.975949 4.975384 2.544281 2.155687 3.385596 16 H 6.653196 6.290362 4.542921 3.427108 3.871444 17 H 6.750378 6.028610 5.367290 3.919783 3.405095 18 H 5.180352 4.235148 4.724602 3.407290 2.136258 19 H 2.781634 1.847858 2.925679 2.183111 1.080726 20 H 3.426370 3.790094 1.084007 2.050413 3.408904 21 C 3.790197 4.690238 2.951056 4.374084 5.531558 22 C 5.149068 6.100571 4.374084 5.761747 6.967818 23 C 5.819062 6.853712 5.531558 6.967818 8.082630 24 C 7.204705 8.234323 6.781384 8.187420 9.362750 25 C 7.957498 8.928780 7.112638 8.426282 9.705921 26 C 7.500941 8.385904 6.273104 7.479987 8.821465 27 C 6.177579 7.031427 4.888722 6.116112 7.445291 28 H 6.088110 6.821991 4.411884 5.478300 6.858877 29 H 8.309458 9.134742 6.841235 7.926493 9.308570 30 H 9.037150 10.013038 8.180708 9.475447 10.769906 31 H 7.833534 8.891914 7.666549 9.098567 10.218001 32 H 5.484935 6.555787 5.670368 7.129567 8.110981 33 H 4.094455 4.822905 2.545561 3.815952 5.113700 34 H 3.872301 4.948607 4.690238 6.100571 6.853712 35 H 3.390200 4.259470 5.330886 6.468154 6.747162 36 H 2.106535 2.377186 4.579171 5.224202 5.012057 11 12 13 14 15 11 C 0.000000 12 C 1.392146 0.000000 13 C 2.397468 1.390745 0.000000 14 C 2.754837 2.402790 1.385911 0.000000 15 H 3.841045 3.380514 2.134070 1.086258 0.000000 16 H 3.388056 2.154509 1.086184 2.143732 2.449698 17 H 2.156504 1.085973 2.156250 3.390948 4.279919 18 H 1.086175 2.150514 3.384567 3.840972 4.927200 19 H 2.109991 3.375449 3.864433 3.402053 4.313498 20 H 4.467180 4.610332 3.728236 2.343264 2.002202 21 C 6.781384 7.112638 6.273104 4.888722 4.411884 22 C 8.187420 8.426282 7.479987 6.116112 5.478300 23 C 9.362750 9.705921 8.821465 7.445291 6.858877 24 C 10.607243 10.856675 9.883892 8.531543 7.838980 25 C 10.856675 10.929260 9.832033 8.541123 7.716311 26 C 9.883892 9.832033 8.667989 7.429609 6.535526 27 C 8.531543 8.541123 7.429609 6.146563 5.314019 28 H 7.838980 7.716311 6.535526 5.314019 4.402273 29 H 10.272478 10.076796 8.833519 7.687108 6.710590 30 H 11.901887 11.930756 10.798434 9.533534 8.670524 31 H 11.498262 11.816632 10.887154 9.522655 8.868943 32 H 9.447551 9.938426 9.177897 7.792002 7.334993 33 H 6.246858 6.395432 5.429667 4.066931 3.452871 34 H 8.234323 8.928780 8.385904 7.031427 6.821991 35 H 8.102823 9.101645 8.915901 7.701486 7.821392 36 H 6.235321 7.433071 7.590268 6.617910 7.075397 16 17 18 19 20 16 H 0.000000 17 H 2.492258 0.000000 18 H 4.290921 2.483980 0.000000 19 H 4.950609 4.260881 2.401946 0.000000 20 H 4.346770 5.662755 5.457700 3.919957 0.000000 21 C 6.841235 8.180708 7.666549 5.670368 2.545561 22 C 7.926493 9.475447 9.098567 7.129567 3.815952 23 C 9.308570 10.769906 10.218001 8.110981 5.113700 24 C 10.272478 11.901887 11.498262 9.447551 6.246858 25 C 10.076796 11.930756 11.816632 9.938426 6.395432 26 C 8.833519 10.798434 10.887154 9.177897 5.429667 27 C 7.687108 9.533534 9.522655 7.792002 4.066931 28 H 6.710590 8.670524 8.868943 7.334993 3.452871 29 H 8.866100 10.987582 11.310795 9.766902 5.901871 30 H 10.987582 12.916118 12.873294 11.019009 7.435372 31 H 11.310795 12.873294 12.352903 10.223988 7.210549 32 H 9.766902 11.019009 10.223988 7.994929 5.453230 33 H 5.901871 7.435372 7.210549 5.453230 1.797596 34 H 9.134742 10.013038 8.891914 6.555787 4.822905 35 H 9.838553 10.137238 8.494575 6.100744 5.901903 36 H 8.626464 8.376075 6.401141 4.127589 5.504060 21 22 23 24 25 21 C 0.000000 22 C 1.459236 0.000000 23 C 2.597276 1.407276 0.000000 24 C 3.832049 2.432612 1.388044 0.000000 25 C 4.282145 2.833832 2.422341 1.392146 0.000000 26 C 3.711080 2.451009 2.785336 2.397468 1.390745 27 C 2.400156 1.411343 2.398325 2.754837 2.402790 28 H 2.544281 2.155687 3.385596 3.841045 3.380514 29 H 4.542921 3.427108 3.871444 3.388056 2.154509 30 H 5.367290 3.919783 3.405095 2.156504 1.085973 31 H 4.724602 3.407290 2.136258 1.086175 2.150514 32 H 2.925679 2.183111 1.080726 2.109991 3.375449 33 H 1.084007 2.050413 3.408904 4.467180 4.610332 34 H 2.719322 2.950313 2.641137 3.913183 5.063446 35 H 4.579171 5.224202 5.012057 6.235321 7.433071 36 H 5.330886 6.468154 6.747162 8.102823 9.101645 26 27 28 29 30 26 C 0.000000 27 C 1.385911 0.000000 28 H 2.134070 1.086258 0.000000 29 H 1.086184 2.143732 2.449698 0.000000 30 H 2.156250 3.390948 4.279919 2.492258 0.000000 31 H 3.384567 3.840972 4.927200 4.290921 2.483980 32 H 3.864433 3.402053 4.313498 4.950609 4.260881 33 H 3.728236 2.343264 2.002202 4.346770 5.662755 34 H 5.237262 4.361655 4.975384 6.290362 6.028610 35 H 7.590268 6.617910 7.075397 8.626464 8.376075 36 H 8.915901 7.701486 7.821392 9.838553 10.137238 31 32 33 34 35 31 H 0.000000 32 H 2.401946 0.000000 33 H 5.457700 3.919957 0.000000 34 H 4.235148 1.847858 3.790094 0.000000 35 H 6.401141 4.127589 5.504060 2.377186 0.000000 36 H 8.494575 6.100744 5.901903 4.259470 2.524361 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.716270 3.507724 2 6 0 -0.000000 -0.716270 3.507724 3 6 0 0.000000 -1.397575 2.344666 4 6 0 0.000000 -0.757046 1.044192 5 6 0 0.000000 0.757046 1.044192 6 6 0 0.000000 1.397575 2.344666 7 1 0 0.000000 2.474304 2.401907 8 6 0 -0.000000 1.475528 -0.127353 9 6 0 -0.000000 2.880873 -0.520258 10 6 0 0.000000 4.041315 0.275859 11 6 0 -0.000000 5.303622 -0.301416 12 6 0 -0.000000 5.464630 -1.684220 13 6 0 -0.000000 4.333994 -2.494057 14 6 0 -0.000000 3.073282 -1.918424 15 1 0 -0.000000 2.201136 -2.565972 16 1 0 -0.000000 4.433050 -3.575715 17 1 0 -0.000000 6.458059 -2.122895 18 1 0 0.000000 6.176451 0.345071 19 1 0 0.000000 3.997464 1.355695 20 1 0 -0.000000 0.898798 -1.045207 21 6 0 -0.000000 -1.475528 -0.127353 22 6 0 -0.000000 -2.880873 -0.520258 23 6 0 -0.000000 -4.041315 0.275859 24 6 0 -0.000000 -5.303622 -0.301416 25 6 0 -0.000000 -5.464630 -1.684220 26 6 0 -0.000000 -4.333994 -2.494057 27 6 0 -0.000000 -3.073282 -1.918424 28 1 0 -0.000000 -2.201136 -2.565972 29 1 0 -0.000000 -4.433050 -3.575715 30 1 0 -0.000000 -6.458059 -2.122895 31 1 0 -0.000000 -6.176451 0.345071 32 1 0 -0.000000 -3.997464 1.355695 33 1 0 -0.000000 -0.898798 -1.045207 34 1 0 -0.000000 -2.474304 2.401907 35 1 0 0.000000 -1.262181 4.446845 36 1 0 0.000000 1.262181 4.446845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5770852 0.1659514 0.1288875 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1287.5396530456 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 2.98D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A2) (A2) (B1) (A2) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.709185669 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0096 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 -0.007091873 0.000000000 0.000700025 2 6 -0.007091873 0.000000000 -0.000700025 3 6 0.004279343 -0.000000000 0.005037376 4 6 0.000626836 -0.000000000 -0.002851923 5 6 0.000626836 -0.000000000 0.002851923 6 6 0.004279343 -0.000000000 -0.005037376 7 1 0.002600125 0.000000000 -0.002048603 8 6 0.003166311 0.000000000 0.000019198 9 6 -0.002217506 -0.000000000 0.006046009 10 6 -0.004426684 0.000000000 -0.001955825 11 6 -0.002100139 0.000000000 -0.003643723 12 6 0.001185345 0.000000000 -0.004453355 13 6 0.003555246 0.000000000 0.000543184 14 6 0.005003058 -0.000000000 -0.002550042 15 1 0.000352939 -0.000000000 0.000313099 16 1 0.000532406 0.000000000 -0.000024398 17 1 0.000047719 0.000000000 -0.000424477 18 1 -0.000280780 0.000000000 -0.000659943 19 1 -0.000988306 -0.000000000 0.002355587 20 1 -0.003262890 -0.000000000 0.005592294 21 6 0.003166311 -0.000000000 -0.000019198 22 6 -0.002217506 -0.000000000 -0.006046009 23 6 -0.004426684 -0.000000000 0.001955825 24 6 -0.002100139 0.000000000 0.003643723 25 6 0.001185345 0.000000000 0.004453355 26 6 0.003555246 0.000000000 -0.000543184 27 6 0.005003058 -0.000000000 0.002550042 28 1 0.000352939 -0.000000000 -0.000313099 29 1 0.000532406 0.000000000 0.000024398 30 1 0.000047719 0.000000000 0.000424477 31 1 -0.000280780 0.000000000 0.000659943 32 1 -0.000988306 -0.000000000 -0.002355587 33 1 -0.003262890 -0.000000000 -0.005592294 34 1 0.002600125 0.000000000 0.002048603 35 1 -0.000981150 -0.000000000 -0.000929326 36 1 -0.000981150 -0.000000000 0.000929326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091873 RMS 0.002448518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012234252 RMS 0.003096310 Search for a local minimum. Step number 4 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.74D-03 DEPred=-8.05D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 8.4853D-01 9.0756D-01 Trust test= 1.09D+00 RLast= 3.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01262 0.01262 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01868 0.01868 0.02247 Eigenvalues --- 0.02287 0.03293 0.03293 0.15890 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16107 0.16639 0.21565 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22007 Eigenvalues --- 0.22028 0.22584 0.23397 0.23452 0.24417 Eigenvalues --- 0.25000 0.25000 0.28491 0.28519 0.30362 Eigenvalues --- 0.34336 0.34810 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34832 Eigenvalues --- 0.35154 0.38098 0.38161 0.38394 0.38417 Eigenvalues --- 0.38590 0.40624 0.41072 0.41767 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.47526 0.50577 0.64754 Eigenvalues --- 0.71160 1.23734 RFO step: Lambda=-1.70075966D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.22037. Iteration 1 RMS(Cart)= 0.05395863 RMS(Int)= 0.00038295 Iteration 2 RMS(Cart)= 0.00128906 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000524 ClnCor: largest displacement from symmetrization is 3.45D-10 for atom 34. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70711 0.00331 -0.00740 0.01194 0.00454 2.71165 R2 2.54719 0.00946 0.01586 0.00009 0.01596 2.56315 R3 2.05274 0.00038 0.00085 -0.00008 0.00077 2.05351 R4 2.54719 0.00946 0.01586 0.00009 0.01596 2.56315 R5 2.05274 0.00038 0.00085 -0.00008 0.00077 2.05351 R6 2.73946 0.00202 -0.00353 0.00783 0.00429 2.74375 R7 2.03760 0.00191 -0.00400 0.00385 -0.00015 2.03744 R8 2.86122 -0.00186 -0.00676 0.00791 0.00113 2.86235 R9 2.59707 -0.00012 -0.00448 0.00824 0.00376 2.60083 R10 2.73946 0.00202 -0.00353 0.00783 0.00429 2.74375 R11 2.59707 -0.00012 -0.00448 0.00824 0.00376 2.60083 R12 2.03760 0.00191 -0.00400 0.00385 -0.00015 2.03744 R13 2.75756 0.00447 0.03270 -0.01635 0.01634 2.77390 R14 2.04848 0.00021 -0.00247 0.00202 -0.00046 2.04802 R15 2.65937 0.00566 0.00722 0.00498 0.01221 2.67158 R16 2.66705 0.00762 0.00328 0.01140 0.01469 2.68174 R17 2.62302 0.00476 0.00902 -0.00042 0.00860 2.63162 R18 2.04228 0.00108 -0.00360 0.00239 -0.00121 2.04107 R19 2.63077 0.00386 0.00582 -0.00010 0.00571 2.63649 R20 2.05257 0.00070 0.00089 0.00059 0.00147 2.05405 R21 2.62813 0.00529 0.00568 0.00248 0.00816 2.63629 R22 2.05219 0.00041 0.00097 -0.00014 0.00083 2.05302 R23 2.61899 0.00434 0.00875 -0.00130 0.00745 2.62645 R24 2.05259 0.00053 0.00088 0.00022 0.00110 2.05369 R25 2.05273 0.00046 0.00088 0.00007 0.00095 2.05368 R26 2.75756 0.00447 0.03270 -0.01635 0.01634 2.77390 R27 2.04848 0.00021 -0.00247 0.00202 -0.00046 2.04802 R28 2.65937 0.00566 0.00722 0.00498 0.01221 2.67158 R29 2.66705 0.00762 0.00328 0.01140 0.01469 2.68174 R30 2.62302 0.00476 0.00902 -0.00042 0.00860 2.63162 R31 2.04228 0.00108 -0.00360 0.00239 -0.00121 2.04107 R32 2.63077 0.00386 0.00582 -0.00010 0.00571 2.63649 R33 2.05257 0.00070 0.00089 0.00059 0.00147 2.05405 R34 2.62813 0.00529 0.00568 0.00248 0.00816 2.63629 R35 2.05219 0.00041 0.00097 -0.00014 0.00083 2.05302 R36 2.61899 0.00434 0.00875 -0.00130 0.00745 2.62645 R37 2.05259 0.00053 0.00088 0.00022 0.00110 2.05369 R38 2.05273 0.00046 0.00088 0.00007 0.00095 2.05368 A1 2.10070 -0.00113 -0.00028 -0.00245 -0.00271 2.09799 A2 2.09735 -0.00076 -0.00077 -0.00404 -0.00482 2.09254 A3 2.08513 0.00190 0.00104 0.00649 0.00752 2.09266 A4 2.10070 -0.00113 -0.00028 -0.00245 -0.00271 2.09799 A5 2.09735 -0.00076 -0.00077 -0.00404 -0.00482 2.09254 A6 2.08513 0.00190 0.00104 0.00649 0.00752 2.09266 A7 2.15403 -0.00049 -0.00326 0.00520 0.00194 2.15597 A8 2.04759 0.00300 -0.00055 0.00935 0.00880 2.05639 A9 2.08157 -0.00251 0.00381 -0.01455 -0.01074 2.07083 A10 2.02845 0.00162 0.00354 -0.00276 0.00077 2.02922 A11 2.13381 -0.00424 -0.00096 -0.00188 -0.00283 2.13098 A12 2.12092 0.00262 -0.00259 0.00464 0.00206 2.12298 A13 2.02845 0.00162 0.00354 -0.00276 0.00077 2.02922 A14 2.12092 0.00262 -0.00259 0.00464 0.00206 2.12298 A15 2.13381 -0.00424 -0.00096 -0.00188 -0.00283 2.13098 A16 2.15403 -0.00049 -0.00326 0.00520 0.00194 2.15597 A17 2.04759 0.00300 -0.00055 0.00935 0.00880 2.05639 A18 2.08157 -0.00251 0.00381 -0.01455 -0.01074 2.07083 A19 2.39354 -0.01121 -0.01281 0.00344 -0.00937 2.38417 A20 2.03047 -0.00102 -0.00233 -0.02076 -0.02309 2.00738 A21 1.85918 0.01223 0.01514 0.01732 0.03246 1.89164 A22 2.26767 -0.00985 -0.00307 -0.00963 -0.01271 2.25497 A23 1.98017 0.01205 0.00048 0.02392 0.02440 2.00457 A24 2.03534 -0.00220 0.00258 -0.01429 -0.01169 2.02365 A25 2.11137 0.00194 -0.00078 0.00900 0.00823 2.11960 A26 2.13151 -0.00333 -0.00154 -0.00752 -0.00906 2.12245 A27 2.04031 0.00139 0.00231 -0.00148 0.00083 2.04113 A28 2.11563 -0.00048 -0.00177 0.00094 -0.00083 2.11480 A29 2.07516 0.00041 0.00248 -0.00151 0.00098 2.07614 A30 2.09239 0.00007 -0.00071 0.00056 -0.00014 2.09225 A31 2.07644 -0.00012 0.00146 -0.00392 -0.00248 2.07397 A32 2.10254 -0.00007 -0.00052 0.00111 0.00060 2.10314 A33 2.10421 0.00019 -0.00094 0.00281 0.00187 2.10608 A34 2.09171 0.00078 0.00057 0.00188 0.00245 2.09415 A35 2.10103 -0.00037 -0.00127 0.00033 -0.00094 2.10009 A36 2.09044 -0.00042 0.00071 -0.00221 -0.00150 2.08894 A37 2.13588 0.00008 -0.00207 0.00638 0.00432 2.14020 A38 2.07271 0.00006 0.00100 -0.00276 -0.00177 2.07094 A39 2.07460 -0.00014 0.00107 -0.00362 -0.00255 2.07204 A40 2.39354 -0.01121 -0.01281 0.00344 -0.00937 2.38417 A41 2.03047 -0.00102 -0.00233 -0.02076 -0.02309 2.00738 A42 1.85918 0.01223 0.01514 0.01732 0.03246 1.89164 A43 2.26767 -0.00985 -0.00307 -0.00963 -0.01271 2.25497 A44 1.98017 0.01205 0.00048 0.02392 0.02440 2.00457 A45 2.03534 -0.00220 0.00258 -0.01429 -0.01169 2.02365 A46 2.11137 0.00194 -0.00078 0.00900 0.00823 2.11960 A47 2.13151 -0.00333 -0.00154 -0.00752 -0.00906 2.12245 A48 2.04031 0.00139 0.00231 -0.00148 0.00083 2.04113 A49 2.11563 -0.00048 -0.00177 0.00094 -0.00083 2.11480 A50 2.07516 0.00041 0.00248 -0.00151 0.00098 2.07614 A51 2.09239 0.00007 -0.00071 0.00056 -0.00014 2.09225 A52 2.07644 -0.00012 0.00146 -0.00392 -0.00248 2.07397 A53 2.10254 -0.00007 -0.00052 0.00111 0.00060 2.10314 A54 2.10421 0.00019 -0.00094 0.00281 0.00187 2.10608 A55 2.09171 0.00078 0.00057 0.00188 0.00245 2.09415 A56 2.10103 -0.00037 -0.00127 0.00033 -0.00094 2.10009 A57 2.09044 -0.00042 0.00071 -0.00221 -0.00150 2.08894 A58 2.13588 0.00008 -0.00207 0.00638 0.00432 2.14020 A59 2.07271 0.00006 0.00100 -0.00276 -0.00177 2.07094 A60 2.07460 -0.00014 0.00107 -0.00362 -0.00255 2.07204 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D71 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D72 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D73 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D74 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D77 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012234 0.000450 NO RMS Force 0.003096 0.000300 NO Maximum Displacement 0.229461 0.001800 NO RMS Displacement 0.054972 0.001200 NO Predicted change in Energy=-1.739442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643441 0.000000 -0.005223 2 6 0 -0.643441 0.000000 1.429723 3 6 0 0.528754 -0.000000 2.112127 4 6 0 1.830774 -0.000000 1.469596 5 6 0 1.830774 0.000000 -0.045096 6 6 0 0.528754 0.000000 -0.687627 7 1 0 0.483907 0.000000 -1.764862 8 6 0 3.002527 0.000000 -0.767035 9 6 0 3.381571 0.000000 -2.185136 10 6 0 2.553894 0.000000 -3.331262 11 6 0 3.091772 0.000000 -4.615789 12 6 0 4.471802 0.000000 -4.820761 13 6 0 5.316763 0.000000 -3.710698 14 6 0 4.779603 0.000000 -2.428840 15 1 0 5.456788 0.000000 -1.578860 16 1 0 6.395541 0.000000 -3.842226 17 1 0 4.879705 0.000000 -5.827690 18 1 0 2.417726 0.000000 -5.468510 19 1 0 1.476747 0.000000 -3.251642 20 1 0 3.907850 -0.000000 -0.171267 21 6 0 3.002527 -0.000000 2.191535 22 6 0 3.381571 -0.000000 3.609636 23 6 0 2.553894 -0.000000 4.755762 24 6 0 3.091772 -0.000000 6.040289 25 6 0 4.471802 -0.000000 6.245261 26 6 0 5.316763 -0.000000 5.135198 27 6 0 4.779603 -0.000000 3.853340 28 1 0 5.456788 -0.000000 3.003360 29 1 0 6.395541 -0.000000 5.266726 30 1 0 4.879705 -0.000000 7.252190 31 1 0 2.417726 -0.000000 6.893010 32 1 0 1.476747 -0.000000 4.676142 33 1 0 3.907850 -0.000000 1.595767 34 1 0 0.483907 -0.000000 3.189362 35 1 0 -1.585536 0.000000 1.971308 36 1 0 -1.585536 0.000000 -0.546808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434945 0.000000 3 C 2.420167 1.356361 0.000000 4 C 2.880422 2.474536 1.451930 0.000000 5 C 2.474536 2.880422 2.519696 1.514693 0.000000 6 C 1.356361 2.420167 2.799753 2.519696 1.451930 7 H 2.089795 3.387666 3.877247 3.503679 2.184409 8 C 3.724707 4.256621 3.795935 2.524980 1.376299 9 C 4.577417 5.409984 5.158007 3.970144 2.642866 10 C 4.613620 5.734974 5.807897 4.855012 3.364786 11 C 5.933729 7.106337 7.199577 6.214662 4.741450 12 C 7.025320 8.076772 7.975748 6.822288 5.457289 13 C 7.018161 7.870702 7.538588 6.244002 5.058533 14 C 5.939977 6.655668 6.220136 4.888087 3.791810 15 H 6.299931 6.801791 6.157020 4.737200 3.937056 16 H 8.016848 8.794356 8.359037 7.003752 5.937616 17 H 8.025351 9.120043 9.053809 7.908626 6.537153 18 H 6.262448 7.546944 7.812443 6.962890 5.455083 19 H 3.877426 5.139102 5.446898 4.734493 3.226030 20 H 4.554319 4.824668 4.078257 2.647013 2.080904 21 C 4.256621 3.724707 2.475047 1.376299 2.524980 22 C 5.409984 4.577417 3.221972 2.642866 3.970144 23 C 5.734974 4.613620 3.330165 3.364786 4.855012 24 C 7.106337 5.933729 4.690365 4.741450 6.214662 25 C 8.076772 7.025320 5.712305 5.457289 6.822288 26 C 7.870702 7.018161 5.662507 5.058533 6.244002 27 C 6.655668 5.939977 4.593641 3.791810 4.888087 28 H 6.801791 6.299931 5.007975 3.937056 4.737200 29 H 8.794356 8.016848 6.661132 5.937616 7.003752 30 H 9.120043 8.025351 6.734317 6.537153 7.908626 31 H 7.546944 6.262448 5.140532 5.455083 6.962890 32 H 5.139102 3.877426 2.733654 3.226030 4.734493 33 H 4.824668 4.554319 3.418321 2.080904 2.647013 34 H 3.387666 2.089795 1.078168 2.184409 3.503679 35 H 2.189570 1.086673 2.118974 3.452954 3.966996 36 H 1.086673 2.189570 3.397080 3.966996 3.452954 6 7 8 9 10 6 C 0.000000 7 H 1.078168 0.000000 8 C 2.475047 2.709079 0.000000 9 C 3.221972 2.927984 1.467885 0.000000 10 C 3.330165 2.595854 2.603177 1.413737 0.000000 11 C 4.690365 3.863774 3.849789 2.447868 1.392596 12 C 5.712305 5.024124 4.311782 2.852213 2.428369 13 C 5.662507 5.209873 3.744441 2.464205 2.788802 14 C 4.593641 4.346708 2.433022 1.419114 2.401696 15 H 5.007975 4.976358 2.585045 2.161965 3.390826 16 H 6.661132 6.266008 4.579229 3.439471 3.875478 17 H 6.734317 5.985784 5.397595 3.938604 3.411971 18 H 5.140532 4.178118 4.737707 3.421921 2.141582 19 H 2.733654 1.787805 2.915695 2.183069 1.080086 20 H 3.418321 3.776629 1.083766 2.081499 3.437842 21 C 3.795935 4.690045 2.958569 4.393054 5.540988 22 C 5.158007 6.105873 4.393054 5.794772 6.990072 23 C 5.807897 6.841299 5.540988 6.990072 8.087023 24 C 7.199577 8.229297 6.807909 8.230529 9.386974 25 C 7.975748 8.947925 7.164569 8.500600 9.766686 26 C 7.538588 8.424210 6.339719 7.571807 8.905862 27 C 6.220136 7.072283 4.950339 6.198200 7.521455 28 H 6.157020 6.889520 4.498808 5.588114 6.968086 29 H 8.359037 9.186438 6.922341 8.038299 9.417199 30 H 9.053809 10.031463 8.236004 9.555497 10.835997 31 H 7.812443 8.871212 7.682335 9.129169 10.225178 32 H 5.446898 6.517074 5.652979 7.120779 8.079527 33 H 4.078257 4.797626 2.530305 3.817355 5.109678 34 H 3.877247 4.954223 4.690045 6.105873 6.841299 35 H 3.397080 4.271013 5.343112 6.476741 6.726970 36 H 2.118974 2.401302 4.593345 5.230323 4.988794 11 12 13 14 15 11 C 0.000000 12 C 1.395169 0.000000 13 C 2.402036 1.395062 0.000000 14 C 2.762521 2.411644 1.389856 0.000000 15 H 3.849187 3.388232 2.136432 1.086759 0.000000 16 H 3.393124 2.158310 1.086766 2.146838 2.450323 17 H 2.159956 1.086412 2.161637 3.400324 4.287841 18 H 1.086955 2.153788 3.390327 3.849423 4.936119 19 H 2.114049 3.381196 3.867357 3.403801 4.317282 20 H 4.518823 4.683571 3.809541 2.420039 2.092971 21 C 6.807909 7.164569 6.339719 4.950339 4.498808 22 C 8.230529 8.500600 7.571807 6.198200 5.588114 23 C 9.386974 9.766686 8.905862 7.521455 6.968086 24 C 10.656078 10.948374 10.001617 8.635677 7.977765 25 C 10.948374 11.066022 9.991750 8.679560 7.885878 26 C 10.001617 9.991750 8.845896 7.583087 6.715518 27 C 8.635677 8.679560 7.583087 6.282180 5.474247 28 H 7.977765 7.885878 6.715518 5.474247 4.582220 29 H 10.420124 10.269282 9.042008 7.863395 6.909653 30 H 12.001901 12.079840 10.971596 9.681547 8.849885 31 H 11.528521 11.892504 10.992863 9.616410 9.000471 32 H 9.431240 9.957987 9.224142 7.835153 7.413890 33 H 6.264935 6.441263 5.490320 4.117938 3.532346 34 H 8.229297 8.947925 8.424210 7.072283 6.889520 35 H 8.078803 9.100743 8.940186 7.737977 7.886572 36 H 6.199501 7.413367 7.592887 6.637548 7.117546 16 17 18 19 20 16 H 0.000000 17 H 2.497964 0.000000 18 H 4.297419 2.488041 0.000000 19 H 4.954121 4.268038 2.408308 0.000000 20 H 4.434472 5.739305 5.502840 3.924152 0.000000 21 C 6.922341 8.236004 7.682335 5.652979 2.530305 22 C 8.038299 9.555497 9.129169 7.120779 3.817355 23 C 9.417199 10.835997 10.225178 8.079527 5.109678 24 C 10.420124 12.001901 11.528521 9.431240 6.264935 25 C 10.269282 12.079840 11.892504 9.957987 6.441263 26 C 9.042008 10.971596 10.992863 9.224142 5.490320 27 C 7.863395 9.681547 9.616410 7.835153 4.117938 28 H 6.909653 8.849885 9.000471 7.413890 3.532346 29 H 9.108952 11.197492 11.448506 9.836520 5.979998 30 H 11.197492 13.079880 12.956757 11.041313 7.486803 31 H 11.448506 12.956757 12.361520 10.188199 7.219729 32 H 9.836520 11.041313 10.188199 7.927784 5.422881 33 H 5.979998 7.486803 7.219729 5.422881 1.767034 34 H 9.186438 10.031463 8.871212 6.517074 4.797626 35 H 9.873943 10.130336 8.448491 6.054484 5.896432 36 H 8.634661 8.347878 6.344231 4.085793 5.506207 21 22 23 24 25 21 C 0.000000 22 C 1.467885 0.000000 23 C 2.603177 1.413737 0.000000 24 C 3.849789 2.447868 1.392596 0.000000 25 C 4.311782 2.852213 2.428369 1.395169 0.000000 26 C 3.744441 2.464205 2.788802 2.402036 1.395062 27 C 2.433022 1.419114 2.401696 2.762521 2.411644 28 H 2.585045 2.161965 3.390826 3.849187 3.388232 29 H 4.579229 3.439471 3.875478 3.393124 2.158310 30 H 5.397595 3.938604 3.411971 2.159956 1.086412 31 H 4.737707 3.421921 2.141582 1.086955 2.153788 32 H 2.915695 2.183069 1.080086 2.114049 3.381196 33 H 1.083766 2.081499 3.437842 4.518823 4.683571 34 H 2.709079 2.927984 2.595854 3.863774 5.024124 35 H 4.593345 5.230323 4.988794 6.199501 7.413367 36 H 5.343112 6.476741 6.726970 8.078803 9.100743 26 27 28 29 30 26 C 0.000000 27 C 1.389856 0.000000 28 H 2.136432 1.086759 0.000000 29 H 1.086766 2.146838 2.450323 0.000000 30 H 2.161637 3.400324 4.287841 2.497964 0.000000 31 H 3.390327 3.849423 4.936119 4.297419 2.488041 32 H 3.867357 3.403801 4.317282 4.954121 4.268038 33 H 3.809541 2.420039 2.092971 4.434472 5.739305 34 H 5.209873 4.346708 4.976358 6.266008 5.985784 35 H 7.592887 6.637548 7.117546 8.634661 8.347878 36 H 8.940186 7.737977 7.886572 9.873943 10.130336 31 32 33 34 35 31 H 0.000000 32 H 2.408308 0.000000 33 H 5.502840 3.924152 0.000000 34 H 4.178118 1.787805 3.776629 0.000000 35 H 6.344231 4.085793 5.506207 2.401302 0.000000 36 H 8.448491 6.054484 5.896432 4.271013 2.518115 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.717473 3.486336 2 6 0 -0.000000 -0.717473 3.486336 3 6 0 0.000000 -1.399877 2.314141 4 6 0 0.000000 -0.757346 1.012121 5 6 0 0.000000 0.757346 1.012121 6 6 0 0.000000 1.399877 2.314141 7 1 0 0.000000 2.477112 2.358988 8 6 0 -0.000000 1.479285 -0.159632 9 6 0 -0.000000 2.897386 -0.538677 10 6 0 0.000000 4.043512 0.289000 11 6 0 -0.000000 5.328039 -0.248877 12 6 0 -0.000000 5.533011 -1.628907 13 6 0 -0.000000 4.422948 -2.473868 14 6 0 -0.000000 3.141090 -1.936708 15 1 0 -0.000000 2.291110 -2.613893 16 1 0 -0.000000 4.554476 -3.552646 17 1 0 -0.000000 6.539940 -2.036810 18 1 0 0.000000 6.180760 0.425168 19 1 0 0.000000 3.963892 1.366148 20 1 0 -0.000000 0.883517 -1.064955 21 6 0 -0.000000 -1.479285 -0.159632 22 6 0 -0.000000 -2.897386 -0.538677 23 6 0 -0.000000 -4.043512 0.289000 24 6 0 -0.000000 -5.328039 -0.248877 25 6 0 -0.000000 -5.533011 -1.628907 26 6 0 -0.000000 -4.422948 -2.473868 27 6 0 -0.000000 -3.141090 -1.936708 28 1 0 -0.000000 -2.291110 -2.613893 29 1 0 -0.000000 -4.554476 -3.552646 30 1 0 -0.000000 -6.539940 -2.036810 31 1 0 -0.000000 -6.180760 0.425168 32 1 0 -0.000000 -3.963892 1.366148 33 1 0 -0.000000 -0.883517 -1.064955 34 1 0 -0.000000 -2.477112 2.358988 35 1 0 0.000000 -1.259058 4.428431 36 1 0 0.000000 1.259058 4.428431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5868364 0.1626946 0.1273798 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1283.2580840630 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 3.09D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.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 (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.711024306 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0099 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 0.000581647 0.000000000 -0.000860021 2 6 0.000581647 0.000000000 0.000860021 3 6 -0.001225797 -0.000000000 0.000181539 4 6 -0.001047211 -0.000000000 -0.001403624 5 6 -0.001047211 -0.000000000 0.001403624 6 6 -0.001225797 -0.000000000 -0.000181539 7 1 0.000863394 0.000000000 -0.000930920 8 6 0.003288949 0.000000000 -0.003368298 9 6 -0.000210442 -0.000000000 0.002986797 10 6 -0.000835924 0.000000000 -0.000805587 11 6 -0.000537741 0.000000000 -0.000145398 12 6 0.000062395 0.000000000 -0.000616476 13 6 -0.000139251 0.000000000 0.000732090 14 6 0.000205220 -0.000000000 -0.000438713 15 1 -0.000011751 -0.000000000 0.000576815 16 1 0.000050588 0.000000000 0.000149423 17 1 0.000015431 0.000000000 0.000009752 18 1 -0.000091341 0.000000000 0.000004176 19 1 -0.000784118 -0.000000000 0.001128600 20 1 -0.000034476 -0.000000000 0.001180944 21 6 0.003288949 -0.000000000 0.003368298 22 6 -0.000210442 -0.000000000 -0.002986797 23 6 -0.000835924 -0.000000000 0.000805587 24 6 -0.000537741 0.000000000 0.000145398 25 6 0.000062395 0.000000000 0.000616476 26 6 -0.000139251 0.000000000 -0.000732090 27 6 0.000205220 -0.000000000 0.000438713 28 1 -0.000011751 -0.000000000 -0.000576815 29 1 0.000050588 0.000000000 -0.000149423 30 1 0.000015431 0.000000000 -0.000009752 31 1 -0.000091341 0.000000000 -0.000004176 32 1 -0.000784118 -0.000000000 -0.001128600 33 1 -0.000034476 -0.000000000 -0.001180944 34 1 0.000863394 0.000000000 0.000930920 35 1 -0.000149571 -0.000000000 -0.000339244 36 1 -0.000149571 -0.000000000 0.000339244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368298 RMS 0.000913281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005329394 RMS 0.001017769 Search for a local minimum. Step number 5 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.84D-03 DEPred=-1.74D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 1.4270D+00 2.7593D-01 Trust test= 1.06D+00 RLast= 9.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01258 0.01258 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01835 0.01835 0.02247 Eigenvalues --- 0.02286 0.03293 0.03293 0.14793 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16075 0.16328 0.21332 Eigenvalues --- 0.21998 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22057 0.22614 0.23330 0.23447 0.24418 Eigenvalues --- 0.25000 0.25000 0.28519 0.28982 0.31628 Eigenvalues --- 0.34230 0.34797 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34840 Eigenvalues --- 0.35174 0.38109 0.38161 0.38421 0.38629 Eigenvalues --- 0.38722 0.40643 0.41019 0.41523 0.41783 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.48721 0.52260 0.64754 Eigenvalues --- 0.72856 1.12888 RFO step: Lambda=-2.50084477D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.12732. Iteration 1 RMS(Cart)= 0.01412443 RMS(Int)= 0.00003225 Iteration 2 RMS(Cart)= 0.00007973 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 7.25D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71165 0.00088 0.00058 0.00065 0.00123 2.71288 R2 2.56315 -0.00019 0.00203 -0.00158 0.00045 2.56360 R3 2.05351 -0.00004 0.00010 -0.00016 -0.00006 2.05345 R4 2.56315 -0.00019 0.00203 -0.00158 0.00045 2.56360 R5 2.05351 -0.00004 0.00010 -0.00016 -0.00006 2.05345 R6 2.74375 0.00027 0.00055 0.00116 0.00171 2.74546 R7 2.03744 0.00089 -0.00002 -0.00054 -0.00056 2.03688 R8 2.86235 -0.00205 0.00014 -0.00218 -0.00203 2.86032 R9 2.60083 0.00010 0.00048 0.00250 0.00298 2.60381 R10 2.74375 0.00027 0.00055 0.00116 0.00171 2.74546 R11 2.60083 0.00010 0.00048 0.00250 0.00298 2.60381 R12 2.03744 0.00089 -0.00002 -0.00054 -0.00056 2.03688 R13 2.77390 -0.00405 0.00208 -0.01132 -0.00924 2.76466 R14 2.04802 0.00062 -0.00006 0.00122 0.00116 2.04918 R15 2.67158 0.00041 0.00155 0.00241 0.00397 2.67554 R16 2.68174 -0.00066 0.00187 -0.00165 0.00022 2.68196 R17 2.63162 -0.00009 0.00110 -0.00014 0.00096 2.63258 R18 2.04107 0.00087 -0.00015 -0.00002 -0.00018 2.04089 R19 2.63649 0.00078 0.00073 0.00138 0.00211 2.63859 R20 2.05405 0.00005 0.00019 0.00014 0.00032 2.05437 R21 2.63629 0.00120 0.00104 0.00226 0.00330 2.63959 R22 2.05302 -0.00000 0.00011 -0.00004 0.00007 2.05309 R23 2.62645 -0.00028 0.00095 -0.00114 -0.00019 2.62625 R24 2.05369 0.00003 0.00014 0.00006 0.00021 2.05390 R25 2.05368 0.00044 0.00012 0.00143 0.00155 2.05523 R26 2.77390 -0.00405 0.00208 -0.01132 -0.00924 2.76466 R27 2.04802 0.00062 -0.00006 0.00122 0.00116 2.04918 R28 2.67158 0.00041 0.00155 0.00241 0.00397 2.67554 R29 2.68174 -0.00066 0.00187 -0.00165 0.00022 2.68196 R30 2.63162 -0.00009 0.00110 -0.00014 0.00096 2.63258 R31 2.04107 0.00087 -0.00015 -0.00002 -0.00018 2.04089 R32 2.63649 0.00078 0.00073 0.00138 0.00211 2.63859 R33 2.05405 0.00005 0.00019 0.00014 0.00032 2.05437 R34 2.63629 0.00120 0.00104 0.00226 0.00330 2.63959 R35 2.05302 -0.00000 0.00011 -0.00004 0.00007 2.05309 R36 2.62645 -0.00028 0.00095 -0.00114 -0.00019 2.62625 R37 2.05369 0.00003 0.00014 0.00006 0.00021 2.05390 R38 2.05368 0.00044 0.00012 0.00143 0.00155 2.05523 A1 2.09799 0.00001 -0.00034 -0.00004 -0.00038 2.09761 A2 2.09254 -0.00039 -0.00061 -0.00260 -0.00321 2.08932 A3 2.09266 0.00037 0.00096 0.00264 0.00360 2.09625 A4 2.09799 0.00001 -0.00034 -0.00004 -0.00038 2.09761 A5 2.09254 -0.00039 -0.00061 -0.00260 -0.00321 2.08932 A6 2.09266 0.00037 0.00096 0.00264 0.00360 2.09625 A7 2.15597 -0.00053 0.00025 0.00003 0.00028 2.15625 A8 2.05639 0.00118 0.00112 0.00308 0.00420 2.06059 A9 2.07083 -0.00065 -0.00137 -0.00311 -0.00448 2.06635 A10 2.02922 0.00052 0.00010 0.00001 0.00010 2.02932 A11 2.13098 -0.00153 -0.00036 0.00021 -0.00015 2.13084 A12 2.12298 0.00101 0.00026 -0.00022 0.00004 2.12303 A13 2.02922 0.00052 0.00010 0.00001 0.00010 2.02932 A14 2.12298 0.00101 0.00026 -0.00022 0.00004 2.12303 A15 2.13098 -0.00153 -0.00036 0.00021 -0.00015 2.13084 A16 2.15597 -0.00053 0.00025 0.00003 0.00028 2.15625 A17 2.05639 0.00118 0.00112 0.00308 0.00420 2.06059 A18 2.07083 -0.00065 -0.00137 -0.00311 -0.00448 2.06635 A19 2.38417 -0.00533 -0.00119 -0.00440 -0.00560 2.37857 A20 2.00738 0.00164 -0.00294 -0.00238 -0.00532 2.00206 A21 1.89164 0.00369 0.00413 0.00678 0.01091 1.90255 A22 2.25497 -0.00335 -0.00162 -0.00110 -0.00272 2.25225 A23 2.00457 0.00213 0.00311 -0.00055 0.00256 2.00712 A24 2.02365 0.00122 -0.00149 0.00165 0.00016 2.02382 A25 2.11960 -0.00025 0.00105 0.00003 0.00108 2.12068 A26 2.12245 -0.00096 -0.00115 -0.00268 -0.00384 2.11862 A27 2.04113 0.00122 0.00011 0.00266 0.00276 2.04389 A28 2.11480 -0.00057 -0.00011 -0.00156 -0.00166 2.11314 A29 2.07614 0.00021 0.00012 0.00025 0.00038 2.07652 A30 2.09225 0.00036 -0.00002 0.00130 0.00128 2.09353 A31 2.07397 0.00018 -0.00032 0.00021 -0.00011 2.07386 A32 2.10314 -0.00007 0.00008 0.00006 0.00014 2.10328 A33 2.10608 -0.00011 0.00024 -0.00027 -0.00003 2.10605 A34 2.09415 0.00023 0.00031 0.00118 0.00149 2.09565 A35 2.10009 0.00004 -0.00012 0.00053 0.00041 2.10050 A36 2.08894 -0.00027 -0.00019 -0.00171 -0.00190 2.08704 A37 2.14020 -0.00081 0.00055 -0.00151 -0.00096 2.13924 A38 2.07094 0.00003 -0.00023 -0.00206 -0.00228 2.06866 A39 2.07204 0.00078 -0.00033 0.00357 0.00325 2.07529 A40 2.38417 -0.00533 -0.00119 -0.00440 -0.00560 2.37857 A41 2.00738 0.00164 -0.00294 -0.00238 -0.00532 2.00206 A42 1.89164 0.00369 0.00413 0.00678 0.01091 1.90255 A43 2.25497 -0.00335 -0.00162 -0.00110 -0.00272 2.25225 A44 2.00457 0.00213 0.00311 -0.00055 0.00256 2.00712 A45 2.02365 0.00122 -0.00149 0.00165 0.00016 2.02382 A46 2.11960 -0.00025 0.00105 0.00003 0.00108 2.12068 A47 2.12245 -0.00096 -0.00115 -0.00268 -0.00384 2.11862 A48 2.04113 0.00122 0.00011 0.00266 0.00276 2.04389 A49 2.11480 -0.00057 -0.00011 -0.00156 -0.00166 2.11314 A50 2.07614 0.00021 0.00012 0.00025 0.00038 2.07652 A51 2.09225 0.00036 -0.00002 0.00130 0.00128 2.09353 A52 2.07397 0.00018 -0.00032 0.00021 -0.00011 2.07386 A53 2.10314 -0.00007 0.00008 0.00006 0.00014 2.10328 A54 2.10608 -0.00011 0.00024 -0.00027 -0.00003 2.10605 A55 2.09415 0.00023 0.00031 0.00118 0.00149 2.09565 A56 2.10009 0.00004 -0.00012 0.00053 0.00041 2.10050 A57 2.08894 -0.00027 -0.00019 -0.00171 -0.00190 2.08704 A58 2.14020 -0.00081 0.00055 -0.00151 -0.00096 2.13924 A59 2.07094 0.00003 -0.00023 -0.00206 -0.00228 2.06866 A60 2.07204 0.00078 -0.00033 0.00357 0.00325 2.07529 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D66 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D72 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D73 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005329 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.048049 0.001800 NO RMS Displacement 0.014148 0.001200 NO Predicted change in Energy=-1.465170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631173 0.000000 -0.005548 2 6 0 -0.631173 0.000000 1.430048 3 6 0 0.541487 -0.000000 2.112123 4 6 0 1.844253 -0.000000 1.469059 5 6 0 1.844253 0.000000 -0.044559 6 6 0 0.541487 0.000000 -0.687623 7 1 0 0.501589 0.000000 -1.764755 8 6 0 3.017316 0.000000 -0.767375 9 6 0 3.387121 0.000000 -2.182861 10 6 0 2.548645 0.000000 -3.323716 11 6 0 3.074566 0.000000 -4.613734 12 6 0 4.454062 0.000000 -4.829603 13 6 0 5.308579 0.000000 -3.724670 14 6 0 4.783224 0.000000 -2.438039 15 1 0 5.465940 0.000000 -1.591441 16 1 0 6.386481 0.000000 -3.864038 17 1 0 4.854279 0.000000 -5.839648 18 1 0 2.392715 0.000000 -5.460446 19 1 0 1.472643 0.000000 -3.230971 20 1 0 3.919996 -0.000000 -0.166501 21 6 0 3.017316 -0.000000 2.191875 22 6 0 3.387121 -0.000000 3.607361 23 6 0 2.548645 -0.000000 4.748216 24 6 0 3.074566 -0.000000 6.038234 25 6 0 4.454062 -0.000000 6.254103 26 6 0 5.308579 -0.000000 5.149170 27 6 0 4.783224 -0.000000 3.862539 28 1 0 5.465940 -0.000000 3.015941 29 1 0 6.386481 -0.000000 5.288538 30 1 0 4.854279 -0.000000 7.264148 31 1 0 2.392715 -0.000000 6.884946 32 1 0 1.472643 -0.000000 4.655471 33 1 0 3.919996 -0.000000 1.591001 34 1 0 0.501589 -0.000000 3.189255 35 1 0 -1.574975 0.000000 1.968586 36 1 0 -1.574975 0.000000 -0.544086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435596 0.000000 3 C 2.420674 1.356598 0.000000 4 C 2.881354 2.475734 1.452836 0.000000 5 C 2.475734 2.881354 2.519618 1.513617 0.000000 6 C 1.356598 2.420674 2.799746 2.519618 1.452836 7 H 2.092357 3.389678 3.877083 3.501471 2.182160 8 C 3.727178 4.259125 3.797531 2.525414 1.377875 9 C 4.570272 5.403684 5.152138 3.964462 2.636812 10 C 4.595812 5.719224 5.794569 4.844261 3.353959 11 C 5.913365 7.089415 7.187047 6.205968 4.731916 12 C 7.009360 8.064915 7.968425 6.817935 5.450482 13 C 7.008032 7.864589 7.536133 6.243105 5.054183 14 C 5.935715 6.654157 6.220636 4.889066 3.790290 15 H 6.299988 6.804718 6.161706 4.741653 3.938205 16 H 8.008459 8.790610 8.359333 7.005266 5.934666 17 H 8.007928 9.107067 9.046040 7.904268 6.530185 18 H 6.236972 7.524813 7.795566 6.951176 5.443588 19 H 3.850895 5.113819 5.423625 4.714698 3.208008 20 H 4.554014 4.823081 4.075101 2.642681 2.079321 21 C 4.259125 3.727178 2.477113 1.377875 2.525414 22 C 5.403684 4.570272 3.214556 2.636812 3.964462 23 C 5.719224 4.595812 3.313257 3.353959 4.844261 24 C 7.089415 5.913365 4.672348 4.731916 6.205968 25 C 8.064915 7.009360 5.697740 5.450482 6.817935 26 C 7.864589 7.008032 5.652328 5.054183 6.243105 27 C 6.654157 5.935715 4.588714 3.790290 4.889066 28 H 6.804718 6.299988 5.006708 3.938205 4.741653 29 H 8.790610 8.008459 6.652335 5.934666 7.005266 30 H 9.107067 8.007928 6.718894 6.530185 7.904268 31 H 7.524813 6.236972 5.119266 5.443588 6.951176 32 H 5.113819 3.850895 2.708444 3.208008 4.714698 33 H 4.823081 4.554014 3.418463 2.079321 2.642681 34 H 3.389678 2.092357 1.077871 2.182160 3.501471 35 H 2.188143 1.086639 2.121323 3.455524 3.967855 36 H 1.086639 2.188143 3.396301 3.967855 3.455524 6 7 8 9 10 6 C 0.000000 7 H 1.077871 0.000000 8 C 2.477113 2.706224 0.000000 9 C 3.214556 2.915666 1.462996 0.000000 10 C 3.313257 2.573092 2.598948 1.415836 0.000000 11 C 4.672348 3.838866 3.846784 2.450884 1.393103 12 C 5.697740 5.001534 4.308820 2.853700 2.428643 13 C 5.652328 5.191186 3.741052 2.463569 2.788906 14 C 4.588714 4.334249 2.430956 1.419232 2.403699 15 H 5.006708 4.967375 2.583571 2.161311 3.392843 16 H 6.652335 6.248115 4.576089 3.438388 3.875684 17 H 6.718894 5.962438 5.394663 3.940132 3.412603 18 H 5.119266 4.151444 4.734452 3.425114 2.142412 19 H 2.708444 1.758617 2.907803 2.182604 1.079992 20 H 3.418463 3.773582 1.084380 2.085585 3.442181 21 C 3.797531 4.688689 2.959251 4.390339 5.535468 22 C 5.152138 6.098027 4.390339 5.790223 6.981610 23 C 5.794569 6.827096 5.535468 6.981610 8.071933 24 C 7.187047 8.216255 6.805850 8.227035 9.376711 25 C 7.968425 8.940029 7.166965 8.504159 9.765512 26 C 7.536133 8.420778 6.344713 7.579623 8.911062 27 C 6.220636 7.070986 4.955254 6.204512 7.525664 28 H 6.161706 6.892012 4.506577 5.599021 6.978672 29 H 8.359333 9.185908 6.930033 8.050961 9.428675 30 H 9.046040 10.023323 8.238920 9.560259 10.835997 31 H 7.795566 8.854021 7.677770 9.122170 10.209853 32 H 5.423625 6.493246 5.638553 7.101269 8.051411 33 H 4.075101 4.790261 2.525227 3.811298 5.102455 34 H 3.877083 4.954010 4.688689 6.098027 6.827096 35 H 3.396301 4.271997 5.345524 6.469692 6.709151 36 H 2.121323 2.408765 4.597716 5.225703 4.972986 11 12 13 14 15 11 C 0.000000 12 C 1.396284 0.000000 13 C 2.404422 1.396809 0.000000 14 C 2.766434 2.414109 1.389753 0.000000 15 H 3.853949 3.392578 2.139025 1.087580 0.000000 16 H 3.395706 2.160221 1.086875 2.145671 2.451958 17 H 2.161075 1.086446 2.163221 3.402351 4.292016 18 H 1.087126 2.155717 3.393402 3.853502 4.941044 19 H 2.116174 3.382970 3.867575 3.404216 4.316767 20 H 4.526879 4.693586 3.819519 2.430031 2.102474 21 C 6.805850 7.166965 6.344713 4.955254 4.506577 22 C 8.227035 8.504159 7.579623 6.204512 5.599021 23 C 9.376711 9.765512 8.911062 7.525664 6.978672 24 C 10.651968 10.955039 10.015243 8.646775 7.995661 25 C 10.955039 11.083705 10.015293 8.698372 7.910527 26 C 10.015243 10.015293 8.873839 7.605375 6.742447 27 C 8.646775 8.698372 7.605375 6.300579 5.496544 28 H 7.995661 7.910527 6.742447 5.496544 4.607381 29 H 10.441445 10.301020 9.077433 7.891162 6.941290 30 H 12.010473 12.100371 10.998205 9.702448 8.876688 31 H 11.518878 11.894528 11.003009 9.624583 9.016310 32 H 9.406610 9.942609 9.216353 7.828016 7.414197 33 H 6.262067 6.442777 5.494043 4.120477 3.538061 34 H 8.216255 8.940029 8.420778 7.070986 6.892012 35 H 8.058857 9.086510 8.932887 7.735958 7.889757 36 H 6.179018 7.396955 7.582837 6.634286 7.118387 16 17 18 19 20 16 H 0.000000 17 H 2.500136 0.000000 18 H 4.301009 2.490600 0.000000 19 H 4.954450 4.270909 2.411865 0.000000 20 H 4.444697 5.749564 5.509850 3.921800 0.000000 21 C 6.930033 8.238920 7.677770 5.638553 2.525227 22 C 8.050961 9.560259 9.122170 7.101269 3.811298 23 C 9.428675 10.835997 10.209853 8.051411 5.102455 24 C 10.441445 12.010473 11.518878 9.406610 6.262067 25 C 10.301020 12.100371 11.894528 9.942609 6.442777 26 C 9.077433 10.998205 11.003009 9.216353 5.494043 27 C 7.891162 9.702448 9.624583 7.828016 4.120477 28 H 6.941290 8.876688 9.016310 7.414197 3.538061 29 H 9.152577 11.233173 11.466945 9.835031 5.986735 30 H 11.233173 13.103797 12.960502 11.026468 7.489154 31 H 11.466945 12.960502 12.345392 10.157672 7.214949 32 H 9.835031 11.026468 10.157672 7.886442 5.407490 33 H 5.986735 7.489154 7.214949 5.407490 1.757502 34 H 9.185908 10.023323 8.854021 6.493246 4.790261 35 H 9.869361 10.114536 8.422178 6.026887 5.895193 36 H 8.625941 8.329362 6.317686 4.062920 5.507928 21 22 23 24 25 21 C 0.000000 22 C 1.462996 0.000000 23 C 2.598948 1.415836 0.000000 24 C 3.846784 2.450884 1.393103 0.000000 25 C 4.308820 2.853700 2.428643 1.396284 0.000000 26 C 3.741052 2.463569 2.788906 2.404422 1.396809 27 C 2.430956 1.419232 2.403699 2.766434 2.414109 28 H 2.583571 2.161311 3.392843 3.853949 3.392578 29 H 4.576089 3.438388 3.875684 3.395706 2.160221 30 H 5.394663 3.940132 3.412603 2.161075 1.086446 31 H 4.734452 3.425114 2.142412 1.087126 2.155717 32 H 2.907803 2.182604 1.079992 2.116174 3.382970 33 H 1.084380 2.085585 3.442181 4.526879 4.693586 34 H 2.706224 2.915666 2.573092 3.838866 5.001534 35 H 4.597716 5.225703 4.972986 6.179018 7.396955 36 H 5.345524 6.469692 6.709151 8.058857 9.086510 26 27 28 29 30 26 C 0.000000 27 C 1.389753 0.000000 28 H 2.139025 1.087580 0.000000 29 H 1.086875 2.145671 2.451958 0.000000 30 H 2.163221 3.402351 4.292016 2.500136 0.000000 31 H 3.393402 3.853502 4.941044 4.301009 2.490600 32 H 3.867575 3.404216 4.316767 4.954450 4.270909 33 H 3.819519 2.430031 2.102474 4.444697 5.749564 34 H 5.191186 4.334249 4.967375 6.248115 5.962438 35 H 7.582837 6.634286 7.118387 8.625941 8.329362 36 H 8.932887 7.735958 7.889757 9.869361 10.114536 31 32 33 34 35 31 H 0.000000 32 H 2.411865 0.000000 33 H 5.509850 3.921800 0.000000 34 H 4.151444 1.758617 3.773582 0.000000 35 H 6.317686 4.062920 5.507928 2.408765 0.000000 36 H 8.422178 6.026887 5.895193 4.271997 2.512673 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.717798 3.475102 2 6 0 -0.000000 -0.717798 3.475102 3 6 0 0.000000 -1.399873 2.302442 4 6 0 0.000000 -0.756809 0.999676 5 6 0 0.000000 0.756809 0.999676 6 6 0 0.000000 1.399873 2.302442 7 1 0 0.000000 2.477005 2.342340 8 6 0 -0.000000 1.479625 -0.173387 9 6 0 -0.000000 2.895111 -0.543192 10 6 0 0.000000 4.035966 0.295283 11 6 0 -0.000000 5.325984 -0.230637 12 6 0 -0.000000 5.541853 -1.610134 13 6 0 -0.000000 4.436920 -2.464650 14 6 0 -0.000000 3.150289 -1.939296 15 1 0 -0.000000 2.303691 -2.622011 16 1 0 -0.000000 4.576288 -3.542552 17 1 0 -0.000000 6.551898 -2.010350 18 1 0 0.000000 6.172696 0.451213 19 1 0 0.000000 3.943221 1.371286 20 1 0 -0.000000 0.878751 -1.076067 21 6 0 -0.000000 -1.479625 -0.173387 22 6 0 -0.000000 -2.895111 -0.543192 23 6 0 -0.000000 -4.035966 0.295283 24 6 0 -0.000000 -5.325984 -0.230637 25 6 0 -0.000000 -5.541853 -1.610134 26 6 0 -0.000000 -4.436920 -2.464650 27 6 0 -0.000000 -3.150289 -1.939296 28 1 0 -0.000000 -2.303691 -2.622011 29 1 0 -0.000000 -4.576288 -3.542552 30 1 0 -0.000000 -6.551898 -2.010350 31 1 0 -0.000000 -6.172696 0.451213 32 1 0 -0.000000 -3.943221 1.371286 33 1 0 -0.000000 -0.878751 -1.076067 34 1 0 -0.000000 -2.477005 2.342340 35 1 0 0.000000 -1.256336 4.418903 36 1 0 0.000000 1.256336 4.418903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5912711 0.1624492 0.1274365 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1283.6483336765 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 3.10D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.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 (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.711202687 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0100 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 0.000848162 0.000000000 -0.000278227 2 6 0.000848162 0.000000000 0.000278227 3 6 -0.000571861 -0.000000000 -0.000231577 4 6 -0.001009855 -0.000000000 -0.001010048 5 6 -0.001009855 -0.000000000 0.001010048 6 6 -0.000571861 -0.000000000 0.000231577 7 1 0.000090402 0.000000000 -0.000576362 8 6 0.001062248 0.000000000 -0.000180834 9 6 0.000053453 -0.000000000 -0.000145339 10 6 0.000201027 0.000000000 -0.000271574 11 6 0.000199791 0.000000000 0.000651991 12 6 0.000026535 0.000000000 0.000610765 13 6 -0.000512538 0.000000000 -0.000159564 14 6 -0.000047368 -0.000000000 -0.000176319 15 1 -0.000121545 -0.000000000 -0.000064027 16 1 -0.000038685 0.000000000 -0.000063588 17 1 0.000036178 0.000000000 0.000083184 18 1 0.000059575 0.000000000 0.000085419 19 1 -0.000459521 -0.000000000 0.000427040 20 1 0.000152659 -0.000000000 -0.000020440 21 6 0.001062248 -0.000000000 0.000180834 22 6 0.000053453 -0.000000000 0.000145339 23 6 0.000201027 -0.000000000 0.000271574 24 6 0.000199791 -0.000000000 -0.000651991 25 6 0.000026535 0.000000000 -0.000610765 26 6 -0.000512538 0.000000000 0.000159564 27 6 -0.000047368 0.000000000 0.000176319 28 1 -0.000121545 -0.000000000 0.000064027 29 1 -0.000038685 0.000000000 0.000063588 30 1 0.000036178 0.000000000 -0.000083184 31 1 0.000059575 0.000000000 -0.000085419 32 1 -0.000459521 -0.000000000 -0.000427040 33 1 0.000152659 -0.000000000 0.000020440 34 1 0.000090402 0.000000000 0.000576362 35 1 0.000031343 -0.000000000 0.000008556 36 1 0.000031343 -0.000000000 -0.000008556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062248 RMS 0.000346385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002132701 RMS 0.000421795 Search for a local minimum. Step number 6 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.78D-04 DEPred=-1.47D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 1.4270D+00 8.9120D-02 Trust test= 1.22D+00 RLast= 2.97D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01258 0.01258 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01826 0.01826 0.02247 Eigenvalues --- 0.02286 0.03293 0.03293 0.15042 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16050 0.16083 0.16595 0.21965 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22136 Eigenvalues --- 0.22281 0.22720 0.23217 0.23447 0.24419 Eigenvalues --- 0.25000 0.25000 0.28340 0.28519 0.31273 Eigenvalues --- 0.34208 0.34808 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34836 0.34901 Eigenvalues --- 0.35188 0.37872 0.38167 0.38421 0.38630 Eigenvalues --- 0.39107 0.40711 0.40910 0.41563 0.41780 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.42879 0.46086 0.56325 0.64754 Eigenvalues --- 0.72957 0.88413 RFO step: Lambda=-3.71742172D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.24996. Iteration 1 RMS(Cart)= 0.00693920 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.48D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71288 0.00024 0.00031 -0.00004 0.00027 2.71315 R2 2.56360 -0.00078 0.00011 -0.00140 -0.00129 2.56231 R3 2.05345 -0.00002 -0.00002 -0.00001 -0.00003 2.05342 R4 2.56360 -0.00078 0.00011 -0.00140 -0.00129 2.56231 R5 2.05345 -0.00002 -0.00002 -0.00001 -0.00003 2.05342 R6 2.74546 -0.00018 0.00043 -0.00037 0.00006 2.74552 R7 2.03688 0.00057 -0.00014 0.00055 0.00041 2.03729 R8 2.86032 -0.00140 -0.00051 -0.00237 -0.00288 2.85744 R9 2.60381 0.00011 0.00074 0.00088 0.00163 2.60544 R10 2.74546 -0.00018 0.00043 -0.00037 0.00006 2.74552 R11 2.60381 0.00011 0.00074 0.00088 0.00163 2.60544 R12 2.03688 0.00057 -0.00014 0.00055 0.00041 2.03729 R13 2.76466 -0.00110 -0.00231 0.00058 -0.00173 2.76293 R14 2.04918 0.00012 0.00029 -0.00019 0.00010 2.04928 R15 2.67554 -0.00068 0.00099 -0.00103 -0.00004 2.67551 R16 2.68196 -0.00047 0.00006 -0.00019 -0.00013 2.68183 R17 2.63258 -0.00075 0.00024 -0.00156 -0.00132 2.63126 R18 2.04089 0.00049 -0.00004 0.00041 0.00037 2.04126 R19 2.63859 -0.00022 0.00053 -0.00082 -0.00030 2.63830 R20 2.05437 -0.00010 0.00008 -0.00031 -0.00023 2.05414 R21 2.63959 -0.00064 0.00082 -0.00213 -0.00130 2.63828 R22 2.05309 -0.00006 0.00002 -0.00017 -0.00015 2.05293 R23 2.62625 -0.00045 -0.00005 -0.00074 -0.00079 2.62546 R24 2.05390 -0.00003 0.00005 -0.00006 -0.00001 2.05389 R25 2.05523 -0.00013 0.00039 -0.00060 -0.00021 2.05501 R26 2.76466 -0.00110 -0.00231 0.00058 -0.00173 2.76293 R27 2.04918 0.00012 0.00029 -0.00019 0.00010 2.04928 R28 2.67554 -0.00068 0.00099 -0.00103 -0.00004 2.67551 R29 2.68196 -0.00047 0.00006 -0.00019 -0.00013 2.68183 R30 2.63258 -0.00075 0.00024 -0.00156 -0.00132 2.63126 R31 2.04089 0.00049 -0.00004 0.00041 0.00037 2.04126 R32 2.63859 -0.00022 0.00053 -0.00082 -0.00030 2.63830 R33 2.05437 -0.00010 0.00008 -0.00031 -0.00023 2.05414 R34 2.63959 -0.00064 0.00082 -0.00213 -0.00130 2.63828 R35 2.05309 -0.00006 0.00002 -0.00017 -0.00015 2.05293 R36 2.62625 -0.00045 -0.00005 -0.00074 -0.00079 2.62546 R37 2.05390 -0.00003 0.00005 -0.00006 -0.00001 2.05389 R38 2.05523 -0.00013 0.00039 -0.00060 -0.00021 2.05501 A1 2.09761 0.00013 -0.00010 0.00056 0.00046 2.09807 A2 2.08932 -0.00004 -0.00080 0.00001 -0.00080 2.08852 A3 2.09625 -0.00009 0.00090 -0.00056 0.00034 2.09659 A4 2.09761 0.00013 -0.00010 0.00056 0.00046 2.09807 A5 2.08932 -0.00004 -0.00080 0.00001 -0.00080 2.08852 A6 2.09625 -0.00009 0.00090 -0.00056 0.00034 2.09659 A7 2.15625 -0.00046 0.00007 -0.00131 -0.00124 2.15501 A8 2.06059 0.00034 0.00105 -0.00003 0.00102 2.06161 A9 2.06635 0.00012 -0.00112 0.00134 0.00022 2.06657 A10 2.02932 0.00033 0.00003 0.00076 0.00078 2.03010 A11 2.13084 -0.00054 -0.00004 0.00013 0.00009 2.13092 A12 2.12303 0.00021 0.00001 -0.00088 -0.00087 2.12216 A13 2.02932 0.00033 0.00003 0.00076 0.00078 2.03010 A14 2.12303 0.00021 0.00001 -0.00088 -0.00087 2.12216 A15 2.13084 -0.00054 -0.00004 0.00013 0.00009 2.13092 A16 2.15625 -0.00046 0.00007 -0.00131 -0.00124 2.15501 A17 2.06059 0.00034 0.00105 -0.00003 0.00102 2.06161 A18 2.06635 0.00012 -0.00112 0.00134 0.00022 2.06657 A19 2.37857 -0.00213 -0.00140 -0.00211 -0.00350 2.37507 A20 2.00206 0.00117 -0.00133 0.00213 0.00080 2.00286 A21 1.90255 0.00096 0.00273 -0.00002 0.00270 1.90526 A22 2.25225 -0.00135 -0.00068 -0.00123 -0.00191 2.25034 A23 2.00712 0.00081 0.00064 0.00086 0.00150 2.00862 A24 2.02382 0.00054 0.00004 0.00037 0.00041 2.02422 A25 2.12068 -0.00034 0.00027 -0.00095 -0.00068 2.11999 A26 2.11862 -0.00022 -0.00096 -0.00025 -0.00121 2.11741 A27 2.04389 0.00057 0.00069 0.00120 0.00189 2.04579 A28 2.11314 0.00003 -0.00042 0.00071 0.00029 2.11343 A29 2.07652 -0.00002 0.00009 -0.00024 -0.00015 2.07637 A30 2.09353 -0.00001 0.00032 -0.00047 -0.00015 2.09338 A31 2.07386 0.00018 -0.00003 0.00040 0.00037 2.07423 A32 2.10328 -0.00002 0.00004 0.00027 0.00030 2.10358 A33 2.10605 -0.00016 -0.00001 -0.00067 -0.00067 2.10537 A34 2.09565 -0.00009 0.00037 -0.00053 -0.00016 2.09549 A35 2.10050 -0.00002 0.00010 -0.00046 -0.00036 2.10014 A36 2.08704 0.00012 -0.00048 0.00099 0.00052 2.08755 A37 2.13924 -0.00031 -0.00024 0.00002 -0.00022 2.13901 A38 2.06866 0.00010 -0.00057 -0.00003 -0.00060 2.06805 A39 2.07529 0.00021 0.00081 0.00002 0.00083 2.07612 A40 2.37857 -0.00213 -0.00140 -0.00211 -0.00350 2.37507 A41 2.00206 0.00117 -0.00133 0.00213 0.00080 2.00286 A42 1.90255 0.00096 0.00273 -0.00002 0.00270 1.90526 A43 2.25225 -0.00135 -0.00068 -0.00123 -0.00191 2.25034 A44 2.00712 0.00081 0.00064 0.00086 0.00150 2.00862 A45 2.02382 0.00054 0.00004 0.00037 0.00041 2.02422 A46 2.12068 -0.00034 0.00027 -0.00095 -0.00068 2.11999 A47 2.11862 -0.00022 -0.00096 -0.00025 -0.00121 2.11741 A48 2.04389 0.00057 0.00069 0.00120 0.00189 2.04579 A49 2.11314 0.00003 -0.00042 0.00071 0.00029 2.11343 A50 2.07652 -0.00002 0.00009 -0.00024 -0.00015 2.07637 A51 2.09353 -0.00001 0.00032 -0.00047 -0.00015 2.09338 A52 2.07386 0.00018 -0.00003 0.00040 0.00037 2.07423 A53 2.10328 -0.00002 0.00004 0.00027 0.00030 2.10358 A54 2.10605 -0.00016 -0.00001 -0.00067 -0.00067 2.10537 A55 2.09565 -0.00009 0.00037 -0.00053 -0.00016 2.09549 A56 2.10050 -0.00002 0.00010 -0.00046 -0.00036 2.10014 A57 2.08704 0.00012 -0.00048 0.00099 0.00052 2.08755 A58 2.13924 -0.00031 -0.00024 0.00002 -0.00022 2.13901 A59 2.06866 0.00010 -0.00057 -0.00003 -0.00060 2.06805 A60 2.07529 0.00021 0.00081 0.00002 0.00083 2.07612 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D65 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D72 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D73 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D77 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002133 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.023825 0.001800 NO RMS Displacement 0.006939 0.001200 NO Predicted change in Energy=-2.616407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624417 0.000000 -0.005620 2 6 0 -0.624417 -0.000000 1.430120 3 6 0 0.547338 -0.000000 2.112391 4 6 0 1.849629 -0.000000 1.468296 5 6 0 1.849629 0.000000 -0.043796 6 6 0 0.547338 0.000000 -0.687891 7 1 0 0.508036 0.000000 -1.765264 8 6 0 3.024055 0.000000 -0.766044 9 6 0 3.389899 0.000000 -2.181613 10 6 0 2.546261 0.000000 -3.318632 11 6 0 3.066939 0.000000 -4.610018 12 6 0 4.445373 0.000000 -4.831586 13 6 0 5.304450 0.000000 -3.731071 14 6 0 4.784865 0.000000 -2.442550 15 1 0 5.470496 0.000000 -1.598456 16 1 0 6.381655 0.000000 -3.875695 17 1 0 4.841671 0.000000 -5.843088 18 1 0 2.381780 0.000000 -5.453900 19 1 0 1.470617 0.000000 -3.219681 20 1 0 3.926736 0.000000 -0.165079 21 6 0 3.024055 -0.000000 2.190544 22 6 0 3.389899 -0.000000 3.606113 23 6 0 2.546261 -0.000000 4.743132 24 6 0 3.066939 -0.000000 6.034518 25 6 0 4.445373 -0.000000 6.256086 26 6 0 5.304450 -0.000000 5.155571 27 6 0 4.784865 -0.000000 3.867050 28 1 0 5.470496 -0.000000 3.022956 29 1 0 6.381655 -0.000000 5.300195 30 1 0 4.841671 -0.000000 7.267588 31 1 0 2.381780 -0.000000 6.878400 32 1 0 1.470617 -0.000000 4.644181 33 1 0 3.926736 -0.000000 1.589579 34 1 0 0.508036 -0.000000 3.189764 35 1 0 -1.568634 -0.000000 1.967897 36 1 0 -1.568634 0.000000 -0.543397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435739 0.000000 3 C 2.420533 1.355915 0.000000 4 C 2.879815 2.474341 1.452866 0.000000 5 C 2.474341 2.879815 2.518949 1.512092 0.000000 6 C 1.355915 2.420533 2.800282 2.518949 1.452866 7 H 2.092557 3.390122 3.877854 3.500826 2.182504 8 C 3.726874 4.258460 3.797303 2.524193 1.378737 9 C 4.566145 5.399939 5.149623 3.961599 2.634899 10 C 4.585766 5.709977 5.787202 4.837352 3.348110 11 C 5.901407 7.078798 7.179079 6.199012 4.725699 12 C 6.999480 8.056781 7.963259 6.813692 5.446175 13 C 7.002175 7.860620 7.534996 6.242532 5.052898 14 C 5.932871 6.652661 6.221264 4.889819 3.790730 15 H 6.299610 6.805897 6.165052 4.745065 3.940513 16 H 8.003907 8.788442 8.360409 7.006961 5.934872 17 H 7.997134 9.098224 9.040517 7.899915 6.525650 18 H 6.222618 7.511787 7.785495 6.942621 5.436213 19 H 3.836581 5.099981 5.411417 4.703273 3.198420 20 H 4.553945 4.822619 4.075193 2.642402 2.080644 21 C 4.258460 3.726874 2.477949 1.378737 2.524193 22 C 5.399939 4.566145 3.211130 2.634899 3.961599 23 C 5.709977 4.585766 3.304011 3.348110 4.837352 24 C 7.078798 5.901407 4.661703 4.725699 6.199012 25 C 8.056781 6.999480 5.689014 5.446175 6.813692 26 C 7.860620 7.002175 5.647217 5.052898 6.242532 27 C 6.652661 5.932871 4.586444 3.790730 4.889819 28 H 6.805897 6.299610 5.006657 3.940513 4.745065 29 H 8.788442 8.003907 6.648409 5.934872 7.006961 30 H 9.098224 7.997134 6.709497 6.525650 7.899915 31 H 7.511787 6.222618 5.106860 5.436213 6.942621 32 H 5.099981 3.836581 2.694884 3.198420 4.703273 33 H 4.822619 4.553945 3.419599 2.080644 2.642402 34 H 3.390122 2.092557 1.078089 2.182504 3.500826 35 H 2.187764 1.086623 2.120899 3.454580 3.966286 36 H 1.086623 2.187764 3.395666 3.966286 3.454580 6 7 8 9 10 6 C 0.000000 7 H 1.078089 0.000000 8 C 2.477949 2.707174 0.000000 9 C 3.211130 2.911783 1.462080 0.000000 10 C 3.304011 2.562677 2.596919 1.415816 0.000000 11 C 4.661703 3.826306 3.844214 2.449787 1.392403 12 C 5.689014 4.990486 4.306829 2.852435 2.428097 13 C 5.647217 5.183627 3.740533 2.462991 2.788855 14 C 4.586444 4.330125 2.431281 1.419162 2.403928 15 H 5.006657 4.965263 2.584180 2.160777 3.392662 16 H 6.648409 6.241260 4.576397 3.438098 3.875637 17 H 6.709497 5.950550 5.392598 3.938787 3.412006 18 H 5.106860 4.137264 4.731650 3.424057 2.141594 19 H 2.694884 1.744102 2.904049 2.182024 1.080186 20 H 3.419599 3.774665 1.084431 2.086768 3.442470 21 C 3.797303 4.688151 2.956588 4.387436 5.529855 22 C 5.149623 6.095639 4.387436 5.787726 6.975945 23 C 5.787202 6.820086 5.529855 6.975945 8.061763 24 C 7.179079 8.208811 6.800697 8.222476 9.367631 25 C 7.963259 8.935584 7.164527 8.503457 9.761242 26 C 7.534996 8.420424 6.345528 7.582860 8.911774 27 C 6.221264 7.072073 4.956411 6.207435 7.526311 28 H 6.165052 6.895872 4.510166 5.605035 6.983329 29 H 8.360409 9.188042 6.933451 8.057795 9.433685 30 H 9.040517 10.018623 8.236685 9.560075 10.832218 31 H 7.785495 8.844424 7.671378 9.115928 10.198358 32 H 5.411417 6.481322 5.628827 7.090493 8.035135 33 H 4.075193 4.789831 2.522656 3.809210 5.098651 34 H 3.877854 4.955027 4.688151 6.095639 6.820086 35 H 3.395666 4.271890 5.344831 6.465715 6.699235 36 H 2.120899 2.409464 4.598082 5.222145 4.963294 11 12 13 14 15 11 C 0.000000 12 C 1.396127 0.000000 13 C 2.403955 1.396119 0.000000 14 C 2.765717 2.413037 1.389336 0.000000 15 H 3.853128 3.391756 2.139070 1.087467 0.000000 16 H 3.395080 2.159379 1.086870 2.145610 2.452760 17 H 2.161049 1.086365 2.162124 3.401013 4.290958 18 H 1.087005 2.155387 3.392660 3.852668 4.940103 19 H 2.116905 3.383403 3.867790 3.404141 4.315948 20 H 4.527332 4.695239 3.822877 2.433774 2.106600 21 C 6.800697 7.164527 6.345528 4.956411 4.510166 22 C 8.222476 8.503457 7.582860 6.207435 5.605035 23 C 9.367631 9.761242 8.911774 7.526311 6.983329 24 C 10.644537 10.953187 10.018642 8.649390 8.002461 25 C 10.953187 11.087672 10.024037 8.705258 7.921156 26 C 10.018642 10.024037 8.886642 7.615865 6.756068 27 C 8.649390 8.705258 7.615865 6.309599 5.508343 28 H 8.002461 7.921156 6.756068 5.508343 4.621412 29 H 10.449865 10.315143 9.095281 7.905684 6.958563 30 H 12.009463 12.105663 11.008391 9.710304 8.888316 31 H 11.508831 11.890424 11.004675 9.625743 9.022043 32 H 9.390870 9.931733 9.211032 7.823426 7.414145 33 H 6.258935 6.442077 5.496127 4.122433 3.542141 34 H 8.208811 8.935584 8.420424 7.072073 6.895872 35 H 8.047205 9.077513 8.928466 7.734274 7.891021 36 H 6.166518 7.386260 7.576315 6.631269 7.117759 16 17 18 19 20 16 H 0.000000 17 H 2.498436 0.000000 18 H 4.299969 2.490489 0.000000 19 H 4.954660 4.271566 2.412873 0.000000 20 H 4.449191 5.751251 5.509856 3.919580 0.000000 21 C 6.933451 8.236685 7.671378 5.628827 2.522656 22 C 8.057795 9.560075 9.115928 7.090493 3.809210 23 C 9.433685 10.832218 10.198358 8.035135 5.098651 24 C 10.449865 12.009463 11.508831 9.390870 6.258935 25 C 10.315143 12.105663 11.890424 9.931733 6.442077 26 C 9.095281 11.008391 11.004675 9.211032 5.496127 27 C 7.905684 9.710304 9.625743 7.823426 4.122433 28 H 6.958563 8.888316 9.022043 7.414145 3.542141 29 H 9.175891 11.249192 11.473864 9.833950 5.991315 30 H 11.249192 13.110676 12.957134 11.015753 7.488769 31 H 11.473864 12.957134 12.332300 10.139105 7.210929 32 H 9.833950 11.015753 10.139105 7.863861 5.400139 33 H 5.991315 7.488769 7.210929 5.400139 1.754659 34 H 9.188042 10.018623 8.844424 6.481322 4.789831 35 H 9.866846 10.104627 8.407665 6.012321 5.894800 36 H 8.620400 8.317376 6.302286 4.049634 5.508376 21 22 23 24 25 21 C 0.000000 22 C 1.462080 0.000000 23 C 2.596919 1.415816 0.000000 24 C 3.844214 2.449787 1.392403 0.000000 25 C 4.306829 2.852435 2.428097 1.396127 0.000000 26 C 3.740533 2.462991 2.788855 2.403955 1.396119 27 C 2.431281 1.419162 2.403928 2.765717 2.413037 28 H 2.584180 2.160777 3.392662 3.853128 3.391756 29 H 4.576397 3.438098 3.875637 3.395080 2.159379 30 H 5.392598 3.938787 3.412006 2.161049 1.086365 31 H 4.731650 3.424057 2.141594 1.087005 2.155387 32 H 2.904049 2.182024 1.080186 2.116905 3.383403 33 H 1.084431 2.086768 3.442470 4.527332 4.695239 34 H 2.707174 2.911783 2.562677 3.826306 4.990486 35 H 4.598082 5.222145 4.963294 6.166518 7.386260 36 H 5.344831 6.465715 6.699235 8.047205 9.077513 26 27 28 29 30 26 C 0.000000 27 C 1.389336 0.000000 28 H 2.139070 1.087467 0.000000 29 H 1.086870 2.145610 2.452760 0.000000 30 H 2.162124 3.401013 4.290958 2.498436 0.000000 31 H 3.392660 3.852668 4.940103 4.299969 2.490489 32 H 3.867790 3.404141 4.315948 4.954660 4.271566 33 H 3.822877 2.433774 2.106600 4.449191 5.751251 34 H 5.183627 4.330125 4.965263 6.241260 5.950550 35 H 7.576315 6.631269 7.117759 8.620400 8.317376 36 H 8.928466 7.734274 7.891021 9.866846 10.104627 31 32 33 34 35 31 H 0.000000 32 H 2.412873 0.000000 33 H 5.509856 3.919580 0.000000 34 H 4.137264 1.744102 3.774665 0.000000 35 H 6.302286 4.049634 5.508376 2.409464 0.000000 36 H 8.407665 6.012321 5.894800 4.271890 2.511294 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.717870 3.468810 2 6 0 -0.000000 -0.717870 3.468810 3 6 0 0.000000 -1.400141 2.297055 4 6 0 0.000000 -0.756046 0.994764 5 6 0 0.000000 0.756046 0.994764 6 6 0 0.000000 1.400141 2.297055 7 1 0 0.000000 2.477514 2.336357 8 6 0 0.000000 1.478294 -0.179662 9 6 0 0.000000 2.893863 -0.545506 10 6 0 0.000000 4.030882 0.298131 11 6 0 0.000000 5.322268 -0.222547 12 6 0 0.000000 5.543836 -1.600980 13 6 0 0.000000 4.443321 -2.460057 14 6 0 0.000000 3.154800 -1.940473 15 1 0 0.000000 2.310706 -2.626103 16 1 0 0.000000 4.587945 -3.537262 17 1 0 0.000000 6.555338 -1.997279 18 1 0 0.000000 6.166150 0.462613 19 1 0 0.000000 3.931931 1.373776 20 1 0 0.000000 0.877329 -1.082343 21 6 0 -0.000000 -1.478294 -0.179662 22 6 0 -0.000000 -2.893863 -0.545506 23 6 0 -0.000000 -4.030882 0.298131 24 6 0 -0.000000 -5.322268 -0.222547 25 6 0 -0.000000 -5.543836 -1.600980 26 6 0 -0.000000 -4.443321 -2.460057 27 6 0 -0.000000 -3.154800 -1.940473 28 1 0 -0.000000 -2.310706 -2.626103 29 1 0 -0.000000 -4.587945 -3.537262 30 1 0 -0.000000 -6.555338 -1.997279 31 1 0 -0.000000 -6.166150 0.462613 32 1 0 -0.000000 -3.931931 1.373776 33 1 0 -0.000000 -0.877329 -1.082343 34 1 0 -0.000000 -2.477514 2.336357 35 1 0 0.000000 -1.255647 4.413026 36 1 0 0.000000 1.255647 4.413026 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5934843 0.1624287 0.1275265 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1284.1621284702 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 3.09D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.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 (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.711233025 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0099 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 0.000175472 0.000000000 0.000042562 2 6 0.000175472 0.000000000 -0.000042562 3 6 0.000014324 -0.000000000 0.000029695 4 6 -0.000236407 -0.000000000 -0.000319061 5 6 -0.000236407 -0.000000000 0.000319061 6 6 0.000014324 -0.000000000 -0.000029695 7 1 -0.000083961 0.000000000 -0.000121700 8 6 0.000152622 0.000000000 0.000202156 9 6 0.000144541 -0.000000000 -0.000331905 10 6 0.000108284 0.000000000 0.000089180 11 6 0.000052848 0.000000000 0.000165614 12 6 -0.000042443 0.000000000 0.000150961 13 6 -0.000061389 0.000000000 -0.000066226 14 6 -0.000241008 -0.000000000 0.000274981 15 1 -0.000025567 -0.000000000 -0.000021781 16 1 -0.000019461 0.000000000 -0.000013017 17 1 -0.000012622 0.000000000 -0.000005837 18 1 0.000018124 0.000000000 -0.000014182 19 1 -0.000100122 -0.000000000 0.000049399 20 1 0.000136113 -0.000000000 -0.000215793 21 6 0.000152622 -0.000000000 -0.000202156 22 6 0.000144541 -0.000000000 0.000331905 23 6 0.000108284 -0.000000000 -0.000089180 24 6 0.000052848 -0.000000000 -0.000165614 25 6 -0.000042443 0.000000000 -0.000150961 26 6 -0.000061389 0.000000000 0.000066226 27 6 -0.000241008 0.000000000 -0.000274981 28 1 -0.000025567 -0.000000000 0.000021781 29 1 -0.000019461 0.000000000 0.000013017 30 1 -0.000012622 0.000000000 0.000005837 31 1 0.000018124 0.000000000 0.000014182 32 1 -0.000100122 -0.000000000 -0.000049399 33 1 0.000136113 -0.000000000 0.000215793 34 1 -0.000083961 0.000000000 0.000121700 35 1 0.000020652 -0.000000000 0.000044767 36 1 0.000020652 -0.000000000 -0.000044767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331905 RMS 0.000114438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452694 RMS 0.000108988 Search for a local minimum. Step number 7 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.03D-05 DEPred=-2.62D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.4270D+00 3.1534D-02 Trust test= 1.16D+00 RLast= 1.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.01258 0.01258 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01825 0.01825 0.02246 Eigenvalues --- 0.02286 0.03293 0.03293 0.15677 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16031 0.16079 0.16097 0.17492 0.21965 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22132 Eigenvalues --- 0.22158 0.22774 0.23389 0.23447 0.24420 Eigenvalues --- 0.25000 0.25000 0.28519 0.28906 0.31006 Eigenvalues --- 0.34314 0.34811 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34839 0.34934 Eigenvalues --- 0.35269 0.38099 0.38168 0.38422 0.38627 Eigenvalues --- 0.39157 0.40415 0.40849 0.41405 0.41789 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41931 0.43307 0.45298 0.51163 0.64754 Eigenvalues --- 0.73560 0.78718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.69057005D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16226 -0.16226 Iteration 1 RMS(Cart)= 0.00124635 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.04D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71315 0.00001 0.00004 -0.00006 -0.00002 2.71314 R2 2.56231 -0.00017 -0.00021 0.00007 -0.00014 2.56217 R3 2.05342 0.00000 -0.00000 0.00004 0.00003 2.05345 R4 2.56231 -0.00017 -0.00021 0.00007 -0.00014 2.56217 R5 2.05342 0.00000 -0.00000 0.00004 0.00003 2.05345 R6 2.74552 -0.00005 0.00001 -0.00002 -0.00001 2.74551 R7 2.03729 0.00012 0.00007 0.00010 0.00017 2.03746 R8 2.85744 -0.00044 -0.00047 -0.00068 -0.00114 2.85630 R9 2.60544 -0.00004 0.00026 -0.00003 0.00024 2.60567 R10 2.74552 -0.00005 0.00001 -0.00002 -0.00001 2.74551 R11 2.60544 -0.00004 0.00026 -0.00003 0.00024 2.60567 R12 2.03729 0.00012 0.00007 0.00010 0.00017 2.03746 R13 2.76293 -0.00031 -0.00028 -0.00015 -0.00043 2.76250 R14 2.04928 -0.00001 0.00002 -0.00012 -0.00010 2.04917 R15 2.67551 -0.00027 -0.00001 -0.00031 -0.00031 2.67519 R16 2.68183 -0.00036 -0.00002 -0.00062 -0.00064 2.68118 R17 2.63126 -0.00019 -0.00021 -0.00012 -0.00034 2.63092 R18 2.04126 0.00010 0.00006 0.00006 0.00012 2.04138 R19 2.63830 -0.00009 -0.00005 -0.00008 -0.00013 2.63817 R20 2.05414 -0.00000 -0.00004 0.00006 0.00002 2.05417 R21 2.63828 -0.00010 -0.00021 0.00006 -0.00015 2.63813 R22 2.05293 0.00000 -0.00002 0.00004 0.00002 2.05295 R23 2.62546 -0.00004 -0.00013 0.00018 0.00005 2.62552 R24 2.05389 -0.00002 -0.00000 -0.00003 -0.00003 2.05386 R25 2.05501 -0.00003 -0.00003 -0.00005 -0.00009 2.05493 R26 2.76293 -0.00031 -0.00028 -0.00015 -0.00043 2.76250 R27 2.04928 -0.00001 0.00002 -0.00012 -0.00010 2.04917 R28 2.67551 -0.00027 -0.00001 -0.00031 -0.00031 2.67519 R29 2.68183 -0.00036 -0.00002 -0.00062 -0.00064 2.68118 R30 2.63126 -0.00019 -0.00021 -0.00012 -0.00034 2.63092 R31 2.04126 0.00010 0.00006 0.00006 0.00012 2.04138 R32 2.63830 -0.00009 -0.00005 -0.00008 -0.00013 2.63817 R33 2.05414 -0.00000 -0.00004 0.00006 0.00002 2.05417 R34 2.63828 -0.00010 -0.00021 0.00006 -0.00015 2.63813 R35 2.05293 0.00000 -0.00002 0.00004 0.00002 2.05295 R36 2.62546 -0.00004 -0.00013 0.00018 0.00005 2.62552 R37 2.05389 -0.00002 -0.00000 -0.00003 -0.00003 2.05386 R38 2.05501 -0.00003 -0.00003 -0.00005 -0.00009 2.05493 A1 2.09807 0.00005 0.00007 0.00014 0.00022 2.09829 A2 2.08852 0.00003 -0.00013 0.00018 0.00005 2.08857 A3 2.09659 -0.00007 0.00005 -0.00032 -0.00027 2.09632 A4 2.09807 0.00005 0.00007 0.00014 0.00022 2.09829 A5 2.08852 0.00003 -0.00013 0.00018 0.00005 2.08857 A6 2.09659 -0.00007 0.00005 -0.00032 -0.00027 2.09632 A7 2.15501 -0.00015 -0.00020 -0.00041 -0.00061 2.15440 A8 2.06161 -0.00001 0.00017 -0.00046 -0.00029 2.06132 A9 2.06657 0.00016 0.00004 0.00087 0.00090 2.06747 A10 2.03010 0.00011 0.00013 0.00027 0.00040 2.03050 A11 2.13092 -0.00010 0.00001 -0.00014 -0.00013 2.13080 A12 2.12216 -0.00000 -0.00014 -0.00013 -0.00027 2.12189 A13 2.03010 0.00011 0.00013 0.00027 0.00040 2.03050 A14 2.12216 -0.00000 -0.00014 -0.00013 -0.00027 2.12189 A15 2.13092 -0.00010 0.00001 -0.00014 -0.00013 2.13080 A16 2.15501 -0.00015 -0.00020 -0.00041 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0.00000 0.00000 0.00000 0.00000 3.14159 D88 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.004328 0.001800 NO RMS Displacement 0.001246 0.001200 NO Predicted change in Energy=-2.845335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622946 0.000000 -0.005615 2 6 0 -0.622946 -0.000000 1.430115 3 6 0 0.548596 -0.000000 2.112602 4 6 0 1.850629 -0.000000 1.467993 5 6 0 1.850629 0.000000 -0.043493 6 6 0 0.548596 0.000000 -0.688102 7 1 0 0.508744 0.000000 -1.765545 8 6 0 3.025355 0.000000 -0.765491 9 6 0 3.390126 0.000000 -2.181100 10 6 0 2.545616 0.000000 -3.317263 11 6 0 3.065626 0.000000 -4.608728 12 6 0 4.443895 0.000000 -4.830897 13 6 0 5.303635 0.000000 -3.731003 14 6 0 4.784719 0.000000 -2.442183 15 1 0 5.470517 0.000000 -1.598284 16 1 0 6.380719 0.000000 -3.876413 17 1 0 4.839565 0.000000 -5.842655 18 1 0 2.380248 0.000000 -5.452448 19 1 0 1.469991 0.000000 -3.217390 20 1 0 3.928868 0.000000 -0.165878 21 6 0 3.025355 -0.000000 2.189991 22 6 0 3.390126 -0.000000 3.605600 23 6 0 2.545616 -0.000000 4.741763 24 6 0 3.065626 -0.000000 6.033228 25 6 0 4.443895 -0.000000 6.255397 26 6 0 5.303635 -0.000000 5.155503 27 6 0 4.784719 -0.000000 3.866683 28 1 0 5.470517 -0.000000 3.022784 29 1 0 6.380719 -0.000000 5.300913 30 1 0 4.839565 -0.000000 7.267155 31 1 0 2.380248 -0.000000 6.876948 32 1 0 1.469991 -0.000000 4.641890 33 1 0 3.928868 -0.000000 1.590378 34 1 0 0.508744 -0.000000 3.190045 35 1 0 -1.567152 -0.000000 1.967947 36 1 0 -1.567152 0.000000 -0.543447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435730 0.000000 3 C 2.420611 1.355839 0.000000 4 C 2.879252 2.473865 1.452862 0.000000 5 C 2.473865 2.879252 2.518737 1.511487 0.000000 6 C 1.355839 2.420611 2.800705 2.518737 1.452862 7 H 2.092385 3.390128 3.878353 3.500918 2.183144 8 C 3.726595 4.258026 3.797072 2.523576 1.378863 9 C 4.564810 5.398669 5.148803 3.960548 2.634277 10 C 4.583317 5.707660 5.785458 4.835461 3.346726 11 C 5.898662 7.076241 7.177167 6.196996 4.724149 12 C 6.996872 8.054387 7.961503 6.811831 5.444654 13 C 7.000205 7.858849 7.533798 6.241219 5.051829 14 C 5.931248 6.651130 6.220193 4.888595 3.789802 15 H 6.298166 6.804520 6.164088 4.744012 3.939666 16 H 8.002150 8.786954 8.359543 7.006026 5.934053 17 H 7.994376 9.095724 9.038724 7.898057 6.524110 18 H 6.219901 7.509251 7.783633 6.940678 5.434822 19 H 3.833522 5.097028 5.409047 4.700819 3.196640 20 H 4.554635 4.823506 4.076483 2.643599 2.081840 21 C 4.258026 3.726595 2.477967 1.378863 2.523576 22 C 5.398669 4.564810 3.209881 2.634277 3.960548 23 C 5.707660 4.583317 3.301602 3.346726 4.835461 24 C 7.076241 5.898662 4.659050 4.724149 6.196996 25 C 8.054387 6.996872 5.686484 5.444654 6.811831 26 C 7.858849 7.000205 5.645320 5.051829 6.241219 27 C 6.651130 5.931248 4.584925 3.789802 4.888595 28 H 6.804520 6.298166 5.005371 3.939666 4.744012 29 H 8.786954 8.002150 6.646727 5.934053 7.006026 30 H 9.095724 7.994376 6.706849 6.524110 7.898057 31 H 7.509251 6.219901 5.104306 5.434822 6.940678 32 H 5.097028 3.833522 2.691889 3.196640 4.700819 33 H 4.823506 4.554635 3.420374 2.081840 2.643599 34 H 3.390128 2.092385 1.078180 2.183144 3.500918 35 H 2.187800 1.086640 2.120687 3.454153 3.965742 36 H 1.086640 2.187800 3.395731 3.965742 3.454153 6 7 8 9 10 6 C 0.000000 7 H 1.078180 0.000000 8 C 2.477967 2.708033 0.000000 9 C 3.209881 2.911194 1.461851 0.000000 10 C 3.301602 2.560601 2.596477 1.415650 0.000000 11 C 4.659050 3.823785 3.843448 2.449219 1.392225 12 C 5.686484 4.988165 4.305784 2.851639 2.427869 13 C 5.645320 5.182085 3.739628 2.462461 2.788880 14 C 4.584925 4.329181 2.430362 1.418821 2.404028 15 H 5.005371 4.964592 2.583091 2.160486 3.392630 16 H 6.646727 6.239860 4.575620 3.437692 3.875650 17 H 6.706849 5.948011 5.391562 3.938001 3.411715 18 H 5.104306 4.134704 4.731145 3.423678 2.141579 19 H 2.691889 1.741221 2.903612 2.181929 1.080251 20 H 3.420374 3.775737 1.084376 2.085992 3.441601 21 C 3.797072 4.688241 2.955482 4.386285 5.528110 22 C 5.148803 6.095209 4.386285 5.786701 6.974184 23 C 5.785458 6.818645 5.528110 6.974184 8.059027 24 C 7.177167 8.207223 6.798838 8.220735 9.364940 25 C 7.961503 8.934256 7.162759 8.502053 9.759062 26 C 7.533798 8.419732 6.344189 7.582035 8.910355 27 C 6.220193 7.071489 4.955038 6.206495 7.524804 28 H 6.164088 6.895455 4.508863 5.604323 6.982209 29 H 8.359543 9.187760 6.932512 8.057554 9.432973 30 H 9.038724 10.017269 8.234971 9.558786 10.830148 31 H 7.783633 8.842806 7.669618 9.114170 10.195553 32 H 5.409047 6.479138 5.626627 7.088027 8.031506 33 H 4.076483 4.791605 2.523184 3.809763 5.098856 34 H 3.878353 4.955591 4.688241 6.095209 6.818645 35 H 3.395731 4.271803 5.344418 6.464456 6.696887 36 H 2.120687 2.408914 4.597871 5.220777 4.960737 11 12 13 14 15 11 C 0.000000 12 C 1.396060 0.000000 13 C 2.403973 1.396037 0.000000 14 C 2.765718 2.412906 1.389363 0.000000 15 H 3.853086 3.391716 2.139238 1.087421 0.000000 16 H 3.395015 2.159242 1.086855 2.145747 2.453230 17 H 2.160887 1.086374 2.162044 3.400914 4.291012 18 H 1.087018 2.155218 3.392575 3.852684 4.940076 19 H 2.117043 3.383416 3.867896 3.404169 4.315752 20 H 4.525936 4.693362 3.821007 2.431881 2.104392 21 C 6.798838 7.162759 6.344189 4.955038 4.508863 22 C 8.220735 8.502053 7.582035 6.206495 5.604323 23 C 9.364940 9.759062 8.910355 7.524804 6.982209 24 C 10.641956 10.951202 10.017429 8.647998 8.001467 25 C 10.951202 11.086293 10.023339 8.704255 7.920496 26 C 10.017429 10.023339 8.886506 7.615386 6.755848 27 C 8.647998 8.704255 7.615386 6.308866 5.507829 28 H 8.001467 7.920496 6.755848 5.507829 4.621068 29 H 10.449441 10.315273 9.095912 7.905868 6.958979 30 H 12.007641 12.104520 11.007944 9.709493 8.887863 31 H 11.506107 11.888325 11.003400 9.624328 9.021049 32 H 9.387225 9.928635 9.208809 7.821222 7.412421 33 H 6.258922 6.441896 5.496097 4.122382 3.541786 34 H 8.207223 8.934256 8.419732 7.071489 6.895455 35 H 8.044581 9.075073 8.926686 7.732755 7.889663 36 H 6.163533 7.383421 7.574181 6.629590 7.116282 16 17 18 19 20 16 H 0.000000 17 H 2.498252 0.000000 18 H 4.299727 2.490080 0.000000 19 H 4.954751 4.271538 2.413307 0.000000 20 H 4.447431 5.749361 5.508724 3.918903 0.000000 21 C 6.932512 8.234971 7.669618 5.626627 2.523184 22 C 8.057554 9.558786 9.114170 7.088027 3.809763 23 C 9.432973 10.830148 10.195553 8.031506 5.098856 24 C 10.449441 12.007641 11.506107 9.387225 6.258922 25 C 10.315273 12.104520 11.888325 9.928635 6.441896 26 C 9.095912 11.007944 11.003400 9.208809 5.496097 27 C 7.905868 9.709493 9.624328 7.821222 4.122382 28 H 6.958979 8.887863 9.021049 7.412421 3.541786 29 H 9.177326 11.249634 11.473384 9.832433 5.991442 30 H 11.249634 13.109809 12.955174 11.012706 7.488615 31 H 11.473384 12.955174 12.329396 10.135296 7.211077 32 H 9.832433 11.012706 10.135296 7.859280 5.400066 33 H 5.991442 7.488615 7.211077 5.400066 1.756257 34 H 9.187760 10.017269 8.842806 6.479138 4.791605 35 H 9.865353 10.102054 8.405012 6.009322 5.895714 36 H 8.618428 8.314302 6.299227 4.046506 5.508974 21 22 23 24 25 21 C 0.000000 22 C 1.461851 0.000000 23 C 2.596477 1.415650 0.000000 24 C 3.843448 2.449219 1.392225 0.000000 25 C 4.305784 2.851639 2.427869 1.396060 0.000000 26 C 3.739628 2.462461 2.788880 2.403973 1.396037 27 C 2.430362 1.418821 2.404028 2.765718 2.412906 28 H 2.583091 2.160486 3.392630 3.853086 3.391716 29 H 4.575620 3.437692 3.875650 3.395015 2.159242 30 H 5.391562 3.938001 3.411715 2.160887 1.086374 31 H 4.731145 3.423678 2.141579 1.087018 2.155218 32 H 2.903612 2.181929 1.080251 2.117043 3.383416 33 H 1.084376 2.085992 3.441601 4.525936 4.693362 34 H 2.708033 2.911194 2.560601 3.823785 4.988165 35 H 4.597871 5.220777 4.960737 6.163533 7.383421 36 H 5.344418 6.464456 6.696887 8.044581 9.075073 26 27 28 29 30 26 C 0.000000 27 C 1.389363 0.000000 28 H 2.139238 1.087421 0.000000 29 H 1.086855 2.145747 2.453230 0.000000 30 H 2.162044 3.400914 4.291012 2.498252 0.000000 31 H 3.392575 3.852684 4.940076 4.299727 2.490080 32 H 3.867896 3.404169 4.315752 4.954751 4.271538 33 H 3.821007 2.431881 2.104392 4.447431 5.749361 34 H 5.182085 4.329181 4.964592 6.239860 5.948011 35 H 7.574181 6.629590 7.116282 8.618428 8.314302 36 H 8.926686 7.732755 7.889663 9.865353 10.102054 31 32 33 34 35 31 H 0.000000 32 H 2.413307 0.000000 33 H 5.508724 3.918903 0.000000 34 H 4.134704 1.741221 3.775737 0.000000 35 H 6.299227 4.046506 5.508974 2.408914 0.000000 36 H 8.405012 6.009322 5.895714 4.271803 2.511393 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.717865 3.467402 2 6 0 -0.000000 -0.717865 3.467402 3 6 0 0.000000 -1.400352 2.295860 4 6 0 0.000000 -0.755743 0.993827 5 6 0 0.000000 0.755743 0.993827 6 6 0 0.000000 1.400352 2.295860 7 1 0 0.000000 2.477795 2.335712 8 6 0 -0.000000 1.477741 -0.180899 9 6 0 -0.000000 2.893350 -0.545670 10 6 0 0.000000 4.029513 0.298840 11 6 0 -0.000000 5.320978 -0.221170 12 6 0 -0.000000 5.543147 -1.599439 13 6 0 -0.000000 4.443253 -2.459179 14 6 0 -0.000000 3.154433 -1.940263 15 1 0 -0.000000 2.310534 -2.626061 16 1 0 -0.000000 4.588663 -3.536263 17 1 0 -0.000000 6.554905 -1.995109 18 1 0 0.000000 6.164698 0.464208 19 1 0 0.000000 3.929640 1.374465 20 1 0 -0.000000 0.878128 -1.084412 21 6 0 -0.000000 -1.477741 -0.180899 22 6 0 -0.000000 -2.893350 -0.545670 23 6 0 -0.000000 -4.029513 0.298840 24 6 0 -0.000000 -5.320978 -0.221170 25 6 0 -0.000000 -5.543147 -1.599439 26 6 0 -0.000000 -4.443253 -2.459179 27 6 0 -0.000000 -3.154433 -1.940263 28 1 0 -0.000000 -2.310534 -2.626061 29 1 0 -0.000000 -4.588663 -3.536263 30 1 0 -0.000000 -6.554905 -1.995109 31 1 0 -0.000000 -6.164698 0.464208 32 1 0 -0.000000 -3.929640 1.374465 33 1 0 -0.000000 -0.878128 -1.084412 34 1 0 -0.000000 -2.477795 2.335712 35 1 0 0.000000 -1.255697 4.411608 36 1 0 0.000000 1.255697 4.411608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5939652 0.1624821 0.1275815 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1284.3705054332 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 3.09D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.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 (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.711236251 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0099 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 0.000057717 0.000000000 0.000036768 2 6 0.000057717 0.000000000 -0.000036768 3 6 0.000007671 -0.000000000 0.000002620 4 6 -0.000012213 -0.000000000 -0.000074400 5 6 -0.000012213 -0.000000000 0.000074400 6 6 0.000007671 -0.000000000 -0.000002620 7 1 -0.000042864 0.000000000 0.000010941 8 6 -0.000061973 0.000000000 0.000147529 9 6 0.000019883 -0.000000000 -0.000146382 10 6 0.000033952 0.000000000 0.000042642 11 6 0.000003233 0.000000000 0.000032046 12 6 0.000017168 0.000000000 0.000057208 13 6 -0.000012374 0.000000000 -0.000027401 14 6 -0.000059662 -0.000000000 0.000044170 15 1 0.000005748 -0.000000000 -0.000021753 16 1 -0.000006231 0.000000000 -0.000004106 17 1 -0.000004875 0.000000000 -0.000000319 18 1 0.000009933 0.000000000 -0.000002807 19 1 0.000000804 -0.000000000 -0.000013587 20 1 0.000031415 -0.000000000 -0.000032597 21 6 -0.000061973 -0.000000000 -0.000147529 22 6 0.000019883 -0.000000000 0.000146382 23 6 0.000033952 -0.000000000 -0.000042642 24 6 0.000003233 -0.000000000 -0.000032046 25 6 0.000017168 0.000000000 -0.000057208 26 6 -0.000012374 0.000000000 0.000027401 27 6 -0.000059662 0.000000000 -0.000044170 28 1 0.000005748 -0.000000000 0.000021753 29 1 -0.000006231 0.000000000 0.000004106 30 1 -0.000004875 0.000000000 0.000000319 31 1 0.000009933 0.000000000 0.000002807 32 1 0.000000804 -0.000000000 0.000013587 33 1 0.000031415 -0.000000000 0.000032597 34 1 -0.000042864 0.000000000 -0.000010941 35 1 0.000012670 -0.000000000 0.000017651 36 1 0.000012670 -0.000000000 -0.000017651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147529 RMS 0.000037813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139775 RMS 0.000026413 Search for a local minimum. Step number 8 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.23D-06 DEPred=-2.85D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-03 DXNew= 1.4270D+00 1.3023D-02 Trust test= 1.13D+00 RLast= 4.34D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.01258 0.01258 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01826 0.01826 0.02246 Eigenvalues --- 0.02286 0.03293 0.03293 0.14747 0.15831 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16021 0.16041 0.16106 0.16579 0.20981 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22020 Eigenvalues --- 0.22175 0.22759 0.23276 0.23447 0.24420 Eigenvalues --- 0.25000 0.25000 0.28519 0.28664 0.31781 Eigenvalues --- 0.34320 0.34808 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34846 0.34948 Eigenvalues --- 0.35156 0.38041 0.38168 0.38423 0.38625 Eigenvalues --- 0.38985 0.40281 0.40790 0.41534 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41852 0.44294 0.45030 0.49160 0.64754 Eigenvalues --- 0.72985 0.83567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-4.06182084D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27421 -0.30887 0.03466 Iteration 1 RMS(Cart)= 0.00047583 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.08D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71314 -0.00004 -0.00001 -0.00011 -0.00012 2.71302 R2 2.56217 -0.00007 0.00001 -0.00016 -0.00015 2.56201 R3 2.05345 -0.00000 0.00001 -0.00001 -0.00000 2.05345 R4 2.56217 -0.00007 0.00001 -0.00016 -0.00015 2.56201 R5 2.05345 -0.00000 0.00001 -0.00001 -0.00000 2.05345 R6 2.74551 -0.00003 -0.00000 -0.00005 -0.00005 2.74546 R7 2.03746 -0.00001 0.00003 -0.00005 -0.00002 2.03745 R8 2.85630 -0.00014 -0.00021 -0.00012 -0.00034 2.85596 R9 2.60567 -0.00006 0.00001 -0.00009 -0.00009 2.60559 R10 2.74551 -0.00003 -0.00000 -0.00005 -0.00005 2.74546 R11 2.60567 -0.00006 0.00001 -0.00009 -0.00009 2.60559 R12 2.03746 -0.00001 0.00003 -0.00005 -0.00002 2.03745 R13 2.76250 0.00004 -0.00006 0.00030 0.00024 2.76274 R14 2.04917 0.00001 -0.00003 0.00002 -0.00001 2.04916 R15 2.67519 -0.00007 -0.00009 -0.00009 -0.00017 2.67502 R16 2.68118 -0.00005 -0.00017 0.00003 -0.00014 2.68104 R17 2.63092 -0.00003 -0.00005 -0.00002 -0.00006 2.63086 R18 2.04138 -0.00000 0.00002 -0.00002 0.00000 2.04138 R19 2.63817 -0.00002 -0.00002 -0.00001 -0.00003 2.63814 R20 2.05417 -0.00000 0.00001 -0.00002 -0.00001 2.05416 R21 2.63813 -0.00006 0.00000 -0.00015 -0.00015 2.63798 R22 2.05295 -0.00000 0.00001 -0.00001 -0.00000 2.05295 R23 2.62552 -0.00002 0.00004 -0.00006 -0.00002 2.62550 R24 2.05386 -0.00001 -0.00001 -0.00001 -0.00002 2.05384 R25 2.05493 -0.00001 -0.00002 -0.00003 -0.00004 2.05489 R26 2.76250 0.00004 -0.00006 0.00030 0.00024 2.76274 R27 2.04917 0.00001 -0.00003 0.00002 -0.00001 2.04916 R28 2.67519 -0.00007 -0.00009 -0.00009 -0.00017 2.67502 R29 2.68118 -0.00005 -0.00017 0.00003 -0.00014 2.68104 R30 2.63092 -0.00003 -0.00005 -0.00002 -0.00006 2.63086 R31 2.04138 -0.00000 0.00002 -0.00002 0.00000 2.04138 R32 2.63817 -0.00002 -0.00002 -0.00001 -0.00003 2.63814 R33 2.05417 -0.00000 0.00001 -0.00002 -0.00001 2.05416 R34 2.63813 -0.00006 0.00000 -0.00015 -0.00015 2.63798 R35 2.05295 -0.00000 0.00001 -0.00001 -0.00000 2.05295 R36 2.62552 -0.00002 0.00004 -0.00006 -0.00002 2.62550 R37 2.05386 -0.00001 -0.00001 -0.00001 -0.00002 2.05384 R38 2.05493 -0.00001 -0.00002 -0.00003 -0.00004 2.05489 A1 2.09829 0.00001 0.00004 0.00004 0.00009 2.09838 A2 2.08857 0.00002 0.00004 0.00007 0.00011 2.08868 A3 2.09632 -0.00003 -0.00008 -0.00011 -0.00020 2.09612 A4 2.09829 0.00001 0.00004 0.00004 0.00009 2.09838 A5 2.08857 0.00002 0.00004 0.00007 0.00011 2.08868 A6 2.09632 -0.00003 -0.00008 -0.00011 -0.00020 2.09612 A7 2.15440 -0.00004 -0.00012 -0.00006 -0.00019 2.15421 A8 2.06132 -0.00003 -0.00012 -0.00012 -0.00023 2.06109 A9 2.06747 0.00006 0.00024 0.00018 0.00042 2.06789 A10 2.03050 0.00002 0.00008 0.00002 0.00010 2.03060 A11 2.13080 0.00006 -0.00004 0.00011 0.00007 2.13087 A12 2.12189 -0.00008 -0.00004 -0.00013 -0.00017 2.12172 A13 2.03050 0.00002 0.00008 0.00002 0.00010 2.03060 A14 2.12189 -0.00008 -0.00004 -0.00013 -0.00017 2.12172 A15 2.13080 0.00006 -0.00004 0.00011 0.00007 2.13087 A16 2.15440 -0.00004 -0.00012 -0.00006 -0.00019 2.15421 A17 2.06132 -0.00003 -0.00012 -0.00012 -0.00023 2.06109 A18 2.06747 0.00006 0.00024 0.00018 0.00042 2.06789 A19 2.37408 0.00003 -0.00015 0.00006 -0.00009 2.37399 A20 2.00459 0.00003 0.00045 -0.00008 0.00037 2.00496 A21 1.90451 -0.00006 -0.00030 0.00002 -0.00028 1.90423 A22 2.25020 0.00004 0.00003 0.00003 0.00006 2.25026 A23 2.00806 -0.00006 -0.00021 0.00001 -0.00020 2.00786 A24 2.02493 0.00002 0.00018 -0.00004 0.00014 2.02507 A25 2.11960 -0.00002 -0.00008 -0.00004 -0.00012 2.11948 A26 2.11741 0.00002 0.00004 0.00005 0.00010 2.11751 A27 2.04617 -0.00000 0.00004 -0.00002 0.00002 2.04620 A28 2.11341 0.00001 -0.00002 0.00004 0.00002 2.11342 A29 2.07659 0.00001 0.00006 0.00001 0.00008 2.07667 A30 2.09319 -0.00001 -0.00005 -0.00005 -0.00010 2.09309 A31 2.07443 0.00001 0.00004 0.00002 0.00006 2.07449 A32 2.10340 -0.00001 -0.00006 -0.00001 -0.00007 2.10333 A33 2.10535 0.00000 0.00002 -0.00001 0.00001 2.10536 A34 2.09537 -0.00002 -0.00003 -0.00005 -0.00008 2.09529 A35 2.10006 0.00000 -0.00001 0.00001 -0.00000 2.10006 A36 2.08776 0.00001 0.00004 0.00004 0.00008 2.08784 A37 2.13864 0.00000 -0.00010 0.00007 -0.00002 2.13861 A38 2.06814 0.00002 0.00004 0.00010 0.00015 2.06828 A39 2.07641 -0.00002 0.00005 -0.00018 -0.00013 2.07629 A40 2.37408 0.00003 -0.00015 0.00006 -0.00009 2.37399 A41 2.00459 0.00003 0.00045 -0.00008 0.00037 2.00496 A42 1.90451 -0.00006 -0.00030 0.00002 -0.00028 1.90423 A43 2.25020 0.00004 0.00003 0.00003 0.00006 2.25026 A44 2.00806 -0.00006 -0.00021 0.00001 -0.00020 2.00786 A45 2.02493 0.00002 0.00018 -0.00004 0.00014 2.02507 A46 2.11960 -0.00002 -0.00008 -0.00004 -0.00012 2.11948 A47 2.11741 0.00002 0.00004 0.00005 0.00010 2.11751 A48 2.04617 -0.00000 0.00004 -0.00002 0.00002 2.04620 A49 2.11341 0.00001 -0.00002 0.00004 0.00002 2.11342 A50 2.07659 0.00001 0.00006 0.00001 0.00008 2.07667 A51 2.09319 -0.00001 -0.00005 -0.00005 -0.00010 2.09309 A52 2.07443 0.00001 0.00004 0.00002 0.00006 2.07449 A53 2.10340 -0.00001 -0.00006 -0.00001 -0.00007 2.10333 A54 2.10535 0.00000 0.00002 -0.00001 0.00001 2.10536 A55 2.09537 -0.00002 -0.00003 -0.00005 -0.00008 2.09529 A56 2.10006 0.00000 -0.00001 0.00001 -0.00000 2.10006 A57 2.08776 0.00001 0.00004 0.00004 0.00008 2.08784 A58 2.13864 0.00000 -0.00010 0.00007 -0.00002 2.13861 A59 2.06814 0.00002 0.00004 0.00010 0.00015 2.06828 A60 2.07641 -0.00002 0.00005 -0.00018 -0.00013 2.07629 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 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3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D65 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D72 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D73 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D80 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001817 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-2.026907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623106 0.000000 -0.005583 2 6 0 -0.623106 -0.000000 1.430083 3 6 0 0.548307 -0.000000 2.112633 4 6 0 1.850249 -0.000000 1.467904 5 6 0 1.850249 0.000000 -0.043404 6 6 0 0.548307 0.000000 -0.688133 7 1 0 0.508110 0.000000 -1.765555 8 6 0 3.025061 0.000000 -0.765174 9 6 0 3.389983 0.000000 -2.180877 10 6 0 2.545685 0.000000 -3.317085 11 6 0 3.066017 0.000000 -4.608384 12 6 0 4.444323 0.000000 -4.830220 13 6 0 5.303818 0.000000 -3.730233 14 6 0 4.784574 0.000000 -2.441557 15 1 0 5.470247 0.000000 -1.597584 16 1 0 6.380919 0.000000 -3.875451 17 1 0 4.840164 0.000000 -5.841910 18 1 0 2.380925 0.000000 -5.452331 19 1 0 1.470036 0.000000 -3.217465 20 1 0 3.928689 0.000000 -0.165743 21 6 0 3.025061 -0.000000 2.189674 22 6 0 3.389983 -0.000000 3.605377 23 6 0 2.545685 -0.000000 4.741585 24 6 0 3.066017 -0.000000 6.032884 25 6 0 4.444323 -0.000000 6.254720 26 6 0 5.303818 -0.000000 5.154733 27 6 0 4.784574 -0.000000 3.866057 28 1 0 5.470247 -0.000000 3.022084 29 1 0 6.380919 -0.000000 5.299951 30 1 0 4.840164 -0.000000 7.266410 31 1 0 2.380925 -0.000000 6.876831 32 1 0 1.470036 -0.000000 4.641965 33 1 0 3.928689 -0.000000 1.590243 34 1 0 0.508110 -0.000000 3.190055 35 1 0 -1.567249 -0.000000 1.968018 36 1 0 -1.567249 0.000000 -0.543518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435667 0.000000 3 C 2.420547 1.355759 0.000000 4 C 2.879001 2.473644 1.452834 0.000000 5 C 2.473644 2.879001 2.518640 1.511309 0.000000 6 C 1.355759 2.420547 2.800766 2.518640 1.452834 7 H 2.092164 3.389949 3.878396 3.500942 2.183378 8 C 3.726406 4.257732 3.796852 2.523257 1.378817 9 C 4.564732 5.398510 5.148723 3.960352 2.634307 10 C 4.583370 5.707612 5.785443 4.835262 3.346732 11 C 5.898763 7.076208 7.177112 6.196723 4.724101 12 C 6.996853 8.054206 7.961290 6.811431 5.444522 13 C 7.000103 7.858581 7.533522 6.240815 5.051717 14 C 5.931017 6.650759 6.219855 4.888164 3.789644 15 H 6.297890 6.804096 6.163700 4.743586 3.939526 16 H 8.002015 8.786641 8.359217 7.005600 5.933933 17 H 7.994375 9.095560 9.038517 7.897657 6.523976 18 H 6.220230 7.509450 7.783776 6.940553 5.434897 19 H 3.833723 5.097151 5.409208 4.700771 3.196752 20 H 4.554612 4.823432 4.076515 2.643618 2.082038 21 C 4.257732 3.726406 2.477952 1.378817 2.523257 22 C 5.398510 4.564732 3.209892 2.634307 3.960352 23 C 5.707612 4.583370 3.301652 3.346732 4.835262 24 C 7.076208 5.898763 4.659102 4.724101 6.196723 25 C 8.054206 6.996853 5.686460 5.444522 6.811431 26 C 7.858581 7.000103 5.645286 5.051717 6.240815 27 C 6.650759 5.931017 4.584806 3.789644 4.888164 28 H 6.804096 6.297890 5.005256 3.939526 4.743586 29 H 8.786641 8.002015 6.646680 5.933933 7.005600 30 H 9.095560 7.994375 6.706821 6.523976 7.897657 31 H 7.509450 6.220230 5.104515 5.434897 6.940553 32 H 5.097151 3.833723 2.692045 3.196752 4.700771 33 H 4.823432 4.554612 3.420507 2.082038 2.643618 34 H 3.389949 2.092164 1.078172 2.183378 3.500942 35 H 2.187809 1.086637 2.120494 3.453897 3.965490 36 H 1.086637 2.187809 3.395691 3.965490 3.453897 6 7 8 9 10 6 C 0.000000 7 H 1.078172 0.000000 8 C 2.477952 2.708469 0.000000 9 C 3.209892 2.911646 1.461979 0.000000 10 C 3.301652 2.561046 2.596546 1.415559 0.000000 11 C 4.659102 3.824208 3.843428 2.449030 1.392192 12 C 5.686460 4.988581 4.305682 2.851430 2.427839 13 C 5.645286 5.182546 3.739559 2.462371 2.788905 14 C 4.584806 4.329564 2.430256 1.418745 2.403991 15 H 5.005256 4.964979 2.582990 2.160493 3.392602 16 H 6.646680 6.240317 4.575544 3.437628 3.875667 17 H 6.706821 5.948392 5.391460 3.937790 3.411653 18 H 5.104515 4.135185 4.731211 3.423538 2.141594 19 H 2.692045 1.741651 2.903762 2.181905 1.080252 20 H 3.420507 3.776210 1.084371 2.085898 3.441461 21 C 3.796852 4.688164 2.954849 4.385760 5.527585 22 C 5.148723 6.095252 4.385760 5.786254 6.973759 23 C 5.785443 6.818694 5.527585 6.973759 8.058670 24 C 7.177112 8.207225 6.798182 8.220148 9.364437 25 C 7.961290 8.934125 7.161928 8.501231 9.758293 26 C 7.533522 8.419572 6.343345 7.581156 8.909489 27 C 6.219855 7.071294 4.954209 6.205666 7.523972 28 H 6.163700 6.895237 4.508022 5.603419 6.981270 29 H 8.359217 9.187561 6.931633 8.056581 9.431985 30 H 9.038517 10.017140 8.234133 9.557942 10.829359 31 H 7.783776 8.842979 7.669105 9.113741 10.195248 32 H 5.409208 6.479323 5.626301 7.087833 8.031407 33 H 4.076515 4.791841 2.522803 3.809403 5.098487 34 H 3.878396 4.955610 4.688164 6.095252 6.818694 35 H 3.395691 4.271614 5.344124 6.464324 6.696905 36 H 2.120494 2.408421 4.597657 5.220641 4.960736 11 12 13 14 15 11 C 0.000000 12 C 1.396044 0.000000 13 C 2.403936 1.395960 0.000000 14 C 2.765607 2.412775 1.389352 0.000000 15 H 3.852952 3.391527 2.139132 1.087399 0.000000 16 H 3.394962 2.159164 1.086846 2.145780 2.453162 17 H 2.160830 1.086374 2.161980 3.400808 4.290840 18 H 1.087013 2.155141 3.392481 3.852570 4.939938 19 H 2.117028 3.383395 3.867921 3.404144 4.315750 20 H 4.525623 4.692891 3.820545 2.431433 2.103941 21 C 6.798182 7.161928 6.343345 4.954209 4.508022 22 C 8.220148 8.501231 7.581156 6.205666 5.603419 23 C 9.364437 9.758293 8.909489 7.523972 6.981270 24 C 10.641269 10.950195 10.016297 8.646941 8.000273 25 C 10.950195 11.084940 10.021876 8.702931 7.919040 26 C 10.016297 10.021876 8.884965 7.614015 6.754367 27 C 8.646941 8.702931 7.614015 6.307614 5.506498 28 H 8.000273 7.919040 6.754367 5.506498 4.619668 29 H 10.448143 10.313621 9.094194 7.904383 6.957393 30 H 12.006596 12.103105 11.006413 9.708126 8.886360 31 H 11.505630 11.887500 11.002414 9.623403 9.019957 32 H 9.387019 9.928176 9.208235 7.820643 7.411725 33 H 6.258369 6.441135 5.495311 4.121644 3.540995 34 H 8.207225 8.934125 8.419572 7.071294 6.895237 35 H 8.044639 9.074968 8.926457 7.732400 7.889225 36 H 6.163627 7.383415 7.574082 6.629345 7.115997 16 17 18 19 20 16 H 0.000000 17 H 2.498177 0.000000 18 H 4.299594 2.489905 0.000000 19 H 4.954767 4.271472 2.413368 0.000000 20 H 4.446950 5.748884 5.508502 3.918926 0.000000 21 C 6.931633 8.234133 7.669105 5.626301 2.522803 22 C 8.056581 9.557942 9.113741 7.087833 3.809403 23 C 9.431985 10.829359 10.195248 8.031407 5.098487 24 C 10.448143 12.006596 11.505630 9.387019 6.258369 25 C 10.313621 12.103105 11.887500 9.928176 6.441135 26 C 9.094194 11.006413 11.002414 9.208235 5.495311 27 C 7.904383 9.708126 9.623403 7.820643 4.121644 28 H 6.957393 8.886360 9.019957 7.411725 3.540995 29 H 9.175403 11.247889 11.472207 9.831743 5.990597 30 H 11.247889 13.108321 12.954314 11.012239 7.487836 31 H 11.472207 12.954314 12.329163 10.135312 7.210647 32 H 9.831743 11.012239 10.135312 7.859431 5.399911 33 H 5.990597 7.487836 7.210647 5.399911 1.755986 34 H 9.187561 10.017140 8.842979 6.479323 4.791841 35 H 9.865066 10.101976 8.405336 6.009521 5.895615 36 H 8.618304 8.314319 6.299566 4.046616 5.508907 21 22 23 24 25 21 C 0.000000 22 C 1.461979 0.000000 23 C 2.596546 1.415559 0.000000 24 C 3.843428 2.449030 1.392192 0.000000 25 C 4.305682 2.851430 2.427839 1.396044 0.000000 26 C 3.739559 2.462371 2.788905 2.403936 1.395960 27 C 2.430256 1.418745 2.403991 2.765607 2.412775 28 H 2.582990 2.160493 3.392602 3.852952 3.391527 29 H 4.575544 3.437628 3.875667 3.394962 2.159164 30 H 5.391460 3.937790 3.411653 2.160830 1.086374 31 H 4.731211 3.423538 2.141594 1.087013 2.155141 32 H 2.903762 2.181905 1.080252 2.117028 3.383395 33 H 1.084371 2.085898 3.441461 4.525623 4.692891 34 H 2.708469 2.911646 2.561046 3.824208 4.988581 35 H 4.597657 5.220641 4.960736 6.163627 7.383415 36 H 5.344124 6.464324 6.696905 8.044639 9.074968 26 27 28 29 30 26 C 0.000000 27 C 1.389352 0.000000 28 H 2.139132 1.087399 0.000000 29 H 1.086846 2.145780 2.453162 0.000000 30 H 2.161980 3.400808 4.290840 2.498177 0.000000 31 H 3.392481 3.852570 4.939938 4.299594 2.489905 32 H 3.867921 3.404144 4.315750 4.954767 4.271472 33 H 3.820545 2.431433 2.103941 4.446950 5.748884 34 H 5.182546 4.329564 4.964979 6.240317 5.948392 35 H 7.574082 6.629345 7.115997 8.618304 8.314319 36 H 8.926457 7.732400 7.889225 9.865066 10.101976 31 32 33 34 35 31 H 0.000000 32 H 2.413368 0.000000 33 H 5.508502 3.918926 0.000000 34 H 4.135185 1.741651 3.776210 0.000000 35 H 6.299566 4.046616 5.508907 2.408421 0.000000 36 H 8.405336 6.009521 5.895615 4.271614 2.511536 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.717833 3.467537 2 6 0 -0.000000 -0.717833 3.467537 3 6 0 -0.000000 -1.400383 2.296124 4 6 0 -0.000000 -0.755654 0.994182 5 6 0 0.000000 0.755654 0.994182 6 6 0 0.000000 1.400383 2.296124 7 1 0 -0.000000 2.477805 2.336321 8 6 0 0.000000 1.477424 -0.180630 9 6 0 0.000000 2.893127 -0.545552 10 6 0 -0.000000 4.029335 0.298746 11 6 0 0.000000 5.320634 -0.221586 12 6 0 0.000000 5.542470 -1.599892 13 6 0 0.000000 4.442483 -2.459387 14 6 0 0.000000 3.153807 -1.940143 15 1 0 0.000000 2.309834 -2.625816 16 1 0 0.000000 4.587701 -3.536488 17 1 0 0.000000 6.554160 -1.995733 18 1 0 -0.000000 6.164581 0.463506 19 1 0 -0.000000 3.929715 1.374395 20 1 0 0.000000 0.877993 -1.084258 21 6 0 -0.000000 -1.477424 -0.180630 22 6 0 -0.000000 -2.893127 -0.545552 23 6 0 -0.000000 -4.029335 0.298746 24 6 0 -0.000000 -5.320634 -0.221586 25 6 0 -0.000000 -5.542470 -1.599892 26 6 0 -0.000000 -4.442483 -2.459387 27 6 0 -0.000000 -3.153807 -1.940143 28 1 0 -0.000000 -2.309834 -2.625816 29 1 0 -0.000000 -4.587701 -3.536488 30 1 0 -0.000000 -6.554160 -1.995733 31 1 0 -0.000000 -6.164581 0.463506 32 1 0 -0.000000 -3.929715 1.374395 33 1 0 -0.000000 -0.877993 -1.084258 34 1 0 -0.000000 -2.477805 2.336321 35 1 0 -0.000000 -1.255768 4.411680 36 1 0 0.000000 1.255768 4.411680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5938783 0.1625167 0.1275989 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1284.4185250863 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 3.09D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.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 (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.711236459 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0099 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 -0.000023982 0.000000000 0.000010145 2 6 -0.000023982 0.000000000 -0.000010145 3 6 0.000028778 -0.000000000 0.000013025 4 6 0.000028155 -0.000000000 -0.000005235 5 6 0.000028155 -0.000000000 0.000005235 6 6 0.000028778 -0.000000000 -0.000013025 7 1 -0.000000466 0.000000000 -0.000002986 8 6 -0.000033943 0.000000000 0.000006170 9 6 -0.000003155 -0.000000000 0.000007883 10 6 0.000003775 0.000000000 0.000010912 11 6 -0.000004253 0.000000000 -0.000003182 12 6 0.000002326 0.000000000 -0.000004538 13 6 0.000008748 0.000000000 -0.000005621 14 6 -0.000006898 -0.000000000 0.000011806 15 1 0.000002707 -0.000000000 -0.000001413 16 1 0.000000435 0.000000000 0.000000897 17 1 -0.000002503 0.000000000 -0.000002221 18 1 0.000001010 0.000000000 -0.000000815 19 1 -0.000000662 -0.000000000 -0.000004123 20 1 0.000001457 -0.000000000 -0.000008980 21 6 -0.000033943 -0.000000000 -0.000006170 22 6 -0.000003155 -0.000000000 -0.000007883 23 6 0.000003775 -0.000000000 -0.000010912 24 6 -0.000004253 -0.000000000 0.000003182 25 6 0.000002326 0.000000000 0.000004538 26 6 0.000008748 0.000000000 0.000005621 27 6 -0.000006898 0.000000000 -0.000011806 28 1 0.000002707 -0.000000000 0.000001413 29 1 0.000000435 0.000000000 -0.000000897 30 1 -0.000002503 0.000000000 0.000002221 31 1 0.000001010 0.000000000 0.000000815 32 1 -0.000000662 -0.000000000 0.000004123 33 1 0.000001457 -0.000000000 0.000008980 34 1 -0.000000466 0.000000000 0.000002986 35 1 -0.000001528 -0.000000000 0.000002016 36 1 -0.000001528 -0.000000000 -0.000002016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033943 RMS 0.000009006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029922 RMS 0.000005441 Search for a local minimum. Step number 9 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -2.08D-07 DEPred=-2.03D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.41D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.01258 0.01258 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01827 0.01827 0.02246 Eigenvalues --- 0.02285 0.03293 0.03293 0.13563 0.15806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16036 0.16061 0.16118 0.16604 0.21463 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22025 Eigenvalues --- 0.22190 0.22886 0.23309 0.23447 0.24421 Eigenvalues --- 0.25000 0.25000 0.28519 0.29201 0.31294 Eigenvalues --- 0.34341 0.34793 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34822 0.34848 0.34926 Eigenvalues --- 0.35067 0.38144 0.38168 0.38423 0.38625 Eigenvalues --- 0.39433 0.40270 0.40707 0.41470 0.41788 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41881 0.44413 0.46123 0.51094 0.64754 Eigenvalues --- 0.70980 0.81974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.33777036D-08. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.05071 -0.05071 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71302 0.00000 -0.00001 0.00001 0.00001 2.71302 R2 2.56201 0.00003 -0.00001 0.00007 0.00006 2.56207 R3 2.05345 0.00000 -0.00000 0.00001 0.00001 2.05345 R4 2.56201 0.00003 -0.00001 0.00007 0.00006 2.56207 R5 2.05345 0.00000 -0.00000 0.00001 0.00001 2.05345 R6 2.74546 -0.00000 -0.00000 -0.00001 -0.00001 2.74545 R7 2.03745 0.00000 -0.00000 0.00001 0.00001 2.03746 R8 2.85596 -0.00001 -0.00002 -0.00002 -0.00003 2.85593 R9 2.60559 -0.00003 -0.00000 -0.00006 -0.00006 2.60553 R10 2.74546 -0.00000 -0.00000 -0.00001 -0.00001 2.74545 R11 2.60559 -0.00003 -0.00000 -0.00006 -0.00006 2.60553 R12 2.03745 0.00000 -0.00000 0.00001 0.00001 2.03746 R13 2.76274 -0.00001 0.00001 -0.00003 -0.00002 2.76272 R14 2.04916 -0.00000 -0.00000 -0.00001 -0.00001 2.04916 R15 2.67502 -0.00000 -0.00001 -0.00001 -0.00002 2.67500 R16 2.68104 0.00000 -0.00001 0.00001 0.00000 2.68104 R17 2.63086 0.00000 -0.00000 0.00001 0.00001 2.63087 R18 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R19 2.63814 0.00000 -0.00000 0.00001 0.00001 2.63815 R20 2.05416 -0.00000 -0.00000 -0.00000 -0.00000 2.05416 R21 2.63798 0.00001 -0.00001 0.00001 0.00001 2.63799 R22 2.05295 0.00000 -0.00000 0.00000 0.00000 2.05295 R23 2.62550 0.00001 -0.00000 0.00003 0.00003 2.62552 R24 2.05384 0.00000 -0.00000 0.00000 0.00000 2.05384 R25 2.05489 0.00000 -0.00000 0.00000 -0.00000 2.05489 R26 2.76274 -0.00001 0.00001 -0.00003 -0.00002 2.76272 R27 2.04916 -0.00000 -0.00000 -0.00001 -0.00001 2.04916 R28 2.67502 -0.00000 -0.00001 -0.00001 -0.00002 2.67500 R29 2.68104 0.00000 -0.00001 0.00001 0.00000 2.68104 R30 2.63086 0.00000 -0.00000 0.00001 0.00001 2.63087 R31 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R32 2.63814 0.00000 -0.00000 0.00001 0.00001 2.63815 R33 2.05416 -0.00000 -0.00000 -0.00000 -0.00000 2.05416 R34 2.63798 0.00001 -0.00001 0.00001 0.00001 2.63799 R35 2.05295 0.00000 -0.00000 0.00000 0.00000 2.05295 R36 2.62550 0.00001 -0.00000 0.00003 0.00003 2.62552 R37 2.05384 0.00000 -0.00000 0.00000 0.00000 2.05384 R38 2.05489 0.00000 -0.00000 0.00000 -0.00000 2.05489 A1 2.09838 -0.00000 0.00000 -0.00002 -0.00001 2.09836 A2 2.08868 0.00000 0.00001 0.00001 0.00002 2.08870 A3 2.09612 0.00000 -0.00001 0.00000 -0.00001 2.09612 A4 2.09838 -0.00000 0.00000 -0.00002 -0.00001 2.09836 A5 2.08868 0.00000 0.00001 0.00001 0.00002 2.08870 A6 2.09612 0.00000 -0.00001 0.00000 -0.00001 2.09612 A7 2.15421 0.00000 -0.00001 0.00001 0.00000 2.15421 A8 2.06109 -0.00000 -0.00001 -0.00000 -0.00002 2.06107 A9 2.06789 -0.00000 0.00002 -0.00001 0.00001 2.06790 A10 2.03060 0.00000 0.00001 0.00000 0.00001 2.03061 A11 2.13087 -0.00002 0.00000 -0.00005 -0.00005 2.13082 A12 2.12172 0.00001 -0.00001 0.00005 0.00004 2.12176 A13 2.03060 0.00000 0.00001 0.00000 0.00001 2.03061 A14 2.12172 0.00001 -0.00001 0.00005 0.00004 2.12176 A15 2.13087 -0.00002 0.00000 -0.00005 -0.00005 2.13082 A16 2.15421 0.00000 -0.00001 0.00001 0.00000 2.15421 A17 2.06109 -0.00000 -0.00001 -0.00000 -0.00002 2.06107 A18 2.06789 -0.00000 0.00002 -0.00001 0.00001 2.06790 A19 2.37399 0.00000 -0.00000 0.00003 0.00003 2.37402 A20 2.00496 0.00001 0.00002 0.00003 0.00005 2.00501 A21 1.90423 -0.00001 -0.00001 -0.00006 -0.00008 1.90415 A22 2.25026 0.00000 0.00000 0.00001 0.00001 2.25027 A23 2.00786 -0.00000 -0.00001 -0.00000 -0.00001 2.00785 A24 2.02507 -0.00000 0.00001 -0.00001 -0.00000 2.02506 A25 2.11948 0.00000 -0.00001 0.00001 0.00000 2.11949 A26 2.11751 0.00000 0.00000 0.00003 0.00003 2.11754 A27 2.04620 -0.00001 0.00000 -0.00004 -0.00003 2.04616 A28 2.11342 0.00000 0.00000 0.00001 0.00001 2.11343 A29 2.07667 0.00000 0.00000 0.00000 0.00001 2.07667 A30 2.09309 -0.00000 -0.00000 -0.00001 -0.00001 2.09308 A31 2.07449 -0.00000 0.00000 -0.00001 -0.00001 2.07449 A32 2.10333 -0.00000 -0.00000 -0.00001 -0.00002 2.10331 A33 2.10536 0.00000 0.00000 0.00002 0.00002 2.10538 A34 2.09529 -0.00000 -0.00000 -0.00000 -0.00001 2.09528 A35 2.10006 0.00000 -0.00000 0.00001 0.00001 2.10007 A36 2.08784 -0.00000 0.00000 -0.00000 -0.00000 2.08784 A37 2.13861 0.00000 -0.00000 0.00001 0.00001 2.13862 A38 2.06828 0.00000 0.00001 0.00002 0.00002 2.06831 A39 2.07629 -0.00000 -0.00001 -0.00002 -0.00003 2.07626 A40 2.37399 0.00000 -0.00000 0.00003 0.00003 2.37402 A41 2.00496 0.00001 0.00002 0.00003 0.00005 2.00501 A42 1.90423 -0.00001 -0.00001 -0.00006 -0.00008 1.90415 A43 2.25026 0.00000 0.00000 0.00001 0.00001 2.25027 A44 2.00786 -0.00000 -0.00001 -0.00000 -0.00001 2.00785 A45 2.02507 -0.00000 0.00001 -0.00001 -0.00000 2.02506 A46 2.11948 0.00000 -0.00001 0.00001 0.00000 2.11949 A47 2.11751 0.00000 0.00000 0.00003 0.00003 2.11754 A48 2.04620 -0.00001 0.00000 -0.00004 -0.00003 2.04616 A49 2.11342 0.00000 0.00000 0.00001 0.00001 2.11343 A50 2.07667 0.00000 0.00000 0.00000 0.00001 2.07667 A51 2.09309 -0.00000 -0.00000 -0.00001 -0.00001 2.09308 A52 2.07449 -0.00000 0.00000 -0.00001 -0.00001 2.07449 A53 2.10333 -0.00000 -0.00000 -0.00001 -0.00002 2.10331 A54 2.10536 0.00000 0.00000 0.00002 0.00002 2.10538 A55 2.09529 -0.00000 -0.00000 -0.00000 -0.00001 2.09528 A56 2.10006 0.00000 -0.00000 0.00001 0.00001 2.10007 A57 2.08784 -0.00000 0.00000 -0.00000 -0.00000 2.08784 A58 2.13861 0.00000 -0.00000 0.00001 0.00001 2.13862 A59 2.06828 0.00000 0.00001 0.00002 0.00002 2.06831 A60 2.07629 -0.00000 -0.00001 -0.00002 -0.00003 2.07626 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D44 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D56 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D66 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D68 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D69 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D70 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D72 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D73 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D74 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D75 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D76 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D77 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D78 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D79 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D84 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D86 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D87 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D88 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-7.842153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4357 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3558 -DE/DX = 0.0 ! ! R3 R(1,36) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3558 -DE/DX = 0.0 ! ! R5 R(2,35) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4528 -DE/DX = 0.0 ! ! R7 R(3,34) 1.0782 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5113 -DE/DX = 0.0 ! ! R9 R(4,21) 1.3788 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4528 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3788 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0782 -DE/DX = 0.0 ! ! R13 R(8,9) 1.462 -DE/DX = 0.0 ! ! R14 R(8,20) 1.0844 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4156 -DE/DX = 0.0 ! ! R16 R(9,14) 1.4187 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3922 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0803 -DE/DX = 0.0 ! ! R19 R(11,12) 1.396 -DE/DX = 0.0 ! ! R20 R(11,18) 1.087 -DE/DX = 0.0 ! ! R21 R(12,13) 1.396 -DE/DX = 0.0 ! ! R22 R(12,17) 1.0864 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3894 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0868 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0874 -DE/DX = 0.0 ! ! R26 R(21,22) 1.462 -DE/DX = 0.0 ! ! R27 R(21,33) 1.0844 -DE/DX = 0.0 ! ! R28 R(22,23) 1.4156 -DE/DX = 0.0 ! ! R29 R(22,27) 1.4187 -DE/DX = 0.0 ! ! R30 R(23,24) 1.3922 -DE/DX = 0.0 ! ! R31 R(23,32) 1.0803 -DE/DX = 0.0 ! ! R32 R(24,25) 1.396 -DE/DX = 0.0 ! ! R33 R(24,31) 1.087 -DE/DX = 0.0 ! ! R34 R(25,26) 1.396 -DE/DX = 0.0 ! ! R35 R(25,30) 1.0864 -DE/DX = 0.0 ! ! R36 R(26,27) 1.3894 -DE/DX = 0.0 ! ! R37 R(26,29) 1.0868 -DE/DX = 0.0 ! ! R38 R(27,28) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2282 -DE/DX = 0.0 ! ! A2 A(2,1,36) 119.6727 -DE/DX = 0.0 ! ! A3 A(6,1,36) 120.0991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2282 -DE/DX = 0.0 ! ! A5 A(1,2,35) 119.6727 -DE/DX = 0.0 ! ! A6 A(3,2,35) 120.0991 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.427 -DE/DX = 0.0 ! ! A8 A(2,3,34) 118.0915 -DE/DX = 0.0 ! ! A9 A(4,3,34) 118.4815 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.3449 -DE/DX = 0.0 ! ! A11 A(3,4,21) 122.0898 -DE/DX = 0.0 ! ! A12 A(5,4,21) 121.5653 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.3449 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.5653 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.0898 -DE/DX = 0.0 ! ! A16 A(1,6,5) 123.427 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.0915 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.4815 -DE/DX = 0.0 ! ! A19 A(5,8,9) 136.0196 -DE/DX = 0.0 ! ! A20 A(5,8,20) 114.8759 -DE/DX = 0.0 ! ! A21 A(9,8,20) 109.1044 -DE/DX = 0.0 ! ! A22 A(8,9,10) 128.9302 -DE/DX = 0.0 ! ! A23 A(8,9,14) 115.042 -DE/DX = 0.0 ! ! A24 A(10,9,14) 116.0278 -DE/DX = 0.0 ! ! A25 A(9,10,11) 121.4375 -DE/DX = 0.0 ! ! A26 A(9,10,19) 121.3242 -DE/DX = 0.0 ! ! A27 A(11,10,19) 117.2383 -DE/DX = 0.0 ! ! A28 A(10,11,12) 121.0903 -DE/DX = 0.0 ! ! A29 A(10,11,18) 118.9842 -DE/DX = 0.0 ! ! A30 A(12,11,18) 119.9255 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.8597 -DE/DX = 0.0 ! ! A32 A(11,12,17) 120.512 -DE/DX = 0.0 ! ! A33 A(13,12,17) 120.6283 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.0511 -DE/DX = 0.0 ! ! A35 A(12,13,16) 120.3244 -DE/DX = 0.0 ! ! A36 A(14,13,16) 119.6244 -DE/DX = 0.0 ! ! A37 A(9,14,13) 122.5336 -DE/DX = 0.0 ! ! A38 A(9,14,15) 118.504 -DE/DX = 0.0 ! ! A39 A(13,14,15) 118.9625 -DE/DX = 0.0 ! ! A40 A(4,21,22) 136.0196 -DE/DX = 0.0 ! ! A41 A(4,21,33) 114.8759 -DE/DX = 0.0 ! ! A42 A(22,21,33) 109.1044 -DE/DX = 0.0 ! ! A43 A(21,22,23) 128.9302 -DE/DX = 0.0 ! ! A44 A(21,22,27) 115.042 -DE/DX = 0.0 ! ! A45 A(23,22,27) 116.0278 -DE/DX = 0.0 ! ! A46 A(22,23,24) 121.4375 -DE/DX = 0.0 ! ! A47 A(22,23,32) 121.3242 -DE/DX = 0.0 ! ! A48 A(24,23,32) 117.2383 -DE/DX = 0.0 ! ! A49 A(23,24,25) 121.0903 -DE/DX = 0.0 ! ! A50 A(23,24,31) 118.9842 -DE/DX = 0.0 ! ! A51 A(25,24,31) 119.9255 -DE/DX = 0.0 ! ! A52 A(24,25,26) 118.8597 -DE/DX = 0.0 ! ! A53 A(24,25,30) 120.512 -DE/DX = 0.0 ! ! A54 A(26,25,30) 120.6283 -DE/DX = 0.0 ! ! A55 A(25,26,27) 120.0511 -DE/DX = 0.0 ! ! A56 A(25,26,29) 120.3244 -DE/DX = 0.0 ! ! A57 A(27,26,29) 119.6244 -DE/DX = 0.0 ! ! A58 A(22,27,26) 122.5336 -DE/DX = 0.0 ! ! A59 A(22,27,28) 118.504 -DE/DX = 0.0 ! ! A60 A(26,27,28) 118.9625 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,35) 180.0 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(36,1,2,35) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(36,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(36,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,34) 180.0 -DE/DX = 0.0 ! ! D11 D(35,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(35,2,3,34) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,21) 180.0 -DE/DX = 0.0 ! ! D15 D(34,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(34,3,4,21) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(21,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(21,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,21,22) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,21,33) 180.0 -DE/DX = 0.0 ! ! D23 D(5,4,21,22) 180.0 -DE/DX = 0.0 ! ! D24 D(5,4,21,33) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,20) 0.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,20) 180.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(5,8,9,14) 180.0 -DE/DX = 0.0 ! ! D35 D(20,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(20,8,9,14) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,19) 0.0 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) 0.0 -DE/DX = 0.0 ! ! D40 D(14,9,10,19) 180.0 -DE/DX = 0.0 ! ! D41 D(8,9,14,13) 180.0 -DE/DX = 0.0 ! ! D42 D(8,9,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(10,9,14,13) 0.0 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 180.0 -DE/DX = 0.0 ! ! D45 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D46 D(9,10,11,18) 180.0 -DE/DX = 0.0 ! ! D47 D(19,10,11,12) 180.0 -DE/DX = 0.0 ! ! D48 D(19,10,11,18) 0.0 -DE/DX = 0.0 ! ! D49 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D50 D(10,11,12,17) 180.0 -DE/DX = 0.0 ! ! D51 D(18,11,12,13) 180.0 -DE/DX = 0.0 ! ! D52 D(18,11,12,17) 0.0 -DE/DX = 0.0 ! ! D53 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D54 D(11,12,13,16) 180.0 -DE/DX = 0.0 ! ! D55 D(17,12,13,14) 180.0 -DE/DX = 0.0 ! ! D56 D(17,12,13,16) 0.0 -DE/DX = 0.0 ! ! D57 D(12,13,14,9) 0.0 -DE/DX = 0.0 ! ! D58 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D59 D(16,13,14,9) 180.0 -DE/DX = 0.0 ! ! D60 D(16,13,14,15) 0.0 -DE/DX = 0.0 ! ! D61 D(4,21,22,23) 0.0 -DE/DX = 0.0 ! ! D62 D(4,21,22,27) 180.0 -DE/DX = 0.0 ! ! D63 D(33,21,22,23) 180.0 -DE/DX = 0.0 ! ! D64 D(33,21,22,27) 0.0 -DE/DX = 0.0 ! ! D65 D(21,22,23,24) 180.0 -DE/DX = 0.0 ! ! D66 D(21,22,23,32) 0.0 -DE/DX = 0.0 ! ! D67 D(27,22,23,24) 0.0 -DE/DX = 0.0 ! ! D68 D(27,22,23,32) 180.0 -DE/DX = 0.0 ! ! D69 D(21,22,27,26) 180.0 -DE/DX = 0.0 ! ! D70 D(21,22,27,28) 0.0 -DE/DX = 0.0 ! ! D71 D(23,22,27,26) 0.0 -DE/DX = 0.0 ! ! D72 D(23,22,27,28) 180.0 -DE/DX = 0.0 ! ! D73 D(22,23,24,25) 0.0 -DE/DX = 0.0 ! ! D74 D(22,23,24,31) 180.0 -DE/DX = 0.0 ! ! D75 D(32,23,24,25) 180.0 -DE/DX = 0.0 ! ! D76 D(32,23,24,31) 0.0 -DE/DX = 0.0 ! ! D77 D(23,24,25,26) 0.0 -DE/DX = 0.0 ! ! D78 D(23,24,25,30) 180.0 -DE/DX = 0.0 ! ! D79 D(31,24,25,26) 180.0 -DE/DX = 0.0 ! ! D80 D(31,24,25,30) 0.0 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) 0.0 -DE/DX = 0.0 ! ! D82 D(24,25,26,29) 180.0 -DE/DX = 0.0 ! ! D83 D(30,25,26,27) 180.0 -DE/DX = 0.0 ! ! D84 D(30,25,26,29) 0.0 -DE/DX = 0.0 ! ! D85 D(25,26,27,22) 0.0 -DE/DX = 0.0 ! ! D86 D(25,26,27,28) 180.0 -DE/DX = 0.0 ! ! D87 D(29,26,27,22) 180.0 -DE/DX = 0.0 ! ! D88 D(29,26,27,28) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623106 0.000000 -0.005583 2 6 0 -0.623106 -0.000000 1.430083 3 6 0 0.548307 -0.000000 2.112633 4 6 0 1.850249 -0.000000 1.467904 5 6 0 1.850249 0.000000 -0.043404 6 6 0 0.548307 0.000000 -0.688133 7 1 0 0.508110 0.000000 -1.765555 8 6 0 3.025061 0.000000 -0.765174 9 6 0 3.389983 0.000000 -2.180877 10 6 0 2.545685 0.000000 -3.317085 11 6 0 3.066017 0.000000 -4.608384 12 6 0 4.444323 0.000000 -4.830220 13 6 0 5.303818 0.000000 -3.730233 14 6 0 4.784574 0.000000 -2.441557 15 1 0 5.470247 0.000000 -1.597584 16 1 0 6.380919 0.000000 -3.875451 17 1 0 4.840164 0.000000 -5.841910 18 1 0 2.380925 0.000000 -5.452331 19 1 0 1.470036 0.000000 -3.217465 20 1 0 3.928689 0.000000 -0.165743 21 6 0 3.025061 -0.000000 2.189674 22 6 0 3.389983 -0.000000 3.605377 23 6 0 2.545685 -0.000000 4.741585 24 6 0 3.066017 -0.000000 6.032884 25 6 0 4.444323 -0.000000 6.254720 26 6 0 5.303818 -0.000000 5.154733 27 6 0 4.784574 -0.000000 3.866057 28 1 0 5.470247 -0.000000 3.022084 29 1 0 6.380919 -0.000000 5.299951 30 1 0 4.840164 -0.000000 7.266410 31 1 0 2.380925 -0.000000 6.876831 32 1 0 1.470036 -0.000000 4.641965 33 1 0 3.928689 -0.000000 1.590243 34 1 0 0.508110 -0.000000 3.190055 35 1 0 -1.567249 -0.000000 1.968018 36 1 0 -1.567249 0.000000 -0.543518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435667 0.000000 3 C 2.420547 1.355759 0.000000 4 C 2.879001 2.473644 1.452834 0.000000 5 C 2.473644 2.879001 2.518640 1.511309 0.000000 6 C 1.355759 2.420547 2.800766 2.518640 1.452834 7 H 2.092164 3.389949 3.878396 3.500942 2.183378 8 C 3.726406 4.257732 3.796852 2.523257 1.378817 9 C 4.564732 5.398510 5.148723 3.960352 2.634307 10 C 4.583370 5.707612 5.785443 4.835262 3.346732 11 C 5.898763 7.076208 7.177112 6.196723 4.724101 12 C 6.996853 8.054206 7.961290 6.811431 5.444522 13 C 7.000103 7.858581 7.533522 6.240815 5.051717 14 C 5.931017 6.650759 6.219855 4.888164 3.789644 15 H 6.297890 6.804096 6.163700 4.743586 3.939526 16 H 8.002015 8.786641 8.359217 7.005600 5.933933 17 H 7.994375 9.095560 9.038517 7.897657 6.523976 18 H 6.220230 7.509450 7.783776 6.940553 5.434897 19 H 3.833723 5.097151 5.409208 4.700771 3.196752 20 H 4.554612 4.823432 4.076515 2.643618 2.082038 21 C 4.257732 3.726406 2.477952 1.378817 2.523257 22 C 5.398510 4.564732 3.209892 2.634307 3.960352 23 C 5.707612 4.583370 3.301652 3.346732 4.835262 24 C 7.076208 5.898763 4.659102 4.724101 6.196723 25 C 8.054206 6.996853 5.686460 5.444522 6.811431 26 C 7.858581 7.000103 5.645286 5.051717 6.240815 27 C 6.650759 5.931017 4.584806 3.789644 4.888164 28 H 6.804096 6.297890 5.005256 3.939526 4.743586 29 H 8.786641 8.002015 6.646680 5.933933 7.005600 30 H 9.095560 7.994375 6.706821 6.523976 7.897657 31 H 7.509450 6.220230 5.104515 5.434897 6.940553 32 H 5.097151 3.833723 2.692045 3.196752 4.700771 33 H 4.823432 4.554612 3.420507 2.082038 2.643618 34 H 3.389949 2.092164 1.078172 2.183378 3.500942 35 H 2.187809 1.086637 2.120494 3.453897 3.965490 36 H 1.086637 2.187809 3.395691 3.965490 3.453897 6 7 8 9 10 6 C 0.000000 7 H 1.078172 0.000000 8 C 2.477952 2.708469 0.000000 9 C 3.209892 2.911646 1.461979 0.000000 10 C 3.301652 2.561046 2.596546 1.415559 0.000000 11 C 4.659102 3.824208 3.843428 2.449030 1.392192 12 C 5.686460 4.988581 4.305682 2.851430 2.427839 13 C 5.645286 5.182546 3.739559 2.462371 2.788905 14 C 4.584806 4.329564 2.430256 1.418745 2.403991 15 H 5.005256 4.964979 2.582990 2.160493 3.392602 16 H 6.646680 6.240317 4.575544 3.437628 3.875667 17 H 6.706821 5.948392 5.391460 3.937790 3.411653 18 H 5.104515 4.135185 4.731211 3.423538 2.141594 19 H 2.692045 1.741651 2.903762 2.181905 1.080252 20 H 3.420507 3.776210 1.084371 2.085898 3.441461 21 C 3.796852 4.688164 2.954849 4.385760 5.527585 22 C 5.148723 6.095252 4.385760 5.786254 6.973759 23 C 5.785443 6.818694 5.527585 6.973759 8.058670 24 C 7.177112 8.207225 6.798182 8.220148 9.364437 25 C 7.961290 8.934125 7.161928 8.501231 9.758293 26 C 7.533522 8.419572 6.343345 7.581156 8.909489 27 C 6.219855 7.071294 4.954209 6.205666 7.523972 28 H 6.163700 6.895237 4.508022 5.603419 6.981270 29 H 8.359217 9.187561 6.931633 8.056581 9.431985 30 H 9.038517 10.017140 8.234133 9.557942 10.829359 31 H 7.783776 8.842979 7.669105 9.113741 10.195248 32 H 5.409208 6.479323 5.626301 7.087833 8.031407 33 H 4.076515 4.791841 2.522803 3.809403 5.098487 34 H 3.878396 4.955610 4.688164 6.095252 6.818694 35 H 3.395691 4.271614 5.344124 6.464324 6.696905 36 H 2.120494 2.408421 4.597657 5.220641 4.960736 11 12 13 14 15 11 C 0.000000 12 C 1.396044 0.000000 13 C 2.403936 1.395960 0.000000 14 C 2.765607 2.412775 1.389352 0.000000 15 H 3.852952 3.391527 2.139132 1.087399 0.000000 16 H 3.394962 2.159164 1.086846 2.145780 2.453162 17 H 2.160830 1.086374 2.161980 3.400808 4.290840 18 H 1.087013 2.155141 3.392481 3.852570 4.939938 19 H 2.117028 3.383395 3.867921 3.404144 4.315750 20 H 4.525623 4.692891 3.820545 2.431433 2.103941 21 C 6.798182 7.161928 6.343345 4.954209 4.508022 22 C 8.220148 8.501231 7.581156 6.205666 5.603419 23 C 9.364437 9.758293 8.909489 7.523972 6.981270 24 C 10.641269 10.950195 10.016297 8.646941 8.000273 25 C 10.950195 11.084940 10.021876 8.702931 7.919040 26 C 10.016297 10.021876 8.884965 7.614015 6.754367 27 C 8.646941 8.702931 7.614015 6.307614 5.506498 28 H 8.000273 7.919040 6.754367 5.506498 4.619668 29 H 10.448143 10.313621 9.094194 7.904383 6.957393 30 H 12.006596 12.103105 11.006413 9.708126 8.886360 31 H 11.505630 11.887500 11.002414 9.623403 9.019957 32 H 9.387019 9.928176 9.208235 7.820643 7.411725 33 H 6.258369 6.441135 5.495311 4.121644 3.540995 34 H 8.207225 8.934125 8.419572 7.071294 6.895237 35 H 8.044639 9.074968 8.926457 7.732400 7.889225 36 H 6.163627 7.383415 7.574082 6.629345 7.115997 16 17 18 19 20 16 H 0.000000 17 H 2.498177 0.000000 18 H 4.299594 2.489905 0.000000 19 H 4.954767 4.271472 2.413368 0.000000 20 H 4.446950 5.748884 5.508502 3.918926 0.000000 21 C 6.931633 8.234133 7.669105 5.626301 2.522803 22 C 8.056581 9.557942 9.113741 7.087833 3.809403 23 C 9.431985 10.829359 10.195248 8.031407 5.098487 24 C 10.448143 12.006596 11.505630 9.387019 6.258369 25 C 10.313621 12.103105 11.887500 9.928176 6.441135 26 C 9.094194 11.006413 11.002414 9.208235 5.495311 27 C 7.904383 9.708126 9.623403 7.820643 4.121644 28 H 6.957393 8.886360 9.019957 7.411725 3.540995 29 H 9.175403 11.247889 11.472207 9.831743 5.990597 30 H 11.247889 13.108321 12.954314 11.012239 7.487836 31 H 11.472207 12.954314 12.329163 10.135312 7.210647 32 H 9.831743 11.012239 10.135312 7.859431 5.399911 33 H 5.990597 7.487836 7.210647 5.399911 1.755986 34 H 9.187561 10.017140 8.842979 6.479323 4.791841 35 H 9.865066 10.101976 8.405336 6.009521 5.895615 36 H 8.618304 8.314319 6.299566 4.046616 5.508907 21 22 23 24 25 21 C 0.000000 22 C 1.461979 0.000000 23 C 2.596546 1.415559 0.000000 24 C 3.843428 2.449030 1.392192 0.000000 25 C 4.305682 2.851430 2.427839 1.396044 0.000000 26 C 3.739559 2.462371 2.788905 2.403936 1.395960 27 C 2.430256 1.418745 2.403991 2.765607 2.412775 28 H 2.582990 2.160493 3.392602 3.852952 3.391527 29 H 4.575544 3.437628 3.875667 3.394962 2.159164 30 H 5.391460 3.937790 3.411653 2.160830 1.086374 31 H 4.731211 3.423538 2.141594 1.087013 2.155141 32 H 2.903762 2.181905 1.080252 2.117028 3.383395 33 H 1.084371 2.085898 3.441461 4.525623 4.692891 34 H 2.708469 2.911646 2.561046 3.824208 4.988581 35 H 4.597657 5.220641 4.960736 6.163627 7.383415 36 H 5.344124 6.464324 6.696905 8.044639 9.074968 26 27 28 29 30 26 C 0.000000 27 C 1.389352 0.000000 28 H 2.139132 1.087399 0.000000 29 H 1.086846 2.145780 2.453162 0.000000 30 H 2.161980 3.400808 4.290840 2.498177 0.000000 31 H 3.392481 3.852570 4.939938 4.299594 2.489905 32 H 3.867921 3.404144 4.315750 4.954767 4.271472 33 H 3.820545 2.431433 2.103941 4.446950 5.748884 34 H 5.182546 4.329564 4.964979 6.240317 5.948392 35 H 7.574082 6.629345 7.115997 8.618304 8.314319 36 H 8.926457 7.732400 7.889225 9.865066 10.101976 31 32 33 34 35 31 H 0.000000 32 H 2.413368 0.000000 33 H 5.508502 3.918926 0.000000 34 H 4.135185 1.741651 3.776210 0.000000 35 H 6.299566 4.046616 5.508907 2.408421 0.000000 36 H 8.405336 6.009521 5.895615 4.271614 2.511536 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.717833 3.467537 2 6 0 -0.000000 -0.717833 3.467537 3 6 0 -0.000000 -1.400383 2.296124 4 6 0 -0.000000 -0.755654 0.994182 5 6 0 0.000000 0.755654 0.994182 6 6 0 0.000000 1.400383 2.296124 7 1 0 0.000000 2.477805 2.336321 8 6 0 0.000000 1.477424 -0.180630 9 6 0 0.000000 2.893127 -0.545552 10 6 0 0.000000 4.029335 0.298746 11 6 0 0.000000 5.320634 -0.221586 12 6 0 0.000000 5.542470 -1.599892 13 6 0 0.000000 4.442483 -2.459387 14 6 0 0.000000 3.153807 -1.940143 15 1 0 0.000000 2.309834 -2.625816 16 1 0 0.000000 4.587701 -3.536488 17 1 0 0.000000 6.554160 -1.995733 18 1 0 0.000000 6.164581 0.463506 19 1 0 0.000000 3.929715 1.374395 20 1 0 0.000000 0.877993 -1.084258 21 6 0 -0.000000 -1.477424 -0.180630 22 6 0 -0.000000 -2.893127 -0.545552 23 6 0 -0.000000 -4.029335 0.298746 24 6 0 -0.000000 -5.320634 -0.221586 25 6 0 -0.000000 -5.542470 -1.599892 26 6 0 -0.000000 -4.442483 -2.459387 27 6 0 -0.000000 -3.153807 -1.940143 28 1 0 -0.000000 -2.309834 -2.625816 29 1 0 -0.000000 -4.587701 -3.536488 30 1 0 -0.000000 -6.554160 -1.995733 31 1 0 -0.000000 -6.164581 0.463506 32 1 0 -0.000000 -3.929715 1.374395 33 1 0 -0.000000 -0.877993 -1.084258 34 1 0 -0.000000 -2.477805 2.336321 35 1 0 -0.000000 -1.255768 4.411680 36 1 0 0.000000 1.255768 4.411680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5938783 0.1625167 0.1275989 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20593 -10.20569 -10.20445 -10.20445 -10.19256 Alpha occ. eigenvalues -- -10.19255 -10.19119 -10.19119 -10.19088 -10.19088 Alpha occ. eigenvalues -- -10.19067 -10.19067 -10.19040 -10.19040 -10.19022 Alpha occ. eigenvalues -- -10.18988 -10.18988 -10.18983 -10.18780 -10.18780 Alpha occ. eigenvalues -- -0.86258 -0.85556 -0.84656 -0.79001 -0.78449 Alpha occ. eigenvalues -- -0.74796 -0.74608 -0.74371 -0.74108 -0.68726 Alpha occ. eigenvalues -- -0.65850 -0.61412 -0.61005 -0.60179 -0.59786 Alpha occ. eigenvalues -- -0.57088 -0.55397 -0.51685 -0.51594 -0.49916 Alpha occ. eigenvalues -- -0.48277 -0.46597 -0.46013 -0.44722 -0.44561 Alpha occ. eigenvalues -- -0.44343 -0.42124 -0.41968 -0.41109 -0.40668 Alpha occ. eigenvalues -- -0.39659 -0.38983 -0.38292 -0.37079 -0.36322 Alpha occ. eigenvalues -- -0.35918 -0.35167 -0.34760 -0.34329 -0.32895 Alpha occ. eigenvalues -- -0.31721 -0.29714 -0.29663 -0.25201 -0.25098 Alpha occ. eigenvalues -- -0.24917 -0.24512 -0.17182 Alpha virt. eigenvalues -- -0.08607 -0.00899 -0.00249 0.00137 0.00354 Alpha virt. eigenvalues -- 0.06113 0.06311 0.07918 0.09127 0.09147 Alpha virt. eigenvalues -- 0.11634 0.12020 0.14496 0.14886 0.15712 Alpha virt. eigenvalues -- 0.16403 0.16481 0.17035 0.17497 0.17715 Alpha virt. eigenvalues -- 0.18384 0.19500 0.19846 0.20524 0.22907 Alpha virt. eigenvalues -- 0.25359 0.27208 0.28141 0.28322 0.28561 Alpha virt. eigenvalues -- 0.30464 0.30526 0.31074 0.32299 0.32681 Alpha virt. eigenvalues -- 0.33512 0.35233 0.37884 0.40190 0.41276 Alpha virt. eigenvalues -- 0.46348 0.46751 0.47440 0.47918 0.50046 Alpha virt. eigenvalues -- 0.50562 0.51752 0.53118 0.54359 0.55175 Alpha virt. eigenvalues -- 0.55201 0.55486 0.55625 0.55997 0.56156 Alpha virt. eigenvalues -- 0.56263 0.57372 0.57683 0.57990 0.58432 Alpha virt. eigenvalues -- 0.59228 0.59408 0.59945 0.60409 0.60972 Alpha virt. eigenvalues -- 0.61178 0.61774 0.61795 0.62134 0.62364 Alpha virt. eigenvalues -- 0.62406 0.62830 0.63533 0.63808 0.63992 Alpha virt. eigenvalues -- 0.65307 0.65788 0.66301 0.66359 0.68105 Alpha virt. eigenvalues -- 0.69245 0.71775 0.74330 0.74480 0.77010 Alpha virt. eigenvalues -- 0.79492 0.80645 0.81473 0.82726 0.83400 Alpha virt. eigenvalues -- 0.83809 0.84054 0.84075 0.84476 0.85025 Alpha virt. eigenvalues -- 0.85334 0.87956 0.88044 0.89228 0.90777 Alpha virt. eigenvalues -- 0.90779 0.91452 0.93593 0.94387 0.95258 Alpha virt. eigenvalues -- 0.96848 0.96850 0.98087 0.99922 1.00186 Alpha virt. eigenvalues -- 1.01151 1.03010 1.03539 1.05076 1.07417 Alpha virt. eigenvalues -- 1.10288 1.10546 1.12055 1.12076 1.14219 Alpha virt. eigenvalues -- 1.15571 1.17176 1.17376 1.18455 1.20641 Alpha virt. eigenvalues -- 1.20914 1.21939 1.24405 1.24443 1.25176 Alpha virt. eigenvalues -- 1.25522 1.28062 1.30493 1.32718 1.35650 Alpha virt. eigenvalues -- 1.37500 1.38178 1.41567 1.42715 1.44147 Alpha virt. eigenvalues -- 1.44241 1.44596 1.44917 1.46333 1.46638 Alpha virt. eigenvalues -- 1.47558 1.48903 1.49157 1.49217 1.50083 Alpha virt. eigenvalues -- 1.50500 1.50899 1.50964 1.51471 1.51888 Alpha virt. eigenvalues -- 1.52215 1.58301 1.58766 1.71297 1.73076 Alpha virt. eigenvalues -- 1.75285 1.77599 1.79563 1.79617 1.80792 Alpha virt. eigenvalues -- 1.83256 1.83583 1.84797 1.89500 1.90339 Alpha virt. eigenvalues -- 1.90711 1.91288 1.91401 1.91657 1.92400 Alpha virt. eigenvalues -- 1.95241 1.96343 1.96512 1.99160 2.00029 Alpha virt. eigenvalues -- 2.00645 2.01607 2.01836 2.04664 2.04696 Alpha virt. eigenvalues -- 2.09990 2.12159 2.12739 2.13579 2.13599 Alpha virt. eigenvalues -- 2.13973 2.14433 2.16418 2.16887 2.17547 Alpha virt. eigenvalues -- 2.17713 2.18510 2.23001 2.25192 2.25640 Alpha virt. eigenvalues -- 2.28128 2.29772 2.31348 2.31846 2.32077 Alpha virt. eigenvalues -- 2.32884 2.33689 2.35294 2.39592 2.42055 Alpha virt. eigenvalues -- 2.45651 2.51521 2.53131 2.56767 2.57736 Alpha virt. eigenvalues -- 2.58607 2.59756 2.61627 2.63258 2.65278 Alpha virt. eigenvalues -- 2.65649 2.67415 2.67833 2.68664 2.71049 Alpha virt. eigenvalues -- 2.72327 2.74020 2.76895 2.77217 2.77301 Alpha virt. eigenvalues -- 2.77399 2.81020 2.81563 2.82643 2.88105 Alpha virt. eigenvalues -- 2.95192 3.00612 3.01450 3.16176 3.20792 Alpha virt. eigenvalues -- 3.28848 3.41143 3.41183 3.43719 4.04979 Alpha virt. eigenvalues -- 4.07876 4.08929 4.10202 4.10214 4.11999 Alpha virt. eigenvalues -- 4.12060 4.12886 4.16275 4.21122 4.22523 Alpha virt. eigenvalues -- 4.33234 4.33343 4.34785 4.36604 4.45704 Alpha virt. eigenvalues -- 4.46489 4.66177 4.72594 4.80950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917123 0.440182 -0.017788 -0.039795 0.000574 0.551405 2 C 0.440182 4.917123 0.551405 0.000574 -0.039795 -0.017788 3 C -0.017788 0.551405 5.096699 0.408207 -0.015371 -0.068728 4 C -0.039795 0.000574 0.408207 4.839937 0.377271 -0.015371 5 C 0.000574 -0.039795 -0.015371 0.377271 4.839937 0.408207 6 C 0.551405 -0.017788 -0.068728 -0.015371 0.408207 5.096699 7 H -0.046948 0.005364 0.000201 0.004439 -0.044146 0.351591 8 C 0.010913 -0.001515 0.015190 -0.036361 0.451614 -0.101896 9 C 0.000452 -0.000011 -0.000052 0.004002 -0.029644 -0.014421 10 C 0.000197 -0.000004 0.000007 -0.000087 -0.018383 0.000729 11 C -0.000009 0.000000 -0.000000 0.000002 0.000260 0.000184 12 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000003 13 C -0.000000 -0.000000 0.000000 0.000000 -0.000265 0.000005 14 C -0.000001 0.000000 -0.000001 -0.000214 0.010199 -0.000144 15 H 0.000000 0.000000 0.000000 -0.000003 0.000418 0.000003 16 H 0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000000 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000009 19 H 0.000624 -0.000005 0.000002 -0.000064 0.000997 -0.005898 20 H -0.000261 0.000023 -0.000241 -0.022184 -0.036675 0.007579 21 C -0.001515 0.010913 -0.101896 0.451614 -0.036361 0.015190 22 C -0.000011 0.000452 -0.014421 -0.029644 0.004002 -0.000052 23 C -0.000004 0.000197 0.000729 -0.018383 -0.000087 0.000007 24 C 0.000000 -0.000009 0.000184 0.000260 0.000002 -0.000000 25 C -0.000000 0.000000 -0.000003 -0.000000 -0.000000 0.000000 26 C -0.000000 -0.000000 0.000005 -0.000265 0.000000 0.000000 27 C 0.000000 -0.000001 -0.000144 0.010199 -0.000214 -0.000001 28 H 0.000000 0.000000 0.000003 0.000418 -0.000003 0.000000 29 H 0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 30 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000009 -0.000001 -0.000000 0.000000 32 H -0.000005 0.000624 -0.005898 0.000997 -0.000064 0.000002 33 H 0.000023 -0.000261 0.007579 -0.036675 -0.022184 -0.000241 34 H 0.005364 -0.046948 0.351591 -0.044146 0.004439 0.000201 35 H -0.041395 0.356438 -0.036778 0.002860 0.000921 0.004291 36 H 0.356438 -0.041395 0.004291 0.000921 0.002860 -0.036778 7 8 9 10 11 12 1 C -0.046948 0.010913 0.000452 0.000197 -0.000009 0.000000 2 C 0.005364 -0.001515 -0.000011 -0.000004 0.000000 -0.000000 3 C 0.000201 0.015190 -0.000052 0.000007 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-0.046437 0.000406 0.004670 -0.042506 25 C 4.860474 0.542334 -0.032948 0.004962 -0.043544 0.358336 26 C 0.542334 4.874545 0.517409 -0.046067 0.357681 -0.043086 27 C -0.032948 0.517409 5.032284 0.352414 -0.038446 0.004735 28 H 0.004962 -0.046067 0.352414 0.604671 -0.006085 -0.000183 29 H -0.043544 0.357681 -0.038446 -0.006085 0.595988 -0.005370 30 H 0.358336 -0.043086 0.004735 -0.000183 -0.005370 0.596793 31 H -0.042737 0.004676 0.000818 0.000017 -0.000193 -0.005362 32 H 0.004904 0.000479 0.005619 -0.000192 0.000017 -0.000190 33 H -0.000026 0.000791 -0.014377 0.010578 -0.000022 -0.000000 34 H -0.000008 0.000002 -0.000065 0.000000 0.000000 -0.000000 35 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 C -0.000000 -0.000005 0.000023 0.005364 -0.041395 0.356438 2 C -0.000000 0.000624 -0.000261 -0.046948 0.356438 -0.041395 3 C 0.000009 -0.005898 0.007579 0.351591 -0.036778 0.004291 4 C -0.000001 0.000997 -0.036675 -0.044146 0.002860 0.000921 5 C -0.000000 -0.000064 -0.022184 0.004439 0.000921 0.002860 6 C 0.000000 0.000002 -0.000241 0.000201 0.004291 -0.036778 7 H -0.000000 -0.000000 -0.000020 0.000014 -0.000222 -0.006298 8 C -0.000000 0.000001 0.007363 -0.000066 0.000013 -0.000250 9 C 0.000000 -0.000000 0.000960 0.000001 0.000000 -0.000003 10 C -0.000000 0.000000 0.000006 0.000000 -0.000000 0.000013 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000000 -0.000003 0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000035 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 0.000080 -0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000022 20 H -0.000000 0.000001 0.012208 -0.000020 0.000000 0.000003 21 C -0.000168 -0.006489 0.319098 -0.010648 -0.000250 0.000013 22 C 0.002950 -0.042418 -0.052919 -0.000105 -0.000003 0.000000 23 C -0.038923 0.347358 0.007238 -0.000929 0.000013 -0.000000 24 C 0.358080 -0.045858 -0.000182 0.000640 -0.000000 -0.000000 25 C -0.042737 0.004904 -0.000026 -0.000008 0.000000 0.000000 26 C 0.004676 0.000479 0.000791 0.000002 0.000000 -0.000000 27 C 0.000818 0.005619 -0.014377 -0.000065 0.000000 0.000000 28 H 0.000017 -0.000192 0.010578 0.000000 -0.000000 0.000000 29 H -0.000193 0.000017 -0.000022 0.000000 -0.000000 0.000000 30 H -0.005362 -0.000190 -0.000000 -0.000000 -0.000000 -0.000000 31 H 0.595887 -0.006053 0.000003 -0.000013 0.000000 -0.000000 32 H -0.006053 0.595189 -0.000092 0.009608 -0.000022 0.000000 33 H 0.000003 -0.000092 0.623839 0.000039 0.000003 0.000000 34 H -0.000013 0.009608 0.000039 0.603765 -0.006298 -0.000222 35 H 0.000000 -0.000022 0.000003 -0.006298 0.593636 -0.004068 36 H -0.000000 0.000000 0.000000 -0.000222 -0.004068 0.593636 Mulliken charges: 1 1 C -0.135564 2 C -0.135564 3 C -0.174781 4 C 0.141488 5 C 0.141488 6 C -0.174781 7 H 0.133803 8 C -0.345655 9 C 0.226829 10 C -0.192842 11 C -0.128153 12 C -0.130357 13 C -0.126612 14 C -0.201989 15 H 0.129692 16 H 0.131217 17 H 0.131347 18 H 0.131011 19 H 0.142480 20 H 0.137227 21 C -0.345655 22 C 0.226829 23 C -0.192842 24 C -0.128153 25 C -0.130357 26 C -0.126612 27 C -0.201989 28 H 0.129692 29 H 0.131217 30 H 0.131347 31 H 0.131011 32 H 0.142480 33 H 0.137227 34 H 0.133803 35 H 0.130859 36 H 0.130859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004705 2 C -0.004705 3 C -0.040978 4 C 0.141488 5 C 0.141488 6 C -0.040978 8 C -0.208428 9 C 0.226829 10 C -0.050362 11 C 0.002858 12 C 0.000989 13 C 0.004605 14 C -0.072297 21 C -0.208428 22 C 0.226829 23 C -0.050362 24 C 0.002858 25 C 0.000989 26 C 0.004605 27 C -0.072297 Electronic spatial extent (au): = 7960.8724 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0862 Tot= 0.0862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.4454 YY= -98.9979 ZZ= -100.7696 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3744 YY= 9.0730 ZZ= 7.3014 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.0818 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1415 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.6135 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.2161 YYYY= -7538.6110 ZZZZ= -2214.8360 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1580.3262 XXZZ= -472.8914 YYZZ= -1638.3392 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.284418525086D+03 E-N=-4.354733375040D+03 KE= 7.641219364755D+02 Symmetry A1 KE= 3.734961605261D+02 Symmetry A2 KE= 1.100356926611D+01 Symmetry B1 KE= 1.029334114567D+01 Symmetry B2 KE= 3.693288655376D+02 1\1\GINC-COMPUTE-2-48\FOpt\RB3LYP\6-31G(d)\C20H16\AVANAARTSEN\06-Apr-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C20H16\\0,1\C,-0. 6231058582,0.,-0.0055833174\C,-0.6231058582,0.,1.4300833174\C,0.548307 297,0.,2.1126329514\C,1.850248524,0.,1.4679043318\C,1.850248524,0.,-0. 0434043318\C,0.548307297,0.,-0.6881329514\H,0.5081096844,0.,-1.7655549 854\C,3.0250612483,0.,-0.7651743649\C,3.3899827017,0.,-2.1808770086\C, 2.545684641,0.,-3.3170849824\C,3.0660167147,0.,-4.6083843064\C,4.44432 28504,0.,-4.8302199239\C,5.3038182408,0.,-3.7302325037\C,4.7845738283, 0.,-2.4415568341\H,5.4702467751,0.,-1.5975840674\H,6.3809191817,0.,-3. 8754512818\H,4.8401638224,0.,-5.8419104025\H,2.3809248503,0.,-5.452331 4386\H,1.4700360597,0.,-3.2174654962\H,3.9286888401,0.,-0.1657430616\C ,3.0250612483,0.,2.1896743649\C,3.3899827017,0.,3.6053770086\C,2.54568 4641,0.,4.7415849824\C,3.0660167147,0.,6.0328843064\C,4.4443228504,0., 6.2547199239\C,5.3038182408,0.,5.1547325037\C,4.7845738283,0.,3.866056 8341\H,5.4702467751,0.,3.0220840674\H,6.3809191817,0.,5.2999512818\H,4 .8401638224,0.,7.2664104025\H,2.3809248503,0.,6.8768314386\H,1.4700360 597,0.,4.6419654962\H,3.9286888401,0.,1.5902430616\H,0.5081096844,0.,3 .1900549854\H,-1.5672494732,0.,1.9680180651\H,-1.5672494732,0.,-0.5435 180651\\Version=ES64L-G16RevB.01\State=1-A1\HF=-771.7112365\RMSD=5.084 e-09\RMSF=9.006e-06\Dipole=0.0339169,0.,0.\Quadrupole=5.4284129,-12.17 39972,6.7455843,0.,0.,0.\PG=C02V [SGV(C20H16)]\\@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 26 minutes 0.5 seconds. Elapsed time: 0 days 0 hours 25 minutes 59.3 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 21:32:34 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.chk" ------ C20H16 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.6231058582,0.,-0.0055833174 C,0,-0.6231058582,0.,1.4300833174 C,0,0.548307297,0.,2.1126329514 C,0,1.850248524,0.,1.4679043318 C,0,1.850248524,0.,-0.0434043318 C,0,0.548307297,0.,-0.6881329514 H,0,0.5081096844,0.,-1.7655549854 C,0,3.0250612483,0.,-0.7651743649 C,0,3.3899827017,0.,-2.1808770086 C,0,2.545684641,0.,-3.3170849824 C,0,3.0660167147,0.,-4.6083843064 C,0,4.4443228504,0.,-4.8302199239 C,0,5.3038182408,0.,-3.7302325037 C,0,4.7845738283,0.,-2.4415568341 H,0,5.4702467751,0.,-1.5975840674 H,0,6.3809191817,0.,-3.8754512818 H,0,4.8401638224,0.,-5.8419104025 H,0,2.3809248503,0.,-5.4523314386 H,0,1.4700360597,0.,-3.2174654962 H,0,3.9286888401,0.,-0.1657430616 C,0,3.0250612483,0.,2.1896743649 C,0,3.3899827017,0.,3.6053770086 C,0,2.545684641,0.,4.7415849824 C,0,3.0660167147,0.,6.0328843064 C,0,4.4443228504,0.,6.2547199239 C,0,5.3038182408,0.,5.1547325037 C,0,4.7845738283,0.,3.8660568341 H,0,5.4702467751,0.,3.0220840674 H,0,6.3809191817,0.,5.2999512818 H,0,4.8401638224,0.,7.2664104025 H,0,2.3809248503,0.,6.8768314386 H,0,1.4700360597,0.,4.6419654962 H,0,3.9286888401,0.,1.5902430616 H,0,0.5081096844,0.,3.1900549854 H,0,-1.5672494732,0.,1.9680180651 H,0,-1.5672494732,0.,-0.5435180651 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4357 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3558 calculate D2E/DX2 analytically ! ! R3 R(1,36) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3558 calculate D2E/DX2 analytically ! ! R5 R(2,35) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4528 calculate D2E/DX2 analytically ! ! R7 R(3,34) 1.0782 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5113 calculate D2E/DX2 analytically ! ! R9 R(4,21) 1.3788 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4528 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3788 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0782 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.462 calculate D2E/DX2 analytically ! ! R14 R(8,20) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4156 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.4187 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3922 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.0803 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.396 calculate D2E/DX2 analytically ! ! R20 R(11,18) 1.087 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.396 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.0864 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3894 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0868 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0874 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.462 calculate D2E/DX2 analytically ! ! R27 R(21,33) 1.0844 calculate D2E/DX2 analytically ! ! R28 R(22,23) 1.4156 calculate D2E/DX2 analytically ! ! R29 R(22,27) 1.4187 calculate D2E/DX2 analytically ! ! R30 R(23,24) 1.3922 calculate D2E/DX2 analytically ! ! R31 R(23,32) 1.0803 calculate D2E/DX2 analytically ! ! R32 R(24,25) 1.396 calculate D2E/DX2 analytically ! ! R33 R(24,31) 1.087 calculate D2E/DX2 analytically ! ! R34 R(25,26) 1.396 calculate D2E/DX2 analytically ! ! R35 R(25,30) 1.0864 calculate D2E/DX2 analytically ! ! R36 R(26,27) 1.3894 calculate D2E/DX2 analytically ! ! R37 R(26,29) 1.0868 calculate D2E/DX2 analytically ! ! R38 R(27,28) 1.0874 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2282 calculate D2E/DX2 analytically ! ! A2 A(2,1,36) 119.6727 calculate D2E/DX2 analytically ! ! A3 A(6,1,36) 120.0991 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2282 calculate D2E/DX2 analytically ! ! A5 A(1,2,35) 119.6727 calculate D2E/DX2 analytically ! ! A6 A(3,2,35) 120.0991 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.427 calculate D2E/DX2 analytically ! ! A8 A(2,3,34) 118.0915 calculate D2E/DX2 analytically ! ! A9 A(4,3,34) 118.4815 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.3449 calculate D2E/DX2 analytically ! ! A11 A(3,4,21) 122.0898 calculate D2E/DX2 analytically ! ! A12 A(5,4,21) 121.5653 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.3449 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.5653 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 122.0898 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 123.427 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 118.0915 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.4815 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 136.0196 calculate D2E/DX2 analytically ! ! A20 A(5,8,20) 114.8759 calculate D2E/DX2 analytically ! ! A21 A(9,8,20) 109.1044 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 128.9302 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 115.042 calculate D2E/DX2 analytically ! ! A24 A(10,9,14) 116.0278 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 121.4375 calculate D2E/DX2 analytically ! ! A26 A(9,10,19) 121.3242 calculate D2E/DX2 analytically ! ! A27 A(11,10,19) 117.2383 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 121.0903 calculate D2E/DX2 analytically ! ! A29 A(10,11,18) 118.9842 calculate D2E/DX2 analytically ! ! A30 A(12,11,18) 119.9255 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 118.8597 calculate D2E/DX2 analytically ! ! A32 A(11,12,17) 120.512 calculate D2E/DX2 analytically ! ! A33 A(13,12,17) 120.6283 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.0511 calculate D2E/DX2 analytically ! ! A35 A(12,13,16) 120.3244 calculate D2E/DX2 analytically ! ! A36 A(14,13,16) 119.6244 calculate D2E/DX2 analytically ! ! A37 A(9,14,13) 122.5336 calculate D2E/DX2 analytically ! ! A38 A(9,14,15) 118.504 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 118.9625 calculate D2E/DX2 analytically ! ! A40 A(4,21,22) 136.0196 calculate D2E/DX2 analytically ! ! A41 A(4,21,33) 114.8759 calculate D2E/DX2 analytically ! ! A42 A(22,21,33) 109.1044 calculate D2E/DX2 analytically ! ! A43 A(21,22,23) 128.9302 calculate D2E/DX2 analytically ! ! A44 A(21,22,27) 115.042 calculate D2E/DX2 analytically ! ! A45 A(23,22,27) 116.0278 calculate D2E/DX2 analytically ! ! A46 A(22,23,24) 121.4375 calculate D2E/DX2 analytically ! ! A47 A(22,23,32) 121.3242 calculate D2E/DX2 analytically ! ! A48 A(24,23,32) 117.2383 calculate D2E/DX2 analytically ! ! A49 A(23,24,25) 121.0903 calculate D2E/DX2 analytically ! ! A50 A(23,24,31) 118.9842 calculate D2E/DX2 analytically ! ! A51 A(25,24,31) 119.9255 calculate D2E/DX2 analytically ! ! A52 A(24,25,26) 118.8597 calculate D2E/DX2 analytically ! ! A53 A(24,25,30) 120.512 calculate D2E/DX2 analytically ! ! A54 A(26,25,30) 120.6283 calculate D2E/DX2 analytically ! ! A55 A(25,26,27) 120.0511 calculate D2E/DX2 analytically ! ! A56 A(25,26,29) 120.3244 calculate D2E/DX2 analytically ! ! A57 A(27,26,29) 119.6244 calculate D2E/DX2 analytically ! ! A58 A(22,27,26) 122.5336 calculate D2E/DX2 analytically ! ! A59 A(22,27,28) 118.504 calculate D2E/DX2 analytically ! ! A60 A(26,27,28) 118.9625 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,35) 180.0 calculate D2E/DX2 analytically ! ! D3 D(36,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(36,1,2,35) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(36,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(36,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,34) 180.0 calculate D2E/DX2 analytically ! ! D11 D(35,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(35,2,3,34) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,21) 180.0 calculate D2E/DX2 analytically ! ! D15 D(34,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(34,3,4,21) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(21,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(21,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,21,22) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,21,33) 180.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,21,22) 180.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,21,33) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,20) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,20) 180.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(5,8,9,14) 180.0 calculate D2E/DX2 analytically ! ! D35 D(20,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D36 D(20,8,9,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,19) 0.0 calculate D2E/DX2 analytically ! ! D39 D(14,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,19) 180.0 calculate D2E/DX2 analytically ! ! D41 D(8,9,14,13) 180.0 calculate D2E/DX2 analytically ! ! D42 D(8,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D45 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D46 D(9,10,11,18) 180.0 calculate D2E/DX2 analytically ! ! D47 D(19,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D48 D(19,10,11,18) 0.0 calculate D2E/DX2 analytically ! ! D49 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,17) 180.0 calculate D2E/DX2 analytically ! ! D51 D(18,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D52 D(18,11,12,17) 0.0 calculate D2E/DX2 analytically ! ! D53 D(11,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D54 D(11,12,13,16) 180.0 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D56 D(17,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D57 D(12,13,14,9) 0.0 calculate D2E/DX2 analytically ! ! D58 D(12,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D59 D(16,13,14,9) 180.0 calculate D2E/DX2 analytically ! ! D60 D(16,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D61 D(4,21,22,23) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,21,22,27) 180.0 calculate D2E/DX2 analytically ! ! D63 D(33,21,22,23) 180.0 calculate D2E/DX2 analytically ! ! D64 D(33,21,22,27) 0.0 calculate D2E/DX2 analytically ! ! D65 D(21,22,23,24) 180.0 calculate D2E/DX2 analytically ! ! D66 D(21,22,23,32) 0.0 calculate D2E/DX2 analytically ! ! D67 D(27,22,23,24) 0.0 calculate D2E/DX2 analytically ! ! D68 D(27,22,23,32) 180.0 calculate D2E/DX2 analytically ! ! D69 D(21,22,27,26) 180.0 calculate D2E/DX2 analytically ! ! D70 D(21,22,27,28) 0.0 calculate D2E/DX2 analytically ! ! D71 D(23,22,27,26) 0.0 calculate D2E/DX2 analytically ! ! D72 D(23,22,27,28) 180.0 calculate D2E/DX2 analytically ! ! D73 D(22,23,24,25) 0.0 calculate D2E/DX2 analytically ! ! D74 D(22,23,24,31) 180.0 calculate D2E/DX2 analytically ! ! D75 D(32,23,24,25) 180.0 calculate D2E/DX2 analytically ! ! D76 D(32,23,24,31) 0.0 calculate D2E/DX2 analytically ! ! D77 D(23,24,25,26) 0.0 calculate D2E/DX2 analytically ! ! D78 D(23,24,25,30) 180.0 calculate D2E/DX2 analytically ! ! D79 D(31,24,25,26) 180.0 calculate D2E/DX2 analytically ! ! D80 D(31,24,25,30) 0.0 calculate D2E/DX2 analytically ! ! D81 D(24,25,26,27) 0.0 calculate D2E/DX2 analytically ! ! D82 D(24,25,26,29) 180.0 calculate D2E/DX2 analytically ! ! D83 D(30,25,26,27) 180.0 calculate D2E/DX2 analytically ! ! D84 D(30,25,26,29) 0.0 calculate D2E/DX2 analytically ! ! D85 D(25,26,27,22) 0.0 calculate D2E/DX2 analytically ! ! D86 D(25,26,27,28) 180.0 calculate D2E/DX2 analytically ! ! D87 D(29,26,27,22) 180.0 calculate D2E/DX2 analytically ! ! D88 D(29,26,27,28) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.623106 0.000000 -0.005583 2 6 0 -0.623106 -0.000000 1.430083 3 6 0 0.548307 -0.000000 2.112633 4 6 0 1.850249 -0.000000 1.467904 5 6 0 1.850249 0.000000 -0.043404 6 6 0 0.548307 0.000000 -0.688133 7 1 0 0.508110 0.000000 -1.765555 8 6 0 3.025061 0.000000 -0.765174 9 6 0 3.389983 0.000000 -2.180877 10 6 0 2.545685 0.000000 -3.317085 11 6 0 3.066017 0.000000 -4.608384 12 6 0 4.444323 0.000000 -4.830220 13 6 0 5.303818 0.000000 -3.730233 14 6 0 4.784574 0.000000 -2.441557 15 1 0 5.470247 0.000000 -1.597584 16 1 0 6.380919 0.000000 -3.875451 17 1 0 4.840164 0.000000 -5.841910 18 1 0 2.380925 0.000000 -5.452331 19 1 0 1.470036 0.000000 -3.217465 20 1 0 3.928689 -0.000000 -0.165743 21 6 0 3.025061 -0.000000 2.189674 22 6 0 3.389983 -0.000000 3.605377 23 6 0 2.545685 -0.000000 4.741585 24 6 0 3.066017 -0.000000 6.032884 25 6 0 4.444323 -0.000000 6.254720 26 6 0 5.303818 -0.000000 5.154733 27 6 0 4.784574 -0.000000 3.866057 28 1 0 5.470247 -0.000000 3.022084 29 1 0 6.380919 -0.000000 5.299951 30 1 0 4.840164 -0.000000 7.266410 31 1 0 2.380925 -0.000000 6.876831 32 1 0 1.470036 -0.000000 4.641965 33 1 0 3.928689 -0.000000 1.590243 34 1 0 0.508110 -0.000000 3.190055 35 1 0 -1.567249 -0.000000 1.968018 36 1 0 -1.567249 0.000000 -0.543518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435667 0.000000 3 C 2.420547 1.355759 0.000000 4 C 2.879001 2.473644 1.452834 0.000000 5 C 2.473644 2.879001 2.518640 1.511309 0.000000 6 C 1.355759 2.420547 2.800766 2.518640 1.452834 7 H 2.092164 3.389949 3.878396 3.500942 2.183378 8 C 3.726406 4.257732 3.796852 2.523257 1.378817 9 C 4.564732 5.398510 5.148723 3.960352 2.634307 10 C 4.583370 5.707612 5.785443 4.835262 3.346732 11 C 5.898763 7.076208 7.177112 6.196723 4.724101 12 C 6.996853 8.054206 7.961290 6.811431 5.444522 13 C 7.000103 7.858581 7.533522 6.240815 5.051717 14 C 5.931017 6.650759 6.219855 4.888164 3.789644 15 H 6.297890 6.804096 6.163700 4.743586 3.939526 16 H 8.002015 8.786641 8.359217 7.005600 5.933933 17 H 7.994375 9.095560 9.038517 7.897657 6.523976 18 H 6.220230 7.509450 7.783776 6.940553 5.434897 19 H 3.833723 5.097151 5.409208 4.700771 3.196752 20 H 4.554612 4.823432 4.076515 2.643618 2.082038 21 C 4.257732 3.726406 2.477952 1.378817 2.523257 22 C 5.398510 4.564732 3.209892 2.634307 3.960352 23 C 5.707612 4.583370 3.301652 3.346732 4.835262 24 C 7.076208 5.898763 4.659102 4.724101 6.196723 25 C 8.054206 6.996853 5.686460 5.444522 6.811431 26 C 7.858581 7.000103 5.645286 5.051717 6.240815 27 C 6.650759 5.931017 4.584806 3.789644 4.888164 28 H 6.804096 6.297890 5.005256 3.939526 4.743586 29 H 8.786641 8.002015 6.646680 5.933933 7.005600 30 H 9.095560 7.994375 6.706821 6.523976 7.897657 31 H 7.509450 6.220230 5.104515 5.434897 6.940553 32 H 5.097151 3.833723 2.692045 3.196752 4.700771 33 H 4.823432 4.554612 3.420507 2.082038 2.643618 34 H 3.389949 2.092164 1.078172 2.183378 3.500942 35 H 2.187809 1.086637 2.120494 3.453897 3.965490 36 H 1.086637 2.187809 3.395691 3.965490 3.453897 6 7 8 9 10 6 C 0.000000 7 H 1.078172 0.000000 8 C 2.477952 2.708469 0.000000 9 C 3.209892 2.911646 1.461979 0.000000 10 C 3.301652 2.561046 2.596546 1.415559 0.000000 11 C 4.659102 3.824208 3.843428 2.449030 1.392192 12 C 5.686460 4.988581 4.305682 2.851430 2.427839 13 C 5.645286 5.182546 3.739559 2.462371 2.788905 14 C 4.584806 4.329564 2.430256 1.418745 2.403991 15 H 5.005256 4.964979 2.582990 2.160493 3.392602 16 H 6.646680 6.240317 4.575544 3.437628 3.875667 17 H 6.706821 5.948392 5.391460 3.937790 3.411653 18 H 5.104515 4.135185 4.731211 3.423538 2.141594 19 H 2.692045 1.741651 2.903762 2.181905 1.080252 20 H 3.420507 3.776210 1.084371 2.085898 3.441461 21 C 3.796852 4.688164 2.954849 4.385760 5.527585 22 C 5.148723 6.095252 4.385760 5.786254 6.973759 23 C 5.785443 6.818694 5.527585 6.973759 8.058670 24 C 7.177112 8.207225 6.798182 8.220148 9.364437 25 C 7.961290 8.934125 7.161928 8.501231 9.758293 26 C 7.533522 8.419572 6.343345 7.581156 8.909489 27 C 6.219855 7.071294 4.954209 6.205666 7.523972 28 H 6.163700 6.895237 4.508022 5.603419 6.981270 29 H 8.359217 9.187561 6.931633 8.056581 9.431985 30 H 9.038517 10.017140 8.234133 9.557942 10.829359 31 H 7.783776 8.842979 7.669105 9.113741 10.195248 32 H 5.409208 6.479323 5.626301 7.087833 8.031407 33 H 4.076515 4.791841 2.522803 3.809403 5.098487 34 H 3.878396 4.955610 4.688164 6.095252 6.818694 35 H 3.395691 4.271614 5.344124 6.464324 6.696905 36 H 2.120494 2.408421 4.597657 5.220641 4.960736 11 12 13 14 15 11 C 0.000000 12 C 1.396044 0.000000 13 C 2.403936 1.395960 0.000000 14 C 2.765607 2.412775 1.389352 0.000000 15 H 3.852952 3.391527 2.139132 1.087399 0.000000 16 H 3.394962 2.159164 1.086846 2.145780 2.453162 17 H 2.160830 1.086374 2.161980 3.400808 4.290840 18 H 1.087013 2.155141 3.392481 3.852570 4.939938 19 H 2.117028 3.383395 3.867921 3.404144 4.315750 20 H 4.525623 4.692891 3.820545 2.431433 2.103941 21 C 6.798182 7.161928 6.343345 4.954209 4.508022 22 C 8.220148 8.501231 7.581156 6.205666 5.603419 23 C 9.364437 9.758293 8.909489 7.523972 6.981270 24 C 10.641269 10.950195 10.016297 8.646941 8.000273 25 C 10.950195 11.084940 10.021876 8.702931 7.919040 26 C 10.016297 10.021876 8.884965 7.614015 6.754367 27 C 8.646941 8.702931 7.614015 6.307614 5.506498 28 H 8.000273 7.919040 6.754367 5.506498 4.619668 29 H 10.448143 10.313621 9.094194 7.904383 6.957393 30 H 12.006596 12.103105 11.006413 9.708126 8.886360 31 H 11.505630 11.887500 11.002414 9.623403 9.019957 32 H 9.387019 9.928176 9.208235 7.820643 7.411725 33 H 6.258369 6.441135 5.495311 4.121644 3.540995 34 H 8.207225 8.934125 8.419572 7.071294 6.895237 35 H 8.044639 9.074968 8.926457 7.732400 7.889225 36 H 6.163627 7.383415 7.574082 6.629345 7.115997 16 17 18 19 20 16 H 0.000000 17 H 2.498177 0.000000 18 H 4.299594 2.489905 0.000000 19 H 4.954767 4.271472 2.413368 0.000000 20 H 4.446950 5.748884 5.508502 3.918926 0.000000 21 C 6.931633 8.234133 7.669105 5.626301 2.522803 22 C 8.056581 9.557942 9.113741 7.087833 3.809403 23 C 9.431985 10.829359 10.195248 8.031407 5.098487 24 C 10.448143 12.006596 11.505630 9.387019 6.258369 25 C 10.313621 12.103105 11.887500 9.928176 6.441135 26 C 9.094194 11.006413 11.002414 9.208235 5.495311 27 C 7.904383 9.708126 9.623403 7.820643 4.121644 28 H 6.957393 8.886360 9.019957 7.411725 3.540995 29 H 9.175403 11.247889 11.472207 9.831743 5.990597 30 H 11.247889 13.108321 12.954314 11.012239 7.487836 31 H 11.472207 12.954314 12.329163 10.135312 7.210647 32 H 9.831743 11.012239 10.135312 7.859431 5.399911 33 H 5.990597 7.487836 7.210647 5.399911 1.755986 34 H 9.187561 10.017140 8.842979 6.479323 4.791841 35 H 9.865066 10.101976 8.405336 6.009521 5.895615 36 H 8.618304 8.314319 6.299566 4.046616 5.508907 21 22 23 24 25 21 C 0.000000 22 C 1.461979 0.000000 23 C 2.596546 1.415559 0.000000 24 C 3.843428 2.449030 1.392192 0.000000 25 C 4.305682 2.851430 2.427839 1.396044 0.000000 26 C 3.739559 2.462371 2.788905 2.403936 1.395960 27 C 2.430256 1.418745 2.403991 2.765607 2.412775 28 H 2.582990 2.160493 3.392602 3.852952 3.391527 29 H 4.575544 3.437628 3.875667 3.394962 2.159164 30 H 5.391460 3.937790 3.411653 2.160830 1.086374 31 H 4.731211 3.423538 2.141594 1.087013 2.155141 32 H 2.903762 2.181905 1.080252 2.117028 3.383395 33 H 1.084371 2.085898 3.441461 4.525623 4.692891 34 H 2.708469 2.911646 2.561046 3.824208 4.988581 35 H 4.597657 5.220641 4.960736 6.163627 7.383415 36 H 5.344124 6.464324 6.696905 8.044639 9.074968 26 27 28 29 30 26 C 0.000000 27 C 1.389352 0.000000 28 H 2.139132 1.087399 0.000000 29 H 1.086846 2.145780 2.453162 0.000000 30 H 2.161980 3.400808 4.290840 2.498177 0.000000 31 H 3.392481 3.852570 4.939938 4.299594 2.489905 32 H 3.867921 3.404144 4.315750 4.954767 4.271472 33 H 3.820545 2.431433 2.103941 4.446950 5.748884 34 H 5.182546 4.329564 4.964979 6.240317 5.948392 35 H 7.574082 6.629345 7.115997 8.618304 8.314319 36 H 8.926457 7.732400 7.889225 9.865066 10.101976 31 32 33 34 35 31 H 0.000000 32 H 2.413368 0.000000 33 H 5.508502 3.918926 0.000000 34 H 4.135185 1.741651 3.776210 0.000000 35 H 6.299566 4.046616 5.508907 2.408421 0.000000 36 H 8.405336 6.009521 5.895615 4.271614 2.511536 36 36 H 0.000000 Stoichiometry C20H16 Framework group C2V[SGV(C20H16)] Deg. of freedom 35 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.717833 3.467537 2 6 0 -0.000000 -0.717833 3.467537 3 6 0 0.000000 -1.400383 2.296124 4 6 0 0.000000 -0.755654 0.994182 5 6 0 0.000000 0.755654 0.994182 6 6 0 0.000000 1.400383 2.296124 7 1 0 0.000000 2.477805 2.336321 8 6 0 -0.000000 1.477424 -0.180630 9 6 0 -0.000000 2.893127 -0.545552 10 6 0 0.000000 4.029335 0.298746 11 6 0 -0.000000 5.320634 -0.221586 12 6 0 -0.000000 5.542470 -1.599892 13 6 0 -0.000000 4.442483 -2.459387 14 6 0 -0.000000 3.153807 -1.940143 15 1 0 -0.000000 2.309834 -2.625816 16 1 0 -0.000000 4.587701 -3.536488 17 1 0 -0.000000 6.554160 -1.995733 18 1 0 0.000000 6.164581 0.463506 19 1 0 0.000000 3.929715 1.374395 20 1 0 -0.000000 0.877993 -1.084258 21 6 0 -0.000000 -1.477424 -0.180630 22 6 0 -0.000000 -2.893127 -0.545552 23 6 0 -0.000000 -4.029335 0.298746 24 6 0 -0.000000 -5.320634 -0.221586 25 6 0 -0.000000 -5.542470 -1.599892 26 6 0 -0.000000 -4.442483 -2.459387 27 6 0 -0.000000 -3.153807 -1.940143 28 1 0 -0.000000 -2.309834 -2.625816 29 1 0 -0.000000 -4.587701 -3.536488 30 1 0 -0.000000 -6.554160 -1.995733 31 1 0 -0.000000 -6.164581 0.463506 32 1 0 -0.000000 -3.929715 1.374395 33 1 0 -0.000000 -0.877993 -1.084258 34 1 0 -0.000000 -2.477805 2.336321 35 1 0 0.000000 -1.255768 4.411680 36 1 0 0.000000 1.255768 4.411680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5938783 0.1625167 0.1275989 Standard basis: 6-31G(d) (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A1 symmetry. There are 40 symmetry adapted cartesian basis functions of A2 symmetry. There are 40 symmetry adapted cartesian basis functions of B1 symmetry. There are 126 symmetry adapted cartesian basis functions of B2 symmetry. There are 126 symmetry adapted basis functions of A1 symmetry. There are 40 symmetry adapted basis functions of A2 symmetry. There are 40 symmetry adapted basis functions of B1 symmetry. There are 126 symmetry adapted basis functions of B2 symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1284.4185250863 Hartrees. NAtoms= 36 NActive= 36 NUniq= 18 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= 332 RedAO= T EigKep= 3.09D-04 NBF= 126 40 40 126 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 126 40 40 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/610420/Gau-10565.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 (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.711236459 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 332 NBasis= 332 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 332 NOA= 68 NOB= 68 NVA= 264 NVB= 264 **** Warning!!: The largest alpha MO coefficient is 0.10811832D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85756540D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 37 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 3.15D-14 1.75D-09 XBig12= 1.69D+03 3.77D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.15D-14 1.75D-09 XBig12= 2.50D+02 3.25D+00. 57 vectors produced by pass 2 Test12= 3.15D-14 1.75D-09 XBig12= 1.48D+01 8.56D-01. 57 vectors produced by pass 3 Test12= 3.15D-14 1.75D-09 XBig12= 1.74D+00 1.96D-01. 57 vectors produced by pass 4 Test12= 3.15D-14 1.75D-09 XBig12= 5.75D-02 2.55D-02. 56 vectors produced by pass 5 Test12= 3.15D-14 1.75D-09 XBig12= 1.97D-04 1.18D-03. 27 vectors produced by pass 6 Test12= 3.15D-14 1.75D-09 XBig12= 5.67D-07 6.35D-05. 9 vectors produced by pass 7 Test12= 3.15D-14 1.75D-09 XBig12= 9.21D-10 2.90D-06. 2 vectors produced by pass 8 Test12= 3.15D-14 1.75D-09 XBig12= 1.76D-12 1.04D-07. 2 vectors produced by pass 9 Test12= 3.15D-14 1.75D-09 XBig12= 3.96D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 57 vectors. Isotropic polarizability for W= 0.000000 284.54 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 (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.20593 -10.20569 -10.20445 -10.20445 -10.19256 Alpha occ. eigenvalues -- -10.19255 -10.19119 -10.19119 -10.19088 -10.19088 Alpha occ. eigenvalues -- -10.19067 -10.19067 -10.19040 -10.19040 -10.19022 Alpha occ. eigenvalues -- -10.18988 -10.18988 -10.18983 -10.18780 -10.18780 Alpha occ. eigenvalues -- -0.86258 -0.85556 -0.84656 -0.79001 -0.78449 Alpha occ. eigenvalues -- -0.74796 -0.74608 -0.74371 -0.74108 -0.68726 Alpha occ. eigenvalues -- -0.65851 -0.61412 -0.61005 -0.60179 -0.59786 Alpha occ. eigenvalues -- -0.57088 -0.55397 -0.51685 -0.51594 -0.49916 Alpha occ. eigenvalues -- -0.48277 -0.46597 -0.46013 -0.44722 -0.44561 Alpha occ. eigenvalues -- -0.44343 -0.42124 -0.41968 -0.41109 -0.40668 Alpha occ. eigenvalues -- -0.39659 -0.38983 -0.38292 -0.37079 -0.36322 Alpha occ. eigenvalues -- -0.35918 -0.35167 -0.34760 -0.34329 -0.32895 Alpha occ. eigenvalues -- -0.31721 -0.29714 -0.29663 -0.25201 -0.25098 Alpha occ. eigenvalues -- -0.24917 -0.24512 -0.17182 Alpha virt. eigenvalues -- -0.08607 -0.00899 -0.00249 0.00137 0.00354 Alpha virt. eigenvalues -- 0.06113 0.06311 0.07918 0.09127 0.09147 Alpha virt. eigenvalues -- 0.11634 0.12020 0.14496 0.14886 0.15712 Alpha virt. eigenvalues -- 0.16403 0.16481 0.17035 0.17497 0.17715 Alpha virt. eigenvalues -- 0.18384 0.19500 0.19846 0.20524 0.22907 Alpha virt. eigenvalues -- 0.25359 0.27208 0.28141 0.28322 0.28561 Alpha virt. eigenvalues -- 0.30464 0.30526 0.31073 0.32299 0.32681 Alpha virt. eigenvalues -- 0.33512 0.35233 0.37884 0.40190 0.41276 Alpha virt. eigenvalues -- 0.46348 0.46751 0.47440 0.47918 0.50046 Alpha virt. eigenvalues -- 0.50562 0.51752 0.53118 0.54359 0.55175 Alpha virt. eigenvalues -- 0.55201 0.55486 0.55625 0.55997 0.56156 Alpha virt. eigenvalues -- 0.56263 0.57372 0.57683 0.57990 0.58432 Alpha virt. eigenvalues -- 0.59228 0.59408 0.59945 0.60409 0.60972 Alpha virt. eigenvalues -- 0.61178 0.61774 0.61795 0.62134 0.62364 Alpha virt. eigenvalues -- 0.62406 0.62830 0.63533 0.63808 0.63992 Alpha virt. eigenvalues -- 0.65307 0.65788 0.66301 0.66359 0.68105 Alpha virt. eigenvalues -- 0.69245 0.71775 0.74330 0.74480 0.77010 Alpha virt. eigenvalues -- 0.79492 0.80645 0.81473 0.82726 0.83400 Alpha virt. eigenvalues -- 0.83809 0.84054 0.84075 0.84476 0.85025 Alpha virt. eigenvalues -- 0.85334 0.87956 0.88044 0.89228 0.90777 Alpha virt. eigenvalues -- 0.90779 0.91452 0.93593 0.94387 0.95258 Alpha virt. eigenvalues -- 0.96848 0.96850 0.98087 0.99922 1.00186 Alpha virt. eigenvalues -- 1.01151 1.03010 1.03539 1.05076 1.07417 Alpha virt. eigenvalues -- 1.10288 1.10546 1.12055 1.12076 1.14219 Alpha virt. eigenvalues -- 1.15571 1.17176 1.17376 1.18455 1.20641 Alpha virt. eigenvalues -- 1.20914 1.21939 1.24405 1.24443 1.25176 Alpha virt. eigenvalues -- 1.25522 1.28062 1.30493 1.32718 1.35650 Alpha virt. eigenvalues -- 1.37500 1.38178 1.41567 1.42715 1.44147 Alpha virt. eigenvalues -- 1.44241 1.44596 1.44917 1.46333 1.46638 Alpha virt. eigenvalues -- 1.47558 1.48903 1.49157 1.49217 1.50083 Alpha virt. eigenvalues -- 1.50500 1.50899 1.50964 1.51471 1.51887 Alpha virt. eigenvalues -- 1.52215 1.58301 1.58766 1.71297 1.73076 Alpha virt. eigenvalues -- 1.75285 1.77599 1.79563 1.79617 1.80792 Alpha virt. eigenvalues -- 1.83256 1.83583 1.84797 1.89500 1.90339 Alpha virt. eigenvalues -- 1.90711 1.91288 1.91401 1.91657 1.92400 Alpha virt. eigenvalues -- 1.95241 1.96343 1.96512 1.99160 2.00029 Alpha virt. eigenvalues -- 2.00645 2.01607 2.01836 2.04664 2.04696 Alpha virt. eigenvalues -- 2.09990 2.12159 2.12739 2.13579 2.13599 Alpha virt. eigenvalues -- 2.13973 2.14433 2.16418 2.16887 2.17547 Alpha virt. eigenvalues -- 2.17713 2.18510 2.23001 2.25192 2.25640 Alpha virt. eigenvalues -- 2.28128 2.29772 2.31348 2.31846 2.32077 Alpha virt. eigenvalues -- 2.32884 2.33689 2.35294 2.39592 2.42055 Alpha virt. eigenvalues -- 2.45651 2.51521 2.53131 2.56767 2.57736 Alpha virt. eigenvalues -- 2.58607 2.59756 2.61627 2.63258 2.65278 Alpha virt. eigenvalues -- 2.65649 2.67415 2.67833 2.68664 2.71049 Alpha virt. eigenvalues -- 2.72327 2.74020 2.76895 2.77217 2.77301 Alpha virt. eigenvalues -- 2.77399 2.81020 2.81563 2.82643 2.88105 Alpha virt. eigenvalues -- 2.95192 3.00612 3.01450 3.16176 3.20792 Alpha virt. eigenvalues -- 3.28848 3.41143 3.41183 3.43719 4.04979 Alpha virt. eigenvalues -- 4.07876 4.08929 4.10202 4.10214 4.11999 Alpha virt. eigenvalues -- 4.12060 4.12886 4.16275 4.21122 4.22523 Alpha virt. eigenvalues -- 4.33234 4.33343 4.34785 4.36604 4.45704 Alpha virt. eigenvalues -- 4.46489 4.66177 4.72594 4.80950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.917122 0.440182 -0.017788 -0.039795 0.000574 0.551405 2 C 0.440182 4.917122 0.551405 0.000574 -0.039795 -0.017788 3 C -0.017788 0.551405 5.096699 0.408207 -0.015371 -0.068727 4 C -0.039795 0.000574 0.408207 4.839938 0.377271 -0.015371 5 C 0.000574 -0.039795 -0.015371 0.377271 4.839938 0.408207 6 C 0.551405 -0.017788 -0.068727 -0.015371 0.408207 5.096699 7 H -0.046948 0.005364 0.000201 0.004439 -0.044146 0.351591 8 C 0.010913 -0.001515 0.015190 -0.036361 0.451614 -0.101896 9 C 0.000452 -0.000011 -0.000052 0.004002 -0.029644 -0.014421 10 C 0.000197 -0.000004 0.000007 -0.000087 -0.018383 0.000729 11 C -0.000009 0.000000 -0.000000 0.000002 0.000260 0.000184 12 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000003 13 C -0.000000 -0.000000 0.000000 0.000000 -0.000265 0.000005 14 C -0.000001 0.000000 -0.000001 -0.000214 0.010199 -0.000144 15 H 0.000000 0.000000 0.000000 -0.000003 0.000418 0.000003 16 H 0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000000 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000009 19 H 0.000624 -0.000005 0.000002 -0.000064 0.000997 -0.005898 20 H -0.000261 0.000023 -0.000241 -0.022184 -0.036675 0.007579 21 C -0.001515 0.010913 -0.101896 0.451614 -0.036361 0.015190 22 C -0.000011 0.000452 -0.014421 -0.029644 0.004002 -0.000052 23 C -0.000004 0.000197 0.000729 -0.018383 -0.000087 0.000007 24 C 0.000000 -0.000009 0.000184 0.000260 0.000002 -0.000000 25 C -0.000000 0.000000 -0.000003 -0.000000 -0.000000 0.000000 26 C -0.000000 -0.000000 0.000005 -0.000265 0.000000 0.000000 27 C 0.000000 -0.000001 -0.000144 0.010199 -0.000214 -0.000001 28 H 0.000000 0.000000 0.000003 0.000418 -0.000003 0.000000 29 H 0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 30 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000009 -0.000001 -0.000000 0.000000 32 H -0.000005 0.000624 -0.005898 0.000997 -0.000064 0.000002 33 H 0.000023 -0.000261 0.007579 -0.036675 -0.022184 -0.000241 34 H 0.005364 -0.046948 0.351591 -0.044146 0.004439 0.000201 35 H -0.041395 0.356438 -0.036778 0.002860 0.000921 0.004291 36 H 0.356438 -0.041395 0.004291 0.000921 0.002860 -0.036778 7 8 9 10 11 12 1 C -0.046948 0.010913 0.000452 0.000197 -0.000009 0.000000 2 C 0.005364 -0.001515 -0.000011 -0.000004 0.000000 -0.000000 3 C 0.000201 0.015190 -0.000052 0.000007 -0.000000 0.000000 4 C 0.004439 -0.036361 0.004002 -0.000087 0.000002 -0.000000 5 C -0.044146 0.451614 -0.029644 -0.018383 0.000260 -0.000000 6 C 0.351591 -0.101896 -0.014421 0.000729 0.000184 -0.000003 7 H 0.603765 -0.010648 -0.000105 -0.000929 0.000640 -0.000008 8 C -0.010648 5.439880 0.387052 -0.065413 0.006780 0.000493 9 C -0.000105 0.387052 4.613320 0.511867 -0.007941 -0.031970 10 C -0.000929 -0.065413 0.511867 5.066195 0.511291 -0.035554 11 C 0.000640 0.006780 -0.007941 0.511291 4.870184 0.545643 12 C -0.000008 0.000493 -0.031970 -0.035554 0.545643 4.860473 13 C 0.000002 0.005350 -0.017979 -0.042206 -0.027054 0.542334 14 C -0.000065 -0.016857 0.489986 -0.062004 -0.046437 -0.032948 15 H 0.000000 -0.011986 -0.044584 0.005866 0.000406 0.004962 16 H 0.000000 -0.000166 0.003532 0.000721 0.004670 -0.043544 17 H -0.000000 0.000003 0.000604 0.004880 -0.042506 0.358336 18 H -0.000013 -0.000168 0.002950 -0.038923 0.358080 -0.042737 19 H 0.009608 -0.006489 -0.042418 0.347358 -0.045858 0.004904 20 H 0.000039 0.319098 -0.052919 0.007238 -0.000182 -0.000026 21 C -0.000066 -0.046793 0.000499 -0.000021 -0.000000 0.000000 22 C 0.000001 0.000499 -0.000009 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000021 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000000 27 C -0.000000 0.000053 0.000001 0.000000 0.000000 -0.000000 28 H -0.000000 -0.000019 0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 32 H -0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 33 H -0.000020 0.007363 0.000960 0.000006 -0.000000 0.000000 34 H 0.000014 -0.000066 0.000001 0.000000 0.000000 0.000000 35 H -0.000222 0.000013 0.000000 -0.000000 -0.000000 0.000000 36 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0.357681 -0.038446 -0.006085 0.595988 -0.005370 -0.000193 17 H -0.043086 0.004735 -0.000183 -0.005370 0.596793 -0.005362 18 H 0.004676 0.000818 0.000017 -0.000193 -0.005362 0.595887 19 H 0.000479 0.005619 -0.000192 0.000017 -0.000190 -0.006053 20 H 0.000791 -0.014377 0.010578 -0.000022 -0.000000 0.000003 21 C -0.000001 0.000053 -0.000019 0.000000 0.000000 -0.000000 22 C 0.000000 0.000001 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000000 28 H -0.000000 -0.000001 0.000010 -0.000000 -0.000000 0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 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0.000080 -0.011986 -0.044584 0.005866 0.000406 29 H 0.000000 0.000000 -0.000166 0.003532 0.000721 0.004670 30 H -0.000000 -0.000000 0.000003 0.000604 0.004880 -0.042506 31 H 0.000000 -0.000000 -0.000168 0.002950 -0.038923 0.358080 32 H 0.000000 0.000001 -0.006489 -0.042418 0.347358 -0.045858 33 H 0.000001 0.012208 0.319098 -0.052919 0.007238 -0.000182 34 H -0.000000 -0.000020 -0.010648 -0.000105 -0.000929 0.000640 35 H 0.000000 0.000000 -0.000250 -0.000003 0.000013 -0.000000 36 H -0.000022 0.000003 0.000013 0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 C 0.000000 -0.000000 -0.000001 0.000000 0.000000 -0.000000 3 C -0.000003 0.000005 -0.000144 0.000003 -0.000000 0.000000 4 C -0.000000 -0.000265 0.010199 0.000418 0.000002 -0.000000 5 C -0.000000 0.000000 -0.000214 -0.000003 -0.000000 0.000000 6 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C 0.000000 -0.000001 0.000053 -0.000019 0.000000 0.000000 9 C 0.000000 0.000000 0.000001 0.000000 -0.000000 -0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000001 0.000010 -0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 -0.000003 -0.000035 0.000080 0.000000 -0.000000 21 C 0.000493 0.005350 -0.016857 -0.011986 -0.000166 0.000003 22 C -0.031970 -0.017979 0.489986 -0.044584 0.003532 0.000604 23 C -0.035554 -0.042206 -0.062004 0.005866 0.000721 0.004880 24 C 0.545643 -0.027054 -0.046437 0.000406 0.004670 -0.042506 25 C 4.860473 0.542334 -0.032948 0.004962 -0.043544 0.358336 26 C 0.542334 4.874545 0.517409 -0.046067 0.357681 -0.043086 27 C -0.032948 0.517409 5.032283 0.352414 -0.038446 0.004735 28 H 0.004962 -0.046067 0.352414 0.604671 -0.006085 -0.000183 29 H -0.043544 0.357681 -0.038446 -0.006085 0.595988 -0.005370 30 H 0.358336 -0.043086 0.004735 -0.000183 -0.005370 0.596793 31 H -0.042737 0.004676 0.000818 0.000017 -0.000193 -0.005362 32 H 0.004904 0.000479 0.005619 -0.000192 0.000017 -0.000190 33 H -0.000026 0.000791 -0.014377 0.010578 -0.000022 -0.000000 34 H -0.000008 0.000002 -0.000065 0.000000 0.000000 -0.000000 35 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 C -0.000000 -0.000005 0.000023 0.005364 -0.041395 0.356438 2 C -0.000000 0.000624 -0.000261 -0.046948 0.356438 -0.041395 3 C 0.000009 -0.005898 0.007579 0.351591 -0.036778 0.004291 4 C -0.000001 0.000997 -0.036675 -0.044146 0.002860 0.000921 5 C -0.000000 -0.000064 -0.022184 0.004439 0.000921 0.002860 6 C 0.000000 0.000002 -0.000241 0.000201 0.004291 -0.036778 7 H -0.000000 -0.000000 -0.000020 0.000014 -0.000222 -0.006298 8 C -0.000000 0.000001 0.007363 -0.000066 0.000013 -0.000250 9 C 0.000000 -0.000000 0.000960 0.000001 0.000000 -0.000003 10 C -0.000000 0.000000 0.000006 0.000000 -0.000000 0.000013 11 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000000 -0.000003 0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 -0.000035 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 0.000080 -0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000000 0.000000 0.000001 -0.000000 0.000000 -0.000022 20 H -0.000000 0.000001 0.012208 -0.000020 0.000000 0.000003 21 C -0.000168 -0.006489 0.319098 -0.010648 -0.000250 0.000013 22 C 0.002950 -0.042418 -0.052919 -0.000105 -0.000003 0.000000 23 C -0.038923 0.347358 0.007238 -0.000929 0.000013 -0.000000 24 C 0.358080 -0.045858 -0.000182 0.000640 -0.000000 -0.000000 25 C -0.042737 0.004904 -0.000026 -0.000008 0.000000 0.000000 26 C 0.004676 0.000479 0.000791 0.000002 0.000000 -0.000000 27 C 0.000818 0.005619 -0.014377 -0.000065 0.000000 0.000000 28 H 0.000017 -0.000192 0.010578 0.000000 -0.000000 0.000000 29 H -0.000193 0.000017 -0.000022 0.000000 -0.000000 0.000000 30 H -0.005362 -0.000190 -0.000000 -0.000000 -0.000000 -0.000000 31 H 0.595887 -0.006053 0.000003 -0.000013 0.000000 -0.000000 32 H -0.006053 0.595189 -0.000092 0.009608 -0.000022 0.000000 33 H 0.000003 -0.000092 0.623838 0.000039 0.000003 0.000000 34 H -0.000013 0.009608 0.000039 0.603765 -0.006298 -0.000222 35 H 0.000000 -0.000022 0.000003 -0.006298 0.593636 -0.004068 36 H -0.000000 0.000000 0.000000 -0.000222 -0.004068 0.593636 Mulliken charges: 1 1 C -0.135563 2 C -0.135563 3 C -0.174781 4 C 0.141487 5 C 0.141487 6 C -0.174781 7 H 0.133803 8 C -0.345655 9 C 0.226828 10 C -0.192842 11 C -0.128153 12 C -0.130357 13 C -0.126612 14 C -0.201989 15 H 0.129692 16 H 0.131217 17 H 0.131347 18 H 0.131011 19 H 0.142480 20 H 0.137227 21 C -0.345655 22 C 0.226828 23 C -0.192842 24 C -0.128153 25 C -0.130357 26 C -0.126612 27 C -0.201989 28 H 0.129692 29 H 0.131217 30 H 0.131347 31 H 0.131011 32 H 0.142480 33 H 0.137227 34 H 0.133803 35 H 0.130859 36 H 0.130859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004704 2 C -0.004704 3 C -0.040978 4 C 0.141487 5 C 0.141487 6 C -0.040978 8 C -0.208428 9 C 0.226828 10 C -0.050362 11 C 0.002858 12 C 0.000990 13 C 0.004605 14 C -0.072297 21 C -0.208428 22 C 0.226828 23 C -0.050362 24 C 0.002858 25 C 0.000990 26 C 0.004605 27 C -0.072297 APT charges: 1 1 C 0.064155 2 C 0.064155 3 C -0.077186 4 C 0.008786 5 C 0.008786 6 C -0.077186 7 H 0.034916 8 C -0.016607 9 C 0.207895 10 C -0.069620 11 C -0.022855 12 C -0.119478 13 C 0.059450 14 C -0.156870 15 H 0.028731 16 H 0.006957 17 H 0.006958 18 H -0.000300 19 H 0.039818 20 H 0.001902 21 C -0.016607 22 C 0.207895 23 C -0.069620 24 C -0.022855 25 C -0.119477 26 C 0.059450 27 C -0.156870 28 H 0.028731 29 H 0.006957 30 H 0.006958 31 H -0.000300 32 H 0.039818 33 H 0.001902 34 H 0.034916 35 H 0.003348 36 H 0.003348 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.067504 2 C 0.067503 3 C -0.042270 4 C 0.008786 5 C 0.008786 6 C -0.042270 8 C -0.014705 9 C 0.207895 10 C -0.029802 11 C -0.023155 12 C -0.112520 13 C 0.066407 14 C -0.128139 21 C -0.014705 22 C 0.207895 23 C -0.029802 24 C -0.023155 25 C -0.112520 26 C 0.066407 27 C -0.128139 Electronic spatial extent (au): = 7960.8722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0862 Tot= 0.0862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.4454 YY= -98.9978 ZZ= -100.7695 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3745 YY= 9.0731 ZZ= 7.3014 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 3.0820 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1415 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.6137 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -129.2161 YYYY= -7538.6065 ZZZZ= -2214.8350 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1580.3261 XXZZ= -472.8914 YYZZ= -1638.3385 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.284418525086D+03 E-N=-4.354733393974D+03 KE= 7.641219392774D+02 Symmetry A1 KE= 3.734961615676D+02 Symmetry A2 KE= 1.100356975867D+01 Symmetry B1 KE= 1.029334150169D+01 Symmetry B2 KE= 3.693288664494D+02 Exact polarizability: 63.942 0.000 515.071 -0.000 0.000 274.615 Approx polarizability: 102.074 0.000 842.688 0.000 -0.000 489.931 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 --- -152.6307 -92.9536 -70.6276 -2.0271 0.0005 0.0006 Low frequencies --- 0.0011 0.8935 1.2626 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4871134 10.7467041 2.1237658 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 A2 B1 A2 Frequencies -- -152.6306 -92.9533 -70.6276 Red. masses -- 2.7544 3.2502 3.3749 Frc consts -- 0.0378 0.0165 0.0099 IR Inten -- 0.0000 0.0811 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 0.00 -0.09 0.00 -0.00 -0.01 -0.00 0.00 2 6 0.12 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 3 6 0.20 -0.00 0.00 -0.09 0.00 0.00 0.02 -0.00 0.00 4 6 0.03 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 5 6 -0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.00 6 6 -0.20 0.00 0.00 -0.09 0.00 -0.00 -0.02 0.00 0.00 7 1 -0.43 0.00 0.00 -0.23 0.00 -0.00 0.02 0.00 0.00 8 6 0.11 -0.00 0.00 0.04 -0.00 -0.00 0.13 -0.00 0.00 9 6 0.05 -0.00 -0.00 0.05 -0.00 -0.00 0.06 -0.00 0.00 10 6 0.08 -0.00 -0.00 0.20 -0.00 -0.00 -0.12 -0.00 -0.00 11 6 0.03 -0.00 -0.00 0.15 -0.00 0.00 -0.15 -0.00 -0.00 12 6 -0.03 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 -0.00 -0.00 13 6 -0.04 -0.00 -0.00 -0.12 0.00 0.00 0.13 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.18 -0.00 -0.00 15 1 -0.02 -0.00 -0.00 -0.18 0.00 -0.00 0.31 -0.00 0.00 16 1 -0.07 -0.00 -0.00 -0.22 0.00 0.00 0.23 -0.00 -0.00 17 1 -0.06 -0.00 -0.00 -0.05 -0.00 0.00 -0.05 -0.00 -0.00 18 1 0.07 -0.00 -0.00 0.26 -0.00 0.00 -0.28 -0.00 -0.00 19 1 0.23 -0.00 -0.00 0.42 -0.00 -0.00 -0.27 0.00 -0.00 20 1 0.34 -0.00 0.00 0.05 -0.00 -0.00 0.31 -0.00 0.00 21 6 -0.11 0.00 0.00 0.04 -0.00 0.00 -0.13 0.00 0.00 22 6 -0.05 0.00 -0.00 0.05 -0.00 0.00 -0.06 0.00 0.00 23 6 -0.08 0.00 -0.00 0.20 -0.00 0.00 0.12 0.00 -0.00 24 6 -0.03 0.00 -0.00 0.15 -0.00 -0.00 0.15 0.00 -0.00 25 6 0.03 0.00 -0.00 -0.02 -0.00 -0.00 0.02 0.00 -0.00 26 6 0.04 0.00 -0.00 -0.12 0.00 -0.00 -0.13 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.18 0.00 -0.00 28 1 0.02 0.00 -0.00 -0.18 0.00 0.00 -0.31 0.00 0.00 29 1 0.07 0.00 -0.00 -0.22 0.00 -0.00 -0.23 0.00 -0.00 30 1 0.06 0.00 -0.00 -0.05 -0.00 -0.00 0.05 0.00 -0.00 31 1 -0.07 0.00 -0.00 0.26 -0.00 -0.00 0.28 0.00 -0.00 32 1 -0.23 0.00 -0.00 0.42 -0.00 0.00 0.27 -0.00 -0.00 33 1 -0.34 0.00 0.00 0.05 -0.00 0.00 -0.31 0.00 0.00 34 1 0.43 -0.00 0.00 -0.23 0.00 0.00 -0.02 -0.00 0.00 35 1 0.23 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 36 1 -0.23 -0.00 0.00 -0.14 0.00 -0.00 0.01 -0.00 0.00 4 5 6 B1 A2 A1 Frequencies -- 46.8006 69.7560 73.5833 Red. masses -- 4.5434 4.1531 5.3754 Frc consts -- 0.0059 0.0119 0.0171 IR Inten -- 0.3045 0.0000 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.00 0.09 -0.00 -0.00 -0.00 -0.00 -0.11 2 6 -0.11 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 -0.11 3 6 0.01 0.00 0.00 -0.16 0.00 -0.00 0.00 0.01 -0.11 4 6 0.14 -0.00 0.00 -0.08 -0.00 -0.00 0.00 0.00 -0.12 5 6 0.14 -0.00 -0.00 0.08 0.00 -0.00 -0.00 -0.00 -0.12 6 6 0.01 0.00 -0.00 0.16 -0.00 -0.00 -0.00 -0.01 -0.11 7 1 0.02 0.00 -0.00 0.32 -0.00 -0.00 -0.00 -0.01 -0.10 8 6 0.21 -0.00 -0.00 0.17 0.00 -0.00 -0.00 0.03 -0.10 9 6 0.11 -0.00 0.00 0.13 0.00 -0.00 -0.00 0.06 -0.02 10 6 0.00 -0.00 0.00 0.13 0.00 0.00 -0.00 0.01 0.05 11 6 -0.15 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.05 0.14 12 6 -0.20 0.00 0.00 -0.15 0.00 0.00 0.00 0.14 0.16 13 6 -0.07 0.00 0.00 -0.13 0.00 0.00 0.00 0.20 0.09 14 6 0.08 0.00 0.00 0.02 0.00 -0.00 0.00 0.16 -0.00 15 1 0.17 0.00 -0.00 0.02 0.00 -0.00 0.00 0.21 -0.06 16 1 -0.09 0.00 0.00 -0.23 0.00 0.00 0.00 0.27 0.10 17 1 -0.32 0.00 0.00 -0.27 0.00 0.00 0.00 0.17 0.23 18 1 -0.24 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.21 19 1 0.04 -0.00 0.00 0.22 -0.00 0.00 -0.00 -0.05 0.04 20 1 0.31 -0.00 -0.00 0.22 0.00 -0.00 -0.00 0.06 -0.13 21 6 0.21 -0.00 0.00 -0.17 -0.00 -0.00 0.00 -0.03 -0.10 22 6 0.11 -0.00 -0.00 -0.13 -0.00 -0.00 0.00 -0.06 -0.02 23 6 0.00 -0.00 -0.00 -0.13 -0.00 0.00 0.00 -0.01 0.05 24 6 -0.15 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.05 0.14 25 6 -0.20 -0.00 -0.00 0.15 -0.00 0.00 -0.00 -0.14 0.16 26 6 -0.07 0.00 -0.00 0.13 -0.00 0.00 -0.00 -0.20 0.09 27 6 0.08 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.16 -0.00 28 1 0.17 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.21 -0.06 29 1 -0.09 0.00 -0.00 0.23 -0.00 0.00 -0.00 -0.27 0.10 30 1 -0.32 -0.00 -0.00 0.27 -0.00 0.00 -0.00 -0.17 0.23 31 1 -0.24 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.21 32 1 0.04 -0.00 -0.00 -0.22 0.00 0.00 0.00 0.05 0.04 33 1 0.31 -0.00 0.00 -0.22 -0.00 -0.00 0.00 -0.06 -0.13 34 1 0.02 0.00 0.00 -0.32 0.00 -0.00 0.00 0.01 -0.10 35 1 -0.20 0.00 0.00 -0.18 -0.00 -0.00 0.00 -0.00 -0.11 36 1 -0.20 0.00 -0.00 0.18 0.00 -0.00 -0.00 0.00 -0.11 7 8 9 B2 B1 A1 Frequencies -- 169.2306 181.5851 209.2274 Red. masses -- 4.6277 3.9985 5.7825 Frc consts -- 0.0781 0.0777 0.1491 IR Inten -- 0.6601 0.0569 0.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 -0.07 0.18 -0.00 0.00 -0.00 0.00 0.04 2 6 0.00 0.19 0.07 0.18 -0.00 -0.00 0.00 -0.00 0.04 3 6 -0.00 0.08 0.13 -0.13 -0.00 -0.00 -0.00 -0.01 0.04 4 6 -0.00 -0.03 0.08 -0.17 0.00 -0.00 -0.00 -0.02 0.03 5 6 -0.00 -0.03 -0.08 -0.17 0.00 0.00 0.00 0.02 0.03 6 6 -0.00 0.08 -0.13 -0.13 -0.00 0.00 0.00 0.01 0.04 7 1 -0.00 0.07 -0.20 -0.33 -0.00 0.00 -0.00 0.01 0.02 8 6 -0.00 -0.09 -0.12 -0.06 0.00 0.00 0.00 0.11 0.07 9 6 0.00 -0.07 -0.08 0.08 0.00 0.00 0.00 0.15 0.07 10 6 0.00 -0.13 -0.01 0.09 0.00 0.00 0.00 0.24 -0.01 11 6 -0.00 -0.09 0.10 -0.05 0.00 -0.00 -0.00 0.21 -0.12 12 6 -0.00 0.01 0.12 -0.12 -0.00 -0.00 -0.00 0.13 -0.13 13 6 0.00 0.07 0.04 0.04 -0.00 -0.00 -0.00 0.06 -0.04 14 6 0.00 0.03 -0.06 0.14 -0.00 0.00 0.00 0.10 0.06 15 1 0.00 0.08 -0.13 0.22 -0.00 0.00 0.00 0.06 0.10 16 1 0.00 0.16 0.05 0.06 -0.00 -0.00 0.00 -0.03 -0.06 17 1 -0.00 0.04 0.19 -0.26 -0.00 -0.00 -0.00 0.10 -0.20 18 1 -0.00 -0.15 0.17 -0.11 0.00 -0.00 -0.00 0.26 -0.17 19 1 0.00 -0.17 -0.02 0.19 0.00 0.00 0.00 0.31 0.00 20 1 0.00 -0.09 -0.11 -0.06 0.00 0.00 0.00 0.13 0.05 21 6 -0.00 -0.09 0.12 -0.06 0.00 -0.00 -0.00 -0.11 0.07 22 6 0.00 -0.07 0.08 0.08 0.00 -0.00 -0.00 -0.15 0.07 23 6 0.00 -0.13 0.01 0.09 0.00 -0.00 -0.00 -0.24 -0.01 24 6 -0.00 -0.09 -0.10 -0.05 0.00 0.00 0.00 -0.21 -0.12 25 6 -0.00 0.01 -0.12 -0.12 -0.00 0.00 0.00 -0.13 -0.13 26 6 0.00 0.07 -0.04 0.04 -0.00 0.00 0.00 -0.06 -0.04 27 6 0.00 0.03 0.06 0.14 -0.00 -0.00 -0.00 -0.10 0.06 28 1 0.00 0.08 0.13 0.22 -0.00 -0.00 -0.00 -0.06 0.10 29 1 0.00 0.16 -0.05 0.06 -0.00 0.00 -0.00 0.03 -0.06 30 1 -0.00 0.04 -0.19 -0.26 -0.00 0.00 0.00 -0.10 -0.20 31 1 -0.00 -0.15 -0.17 -0.11 0.00 0.00 0.00 -0.26 -0.17 32 1 0.00 -0.17 0.02 0.19 0.00 -0.00 -0.00 -0.31 0.00 33 1 0.00 -0.09 0.11 -0.06 0.00 -0.00 -0.00 -0.13 0.05 34 1 -0.00 0.07 0.20 -0.33 -0.00 -0.00 0.00 -0.01 0.02 35 1 0.00 0.28 0.12 0.29 -0.00 -0.00 -0.00 0.00 0.04 36 1 0.00 0.28 -0.12 0.29 -0.00 0.00 0.00 -0.00 0.04 10 11 12 A2 B2 B1 Frequencies -- 232.2754 254.2529 290.4807 Red. masses -- 2.8836 4.9553 3.0313 Frc consts -- 0.0917 0.1887 0.1507 IR Inten -- 0.0000 5.5067 0.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 0.00 0.20 -0.02 0.12 -0.00 -0.00 2 6 -0.03 0.00 0.00 0.00 0.20 0.02 0.12 -0.00 0.00 3 6 -0.02 -0.00 0.00 -0.00 0.09 0.06 -0.15 -0.00 0.00 4 6 -0.03 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.00 0.00 5 6 0.03 -0.00 0.00 0.00 -0.04 0.01 0.01 -0.00 -0.00 6 6 0.02 0.00 0.00 -0.00 0.09 -0.06 -0.15 -0.00 -0.00 7 1 0.12 0.00 -0.00 -0.00 0.09 -0.20 -0.38 -0.00 0.00 8 6 0.16 -0.00 0.00 0.00 -0.01 0.07 0.17 -0.00 -0.00 9 6 -0.06 -0.00 -0.00 -0.00 0.00 0.17 -0.02 0.00 -0.00 10 6 -0.12 -0.00 -0.00 -0.00 0.06 0.12 -0.10 0.00 -0.00 11 6 0.03 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 12 6 0.13 0.00 0.00 0.00 -0.09 -0.01 0.09 0.00 -0.00 13 6 -0.05 0.00 -0.00 -0.00 -0.15 0.07 -0.02 0.00 -0.00 14 6 -0.14 0.00 -0.00 -0.00 -0.09 0.17 -0.09 0.00 -0.00 15 1 -0.21 0.00 -0.00 -0.00 -0.14 0.24 -0.13 0.00 -0.00 16 1 -0.07 0.00 -0.00 -0.00 -0.23 0.06 -0.01 0.00 -0.00 17 1 0.29 0.00 0.00 0.00 -0.12 -0.08 0.22 0.00 -0.00 18 1 0.08 -0.00 0.00 0.00 0.07 -0.06 -0.01 0.00 -0.00 19 1 -0.21 -0.00 -0.00 -0.00 0.16 0.13 -0.09 0.00 -0.00 20 1 0.46 -0.00 -0.00 0.00 0.05 0.03 0.41 -0.00 -0.00 21 6 -0.16 0.00 0.00 0.00 -0.01 -0.07 0.17 -0.00 0.00 22 6 0.06 0.00 -0.00 -0.00 0.00 -0.17 -0.02 0.00 0.00 23 6 0.12 0.00 -0.00 -0.00 0.06 -0.12 -0.10 0.00 0.00 24 6 -0.03 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 25 6 -0.13 -0.00 0.00 0.00 -0.09 0.01 0.09 0.00 0.00 26 6 0.05 -0.00 -0.00 -0.00 -0.15 -0.07 -0.02 0.00 0.00 27 6 0.14 -0.00 -0.00 -0.00 -0.09 -0.17 -0.09 0.00 0.00 28 1 0.21 -0.00 -0.00 -0.00 -0.14 -0.24 -0.13 0.00 0.00 29 1 0.07 -0.00 -0.00 -0.00 -0.23 -0.06 -0.01 0.00 0.00 30 1 -0.29 -0.00 0.00 0.00 -0.12 0.08 0.22 0.00 0.00 31 1 -0.08 0.00 0.00 0.00 0.07 0.06 -0.01 0.00 0.00 32 1 0.21 0.00 -0.00 -0.00 0.16 -0.13 -0.09 0.00 0.00 33 1 -0.46 0.00 -0.00 0.00 0.05 -0.03 0.41 -0.00 0.00 34 1 -0.12 -0.00 -0.00 -0.00 0.09 0.20 -0.38 -0.00 -0.00 35 1 -0.09 -0.00 0.00 0.00 0.25 0.04 0.16 -0.00 0.00 36 1 0.09 0.00 0.00 0.00 0.25 -0.04 0.16 -0.00 -0.00 13 14 15 A1 B2 B1 Frequencies -- 324.5874 351.5816 393.3501 Red. masses -- 5.2743 5.9153 2.5904 Frc consts -- 0.3274 0.4308 0.2361 IR Inten -- 0.3641 8.3804 0.2857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.05 0.11 0.01 -0.00 -0.00 2 6 -0.00 -0.00 0.18 0.00 0.05 -0.11 0.01 -0.00 0.00 3 6 0.00 0.01 0.17 -0.00 0.17 -0.18 0.00 -0.00 0.00 4 6 0.00 -0.03 0.11 0.00 0.23 -0.11 0.09 -0.00 0.00 5 6 -0.00 0.03 0.11 0.00 0.23 0.11 0.09 -0.00 -0.00 6 6 -0.00 -0.01 0.17 -0.00 0.17 0.18 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.19 -0.00 0.17 0.30 -0.25 -0.00 -0.00 8 6 -0.00 -0.00 0.04 0.00 0.09 0.06 -0.03 -0.00 -0.00 9 6 -0.00 -0.02 -0.16 -0.00 -0.02 -0.06 -0.05 0.00 0.00 10 6 0.00 -0.06 -0.13 0.00 -0.11 0.02 0.10 0.00 0.00 11 6 -0.00 -0.02 -0.01 -0.00 -0.11 0.08 -0.13 0.00 -0.00 12 6 -0.00 0.10 0.02 0.00 -0.12 0.08 -0.01 0.00 -0.00 13 6 0.00 0.15 -0.06 0.00 -0.07 0.00 0.15 0.00 0.00 14 6 -0.00 0.08 -0.17 -0.00 -0.08 -0.05 -0.12 0.00 0.00 15 1 0.00 0.14 -0.25 -0.00 -0.09 -0.04 -0.22 0.00 0.00 16 1 0.00 0.24 -0.05 0.00 0.01 0.02 0.33 -0.00 0.00 17 1 -0.00 0.13 0.09 0.00 -0.10 0.11 0.01 0.00 -0.00 18 1 -0.00 -0.09 0.08 -0.00 -0.12 0.08 -0.21 0.00 -0.00 19 1 0.00 -0.17 -0.14 0.00 -0.20 0.00 0.37 0.00 0.00 20 1 -0.00 -0.08 0.09 0.00 -0.04 0.15 -0.10 0.00 -0.00 21 6 0.00 0.00 0.04 0.00 0.09 -0.06 -0.03 -0.00 0.00 22 6 0.00 0.02 -0.16 -0.00 -0.02 0.06 -0.05 0.00 -0.00 23 6 -0.00 0.06 -0.13 0.00 -0.11 -0.02 0.10 0.00 -0.00 24 6 0.00 0.02 -0.01 -0.00 -0.11 -0.08 -0.13 0.00 0.00 25 6 0.00 -0.10 0.02 0.00 -0.12 -0.08 -0.01 0.00 0.00 26 6 -0.00 -0.15 -0.06 0.00 -0.07 -0.00 0.15 0.00 -0.00 27 6 0.00 -0.08 -0.17 -0.00 -0.08 0.05 -0.12 0.00 -0.00 28 1 -0.00 -0.14 -0.25 -0.00 -0.09 0.04 -0.22 0.00 -0.00 29 1 -0.00 -0.24 -0.05 0.00 0.01 -0.02 0.33 -0.00 -0.00 30 1 0.00 -0.13 0.09 0.00 -0.10 -0.11 0.01 0.00 0.00 31 1 0.00 0.09 0.08 -0.00 -0.12 -0.08 -0.21 0.00 0.00 32 1 -0.00 0.17 -0.14 0.00 -0.20 -0.00 0.37 0.00 -0.00 33 1 -0.00 0.08 0.09 0.00 -0.04 -0.15 -0.10 0.00 0.00 34 1 -0.00 0.00 0.19 -0.00 0.17 -0.30 -0.25 -0.00 0.00 35 1 -0.00 -0.01 0.18 -0.00 -0.09 -0.19 -0.13 0.00 0.00 36 1 0.00 0.01 0.18 -0.00 -0.09 0.19 -0.13 0.00 -0.00 16 17 18 A2 A2 B1 Frequencies -- 403.4304 448.8167 456.8286 Red. masses -- 2.9031 2.6067 2.5667 Frc consts -- 0.2784 0.3094 0.3156 IR Inten -- 0.0000 0.0000 1.2998 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.17 -0.00 -0.00 0.04 -0.00 -0.00 2 6 -0.02 0.00 0.00 -0.17 0.00 -0.00 0.04 -0.00 0.00 3 6 0.04 -0.00 0.00 0.09 -0.00 -0.00 -0.05 -0.00 0.00 4 6 0.05 -0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 5 6 -0.05 0.00 0.00 -0.14 -0.00 0.00 0.17 0.00 -0.00 6 6 -0.04 0.00 0.00 -0.09 0.00 -0.00 -0.05 -0.00 -0.00 7 1 0.04 0.00 -0.00 0.03 0.00 -0.00 -0.48 -0.00 -0.00 8 6 -0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.06 0.00 -0.00 9 6 0.01 -0.00 -0.00 -0.08 -0.00 0.00 -0.11 0.00 0.00 10 6 -0.11 -0.00 -0.00 0.04 0.00 0.00 -0.06 0.00 0.00 11 6 0.16 0.00 -0.00 0.01 0.00 -0.00 0.09 -0.00 0.00 12 6 -0.02 0.00 -0.00 -0.05 0.00 -0.00 -0.07 -0.00 0.00 13 6 -0.14 0.00 -0.00 0.06 0.00 0.00 -0.01 -0.00 0.00 14 6 0.15 0.00 -0.00 -0.01 0.00 0.00 0.08 -0.00 0.00 15 1 0.31 0.00 -0.00 0.02 0.00 0.00 0.25 -0.00 0.00 16 1 -0.31 0.00 0.00 0.15 -0.00 0.00 0.04 -0.00 0.00 17 1 -0.07 0.00 0.00 -0.09 0.00 -0.00 -0.11 -0.00 0.00 18 1 0.29 -0.00 0.00 0.07 -0.00 0.00 0.25 0.00 0.00 19 1 -0.35 0.00 -0.00 0.18 0.00 0.00 0.02 0.00 0.00 20 1 0.04 -0.00 0.00 0.34 0.00 -0.00 -0.12 0.00 -0.00 21 6 0.03 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 22 6 -0.01 0.00 -0.00 0.08 0.00 0.00 -0.11 0.00 -0.00 23 6 0.11 0.00 -0.00 -0.04 -0.00 0.00 -0.06 0.00 -0.00 24 6 -0.16 -0.00 -0.00 -0.01 -0.00 -0.00 0.09 0.00 -0.00 25 6 0.02 -0.00 -0.00 0.05 -0.00 -0.00 -0.07 -0.00 -0.00 26 6 0.14 -0.00 -0.00 -0.06 -0.00 0.00 -0.01 -0.00 -0.00 27 6 -0.15 -0.00 -0.00 0.01 -0.00 0.00 0.08 -0.00 -0.00 28 1 -0.31 -0.00 -0.00 -0.02 -0.00 0.00 0.25 -0.00 -0.00 29 1 0.31 -0.00 0.00 -0.15 0.00 0.00 0.04 -0.00 -0.00 30 1 0.07 -0.00 0.00 0.09 -0.00 -0.00 -0.11 -0.00 -0.00 31 1 -0.29 0.00 0.00 -0.07 0.00 0.00 0.25 0.00 -0.00 32 1 0.35 -0.00 -0.00 -0.18 -0.00 0.00 0.02 0.00 -0.00 33 1 -0.04 0.00 0.00 -0.34 -0.00 -0.00 -0.12 0.00 0.00 34 1 -0.04 -0.00 -0.00 -0.03 -0.00 -0.00 -0.48 -0.00 0.00 35 1 -0.08 0.00 0.00 -0.49 0.00 -0.00 -0.20 0.00 0.00 36 1 0.08 -0.00 0.00 0.49 -0.00 -0.00 -0.20 0.00 -0.00 19 20 21 A2 B1 B2 Frequencies -- 515.0100 526.5810 564.8841 Red. masses -- 3.1907 2.2632 6.8180 Frc consts -- 0.4986 0.3698 1.2818 IR Inten -- 0.0000 26.4449 0.1040 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.14 0.17 2 6 -0.08 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.14 -0.17 3 6 0.08 0.00 0.00 -0.01 -0.00 0.00 0.00 0.03 -0.13 4 6 0.10 -0.00 -0.00 0.07 0.00 0.00 0.00 -0.16 -0.16 5 6 -0.10 0.00 -0.00 0.07 0.00 -0.00 0.00 -0.16 0.16 6 6 -0.08 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.03 0.13 7 1 -0.02 -0.00 0.00 -0.33 -0.00 0.00 -0.00 0.04 -0.11 8 6 -0.05 0.00 -0.00 -0.08 0.00 -0.00 -0.00 -0.15 0.18 9 6 0.20 0.00 -0.00 0.15 0.00 0.00 0.00 -0.14 0.01 10 6 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.15 11 6 -0.10 0.00 -0.00 -0.07 -0.00 0.00 -0.00 0.03 -0.07 12 6 0.13 0.00 -0.00 0.10 -0.00 0.00 0.00 0.17 -0.03 13 6 -0.08 -0.00 0.00 -0.08 -0.00 -0.00 -0.00 0.08 0.08 14 6 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.01 0.03 15 1 -0.21 -0.00 -0.00 -0.11 -0.00 0.00 -0.00 0.10 -0.09 16 1 -0.30 0.00 0.00 -0.26 -0.00 -0.00 -0.00 0.01 0.07 17 1 0.17 -0.00 -0.00 0.14 -0.00 0.00 0.00 0.17 -0.05 18 1 -0.35 0.00 -0.00 -0.24 0.00 -0.00 -0.00 -0.07 0.06 19 1 -0.21 0.00 -0.00 -0.16 0.00 0.00 0.00 0.05 -0.14 20 1 -0.15 -0.00 0.00 -0.33 0.00 -0.00 -0.00 -0.19 0.20 21 6 0.05 -0.00 -0.00 -0.08 0.00 0.00 -0.00 -0.15 -0.18 22 6 -0.20 -0.00 -0.00 0.15 0.00 -0.00 0.00 -0.14 -0.01 23 6 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.15 24 6 0.10 -0.00 -0.00 -0.07 -0.00 -0.00 -0.00 0.03 0.07 25 6 -0.13 -0.00 -0.00 0.10 -0.00 -0.00 0.00 0.17 0.03 26 6 0.08 0.00 -0.00 -0.08 -0.00 0.00 -0.00 0.08 -0.08 27 6 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.03 28 1 0.21 0.00 -0.00 -0.11 -0.00 -0.00 -0.00 0.10 0.09 29 1 0.30 -0.00 0.00 -0.26 -0.00 0.00 -0.00 0.01 -0.07 30 1 -0.17 0.00 -0.00 0.14 -0.00 -0.00 0.00 0.17 0.05 31 1 0.35 -0.00 -0.00 -0.24 0.00 0.00 -0.00 -0.07 -0.06 32 1 0.21 -0.00 -0.00 -0.16 0.00 -0.00 0.00 0.05 0.14 33 1 0.15 0.00 0.00 -0.33 0.00 0.00 -0.00 -0.19 -0.20 34 1 0.02 0.00 0.00 -0.33 -0.00 -0.00 -0.00 0.04 0.11 35 1 -0.22 0.00 0.00 -0.19 0.00 0.00 -0.00 0.02 -0.24 36 1 0.22 -0.00 0.00 -0.19 0.00 -0.00 -0.00 0.02 0.24 22 23 24 A1 A1 B2 Frequencies -- 597.0377 626.0996 632.9769 Red. masses -- 6.7254 6.6675 6.3467 Frc consts -- 1.4124 1.5399 1.4982 IR Inten -- 7.4811 0.9118 2.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.21 -0.00 -0.00 0.08 0.00 -0.01 -0.03 2 6 -0.00 0.02 0.21 0.00 0.00 0.08 0.00 -0.01 0.03 3 6 0.00 0.28 0.02 -0.00 0.12 -0.00 0.00 -0.03 0.04 4 6 -0.00 0.04 -0.15 0.00 0.08 -0.03 -0.00 -0.01 0.01 5 6 0.00 -0.04 -0.15 -0.00 -0.08 -0.03 -0.00 -0.01 -0.01 6 6 -0.00 -0.28 0.02 -0.00 -0.12 -0.00 0.00 -0.03 -0.04 7 1 -0.00 -0.28 -0.01 0.00 -0.12 -0.06 0.00 -0.02 -0.06 8 6 0.00 0.14 -0.09 -0.00 -0.16 -0.07 -0.00 0.04 0.02 9 6 -0.00 0.14 -0.02 0.00 -0.12 0.13 -0.00 0.01 -0.11 10 6 -0.00 0.02 0.14 0.00 -0.10 0.05 -0.00 0.11 -0.17 11 6 0.00 -0.03 0.06 0.00 -0.16 -0.16 -0.00 0.23 0.12 12 6 -0.00 -0.14 0.02 -0.00 0.13 -0.13 0.00 -0.01 0.11 13 6 0.00 -0.03 -0.12 0.00 0.10 -0.04 -0.00 -0.11 0.18 14 6 0.00 0.02 -0.06 -0.00 0.16 0.18 0.00 -0.21 -0.12 15 1 0.00 -0.06 0.05 -0.00 0.19 0.14 -0.00 -0.17 -0.17 16 1 0.00 0.05 -0.11 -0.00 -0.14 -0.08 -0.00 0.06 0.20 17 1 0.00 -0.12 0.07 -0.00 0.19 0.04 0.00 -0.12 -0.16 18 1 0.00 0.07 -0.07 -0.00 -0.20 -0.12 0.00 0.19 0.17 19 1 0.00 -0.08 0.13 -0.00 0.13 0.08 0.00 -0.08 -0.18 20 1 -0.00 0.16 -0.12 0.00 -0.09 -0.11 0.00 0.02 0.04 21 6 -0.00 -0.14 -0.09 0.00 0.16 -0.07 -0.00 0.04 -0.02 22 6 0.00 -0.14 -0.02 -0.00 0.12 0.13 -0.00 0.01 0.11 23 6 0.00 -0.02 0.14 -0.00 0.10 0.05 -0.00 0.11 0.17 24 6 -0.00 0.03 0.06 -0.00 0.16 -0.16 -0.00 0.23 -0.12 25 6 0.00 0.14 0.02 0.00 -0.13 -0.13 0.00 -0.01 -0.11 26 6 -0.00 0.03 -0.12 -0.00 -0.10 -0.04 -0.00 -0.11 -0.18 27 6 -0.00 -0.02 -0.06 0.00 -0.16 0.18 0.00 -0.21 0.12 28 1 -0.00 0.06 0.05 0.00 -0.19 0.14 -0.00 -0.17 0.17 29 1 -0.00 -0.05 -0.11 0.00 0.14 -0.08 -0.00 0.06 -0.20 30 1 -0.00 0.12 0.07 0.00 -0.19 0.04 0.00 -0.12 0.16 31 1 -0.00 -0.07 -0.07 0.00 0.20 -0.12 0.00 0.19 -0.17 32 1 -0.00 0.08 0.13 0.00 -0.13 0.08 0.00 -0.08 0.18 33 1 0.00 -0.16 -0.12 -0.00 0.09 -0.11 0.00 0.02 -0.04 34 1 0.00 0.28 -0.01 -0.00 0.12 -0.06 0.00 -0.02 0.06 35 1 -0.00 -0.20 0.08 0.00 -0.09 0.03 -0.00 0.03 0.05 36 1 0.00 0.20 0.08 -0.00 0.09 0.03 -0.00 0.03 -0.05 25 26 27 A1 B2 A2 Frequencies -- 641.9178 675.7021 677.0407 Red. masses -- 6.4401 5.7920 1.6052 Frc consts -- 1.5635 1.5581 0.4335 IR Inten -- 0.1042 60.0150 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.11 -0.00 0.10 0.05 0.07 0.00 -0.00 2 6 -0.00 0.01 0.11 0.00 0.10 -0.05 -0.07 0.00 -0.00 3 6 0.00 0.20 -0.02 0.00 -0.11 0.03 -0.01 -0.00 0.00 4 6 -0.00 0.09 -0.07 -0.00 -0.18 -0.06 -0.05 -0.00 -0.00 5 6 0.00 -0.09 -0.07 -0.00 -0.18 0.06 0.05 0.00 0.00 6 6 -0.00 -0.20 -0.02 0.00 -0.11 -0.03 0.01 0.00 0.00 7 1 -0.00 -0.19 -0.12 0.00 -0.11 -0.27 -0.29 0.00 0.00 8 6 0.00 -0.10 -0.07 -0.00 0.12 0.20 0.01 -0.00 0.00 9 6 0.00 -0.10 -0.03 -0.00 0.12 -0.05 -0.04 -0.00 0.00 10 6 -0.00 0.06 -0.18 0.00 0.01 0.07 -0.01 -0.00 -0.00 11 6 0.00 0.17 0.01 -0.00 -0.03 0.07 -0.08 -0.00 -0.00 12 6 -0.00 0.11 0.02 0.00 -0.12 0.05 0.05 0.00 -0.00 13 6 0.00 -0.07 0.23 -0.00 0.03 -0.17 -0.08 0.00 0.00 14 6 -0.00 -0.14 0.02 0.00 0.02 -0.16 0.05 0.00 0.00 15 1 -0.00 -0.05 -0.09 0.00 -0.04 -0.08 0.29 0.00 0.00 16 1 0.00 -0.09 0.22 0.00 0.21 -0.15 0.07 -0.00 0.00 17 1 -0.00 0.02 -0.21 0.00 -0.08 0.15 0.34 0.00 -0.00 18 1 0.00 0.08 0.13 0.00 0.05 -0.02 0.14 -0.00 -0.00 19 1 -0.00 0.02 -0.18 0.00 -0.10 0.06 0.40 0.00 -0.00 20 1 -0.00 -0.07 -0.08 0.00 0.16 0.17 -0.09 -0.00 0.00 21 6 -0.00 0.10 -0.07 -0.00 0.12 -0.20 -0.01 0.00 -0.00 22 6 -0.00 0.10 -0.03 -0.00 0.12 0.05 0.04 0.00 0.00 23 6 0.00 -0.06 -0.18 0.00 0.01 -0.07 0.01 0.00 -0.00 24 6 -0.00 -0.17 0.01 -0.00 -0.03 -0.07 0.08 0.00 -0.00 25 6 0.00 -0.11 0.02 0.00 -0.12 -0.05 -0.05 -0.00 -0.00 26 6 -0.00 0.07 0.23 -0.00 0.03 0.17 0.08 -0.00 0.00 27 6 0.00 0.14 0.02 0.00 0.02 0.16 -0.05 -0.00 0.00 28 1 0.00 0.05 -0.09 0.00 -0.04 0.08 -0.29 -0.00 0.00 29 1 -0.00 0.09 0.22 0.00 0.21 0.15 -0.07 0.00 0.00 30 1 0.00 -0.02 -0.21 0.00 -0.08 -0.15 -0.34 -0.00 -0.00 31 1 -0.00 -0.08 0.13 0.00 0.05 0.02 -0.14 0.00 -0.00 32 1 0.00 -0.02 -0.18 0.00 -0.10 -0.06 -0.40 -0.00 -0.00 33 1 0.00 0.07 -0.08 0.00 0.16 -0.17 0.09 0.00 -0.00 34 1 0.00 0.19 -0.12 -0.00 -0.11 0.27 0.29 -0.00 0.00 35 1 -0.00 -0.15 0.02 -0.00 0.14 -0.02 -0.01 0.00 0.00 36 1 0.00 0.15 0.02 -0.00 0.14 0.02 0.01 -0.00 0.00 28 29 30 B1 A2 B1 Frequencies -- 683.5394 711.4100 727.8770 Red. masses -- 1.6285 2.4533 2.3769 Frc consts -- 0.4483 0.7316 0.7420 IR Inten -- 36.2203 0.0000 14.6829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.14 -0.00 0.00 -0.02 -0.00 -0.00 2 6 -0.01 -0.00 0.00 0.14 0.00 0.00 -0.02 -0.00 0.00 3 6 0.06 0.00 -0.00 -0.06 0.00 -0.00 -0.13 0.00 0.00 4 6 -0.05 0.00 0.00 0.13 0.00 0.00 0.11 0.00 0.00 5 6 -0.05 0.00 -0.00 -0.13 -0.00 0.00 0.11 0.00 -0.00 6 6 0.06 0.00 0.00 0.06 -0.00 -0.00 -0.13 0.00 -0.00 7 1 -0.09 0.00 0.00 0.49 -0.00 -0.00 0.41 0.00 0.00 8 6 0.02 -0.00 -0.00 -0.04 0.00 0.00 -0.05 -0.00 -0.00 9 6 -0.05 -0.00 0.00 -0.06 0.00 -0.00 -0.09 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.07 0.00 0.00 0.10 -0.00 -0.00 11 6 -0.08 0.00 -0.00 -0.07 0.00 0.00 -0.05 0.00 -0.00 12 6 0.05 0.00 -0.00 0.05 -0.00 0.00 0.06 0.00 -0.00 13 6 -0.09 -0.00 0.00 -0.06 -0.00 -0.00 -0.06 -0.00 0.00 14 6 0.05 -0.00 0.00 0.05 -0.00 -0.00 0.05 -0.00 0.00 15 1 0.31 0.00 0.00 0.15 -0.00 -0.00 0.15 0.00 0.00 16 1 0.10 -0.00 0.00 -0.01 0.00 -0.00 -0.08 -0.00 0.00 17 1 0.37 0.00 -0.00 0.17 -0.00 0.00 0.05 0.00 -0.00 18 1 0.16 -0.00 0.00 -0.03 0.00 0.00 -0.17 -0.00 -0.00 19 1 0.43 0.00 -0.00 0.14 -0.00 0.00 -0.04 0.00 -0.00 20 1 0.02 -0.00 -0.00 0.34 0.00 0.00 0.06 -0.00 -0.00 21 6 0.02 -0.00 0.00 0.04 -0.00 0.00 -0.05 -0.00 0.00 22 6 -0.05 -0.00 -0.00 0.06 -0.00 -0.00 -0.09 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.07 -0.00 0.00 0.10 -0.00 0.00 24 6 -0.08 0.00 0.00 0.07 -0.00 0.00 -0.05 0.00 0.00 25 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 26 6 -0.09 -0.00 -0.00 0.06 0.00 -0.00 -0.06 -0.00 -0.00 27 6 0.05 -0.00 -0.00 -0.05 0.00 -0.00 0.05 -0.00 -0.00 28 1 0.31 0.00 -0.00 -0.15 0.00 -0.00 0.15 0.00 -0.00 29 1 0.10 -0.00 -0.00 0.01 -0.00 -0.00 -0.08 -0.00 -0.00 30 1 0.37 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 31 1 0.16 -0.00 -0.00 0.03 -0.00 0.00 -0.17 -0.00 0.00 32 1 0.43 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 33 1 0.02 -0.00 0.00 -0.34 -0.00 0.00 0.06 -0.00 0.00 34 1 -0.09 0.00 -0.00 -0.49 0.00 -0.00 0.41 0.00 -0.00 35 1 -0.09 -0.00 0.00 0.06 -0.00 -0.00 0.45 -0.00 0.00 36 1 -0.09 -0.00 -0.00 -0.06 0.00 -0.00 0.45 -0.00 -0.00 31 32 33 A2 B1 A2 Frequencies -- 767.1894 776.4632 791.5715 Red. masses -- 1.7477 1.6650 1.8119 Frc consts -- 0.6061 0.5914 0.6689 IR Inten -- 0.0000 84.5026 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 2 6 0.03 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 3 6 0.01 -0.00 -0.00 -0.06 -0.00 0.00 0.12 0.00 -0.00 4 6 0.06 0.00 0.00 0.04 -0.00 -0.00 -0.09 0.00 0.00 5 6 -0.06 -0.00 0.00 0.04 -0.00 0.00 0.09 -0.00 0.00 6 6 -0.01 0.00 -0.00 -0.06 -0.00 -0.00 -0.12 -0.00 -0.00 7 1 0.19 0.00 -0.00 0.16 -0.00 -0.00 0.34 -0.00 -0.00 8 6 0.02 -0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 9 6 0.12 -0.00 0.00 0.11 0.00 -0.00 -0.06 -0.00 0.00 10 6 -0.06 -0.00 -0.00 -0.04 0.00 0.00 0.09 -0.00 -0.00 11 6 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.08 0.00 -0.00 -0.08 -0.00 0.00 0.01 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.00 -0.00 14 6 -0.06 0.00 0.00 -0.06 -0.00 -0.00 -0.02 -0.00 -0.00 15 1 0.10 0.00 -0.00 0.10 -0.00 -0.00 0.31 -0.00 -0.00 16 1 0.37 0.00 0.00 0.36 0.00 -0.00 0.18 0.00 -0.00 17 1 0.36 0.00 0.00 0.35 -0.00 0.00 0.06 0.00 0.00 18 1 0.35 -0.00 0.00 0.30 0.00 -0.00 -0.15 -0.00 0.00 19 1 0.07 -0.00 -0.00 0.01 -0.00 0.00 -0.28 -0.00 -0.00 20 1 -0.18 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 21 6 -0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.04 -0.00 0.00 22 6 -0.12 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 23 6 0.06 0.00 -0.00 -0.04 0.00 -0.00 -0.09 0.00 -0.00 24 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.08 -0.00 -0.00 -0.08 -0.00 -0.00 -0.01 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.00 -0.00 27 6 0.06 -0.00 0.00 -0.06 -0.00 0.00 0.02 0.00 -0.00 28 1 -0.10 -0.00 -0.00 0.10 -0.00 0.00 -0.31 0.00 -0.00 29 1 -0.37 -0.00 0.00 0.36 0.00 0.00 -0.18 -0.00 -0.00 30 1 -0.36 -0.00 0.00 0.35 -0.00 -0.00 -0.06 -0.00 0.00 31 1 -0.35 0.00 0.00 0.30 0.00 0.00 0.15 0.00 0.00 32 1 -0.07 0.00 -0.00 0.01 -0.00 -0.00 0.28 0.00 -0.00 33 1 0.18 -0.00 0.00 -0.22 0.00 -0.00 0.25 -0.00 0.00 34 1 -0.19 -0.00 -0.00 0.16 -0.00 0.00 -0.34 0.00 -0.00 35 1 -0.06 0.00 -0.00 0.21 0.00 -0.00 -0.23 -0.00 -0.00 36 1 0.06 -0.00 -0.00 0.21 0.00 0.00 0.23 0.00 -0.00 34 35 36 A1 B2 B1 Frequencies -- 795.8627 798.1676 823.9878 Red. masses -- 5.3085 5.3033 1.3316 Frc consts -- 1.9811 1.9906 0.5327 IR Inten -- 1.7381 3.2244 3.7132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.11 0.00 -0.05 -0.18 -0.02 -0.00 -0.00 2 6 -0.00 0.04 -0.11 0.00 -0.05 0.18 -0.02 -0.00 0.00 3 6 -0.00 0.19 -0.13 -0.00 -0.02 0.12 -0.01 0.00 -0.00 4 6 0.00 0.11 0.09 0.00 0.06 -0.04 0.03 0.00 -0.00 5 6 -0.00 -0.11 0.09 0.00 0.06 0.04 0.03 0.00 0.00 6 6 0.00 -0.19 -0.13 -0.00 -0.02 -0.12 -0.01 0.00 0.00 7 1 -0.00 -0.20 -0.30 0.00 -0.03 -0.06 0.06 0.00 0.00 8 6 -0.00 0.11 0.28 -0.00 0.19 0.20 -0.03 -0.00 -0.00 9 6 0.00 -0.01 0.01 0.00 -0.02 0.01 0.03 -0.00 0.00 10 6 -0.00 -0.05 -0.05 -0.00 -0.10 -0.11 -0.08 0.00 0.00 11 6 -0.00 -0.06 -0.02 -0.00 -0.13 -0.08 -0.03 0.00 -0.00 12 6 -0.00 0.04 0.01 -0.00 0.09 -0.02 0.01 0.00 -0.00 13 6 0.00 0.03 -0.01 0.00 0.00 0.10 0.04 -0.00 0.00 14 6 0.00 -0.01 -0.04 0.00 -0.02 0.05 0.05 0.00 0.00 15 1 -0.00 -0.00 -0.04 -0.00 0.02 0.02 -0.36 0.00 0.00 16 1 -0.00 0.05 -0.01 -0.00 -0.10 0.09 -0.29 -0.00 -0.00 17 1 0.00 0.06 0.08 0.00 0.10 0.03 -0.07 -0.00 -0.00 18 1 0.00 -0.12 0.04 0.00 -0.26 0.07 0.22 0.00 -0.00 19 1 0.00 -0.06 -0.06 0.00 -0.09 -0.12 0.41 0.00 0.00 20 1 0.00 0.06 0.31 0.00 0.17 0.21 0.07 -0.00 -0.00 21 6 0.00 -0.11 0.28 -0.00 0.19 -0.20 -0.03 -0.00 0.00 22 6 -0.00 0.01 0.01 0.00 -0.02 -0.01 0.03 -0.00 -0.00 23 6 0.00 0.05 -0.05 -0.00 -0.10 0.11 -0.08 0.00 -0.00 24 6 0.00 0.06 -0.02 -0.00 -0.13 0.08 -0.03 0.00 0.00 25 6 0.00 -0.04 0.01 -0.00 0.09 0.02 0.01 0.00 0.00 26 6 -0.00 -0.03 -0.01 0.00 0.00 -0.10 0.04 -0.00 -0.00 27 6 -0.00 0.01 -0.04 0.00 -0.02 -0.05 0.05 0.00 -0.00 28 1 0.00 0.00 -0.04 -0.00 0.02 -0.02 -0.36 0.00 -0.00 29 1 0.00 -0.05 -0.01 -0.00 -0.10 -0.09 -0.29 -0.00 0.00 30 1 -0.00 -0.06 0.08 0.00 0.10 -0.03 -0.07 -0.00 0.00 31 1 -0.00 0.12 0.04 0.00 -0.26 -0.07 0.22 0.00 0.00 32 1 -0.00 0.06 -0.06 0.00 -0.09 0.12 0.41 0.00 -0.00 33 1 -0.00 -0.06 0.31 0.00 0.17 -0.21 0.07 -0.00 0.00 34 1 0.00 0.20 -0.30 0.00 -0.03 0.06 0.06 0.00 -0.00 35 1 0.00 -0.06 -0.18 -0.00 0.14 0.29 0.20 -0.00 -0.00 36 1 -0.00 0.06 -0.18 -0.00 0.14 -0.29 0.20 -0.00 0.00 37 38 39 A2 A1 A2 Frequencies -- 841.1109 867.6489 872.8527 Red. masses -- 1.3822 5.5459 1.7840 Frc consts -- 0.5761 2.4598 0.8008 IR Inten -- 0.0000 0.3861 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.00 0.00 2 6 0.04 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.00 0.00 3 6 0.07 0.00 -0.00 -0.00 -0.04 0.03 0.02 -0.00 0.00 4 6 -0.06 -0.00 -0.00 0.00 -0.13 -0.10 -0.12 -0.00 -0.00 5 6 0.06 0.00 -0.00 -0.00 0.13 -0.10 0.12 0.00 -0.00 6 6 -0.07 -0.00 -0.00 0.00 0.04 0.03 -0.02 0.00 0.00 7 1 0.30 -0.00 0.00 -0.00 0.04 0.18 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.26 -0.02 -0.12 0.00 -0.00 9 6 -0.01 0.00 -0.00 -0.00 0.08 -0.03 0.02 0.00 -0.00 10 6 -0.06 -0.00 -0.00 -0.00 -0.09 -0.11 0.04 -0.00 -0.00 11 6 -0.03 -0.00 -0.00 0.00 -0.15 -0.10 -0.02 -0.00 -0.00 12 6 0.01 0.00 -0.00 0.00 0.07 -0.02 -0.06 0.00 -0.00 13 6 0.04 -0.00 0.00 -0.00 -0.05 0.17 -0.01 -0.00 0.00 14 6 0.05 -0.00 0.00 -0.00 -0.01 0.11 0.03 -0.00 0.00 15 1 -0.28 0.00 0.00 0.00 0.01 0.10 -0.25 0.00 0.00 16 1 -0.28 -0.00 0.00 -0.00 -0.23 0.16 0.10 -0.00 0.00 17 1 -0.07 0.00 -0.00 -0.00 0.06 -0.02 0.33 0.00 -0.00 18 1 0.21 -0.00 0.00 -0.00 -0.28 0.06 0.14 -0.00 0.00 19 1 0.34 -0.00 -0.00 0.00 -0.13 -0.12 -0.22 -0.00 -0.00 20 1 -0.11 0.00 0.00 -0.00 0.23 -0.01 0.47 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.26 -0.02 0.12 -0.00 -0.00 22 6 0.01 -0.00 -0.00 0.00 -0.08 -0.03 -0.02 -0.00 -0.00 23 6 0.06 0.00 -0.00 0.00 0.09 -0.11 -0.04 0.00 -0.00 24 6 0.03 0.00 -0.00 -0.00 0.15 -0.10 0.02 0.00 -0.00 25 6 -0.01 -0.00 -0.00 -0.00 -0.07 -0.02 0.06 -0.00 -0.00 26 6 -0.04 0.00 0.00 0.00 0.05 0.17 0.01 0.00 0.00 27 6 -0.05 0.00 0.00 0.00 0.01 0.11 -0.03 0.00 0.00 28 1 0.28 -0.00 0.00 -0.00 -0.01 0.10 0.25 -0.00 0.00 29 1 0.28 0.00 0.00 0.00 0.23 0.16 -0.10 0.00 0.00 30 1 0.07 -0.00 -0.00 0.00 -0.06 -0.02 -0.33 -0.00 -0.00 31 1 -0.21 0.00 0.00 0.00 0.28 0.06 -0.14 0.00 0.00 32 1 -0.34 0.00 -0.00 -0.00 0.13 -0.12 0.22 0.00 -0.00 33 1 0.11 -0.00 0.00 0.00 -0.23 -0.01 -0.47 -0.00 -0.00 34 1 -0.30 0.00 0.00 0.00 -0.04 0.18 0.00 -0.00 0.00 35 1 -0.25 -0.00 -0.00 -0.00 0.01 0.04 -0.01 0.00 0.00 36 1 0.25 0.00 -0.00 0.00 -0.01 0.04 0.01 -0.00 0.00 40 41 42 B1 A2 B1 Frequencies -- 884.1707 917.0970 920.8153 Red. masses -- 1.2920 1.6501 1.4451 Frc consts -- 0.5951 0.8177 0.7219 IR Inten -- 1.3193 0.0000 18.0477 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.03 0.00 0.00 -0.04 -0.00 -0.00 2 6 0.03 0.00 -0.00 -0.03 -0.00 0.00 -0.04 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.00 0.00 4 6 0.01 0.00 0.00 0.06 -0.00 -0.00 0.01 0.00 -0.00 5 6 0.01 0.00 -0.00 -0.06 0.00 -0.00 0.01 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.00 7 1 0.03 -0.00 0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 8 6 -0.07 0.00 -0.00 0.08 0.00 -0.00 -0.09 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.07 0.00 -0.00 0.05 -0.00 0.00 10 6 0.05 0.00 -0.00 0.06 -0.00 -0.00 -0.03 0.00 0.00 11 6 -0.02 0.00 -0.00 -0.04 -0.00 -0.00 0.04 0.00 0.00 12 6 -0.05 0.00 -0.00 -0.05 0.00 -0.00 0.02 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.04 0.00 -0.00 14 6 0.05 -0.00 0.00 0.06 0.00 0.00 -0.03 -0.00 -0.00 15 1 -0.28 0.00 -0.00 -0.29 -0.00 0.00 0.10 -0.00 -0.00 16 1 0.03 -0.00 0.00 -0.22 -0.00 0.00 0.26 0.00 -0.00 17 1 0.32 -0.00 -0.00 0.33 0.00 -0.00 -0.12 -0.00 0.00 18 1 0.15 0.00 -0.00 0.21 -0.00 0.00 -0.24 0.00 -0.00 19 1 -0.22 0.00 -0.00 -0.28 -0.00 -0.00 0.11 0.00 0.00 20 1 0.43 0.00 -0.00 -0.27 0.00 -0.00 0.44 -0.00 0.00 21 6 -0.07 0.00 0.00 -0.08 -0.00 -0.00 -0.09 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.07 -0.00 -0.00 0.05 -0.00 -0.00 23 6 0.05 -0.00 0.00 -0.06 0.00 -0.00 -0.03 0.00 -0.00 24 6 -0.02 -0.00 0.00 0.04 0.00 -0.00 0.04 0.00 -0.00 25 6 -0.05 0.00 0.00 0.05 -0.00 -0.00 0.02 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 27 6 0.05 -0.00 -0.00 -0.06 -0.00 0.00 -0.03 -0.00 0.00 28 1 -0.28 0.00 0.00 0.29 0.00 0.00 0.10 -0.00 0.00 29 1 0.03 -0.00 -0.00 0.22 0.00 0.00 0.26 0.00 0.00 30 1 0.32 -0.00 0.00 -0.33 -0.00 -0.00 -0.12 -0.00 -0.00 31 1 0.15 0.00 0.00 -0.21 0.00 0.00 -0.24 0.00 0.00 32 1 -0.22 0.00 0.00 0.28 0.00 -0.00 0.11 0.00 -0.00 33 1 0.43 0.00 0.00 0.27 -0.00 -0.00 0.44 -0.00 -0.00 34 1 0.03 -0.00 -0.00 0.02 -0.00 0.00 -0.22 0.00 -0.00 35 1 -0.22 -0.00 -0.00 0.20 -0.00 0.00 0.27 -0.00 0.00 36 1 -0.22 -0.00 0.00 -0.20 0.00 0.00 0.27 -0.00 -0.00 43 44 45 B2 B1 A2 Frequencies -- 921.9217 937.2615 955.4331 Red. masses -- 5.0959 1.3624 1.3757 Frc consts -- 2.5519 0.7051 0.7399 IR Inten -- 5.9261 4.7936 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.11 0.22 -0.06 0.00 0.00 0.03 0.00 0.00 2 6 -0.00 0.11 -0.22 -0.06 0.00 -0.00 -0.03 -0.00 0.00 3 6 0.00 -0.17 -0.03 0.06 -0.00 -0.00 0.01 -0.00 0.00 4 6 0.00 -0.02 0.12 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 5 6 0.00 -0.02 -0.12 -0.01 -0.00 -0.00 0.01 0.00 -0.00 6 6 0.00 -0.17 0.03 0.06 -0.00 0.00 -0.01 0.00 0.00 7 1 -0.00 -0.16 -0.13 -0.35 -0.00 -0.00 0.07 0.00 0.00 8 6 -0.00 0.15 -0.12 0.05 0.00 0.00 -0.03 0.00 -0.00 9 6 0.00 0.09 -0.04 -0.04 0.00 -0.00 0.03 0.00 -0.00 10 6 -0.00 -0.04 -0.06 0.03 -0.00 -0.00 0.03 -0.00 -0.00 11 6 0.00 -0.09 -0.06 0.01 -0.00 -0.00 -0.07 -0.00 -0.00 12 6 0.00 0.02 -0.01 -0.04 -0.00 0.00 0.03 -0.00 0.00 13 6 -0.00 -0.04 0.12 0.01 -0.00 0.00 0.05 -0.00 0.00 14 6 -0.00 0.01 0.06 0.04 0.00 0.00 -0.07 0.00 0.00 15 1 0.00 0.02 0.06 -0.19 -0.00 0.00 0.34 0.00 0.00 16 1 0.00 -0.16 0.11 -0.06 -0.00 0.00 -0.27 -0.00 0.00 17 1 -0.00 0.00 -0.04 0.25 -0.00 0.00 -0.19 -0.00 -0.00 18 1 -0.00 -0.16 0.02 -0.05 -0.00 0.00 0.43 -0.00 -0.00 19 1 0.00 -0.10 -0.07 -0.19 -0.00 -0.00 -0.14 -0.00 -0.00 20 1 0.00 0.27 -0.20 -0.18 0.00 0.00 0.10 0.00 -0.00 21 6 -0.00 0.15 0.12 0.05 0.00 -0.00 0.03 -0.00 -0.00 22 6 0.00 0.09 0.04 -0.04 0.00 0.00 -0.03 -0.00 -0.00 23 6 -0.00 -0.04 0.06 0.03 -0.00 0.00 -0.03 0.00 -0.00 24 6 0.00 -0.09 0.06 0.01 -0.00 0.00 0.07 0.00 -0.00 25 6 0.00 0.02 0.01 -0.04 -0.00 -0.00 -0.03 0.00 0.00 26 6 -0.00 -0.04 -0.12 0.01 -0.00 -0.00 -0.05 0.00 0.00 27 6 -0.00 0.01 -0.06 0.04 0.00 -0.00 0.07 -0.00 0.00 28 1 0.00 0.02 -0.06 -0.19 -0.00 -0.00 -0.34 -0.00 0.00 29 1 0.00 -0.16 -0.11 -0.06 0.00 -0.00 0.27 0.00 0.00 30 1 -0.00 0.00 0.04 0.25 -0.00 -0.00 0.19 0.00 -0.00 31 1 -0.00 -0.16 -0.02 -0.05 -0.00 -0.00 -0.43 0.00 -0.00 32 1 0.00 -0.10 0.07 -0.19 -0.00 0.00 0.14 0.00 -0.00 33 1 0.00 0.27 0.20 -0.18 0.00 -0.00 -0.10 -0.00 -0.00 34 1 -0.00 -0.16 0.13 -0.35 -0.00 0.00 -0.07 -0.00 0.00 35 1 0.00 0.01 -0.27 0.43 0.00 -0.00 0.19 -0.00 0.00 36 1 0.00 0.01 0.27 0.43 0.00 0.00 -0.19 0.00 0.00 46 47 48 B1 A2 B1 Frequencies -- 959.7614 971.5409 990.9208 Red. masses -- 1.3611 1.3136 1.2658 Frc consts -- 0.7387 0.7305 0.7323 IR Inten -- 3.1240 0.0000 0.6027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.09 0.00 0.00 -0.01 -0.00 0.00 2 6 -0.02 0.00 -0.00 -0.09 -0.00 0.00 -0.01 -0.00 -0.00 3 6 0.03 -0.00 -0.00 0.06 -0.00 0.00 0.01 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.03 -0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 7 1 -0.15 -0.00 -0.00 0.33 0.00 0.00 -0.05 0.00 0.00 8 6 -0.03 0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 -0.00 9 6 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 10 6 0.04 -0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 11 6 -0.07 -0.00 0.00 0.01 -0.00 -0.00 -0.05 -0.00 -0.00 12 6 0.02 -0.00 0.00 0.02 -0.00 0.00 0.06 -0.00 -0.00 13 6 0.05 -0.00 -0.00 -0.03 -0.00 0.00 -0.06 -0.00 0.00 14 6 -0.06 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 15 1 0.33 -0.00 0.00 -0.12 0.00 0.00 -0.26 0.00 -0.00 16 1 -0.29 -0.00 -0.00 0.19 -0.00 0.00 0.40 -0.00 0.00 17 1 -0.13 -0.00 0.00 -0.09 -0.00 -0.00 -0.36 -0.00 -0.00 18 1 0.41 -0.00 0.00 -0.07 -0.00 -0.00 0.32 -0.00 -0.00 19 1 -0.21 -0.00 -0.00 0.14 -0.00 -0.00 -0.14 0.00 -0.00 20 1 0.15 0.00 0.00 0.01 0.00 -0.00 -0.07 -0.00 -0.00 21 6 -0.03 0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.00 22 6 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 23 6 0.04 0.00 0.00 0.02 0.00 -0.00 0.02 -0.00 0.00 24 6 -0.07 -0.00 -0.00 -0.01 0.00 -0.00 -0.05 -0.00 0.00 25 6 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.06 -0.00 -0.00 26 6 0.05 -0.00 0.00 0.03 0.00 0.00 -0.06 -0.00 -0.00 27 6 -0.06 0.00 -0.00 -0.02 -0.00 0.00 0.04 0.00 -0.00 28 1 0.33 -0.00 -0.00 0.12 -0.00 0.00 -0.26 0.00 0.00 29 1 -0.29 0.00 0.00 -0.19 0.00 0.00 0.40 -0.00 -0.00 30 1 -0.13 -0.00 -0.00 0.09 0.00 -0.00 -0.36 -0.00 0.00 31 1 0.41 -0.00 -0.00 0.07 0.00 -0.00 0.32 -0.00 0.00 32 1 -0.21 -0.00 0.00 -0.14 0.00 -0.00 -0.14 0.00 0.00 33 1 0.15 0.00 -0.00 -0.01 -0.00 -0.00 -0.07 -0.00 0.00 34 1 -0.15 -0.00 0.00 -0.33 -0.00 0.00 -0.05 0.00 -0.00 35 1 0.12 0.00 -0.00 0.54 -0.00 0.00 0.04 -0.00 -0.00 36 1 0.12 0.00 0.00 -0.54 0.00 0.00 0.04 -0.00 0.00 49 50 51 A2 B2 A1 Frequencies -- 991.2686 1010.5262 1010.6279 Red. masses -- 1.2670 5.6172 5.5804 Frc consts -- 0.7335 3.3796 3.3581 IR Inten -- 0.0000 0.0498 0.1554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.04 -0.01 2 6 0.02 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.04 -0.01 3 6 -0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 0.01 0.01 4 6 0.01 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.02 -0.00 5 6 -0.01 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 6 6 0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.01 7 1 -0.10 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.01 0.11 8 6 0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.02 9 6 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 10 6 0.02 0.00 -0.00 0.00 -0.01 0.27 0.00 -0.01 0.26 11 6 -0.05 0.00 0.00 -0.00 -0.05 -0.06 -0.00 -0.05 -0.06 12 6 0.06 -0.00 0.00 0.00 0.21 -0.08 0.00 0.21 -0.08 13 6 -0.06 -0.00 -0.00 -0.00 0.01 0.08 -0.00 0.00 0.08 14 6 0.03 0.00 0.00 -0.00 -0.20 -0.19 0.00 -0.19 -0.19 15 1 -0.24 0.00 0.00 0.00 -0.13 -0.28 -0.00 -0.13 -0.27 16 1 0.39 0.00 -0.00 0.00 0.09 0.08 0.00 0.07 0.08 17 1 -0.35 -0.00 0.00 -0.00 0.21 -0.08 -0.00 0.21 -0.09 18 1 0.33 0.00 0.00 0.00 -0.01 -0.10 0.00 -0.01 -0.10 19 1 -0.15 0.00 -0.00 -0.00 0.17 0.29 -0.00 0.15 0.29 20 1 -0.05 -0.00 0.00 0.00 -0.03 0.02 0.00 -0.02 0.01 21 6 -0.02 0.00 0.00 -0.00 0.01 0.01 0.00 -0.02 -0.02 22 6 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 23 6 -0.02 -0.00 -0.00 0.00 -0.01 -0.27 -0.00 0.01 0.26 24 6 0.05 -0.00 0.00 -0.00 -0.05 0.06 0.00 0.05 -0.06 25 6 -0.06 0.00 0.00 0.00 0.21 0.08 -0.00 -0.21 -0.08 26 6 0.06 0.00 -0.00 -0.00 0.01 -0.08 0.00 -0.00 0.08 27 6 -0.03 -0.00 0.00 -0.00 -0.20 0.19 -0.00 0.19 -0.19 28 1 0.24 -0.00 0.00 0.00 -0.13 0.28 0.00 0.13 -0.27 29 1 -0.39 -0.00 -0.00 0.00 0.09 -0.08 -0.00 -0.07 0.08 30 1 0.35 0.00 0.00 -0.00 0.21 0.08 0.00 -0.21 -0.09 31 1 -0.33 -0.00 0.00 0.00 -0.01 0.10 -0.00 0.01 -0.10 32 1 0.15 -0.00 -0.00 -0.00 0.17 -0.29 0.00 -0.15 0.29 33 1 0.05 0.00 0.00 0.00 -0.03 -0.02 -0.00 0.02 0.01 34 1 0.10 0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 0.11 35 1 -0.11 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.08 0.01 36 1 0.11 0.00 -0.00 0.00 0.03 0.00 -0.00 -0.08 0.01 52 53 54 A1 B2 A1 Frequencies -- 1032.7643 1061.7607 1066.6081 Red. masses -- 2.3773 2.4120 2.3564 Frc consts -- 1.4939 1.6021 1.5795 IR Inten -- 5.2092 2.4358 0.1083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.18 0.09 0.00 -0.02 -0.01 -0.00 -0.06 -0.03 2 6 0.00 -0.18 0.09 0.00 -0.02 0.01 0.00 0.06 -0.03 3 6 -0.00 -0.09 -0.05 -0.00 0.05 -0.01 -0.00 0.03 0.02 4 6 -0.00 0.05 -0.02 0.00 -0.04 -0.00 -0.00 0.01 0.02 5 6 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 -0.01 0.02 6 6 0.00 0.09 -0.05 -0.00 0.05 0.01 0.00 -0.03 0.02 7 1 -0.00 0.10 -0.45 0.00 0.06 -0.04 -0.00 -0.03 0.06 8 6 -0.00 0.01 0.02 -0.00 -0.01 0.00 0.00 -0.02 -0.01 9 6 0.00 0.01 0.01 0.00 0.02 -0.00 0.00 0.01 -0.01 10 6 -0.00 0.02 0.00 0.00 0.06 -0.01 -0.00 0.05 -0.00 11 6 0.00 -0.04 -0.04 0.00 -0.07 -0.12 0.00 -0.05 -0.11 12 6 0.00 -0.01 0.03 -0.00 -0.12 0.05 -0.00 -0.12 0.04 13 6 -0.00 0.01 0.03 0.00 0.04 0.12 0.00 0.04 0.12 14 6 0.00 -0.02 -0.03 -0.00 0.03 -0.04 -0.00 0.04 -0.03 15 1 -0.00 -0.00 -0.06 0.00 0.15 -0.18 0.00 0.18 -0.19 16 1 0.00 0.13 0.04 -0.00 0.33 0.17 -0.00 0.31 0.17 17 1 -0.00 0.01 0.09 0.00 -0.12 0.08 0.00 -0.14 0.03 18 1 -0.00 -0.03 -0.05 -0.00 0.08 -0.32 -0.00 0.13 -0.34 19 1 0.00 0.20 0.02 -0.00 0.30 0.02 0.00 0.24 0.02 20 1 -0.00 0.04 0.00 -0.00 0.03 -0.03 -0.00 -0.02 -0.01 21 6 0.00 -0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 22 6 -0.00 -0.01 0.01 0.00 0.02 0.00 -0.00 -0.01 -0.01 23 6 0.00 -0.02 0.00 0.00 0.06 0.01 0.00 -0.05 -0.00 24 6 -0.00 0.04 -0.04 0.00 -0.07 0.12 -0.00 0.05 -0.11 25 6 -0.00 0.01 0.03 -0.00 -0.12 -0.05 0.00 0.12 0.04 26 6 0.00 -0.01 0.03 0.00 0.04 -0.12 -0.00 -0.04 0.12 27 6 -0.00 0.02 -0.03 -0.00 0.03 0.04 0.00 -0.04 -0.03 28 1 0.00 0.00 -0.06 0.00 0.15 0.18 -0.00 -0.18 -0.19 29 1 -0.00 -0.13 0.04 -0.00 0.33 -0.17 0.00 -0.31 0.17 30 1 0.00 -0.01 0.09 0.00 -0.12 -0.08 0.00 0.14 0.03 31 1 0.00 0.03 -0.05 -0.00 0.08 0.32 0.00 -0.13 -0.34 32 1 -0.00 -0.20 0.02 -0.00 0.30 -0.02 -0.00 -0.24 0.02 33 1 0.00 -0.04 0.00 -0.00 0.03 0.03 0.00 0.02 -0.01 34 1 0.00 -0.10 -0.45 0.00 0.06 0.04 0.00 0.03 0.06 35 1 -0.00 -0.39 -0.01 -0.00 -0.09 -0.03 -0.00 0.16 0.03 36 1 0.00 0.39 -0.01 -0.00 -0.09 0.03 0.00 -0.16 0.03 55 56 57 B2 A1 B2 Frequencies -- 1109.1935 1128.6272 1132.0904 Red. masses -- 2.4453 1.6758 1.9154 Frc consts -- 1.7725 1.2577 1.4463 IR Inten -- 1.9540 5.2721 1.9362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.04 0.00 0.00 0.01 0.03 2 6 0.00 -0.05 0.01 -0.00 0.04 0.00 0.00 0.01 -0.03 3 6 -0.00 0.15 -0.02 0.00 -0.00 0.02 -0.00 -0.07 0.01 4 6 -0.00 -0.13 0.06 0.00 0.01 -0.03 -0.00 0.08 -0.01 5 6 -0.00 -0.13 -0.06 -0.00 -0.01 -0.03 -0.00 0.08 0.01 6 6 -0.00 0.15 0.02 -0.00 0.00 0.02 -0.00 -0.07 -0.01 7 1 0.00 0.15 0.03 0.00 0.01 0.02 0.00 -0.07 -0.11 8 6 0.00 0.03 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 9 6 -0.00 0.07 0.03 -0.00 0.00 0.06 0.00 -0.04 0.06 10 6 0.00 0.01 -0.04 0.00 0.05 -0.07 -0.00 0.06 -0.06 11 6 0.00 -0.04 0.00 -0.00 -0.03 -0.03 -0.00 -0.02 -0.03 12 6 -0.00 0.06 0.03 0.00 0.02 0.07 0.00 0.01 0.07 13 6 0.00 -0.02 -0.04 -0.00 0.01 -0.06 -0.00 0.02 -0.06 14 6 -0.00 -0.06 -0.01 0.00 -0.08 -0.01 0.00 -0.07 0.00 15 1 0.00 -0.18 0.13 -0.00 -0.22 0.17 -0.00 -0.20 0.15 16 1 -0.00 -0.04 -0.05 0.00 0.16 -0.05 0.00 0.20 -0.05 17 1 0.00 0.14 0.23 0.00 0.17 0.43 -0.00 0.15 0.42 18 1 -0.00 -0.19 0.18 0.00 -0.13 0.08 0.00 -0.08 0.04 19 1 -0.00 0.06 -0.04 -0.00 0.27 -0.04 0.00 0.33 -0.03 20 1 -0.00 0.25 -0.17 0.00 0.05 -0.05 0.00 -0.08 0.03 21 6 0.00 0.03 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.02 22 6 -0.00 0.07 -0.03 0.00 -0.00 0.06 0.00 -0.04 -0.06 23 6 0.00 0.01 0.04 -0.00 -0.05 -0.07 -0.00 0.06 0.06 24 6 0.00 -0.04 -0.00 0.00 0.03 -0.03 -0.00 -0.02 0.03 25 6 -0.00 0.06 -0.03 -0.00 -0.02 0.07 0.00 0.01 -0.07 26 6 0.00 -0.02 0.04 0.00 -0.01 -0.06 -0.00 0.02 0.06 27 6 -0.00 -0.06 0.01 -0.00 0.08 -0.01 0.00 -0.07 -0.00 28 1 0.00 -0.18 -0.13 0.00 0.22 0.17 -0.00 -0.20 -0.15 29 1 -0.00 -0.04 0.05 -0.00 -0.16 -0.05 0.00 0.20 0.05 30 1 0.00 0.14 -0.23 -0.00 -0.17 0.43 -0.00 0.15 -0.42 31 1 -0.00 -0.19 -0.18 -0.00 0.13 0.08 0.00 -0.08 -0.04 32 1 -0.00 0.06 0.04 0.00 -0.27 -0.04 0.00 0.33 0.03 33 1 -0.00 0.25 0.17 -0.00 -0.05 -0.05 0.00 -0.08 -0.03 34 1 0.00 0.15 -0.03 -0.00 -0.01 0.02 0.00 -0.07 0.11 35 1 -0.00 -0.32 -0.15 0.00 0.20 0.09 -0.00 0.09 0.02 36 1 -0.00 -0.32 0.15 -0.00 -0.20 0.09 -0.00 0.09 -0.02 58 59 60 A1 B2 A1 Frequencies -- 1186.3711 1194.1582 1196.5073 Red. masses -- 1.2586 1.1052 1.1374 Frc consts -- 1.0437 0.9286 0.9594 IR Inten -- 2.5603 0.7507 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.01 2 6 0.00 0.02 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.01 3 6 -0.00 -0.03 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.00 4 6 -0.00 0.08 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.01 5 6 -0.00 -0.08 -0.02 0.00 -0.01 0.01 -0.00 0.04 -0.01 6 6 0.00 0.03 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 7 1 -0.00 0.04 -0.28 -0.00 -0.00 0.09 0.00 -0.01 0.11 8 6 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 9 6 0.00 0.01 0.00 -0.00 0.02 -0.02 -0.00 -0.01 0.03 10 6 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 11 6 0.00 -0.01 0.02 0.00 0.01 -0.03 -0.00 -0.01 0.01 12 6 0.00 -0.00 -0.02 -0.00 0.01 0.03 -0.00 -0.01 -0.03 13 6 -0.00 -0.01 0.01 0.00 -0.03 0.01 0.00 0.04 -0.01 14 6 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 0.01 15 1 -0.00 0.05 -0.05 0.00 0.07 -0.07 0.00 -0.13 0.14 16 1 -0.00 0.00 0.01 -0.00 -0.36 -0.04 0.00 0.45 0.04 17 1 -0.00 -0.09 -0.25 0.00 0.16 0.41 0.00 -0.14 -0.35 18 1 -0.00 -0.14 0.18 -0.00 0.22 -0.28 0.00 -0.17 0.21 19 1 0.00 0.07 0.01 -0.00 -0.15 -0.01 -0.00 0.09 0.00 20 1 -0.00 0.09 -0.05 0.00 -0.02 0.01 0.00 -0.02 0.01 21 6 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.01 0.00 -0.00 0.02 0.02 0.00 0.01 0.03 23 6 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 24 6 -0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 0.01 25 6 -0.00 0.00 -0.02 -0.00 0.01 -0.03 0.00 0.01 -0.03 26 6 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.00 -0.04 -0.01 27 6 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.02 0.01 28 1 0.00 -0.05 -0.05 0.00 0.07 0.07 -0.00 0.13 0.14 29 1 0.00 -0.00 0.01 -0.00 -0.36 0.04 -0.00 -0.45 0.04 30 1 0.00 0.09 -0.25 0.00 0.16 -0.41 -0.00 0.14 -0.35 31 1 0.00 0.14 0.18 -0.00 0.22 0.28 -0.00 0.17 0.21 32 1 -0.00 -0.07 0.01 -0.00 -0.15 0.01 0.00 -0.09 0.00 33 1 0.00 -0.09 -0.05 0.00 -0.02 -0.01 -0.00 0.02 0.01 34 1 0.00 -0.04 -0.28 -0.00 -0.00 -0.09 -0.00 0.01 0.11 35 1 -0.00 0.44 0.27 0.00 0.06 0.04 0.00 -0.14 -0.08 36 1 0.00 -0.44 0.27 0.00 0.06 -0.04 -0.00 0.14 -0.08 61 62 63 B2 A1 B2 Frequencies -- 1217.3442 1233.1974 1235.7682 Red. masses -- 1.1994 1.2783 2.4082 Frc consts -- 1.0472 1.1453 2.1668 IR Inten -- 0.9100 0.0149 13.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 -0.00 -0.00 0.01 0.02 2 6 0.00 0.02 0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.02 3 6 -0.00 -0.01 -0.03 0.00 0.02 -0.01 0.00 0.01 0.01 4 6 0.00 -0.02 0.01 0.00 -0.05 0.04 -0.00 -0.00 0.07 5 6 0.00 -0.02 -0.01 -0.00 0.05 0.04 -0.00 -0.00 -0.07 6 6 -0.00 -0.01 0.03 -0.00 -0.02 -0.01 0.00 0.01 -0.01 7 1 0.00 -0.02 0.32 0.00 -0.02 -0.01 -0.00 0.00 0.17 8 6 -0.00 -0.02 -0.00 0.00 0.00 -0.02 0.00 0.07 0.01 9 6 0.00 0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.14 0.14 10 6 0.00 -0.01 -0.00 0.00 0.05 -0.00 -0.00 -0.08 -0.02 11 6 -0.00 -0.00 -0.03 -0.00 -0.03 0.03 -0.00 0.08 -0.02 12 6 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.02 13 6 -0.00 0.03 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.04 14 6 0.00 -0.03 0.03 -0.00 0.03 -0.02 0.00 -0.01 -0.03 15 1 -0.00 -0.23 0.27 0.00 0.18 -0.21 -0.00 0.14 -0.24 16 1 0.00 0.32 0.05 0.00 -0.29 -0.04 0.00 0.25 -0.01 17 1 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 18 1 0.00 0.08 -0.13 0.00 -0.24 0.29 0.00 0.23 -0.20 19 1 -0.00 -0.28 -0.04 0.00 0.40 0.04 0.00 -0.17 -0.03 20 1 0.00 -0.02 -0.00 0.00 -0.04 0.01 -0.00 0.34 -0.16 21 6 -0.00 -0.02 0.00 0.00 -0.00 -0.02 0.00 0.07 -0.01 22 6 0.00 0.05 0.01 0.00 0.01 -0.01 0.00 -0.14 -0.14 23 6 0.00 -0.01 0.00 0.00 -0.05 -0.00 -0.00 -0.08 0.02 24 6 -0.00 -0.00 0.03 0.00 0.03 0.03 -0.00 0.08 0.02 25 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.02 26 6 -0.00 0.03 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.04 27 6 0.00 -0.03 -0.03 0.00 -0.03 -0.02 0.00 -0.01 0.03 28 1 -0.00 -0.23 -0.27 -0.00 -0.18 -0.21 -0.00 0.14 0.24 29 1 0.00 0.32 -0.05 -0.00 0.29 -0.04 0.00 0.25 0.01 30 1 0.00 0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.01 0.01 31 1 0.00 0.08 0.13 -0.00 0.24 0.29 0.00 0.23 0.20 32 1 -0.00 -0.28 0.04 -0.00 -0.40 0.04 0.00 -0.17 0.03 33 1 0.00 -0.02 0.00 -0.00 0.04 0.01 -0.00 0.34 0.16 34 1 0.00 -0.02 -0.32 -0.00 0.02 -0.01 -0.00 0.00 -0.17 35 1 -0.00 0.19 0.12 0.00 -0.12 -0.09 0.00 -0.05 -0.06 36 1 -0.00 0.19 -0.12 -0.00 0.12 -0.09 0.00 -0.05 0.06 64 65 66 A1 B2 A1 Frequencies -- 1240.2177 1254.2698 1279.2080 Red. masses -- 3.2562 1.1879 2.0315 Frc consts -- 2.9509 1.1011 1.9586 IR Inten -- 0.8050 0.7176 0.0017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.04 2 6 0.00 0.00 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.04 3 6 -0.00 0.02 -0.00 0.00 -0.02 -0.05 -0.00 -0.03 0.05 4 6 -0.00 0.04 0.10 -0.00 -0.02 0.00 -0.00 0.15 -0.03 5 6 0.00 -0.04 0.10 -0.00 -0.02 -0.00 0.00 -0.15 -0.03 6 6 0.00 -0.02 -0.00 0.00 -0.02 0.05 0.00 0.03 0.05 7 1 -0.00 -0.03 -0.16 -0.00 -0.02 0.39 -0.00 0.02 0.44 8 6 -0.00 -0.11 -0.04 0.00 -0.01 -0.00 0.00 -0.04 0.02 9 6 0.00 0.19 -0.16 0.00 0.01 0.03 0.00 0.09 0.06 10 6 -0.00 0.06 0.02 0.00 0.03 -0.01 -0.00 0.01 -0.02 11 6 0.00 -0.08 -0.00 0.00 -0.02 0.00 0.00 -0.01 -0.03 12 6 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.01 13 6 -0.00 0.00 0.05 0.00 -0.02 -0.00 -0.00 -0.03 0.01 14 6 -0.00 -0.01 0.04 -0.00 0.01 -0.03 0.00 0.01 -0.04 15 1 0.00 -0.31 0.43 0.00 0.15 -0.20 -0.00 0.11 -0.17 16 1 -0.00 -0.08 0.05 -0.00 -0.12 -0.02 -0.00 -0.04 0.01 17 1 -0.00 0.03 0.02 -0.00 -0.02 -0.00 -0.00 -0.01 -0.02 18 1 -0.00 -0.16 0.09 -0.00 -0.19 0.22 -0.00 -0.17 0.16 19 1 0.00 -0.09 -0.00 -0.00 0.16 0.00 0.00 -0.15 -0.04 20 1 -0.00 -0.20 0.03 0.00 0.10 -0.08 -0.00 0.20 -0.15 21 6 0.00 0.11 -0.04 0.00 -0.01 0.00 -0.00 0.04 0.02 22 6 -0.00 -0.19 -0.16 0.00 0.01 -0.03 -0.00 -0.09 0.06 23 6 0.00 -0.06 0.02 0.00 0.03 0.01 0.00 -0.01 -0.02 24 6 -0.00 0.08 -0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.03 25 6 -0.00 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 26 6 0.00 -0.00 0.05 0.00 -0.02 0.00 0.00 0.03 0.01 27 6 0.00 0.01 0.04 -0.00 0.01 0.03 -0.00 -0.01 -0.04 28 1 -0.00 0.31 0.43 0.00 0.15 0.20 0.00 -0.11 -0.17 29 1 0.00 0.08 0.05 -0.00 -0.12 0.02 0.00 0.04 0.01 30 1 0.00 -0.03 0.02 -0.00 -0.02 0.00 0.00 0.01 -0.02 31 1 0.00 0.16 0.09 -0.00 -0.19 -0.22 0.00 0.17 0.16 32 1 -0.00 0.09 -0.00 -0.00 0.16 -0.00 -0.00 0.15 -0.04 33 1 0.00 0.20 0.03 0.00 0.10 0.08 0.00 -0.20 -0.15 34 1 0.00 0.03 -0.16 -0.00 -0.02 -0.39 0.00 -0.02 0.44 35 1 -0.00 -0.03 -0.04 0.00 0.32 0.19 -0.00 -0.22 -0.15 36 1 0.00 0.03 -0.04 0.00 0.32 -0.19 0.00 0.22 -0.15 67 68 69 A1 B2 B2 Frequencies -- 1344.6590 1350.8447 1376.0482 Red. masses -- 4.4241 4.2195 1.4187 Frc consts -- 4.7130 4.5365 1.5828 IR Inten -- 1.0407 5.4983 0.0019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.01 0.00 -0.03 -0.00 0.00 -0.02 0.00 2 6 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 -0.02 -0.00 3 6 -0.00 0.03 -0.05 -0.00 -0.01 -0.02 -0.00 0.01 -0.04 4 6 -0.00 -0.10 0.16 0.00 0.05 -0.09 -0.00 -0.03 -0.00 5 6 0.00 0.10 0.16 0.00 0.05 0.09 -0.00 -0.03 0.00 6 6 0.00 -0.03 -0.05 -0.00 -0.01 0.02 -0.00 0.01 0.04 7 1 0.00 -0.04 -0.40 0.00 -0.01 -0.43 0.00 0.02 -0.04 8 6 0.00 -0.03 -0.10 -0.00 -0.09 -0.04 0.00 0.03 -0.01 9 6 0.00 0.11 0.17 0.00 0.16 0.16 -0.00 -0.03 -0.03 10 6 -0.00 -0.11 -0.03 -0.00 -0.11 -0.02 0.00 -0.07 -0.00 11 6 0.00 0.06 -0.10 -0.00 0.05 -0.11 0.00 0.01 0.00 12 6 -0.00 0.05 0.09 -0.00 0.05 0.10 -0.00 0.02 0.06 13 6 0.00 -0.12 -0.01 0.00 -0.13 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.06 -0.09 -0.00 0.07 -0.11 0.00 0.04 -0.03 15 1 0.00 0.01 -0.03 0.00 0.00 -0.02 -0.00 -0.22 0.29 16 1 0.00 0.17 0.03 -0.00 0.09 0.03 -0.00 -0.16 -0.02 17 1 0.00 -0.03 -0.10 0.00 -0.04 -0.12 -0.00 -0.08 -0.20 18 1 -0.00 -0.08 0.08 0.00 -0.14 0.12 -0.00 0.16 -0.17 19 1 0.00 -0.26 -0.05 -0.00 -0.29 -0.05 0.00 0.40 0.05 20 1 -0.00 0.13 -0.20 0.00 -0.00 -0.10 -0.00 0.09 -0.05 21 6 -0.00 0.03 -0.10 -0.00 -0.09 0.04 0.00 0.03 0.01 22 6 0.00 -0.11 0.17 0.00 0.16 -0.16 -0.00 -0.03 0.03 23 6 0.00 0.11 -0.03 -0.00 -0.11 0.02 0.00 -0.07 0.00 24 6 -0.00 -0.06 -0.10 -0.00 0.05 0.11 0.00 0.01 -0.00 25 6 0.00 -0.05 0.09 -0.00 0.05 -0.10 -0.00 0.02 -0.06 26 6 -0.00 0.12 -0.01 0.00 -0.13 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.06 -0.09 -0.00 0.07 0.11 0.00 0.04 0.03 28 1 -0.00 -0.01 -0.03 0.00 0.00 0.02 -0.00 -0.22 -0.29 29 1 0.00 -0.17 0.03 -0.00 0.09 -0.03 -0.00 -0.16 0.02 30 1 -0.00 0.03 -0.10 0.00 -0.04 0.12 -0.00 -0.08 0.20 31 1 0.00 0.08 0.08 0.00 -0.14 -0.12 -0.00 0.16 0.17 32 1 -0.00 0.26 -0.05 -0.00 -0.29 0.05 0.00 0.40 -0.05 33 1 0.00 -0.13 -0.20 0.00 -0.00 0.10 -0.00 0.09 0.05 34 1 -0.00 0.04 -0.40 0.00 -0.01 0.43 0.00 0.02 0.04 35 1 -0.00 -0.01 -0.01 -0.00 0.09 0.07 -0.00 0.19 0.12 36 1 0.00 0.01 -0.01 -0.00 0.09 -0.07 -0.00 0.19 -0.12 70 71 72 A1 B2 A1 Frequencies -- 1378.7176 1391.8843 1413.9279 Red. masses -- 1.5459 1.4784 2.2292 Frc consts -- 1.7313 1.6876 2.6258 IR Inten -- 0.5160 3.8770 1.0592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.00 0.05 -0.00 -0.00 -0.06 -0.02 2 6 0.00 0.01 -0.01 0.00 0.05 0.00 0.00 0.06 -0.02 3 6 -0.00 -0.01 0.03 -0.00 -0.02 0.06 -0.00 -0.02 0.03 4 6 -0.00 0.04 -0.02 0.00 0.01 0.06 0.00 0.08 0.12 5 6 0.00 -0.04 -0.02 0.00 0.01 -0.06 -0.00 -0.08 0.12 6 6 0.00 0.01 0.03 -0.00 -0.02 -0.06 0.00 0.02 0.03 7 1 -0.00 0.01 0.09 0.00 -0.03 0.40 -0.00 0.02 -0.15 8 6 -0.00 0.01 0.01 -0.00 -0.00 0.03 0.00 0.09 -0.09 9 6 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 -0.06 -0.03 10 6 -0.00 -0.08 -0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.01 11 6 0.00 0.02 -0.01 -0.00 0.02 -0.04 0.00 -0.03 0.05 12 6 0.00 0.03 0.08 -0.00 0.01 0.05 0.00 0.00 -0.03 13 6 0.00 -0.02 0.00 -0.00 -0.03 0.00 -0.00 0.04 -0.00 14 6 -0.00 0.06 -0.05 0.00 0.04 -0.04 0.00 -0.03 0.03 15 1 0.00 -0.24 0.31 -0.00 -0.06 0.08 -0.00 -0.04 0.03 16 1 -0.00 -0.20 -0.02 0.00 -0.07 -0.00 -0.00 0.02 -0.01 17 1 0.00 -0.09 -0.23 0.00 -0.04 -0.08 -0.00 0.02 -0.00 18 1 0.00 0.12 -0.14 0.00 -0.05 0.04 -0.00 0.13 -0.14 19 1 0.00 0.41 0.05 -0.00 0.12 0.02 0.00 0.05 -0.01 20 1 -0.00 -0.02 0.03 0.00 -0.30 0.24 -0.00 0.44 -0.33 21 6 0.00 -0.01 0.01 -0.00 -0.00 -0.03 -0.00 -0.09 -0.09 22 6 -0.00 0.01 -0.02 0.00 0.02 -0.02 -0.00 0.06 -0.03 23 6 0.00 0.08 -0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 24 6 -0.00 -0.02 -0.01 -0.00 0.02 0.04 -0.00 0.03 0.05 25 6 -0.00 -0.03 0.08 -0.00 0.01 -0.05 -0.00 -0.00 -0.03 26 6 -0.00 0.02 0.00 -0.00 -0.03 -0.00 0.00 -0.04 -0.00 27 6 0.00 -0.06 -0.05 0.00 0.04 0.04 -0.00 0.03 0.03 28 1 -0.00 0.24 0.31 -0.00 -0.06 -0.08 0.00 0.04 0.03 29 1 0.00 0.20 -0.02 0.00 -0.07 0.00 0.00 -0.02 -0.01 30 1 -0.00 0.09 -0.23 0.00 -0.04 0.08 0.00 -0.02 -0.00 31 1 -0.00 -0.12 -0.14 0.00 -0.05 -0.04 0.00 -0.13 -0.14 32 1 -0.00 -0.41 0.05 -0.00 0.12 -0.02 -0.00 -0.05 -0.01 33 1 0.00 0.02 0.03 0.00 -0.30 -0.24 0.00 -0.44 -0.33 34 1 0.00 -0.01 0.09 0.00 -0.03 -0.40 0.00 -0.02 -0.15 35 1 -0.00 -0.06 -0.05 -0.00 -0.29 -0.19 -0.00 -0.21 -0.18 36 1 0.00 0.06 -0.05 -0.00 -0.29 0.19 0.00 0.21 -0.18 73 74 75 B2 A1 B2 Frequencies -- 1476.5062 1483.3735 1501.1502 Red. masses -- 1.9265 2.2390 1.9117 Frc consts -- 2.4745 2.9028 2.5382 IR Inten -- 0.2216 1.9325 4.8162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.02 0.00 0.02 0.02 0.00 -0.05 0.04 2 6 -0.00 0.04 0.02 -0.00 -0.02 0.02 0.00 -0.05 -0.04 3 6 0.00 -0.04 0.04 0.00 0.01 -0.05 -0.00 0.04 -0.04 4 6 -0.00 0.04 -0.07 0.00 -0.05 0.01 0.00 -0.01 0.12 5 6 -0.00 0.04 0.07 -0.00 0.05 0.01 0.00 -0.01 -0.12 6 6 0.00 -0.04 -0.04 -0.00 -0.01 -0.05 -0.00 0.04 0.04 7 1 -0.00 -0.04 0.13 0.00 -0.01 0.09 0.00 0.05 -0.19 8 6 0.00 -0.06 0.00 -0.00 -0.04 0.01 -0.00 0.02 0.01 9 6 -0.00 0.03 0.04 0.00 0.03 0.08 -0.00 0.03 0.08 10 6 0.00 0.05 -0.04 0.00 0.06 -0.05 0.00 0.03 -0.03 11 6 0.00 -0.08 0.03 -0.00 -0.10 0.04 -0.00 -0.05 0.02 12 6 0.00 0.01 0.04 -0.00 0.01 0.05 -0.00 0.01 0.04 13 6 -0.00 0.09 -0.00 -0.00 0.12 -0.02 -0.00 0.07 -0.02 14 6 -0.00 -0.04 -0.03 -0.00 -0.06 -0.03 0.00 -0.05 -0.01 15 1 0.00 -0.10 0.02 0.00 -0.06 -0.05 -0.00 0.04 -0.12 16 1 -0.00 -0.31 -0.06 0.00 -0.37 -0.09 0.00 -0.18 -0.06 17 1 -0.00 -0.12 -0.27 0.00 -0.15 -0.36 0.00 -0.09 -0.21 18 1 -0.00 0.09 -0.19 0.00 0.12 -0.24 0.00 0.06 -0.13 19 1 -0.00 -0.08 -0.06 -0.00 -0.13 -0.08 -0.00 -0.15 -0.06 20 1 -0.00 0.30 -0.24 0.00 0.11 -0.09 0.00 -0.36 0.27 21 6 0.00 -0.06 -0.00 0.00 0.04 0.01 -0.00 0.02 -0.01 22 6 -0.00 0.03 -0.04 -0.00 -0.03 0.08 -0.00 0.03 -0.08 23 6 0.00 0.05 0.04 -0.00 -0.06 -0.05 0.00 0.03 0.03 24 6 0.00 -0.08 -0.03 0.00 0.10 0.04 -0.00 -0.05 -0.02 25 6 0.00 0.01 -0.04 0.00 -0.01 0.05 -0.00 0.01 -0.04 26 6 -0.00 0.09 0.00 0.00 -0.12 -0.02 -0.00 0.07 0.02 27 6 -0.00 -0.04 0.03 0.00 0.06 -0.03 0.00 -0.05 0.01 28 1 0.00 -0.10 -0.02 -0.00 0.06 -0.05 -0.00 0.04 0.12 29 1 -0.00 -0.31 0.06 -0.00 0.37 -0.09 0.00 -0.18 0.06 30 1 -0.00 -0.12 0.27 -0.00 0.15 -0.36 0.00 -0.09 0.21 31 1 -0.00 0.09 0.19 -0.00 -0.12 -0.24 0.00 0.06 0.13 32 1 -0.00 -0.08 0.06 0.00 0.13 -0.08 -0.00 -0.15 0.06 33 1 -0.00 0.30 0.24 -0.00 -0.11 -0.09 0.00 -0.36 -0.27 34 1 -0.00 -0.04 -0.13 -0.00 0.01 0.09 0.00 0.05 0.19 35 1 0.00 -0.19 -0.11 0.00 0.09 0.09 -0.00 0.22 0.11 36 1 0.00 -0.19 0.11 -0.00 -0.09 0.09 -0.00 0.22 -0.11 76 77 78 A1 A1 B2 Frequencies -- 1509.6348 1543.4565 1544.0666 Red. masses -- 2.1933 2.0554 2.0659 Frc consts -- 2.9451 2.8850 2.9020 IR Inten -- 14.0188 2.7368 45.4953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.04 0.00 0.05 -0.01 -0.00 0.01 -0.01 2 6 -0.00 0.09 -0.04 -0.00 -0.05 -0.01 -0.00 0.01 0.01 3 6 0.00 -0.01 0.16 0.00 0.03 -0.03 0.00 -0.01 0.00 4 6 0.00 -0.03 -0.09 0.00 -0.01 0.02 -0.00 -0.00 -0.02 5 6 -0.00 0.03 -0.09 -0.00 0.01 0.02 -0.00 -0.00 0.02 6 6 -0.00 0.01 0.16 -0.00 -0.03 -0.03 0.00 -0.01 -0.00 7 1 0.00 0.02 -0.52 0.00 -0.03 0.16 -0.00 -0.01 0.07 8 6 -0.00 -0.04 0.03 -0.00 -0.04 0.01 0.00 -0.02 -0.01 9 6 -0.00 0.05 0.03 -0.00 0.09 -0.04 -0.00 0.10 -0.02 10 6 0.00 -0.02 -0.02 0.00 -0.07 -0.04 0.00 -0.06 -0.05 11 6 -0.00 -0.02 0.03 -0.00 -0.03 0.08 0.00 -0.05 0.08 12 6 -0.00 0.01 0.01 -0.00 0.06 -0.01 -0.00 0.07 0.00 13 6 0.00 0.02 -0.02 -0.00 -0.07 -0.04 0.00 -0.07 -0.05 14 6 0.00 -0.04 0.02 0.00 -0.03 0.08 -0.00 -0.04 0.08 15 1 -0.00 0.10 -0.15 0.00 0.23 -0.24 0.00 0.26 -0.28 16 1 0.00 -0.01 -0.03 0.00 0.27 -0.01 -0.00 0.26 -0.02 17 1 0.00 -0.02 -0.09 0.00 0.06 -0.06 0.00 0.04 -0.11 18 1 0.00 0.07 -0.10 0.00 0.20 -0.20 -0.00 0.22 -0.24 19 1 -0.00 -0.01 -0.02 -0.00 0.36 0.00 -0.00 0.32 -0.01 20 1 0.00 -0.13 0.09 0.00 0.08 -0.07 -0.00 -0.07 0.03 21 6 0.00 0.04 0.03 0.00 0.04 0.01 0.00 -0.02 0.01 22 6 0.00 -0.05 0.03 0.00 -0.09 -0.04 -0.00 0.10 0.02 23 6 -0.00 0.02 -0.02 -0.00 0.07 -0.04 0.00 -0.06 0.05 24 6 0.00 0.02 0.03 0.00 0.03 0.08 0.00 -0.05 -0.08 25 6 0.00 -0.01 0.01 0.00 -0.06 -0.01 -0.00 0.07 -0.00 26 6 -0.00 -0.02 -0.02 0.00 0.07 -0.04 0.00 -0.07 0.05 27 6 -0.00 0.04 0.02 -0.00 0.03 0.08 -0.00 -0.04 -0.08 28 1 0.00 -0.10 -0.15 -0.00 -0.23 -0.24 0.00 0.26 0.28 29 1 -0.00 0.01 -0.03 -0.00 -0.27 -0.01 -0.00 0.26 0.02 30 1 -0.00 0.02 -0.09 -0.00 -0.06 -0.06 0.00 0.04 0.11 31 1 -0.00 -0.07 -0.10 -0.00 -0.20 -0.20 -0.00 0.22 0.24 32 1 0.00 0.01 -0.02 0.00 -0.36 0.00 -0.00 0.32 0.01 33 1 -0.00 0.13 0.09 -0.00 -0.08 -0.07 -0.00 -0.07 -0.03 34 1 -0.00 -0.02 -0.52 -0.00 0.03 0.16 -0.00 -0.01 -0.07 35 1 0.00 -0.21 -0.23 0.00 0.09 0.08 -0.00 -0.05 -0.02 36 1 -0.00 0.21 -0.23 -0.00 -0.09 0.08 -0.00 -0.05 0.02 79 80 81 A1 A1 B2 Frequencies -- 1588.5872 1601.7778 1609.0128 Red. masses -- 2.2359 5.6532 5.0569 Frc consts -- 3.3245 8.5457 7.7135 IR Inten -- 2.7379 0.2077 3.7072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.06 -0.00 0.26 -0.18 0.00 -0.03 0.07 2 6 -0.00 -0.09 -0.06 0.00 -0.26 -0.18 0.00 -0.03 -0.07 3 6 0.00 0.06 0.07 -0.00 0.13 0.19 -0.00 0.01 0.02 4 6 0.00 -0.08 -0.02 0.00 0.04 0.07 0.00 0.11 0.19 5 6 -0.00 0.08 -0.02 -0.00 -0.04 0.07 0.00 0.11 -0.19 6 6 -0.00 -0.06 0.07 0.00 -0.13 0.19 -0.00 0.01 -0.02 7 1 0.00 -0.07 -0.08 0.00 -0.13 -0.03 0.00 0.01 -0.07 8 6 -0.00 -0.07 0.06 0.00 0.11 -0.12 -0.00 -0.18 0.19 9 6 -0.00 0.00 -0.01 -0.00 -0.06 0.00 0.00 0.10 0.00 10 6 0.00 -0.05 0.01 0.00 0.06 0.01 -0.00 -0.11 -0.02 11 6 -0.00 0.05 0.00 -0.00 -0.01 -0.06 -0.00 0.04 0.06 12 6 -0.00 -0.05 -0.06 -0.00 0.03 0.10 0.00 -0.06 -0.13 13 6 -0.00 0.05 0.04 0.00 -0.01 -0.05 -0.00 0.04 0.06 14 6 0.00 0.01 -0.03 0.00 -0.03 0.04 0.00 0.01 -0.05 15 1 -0.00 -0.11 0.10 -0.00 0.07 -0.08 -0.00 -0.07 0.06 16 1 0.00 -0.09 0.03 0.00 -0.00 -0.06 0.00 -0.05 0.06 17 1 0.00 0.03 0.16 0.00 -0.08 -0.18 -0.00 0.09 0.24 18 1 0.00 -0.03 0.11 0.00 -0.06 -0.02 0.00 0.07 0.05 19 1 -0.00 0.10 0.03 -0.00 -0.15 -0.00 0.00 0.26 0.02 20 1 0.00 0.49 -0.32 0.00 -0.33 0.17 0.00 0.34 -0.14 21 6 0.00 0.07 0.06 -0.00 -0.11 -0.12 -0.00 -0.18 -0.19 22 6 0.00 -0.00 -0.01 0.00 0.06 0.00 0.00 0.10 -0.00 23 6 -0.00 0.05 0.01 -0.00 -0.06 0.01 -0.00 -0.11 0.02 24 6 0.00 -0.05 0.00 0.00 0.01 -0.06 -0.00 0.04 -0.06 25 6 0.00 0.05 -0.06 0.00 -0.03 0.10 0.00 -0.06 0.13 26 6 0.00 -0.05 0.04 -0.00 0.01 -0.05 -0.00 0.04 -0.06 27 6 -0.00 -0.01 -0.03 -0.00 0.03 0.04 0.00 0.01 0.05 28 1 0.00 0.11 0.10 0.00 -0.07 -0.08 -0.00 -0.07 -0.06 29 1 -0.00 0.09 0.03 -0.00 0.00 -0.06 0.00 -0.05 -0.06 30 1 -0.00 -0.03 0.16 -0.00 0.08 -0.18 -0.00 0.09 -0.24 31 1 -0.00 0.03 0.11 -0.00 0.06 -0.02 0.00 0.07 -0.05 32 1 0.00 -0.10 0.03 0.00 0.15 -0.00 0.00 0.26 -0.02 33 1 -0.00 -0.49 -0.32 -0.00 0.33 0.17 0.00 0.34 0.14 34 1 -0.00 0.07 -0.08 -0.00 0.13 -0.03 0.00 0.01 0.07 35 1 0.00 0.11 0.05 0.00 0.22 0.08 -0.00 0.12 0.01 36 1 -0.00 -0.11 0.05 -0.00 -0.22 0.08 -0.00 0.12 -0.01 82 83 84 B2 A1 B2 Frequencies -- 1629.3963 1633.2949 1654.0421 Red. masses -- 4.7235 3.5894 5.3857 Frc consts -- 7.3887 5.6417 8.6812 IR Inten -- 5.7709 1.4101 17.7127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.05 0.00 -0.04 0.02 -0.00 0.04 -0.07 2 6 0.00 -0.03 -0.05 0.00 0.04 0.02 -0.00 0.04 0.07 3 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.03 -0.06 4 6 0.00 0.06 0.10 -0.00 -0.04 -0.03 -0.00 -0.02 -0.04 5 6 0.00 0.06 -0.10 0.00 0.04 -0.03 -0.00 -0.02 0.04 6 6 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.03 0.06 7 1 0.00 0.01 -0.06 -0.00 0.01 -0.05 -0.00 -0.03 -0.03 8 6 -0.00 -0.08 0.12 0.00 -0.04 0.07 0.00 0.02 -0.04 9 6 0.00 -0.03 -0.16 0.00 -0.05 -0.14 -0.00 0.10 -0.02 10 6 -0.00 0.07 0.08 0.00 0.06 0.08 0.00 -0.19 0.03 11 6 -0.00 0.01 -0.14 0.00 0.02 -0.14 0.00 0.16 -0.12 12 6 0.00 0.07 0.20 0.00 0.05 0.18 -0.00 -0.10 0.04 13 6 -0.00 -0.05 -0.10 -0.00 -0.03 -0.08 0.00 0.22 -0.02 14 6 0.00 -0.03 0.12 0.00 -0.04 0.11 -0.00 -0.17 0.11 15 1 -0.00 0.15 -0.11 -0.00 0.12 -0.09 0.00 0.09 -0.24 16 1 0.00 0.08 -0.09 -0.00 0.04 -0.09 -0.00 -0.27 -0.09 17 1 -0.00 -0.12 -0.28 -0.00 -0.12 -0.23 0.00 -0.11 0.03 18 1 0.00 -0.17 0.06 -0.00 -0.16 0.08 -0.00 -0.13 0.23 19 1 0.00 -0.16 0.06 -0.00 -0.15 0.06 -0.00 0.21 0.07 20 1 0.00 0.31 -0.14 -0.00 0.41 -0.24 -0.00 -0.07 0.02 21 6 -0.00 -0.08 -0.12 -0.00 0.04 0.07 0.00 0.02 0.04 22 6 0.00 -0.03 0.16 -0.00 0.05 -0.14 -0.00 0.10 0.02 23 6 -0.00 0.07 -0.08 -0.00 -0.06 0.08 0.00 -0.19 -0.03 24 6 -0.00 0.01 0.14 -0.00 -0.02 -0.14 0.00 0.16 0.12 25 6 0.00 0.07 -0.20 -0.00 -0.05 0.18 -0.00 -0.10 -0.04 26 6 -0.00 -0.05 0.10 0.00 0.03 -0.08 0.00 0.22 0.02 27 6 0.00 -0.03 -0.12 -0.00 0.04 0.11 -0.00 -0.17 -0.11 28 1 -0.00 0.15 0.11 0.00 -0.12 -0.09 0.00 0.09 0.24 29 1 0.00 0.08 0.09 0.00 -0.04 -0.09 -0.00 -0.27 0.09 30 1 -0.00 -0.12 0.28 0.00 0.12 -0.23 0.00 -0.11 -0.03 31 1 0.00 -0.17 -0.06 0.00 0.16 0.08 -0.00 -0.13 -0.23 32 1 0.00 -0.16 -0.06 0.00 0.15 0.06 -0.00 0.21 -0.07 33 1 0.00 0.31 0.14 0.00 -0.41 -0.24 -0.00 -0.07 -0.02 34 1 0.00 0.01 0.06 0.00 -0.01 -0.05 -0.00 -0.03 0.03 35 1 0.00 0.09 0.01 -0.00 -0.02 -0.01 0.00 -0.12 -0.02 36 1 0.00 0.09 -0.01 0.00 0.02 -0.01 0.00 -0.12 0.02 85 86 87 A1 B2 B2 Frequencies -- 1658.3074 1699.0630 3174.7187 Red. masses -- 5.0970 5.4922 1.0867 Frc consts -- 8.2584 9.3415 6.4530 IR Inten -- 2.6396 16.5183 6.1797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 -0.00 -0.14 0.25 -0.00 -0.00 -0.00 2 6 0.00 0.02 0.02 -0.00 -0.14 -0.25 -0.00 -0.00 0.00 3 6 -0.00 -0.01 -0.04 0.00 0.10 0.29 0.00 -0.00 0.00 4 6 -0.00 0.05 0.05 -0.00 -0.03 -0.13 -0.00 0.00 0.00 5 6 0.00 -0.05 0.05 -0.00 -0.03 0.13 -0.00 0.00 -0.00 6 6 0.00 0.01 -0.04 0.00 0.10 -0.29 0.00 -0.00 -0.00 7 1 -0.00 0.01 0.08 -0.00 0.11 0.32 -0.00 -0.00 -0.00 8 6 0.00 0.04 -0.06 0.00 0.02 -0.04 0.00 0.01 0.02 9 6 0.00 0.11 -0.00 -0.00 0.03 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.19 0.02 0.00 -0.04 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.15 -0.10 0.00 0.03 -0.01 0.00 -0.01 -0.01 12 6 0.00 -0.10 0.02 -0.00 -0.02 -0.00 0.00 0.01 -0.00 13 6 -0.00 0.21 -0.02 0.00 0.04 -0.00 0.00 -0.00 0.03 14 6 0.00 -0.17 0.10 -0.00 -0.03 0.02 -0.00 -0.04 -0.03 15 1 -0.00 0.09 -0.23 0.00 0.02 -0.05 0.00 0.42 0.34 16 1 0.00 -0.26 -0.09 -0.00 -0.04 -0.01 -0.00 0.04 -0.31 17 1 -0.00 -0.10 0.05 0.00 -0.01 0.01 -0.00 -0.12 0.05 18 1 -0.00 -0.10 0.21 -0.00 -0.01 0.03 -0.00 0.07 0.06 19 1 0.00 0.22 0.06 -0.00 0.05 0.00 0.00 0.00 -0.01 20 1 -0.00 -0.20 0.11 -0.00 -0.05 0.01 -0.00 -0.15 -0.23 21 6 -0.00 -0.04 -0.06 0.00 0.02 0.04 0.00 0.01 -0.02 22 6 -0.00 -0.11 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 23 6 0.00 0.19 0.02 0.00 -0.04 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.15 -0.10 0.00 0.03 0.01 0.00 -0.01 0.01 25 6 -0.00 0.10 0.02 -0.00 -0.02 0.00 0.00 0.01 0.00 26 6 0.00 -0.21 -0.02 0.00 0.04 0.00 0.00 -0.00 -0.03 27 6 -0.00 0.17 0.10 -0.00 -0.03 -0.02 -0.00 -0.04 0.03 28 1 0.00 -0.09 -0.23 0.00 0.02 0.05 0.00 0.42 -0.34 29 1 -0.00 0.26 -0.09 -0.00 -0.04 0.01 -0.00 0.04 0.31 30 1 0.00 0.10 0.05 0.00 -0.01 -0.01 0.00 -0.12 -0.05 31 1 0.00 0.10 0.21 -0.00 -0.01 -0.03 -0.00 0.07 -0.06 32 1 -0.00 -0.22 0.06 -0.00 0.05 -0.00 0.00 0.00 0.01 33 1 0.00 0.20 0.11 -0.00 -0.05 -0.01 -0.00 -0.15 0.23 34 1 0.00 -0.01 0.08 -0.00 0.11 -0.32 -0.00 -0.00 0.00 35 1 -0.00 -0.01 0.00 0.00 0.41 0.03 0.00 0.00 -0.00 36 1 0.00 0.01 0.00 0.00 0.41 -0.03 0.00 0.00 0.00 88 89 90 A1 B2 A1 Frequencies -- 3175.9846 3183.3994 3184.9405 Red. masses -- 1.0861 1.0867 1.0876 Frc consts -- 6.4544 6.4884 6.5000 IR Inten -- 0.0001 22.0211 0.9365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.01 -0.00 -0.02 -0.03 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.01 -0.01 -0.00 -0.03 -0.02 0.00 -0.04 -0.03 12 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.03 -0.01 13 6 0.00 -0.00 0.03 0.00 -0.00 0.02 0.00 -0.00 0.01 14 6 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.00 0.02 0.01 15 1 -0.00 0.44 0.36 -0.00 -0.04 -0.03 -0.00 -0.20 -0.16 16 1 -0.00 0.05 -0.35 0.00 0.03 -0.21 0.00 0.01 -0.07 17 1 0.00 -0.15 0.06 0.00 -0.29 0.11 0.00 -0.32 0.13 18 1 0.00 0.10 0.08 0.00 0.32 0.26 -0.00 0.42 0.34 19 1 0.00 0.00 -0.01 -0.00 0.00 -0.04 0.00 0.01 -0.06 20 1 -0.00 -0.05 -0.07 0.00 0.23 0.35 0.00 0.03 0.05 21 6 -0.00 -0.00 0.01 -0.00 -0.02 0.03 0.00 0.00 -0.00 22 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 0.01 -0.01 -0.00 -0.03 0.02 -0.00 0.04 -0.03 25 6 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.03 -0.01 26 6 -0.00 0.00 0.03 0.00 -0.00 -0.02 -0.00 0.00 0.01 27 6 -0.00 0.04 -0.03 0.00 0.00 -0.00 0.00 -0.02 0.01 28 1 0.00 -0.44 0.36 -0.00 -0.04 0.03 0.00 0.20 -0.16 29 1 0.00 -0.05 -0.35 0.00 0.03 0.21 -0.00 -0.01 -0.07 30 1 -0.00 0.15 0.06 0.00 -0.29 -0.11 -0.00 0.32 0.13 31 1 -0.00 -0.10 0.08 -0.00 0.32 -0.26 0.00 -0.42 0.34 32 1 -0.00 -0.00 -0.01 -0.00 0.00 0.04 -0.00 -0.01 -0.06 33 1 0.00 0.05 -0.07 0.00 0.23 -0.35 -0.00 -0.03 0.05 34 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.03 0.05 -0.00 0.01 -0.01 36 1 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 -0.01 -0.01 91 92 93 B2 B2 A1 Frequencies -- 3186.2197 3186.8885 3194.8386 Red. masses -- 1.0877 1.0871 1.0923 Frc consts -- 6.5060 6.5051 6.5686 IR Inten -- 25.1455 1.2633 31.0866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.00 0.00 0.01 9 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 0.03 0.02 -0.00 -0.02 -0.02 12 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.04 14 6 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.01 15 1 -0.00 0.02 0.01 -0.00 0.21 0.17 0.00 0.22 0.17 16 1 0.00 -0.00 0.02 0.00 0.02 -0.14 0.00 -0.07 0.48 17 1 -0.00 0.04 -0.01 0.00 0.15 -0.06 0.00 0.22 -0.09 18 1 0.00 -0.03 -0.03 -0.00 -0.30 -0.24 0.00 0.27 0.22 19 1 0.00 0.00 -0.01 -0.00 -0.01 0.05 -0.00 0.00 -0.04 20 1 0.00 -0.01 -0.01 0.00 0.27 0.39 0.00 -0.05 -0.07 21 6 -0.00 0.00 -0.00 -0.00 -0.02 0.03 -0.00 -0.00 0.01 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.00 0.02 -0.02 25 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 27 6 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.02 -0.01 28 1 -0.00 0.02 -0.01 -0.00 0.21 -0.17 -0.00 -0.22 0.17 29 1 0.00 -0.00 -0.02 0.00 0.02 0.14 -0.00 0.07 0.48 30 1 -0.00 0.04 0.01 0.00 0.15 0.06 -0.00 -0.22 -0.09 31 1 0.00 -0.03 0.03 -0.00 -0.30 0.24 -0.00 -0.27 0.22 32 1 0.00 0.00 0.01 -0.00 -0.01 -0.05 0.00 -0.00 -0.04 33 1 0.00 -0.01 0.01 0.00 0.27 -0.39 -0.00 0.05 -0.07 34 1 -0.00 0.06 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 35 1 -0.00 -0.34 0.61 -0.00 0.01 -0.02 0.00 0.01 -0.02 36 1 0.00 -0.34 -0.61 -0.00 0.01 0.02 -0.00 -0.01 -0.02 94 95 96 B2 A1 A1 Frequencies -- 3195.3710 3201.5399 3209.1172 Red. masses -- 1.0922 1.0933 1.0926 Frc consts -- 6.5704 6.6023 6.6295 IR Inten -- 20.9809 36.2354 4.7338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.03 -0.05 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 0.00 0.01 0.00 -0.00 -0.08 -0.00 0.00 0.01 -0.00 8 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.02 9 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 12 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.04 0.02 13 6 0.00 0.01 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.03 14 6 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.00 0.25 0.20 -0.00 0.01 0.01 -0.00 -0.03 -0.02 16 1 -0.00 -0.06 0.45 -0.00 -0.00 0.03 0.00 0.04 -0.29 17 1 0.00 0.23 -0.09 -0.00 -0.02 0.01 0.00 0.45 -0.17 18 1 -0.00 0.25 0.21 -0.00 0.01 0.01 0.00 0.16 0.13 19 1 -0.00 0.00 -0.04 0.00 -0.00 0.03 -0.00 0.00 -0.04 20 1 -0.00 0.07 0.11 -0.00 -0.00 -0.00 0.00 0.21 0.30 21 6 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.02 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.01 25 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.04 0.02 26 6 0.00 0.01 0.04 0.00 -0.00 -0.00 0.00 0.00 0.03 27 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.25 -0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 29 1 -0.00 -0.06 -0.45 0.00 0.00 0.03 -0.00 -0.04 -0.29 30 1 0.00 0.23 0.09 0.00 0.02 0.01 -0.00 -0.45 -0.17 31 1 -0.00 0.25 -0.21 0.00 -0.01 0.01 -0.00 -0.16 0.13 32 1 -0.00 0.00 0.04 -0.00 0.00 0.03 0.00 -0.00 -0.04 33 1 -0.00 0.07 -0.11 0.00 0.00 -0.00 -0.00 -0.21 0.30 34 1 0.00 0.01 -0.00 0.00 0.08 -0.00 -0.00 -0.01 -0.00 35 1 -0.00 0.01 -0.02 -0.00 -0.35 0.60 0.00 -0.01 0.02 36 1 -0.00 0.01 0.02 -0.00 0.35 0.60 -0.00 0.01 0.02 97 98 99 B2 A1 B2 Frequencies -- 3209.4931 3211.1331 3255.9007 Red. masses -- 1.0971 1.0847 1.0918 Frc consts -- 6.6587 6.5896 6.8190 IR Inten -- 73.6864 25.4878 0.1110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.00 7 1 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.29 -0.01 8 6 0.00 0.00 0.00 -0.00 -0.03 -0.04 0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.05 11 6 0.00 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 12 6 0.00 -0.05 0.02 -0.00 0.02 -0.01 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 14 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 15 1 -0.00 -0.10 -0.08 -0.00 0.13 0.11 0.00 -0.00 -0.00 16 1 -0.00 0.05 -0.36 0.00 -0.03 0.21 -0.00 0.00 -0.01 17 1 -0.00 0.50 -0.20 0.00 -0.23 0.09 -0.00 0.02 -0.01 18 1 -0.00 0.18 0.15 0.00 -0.08 -0.07 0.00 0.07 0.05 19 1 -0.00 0.00 -0.05 -0.00 -0.00 0.03 -0.00 -0.07 0.63 20 1 -0.00 -0.02 -0.02 0.00 0.34 0.49 -0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 0.03 -0.04 0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 24 6 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 25 6 0.00 -0.05 -0.02 0.00 -0.02 -0.01 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 27 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 28 1 -0.00 -0.10 0.08 0.00 -0.13 0.11 0.00 -0.00 0.00 29 1 -0.00 0.05 0.36 -0.00 0.03 0.21 -0.00 0.00 0.01 30 1 -0.00 0.50 0.20 -0.00 0.23 0.09 -0.00 0.02 0.01 31 1 -0.00 0.18 -0.15 -0.00 0.08 -0.07 0.00 0.07 -0.05 32 1 -0.00 0.00 0.05 0.00 0.00 0.03 -0.00 -0.07 -0.63 33 1 -0.00 -0.02 0.02 -0.00 -0.34 0.49 -0.00 -0.00 0.00 34 1 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.29 0.01 35 1 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.04 36 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.04 100 101 102 A1 B2 A1 Frequencies -- 3256.2501 3302.7629 3303.9547 Red. masses -- 1.0919 1.0850 1.0854 Frc consts -- 6.8211 6.9732 6.9809 IR Inten -- 6.1761 8.1360 21.3937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 3 6 0.00 -0.03 -0.00 -0.00 -0.05 0.00 -0.00 0.05 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.03 -0.00 -0.00 -0.05 -0.00 0.00 -0.05 -0.00 7 1 0.00 -0.29 -0.01 0.00 0.64 0.01 -0.00 0.64 0.01 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.05 -0.00 0.00 -0.02 -0.00 0.00 -0.02 11 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.00 0.07 0.05 0.00 0.02 0.01 -0.00 0.02 0.01 19 1 -0.00 -0.07 0.63 0.00 -0.04 0.29 0.00 -0.04 0.29 20 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.01 -0.05 -0.00 0.00 0.02 0.00 -0.00 -0.02 24 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 31 1 0.00 -0.07 0.05 0.00 0.02 -0.01 0.00 -0.02 0.01 32 1 0.00 0.07 0.63 0.00 -0.04 -0.29 -0.00 0.04 0.29 33 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 34 1 -0.00 0.29 -0.01 -0.00 0.64 -0.01 0.00 -0.64 0.01 35 1 0.00 0.03 -0.05 -0.00 0.02 -0.04 -0.00 -0.03 0.05 36 1 -0.00 -0.03 -0.05 -0.00 0.02 0.04 0.00 0.03 0.05 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Molecular mass: 256.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3038.907547 11104.957490 14143.865037 X -0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02850 0.00780 0.00612 Rotational constants (GHZ): 0.59388 0.16252 0.12760 3 imaginary frequencies ignored. Zero-point vibrational energy 775661.1 (Joules/Mol) 185.38746 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.34 100.36 105.87 243.49 261.26 (Kelvin) 301.03 334.19 365.81 417.94 467.01 505.85 565.94 580.45 645.75 657.27 740.98 757.63 812.74 859.00 900.82 910.71 923.58 972.18 974.11 983.46 1023.56 1047.25 1103.81 1117.16 1138.89 1145.07 1148.39 1185.53 1210.17 1248.35 1255.84 1272.12 1319.50 1324.85 1326.44 1348.51 1374.66 1380.88 1397.83 1425.71 1426.21 1453.92 1454.07 1485.92 1527.64 1534.61 1595.88 1623.84 1628.83 1706.92 1718.13 1721.51 1751.49 1774.30 1777.99 1784.40 1804.61 1840.49 1934.66 1943.56 1979.83 1983.67 2002.61 2034.33 2124.36 2134.24 2159.82 2172.03 2220.69 2221.57 2285.62 2304.60 2315.01 2344.34 2349.95 2379.80 2385.93 2444.57 4567.71 4569.53 4580.20 4582.42 4584.26 4585.22 4596.66 4597.43 4606.30 4617.20 4617.74 4620.10 4684.51 4685.02 4751.94 4753.65 Zero-point correction= 0.295434 (Hartree/Particle) Thermal correction to Energy= 0.309115 Thermal correction to Enthalpy= 0.310059 Thermal correction to Gibbs Free Energy= 0.255100 Sum of electronic and zero-point Energies= -771.415803 Sum of electronic and thermal Energies= -771.402122 Sum of electronic and thermal Enthalpies= -771.401178 Sum of electronic and thermal Free Energies= -771.456136 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 193.972 58.941 115.670 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.521 Rotational 0.889 2.981 33.145 Vibrational 192.195 52.979 40.004 Vibration 1 0.595 1.979 4.948 Vibration 2 0.598 1.969 4.160 Vibration 3 0.599 1.966 4.055 Vibration 4 0.625 1.880 2.444 Vibration 5 0.630 1.865 2.312 Vibration 6 0.642 1.827 2.050 Vibration 7 0.653 1.792 1.861 Vibration 8 0.665 1.756 1.701 Vibration 9 0.686 1.691 1.471 Vibration 10 0.709 1.626 1.287 Vibration 11 0.728 1.572 1.159 Vibration 12 0.761 1.484 0.987 Vibration 13 0.769 1.463 0.950 Vibration 14 0.808 1.364 0.799 Vibration 15 0.815 1.346 0.775 Vibration 16 0.870 1.217 0.622 Vibration 17 0.882 1.191 0.595 Vibration 18 0.921 1.107 0.514 Vibration 19 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.459384-117 -117.337825 -270.180326 Total V=0 0.356560D+19 18.552132 42.717863 Vib (Bot) 0.729166-132 -132.137174 -304.257086 Vib (Bot) 1 0.441843D+01 0.645268 1.485784 Vib (Bot) 2 0.295673D+01 0.470812 1.084084 Vib (Bot) 3 0.280145D+01 0.447383 1.030138 Vib (Bot) 4 0.119113D+01 0.075961 0.174906 Vib (Bot) 5 0.110549D+01 0.043554 0.100287 Vib (Bot) 6 0.949577D+00 -0.022470 -0.051739 Vib (Bot) 7 0.847103D+00 -0.072064 -0.165933 Vib (Bot) 8 0.766070D+00 -0.115732 -0.266482 Vib (Bot) 9 0.658161D+00 -0.181668 -0.418306 Vib (Bot) 10 0.577546D+00 -0.238413 -0.548967 Vib (Bot) 11 0.524230D+00 -0.280478 -0.645825 Vib (Bot) 12 0.455318D+00 -0.341685 -0.786760 Vib (Bot) 13 0.440689D+00 -0.355868 -0.819415 Vib (Bot) 14 0.382454D+00 -0.417421 -0.961148 Vib (Bot) 15 0.373298D+00 -0.427944 -0.985378 Vib (Bot) 16 0.314850D+00 -0.501896 -1.155659 Vib (Bot) 17 0.304678D+00 -0.516160 -1.188501 Vib (Bot) 18 0.273830D+00 -0.562519 -1.295249 Vib (Bot) 19 0.250862D+00 -0.600565 -1.382851 Vib (V=0) 0.565956D+04 3.752783 8.641102 Vib (V=0) 1 0.494663D+01 0.694309 1.598706 Vib (V=0) 2 0.349871D+01 0.543908 1.252394 Vib (V=0) 3 0.334572D+01 0.524490 1.207682 Vib (V=0) 4 0.179182D+01 0.253294 0.583232 Vib (V=0) 5 0.171330D+01 0.233834 0.538423 Vib (V=0) 6 0.157317D+01 0.196776 0.453093 Vib (V=0) 7 0.148366D+01 0.171334 0.394511 Vib (V=0) 8 0.141480D+01 0.150696 0.346990 Vib (V=0) 9 0.132654D+01 0.122722 0.282577 Vib (V=0) 10 0.126391D+01 0.101716 0.234211 Vib (V=0) 11 0.122444D+01 0.087938 0.202486 Vib (V=0) 12 0.117625D+01 0.070500 0.162332 Vib (V=0) 13 0.116649D+01 0.066880 0.153998 Vib (V=0) 14 0.112950D+01 0.052886 0.121775 Vib (V=0) 15 0.112398D+01 0.050759 0.116876 Vib (V=0) 16 0.109087D+01 0.037774 0.086978 Vib (V=0) 17 0.108552D+01 0.035636 0.082055 Vib (V=0) 18 0.107007D+01 0.029413 0.067726 Vib (V=0) 19 0.105940D+01 0.025061 0.057706 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.161114D+09 8.207132 18.897621 Rotational 0.391036D+07 6.592217 15.179140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024081 0.000000000 0.000010146 2 6 -0.000024081 0.000000000 -0.000010146 3 6 0.000028642 -0.000000000 0.000013132 4 6 0.000028077 -0.000000000 -0.000005220 5 6 0.000028077 -0.000000000 0.000005220 6 6 0.000028642 -0.000000000 -0.000013132 7 1 -0.000000438 0.000000000 -0.000002996 8 6 -0.000033734 0.000000000 0.000006077 9 6 -0.000003093 -0.000000000 0.000007787 10 6 0.000003737 -0.000000000 0.000010869 11 6 -0.000004223 -0.000000000 -0.000003212 12 6 0.000002357 -0.000000000 -0.000004510 13 6 0.000008710 -0.000000000 -0.000005647 14 6 -0.000006845 -0.000000000 0.000011786 15 1 0.000002692 -0.000000000 -0.000001412 16 1 0.000000411 -0.000000000 0.000000905 17 1 -0.000002522 -0.000000000 -0.000002183 18 1 0.000001015 -0.000000000 -0.000000797 19 1 -0.000000676 -0.000000000 -0.000004113 20 1 0.000001469 -0.000000000 -0.000008943 21 6 -0.000033734 -0.000000000 -0.000006077 22 6 -0.000003093 -0.000000000 -0.000007787 23 6 0.000003737 -0.000000000 -0.000010869 24 6 -0.000004223 0.000000000 0.000003212 25 6 0.000002357 0.000000000 0.000004510 26 6 0.000008710 0.000000000 0.000005647 27 6 -0.000006845 0.000000000 -0.000011786 28 1 0.000002692 -0.000000000 0.000001412 29 1 0.000000411 0.000000000 -0.000000905 30 1 -0.000002522 0.000000000 0.000002183 31 1 0.000001015 0.000000000 0.000000797 32 1 -0.000000676 -0.000000000 0.000004113 33 1 0.000001469 -0.000000000 0.000008943 34 1 -0.000000438 0.000000000 0.000002996 35 1 -0.000001498 -0.000000000 0.000002009 36 1 -0.000001498 -0.000000000 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033734 RMS 0.000008979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029618 RMS 0.000005420 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 --- -0.02309 -0.02082 -0.00765 0.00618 0.00692 Eigenvalues --- 0.01202 0.01327 0.01343 0.01584 0.01683 Eigenvalues --- 0.01683 0.01759 0.01763 0.01910 0.02043 Eigenvalues --- 0.02071 0.02193 0.02259 0.02280 0.02341 Eigenvalues --- 0.02346 0.02545 0.02579 0.02596 0.02606 Eigenvalues --- 0.02614 0.02652 0.02657 0.02681 0.02777 Eigenvalues --- 0.02781 0.02789 0.03129 0.10924 0.11027 Eigenvalues --- 0.11130 0.11150 0.11619 0.11793 0.12139 Eigenvalues --- 0.12200 0.12441 0.12495 0.12502 0.12524 Eigenvalues --- 0.13005 0.13109 0.14160 0.14956 0.16675 Eigenvalues --- 0.17021 0.17144 0.17778 0.18976 0.19341 Eigenvalues --- 0.19355 0.19363 0.19377 0.19929 0.20112 Eigenvalues --- 0.20839 0.21147 0.28486 0.28689 0.28824 Eigenvalues --- 0.30686 0.32985 0.33009 0.33687 0.35597 Eigenvalues --- 0.35630 0.35846 0.35852 0.35921 0.35941 Eigenvalues --- 0.36003 0.36069 0.36145 0.36208 0.36244 Eigenvalues --- 0.36249 0.36445 0.37436 0.37539 0.37603 Eigenvalues --- 0.40361 0.40699 0.41663 0.42927 0.42978 Eigenvalues --- 0.46106 0.46309 0.46815 0.46823 0.47933 Eigenvalues --- 0.51200 0.51232 0.53969 0.53991 0.57650 Eigenvalues --- 0.78669 0.85757 Eigenvalue 1 is -2.31D-02 should be greater than 0.000000 Eigenvector: D22 D32 D61 D33 D21 1 0.26838 0.26838 0.26307 0.26307 0.25235 D31 D63 D35 D62 D34 1 0.25235 0.24769 0.24769 0.22335 0.22335 Eigenvalue 2 is -2.08D-02 should be greater than 0.000000 Eigenvector: D35 D63 D33 D61 D36 1 -0.28717 0.28717 -0.27707 0.27707 -0.24581 D64 D34 D62 D31 D21 1 0.24581 -0.23572 0.23572 -0.20214 0.20214 Eigenvalue 3 is -7.65D-03 should be greater than 0.000000 Eigenvector: D20 D18 D19 D17 D27 1 -0.38089 -0.33605 -0.33605 -0.29121 0.25057 D14 D16 D28 D25 D13 1 0.25057 0.21046 0.21046 0.20547 0.20547 Angle between quadratic step and forces= 31.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-11 for atom 31. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71302 0.00000 0.00000 0.00001 0.00001 2.71302 R2 2.56201 0.00003 0.00000 0.00005 0.00005 2.56207 R3 2.05345 0.00000 0.00000 0.00001 0.00001 2.05345 R4 2.56201 0.00003 0.00000 0.00005 0.00005 2.56207 R5 2.05345 0.00000 0.00000 0.00001 0.00001 2.05345 R6 2.74546 0.00000 0.00000 0.00000 0.00000 2.74546 R7 2.03745 0.00000 0.00000 0.00001 0.00001 2.03746 R8 2.85596 -0.00001 0.00000 -0.00006 -0.00006 2.85590 R9 2.60559 -0.00003 0.00000 -0.00006 -0.00006 2.60552 R10 2.74546 0.00000 0.00000 0.00000 0.00000 2.74546 R11 2.60559 -0.00003 0.00000 -0.00006 -0.00006 2.60552 R12 2.03745 0.00000 0.00000 0.00001 0.00001 2.03746 R13 2.76274 -0.00001 0.00000 -0.00001 -0.00001 2.76272 R14 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R15 2.67502 -0.00000 0.00000 -0.00001 -0.00001 2.67501 R16 2.68104 0.00000 0.00000 0.00000 0.00000 2.68104 R17 2.63086 0.00000 0.00000 0.00001 0.00001 2.63087 R18 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R19 2.63814 0.00000 0.00000 0.00001 0.00001 2.63815 R20 2.05416 -0.00000 0.00000 -0.00000 -0.00000 2.05416 R21 2.63798 0.00001 0.00000 0.00001 0.00001 2.63799 R22 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 R23 2.62550 0.00001 0.00000 0.00003 0.00003 2.62552 R24 2.05384 0.00000 0.00000 -0.00000 -0.00000 2.05384 R25 2.05489 0.00000 0.00000 0.00000 0.00000 2.05489 R26 2.76274 -0.00001 0.00000 -0.00001 -0.00001 2.76272 R27 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R28 2.67502 -0.00000 0.00000 -0.00001 -0.00001 2.67501 R29 2.68104 0.00000 0.00000 0.00000 0.00000 2.68104 R30 2.63086 0.00000 0.00000 0.00001 0.00001 2.63087 R31 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R32 2.63814 0.00000 0.00000 0.00001 0.00001 2.63815 R33 2.05416 -0.00000 0.00000 -0.00000 -0.00000 2.05416 R34 2.63798 0.00001 0.00000 0.00001 0.00001 2.63799 R35 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 R36 2.62550 0.00001 0.00000 0.00003 0.00003 2.62552 R37 2.05384 0.00000 0.00000 -0.00000 -0.00000 2.05384 R38 2.05489 0.00000 0.00000 0.00000 0.00000 2.05489 A1 2.09838 -0.00000 0.00000 -0.00002 -0.00002 2.09836 A2 2.08868 0.00000 0.00000 0.00002 0.00002 2.08871 A3 2.09612 0.00000 0.00000 -0.00001 -0.00001 2.09612 A4 2.09838 -0.00000 0.00000 -0.00002 -0.00002 2.09836 A5 2.08868 0.00000 0.00000 0.00002 0.00002 2.08871 A6 2.09612 0.00000 0.00000 -0.00001 -0.00001 2.09612 A7 2.15421 0.00000 0.00000 0.00001 0.00001 2.15421 A8 2.06109 -0.00000 0.00000 -0.00001 -0.00001 2.06108 A9 2.06789 -0.00000 0.00000 0.00000 0.00000 2.06790 A10 2.03060 0.00000 0.00000 0.00001 0.00001 2.03061 A11 2.13087 -0.00002 0.00000 -0.00005 -0.00005 2.13082 A12 2.12172 0.00001 0.00000 0.00004 0.00004 2.12175 A13 2.03060 0.00000 0.00000 0.00001 0.00001 2.03061 A14 2.12172 0.00001 0.00000 0.00004 0.00004 2.12175 A15 2.13087 -0.00002 0.00000 -0.00005 -0.00005 2.13082 A16 2.15421 0.00000 0.00000 0.00001 0.00001 2.15421 A17 2.06109 -0.00000 0.00000 -0.00001 -0.00001 2.06108 A18 2.06789 -0.00000 0.00000 0.00000 0.00000 2.06790 A19 2.37399 0.00000 0.00000 0.00003 0.00003 2.37402 A20 2.00496 0.00001 0.00000 0.00003 0.00003 2.00500 A21 1.90423 -0.00001 0.00000 -0.00007 -0.00007 1.90417 A22 2.25026 0.00000 0.00000 0.00002 0.00002 2.25028 A23 2.00786 -0.00000 0.00000 -0.00001 -0.00001 2.00785 A24 2.02507 -0.00000 0.00000 -0.00001 -0.00001 2.02505 A25 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A26 2.11751 0.00000 0.00000 0.00003 0.00003 2.11754 A27 2.04620 -0.00001 0.00000 -0.00004 -0.00004 2.04615 A28 2.11342 0.00000 0.00000 0.00001 0.00001 2.11343 A29 2.07667 0.00000 0.00000 0.00001 0.00001 2.07667 A30 2.09309 -0.00000 0.00000 -0.00001 -0.00001 2.09308 A31 2.07449 -0.00000 0.00000 -0.00001 -0.00001 2.07448 A32 2.10333 -0.00000 0.00000 -0.00002 -0.00002 2.10331 A33 2.10536 0.00000 0.00000 0.00003 0.00003 2.10539 A34 2.09529 -0.00000 0.00000 -0.00001 -0.00001 2.09528 A35 2.10006 0.00000 0.00000 0.00002 0.00002 2.10007 A36 2.08784 -0.00000 0.00000 -0.00001 -0.00001 2.08783 A37 2.13861 0.00000 0.00000 0.00001 0.00001 2.13863 A38 2.06828 0.00000 0.00000 0.00002 0.00002 2.06831 A39 2.07629 -0.00000 0.00000 -0.00003 -0.00003 2.07625 A40 2.37399 0.00000 0.00000 0.00003 0.00003 2.37402 A41 2.00496 0.00001 0.00000 0.00003 0.00003 2.00500 A42 1.90423 -0.00001 0.00000 -0.00007 -0.00007 1.90417 A43 2.25026 0.00000 0.00000 0.00002 0.00002 2.25028 A44 2.00786 -0.00000 0.00000 -0.00001 -0.00001 2.00785 A45 2.02507 -0.00000 0.00000 -0.00001 -0.00001 2.02505 A46 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A47 2.11751 0.00000 0.00000 0.00003 0.00003 2.11754 A48 2.04620 -0.00001 0.00000 -0.00004 -0.00004 2.04615 A49 2.11342 0.00000 0.00000 0.00001 0.00001 2.11343 A50 2.07667 0.00000 0.00000 0.00001 0.00001 2.07667 A51 2.09309 -0.00000 0.00000 -0.00001 -0.00001 2.09308 A52 2.07449 -0.00000 0.00000 -0.00001 -0.00001 2.07448 A53 2.10333 -0.00000 0.00000 -0.00002 -0.00002 2.10331 A54 2.10536 0.00000 0.00000 0.00003 0.00003 2.10539 A55 2.09529 -0.00000 0.00000 -0.00001 -0.00001 2.09528 A56 2.10006 0.00000 0.00000 0.00002 0.00002 2.10007 A57 2.08784 -0.00000 0.00000 -0.00001 -0.00001 2.08783 A58 2.13861 0.00000 0.00000 0.00001 0.00001 2.13863 A59 2.06828 0.00000 0.00000 0.00002 0.00002 2.06831 A60 2.07629 -0.00000 0.00000 -0.00003 -0.00003 2.07625 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D69 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D70 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D72 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D73 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D74 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D75 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D76 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D77 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D78 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D79 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D80 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D87 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D88 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-7.523337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4357 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3558 -DE/DX = 0.0 ! ! R3 R(1,36) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3558 -DE/DX = 0.0 ! ! R5 R(2,35) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4528 -DE/DX = 0.0 ! ! R7 R(3,34) 1.0782 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5113 -DE/DX = 0.0 ! ! R9 R(4,21) 1.3788 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4528 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3788 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0782 -DE/DX = 0.0 ! ! R13 R(8,9) 1.462 -DE/DX = 0.0 ! ! R14 R(8,20) 1.0844 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4156 -DE/DX = 0.0 ! ! R16 R(9,14) 1.4187 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3922 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0803 -DE/DX = 0.0 ! ! R19 R(11,12) 1.396 -DE/DX = 0.0 ! ! R20 R(11,18) 1.087 -DE/DX = 0.0 ! ! R21 R(12,13) 1.396 -DE/DX = 0.0 ! ! R22 R(12,17) 1.0864 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3894 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0868 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0874 -DE/DX = 0.0 ! ! R26 R(21,22) 1.462 -DE/DX = 0.0 ! ! R27 R(21,33) 1.0844 -DE/DX = 0.0 ! ! R28 R(22,23) 1.4156 -DE/DX = 0.0 ! ! R29 R(22,27) 1.4187 -DE/DX = 0.0 ! ! R30 R(23,24) 1.3922 -DE/DX = 0.0 ! ! R31 R(23,32) 1.0803 -DE/DX = 0.0 ! ! R32 R(24,25) 1.396 -DE/DX = 0.0 ! ! R33 R(24,31) 1.087 -DE/DX = 0.0 ! ! R34 R(25,26) 1.396 -DE/DX = 0.0 ! ! R35 R(25,30) 1.0864 -DE/DX = 0.0 ! ! R36 R(26,27) 1.3894 -DE/DX = 0.0 ! ! R37 R(26,29) 1.0868 -DE/DX = 0.0 ! ! R38 R(27,28) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2282 -DE/DX = 0.0 ! ! A2 A(2,1,36) 119.6727 -DE/DX = 0.0 ! ! A3 A(6,1,36) 120.0991 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2282 -DE/DX = 0.0 ! ! A5 A(1,2,35) 119.6727 -DE/DX = 0.0 ! ! A6 A(3,2,35) 120.0991 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.427 -DE/DX = 0.0 ! ! A8 A(2,3,34) 118.0915 -DE/DX = 0.0 ! ! A9 A(4,3,34) 118.4815 -DE/DX = 0.0 ! ! A10 A(3,4,5) 116.3449 -DE/DX = 0.0 ! ! A11 A(3,4,21) 122.0898 -DE/DX = 0.0 ! ! A12 A(5,4,21) 121.5653 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.3449 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.5653 -DE/DX = 0.0 ! ! A15 A(6,5,8) 122.0898 -DE/DX = 0.0 ! ! A16 A(1,6,5) 123.427 -DE/DX = 0.0 ! ! A17 A(1,6,7) 118.0915 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.4815 -DE/DX = 0.0 ! ! A19 A(5,8,9) 136.0196 -DE/DX = 0.0 ! ! A20 A(5,8,20) 114.8759 -DE/DX = 0.0 ! ! A21 A(9,8,20) 109.1044 -DE/DX = 0.0 ! ! A22 A(8,9,10) 128.9302 -DE/DX = 0.0 ! ! A23 A(8,9,14) 115.042 -DE/DX = 0.0 ! ! A24 A(10,9,14) 116.0278 -DE/DX = 0.0 ! ! A25 A(9,10,11) 121.4375 -DE/DX = 0.0 ! ! A26 A(9,10,19) 121.3242 -DE/DX = 0.0 ! ! A27 A(11,10,19) 117.2383 -DE/DX = 0.0 ! ! A28 A(10,11,12) 121.0903 -DE/DX = 0.0 ! ! A29 A(10,11,18) 118.9842 -DE/DX = 0.0 ! ! A30 A(12,11,18) 119.9255 -DE/DX = 0.0 ! ! A31 A(11,12,13) 118.8597 -DE/DX = 0.0 ! ! A32 A(11,12,17) 120.512 -DE/DX = 0.0 ! ! A33 A(13,12,17) 120.6283 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.0511 -DE/DX = 0.0 ! ! A35 A(12,13,16) 120.3244 -DE/DX = 0.0 ! ! A36 A(14,13,16) 119.6244 -DE/DX = 0.0 ! ! A37 A(9,14,13) 122.5336 -DE/DX = 0.0 ! ! A38 A(9,14,15) 118.504 -DE/DX = 0.0 ! ! A39 A(13,14,15) 118.9625 -DE/DX = 0.0 ! ! A40 A(4,21,22) 136.0196 -DE/DX = 0.0 ! ! A41 A(4,21,33) 114.8759 -DE/DX = 0.0 ! ! A42 A(22,21,33) 109.1044 -DE/DX = 0.0 ! ! A43 A(21,22,23) 128.9302 -DE/DX = 0.0 ! ! A44 A(21,22,27) 115.042 -DE/DX = 0.0 ! ! A45 A(23,22,27) 116.0278 -DE/DX = 0.0 ! ! A46 A(22,23,24) 121.4375 -DE/DX = 0.0 ! ! A47 A(22,23,32) 121.3242 -DE/DX = 0.0 ! ! A48 A(24,23,32) 117.2383 -DE/DX = 0.0 ! ! A49 A(23,24,25) 121.0903 -DE/DX = 0.0 ! ! A50 A(23,24,31) 118.9842 -DE/DX = 0.0 ! ! A51 A(25,24,31) 119.9255 -DE/DX = 0.0 ! ! A52 A(24,25,26) 118.8597 -DE/DX = 0.0 ! ! A53 A(24,25,30) 120.512 -DE/DX = 0.0 ! ! A54 A(26,25,30) 120.6283 -DE/DX = 0.0 ! ! A55 A(25,26,27) 120.0511 -DE/DX = 0.0 ! ! A56 A(25,26,29) 120.3244 -DE/DX = 0.0 ! ! A57 A(27,26,29) 119.6244 -DE/DX = 0.0 ! ! A58 A(22,27,26) 122.5336 -DE/DX = 0.0 ! ! A59 A(22,27,28) 118.504 -DE/DX = 0.0 ! ! A60 A(26,27,28) 118.9625 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,35) 180.0 -DE/DX = 0.0 ! ! D3 D(36,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(36,1,2,35) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(36,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(36,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,34) 180.0 -DE/DX = 0.0 ! ! D11 D(35,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(35,2,3,34) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,21) 180.0 -DE/DX = 0.0 ! ! D15 D(34,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(34,3,4,21) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(21,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(21,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,21,22) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,21,33) 180.0 -DE/DX = 0.0 ! ! D23 D(5,4,21,22) 180.0 -DE/DX = 0.0 ! ! D24 D(5,4,21,33) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,20) 0.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,20) 180.0 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) 0.0 -DE/DX = 0.0 ! ! D34 D(5,8,9,14) 180.0 -DE/DX = 0.0 ! ! D35 D(20,8,9,10) 180.0 -DE/DX = 0.0 ! ! D36 D(20,8,9,14) 0.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,19) 0.0 -DE/DX = 0.0 ! ! D39 D(14,9,10,11) 0.0 -DE/DX = 0.0 ! ! D40 D(14,9,10,19) 180.0 -DE/DX = 0.0 ! ! D41 D(8,9,14,13) 180.0 -DE/DX = 0.0 ! ! D42 D(8,9,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(10,9,14,13) 0.0 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 180.0 -DE/DX = 0.0 ! ! D45 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D46 D(9,10,11,18) 180.0 -DE/DX = 0.0 ! ! D47 D(19,10,11,12) 180.0 -DE/DX = 0.0 ! ! D48 D(19,10,11,18) 0.0 -DE/DX = 0.0 ! ! D49 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D50 D(10,11,12,17) 180.0 -DE/DX = 0.0 ! ! D51 D(18,11,12,13) 180.0 -DE/DX = 0.0 ! ! D52 D(18,11,12,17) 0.0 -DE/DX = 0.0 ! ! D53 D(11,12,13,14) 0.0 -DE/DX = 0.0 ! ! D54 D(11,12,13,16) 180.0 -DE/DX = 0.0 ! ! D55 D(17,12,13,14) 180.0 -DE/DX = 0.0 ! ! D56 D(17,12,13,16) 0.0 -DE/DX = 0.0 ! ! D57 D(12,13,14,9) 0.0 -DE/DX = 0.0 ! ! D58 D(12,13,14,15) 180.0 -DE/DX = 0.0 ! ! D59 D(16,13,14,9) 180.0 -DE/DX = 0.0 ! ! D60 D(16,13,14,15) 0.0 -DE/DX = 0.0 ! ! D61 D(4,21,22,23) 0.0 -DE/DX = 0.0 ! ! D62 D(4,21,22,27) 180.0 -DE/DX = 0.0 ! ! D63 D(33,21,22,23) 180.0 -DE/DX = 0.0 ! ! D64 D(33,21,22,27) 0.0 -DE/DX = 0.0 ! ! D65 D(21,22,23,24) 180.0 -DE/DX = 0.0 ! ! D66 D(21,22,23,32) 0.0 -DE/DX = 0.0 ! ! D67 D(27,22,23,24) 0.0 -DE/DX = 0.0 ! ! D68 D(27,22,23,32) 180.0 -DE/DX = 0.0 ! ! D69 D(21,22,27,26) 180.0 -DE/DX = 0.0 ! ! D70 D(21,22,27,28) 0.0 -DE/DX = 0.0 ! ! D71 D(23,22,27,26) 0.0 -DE/DX = 0.0 ! ! D72 D(23,22,27,28) 180.0 -DE/DX = 0.0 ! ! D73 D(22,23,24,25) 0.0 -DE/DX = 0.0 ! ! D74 D(22,23,24,31) 180.0 -DE/DX = 0.0 ! ! D75 D(32,23,24,25) 180.0 -DE/DX = 0.0 ! ! D76 D(32,23,24,31) 0.0 -DE/DX = 0.0 ! ! D77 D(23,24,25,26) 0.0 -DE/DX = 0.0 ! ! D78 D(23,24,25,30) 180.0 -DE/DX = 0.0 ! ! D79 D(31,24,25,26) 180.0 -DE/DX = 0.0 ! ! D80 D(31,24,25,30) 0.0 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) 0.0 -DE/DX = 0.0 ! ! D82 D(24,25,26,29) 180.0 -DE/DX = 0.0 ! ! D83 D(30,25,26,27) 180.0 -DE/DX = 0.0 ! ! D84 D(30,25,26,29) 0.0 -DE/DX = 0.0 ! ! D85 D(25,26,27,22) 0.0 -DE/DX = 0.0 ! ! D86 D(25,26,27,28) 180.0 -DE/DX = 0.0 ! ! D87 D(29,26,27,22) 180.0 -DE/DX = 0.0 ! ! D88 D(29,26,27,28) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.339199D-01 0.862158D-01 0.287585D+00 x 0.339199D-01 0.862158D-01 0.287585D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.284542D+03 0.421648D+02 0.469147D+02 aniso 0.390973D+03 0.579362D+02 0.644627D+02 xx 0.274615D+03 0.406937D+02 0.452779D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.639420D+02 0.947522D+01 0.105426D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.515071D+03 0.763256D+02 0.849237D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01055094 0.00000000 -1.17749942 6 -2.70246581 0.00000000 -1.17749942 6 -3.99229768 0.00000000 1.03615062 6 -2.77393716 0.00000000 3.49646297 6 0.08202230 0.00000000 3.49646297 6 1.30038282 0.00000000 1.03615062 1 3.33641538 0.00000000 0.96018814 6 1.44596999 0.00000000 5.71653727 6 4.12126026 0.00000000 6.40613887 6 6.26838215 0.00000000 4.81064677 6 8.70858422 0.00000000 5.79393188 6 9.12779278 0.00000000 8.39855300 6 7.04911781 0.00000000 10.02276389 6 4.61387373 0.00000000 9.04153416 1 3.01899635 0.00000000 10.33726824 1 7.32354153 0.00000000 12.05818968 1 11.03961070 0.00000000 9.14658402 1 10.30341316 0.00000000 4.49929589 1 6.08012860 0.00000000 2.77796555 1 0.31320899 0.00000000 7.42414594 6 -4.13788485 0.00000000 5.71653727 6 -6.81317512 0.00000000 6.40613887 6 -8.96029701 0.00000000 4.81064677 6 -11.40049908 0.00000000 5.79393188 6 -11.81970764 0.00000000 8.39855300 6 -9.74103268 0.00000000 10.02276389 6 -7.30578860 0.00000000 9.04153416 1 -5.71091121 0.00000000 10.33726824 1 -10.01545640 0.00000000 12.05818968 1 -13.73152557 0.00000000 9.14658402 1 -12.99532802 0.00000000 4.49929589 1 -8.77204347 0.00000000 2.77796555 1 -3.00512386 0.00000000 7.42414594 1 -6.02833024 0.00000000 0.96018814 1 -3.71901515 0.00000000 -2.96167227 1 1.02710029 0.00000000 -2.96167227 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.339199D-01 0.862158D-01 0.287585D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.339199D-01 0.862158D-01 0.287585D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.284542D+03 0.421648D+02 0.469147D+02 aniso 0.390973D+03 0.579362D+02 0.644627D+02 xx 0.515071D+03 0.763256D+02 0.849237D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.639420D+02 0.947522D+01 0.105426D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.274615D+03 0.406937D+02 0.452779D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-48\Freq\RB3LYP\6-31G(d)\C20H16\AVANAARTSEN\06-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C20H16\\0,1\C,-0.6231058582,0.,-0.0055833174\C,-0.6231058582,0. ,1.4300833174\C,0.548307297,0.,2.1126329514\C,1.850248524,0.,1.4679043 318\C,1.850248524,0.,-0.0434043318\C,0.548307297,0.,-0.6881329514\H,0. 5081096844,0.,-1.7655549854\C,3.0250612483,0.,-0.7651743649\C,3.389982 7017,0.,-2.1808770086\C,2.545684641,0.,-3.3170849824\C,3.0660167147,0. ,-4.6083843064\C,4.4443228504,0.,-4.8302199239\C,5.3038182408,0.,-3.73 02325037\C,4.7845738283,0.,-2.4415568341\H,5.4702467751,0.,-1.59758406 74\H,6.3809191817,0.,-3.8754512818\H,4.8401638224,0.,-5.8419104025\H,2 .3809248503,0.,-5.4523314386\H,1.4700360597,0.,-3.2174654962\H,3.92868 88401,0.,-0.1657430616\C,3.0250612483,0.,2.1896743649\C,3.3899827017,0 .,3.6053770086\C,2.545684641,0.,4.7415849824\C,3.0660167147,0.,6.03288 43064\C,4.4443228504,0.,6.2547199239\C,5.3038182408,0.,5.1547325037\C, 4.7845738283,0.,3.8660568341\H,5.4702467751,0.,3.0220840674\H,6.380919 1817,0.,5.2999512818\H,4.8401638224,0.,7.2664104025\H,2.3809248503,0., 6.8768314386\H,1.4700360597,0.,4.6419654962\H,3.9286888401,0.,1.590243 0616\H,0.5081096844,0.,3.1900549854\H,-1.5672494732,0.,1.9680180651\H, -1.5672494732,0.,-0.5435180651\\Version=ES64L-G16RevB.01\State=1-A1\HF =-771.7112365\RMSD=4.233e-09\RMSF=8.979e-06\ZeroPoint=0.2954337\Therma l=0.3091146\Dipole=0.0339199,0.,0.\DipoleDeriv=0.0111739,0.,0.4245197, 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Elapsed time: 0 days 0 hours 41 minutes 42.8 seconds. File lengths (MBytes): RWF= 287 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 22:14:17 2019.