Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/473902/Gau-11385.inp" -scrdir="/scratch/webmo-13362/473902/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11386. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Apr-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #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; ------------------------ C19H15(+1) planar trityl ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 18 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 29 D31 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.54 B24 1.4245 B25 1.4245 B26 1.4245 B27 1.4245 B28 1.4245 B29 1.09 B30 1.09 B31 1.09 B32 1.09 B33 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. D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 0. D12 180. D13 0. D14 0. D15 0. D16 180. D17 180. D18 180. D19 180. D20 180. D21 180. D22 180. D23 180. D24 0. D25 0. D26 0. D27 180. D28 180. D29 180. D30 180. D31 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.54 estimate D2E/DX2 ! ! R3 R(1,24) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,7) 1.4245 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,10) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,9) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.09 estimate D2E/DX2 ! ! R15 R(13,14) 1.4245 estimate D2E/DX2 ! ! R16 R(13,18) 1.4245 estimate D2E/DX2 ! ! R17 R(14,15) 1.4245 estimate D2E/DX2 ! ! R18 R(14,23) 1.09 estimate D2E/DX2 ! ! R19 R(15,16) 1.4245 estimate D2E/DX2 ! ! R20 R(15,22) 1.09 estimate D2E/DX2 ! ! R21 R(16,17) 1.4245 estimate D2E/DX2 ! ! R22 R(16,21) 1.09 estimate D2E/DX2 ! ! R23 R(17,18) 1.4245 estimate D2E/DX2 ! ! R24 R(17,20) 1.09 estimate D2E/DX2 ! ! R25 R(18,19) 1.09 estimate D2E/DX2 ! ! R26 R(24,25) 1.4245 estimate D2E/DX2 ! ! R27 R(24,29) 1.4245 estimate D2E/DX2 ! ! R28 R(25,26) 1.4245 estimate D2E/DX2 ! ! R29 R(25,34) 1.09 estimate D2E/DX2 ! ! R30 R(26,27) 1.4245 estimate D2E/DX2 ! ! R31 R(26,33) 1.09 estimate D2E/DX2 ! ! R32 R(27,28) 1.4245 estimate D2E/DX2 ! ! R33 R(27,32) 1.09 estimate D2E/DX2 ! ! R34 R(28,29) 1.4245 estimate D2E/DX2 ! ! R35 R(28,31) 1.09 estimate D2E/DX2 ! ! R36 R(29,30) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,24) 120.0 estimate D2E/DX2 ! ! A3 A(13,1,24) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,9) 120.0 estimate D2E/DX2 ! ! A18 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A19 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A22 A(1,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(1,13,18) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,18) 120.0 estimate D2E/DX2 ! ! A25 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A26 A(13,14,23) 120.0 estimate D2E/DX2 ! ! A27 A(15,14,23) 120.0 estimate D2E/DX2 ! ! A28 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A29 A(14,15,22) 120.0 estimate D2E/DX2 ! ! A30 A(16,15,22) 120.0 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A32 A(15,16,21) 120.0 estimate D2E/DX2 ! ! A33 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A35 A(16,17,20) 120.0 estimate D2E/DX2 ! ! A36 A(18,17,20) 120.0 estimate D2E/DX2 ! ! A37 A(13,18,17) 120.0 estimate D2E/DX2 ! ! A38 A(13,18,19) 120.0 estimate D2E/DX2 ! ! A39 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A40 A(1,24,25) 120.0 estimate D2E/DX2 ! ! A41 A(1,24,29) 120.0 estimate D2E/DX2 ! ! A42 A(25,24,29) 120.0 estimate D2E/DX2 ! ! A43 A(24,25,26) 120.0 estimate D2E/DX2 ! ! A44 A(24,25,34) 120.0 estimate D2E/DX2 ! ! A45 A(26,25,34) 120.0 estimate D2E/DX2 ! ! A46 A(25,26,27) 120.0 estimate D2E/DX2 ! ! A47 A(25,26,33) 120.0 estimate D2E/DX2 ! ! A48 A(27,26,33) 120.0 estimate D2E/DX2 ! ! A49 A(26,27,28) 120.0 estimate D2E/DX2 ! ! A50 A(26,27,32) 120.0 estimate D2E/DX2 ! ! A51 A(28,27,32) 120.0 estimate D2E/DX2 ! ! A52 A(27,28,29) 120.0 estimate D2E/DX2 ! ! A53 A(27,28,31) 120.0 estimate D2E/DX2 ! ! A54 A(29,28,31) 120.0 estimate D2E/DX2 ! ! A55 A(24,29,28) 120.0 estimate D2E/DX2 ! ! A56 A(24,29,30) 120.0 estimate D2E/DX2 ! ! A57 A(28,29,30) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(24,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(24,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,13,14) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,13,18) 180.0 estimate D2E/DX2 ! ! D7 D(24,1,13,14) 180.0 estimate D2E/DX2 ! ! D8 D(24,1,13,18) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,24,25) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,24,29) 0.0 estimate D2E/DX2 ! ! D11 D(13,1,24,25) 0.0 estimate D2E/DX2 ! ! D12 D(13,1,24,29) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D16 D(7,2,3,12) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D18 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D23 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D24 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D27 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D28 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D32 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D34 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D35 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D36 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D37 D(1,13,14,15) 180.0 estimate D2E/DX2 ! ! D38 D(1,13,14,23) 0.0 estimate D2E/DX2 ! ! D39 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D40 D(18,13,14,23) 180.0 estimate D2E/DX2 ! ! D41 D(1,13,18,17) 180.0 estimate D2E/DX2 ! ! D42 D(1,13,18,19) 0.0 estimate D2E/DX2 ! ! D43 D(14,13,18,17) 0.0 estimate D2E/DX2 ! ! D44 D(14,13,18,19) 180.0 estimate D2E/DX2 ! ! D45 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D46 D(13,14,15,22) 180.0 estimate D2E/DX2 ! ! D47 D(23,14,15,16) 180.0 estimate D2E/DX2 ! ! D48 D(23,14,15,22) 0.0 estimate D2E/DX2 ! ! D49 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D50 D(14,15,16,21) 180.0 estimate D2E/DX2 ! ! D51 D(22,15,16,17) 180.0 estimate D2E/DX2 ! ! D52 D(22,15,16,21) 0.0 estimate D2E/DX2 ! ! D53 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D54 D(15,16,17,20) 180.0 estimate D2E/DX2 ! ! D55 D(21,16,17,18) 180.0 estimate D2E/DX2 ! ! D56 D(21,16,17,20) 0.0 estimate D2E/DX2 ! ! D57 D(16,17,18,13) 0.0 estimate D2E/DX2 ! ! D58 D(16,17,18,19) 180.0 estimate D2E/DX2 ! ! D59 D(20,17,18,13) 180.0 estimate D2E/DX2 ! ! D60 D(20,17,18,19) 0.0 estimate D2E/DX2 ! ! D61 D(1,24,25,26) 180.0 estimate D2E/DX2 ! ! D62 D(1,24,25,34) 0.0 estimate D2E/DX2 ! ! D63 D(29,24,25,26) 0.0 estimate D2E/DX2 ! ! D64 D(29,24,25,34) 180.0 estimate D2E/DX2 ! ! D65 D(1,24,29,28) 180.0 estimate D2E/DX2 ! ! D66 D(1,24,29,30) 0.0 estimate D2E/DX2 ! ! D67 D(25,24,29,28) 0.0 estimate D2E/DX2 ! ! D68 D(25,24,29,30) 180.0 estimate D2E/DX2 ! ! D69 D(24,25,26,27) 0.0 estimate D2E/DX2 ! ! D70 D(24,25,26,33) 180.0 estimate D2E/DX2 ! ! D71 D(34,25,26,27) 180.0 estimate D2E/DX2 ! ! D72 D(34,25,26,33) 0.0 estimate D2E/DX2 ! ! D73 D(25,26,27,28) 0.0 estimate D2E/DX2 ! ! D74 D(25,26,27,32) 180.0 estimate D2E/DX2 ! ! D75 D(33,26,27,28) 180.0 estimate D2E/DX2 ! ! D76 D(33,26,27,32) 0.0 estimate D2E/DX2 ! ! D77 D(26,27,28,29) 0.0 estimate D2E/DX2 ! ! D78 D(26,27,28,31) 180.0 estimate D2E/DX2 ! ! D79 D(32,27,28,29) 180.0 estimate D2E/DX2 ! ! D80 D(32,27,28,31) 0.0 estimate D2E/DX2 ! ! D81 D(27,28,29,24) 0.0 estimate D2E/DX2 ! ! D82 D(27,28,29,30) 180.0 estimate D2E/DX2 ! ! D83 D(31,28,29,24) 180.0 estimate D2E/DX2 ! ! D84 D(31,28,29,30) 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= 187 maximum allowed number of steps= 204. 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 0.000000 1.707250 13 6 0 1.333679 0.000000 -0.770000 14 6 0 2.567332 0.000000 -0.057750 15 6 0 3.800985 0.000000 -0.770000 16 6 0 3.800985 0.000000 -2.194500 17 6 0 2.567332 0.000000 -2.906750 18 6 0 1.333679 0.000000 -2.194500 19 1 0 0.389711 0.000000 -2.739500 20 1 0 2.567332 0.000000 -3.996750 21 1 0 4.744953 0.000000 -2.739500 22 1 0 4.744953 0.000000 -0.225000 23 1 0 2.567332 0.000000 1.032250 24 6 0 -1.333679 0.000000 -0.770000 25 6 0 -1.333679 0.000000 -2.194500 26 6 0 -2.567332 0.000000 -2.906750 27 6 0 -3.800985 0.000000 -2.194500 28 6 0 -3.800985 0.000000 -0.770000 29 6 0 -2.567332 0.000000 -0.057750 30 1 0 -2.567332 0.000000 1.032250 31 1 0 -4.744953 0.000000 -0.225000 32 1 0 -4.744953 0.000000 -2.739500 33 1 0 -2.567332 0.000000 -3.996750 34 1 0 -0.389711 0.000000 -2.739500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 C 1.540000 2.667358 3.023905 4.447875 5.328600 14 C 2.567982 3.023905 2.667358 3.965500 5.134665 15 C 3.878194 4.447875 3.965500 5.134665 6.408024 16 C 4.389000 5.328600 5.134665 6.408024 7.601971 17 C 3.878194 5.134665 5.328600 6.717230 7.734285 18 C 2.567982 3.965500 4.447875 5.872102 6.717230 19 H 2.767081 4.297208 5.062589 6.471515 7.139145 20 H 4.750285 6.103015 6.389734 7.788537 8.769949 21 H 5.479000 6.389734 6.103015 7.314198 8.563299 22 H 4.750285 5.062589 4.297208 5.249084 6.618427 23 H 2.767081 2.617060 1.807512 2.961770 4.225987 24 C 1.540000 2.667358 3.965500 5.134665 5.328600 25 C 2.567982 3.965500 5.134665 6.408024 6.717230 26 C 3.878194 5.134665 6.408024 7.601971 7.734285 27 C 4.389000 5.328600 6.717230 7.734285 7.601971 28 C 3.878194 4.447875 5.872102 6.717230 6.408024 29 C 2.567982 3.023905 4.447875 5.328600 5.134665 30 H 2.767081 2.617060 3.991978 4.630429 4.225987 31 H 4.750285 5.062589 6.471515 7.139145 6.618427 32 H 5.479000 6.389734 7.788537 8.769949 8.563299 33 H 4.750285 6.103015 7.314198 8.563299 8.769949 34 H 2.767081 4.297208 5.249084 6.618427 7.139145 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 C 5.134665 3.965500 4.297208 6.103015 6.389734 14 C 5.328600 4.447875 5.062589 6.389734 6.103015 15 C 6.717230 5.872102 6.471515 7.788537 7.314198 16 C 7.734285 6.717230 7.139145 8.769949 8.563299 17 C 7.601971 6.408024 6.618427 8.563299 8.769949 18 C 6.408024 5.134665 5.249084 7.314198 7.788537 19 H 6.618427 5.249084 5.134665 7.419582 8.227735 20 H 8.563299 7.314198 7.419582 9.489906 9.817384 21 H 8.769949 7.788537 8.227735 9.817384 9.489906 22 H 7.139145 6.471515 7.187185 8.227735 7.419582 23 H 4.630429 3.991978 4.792724 5.717298 5.134665 24 C 4.447875 3.023905 2.617060 5.062589 6.389734 25 C 5.872102 4.447875 3.991978 6.471515 7.788537 26 C 6.717230 5.328600 4.630429 7.139145 8.769949 27 C 6.408024 5.134665 4.225987 6.618427 8.563299 28 C 5.134665 3.965500 2.961770 5.249084 7.314198 29 C 3.965500 2.667358 1.807512 4.297208 6.103015 30 H 2.961770 1.807512 0.779423 3.213220 5.134665 31 H 5.249084 4.297208 3.213220 5.134665 7.419582 32 H 7.314198 6.103015 5.134665 7.419582 9.489906 33 H 7.788537 6.389734 5.717298 8.227735 9.817384 34 H 6.471515 5.062589 4.792724 7.187185 8.227735 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 C 5.062589 2.617060 0.000000 14 C 4.297208 1.807512 1.424500 0.000000 15 C 5.249084 2.961770 2.467306 1.424500 0.000000 16 C 6.618427 4.225987 2.849000 2.467306 1.424500 17 C 7.139145 4.630429 2.467306 2.849000 2.467306 18 C 6.471515 3.991978 1.424500 2.467306 2.849000 19 H 7.187185 4.792724 2.184034 3.454536 3.939000 20 H 8.227735 5.717298 3.454536 3.939000 3.454536 21 H 7.419582 5.134665 3.939000 3.454536 2.184034 22 H 5.134665 3.213220 3.454536 2.184034 1.090000 23 H 3.213220 0.779423 2.184034 1.090000 2.184034 24 C 6.103015 4.297208 2.667358 3.965500 5.134665 25 C 7.314198 5.249084 3.023905 4.447875 5.328600 26 C 8.563299 6.618427 4.447875 5.872102 6.717230 27 C 8.769949 7.139145 5.328600 6.717230 7.734285 28 C 7.788537 6.471515 5.134665 6.408024 7.601971 29 C 6.389734 5.062589 3.965500 5.134665 6.408024 30 H 5.717298 4.792724 4.297208 5.249084 6.618427 31 H 8.227735 7.187185 6.103015 7.314198 8.563299 32 H 9.817384 8.227735 6.389734 7.788537 8.769949 33 H 9.489906 7.419582 5.062589 6.471515 7.139145 34 H 7.419582 5.134665 2.617060 3.991978 4.630429 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 H 3.454536 2.184034 1.090000 0.000000 20 H 2.184034 1.090000 2.184034 2.514500 0.000000 21 H 1.090000 2.184034 3.454536 4.355242 2.514500 22 H 2.184034 3.454536 3.939000 5.029000 4.355242 23 H 3.454536 3.939000 3.454536 4.355242 5.029000 24 C 5.328600 4.447875 3.023905 2.617060 5.062589 25 C 5.134665 3.965500 2.667358 1.807512 4.297208 26 C 6.408024 5.134665 3.965500 2.961770 5.249084 27 C 7.601971 6.408024 5.134665 4.225987 6.618427 28 C 7.734285 6.717230 5.328600 4.630429 7.139145 29 C 6.717230 5.872102 4.447875 3.991978 6.471515 30 H 7.139145 6.471515 5.062589 4.792724 7.187185 31 H 8.769949 7.788537 6.389734 5.717298 8.227735 32 H 8.563299 7.314198 6.103015 5.134665 7.419582 33 H 6.618427 5.249084 4.297208 3.213220 5.134665 34 H 4.225987 2.961770 1.807512 0.779423 3.213220 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 C 6.389734 6.103015 4.297208 0.000000 25 C 6.103015 6.389734 5.062589 1.424500 0.000000 26 C 7.314198 7.788537 6.471515 2.467306 1.424500 27 C 8.563299 8.769949 7.139145 2.849000 2.467306 28 C 8.769949 8.563299 6.618427 2.467306 2.849000 29 C 7.788537 7.314198 5.249084 1.424500 2.467306 30 H 8.227735 7.419582 5.134665 2.184034 3.454536 31 H 9.817384 9.489906 7.419582 3.454536 3.939000 32 H 9.489906 9.817384 8.227735 3.939000 3.454536 33 H 7.419582 8.227735 7.187185 3.454536 2.184034 34 H 5.134665 5.717298 4.792724 2.184034 1.090000 26 27 28 29 30 26 C 0.000000 27 C 1.424500 0.000000 28 C 2.467306 1.424500 0.000000 29 C 2.849000 2.467306 1.424500 0.000000 30 H 3.939000 3.454536 2.184034 1.090000 0.000000 31 H 3.454536 2.184034 1.090000 2.184034 2.514500 32 H 2.184034 1.090000 2.184034 3.454536 4.355242 33 H 1.090000 2.184034 3.454536 3.939000 5.029000 34 H 2.184034 3.454536 3.939000 3.454536 4.355242 31 32 33 34 31 H 0.000000 32 H 2.514500 0.000000 33 H 4.355242 2.514500 0.000000 34 H 5.029000 4.355242 2.514500 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 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 0.000000 0.000000 2 6 0 0.000000 1.540000 -0.000000 3 6 0 1.233653 2.252250 -0.000000 4 6 0 1.233653 3.676750 -0.000000 5 6 0 0.000000 4.389000 -0.000000 6 6 0 -1.233653 3.676750 -0.000000 7 6 0 -1.233653 2.252250 -0.000000 8 1 0 -2.177621 1.707250 0.000000 9 1 0 -2.177621 4.221750 0.000000 10 1 0 0.000000 5.479000 -0.000000 11 1 0 2.177621 4.221750 0.000000 12 1 0 2.177621 1.707250 0.000000 13 6 0 1.333679 -0.770000 -0.000000 14 6 0 2.567332 -0.057750 -0.000000 15 6 0 3.800985 -0.770000 -0.000000 16 6 0 3.800985 -2.194500 -0.000000 17 6 0 2.567332 -2.906750 -0.000000 18 6 0 1.333679 -2.194500 -0.000000 19 1 0 0.389711 -2.739500 -0.000000 20 1 0 2.567332 -3.996750 -0.000000 21 1 0 4.744953 -2.739500 -0.000000 22 1 0 4.744953 -0.225000 -0.000000 23 1 0 2.567332 1.032250 0.000000 24 6 0 -1.333679 -0.770000 0.000000 25 6 0 -1.333679 -2.194500 0.000000 26 6 0 -2.567332 -2.906750 0.000000 27 6 0 -3.800985 -2.194500 0.000000 28 6 0 -3.800985 -0.770000 -0.000000 29 6 0 -2.567332 -0.057750 -0.000000 30 1 0 -2.567332 1.032250 0.000000 31 1 0 -4.744953 -0.225000 0.000000 32 1 0 -4.744953 -2.739500 0.000000 33 1 0 -2.567332 -3.996750 0.000000 34 1 0 -0.389711 -2.739500 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3872510 0.3872510 0.1936255 Standard basis: 6-31G(d) (6D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 111 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 128 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1244.1684511118 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 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= 315 RedAO= T EigKep= 3.12D-04 NBF= 128 35 111 41 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 128 35 111 41 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 (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2') (A1') (E') (E') (E') (E') (A2") (E") (E") (E') (E') (A2') (A2") (E") (E") (A1") (E") (E") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E") (E") (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (A1') (A2') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (E') (E') (E') (E') (A2") (E") (E") (A1') (A2') (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E") (E") (E") (E") (A2") (E') (E') (A2') (A1") (A1') (E') (E') (E') (E') (E") (E") (A2") (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (A1') (A2') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1") (A1') (E') (E') (E') (E') (E") (E") (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (E") (E") (A1") (A2") (A1') (E") (E") (A1") (E") (E") (A2') (E') (E') (A2') (E') (E') (A2") (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (A1') (A1') (E') (E') (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A1") (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E") (E") (A2') (E') (E') (E") (E") (E") (E") (A2") (A1") (A2") (E") (E") (A1') (E') (E') (E') (E') (A1") (E") (E") (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') 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) = -732.487324918 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (A2") (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (E') (E') (A2') (A1') (A2') (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E") (E") (E") (E") (A2") (E') (E') (A2') (A1") (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A2') (A1') (A2') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A1') (A2") (E") (E") (A1") (A2") (E") (E") (A1") (E") (E") (E') (E') (A2') (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1") (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A1") (E") (E") (A2") (A2") (E") (E") (A1') (E') (E') (A1") (E') (E') (E") (E") (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.42827 -10.36678 -10.36678 -10.36678 -10.34209 Alpha occ. eigenvalues -- -10.34209 -10.34209 -10.33657 -10.33657 -10.33657 Alpha occ. eigenvalues -- -10.33656 -10.33656 -10.33656 -10.33520 -10.33520 Alpha occ. eigenvalues -- -10.33520 -10.33519 -10.33519 -10.33519 -1.01824 Alpha occ. eigenvalues -- -0.98547 -0.98547 -0.93037 -0.91592 -0.91592 Alpha occ. eigenvalues -- -0.87454 -0.87454 -0.86901 -0.84190 -0.79010 Alpha occ. eigenvalues -- -0.79010 -0.75443 -0.73980 -0.73980 -0.71719 Alpha occ. eigenvalues -- -0.68028 -0.65538 -0.65538 -0.63619 -0.63619 Alpha occ. eigenvalues -- -0.59107 -0.58980 -0.58980 -0.57307 -0.56208 Alpha occ. eigenvalues -- -0.56208 -0.53191 -0.52363 -0.51953 -0.51953 Alpha occ. eigenvalues -- -0.51223 -0.50773 -0.50773 -0.49533 -0.49533 Alpha occ. eigenvalues -- -0.43834 -0.43662 -0.43662 -0.41992 -0.39397 Alpha occ. eigenvalues -- -0.39397 -0.38268 -0.38268 -0.38071 Alpha virt. eigenvalues -- -0.27197 -0.15437 -0.15437 -0.14672 -0.14672 Alpha virt. eigenvalues -- -0.13090 -0.08930 -0.07713 -0.01865 -0.01865 Alpha virt. eigenvalues -- 0.00495 0.00495 0.00926 0.01120 0.01120 Alpha virt. eigenvalues -- 0.02186 0.04513 0.04646 0.04646 0.05983 Alpha virt. eigenvalues -- 0.06320 0.06320 0.07367 0.08377 0.08377 Alpha virt. eigenvalues -- 0.11867 0.11867 0.15187 0.15187 0.16262 Alpha virt. eigenvalues -- 0.17261 0.19210 0.19220 0.19819 0.19819 Alpha virt. eigenvalues -- 0.22610 0.22610 0.31692 0.32001 0.32001 Alpha virt. eigenvalues -- 0.32864 0.34852 0.36607 0.36607 0.38540 Alpha virt. eigenvalues -- 0.38540 0.39038 0.39038 0.39488 0.40117 Alpha virt. eigenvalues -- 0.40117 0.41914 0.42412 0.42936 0.42936 Alpha virt. eigenvalues -- 0.43092 0.43092 0.43513 0.43513 0.43886 Alpha virt. eigenvalues -- 0.44479 0.45794 0.47192 0.47192 0.47728 Alpha virt. eigenvalues -- 0.47987 0.47987 0.48441 0.49188 0.49188 Alpha virt. eigenvalues -- 0.49871 0.53023 0.53023 0.56729 0.56729 Alpha virt. eigenvalues -- 0.57489 0.61217 0.61217 0.61580 0.62659 Alpha virt. eigenvalues -- 0.65583 0.67288 0.67288 0.67498 0.69011 Alpha virt. eigenvalues -- 0.69011 0.70822 0.70822 0.70914 0.72296 Alpha virt. eigenvalues -- 0.72392 0.72392 0.77140 0.77140 0.77927 Alpha virt. eigenvalues -- 0.78592 0.79242 0.79242 0.80558 0.80558 Alpha virt. eigenvalues -- 0.81623 0.85979 0.86406 0.87938 0.87938 Alpha virt. eigenvalues -- 0.94464 0.94464 0.95945 0.95997 0.95997 Alpha virt. eigenvalues -- 0.96629 1.03852 1.03852 1.07686 1.07686 Alpha virt. eigenvalues -- 1.07961 1.08360 1.10670 1.10670 1.11336 Alpha virt. eigenvalues -- 1.12282 1.12282 1.15095 1.15095 1.15342 Alpha virt. eigenvalues -- 1.15342 1.24968 1.26035 1.26035 1.26286 Alpha virt. eigenvalues -- 1.28957 1.28957 1.29428 1.29428 1.29585 Alpha virt. eigenvalues -- 1.29690 1.32814 1.32814 1.33078 1.34342 Alpha virt. eigenvalues -- 1.34860 1.34860 1.36480 1.36705 1.36705 Alpha virt. eigenvalues -- 1.36890 1.36890 1.37987 1.46167 1.48901 Alpha virt. eigenvalues -- 1.48901 1.55173 1.57394 1.58145 1.58145 Alpha virt. eigenvalues -- 1.62472 1.65540 1.65540 1.68513 1.71735 Alpha virt. eigenvalues -- 1.71867 1.71867 1.75993 1.75993 1.76818 Alpha virt. eigenvalues -- 1.76818 1.76975 1.79963 1.79963 1.86646 Alpha virt. eigenvalues -- 1.86646 1.87673 1.90175 1.92832 1.92832 Alpha virt. eigenvalues -- 1.97649 1.97687 1.97687 1.98295 1.98466 Alpha virt. eigenvalues -- 1.98466 1.99034 2.01752 2.03361 2.03361 Alpha virt. eigenvalues -- 2.05199 2.05199 2.07806 2.07806 2.09630 Alpha virt. eigenvalues -- 2.12466 2.12466 2.12996 2.13238 2.13238 Alpha virt. eigenvalues -- 2.13485 2.14244 2.24361 2.24361 2.29093 Alpha virt. eigenvalues -- 2.33892 2.33892 2.45317 2.45462 2.45462 Alpha virt. eigenvalues -- 2.46111 2.46111 2.47476 2.47770 2.51618 Alpha virt. eigenvalues -- 2.51618 2.52299 2.53963 2.53963 2.58356 Alpha virt. eigenvalues -- 2.58356 2.60073 2.64788 2.64788 2.64977 Alpha virt. eigenvalues -- 2.68172 2.68172 2.69131 2.76767 2.80597 Alpha virt. eigenvalues -- 2.80597 2.88542 2.98946 2.98946 3.15086 Alpha virt. eigenvalues -- 3.24268 3.24268 3.83231 3.93187 3.93187 Alpha virt. eigenvalues -- 3.93267 3.97143 3.97143 4.01057 4.01147 Alpha virt. eigenvalues -- 4.01147 4.05187 4.19348 4.19348 4.20579 Alpha virt. eigenvalues -- 4.20579 4.21714 4.30194 4.50413 4.50413 Alpha virt. eigenvalues -- 4.59383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049080 0.351004 -0.016687 0.004701 -0.000027 0.004701 2 C 0.351004 4.911123 0.488589 -0.027041 -0.029868 -0.027041 3 C -0.016687 0.488589 5.103436 0.490784 -0.026088 -0.037513 4 C 0.004701 -0.027041 0.490784 4.915381 0.516040 -0.029104 5 C -0.000027 -0.029868 -0.026088 0.516040 4.847310 0.516040 6 C 0.004701 -0.027041 -0.037513 -0.029104 0.516040 4.915381 7 C -0.016687 0.488589 -0.059646 -0.037513 -0.026088 0.490784 8 H -0.002610 -0.071787 0.004867 0.000709 0.003938 -0.018761 9 H -0.000116 0.003281 0.000520 0.003540 -0.035567 0.363136 10 H 0.000002 0.000479 0.004020 -0.036414 0.360845 -0.036414 11 H -0.000116 0.003281 -0.034470 0.363136 -0.035567 0.003540 12 H -0.002610 -0.071787 0.366985 -0.018761 0.003938 0.000709 13 C 0.351004 -0.044535 -0.024045 0.000928 -0.000036 -0.000098 14 C -0.016687 -0.024045 -0.059810 0.002760 -0.000058 0.000011 15 C 0.004701 0.000928 0.002760 -0.000205 0.000001 -0.000000 16 C -0.000027 -0.000036 -0.000058 0.000001 -0.000000 0.000000 17 C 0.004701 -0.000098 0.000011 -0.000000 0.000000 -0.000000 18 C -0.016687 0.006364 -0.000899 0.000009 -0.000000 -0.000001 19 H -0.002610 -0.000135 0.000007 0.000000 -0.000000 -0.000000 20 H -0.000116 0.000001 -0.000000 0.000000 0.000000 0.000000 21 H 0.000002 0.000000 0.000001 -0.000000 0.000000 -0.000000 22 H -0.000116 -0.000007 0.000205 0.000000 0.000000 0.000000 23 H -0.002610 0.004760 -0.095882 0.004142 -0.000237 -0.000042 24 C 0.351004 -0.044535 0.006364 -0.000098 -0.000036 0.000928 25 C -0.016687 0.006364 -0.000119 -0.000001 -0.000000 0.000009 26 C 0.004701 -0.000098 -0.000001 -0.000000 0.000000 -0.000000 27 C -0.000027 -0.000036 -0.000000 0.000000 -0.000000 0.000001 28 C 0.004701 0.000928 0.000009 -0.000000 0.000001 -0.000205 29 C -0.016687 -0.024045 -0.000899 0.000011 -0.000058 0.002760 30 H -0.002610 0.004760 -0.000850 -0.000042 -0.000237 0.004142 31 H -0.000116 -0.000007 0.000000 0.000000 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 -0.000000 0.000000 -0.000000 33 H -0.000116 0.000001 -0.000000 0.000000 0.000000 0.000000 34 H -0.002610 -0.000135 0.000016 -0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.016687 -0.002610 -0.000116 0.000002 -0.000116 -0.002610 2 C 0.488589 -0.071787 0.003281 0.000479 0.003281 -0.071787 3 C -0.059646 0.004867 0.000520 0.004020 -0.034470 0.366985 4 C -0.037513 0.000709 0.003540 -0.036414 0.363136 -0.018761 5 C -0.026088 0.003938 -0.035567 0.360845 -0.035567 0.003938 6 C 0.490784 -0.018761 0.363136 -0.036414 0.003540 0.000709 7 C 5.103436 0.366985 -0.034470 0.004020 0.000520 0.004867 8 H 0.366985 0.706368 -0.006654 -0.000155 0.000013 -0.000449 9 H -0.034470 -0.006654 0.526495 -0.003537 -0.000131 0.000013 10 H 0.004020 -0.000155 -0.003537 0.521388 -0.003537 -0.000155 11 H 0.000520 0.000013 -0.000131 -0.003537 0.526495 -0.006654 12 H 0.004867 -0.000449 0.000013 -0.000155 -0.006654 0.706368 13 C 0.006364 -0.000135 0.000001 0.000000 -0.000007 0.004760 14 C -0.000899 0.000007 -0.000000 0.000001 0.000205 -0.095882 15 C 0.000009 0.000000 0.000000 -0.000000 0.000000 0.004142 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000237 17 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000042 18 C -0.000119 0.000016 -0.000000 0.000000 0.000000 -0.000850 19 H 0.000016 -0.000013 0.000000 -0.000000 -0.000000 0.000061 20 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000008 22 H 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000791 23 H -0.000850 0.000061 -0.000000 0.000008 0.000791 -0.051190 24 C -0.024045 0.004760 -0.000007 0.000000 0.000001 -0.000135 25 C -0.000899 -0.000850 0.000000 0.000000 -0.000000 0.000016 26 C 0.000011 -0.000042 0.000000 -0.000000 0.000000 -0.000000 27 C -0.000058 -0.000237 0.000000 0.000000 0.000000 -0.000000 28 C 0.002760 0.004142 0.000000 -0.000000 0.000000 0.000000 29 C -0.059810 -0.095882 0.000205 0.000001 -0.000000 0.000007 30 H -0.095882 -0.051190 0.000791 0.000008 -0.000000 0.000061 31 H 0.000205 0.000791 -0.000001 -0.000000 0.000000 -0.000000 32 H 0.000001 0.000008 -0.000000 -0.000000 0.000000 -0.000000 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 34 H 0.000007 0.000061 -0.000000 -0.000000 0.000000 -0.000013 13 14 15 16 17 18 1 C 0.351004 -0.016687 0.004701 -0.000027 0.004701 -0.016687 2 C -0.044535 -0.024045 0.000928 -0.000036 -0.000098 0.006364 3 C -0.024045 -0.059810 0.002760 -0.000058 0.000011 -0.000899 4 C 0.000928 0.002760 -0.000205 0.000001 -0.000000 0.000009 5 C -0.000036 -0.000058 0.000001 -0.000000 0.000000 -0.000000 6 C -0.000098 0.000011 -0.000000 0.000000 -0.000000 -0.000001 7 C 0.006364 -0.000899 0.000009 -0.000000 -0.000001 -0.000119 8 H -0.000135 0.000007 0.000000 -0.000000 -0.000000 0.000016 9 H 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 0.000001 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000007 0.000205 0.000000 0.000000 0.000000 0.000000 12 H 0.004760 -0.095882 0.004142 -0.000237 -0.000042 -0.000850 13 C 4.911123 0.488589 -0.027041 -0.029868 -0.027041 0.488589 14 C 0.488589 5.103436 0.490784 -0.026088 -0.037513 -0.059646 15 C -0.027041 0.490784 4.915381 0.516040 -0.029104 -0.037513 16 C -0.029868 -0.026088 0.516040 4.847310 0.516040 -0.026088 17 C -0.027041 -0.037513 -0.029104 0.516040 4.915381 0.490784 18 C 0.488589 -0.059646 -0.037513 -0.026088 0.490784 5.103436 19 H -0.071787 0.004867 0.000709 0.003938 -0.018761 0.366985 20 H 0.003281 0.000520 0.003540 -0.035567 0.363136 -0.034470 21 H 0.000479 0.004020 -0.036414 0.360845 -0.036414 0.004020 22 H 0.003281 -0.034470 0.363136 -0.035567 0.003540 0.000520 23 H -0.071787 0.366985 -0.018761 0.003938 0.000709 0.004867 24 C -0.044535 0.006364 -0.000098 -0.000036 0.000928 -0.024045 25 C -0.024045 -0.000899 0.000011 -0.000058 0.002760 -0.059810 26 C 0.000928 0.000009 -0.000000 0.000001 -0.000205 0.002760 27 C -0.000036 -0.000000 0.000000 -0.000000 0.000001 -0.000058 28 C -0.000098 -0.000001 -0.000000 0.000000 -0.000000 0.000011 29 C 0.006364 -0.000119 -0.000001 -0.000000 0.000009 -0.000899 30 H -0.000135 0.000016 -0.000000 -0.000000 0.000000 0.000007 31 H 0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 33 H -0.000007 0.000000 0.000000 0.000000 0.000000 0.000205 34 H 0.004760 -0.000850 -0.000042 -0.000237 0.004142 -0.095882 19 20 21 22 23 24 1 C -0.002610 -0.000116 0.000002 -0.000116 -0.002610 0.351004 2 C -0.000135 0.000001 0.000000 -0.000007 0.004760 -0.044535 3 C 0.000007 -0.000000 0.000001 0.000205 -0.095882 0.006364 4 C 0.000000 0.000000 -0.000000 0.000000 0.004142 -0.000098 5 C -0.000000 0.000000 0.000000 0.000000 -0.000237 -0.000036 6 C -0.000000 0.000000 -0.000000 0.000000 -0.000042 0.000928 7 C 0.000016 -0.000000 0.000000 0.000000 -0.000850 -0.024045 8 H -0.000013 0.000000 -0.000000 -0.000000 0.000061 0.004760 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000007 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000008 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000001 0.000791 0.000001 12 H 0.000061 -0.000000 0.000008 0.000791 -0.051190 -0.000135 13 C -0.071787 0.003281 0.000479 0.003281 -0.071787 -0.044535 14 C 0.004867 0.000520 0.004020 -0.034470 0.366985 0.006364 15 C 0.000709 0.003540 -0.036414 0.363136 -0.018761 -0.000098 16 C 0.003938 -0.035567 0.360845 -0.035567 0.003938 -0.000036 17 C -0.018761 0.363136 -0.036414 0.003540 0.000709 0.000928 18 C 0.366985 -0.034470 0.004020 0.000520 0.004867 -0.024045 19 H 0.706368 -0.006654 -0.000155 0.000013 -0.000449 0.004760 20 H -0.006654 0.526495 -0.003537 -0.000131 0.000013 -0.000007 21 H -0.000155 -0.003537 0.521388 -0.003537 -0.000155 0.000000 22 H 0.000013 -0.000131 -0.003537 0.526495 -0.006654 0.000001 23 H -0.000449 0.000013 -0.000155 -0.006654 0.706368 -0.000135 24 C 0.004760 -0.000007 0.000000 0.000001 -0.000135 4.911123 25 C -0.095882 0.000205 0.000001 -0.000000 0.000007 0.488589 26 C 0.004142 0.000000 -0.000000 0.000000 0.000000 -0.027041 27 C -0.000237 0.000000 0.000000 0.000000 -0.000000 -0.029868 28 C -0.000042 0.000000 -0.000000 0.000000 -0.000000 -0.027041 29 C -0.000850 0.000000 0.000000 -0.000000 0.000016 0.488589 30 H 0.000061 -0.000000 -0.000000 0.000000 -0.000013 -0.071787 31 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.003281 32 H 0.000008 -0.000000 -0.000000 0.000000 -0.000000 0.000479 33 H 0.000791 -0.000001 -0.000000 0.000000 -0.000000 0.003281 34 H -0.051190 0.000791 0.000008 -0.000000 0.000061 -0.071787 25 26 27 28 29 30 1 C -0.016687 0.004701 -0.000027 0.004701 -0.016687 -0.002610 2 C 0.006364 -0.000098 -0.000036 0.000928 -0.024045 0.004760 3 C -0.000119 -0.000001 -0.000000 0.000009 -0.000899 -0.000850 4 C -0.000001 -0.000000 0.000000 -0.000000 0.000011 -0.000042 5 C -0.000000 0.000000 -0.000000 0.000001 -0.000058 -0.000237 6 C 0.000009 -0.000000 0.000001 -0.000205 0.002760 0.004142 7 C -0.000899 0.000011 -0.000058 0.002760 -0.059810 -0.095882 8 H -0.000850 -0.000042 -0.000237 0.004142 -0.095882 -0.051190 9 H 0.000000 0.000000 0.000000 0.000000 0.000205 0.000791 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000008 11 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H 0.000016 -0.000000 -0.000000 0.000000 0.000007 0.000061 13 C -0.024045 0.000928 -0.000036 -0.000098 0.006364 -0.000135 14 C -0.000899 0.000009 -0.000000 -0.000001 -0.000119 0.000016 15 C 0.000011 -0.000000 0.000000 -0.000000 -0.000001 -0.000000 16 C -0.000058 0.000001 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.002760 -0.000205 0.000001 -0.000000 0.000009 0.000000 18 C -0.059810 0.002760 -0.000058 0.000011 -0.000899 0.000007 19 H -0.095882 0.004142 -0.000237 -0.000042 -0.000850 0.000061 20 H 0.000205 0.000000 0.000000 0.000000 0.000000 -0.000000 21 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 23 H 0.000007 0.000000 -0.000000 -0.000000 0.000016 -0.000013 24 C 0.488589 -0.027041 -0.029868 -0.027041 0.488589 -0.071787 25 C 5.103436 0.490784 -0.026088 -0.037513 -0.059646 0.004867 26 C 0.490784 4.915381 0.516040 -0.029104 -0.037513 0.000709 27 C -0.026088 0.516040 4.847310 0.516040 -0.026088 0.003938 28 C -0.037513 -0.029104 0.516040 4.915381 0.490784 -0.018761 29 C -0.059646 -0.037513 -0.026088 0.490784 5.103436 0.366985 30 H 0.004867 0.000709 0.003938 -0.018761 0.366985 0.706368 31 H 0.000520 0.003540 -0.035567 0.363136 -0.034470 -0.006654 32 H 0.004020 -0.036414 0.360845 -0.036414 0.004020 -0.000155 33 H -0.034470 0.363136 -0.035567 0.003540 0.000520 0.000013 34 H 0.366985 -0.018761 0.003938 0.000709 0.004867 -0.000449 31 32 33 34 1 C -0.000116 0.000002 -0.000116 -0.002610 2 C -0.000007 0.000000 0.000001 -0.000135 3 C 0.000000 0.000000 -0.000000 0.000016 4 C 0.000000 -0.000000 0.000000 -0.000000 5 C 0.000000 0.000000 0.000000 -0.000000 6 C 0.000000 -0.000000 0.000000 0.000000 7 C 0.000205 0.000001 -0.000000 0.000007 8 H 0.000791 0.000008 -0.000000 0.000061 9 H -0.000001 -0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 12 H -0.000000 -0.000000 0.000000 -0.000013 13 C 0.000001 0.000000 -0.000007 0.004760 14 C -0.000000 0.000000 0.000000 -0.000850 15 C 0.000000 -0.000000 0.000000 -0.000042 16 C 0.000000 0.000000 0.000000 -0.000237 17 C 0.000000 -0.000000 0.000000 0.004142 18 C -0.000000 0.000001 0.000205 -0.095882 19 H -0.000000 0.000008 0.000791 -0.051190 20 H 0.000000 -0.000000 -0.000001 0.000791 21 H 0.000000 -0.000000 -0.000000 0.000008 22 H -0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 -0.000000 0.000061 24 C 0.003281 0.000479 0.003281 -0.071787 25 C 0.000520 0.004020 -0.034470 0.366985 26 C 0.003540 -0.036414 0.363136 -0.018761 27 C -0.035567 0.360845 -0.035567 0.003938 28 C 0.363136 -0.036414 0.003540 0.000709 29 C -0.034470 0.004020 0.000520 0.004867 30 H -0.006654 -0.000155 0.000013 -0.000449 31 H 0.526495 -0.003537 -0.000131 0.000013 32 H -0.003537 0.521388 -0.003537 -0.000155 33 H -0.000131 -0.003537 0.526495 -0.006654 34 H 0.000013 -0.000155 -0.006654 0.706368 Mulliken charges: 1 1 C -0.013745 2 C 0.094781 3 C -0.111607 4 C -0.152965 5 C -0.094247 6 C -0.152965 7 C -0.111607 8 H 0.156041 9 H 0.182500 10 H 0.189442 11 H 0.182500 12 H 0.156041 13 C 0.094781 14 C -0.111607 15 C -0.152965 16 C -0.094247 17 C -0.152965 18 C -0.111607 19 H 0.156041 20 H 0.182500 21 H 0.189442 22 H 0.182500 23 H 0.156041 24 C 0.094781 25 C -0.111607 26 C -0.152965 27 C -0.094247 28 C -0.152965 29 C -0.111607 30 H 0.156041 31 H 0.182500 32 H 0.189442 33 H 0.182500 34 H 0.156041 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013745 2 C 0.094781 3 C 0.044434 4 C 0.029535 5 C 0.095196 6 C 0.029535 7 C 0.044434 13 C 0.094781 14 C 0.044434 15 C 0.029535 16 C 0.095196 17 C 0.029535 18 C 0.044434 24 C 0.094781 25 C 0.044434 26 C 0.029535 27 C 0.095196 28 C 0.029535 29 C 0.044434 Electronic spatial extent (au): = 5310.8292 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6777 YY= -56.6777 ZZ= -114.8350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.3858 YY= 19.3858 ZZ= -38.7716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 44.3082 ZZZ= 0.0000 XYY= 0.0000 XXY= -44.3082 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2616.9425 YYYY= -2616.9425 ZZZZ= -118.1466 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -872.3142 XXZZ= -670.9974 YYZZ= -670.9974 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.244168451112D+03 E-N=-4.164781423586D+03 KE= 7.251235661285D+02 Symmetry A1 KE= 4.026690233852D+02 Symmetry A2 KE= 8.701973049185D+00 Symmetry B1 KE= 3.034902678468D+02 Symmetry B2 KE= 1.026230184733D+01 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 -0.000000000 -0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.046602703 3 6 -0.030471197 -0.000000000 0.069369089 4 6 -0.019077598 -0.000000000 -0.018039596 5 6 0.000000000 0.000000000 -0.018347633 6 6 0.019077598 -0.000000000 -0.018039596 7 6 0.030471197 -0.000000000 0.069369089 8 1 0.079348665 0.000000000 0.131076011 9 1 0.002740253 0.000000000 -0.002037788 10 1 0.000000000 -0.000000000 -0.002889677 11 1 -0.002740253 0.000000000 -0.002037788 12 1 -0.079348665 0.000000000 0.131076011 13 6 -0.040359125 0.000000000 0.023301351 14 6 0.044839795 0.000000000 -0.061073375 15 6 -0.025161547 -0.000000000 -0.007501887 16 6 -0.015889516 0.000000000 0.009173816 17 6 -0.006083949 0.000000000 0.025541483 18 6 0.075310992 0.000000000 -0.008295714 19 1 0.153189487 -0.000000000 0.003179954 20 1 -0.000394649 -0.000000000 0.003392022 21 1 -0.002502533 -0.000000000 0.001444838 22 1 -0.003134902 0.000000000 -0.001354235 23 1 0.073840823 0.000000000 -0.134255965 24 6 0.040359125 -0.000000000 0.023301351 25 6 -0.075310992 0.000000000 -0.008295714 26 6 0.006083949 0.000000000 0.025541483 27 6 0.015889516 -0.000000000 0.009173816 28 6 0.025161547 -0.000000000 -0.007501887 29 6 -0.044839795 -0.000000000 -0.061073375 30 1 -0.073840823 0.000000000 -0.134255965 31 1 0.003134902 0.000000000 -0.001354235 32 1 0.002502533 0.000000000 0.001444838 33 1 0.000394649 -0.000000000 0.003392022 34 1 -0.153189487 -0.000000000 0.003179954 ------------------------------------------------------------------- Cartesian Forces: Max 0.153189487 RMS 0.042824634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.292895421 RMS 0.070513881 Search for a local minimum. Step number 1 out of a maximum of 187 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 0.00237 0.00237 0.01295 Eigenvalues --- 0.01295 0.01295 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 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23483 0.23483 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 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 0.34813 0.38396 0.38396 Eigenvalues --- 0.38396 0.38584 0.38584 0.38584 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 --- 0.41790 RFO step: Lambda=-8.12139266D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.08664433 RMS(Int)= 0.00059238 Iteration 2 RMS(Cart)= 0.00100041 RMS(Int)= 0.00012096 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00012096 ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.29290 0.00000 0.09235 0.09235 3.00253 R2 2.91018 0.29290 0.00000 0.09235 0.09235 3.00253 R3 2.91018 0.29290 0.00000 0.09235 0.09235 3.00253 R4 2.69191 0.05661 0.00000 0.01626 0.01645 2.70837 R5 2.69191 0.05661 0.00000 0.01626 0.01645 2.70837 R6 2.69191 -0.03070 0.00000 -0.00863 -0.00863 2.68328 R7 2.05980 -0.13426 0.00000 -0.04003 -0.04003 2.01977 R8 2.69191 -0.09105 0.00000 -0.02595 -0.02614 2.66577 R9 2.05980 -0.00339 0.00000 -0.00101 -0.00101 2.05879 R10 2.69191 -0.09105 0.00000 -0.02595 -0.02614 2.66577 R11 2.05980 -0.00289 0.00000 -0.00086 -0.00086 2.05894 R12 2.69191 -0.03070 0.00000 -0.00863 -0.00863 2.68328 R13 2.05980 -0.00339 0.00000 -0.00101 -0.00101 2.05879 R14 2.05980 -0.13426 0.00000 -0.04003 -0.04003 2.01977 R15 2.69191 0.05661 0.00000 0.01626 0.01645 2.70837 R16 2.69191 0.05661 0.00000 0.01626 0.01645 2.70837 R17 2.69191 -0.03070 0.00000 -0.00863 -0.00863 2.68328 R18 2.05980 -0.13426 0.00000 -0.04003 -0.04003 2.01977 R19 2.69191 -0.09105 0.00000 -0.02595 -0.02614 2.66577 R20 2.05980 -0.00339 0.00000 -0.00101 -0.00101 2.05879 R21 2.69191 -0.09105 0.00000 -0.02595 -0.02614 2.66577 R22 2.05980 -0.00289 0.00000 -0.00086 -0.00086 2.05894 R23 2.69191 -0.03070 0.00000 -0.00863 -0.00863 2.68328 R24 2.05980 -0.00339 0.00000 -0.00101 -0.00101 2.05879 R25 2.05980 -0.13426 0.00000 -0.04003 -0.04003 2.01977 R26 2.69191 0.05661 0.00000 0.01626 0.01645 2.70837 R27 2.69191 0.05661 0.00000 0.01626 0.01645 2.70837 R28 2.69191 -0.03070 0.00000 -0.00863 -0.00863 2.68328 R29 2.05980 -0.13426 0.00000 -0.04003 -0.04003 2.01977 R30 2.69191 -0.09105 0.00000 -0.02595 -0.02614 2.66577 R31 2.05980 -0.00339 0.00000 -0.00101 -0.00101 2.05879 R32 2.69191 -0.09105 0.00000 -0.02595 -0.02614 2.66577 R33 2.05980 -0.00289 0.00000 -0.00086 -0.00086 2.05894 R34 2.69191 -0.03070 0.00000 -0.00863 -0.00863 2.68328 R35 2.05980 -0.00339 0.00000 -0.00101 -0.00101 2.05879 R36 2.05980 -0.13426 0.00000 -0.04003 -0.04003 2.01977 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A4 2.09440 0.11518 0.00000 0.03729 0.03708 2.13148 A5 2.09440 0.11518 0.00000 0.03729 0.03708 2.13148 A6 2.09440 -0.23035 0.00000 -0.07457 -0.07416 2.02023 A7 2.09440 0.11345 0.00000 0.03809 0.03828 2.13268 A8 2.09440 0.01933 0.00000 0.00802 0.00792 2.10232 A9 2.09440 -0.13277 0.00000 -0.04611 -0.04621 2.04819 A10 2.09440 0.02535 0.00000 0.00772 0.00752 2.10191 A11 2.09440 -0.01308 0.00000 -0.00400 -0.00390 2.09049 A12 2.09440 -0.01227 0.00000 -0.00371 -0.00361 2.09078 A13 2.09440 -0.04725 0.00000 -0.01704 -0.01744 2.07696 A14 2.09440 0.02363 0.00000 0.00852 0.00872 2.10311 A15 2.09440 0.02363 0.00000 0.00852 0.00872 2.10311 A16 2.09440 0.02535 0.00000 0.00772 0.00752 2.10191 A17 2.09440 -0.01227 0.00000 -0.00371 -0.00361 2.09078 A18 2.09440 -0.01308 0.00000 -0.00400 -0.00390 2.09049 A19 2.09440 0.11345 0.00000 0.03809 0.03828 2.13268 A20 2.09440 0.01933 0.00000 0.00802 0.00792 2.10232 A21 2.09440 -0.13277 0.00000 -0.04611 -0.04621 2.04819 A22 2.09440 0.11518 0.00000 0.03729 0.03708 2.13148 A23 2.09440 0.11518 0.00000 0.03729 0.03708 2.13148 A24 2.09440 -0.23035 0.00000 -0.07457 -0.07416 2.02023 A25 2.09440 0.11345 0.00000 0.03809 0.03828 2.13268 A26 2.09440 0.01933 0.00000 0.00802 0.00792 2.10232 A27 2.09440 -0.13277 0.00000 -0.04611 -0.04621 2.04819 A28 2.09440 0.02535 0.00000 0.00772 0.00752 2.10191 A29 2.09440 -0.01308 0.00000 -0.00400 -0.00390 2.09049 A30 2.09440 -0.01227 0.00000 -0.00371 -0.00361 2.09078 A31 2.09440 -0.04725 0.00000 -0.01704 -0.01744 2.07696 A32 2.09440 0.02363 0.00000 0.00852 0.00872 2.10311 A33 2.09440 0.02363 0.00000 0.00852 0.00872 2.10311 A34 2.09440 0.02535 0.00000 0.00772 0.00752 2.10191 A35 2.09440 -0.01227 0.00000 -0.00371 -0.00361 2.09078 A36 2.09440 -0.01308 0.00000 -0.00400 -0.00390 2.09049 A37 2.09440 0.11345 0.00000 0.03809 0.03828 2.13268 A38 2.09440 0.01933 0.00000 0.00802 0.00792 2.10232 A39 2.09440 -0.13277 0.00000 -0.04611 -0.04621 2.04819 A40 2.09440 0.11518 0.00000 0.03729 0.03708 2.13148 A41 2.09440 0.11518 0.00000 0.03729 0.03708 2.13148 A42 2.09440 -0.23035 0.00000 -0.07457 -0.07416 2.02023 A43 2.09440 0.11345 0.00000 0.03809 0.03828 2.13268 A44 2.09440 0.01933 0.00000 0.00802 0.00792 2.10232 A45 2.09440 -0.13277 0.00000 -0.04611 -0.04621 2.04819 A46 2.09440 0.02535 0.00000 0.00772 0.00752 2.10191 A47 2.09440 -0.01308 0.00000 -0.00400 -0.00390 2.09049 A48 2.09440 -0.01227 0.00000 -0.00371 -0.00361 2.09078 A49 2.09440 -0.04725 0.00000 -0.01704 -0.01744 2.07696 A50 2.09440 0.02363 0.00000 0.00852 0.00872 2.10311 A51 2.09440 0.02363 0.00000 0.00852 0.00872 2.10311 A52 2.09440 0.02535 0.00000 0.00772 0.00752 2.10191 A53 2.09440 -0.01227 0.00000 -0.00371 -0.00361 2.09078 A54 2.09440 -0.01308 0.00000 -0.00400 -0.00390 2.09049 A55 2.09440 0.11345 0.00000 0.03809 0.03828 2.13268 A56 2.09440 0.01933 0.00000 0.00802 0.00792 2.10232 A57 2.09440 -0.13277 0.00000 -0.04611 -0.04621 2.04819 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.292895 0.000450 NO RMS Force 0.070514 0.000300 NO Maximum Displacement 0.286340 0.001800 NO RMS Displacement 0.086250 0.001200 NO Predicted change in Energy=-2.689062D-01 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 1.588869 3 6 0 1.213772 -0.000000 2.350995 4 6 0 1.215477 -0.000000 3.770926 5 6 0 0.000000 -0.000000 4.486884 6 6 0 -1.215477 0.000000 3.770926 7 6 0 -1.213772 0.000000 2.350995 8 1 0 -2.162499 0.000000 1.858775 9 1 0 -2.161749 0.000000 4.310835 10 1 0 0.000000 -0.000000 5.576428 11 1 0 2.161749 -0.000000 4.310835 12 1 0 2.162499 -0.000000 1.858775 13 6 0 1.376001 -0.000000 -0.794435 14 6 0 2.642908 -0.000000 -0.124340 15 6 0 3.873456 -0.000000 -0.832829 16 6 0 3.885756 -0.000000 -2.243442 17 6 0 2.657979 -0.000000 -2.938097 18 6 0 1.429136 -0.000000 -2.226655 19 1 0 0.528496 0.000000 -2.802166 20 1 0 2.652418 -0.000000 -4.027547 21 1 0 4.829328 -0.000000 -2.788214 22 1 0 4.814167 -0.000000 -0.283287 23 1 0 2.690996 -0.000000 0.943392 24 6 0 -1.376001 0.000000 -0.794435 25 6 0 -1.429136 0.000000 -2.226655 26 6 0 -2.657979 0.000000 -2.938097 27 6 0 -3.885756 0.000000 -2.243442 28 6 0 -3.873456 0.000000 -0.832829 29 6 0 -2.642908 0.000000 -0.124340 30 1 0 -2.690996 0.000000 0.943392 31 1 0 -4.814167 0.000000 -0.283287 32 1 0 -4.829328 0.000000 -2.788214 33 1 0 -2.652418 0.000000 -4.027547 34 1 0 -0.528496 0.000000 -2.802166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588869 0.000000 3 C 2.645831 1.433206 0.000000 4 C 3.961977 2.497750 1.419931 0.000000 5 C 4.486884 2.898015 2.456677 1.410667 0.000000 6 C 3.961977 2.497750 2.813797 2.430954 1.410667 7 C 2.645831 1.433206 2.427544 2.813797 2.456677 8 H 2.851569 2.179278 3.411963 3.881629 3.403434 9 H 4.822495 3.475954 3.903218 3.420111 2.168906 10 H 5.576428 3.987559 3.446253 2.176516 1.089544 11 H 4.822495 3.475954 2.177069 1.089465 2.168906 12 H 2.851569 2.179278 1.068815 2.133816 3.403434 13 C 1.588869 2.752003 3.149611 4.568182 5.457628 14 C 2.645831 3.149611 2.858272 4.148573 5.314918 15 C 3.961977 4.568182 4.148573 5.315958 6.580502 16 C 4.486884 5.457628 5.314918 6.580502 7.771511 17 C 3.961977 5.249597 5.482721 6.862346 7.886393 18 C 2.645831 4.074390 4.582714 6.001385 6.863967 19 H 2.851569 4.422726 5.198527 6.608894 7.308185 20 H 4.822495 6.211236 6.538770 7.929753 8.918008 21 H 5.576428 6.517766 6.283607 7.488807 8.732094 22 H 4.822495 5.165382 4.461198 5.420997 6.777222 23 H 2.851569 2.767327 2.040475 3.189373 4.449471 24 C 1.588869 2.752003 4.074390 5.249597 5.457628 25 C 2.645831 4.074390 5.285816 6.554765 6.863967 26 C 3.961977 5.249597 6.554765 7.746912 7.886393 27 C 4.486884 5.457628 6.863967 7.886393 7.771511 28 C 3.961977 4.568182 6.001385 6.862346 6.580502 29 C 2.645831 3.149611 4.582714 5.482721 5.314918 30 H 2.851569 2.767327 4.150730 4.822393 4.449471 31 H 4.822495 5.165382 6.578411 7.265896 6.777222 32 H 5.576428 6.517766 7.932877 8.919752 8.732094 33 H 4.822495 6.211236 7.458769 8.704986 8.918008 34 H 2.851569 4.422726 5.439722 6.800513 7.308185 6 7 8 9 10 6 C 0.000000 7 C 1.419931 0.000000 8 H 2.133816 1.068815 0.000000 9 H 1.089465 2.177069 2.452060 0.000000 10 H 2.176516 3.446253 4.300855 2.504973 0.000000 11 H 3.420111 3.903218 4.971089 4.323499 2.504973 12 H 3.881629 3.411963 4.324998 4.971089 4.300855 13 C 5.249597 4.074390 4.422726 6.211236 6.517766 14 C 5.482721 4.582714 5.198527 6.538770 6.283607 15 C 6.862346 6.001385 6.608894 7.929753 7.488807 16 C 7.886393 6.863967 7.308185 8.918008 8.732094 17 C 7.746912 6.554765 6.800513 8.704986 8.919752 18 C 6.554765 5.285816 5.439722 7.458769 7.932877 19 H 6.800513 5.439722 5.381991 7.604749 8.395246 20 H 8.704986 7.458769 7.604749 9.628334 9.963516 21 H 8.919752 7.932877 8.395246 9.963516 9.658657 22 H 7.265896 6.578411 7.298102 8.352806 7.583698 23 H 4.822393 4.150730 4.939062 5.906675 5.357843 24 C 4.568182 3.149611 2.767327 5.165382 6.517766 25 C 6.001385 4.582714 4.150730 6.578411 7.932877 26 C 6.862346 5.482721 4.822393 7.265896 8.919752 27 C 6.580502 5.314918 4.449471 6.777222 8.732094 28 C 5.315958 4.148573 3.189373 5.420997 7.488807 29 C 4.148573 2.858272 2.040475 4.461198 6.283607 30 H 3.189373 2.040475 1.056993 3.408779 5.357843 31 H 5.420997 4.461198 3.408779 5.304835 7.583698 32 H 7.488807 6.283607 5.357843 7.583698 9.658657 33 H 7.929753 6.538770 5.906675 8.352806 9.963516 34 H 6.608894 5.198527 4.939062 7.298102 8.395246 11 12 13 14 15 11 H 0.000000 12 H 2.452060 0.000000 13 C 5.165382 2.767327 0.000000 14 C 4.461198 2.040475 1.433206 0.000000 15 C 5.420997 3.189373 2.497750 1.419931 0.000000 16 C 6.777222 4.449471 2.898015 2.456677 1.410667 17 C 7.265896 4.822393 2.497750 2.813797 2.430954 18 C 6.578411 4.150730 1.433206 2.427544 2.813797 19 H 7.298102 4.939062 2.179278 3.411963 3.881629 20 H 8.352806 5.906675 3.475954 3.903218 3.420111 21 H 7.583698 5.357843 3.987559 3.446253 2.176516 22 H 5.304835 3.408779 3.475954 2.177069 1.089465 23 H 3.408779 1.056993 2.179278 1.068815 2.133816 24 C 6.211236 4.422726 2.752003 4.074390 5.249597 25 C 7.458769 5.439722 3.149611 4.582714 5.482721 26 C 8.704986 6.800513 4.568182 6.001385 6.862346 27 C 8.918008 7.308185 5.457628 6.863967 7.886393 28 C 7.929753 6.608894 5.249597 6.554765 7.746912 29 C 6.538770 5.198527 4.074390 5.285816 6.554765 30 H 5.906675 4.939062 4.422726 5.439722 6.800513 31 H 8.352806 7.298102 6.211236 7.458769 8.704986 32 H 9.963516 8.395246 6.517766 7.932877 8.919752 33 H 9.628334 7.604749 5.165382 6.578411 7.265896 34 H 7.604749 5.381991 2.767327 4.150730 4.822393 16 17 18 19 20 16 C 0.000000 17 C 1.410667 0.000000 18 C 2.456677 1.419931 0.000000 19 H 3.403434 2.133816 1.068815 0.000000 20 H 2.168906 1.089465 2.177069 2.452060 0.000000 21 H 1.089544 2.176516 3.446253 4.300855 2.504973 22 H 2.168906 3.420111 3.903218 4.971089 4.323499 23 H 3.403434 3.881629 3.411963 4.324998 4.971089 24 C 5.457628 4.568182 3.149611 2.767327 5.165382 25 C 5.314918 4.148573 2.858272 2.040475 4.461198 26 C 6.580502 5.315958 4.148573 3.189373 5.420997 27 C 7.771511 6.580502 5.314918 4.449471 6.777222 28 C 7.886393 6.862346 5.482721 4.822393 7.265896 29 C 6.863967 6.001385 4.582714 4.150730 6.578411 30 H 7.308185 6.608894 5.198527 4.939062 7.298102 31 H 8.918008 7.929753 6.538770 5.906675 8.352806 32 H 8.732094 7.488807 6.283607 5.357843 7.583698 33 H 6.777222 5.420997 4.461198 3.408779 5.304835 34 H 4.449471 3.189373 2.040475 1.056993 3.408779 21 22 23 24 25 21 H 0.000000 22 H 2.504973 0.000000 23 H 4.300855 2.452060 0.000000 24 C 6.517766 6.211236 4.422726 0.000000 25 C 6.283607 6.538770 5.198527 1.433206 0.000000 26 C 7.488807 7.929753 6.608894 2.497750 1.419931 27 C 8.732094 8.918008 7.308185 2.898015 2.456677 28 C 8.919752 8.704986 6.800513 2.497750 2.813797 29 C 7.932877 7.458769 5.439722 1.433206 2.427544 30 H 8.395246 7.604749 5.381991 2.179278 3.411963 31 H 9.963516 9.628334 7.604749 3.475954 3.903218 32 H 9.658657 9.963516 8.395246 3.987559 3.446253 33 H 7.583698 8.352806 7.298102 3.475954 2.177069 34 H 5.357843 5.906675 4.939062 2.179278 1.068815 26 27 28 29 30 26 C 0.000000 27 C 1.410667 0.000000 28 C 2.430954 1.410667 0.000000 29 C 2.813797 2.456677 1.419931 0.000000 30 H 3.881629 3.403434 2.133816 1.068815 0.000000 31 H 3.420111 2.168906 1.089465 2.177069 2.452060 32 H 2.176516 1.089544 2.176516 3.446253 4.300855 33 H 1.089465 2.168906 3.420111 3.903218 4.971089 34 H 2.133816 3.403434 3.881629 3.411963 4.324998 31 32 33 34 31 H 0.000000 32 H 2.504973 0.000000 33 H 4.323499 2.504973 0.000000 34 H 4.971089 4.300855 2.452060 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 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 0.000000 0.000000 2 6 0 0.000000 1.588869 0.000000 3 6 0 1.213772 2.350995 0.000000 4 6 0 1.215477 3.770926 0.000000 5 6 0 0.000000 4.486884 0.000000 6 6 0 -1.215477 3.770926 -0.000000 7 6 0 -1.213772 2.350995 -0.000000 8 1 0 -2.162499 1.858775 -0.000000 9 1 0 -2.161749 4.310835 0.000000 10 1 0 0.000000 5.576428 0.000000 11 1 0 2.161749 4.310835 0.000000 12 1 0 2.162499 1.858775 0.000000 13 6 0 1.376001 -0.794435 0.000000 14 6 0 2.642908 -0.124340 -0.000000 15 6 0 3.873456 -0.832829 -0.000000 16 6 0 3.885756 -2.243442 0.000000 17 6 0 2.657979 -2.938097 0.000000 18 6 0 1.429136 -2.226655 0.000000 19 1 0 0.528496 -2.802166 -0.000000 20 1 0 2.652418 -4.027547 -0.000000 21 1 0 4.829328 -2.788214 0.000000 22 1 0 4.814167 -0.283287 0.000000 23 1 0 2.690996 0.943392 0.000000 24 6 0 -1.376001 -0.794435 0.000000 25 6 0 -1.429136 -2.226655 0.000000 26 6 0 -2.657979 -2.938097 0.000000 27 6 0 -3.885756 -2.243442 0.000000 28 6 0 -3.873456 -0.832829 0.000000 29 6 0 -2.642908 -0.124340 0.000000 30 1 0 -2.690996 0.943392 0.000000 31 1 0 -4.814167 -0.283287 0.000000 32 1 0 -4.829328 -2.788214 0.000000 33 1 0 -2.652418 -4.027547 -0.000000 34 1 0 -0.528496 -2.802166 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3697409 0.3697409 0.1848704 Standard basis: 6-31G(d) (6D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 111 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 128 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1224.8601200393 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 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= 315 RedAO= T EigKep= 3.89D-04 NBF= 128 35 111 41 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 128 35 111 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/473902/Gau-11386.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') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (A2") (A2') (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (A2') (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A2') (A2") (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (E') (E') (A2') (A1') (A2') (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E") (E") (E") (E") (A2") (E') (E') (A2') (A1") (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A2') (A1') (A2') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A1') (A2") (E") (E") (A1") (A2") (E") (E") (A1") (E") (E") (E') (E') (A2') (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (E") (E") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1") (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E") (E") (E') (E') (A2') (E") (E") (A1") (E") (E") (A2") (A2") (E") (E") (A1') (E') (E') (A1") (E') (E') (E") (E") (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') 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) = -732.649992383 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0111 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 -0.000000000 -0.000000000 0.000000000 2 6 -0.000000000 0.000000000 -0.038258002 3 6 -0.019896824 -0.000000000 0.036468162 4 6 -0.011522029 -0.000000000 -0.018169839 5 6 0.000000000 0.000000000 -0.012538599 6 6 0.011522029 -0.000000000 -0.018169839 7 6 0.019896824 -0.000000000 0.036468162 8 1 0.021338308 0.000000000 0.039315156 9 1 0.001814250 0.000000000 -0.003069393 10 1 0.000000000 -0.000000000 -0.002729364 11 1 -0.001814250 0.000000000 -0.003069393 12 1 -0.021338308 0.000000000 0.039315156 13 6 -0.033132401 0.000000000 0.019129001 14 6 0.021633943 0.000000000 -0.035465235 15 6 -0.021496556 -0.000000000 -0.000893450 16 6 -0.010858745 0.000000000 0.006269299 17 6 -0.009974528 0.000000000 0.019063289 18 6 0.041530766 0.000000000 -0.001002926 19 1 0.044717078 -0.000000000 -0.001178061 20 1 -0.001751047 -0.000000000 0.003105883 21 1 -0.002363699 -0.000000000 0.001364682 22 1 -0.003565297 0.000000000 -0.000036490 23 1 0.023378770 0.000000000 -0.038137095 24 6 0.033132401 -0.000000000 0.019129001 25 6 -0.041530766 0.000000000 -0.001002926 26 6 0.009974528 0.000000000 0.019063289 27 6 0.010858745 -0.000000000 0.006269299 28 6 0.021496556 -0.000000000 -0.000893450 29 6 -0.021633943 -0.000000000 -0.035465235 30 1 -0.023378770 0.000000000 -0.038137095 31 1 0.003565297 0.000000000 -0.000036490 32 1 0.002363699 0.000000000 0.001364682 33 1 0.001751047 -0.000000000 0.003105883 34 1 -0.044717078 -0.000000000 -0.001178061 ------------------------------------------------------------------- Cartesian Forces: Max 0.044717078 RMS 0.017178301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070057746 RMS 0.020381660 Search for a local minimum. Step number 2 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.63D-01 DEPred=-2.69D-01 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 6.05D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17170843 RMS(Int)= 0.00238893 Iteration 2 RMS(Cart)= 0.00394213 RMS(Int)= 0.00071019 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00071016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071016 ClnCor: largest displacement from symmetrization is 2.61D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00253 0.05556 0.18470 0.00000 0.18470 3.18723 R2 3.00253 0.05556 0.18470 0.00000 0.18470 3.18723 R3 3.00253 0.05556 0.18470 0.00000 0.18470 3.18723 R4 2.70837 0.01037 0.03290 0.00000 0.03393 2.74230 R5 2.70837 0.01037 0.03290 0.00000 0.03393 2.74230 R6 2.68328 -0.02884 -0.01727 0.00000 -0.01726 2.66602 R7 2.01977 -0.03705 -0.08007 0.00000 -0.08007 1.93970 R8 2.66577 -0.03607 -0.05228 0.00000 -0.05337 2.61240 R9 2.05879 -0.00310 -0.00202 0.00000 -0.00202 2.05677 R10 2.66577 -0.03607 -0.05228 0.00000 -0.05337 2.61240 R11 2.05894 -0.00273 -0.00172 0.00000 -0.00172 2.05722 R12 2.68328 -0.02884 -0.01727 0.00000 -0.01726 2.66602 R13 2.05879 -0.00310 -0.00202 0.00000 -0.00202 2.05677 R14 2.01977 -0.03705 -0.08007 0.00000 -0.08007 1.93970 R15 2.70837 0.01037 0.03290 0.00000 0.03393 2.74230 R16 2.70837 0.01037 0.03290 0.00000 0.03393 2.74230 R17 2.68328 -0.02884 -0.01727 0.00000 -0.01726 2.66602 R18 2.01977 -0.03705 -0.08007 0.00000 -0.08007 1.93970 R19 2.66577 -0.03607 -0.05228 0.00000 -0.05337 2.61240 R20 2.05879 -0.00310 -0.00202 0.00000 -0.00202 2.05677 R21 2.66577 -0.03607 -0.05228 0.00000 -0.05337 2.61240 R22 2.05894 -0.00273 -0.00172 0.00000 -0.00172 2.05722 R23 2.68328 -0.02884 -0.01727 0.00000 -0.01726 2.66602 R24 2.05879 -0.00310 -0.00202 0.00000 -0.00202 2.05677 R25 2.01977 -0.03705 -0.08007 0.00000 -0.08007 1.93970 R26 2.70837 0.01037 0.03290 0.00000 0.03393 2.74230 R27 2.70837 0.01037 0.03290 0.00000 0.03393 2.74230 R28 2.68328 -0.02884 -0.01727 0.00000 -0.01726 2.66602 R29 2.01977 -0.03705 -0.08007 0.00000 -0.08007 1.93970 R30 2.66577 -0.03607 -0.05228 0.00000 -0.05337 2.61240 R31 2.05879 -0.00310 -0.00202 0.00000 -0.00202 2.05677 R32 2.66577 -0.03607 -0.05228 0.00000 -0.05337 2.61240 R33 2.05894 -0.00273 -0.00172 0.00000 -0.00172 2.05722 R34 2.68328 -0.02884 -0.01727 0.00000 -0.01726 2.66602 R35 2.05879 -0.00310 -0.00202 0.00000 -0.00202 2.05677 R36 2.01977 -0.03705 -0.08007 0.00000 -0.08007 1.93970 A1 2.09440 -0.00000 0.00000 0.00000 -0.00000 2.09440 A2 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.13148 0.03503 0.07416 0.00000 0.07292 2.20440 A5 2.13148 0.03503 0.07416 0.00000 0.07292 2.20440 A6 2.02023 -0.07006 -0.14833 0.00000 -0.14584 1.87439 A7 2.13268 0.03508 0.07657 0.00000 0.07767 2.21034 A8 2.10232 0.00778 0.01585 0.00000 0.01530 2.11762 A9 2.04819 -0.04286 -0.09242 0.00000 -0.09297 1.95522 A10 2.10191 0.00771 0.01504 0.00000 0.01386 2.11578 A11 2.09049 -0.00567 -0.00781 0.00000 -0.00722 2.08327 A12 2.09078 -0.00203 -0.00723 0.00000 -0.00664 2.08414 A13 2.07696 -0.01551 -0.03488 0.00000 -0.03722 2.03974 A14 2.10311 0.00776 0.01744 0.00000 0.01861 2.12172 A15 2.10311 0.00776 0.01744 0.00000 0.01861 2.12172 A16 2.10191 0.00771 0.01504 0.00000 0.01386 2.11578 A17 2.09078 -0.00203 -0.00723 0.00000 -0.00664 2.08414 A18 2.09049 -0.00567 -0.00781 0.00000 -0.00722 2.08327 A19 2.13268 0.03508 0.07657 0.00000 0.07767 2.21034 A20 2.10232 0.00778 0.01585 0.00000 0.01530 2.11762 A21 2.04819 -0.04286 -0.09242 0.00000 -0.09297 1.95522 A22 2.13148 0.03503 0.07416 0.00000 0.07292 2.20440 A23 2.13148 0.03503 0.07416 0.00000 0.07292 2.20440 A24 2.02023 -0.07006 -0.14833 0.00000 -0.14584 1.87439 A25 2.13268 0.03508 0.07657 0.00000 0.07767 2.21034 A26 2.10232 0.00778 0.01585 0.00000 0.01530 2.11762 A27 2.04819 -0.04286 -0.09242 0.00000 -0.09297 1.95522 A28 2.10191 0.00771 0.01504 0.00000 0.01386 2.11578 A29 2.09049 -0.00567 -0.00781 0.00000 -0.00722 2.08327 A30 2.09078 -0.00203 -0.00723 0.00000 -0.00664 2.08414 A31 2.07696 -0.01551 -0.03488 0.00000 -0.03722 2.03974 A32 2.10311 0.00776 0.01744 0.00000 0.01861 2.12172 A33 2.10311 0.00776 0.01744 0.00000 0.01861 2.12172 A34 2.10191 0.00771 0.01504 0.00000 0.01386 2.11578 A35 2.09078 -0.00203 -0.00723 0.00000 -0.00664 2.08414 A36 2.09049 -0.00567 -0.00781 0.00000 -0.00722 2.08327 A37 2.13268 0.03508 0.07657 0.00000 0.07767 2.21034 A38 2.10232 0.00778 0.01585 0.00000 0.01530 2.11762 A39 2.04819 -0.04286 -0.09242 0.00000 -0.09297 1.95522 A40 2.13148 0.03503 0.07416 0.00000 0.07292 2.20440 A41 2.13148 0.03503 0.07416 0.00000 0.07292 2.20440 A42 2.02023 -0.07006 -0.14833 0.00000 -0.14584 1.87439 A43 2.13268 0.03508 0.07657 0.00000 0.07767 2.21034 A44 2.10232 0.00778 0.01585 0.00000 0.01530 2.11762 A45 2.04819 -0.04286 -0.09242 0.00000 -0.09297 1.95522 A46 2.10191 0.00771 0.01504 0.00000 0.01386 2.11578 A47 2.09049 -0.00567 -0.00781 0.00000 -0.00722 2.08327 A48 2.09078 -0.00203 -0.00723 0.00000 -0.00664 2.08414 A49 2.07696 -0.01551 -0.03488 0.00000 -0.03722 2.03974 A50 2.10311 0.00776 0.01744 0.00000 0.01861 2.12172 A51 2.10311 0.00776 0.01744 0.00000 0.01861 2.12172 A52 2.10191 0.00771 0.01504 0.00000 0.01386 2.11578 A53 2.09078 -0.00203 -0.00723 0.00000 -0.00664 2.08414 A54 2.09049 -0.00567 -0.00781 0.00000 -0.00722 2.08327 A55 2.13268 0.03508 0.07657 0.00000 0.07767 2.21034 A56 2.10232 0.00778 0.01585 0.00000 0.01530 2.11762 A57 2.04819 -0.04286 -0.09242 0.00000 -0.09297 1.95522 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.070058 0.000450 NO RMS Force 0.020382 0.000300 NO Maximum Displacement 0.560121 0.001800 NO RMS Displacement 0.169998 0.001200 NO Predicted change in Energy=-2.498675D-01 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 1.686608 3 6 0 1.169492 -0.000000 2.545773 4 6 0 1.177880 -0.000000 3.956545 5 6 0 0.000000 -0.000000 4.680212 6 6 0 -1.177880 0.000000 3.956545 7 6 0 -1.169492 0.000000 2.545773 8 1 0 -2.118714 0.000000 2.155178 9 1 0 -2.129609 0.000000 4.484573 10 1 0 0.000000 -0.000000 5.768844 11 1 0 2.129609 -0.000000 4.484573 12 1 0 2.118714 -0.000000 2.155178 13 6 0 1.460646 -0.000000 -0.843304 14 6 0 2.789449 -0.000000 -0.260077 15 6 0 4.015408 -0.000000 -0.958199 16 6 0 4.053182 -0.000000 -2.340106 17 6 0 2.837529 -0.000000 -2.998346 18 6 0 1.619958 -0.000000 -2.285696 19 1 0 0.807082 -0.000000 -2.912449 20 1 0 2.818950 -0.000000 -4.086582 21 1 0 4.995965 -0.000000 -2.884422 22 1 0 4.948558 -0.000000 -0.397991 23 1 0 2.925796 -0.000000 0.757271 24 6 0 -1.460646 0.000000 -0.843304 25 6 0 -1.619958 0.000000 -2.285696 26 6 0 -2.837529 0.000000 -2.998346 27 6 0 -4.053182 0.000000 -2.340106 28 6 0 -4.015408 0.000000 -0.958199 29 6 0 -2.789449 0.000000 -0.260077 30 1 0 -2.925796 0.000000 0.757271 31 1 0 -4.948558 0.000000 -0.397991 32 1 0 -4.995965 0.000000 -2.884422 33 1 0 -2.818950 0.000000 -4.086582 34 1 0 -0.807082 0.000000 -2.912449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.686608 0.000000 3 C 2.801547 1.451163 0.000000 4 C 4.128153 2.557345 1.410797 0.000000 5 C 4.680212 2.993603 2.433833 1.382423 0.000000 6 C 4.128153 2.557345 2.738691 2.355759 1.382423 7 C 2.801547 1.451163 2.338983 2.738691 2.433833 8 H 3.022208 2.169909 3.311323 3.756654 3.296171 9 H 4.964537 3.516225 3.826619 3.349372 2.138576 10 H 5.768844 4.082236 3.428688 2.161441 1.088632 11 H 4.964537 3.516225 2.163509 1.088394 2.138576 12 H 3.022208 2.169909 1.026444 2.032263 3.296171 13 C 1.686608 2.921292 3.401560 4.808171 5.713380 14 C 2.801547 3.401560 3.239916 4.514095 5.673401 15 C 4.128153 4.808171 4.514095 5.675057 6.922079 16 C 4.680212 5.713380 5.673401 6.922079 8.106365 17 C 4.128153 5.477259 5.789611 7.150171 8.186075 18 C 2.801547 4.289926 4.852423 6.257875 7.151792 19 H 3.022208 4.669337 5.470239 6.878994 7.635436 20 H 4.964537 6.424656 6.834386 8.208837 9.208863 21 H 5.768844 6.771557 6.642960 7.834322 9.065504 22 H 4.964537 5.369710 4.790312 5.760209 7.090584 23 H 3.022208 3.069845 2.506660 3.645623 4.893848 24 C 1.686608 2.921292 4.289926 5.477259 5.713380 25 C 2.801547 4.289926 5.578899 6.840575 7.151792 26 C 4.128153 5.477259 6.840575 8.030816 8.186075 27 C 4.680212 5.713380 7.151792 8.186075 8.106365 28 C 4.128153 4.808171 6.257875 7.150171 6.922079 29 C 2.801547 3.401560 4.852423 5.789611 5.673401 30 H 3.022208 3.069845 4.468793 5.203413 4.893848 31 H 4.964537 5.369710 6.789424 7.516331 7.090584 32 H 5.768844 6.771557 8.215831 9.214944 9.065504 33 H 4.964537 6.424656 7.739237 8.981455 9.208863 34 H 3.022208 4.669337 5.805086 7.150045 7.635436 6 7 8 9 10 6 C 0.000000 7 C 1.410797 0.000000 8 H 2.032263 1.026444 0.000000 9 H 1.088394 2.163509 2.329421 0.000000 10 H 2.161441 3.428688 4.188977 2.486883 0.000000 11 H 3.349372 3.826619 4.845031 4.259218 2.486883 12 H 3.756654 3.311323 4.237427 4.845031 4.188977 13 C 5.477259 4.289926 4.669337 6.424656 6.771557 14 C 5.789611 4.852423 5.470239 6.834386 6.642960 15 C 7.150171 6.257875 6.878994 8.208837 7.834322 16 C 8.186075 7.151792 7.635436 9.208863 9.065504 17 C 8.030816 6.840575 7.150045 8.981455 9.214944 18 C 6.840575 5.578899 5.805086 7.739237 8.215831 19 H 7.150045 5.805086 5.851591 7.958648 8.718728 20 H 8.981455 7.739237 7.958648 9.897117 10.250653 21 H 9.214944 8.215831 8.718728 10.250653 9.991931 22 H 7.516331 6.789424 7.514320 8.598830 7.906838 23 H 5.203413 4.468793 5.234617 6.280915 5.803115 24 C 4.808171 3.401560 3.069845 5.369710 6.771557 25 C 6.257875 4.852423 4.468793 6.789424 8.215831 26 C 7.150171 5.789611 5.203413 7.516331 9.214944 27 C 6.922079 5.673401 4.893848 7.090584 9.065504 28 C 5.675057 4.514095 3.645623 5.760209 7.834322 29 C 4.514095 3.239916 2.506660 4.790312 6.642960 30 H 3.645623 2.506660 1.614164 3.811390 5.803115 31 H 5.760209 4.790312 3.811390 5.637899 7.906838 32 H 7.834322 6.642960 5.803115 7.906838 9.991931 33 H 8.208837 6.834386 6.280915 8.598830 10.250653 34 H 6.878994 5.470239 5.234617 7.514320 8.718728 11 12 13 14 15 11 H 0.000000 12 H 2.329421 0.000000 13 C 5.369710 3.069845 0.000000 14 C 4.790312 2.506660 1.451163 0.000000 15 C 5.760209 3.645623 2.557345 1.410797 0.000000 16 C 7.090584 4.893848 2.993603 2.433833 1.382423 17 C 7.516331 5.203413 2.557345 2.738691 2.355759 18 C 6.789424 4.468793 1.451163 2.338983 2.738691 19 H 7.514320 5.234617 2.169909 3.311323 3.756654 20 H 8.598830 6.280915 3.516225 3.826619 3.349372 21 H 7.906838 5.803115 4.082236 3.428688 2.161441 22 H 5.637899 3.811390 3.516225 2.163509 1.088394 23 H 3.811390 1.614164 2.169909 1.026444 2.032263 24 C 6.424656 4.669337 2.921292 4.289926 5.477259 25 C 7.739237 5.805086 3.401560 4.852423 5.789611 26 C 8.981455 7.150045 4.808171 6.257875 7.150171 27 C 9.208863 7.635436 5.713380 7.151792 8.186075 28 C 8.208837 6.878994 5.477259 6.840575 8.030816 29 C 6.834386 5.470239 4.289926 5.578899 6.840575 30 H 6.280915 5.234617 4.669337 5.805086 7.150045 31 H 8.598830 7.514320 6.424656 7.739237 8.981455 32 H 10.250653 8.718728 6.771557 8.215831 9.214944 33 H 9.897117 7.958648 5.369710 6.789424 7.516331 34 H 7.958648 5.851591 3.069845 4.468793 5.203413 16 17 18 19 20 16 C 0.000000 17 C 1.382423 0.000000 18 C 2.433833 1.410797 0.000000 19 H 3.296171 2.032263 1.026444 0.000000 20 H 2.138576 1.088394 2.163509 2.329421 0.000000 21 H 1.088632 2.161441 3.428688 4.188977 2.486883 22 H 2.138576 3.349372 3.826619 4.845031 4.259218 23 H 3.296171 3.756654 3.311323 4.237427 4.845031 24 C 5.713380 4.808171 3.401560 3.069845 5.369710 25 C 5.673401 4.514095 3.239916 2.506660 4.790312 26 C 6.922079 5.675057 4.514095 3.645623 5.760209 27 C 8.106365 6.922079 5.673401 4.893848 7.090584 28 C 8.186075 7.150171 5.789611 5.203413 7.516331 29 C 7.151792 6.257875 4.852423 4.468793 6.789424 30 H 7.635436 6.878994 5.470239 5.234617 7.514320 31 H 9.208863 8.208837 6.834386 6.280915 8.598830 32 H 9.065504 7.834322 6.642960 5.803115 7.906838 33 H 7.090584 5.760209 4.790312 3.811390 5.637899 34 H 4.893848 3.645623 2.506660 1.614164 3.811390 21 22 23 24 25 21 H 0.000000 22 H 2.486883 0.000000 23 H 4.188977 2.329421 0.000000 24 C 6.771557 6.424656 4.669337 0.000000 25 C 6.642960 6.834386 5.470239 1.451163 0.000000 26 C 7.834322 8.208837 6.878994 2.557345 1.410797 27 C 9.065504 9.208863 7.635436 2.993603 2.433833 28 C 9.214944 8.981455 7.150045 2.557345 2.738691 29 C 8.215831 7.739237 5.805086 1.451163 2.338983 30 H 8.718728 7.958648 5.851591 2.169909 3.311323 31 H 10.250653 9.897117 7.958648 3.516225 3.826619 32 H 9.991931 10.250653 8.718728 4.082236 3.428688 33 H 7.906838 8.598830 7.514320 3.516225 2.163509 34 H 5.803115 6.280915 5.234617 2.169909 1.026444 26 27 28 29 30 26 C 0.000000 27 C 1.382423 0.000000 28 C 2.355759 1.382423 0.000000 29 C 2.738691 2.433833 1.410797 0.000000 30 H 3.756654 3.296171 2.032263 1.026444 0.000000 31 H 3.349372 2.138576 1.088394 2.163509 2.329421 32 H 2.161441 1.088632 2.161441 3.428688 4.188977 33 H 1.088394 2.138576 3.349372 3.826619 4.845031 34 H 2.032263 3.296171 3.756654 3.311323 4.237427 31 32 33 34 31 H 0.000000 32 H 2.486883 0.000000 33 H 4.259218 2.486883 0.000000 34 H 4.845031 4.188977 2.329421 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 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 0.000000 0.000000 2 6 0 0.000000 1.686608 -0.000000 3 6 0 1.169492 2.545773 -0.000000 4 6 0 1.177880 3.956545 -0.000000 5 6 0 0.000000 4.680212 -0.000000 6 6 0 -1.177880 3.956545 -0.000000 7 6 0 -1.169492 2.545773 -0.000000 8 1 0 -2.118714 2.155178 0.000000 9 1 0 -2.129609 4.484573 0.000000 10 1 0 0.000000 5.768844 -0.000000 11 1 0 2.129609 4.484573 0.000000 12 1 0 2.118714 2.155178 0.000000 13 6 0 1.460646 -0.843304 0.000000 14 6 0 2.789449 -0.260077 -0.000000 15 6 0 4.015408 -0.958199 -0.000000 16 6 0 4.053182 -2.340106 0.000000 17 6 0 2.837529 -2.998346 0.000000 18 6 0 1.619958 -2.285696 0.000000 19 1 0 0.807082 -2.912449 -0.000000 20 1 0 2.818950 -4.086582 -0.000000 21 1 0 4.995965 -2.884422 0.000000 22 1 0 4.948558 -0.397991 0.000000 23 1 0 2.925796 0.757271 -0.000000 24 6 0 -1.460646 -0.843304 -0.000000 25 6 0 -1.619958 -2.285696 0.000000 26 6 0 -2.837529 -2.998346 0.000000 27 6 0 -4.053182 -2.340106 -0.000000 28 6 0 -4.015408 -0.958199 -0.000000 29 6 0 -2.789449 -0.260077 -0.000000 30 1 0 -2.925796 0.757271 0.000000 31 1 0 -4.948558 -0.397991 0.000000 32 1 0 -4.995965 -2.884422 -0.000000 33 1 0 -2.818950 -4.086582 -0.000000 34 1 0 -0.807082 -2.912449 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3382774 0.3382774 0.1691387 Standard basis: 6-31G(d) (6D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 111 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 128 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1192.0794768106 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 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= 315 RedAO= T EigKep= 4.61D-04 NBF= 128 35 111 41 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 128 35 111 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/473902/Gau-11386.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') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A2") (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1") (E") (E") (A2") (E") (E") (E") (E") (E') (E') (A2') (A2") (A1") (E") (E") (A2") (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (A2') (A1') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A1") (A2") (E") (E") (A1") (E") (E") (A2') (A2') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E") (E") (A1') (E') (E') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1") (E") (E") (A1') (A2') (A2") (E') (E') (E') (E') (A2') (E") (E") (E") (E") (A1") (A2") (E") (E") (A2") (E") (E") (A1') (E') (E') (E') (E') (A1') (A1") (E") (E") (A2') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') 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) = -732.643765236 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0112 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 -0.000000000 -0.000000000 -0.000000000 2 6 -0.000000000 0.000000000 -0.010804195 3 6 -0.025287574 -0.000000000 0.003806646 4 6 0.004633147 -0.000000000 -0.018681933 5 6 0.000000000 0.000000000 0.005175725 6 6 -0.004633147 -0.000000000 -0.018681933 7 6 0.025287574 -0.000000000 0.003806646 8 1 -0.036447443 0.000000000 -0.019181094 9 1 -0.000240242 0.000000000 -0.004925636 10 1 0.000000000 -0.000000000 -0.002136159 11 1 0.000240242 0.000000000 -0.004925636 12 1 0.036447443 0.000000000 -0.019181094 13 6 -0.009356707 0.000000000 0.005402097 14 6 -0.009347135 0.000000000 -0.023803004 15 6 -0.013862456 -0.000000000 0.013353389 16 6 0.004482310 0.000000000 -0.002587863 17 6 -0.018495602 0.000000000 0.005328544 18 6 0.015940439 0.000000000 0.019996358 19 1 -0.034835036 -0.000000000 -0.021973864 20 1 -0.004385847 -0.000000000 0.002254763 21 1 -0.001849968 -0.000000000 0.001068080 22 1 -0.004145605 0.000000000 0.002670874 23 1 0.001612407 0.000000000 0.041154958 24 6 0.009356707 -0.000000000 0.005402097 25 6 -0.015940439 0.000000000 0.019996358 26 6 0.018495602 0.000000000 0.005328544 27 6 -0.004482310 -0.000000000 -0.002587863 28 6 0.013862456 -0.000000000 0.013353389 29 6 0.009347135 -0.000000000 -0.023803004 30 1 -0.001612407 0.000000000 0.041154958 31 1 0.004145605 0.000000000 0.002670874 32 1 0.001849968 0.000000000 0.001068080 33 1 0.004385847 -0.000000000 0.002254763 34 1 0.034835036 -0.000000000 -0.021973864 ------------------------------------------------------------------- Cartesian Forces: Max 0.041154958 RMS 0.012877531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085728664 RMS 0.016810482 Search for a local minimum. Step number 3 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01192 Eigenvalues --- 0.01192 0.01192 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 0.01765 Eigenvalues --- 0.01765 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16466 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22003 0.23384 0.23384 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25837 Eigenvalues --- 0.28519 0.28519 0.32517 0.34810 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 0.37688 0.37861 0.37861 Eigenvalues --- 0.37861 0.38976 0.38976 0.41562 0.41762 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.78786 RFO step: Lambda=-2.17649428D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.56958. Iteration 1 RMS(Cart)= 0.13087414 RMS(Int)= 0.00030466 Iteration 2 RMS(Cart)= 0.00041519 RMS(Int)= 0.00017423 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017423 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18723 -0.08573 -0.10520 -0.08109 -0.18629 3.00094 R2 3.18723 -0.08573 -0.10520 -0.08109 -0.18629 3.00094 R3 3.18723 -0.08573 -0.10520 -0.08109 -0.18629 3.00094 R4 2.74230 -0.02238 -0.01933 -0.01608 -0.03567 2.70663 R5 2.74230 -0.02238 -0.01933 -0.01608 -0.03567 2.70663 R6 2.66602 -0.02216 0.00983 -0.05486 -0.04503 2.62099 R7 1.93970 0.04100 0.04561 0.01363 0.05923 1.99893 R8 2.61240 0.01467 0.03040 -0.02010 0.01057 2.62297 R9 2.05677 -0.00218 0.00115 -0.00672 -0.00557 2.05120 R10 2.61240 0.01467 0.03040 -0.02010 0.01057 2.62297 R11 2.05722 -0.00214 0.00098 -0.00619 -0.00521 2.05201 R12 2.66602 -0.02216 0.00983 -0.05486 -0.04503 2.62099 R13 2.05677 -0.00218 0.00115 -0.00672 -0.00557 2.05120 R14 1.93970 0.04100 0.04561 0.01363 0.05923 1.99893 R15 2.74230 -0.02238 -0.01933 -0.01608 -0.03567 2.70663 R16 2.74230 -0.02238 -0.01933 -0.01608 -0.03567 2.70663 R17 2.66602 -0.02216 0.00983 -0.05486 -0.04503 2.62099 R18 1.93970 0.04100 0.04561 0.01363 0.05923 1.99893 R19 2.61240 0.01467 0.03040 -0.02010 0.01057 2.62297 R20 2.05677 -0.00218 0.00115 -0.00672 -0.00557 2.05120 R21 2.61240 0.01467 0.03040 -0.02010 0.01057 2.62297 R22 2.05722 -0.00214 0.00098 -0.00619 -0.00521 2.05201 R23 2.66602 -0.02216 0.00983 -0.05486 -0.04503 2.62099 R24 2.05677 -0.00218 0.00115 -0.00672 -0.00557 2.05120 R25 1.93970 0.04100 0.04561 0.01363 0.05923 1.99893 R26 2.74230 -0.02238 -0.01933 -0.01608 -0.03567 2.70663 R27 2.74230 -0.02238 -0.01933 -0.01608 -0.03567 2.70663 R28 2.66602 -0.02216 0.00983 -0.05486 -0.04503 2.62099 R29 1.93970 0.04100 0.04561 0.01363 0.05923 1.99893 R30 2.61240 0.01467 0.03040 -0.02010 0.01057 2.62297 R31 2.05677 -0.00218 0.00115 -0.00672 -0.00557 2.05120 R32 2.61240 0.01467 0.03040 -0.02010 0.01057 2.62297 R33 2.05722 -0.00214 0.00098 -0.00619 -0.00521 2.05201 R34 2.66602 -0.02216 0.00983 -0.05486 -0.04503 2.62099 R35 2.05677 -0.00218 0.00115 -0.00672 -0.00557 2.05120 R36 1.93970 0.04100 0.04561 0.01363 0.05923 1.99893 A1 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 -0.00000 -0.00000 0.00000 0.00000 2.09440 A4 2.20440 -0.01950 -0.04153 0.01308 -0.02815 2.17625 A5 2.20440 -0.01950 -0.04153 0.01308 -0.02815 2.17625 A6 1.87439 0.03900 0.08307 -0.02616 0.05631 1.93069 A7 2.21034 -0.01842 -0.04424 0.01626 -0.02825 2.18209 A8 2.11762 0.00546 -0.00871 0.03057 0.02199 2.13961 A9 1.95522 0.01296 0.05295 -0.04682 0.00626 1.96149 A10 2.11578 -0.00391 -0.00790 0.00335 -0.00426 2.11152 A11 2.08327 -0.00260 0.00411 -0.01796 -0.01399 2.06928 A12 2.08414 0.00650 0.00378 0.01461 0.01825 2.10239 A13 2.03974 0.00565 0.02120 -0.01305 0.00872 2.04846 A14 2.12172 -0.00283 -0.01060 0.00653 -0.00436 2.11736 A15 2.12172 -0.00283 -0.01060 0.00653 -0.00436 2.11736 A16 2.11578 -0.00391 -0.00790 0.00335 -0.00426 2.11152 A17 2.08414 0.00650 0.00378 0.01461 0.01825 2.10239 A18 2.08327 -0.00260 0.00411 -0.01796 -0.01399 2.06928 A19 2.21034 -0.01842 -0.04424 0.01626 -0.02825 2.18209 A20 2.11762 0.00546 -0.00871 0.03057 0.02199 2.13961 A21 1.95522 0.01296 0.05295 -0.04682 0.00626 1.96149 A22 2.20440 -0.01950 -0.04153 0.01308 -0.02815 2.17625 A23 2.20440 -0.01950 -0.04153 0.01308 -0.02815 2.17625 A24 1.87439 0.03900 0.08307 -0.02616 0.05631 1.93069 A25 2.21034 -0.01842 -0.04424 0.01626 -0.02825 2.18209 A26 2.11762 0.00546 -0.00871 0.03057 0.02199 2.13961 A27 1.95522 0.01296 0.05295 -0.04682 0.00626 1.96149 A28 2.11578 -0.00391 -0.00790 0.00335 -0.00426 2.11152 A29 2.08327 -0.00260 0.00411 -0.01796 -0.01399 2.06928 A30 2.08414 0.00650 0.00378 0.01461 0.01825 2.10239 A31 2.03974 0.00565 0.02120 -0.01305 0.00872 2.04846 A32 2.12172 -0.00283 -0.01060 0.00653 -0.00436 2.11736 A33 2.12172 -0.00283 -0.01060 0.00653 -0.00436 2.11736 A34 2.11578 -0.00391 -0.00790 0.00335 -0.00426 2.11152 A35 2.08414 0.00650 0.00378 0.01461 0.01825 2.10239 A36 2.08327 -0.00260 0.00411 -0.01796 -0.01399 2.06928 A37 2.21034 -0.01842 -0.04424 0.01626 -0.02825 2.18209 A38 2.11762 0.00546 -0.00871 0.03057 0.02199 2.13961 A39 1.95522 0.01296 0.05295 -0.04682 0.00626 1.96149 A40 2.20440 -0.01950 -0.04153 0.01308 -0.02815 2.17625 A41 2.20440 -0.01950 -0.04153 0.01308 -0.02815 2.17625 A42 1.87439 0.03900 0.08307 -0.02616 0.05631 1.93069 A43 2.21034 -0.01842 -0.04424 0.01626 -0.02825 2.18209 A44 2.11762 0.00546 -0.00871 0.03057 0.02199 2.13961 A45 1.95522 0.01296 0.05295 -0.04682 0.00626 1.96149 A46 2.11578 -0.00391 -0.00790 0.00335 -0.00426 2.11152 A47 2.08327 -0.00260 0.00411 -0.01796 -0.01399 2.06928 A48 2.08414 0.00650 0.00378 0.01461 0.01825 2.10239 A49 2.03974 0.00565 0.02120 -0.01305 0.00872 2.04846 A50 2.12172 -0.00283 -0.01060 0.00653 -0.00436 2.11736 A51 2.12172 -0.00283 -0.01060 0.00653 -0.00436 2.11736 A52 2.11578 -0.00391 -0.00790 0.00335 -0.00426 2.11152 A53 2.08414 0.00650 0.00378 0.01461 0.01825 2.10239 A54 2.08327 -0.00260 0.00411 -0.01796 -0.01399 2.06928 A55 2.21034 -0.01842 -0.04424 0.01626 -0.02825 2.18209 A56 2.11762 0.00546 -0.00871 0.03057 0.02199 2.13961 A57 1.95522 0.01296 0.05295 -0.04682 0.00626 1.96149 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.085729 0.000450 NO RMS Force 0.016810 0.000300 NO Maximum Displacement 0.342189 0.001800 NO RMS Displacement 0.131038 0.001200 NO Predicted change in Energy=-2.908099D-02 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 1.588028 3 6 0 1.177692 -0.000000 2.403189 4 6 0 1.185803 -0.000000 3.790131 5 6 0 0.000000 0.000000 4.511563 6 6 0 -1.185803 0.000000 3.790131 7 6 0 -1.177692 0.000000 2.403189 8 1 0 -2.153399 0.000000 1.994643 9 1 0 -2.142177 0.000000 4.303494 10 1 0 0.000000 0.000000 5.597438 11 1 0 2.142177 -0.000000 4.303494 12 1 0 2.153399 -0.000000 1.994643 13 6 0 1.375273 -0.000000 -0.794014 14 6 0 2.670068 -0.000000 -0.181683 15 6 0 3.875251 -0.000000 -0.868130 16 6 0 3.907128 -0.000000 -2.255781 17 6 0 2.689448 -0.000000 -2.922001 18 6 0 1.492376 -0.000000 -2.221505 19 1 0 0.650712 -0.000000 -2.862220 20 1 0 2.655847 -0.000000 -4.006927 21 1 0 4.847523 -0.000000 -2.798719 22 1 0 4.798024 -0.000000 -0.296567 23 1 0 2.804111 -0.000000 0.867577 24 6 0 -1.375273 0.000000 -0.794014 25 6 0 -1.492376 0.000000 -2.221505 26 6 0 -2.689448 0.000000 -2.922001 27 6 0 -3.907128 0.000000 -2.255781 28 6 0 -3.875251 0.000000 -0.868130 29 6 0 -2.670068 0.000000 -0.181683 30 1 0 -2.804111 0.000000 0.867577 31 1 0 -4.798024 0.000000 -0.296567 32 1 0 -4.847523 0.000000 -2.798719 33 1 0 -2.655847 0.000000 -4.006927 34 1 0 -0.650712 0.000000 -2.862220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.588028 0.000000 3 C 2.676242 1.432286 0.000000 4 C 3.971299 2.501076 1.386966 0.000000 5 C 4.511563 2.923534 2.414995 1.388017 0.000000 6 C 3.971299 2.501076 2.740386 2.371605 1.388017 7 C 2.676242 1.432286 2.355384 2.740386 2.414995 8 H 2.935256 2.191452 3.356051 3.791312 3.312403 9 H 4.807181 3.458711 3.825271 3.367342 2.152258 10 H 5.597438 4.009410 3.404436 2.161594 1.085875 11 H 4.807181 3.458711 2.131055 1.085447 2.152258 12 H 2.935256 2.191452 1.057787 2.039612 3.312403 13 C 1.588028 2.750546 3.203302 4.588059 5.480923 14 C 2.676242 3.203302 2.984753 4.240088 5.399613 15 C 3.971299 4.588059 4.240088 5.378896 6.630133 16 C 4.511563 5.480923 5.399613 6.630133 7.814256 17 C 3.971299 5.251047 5.535616 6.878492 7.905124 18 C 2.676242 4.091422 4.635388 6.019448 6.896477 19 H 2.935256 4.497570 5.291714 6.673836 7.402439 20 H 4.807181 6.193307 6.578338 7.934428 8.922903 21 H 5.597438 6.537739 6.366122 7.537980 8.771471 22 H 4.807181 5.154875 4.516136 5.454287 6.792580 23 H 2.935256 2.895184 2.236816 3.340695 4.598008 24 C 1.588028 2.750546 4.091422 5.251047 5.480923 25 C 2.676242 4.091422 5.340136 6.581216 6.896477 26 C 3.971299 5.251047 6.581216 7.750501 7.905124 27 C 4.511563 5.480923 6.896477 7.905124 7.814256 28 C 3.971299 4.588059 6.019448 6.878492 6.630133 29 C 2.676242 3.203302 4.635388 5.535616 5.399613 30 H 2.935256 2.895184 4.267653 4.945780 4.598008 31 H 4.807181 5.154875 6.557276 7.246191 6.792580 32 H 5.597438 6.537739 7.960092 8.933866 8.771471 33 H 4.807181 6.193307 7.468976 8.692087 8.922903 34 H 2.935256 4.497570 5.573831 6.901200 7.402439 6 7 8 9 10 6 C 0.000000 7 C 1.386966 0.000000 8 H 2.039612 1.057787 0.000000 9 H 1.085447 2.131055 2.308878 0.000000 10 H 2.161594 3.404436 4.197292 2.502641 0.000000 11 H 3.367342 3.825271 4.876758 4.284355 2.502641 12 H 3.791312 3.356051 4.306798 4.876758 4.197292 13 C 5.251047 4.091422 4.497570 6.193307 6.537739 14 C 5.535616 4.635388 5.291714 6.578338 6.366122 15 C 6.878492 6.019448 6.673836 7.934428 7.537980 16 C 7.905124 6.896477 7.402439 8.922903 8.771471 17 C 7.750501 6.581216 6.901200 8.692087 8.933866 18 C 6.581216 5.340136 5.573831 7.468976 7.960092 19 H 6.901200 5.573831 5.608223 7.690754 8.484647 20 H 8.692087 7.468976 7.690754 9.596048 9.964806 21 H 8.933866 7.960092 8.484647 9.964806 9.695047 22 H 7.246191 6.557276 7.319285 8.326282 7.600022 23 H 4.945780 4.267653 5.084013 6.022566 5.498602 24 C 4.588059 3.203302 2.895184 5.154875 6.537739 25 C 6.019448 4.635388 4.267653 6.557276 7.960092 26 C 6.878492 5.535616 4.945780 7.246191 8.933866 27 C 6.630133 5.399613 4.598008 6.792580 8.771471 28 C 5.378896 4.240088 3.340695 5.454287 7.537980 29 C 4.240088 2.984753 2.236816 4.516136 6.366122 30 H 3.340695 2.236816 1.301424 3.499098 5.498602 31 H 5.454287 4.516136 3.499098 5.311694 7.600022 32 H 7.537980 6.366122 5.498602 7.600022 9.695047 33 H 7.934428 6.578338 6.022566 8.326282 9.964806 34 H 6.673836 5.291714 5.084013 7.319285 8.484647 11 12 13 14 15 11 H 0.000000 12 H 2.308878 0.000000 13 C 5.154875 2.895184 0.000000 14 C 4.516136 2.236816 1.432286 0.000000 15 C 5.454287 3.340695 2.501076 1.386966 0.000000 16 C 6.792580 4.598008 2.923534 2.414995 1.388017 17 C 7.246191 4.945780 2.501076 2.740386 2.371605 18 C 6.557276 4.267653 1.432286 2.355384 2.740386 19 H 7.319285 5.084013 2.191452 3.356051 3.791312 20 H 8.326282 6.022566 3.458711 3.825271 3.367342 21 H 7.600022 5.498602 4.009410 3.404436 2.161594 22 H 5.311694 3.499098 3.458711 2.131055 1.085447 23 H 3.499098 1.301424 2.191452 1.057787 2.039612 24 C 6.193307 4.497570 2.750546 4.091422 5.251047 25 C 7.468976 5.573831 3.203302 4.635388 5.535616 26 C 8.692087 6.901200 4.588059 6.019448 6.878492 27 C 8.922903 7.402439 5.480923 6.896477 7.905124 28 C 7.934428 6.673836 5.251047 6.581216 7.750501 29 C 6.578338 5.291714 4.091422 5.340136 6.581216 30 H 6.022566 5.084013 4.497570 5.573831 6.901200 31 H 8.326282 7.319285 6.193307 7.468976 8.692087 32 H 9.964806 8.484647 6.537739 7.960092 8.933866 33 H 9.596048 7.690754 5.154875 6.557276 7.246191 34 H 7.690754 5.608223 2.895184 4.267653 4.945780 16 17 18 19 20 16 C 0.000000 17 C 1.388017 0.000000 18 C 2.414995 1.386966 0.000000 19 H 3.312403 2.039612 1.057787 0.000000 20 H 2.152258 1.085447 2.131055 2.308878 0.000000 21 H 1.085875 2.161594 3.404436 4.197292 2.502641 22 H 2.152258 3.367342 3.825271 4.876758 4.284355 23 H 3.312403 3.791312 3.356051 4.306798 4.876758 24 C 5.480923 4.588059 3.203302 2.895184 5.154875 25 C 5.399613 4.240088 2.984753 2.236816 4.516136 26 C 6.630133 5.378896 4.240088 3.340695 5.454287 27 C 7.814256 6.630133 5.399613 4.598008 6.792580 28 C 7.905124 6.878492 5.535616 4.945780 7.246191 29 C 6.896477 6.019448 4.635388 4.267653 6.557276 30 H 7.402439 6.673836 5.291714 5.084013 7.319285 31 H 8.922903 7.934428 6.578338 6.022566 8.326282 32 H 8.771471 7.537980 6.366122 5.498602 7.600022 33 H 6.792580 5.454287 4.516136 3.499098 5.311694 34 H 4.598008 3.340695 2.236816 1.301424 3.499098 21 22 23 24 25 21 H 0.000000 22 H 2.502641 0.000000 23 H 4.197292 2.308878 0.000000 24 C 6.537739 6.193307 4.497570 0.000000 25 C 6.366122 6.578338 5.291714 1.432286 0.000000 26 C 7.537980 7.934428 6.673836 2.501076 1.386966 27 C 8.771471 8.922903 7.402439 2.923534 2.414995 28 C 8.933866 8.692087 6.901200 2.501076 2.740386 29 C 7.960092 7.468976 5.573831 1.432286 2.355384 30 H 8.484647 7.690754 5.608223 2.191452 3.356051 31 H 9.964806 9.596048 7.690754 3.458711 3.825271 32 H 9.695047 9.964806 8.484647 4.009410 3.404436 33 H 7.600022 8.326282 7.319285 3.458711 2.131055 34 H 5.498602 6.022566 5.084013 2.191452 1.057787 26 27 28 29 30 26 C 0.000000 27 C 1.388017 0.000000 28 C 2.371605 1.388017 0.000000 29 C 2.740386 2.414995 1.386966 0.000000 30 H 3.791312 3.312403 2.039612 1.057787 0.000000 31 H 3.367342 2.152258 1.085447 2.131055 2.308878 32 H 2.161594 1.085875 2.161594 3.404436 4.197292 33 H 1.085447 2.152258 3.367342 3.825271 4.876758 34 H 2.039612 3.312403 3.791312 3.356051 4.306798 31 32 33 34 31 H 0.000000 32 H 2.502641 0.000000 33 H 4.284355 2.502641 0.000000 34 H 4.876758 4.197292 2.308878 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 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 0.000000 0.000000 2 6 0 0.000000 1.588028 0.000000 3 6 0 1.177692 2.403189 0.000000 4 6 0 1.185803 3.790131 0.000000 5 6 0 0.000000 4.511563 0.000000 6 6 0 -1.185803 3.790131 -0.000000 7 6 0 -1.177692 2.403189 -0.000000 8 1 0 -2.153399 1.994643 0.000000 9 1 0 -2.142177 4.303494 0.000000 10 1 0 0.000000 5.597438 0.000000 11 1 0 2.142177 4.303494 0.000000 12 1 0 2.153399 1.994643 0.000000 13 6 0 1.375273 -0.794014 -0.000000 14 6 0 2.670068 -0.181683 -0.000000 15 6 0 3.875251 -0.868130 -0.000000 16 6 0 3.907128 -2.255781 -0.000000 17 6 0 2.689448 -2.922001 -0.000000 18 6 0 1.492376 -2.221505 -0.000000 19 1 0 0.650712 -2.862220 -0.000000 20 1 0 2.655847 -4.006927 -0.000000 21 1 0 4.847523 -2.798719 -0.000000 22 1 0 4.798024 -0.296567 -0.000000 23 1 0 2.804111 0.867577 -0.000000 24 6 0 -1.375273 -0.794014 -0.000000 25 6 0 -1.492376 -2.221505 0.000000 26 6 0 -2.689448 -2.922001 0.000000 27 6 0 -3.907128 -2.255781 -0.000000 28 6 0 -3.875251 -0.868130 0.000000 29 6 0 -2.670068 -0.181683 0.000000 30 1 0 -2.804111 0.867577 0.000000 31 1 0 -4.798024 -0.296567 0.000000 32 1 0 -4.847523 -2.798719 -0.000000 33 1 0 -2.655847 -4.006927 -0.000000 34 1 0 -0.650712 -2.862220 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3660422 0.3660422 0.1830211 Standard basis: 6-31G(d) (6D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 111 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 128 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1225.5591528746 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 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= 315 RedAO= T EigKep= 3.74D-04 NBF= 128 35 111 41 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 128 35 111 41 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/473902/Gau-11386.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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') (E') (E') (A2') (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (E') (E') (A1") (A1') (A2') (E') (E') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') Virtual (A1') (E') (E') (A2') (E') (E') (A1') (E") (E") (E') (E') (A2") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (E') (E') (A1") (A1') (A2') (E') (E') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (E") (E") (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A1") (E") (E") (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -732.696129134 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0102 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 0.000000000 -0.000000000 0.000000000 2 6 -0.000000000 0.000000000 -0.025542278 3 6 -0.002886633 -0.000000000 -0.000199521 4 6 0.001046728 -0.000000000 -0.001130079 5 6 -0.000000000 0.000000000 0.004380234 6 6 -0.001046728 -0.000000000 -0.001130079 7 6 0.002886633 -0.000000000 -0.000199521 8 1 0.000365368 0.000000000 0.003705205 9 1 -0.000181823 0.000000000 -0.000453891 10 1 0.000000000 -0.000000000 -0.000101267 11 1 0.000181823 0.000000000 -0.000453891 12 1 -0.000365368 0.000000000 0.003705205 13 6 -0.022120261 0.000000000 0.012771139 14 6 -0.001616107 0.000000000 -0.002400137 15 6 -0.000455313 -0.000000000 0.001471533 16 6 0.003793394 0.000000000 -0.002190117 17 6 -0.001502041 0.000000000 -0.000341454 18 6 0.001270526 0.000000000 0.002599658 19 1 0.003391486 -0.000000000 -0.001536184 20 1 -0.000483992 -0.000000000 0.000069482 21 1 -0.000087700 -0.000000000 0.000050634 22 1 -0.000302170 0.000000000 0.000384409 23 1 0.003026118 0.000000000 -0.002169021 24 6 0.022120261 -0.000000000 0.012771139 25 6 -0.001270526 0.000000000 0.002599658 26 6 0.001502041 0.000000000 -0.000341454 27 6 -0.003793394 -0.000000000 -0.002190117 28 6 0.000455313 -0.000000000 0.001471533 29 6 0.001616107 -0.000000000 -0.002400137 30 1 -0.003026118 0.000000000 -0.002169021 31 1 0.000302170 0.000000000 0.000384409 32 1 0.000087700 0.000000000 0.000050634 33 1 0.000483992 -0.000000000 0.000069482 34 1 -0.003391486 -0.000000000 -0.001536184 ------------------------------------------------------------------- Cartesian Forces: Max 0.025542278 RMS 0.004605934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017419884 RMS 0.002805808 Search for a local minimum. Step number 4 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -4.61D-02 DEPred=-2.91D-02 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 8.4853D-01 1.1591D+00 Trust test= 1.59D+00 RLast= 3.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01217 Eigenvalues --- 0.01217 0.01217 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 0.01765 Eigenvalues --- 0.01765 0.14794 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16079 0.20100 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22095 0.23405 0.23405 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.32175 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 0.34860 0.37415 0.37963 0.37963 Eigenvalues --- 0.37963 0.38812 0.38812 0.41749 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.45893 Eigenvalues --- 1.01631 RFO step: Lambda=-7.72287649D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10224. Iteration 1 RMS(Cart)= 0.02757398 RMS(Int)= 0.00027321 Iteration 2 RMS(Cart)= 0.00033425 RMS(Int)= 0.00003268 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003268 ClnCor: largest displacement from symmetrization is 7.84D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00094 -0.01742 -0.00016 -0.09280 -0.09296 2.90798 R2 3.00094 -0.01742 -0.00016 -0.09280 -0.09296 2.90798 R3 3.00094 -0.01742 -0.00016 -0.09280 -0.09296 2.90798 R4 2.70663 0.00153 -0.00018 0.00146 0.00134 2.70796 R5 2.70663 0.00153 -0.00018 0.00146 0.00134 2.70796 R6 2.62099 0.00057 -0.00637 -0.00275 -0.00912 2.61187 R7 1.99893 -0.00177 -0.00213 -0.00215 -0.00428 1.99465 R8 2.62297 0.00020 -0.00438 0.00062 -0.00381 2.61916 R9 2.05120 -0.00005 -0.00078 -0.00075 -0.00153 2.04967 R10 2.62297 0.00020 -0.00438 0.00062 -0.00381 2.61916 R11 2.05201 -0.00010 -0.00071 -0.00087 -0.00158 2.05043 R12 2.62099 0.00057 -0.00637 -0.00275 -0.00912 2.61187 R13 2.05120 -0.00005 -0.00078 -0.00075 -0.00153 2.04967 R14 1.99893 -0.00177 -0.00213 -0.00215 -0.00428 1.99465 R15 2.70663 0.00153 -0.00018 0.00146 0.00134 2.70796 R16 2.70663 0.00153 -0.00018 0.00146 0.00134 2.70796 R17 2.62099 0.00057 -0.00637 -0.00275 -0.00912 2.61187 R18 1.99893 -0.00177 -0.00213 -0.00215 -0.00428 1.99465 R19 2.62297 0.00020 -0.00438 0.00062 -0.00381 2.61916 R20 2.05120 -0.00005 -0.00078 -0.00075 -0.00153 2.04967 R21 2.62297 0.00020 -0.00438 0.00062 -0.00381 2.61916 R22 2.05201 -0.00010 -0.00071 -0.00087 -0.00158 2.05043 R23 2.62099 0.00057 -0.00637 -0.00275 -0.00912 2.61187 R24 2.05120 -0.00005 -0.00078 -0.00075 -0.00153 2.04967 R25 1.99893 -0.00177 -0.00213 -0.00215 -0.00428 1.99465 R26 2.70663 0.00153 -0.00018 0.00146 0.00134 2.70796 R27 2.70663 0.00153 -0.00018 0.00146 0.00134 2.70796 R28 2.62099 0.00057 -0.00637 -0.00275 -0.00912 2.61187 R29 1.99893 -0.00177 -0.00213 -0.00215 -0.00428 1.99465 R30 2.62297 0.00020 -0.00438 0.00062 -0.00381 2.61916 R31 2.05120 -0.00005 -0.00078 -0.00075 -0.00153 2.04967 R32 2.62297 0.00020 -0.00438 0.00062 -0.00381 2.61916 R33 2.05201 -0.00010 -0.00071 -0.00087 -0.00158 2.05043 R34 2.62099 0.00057 -0.00637 -0.00275 -0.00912 2.61187 R35 2.05120 -0.00005 -0.00078 -0.00075 -0.00153 2.04967 R36 1.99893 -0.00177 -0.00213 -0.00215 -0.00428 1.99465 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A4 2.17625 0.00292 0.00458 0.01229 0.01681 2.19305 A5 2.17625 0.00292 0.00458 0.01229 0.01681 2.19305 A6 1.93069 -0.00583 -0.00915 -0.02457 -0.03361 1.89708 A7 2.18209 0.00336 0.00505 0.01482 0.01992 2.20202 A8 2.13961 0.00160 0.00381 0.01680 0.02059 2.16019 A9 1.96149 -0.00495 -0.00886 -0.03162 -0.04051 1.92098 A10 2.11152 0.00120 0.00098 0.00600 0.00693 2.11844 A11 2.06928 -0.00110 -0.00217 -0.00816 -0.01031 2.05898 A12 2.10239 -0.00010 0.00119 0.00217 0.00338 2.10577 A13 2.04846 -0.00329 -0.00291 -0.01706 -0.02008 2.02838 A14 2.11736 0.00165 0.00146 0.00853 0.01004 2.12740 A15 2.11736 0.00165 0.00146 0.00853 0.01004 2.12740 A16 2.11152 0.00120 0.00098 0.00600 0.00693 2.11844 A17 2.10239 -0.00010 0.00119 0.00217 0.00338 2.10577 A18 2.06928 -0.00110 -0.00217 -0.00816 -0.01031 2.05898 A19 2.18209 0.00336 0.00505 0.01482 0.01992 2.20202 A20 2.13961 0.00160 0.00381 0.01680 0.02059 2.16019 A21 1.96149 -0.00495 -0.00886 -0.03162 -0.04051 1.92098 A22 2.17625 0.00292 0.00458 0.01229 0.01681 2.19305 A23 2.17625 0.00292 0.00458 0.01229 0.01681 2.19305 A24 1.93069 -0.00583 -0.00915 -0.02457 -0.03361 1.89708 A25 2.18209 0.00336 0.00505 0.01482 0.01992 2.20202 A26 2.13961 0.00160 0.00381 0.01680 0.02059 2.16019 A27 1.96149 -0.00495 -0.00886 -0.03162 -0.04051 1.92098 A28 2.11152 0.00120 0.00098 0.00600 0.00693 2.11844 A29 2.06928 -0.00110 -0.00217 -0.00816 -0.01031 2.05898 A30 2.10239 -0.00010 0.00119 0.00217 0.00338 2.10577 A31 2.04846 -0.00329 -0.00291 -0.01706 -0.02008 2.02838 A32 2.11736 0.00165 0.00146 0.00853 0.01004 2.12740 A33 2.11736 0.00165 0.00146 0.00853 0.01004 2.12740 A34 2.11152 0.00120 0.00098 0.00600 0.00693 2.11844 A35 2.10239 -0.00010 0.00119 0.00217 0.00338 2.10577 A36 2.06928 -0.00110 -0.00217 -0.00816 -0.01031 2.05898 A37 2.18209 0.00336 0.00505 0.01482 0.01992 2.20202 A38 2.13961 0.00160 0.00381 0.01680 0.02059 2.16019 A39 1.96149 -0.00495 -0.00886 -0.03162 -0.04051 1.92098 A40 2.17625 0.00292 0.00458 0.01229 0.01681 2.19305 A41 2.17625 0.00292 0.00458 0.01229 0.01681 2.19305 A42 1.93069 -0.00583 -0.00915 -0.02457 -0.03361 1.89708 A43 2.18209 0.00336 0.00505 0.01482 0.01992 2.20202 A44 2.13961 0.00160 0.00381 0.01680 0.02059 2.16019 A45 1.96149 -0.00495 -0.00886 -0.03162 -0.04051 1.92098 A46 2.11152 0.00120 0.00098 0.00600 0.00693 2.11844 A47 2.06928 -0.00110 -0.00217 -0.00816 -0.01031 2.05898 A48 2.10239 -0.00010 0.00119 0.00217 0.00338 2.10577 A49 2.04846 -0.00329 -0.00291 -0.01706 -0.02008 2.02838 A50 2.11736 0.00165 0.00146 0.00853 0.01004 2.12740 A51 2.11736 0.00165 0.00146 0.00853 0.01004 2.12740 A52 2.11152 0.00120 0.00098 0.00600 0.00693 2.11844 A53 2.10239 -0.00010 0.00119 0.00217 0.00338 2.10577 A54 2.06928 -0.00110 -0.00217 -0.00816 -0.01031 2.05898 A55 2.18209 0.00336 0.00505 0.01482 0.01992 2.20202 A56 2.13961 0.00160 0.00381 0.01680 0.02059 2.16019 A57 1.96149 -0.00495 -0.00886 -0.03162 -0.04051 1.92098 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.017420 0.000450 NO RMS Force 0.002806 0.000300 NO Maximum Displacement 0.092958 0.001800 NO RMS Displacement 0.027689 0.001200 NO Predicted change in Energy=-3.867347D-03 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 1.538837 3 6 0 1.164400 -0.000000 2.374087 4 6 0 1.176788 -0.000000 3.756173 5 6 0 0.000000 0.000000 4.488409 6 6 0 -1.176788 0.000000 3.756173 7 6 0 -1.164400 0.000000 2.374087 8 1 0 -2.152577 0.000000 2.003099 9 1 0 -2.139248 0.000000 4.256281 10 1 0 0.000000 0.000000 5.573448 11 1 0 2.139248 -0.000000 4.256281 12 1 0 2.152577 -0.000000 2.003099 13 6 0 1.332672 -0.000000 -0.769419 14 6 0 2.638219 -0.000000 -0.178644 15 6 0 3.841335 -0.000000 -0.858958 16 6 0 3.887076 -0.000000 -2.244204 17 6 0 2.664547 -0.000000 -2.897215 18 6 0 1.473820 -0.000000 -2.195443 19 1 0 0.658446 -0.000000 -2.865736 20 1 0 2.616423 -0.000000 -3.980783 21 1 0 4.826748 -0.000000 -2.786724 22 1 0 4.755671 -0.000000 -0.275497 23 1 0 2.811023 -0.000000 0.862637 24 6 0 -1.332672 0.000000 -0.769419 25 6 0 -1.473820 0.000000 -2.195443 26 6 0 -2.664547 0.000000 -2.897215 27 6 0 -3.887076 0.000000 -2.244204 28 6 0 -3.841335 0.000000 -0.858958 29 6 0 -2.638219 0.000000 -0.178644 30 1 0 -2.811023 0.000000 0.862637 31 1 0 -4.755671 0.000000 -0.275497 32 1 0 -4.826748 0.000000 -2.786724 33 1 0 -2.616423 0.000000 -3.980783 34 1 0 -0.658446 0.000000 -2.865736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538837 0.000000 3 C 2.644261 1.432993 0.000000 4 C 3.936199 2.510260 1.382141 0.000000 5 C 4.488409 2.949572 2.413749 1.386001 0.000000 6 C 3.936199 2.510260 2.718698 2.353576 1.386001 7 C 2.644261 1.432993 2.328799 2.718698 2.413749 8 H 2.940407 2.202073 3.337659 3.762704 3.287910 9 H 4.763644 3.458451 3.802202 3.353536 2.151805 10 H 5.573448 4.034611 3.404665 2.165022 1.085040 11 H 4.763644 3.458451 2.119666 1.084637 2.151805 12 H 2.940407 2.202073 1.055522 2.006348 3.287910 13 C 1.538837 2.665344 3.148006 4.528275 5.424091 14 C 2.644261 3.148006 2.947639 4.197447 5.361118 15 C 3.936199 4.528275 4.197447 5.329094 6.584086 16 C 4.488409 5.424091 5.361118 6.584086 7.774152 17 C 3.936199 5.174782 5.480608 6.817697 7.851576 18 C 2.644261 4.014598 4.579994 5.959023 6.844415 19 H 2.940407 4.453517 5.264194 6.642165 7.383563 20 H 4.763644 6.108345 6.518646 7.869755 8.864135 21 H 5.573448 6.481356 6.328251 7.492110 8.730696 22 H 4.763644 5.090012 4.462906 5.390990 6.731360 23 H 2.940407 2.891210 2.235140 3.323142 4.587818 24 C 1.538837 2.665344 4.014598 5.174782 5.424091 25 C 2.644261 4.014598 5.276439 6.515171 6.844415 26 C 3.936199 5.174782 6.515171 7.682670 7.851576 27 C 4.488409 5.424091 6.844415 7.851576 7.774152 28 C 3.936199 4.528275 5.959023 6.817697 6.584086 29 C 2.644261 3.148006 4.579994 5.480608 5.361118 30 H 2.940407 2.891210 4.253054 4.926985 4.587818 31 H 4.763644 5.090012 6.485949 7.172756 6.731360 32 H 5.573448 6.481356 7.907454 8.879862 8.730696 33 H 4.763644 6.108345 7.394525 8.616783 8.864135 34 H 2.940407 4.453517 5.547838 6.871518 7.383563 6 7 8 9 10 6 C 0.000000 7 C 1.382141 0.000000 8 H 2.006348 1.055522 0.000000 9 H 1.084637 2.119666 2.253221 0.000000 10 H 2.165022 3.404665 4.169051 2.512233 0.000000 11 H 3.353536 3.802202 4.847328 4.278496 2.512233 12 H 3.762704 3.337659 4.305155 4.847328 4.169051 13 C 5.174782 4.014598 4.453517 6.108345 6.481356 14 C 5.480608 4.579994 5.264194 6.518646 6.328251 15 C 6.817697 5.959023 6.642165 7.869755 7.492110 16 C 7.851576 6.844415 7.383563 8.864135 8.730696 17 C 7.682670 6.515171 6.871518 8.616783 8.879862 18 C 6.515171 5.276439 5.547838 7.394525 7.907454 19 H 6.871518 5.547838 5.622046 7.651811 8.464832 20 H 8.616783 7.394525 7.651811 9.511343 9.906009 21 H 8.879862 7.907454 8.464832 9.906009 9.653496 22 H 7.172756 6.485949 7.274331 8.250874 7.538340 23 H 4.926985 4.253054 5.092934 6.001833 5.485763 24 C 4.528275 3.148006 2.891210 5.090012 6.481356 25 C 5.959023 4.579994 4.253054 6.485949 7.907454 26 C 6.817697 5.480608 4.926985 7.172756 8.879862 27 C 6.584086 5.361118 4.587818 6.731360 8.730696 28 C 5.329094 4.197447 3.323142 5.390990 7.492110 29 C 4.197447 2.947639 2.235140 4.462906 6.328251 30 H 3.323142 2.235140 1.316892 3.459494 5.485763 31 H 5.390990 4.462906 3.459494 5.232847 7.538340 32 H 7.492110 6.328251 5.485763 7.538340 9.653496 33 H 7.869755 6.518646 6.001833 8.250874 9.906009 34 H 6.642165 5.264194 5.092934 7.274331 8.464832 11 12 13 14 15 11 H 0.000000 12 H 2.253221 0.000000 13 C 5.090012 2.891210 0.000000 14 C 4.462906 2.235140 1.432993 0.000000 15 C 5.390990 3.323142 2.510260 1.382141 0.000000 16 C 6.731360 4.587818 2.949572 2.413749 1.386001 17 C 7.172756 4.926985 2.510260 2.718698 2.353576 18 C 6.485949 4.253054 1.432993 2.328799 2.718698 19 H 7.274331 5.092934 2.202073 3.337659 3.762704 20 H 8.250874 6.001833 3.458451 3.802202 3.353536 21 H 7.538340 5.485763 4.034611 3.404665 2.165022 22 H 5.232847 3.459494 3.458451 2.119666 1.084637 23 H 3.459494 1.316892 2.202073 1.055522 2.006348 24 C 6.108345 4.453517 2.665344 4.014598 5.174782 25 C 7.394525 5.547838 3.148006 4.579994 5.480608 26 C 8.616783 6.871518 4.528275 5.959023 6.817697 27 C 8.864135 7.383563 5.424091 6.844415 7.851576 28 C 7.869755 6.642165 5.174782 6.515171 7.682670 29 C 6.518646 5.264194 4.014598 5.276439 6.515171 30 H 6.001833 5.092934 4.453517 5.547838 6.871518 31 H 8.250874 7.274331 6.108345 7.394525 8.616783 32 H 9.906009 8.464832 6.481356 7.907454 8.879862 33 H 9.511343 7.651811 5.090012 6.485949 7.172756 34 H 7.651811 5.622046 2.891210 4.253054 4.926985 16 17 18 19 20 16 C 0.000000 17 C 1.386001 0.000000 18 C 2.413749 1.382141 0.000000 19 H 3.287910 2.006348 1.055522 0.000000 20 H 2.151805 1.084637 2.119666 2.253221 0.000000 21 H 1.085040 2.165022 3.404665 4.169051 2.512233 22 H 2.151805 3.353536 3.802202 4.847328 4.278496 23 H 3.287910 3.762704 3.337659 4.305155 4.847328 24 C 5.424091 4.528275 3.148006 2.891210 5.090012 25 C 5.361118 4.197447 2.947639 2.235140 4.462906 26 C 6.584086 5.329094 4.197447 3.323142 5.390990 27 C 7.774152 6.584086 5.361118 4.587818 6.731360 28 C 7.851576 6.817697 5.480608 4.926985 7.172756 29 C 6.844415 5.959023 4.579994 4.253054 6.485949 30 H 7.383563 6.642165 5.264194 5.092934 7.274331 31 H 8.864135 7.869755 6.518646 6.001833 8.250874 32 H 8.730696 7.492110 6.328251 5.485763 7.538340 33 H 6.731360 5.390990 4.462906 3.459494 5.232847 34 H 4.587818 3.323142 2.235140 1.316892 3.459494 21 22 23 24 25 21 H 0.000000 22 H 2.512233 0.000000 23 H 4.169051 2.253221 0.000000 24 C 6.481356 6.108345 4.453517 0.000000 25 C 6.328251 6.518646 5.264194 1.432993 0.000000 26 C 7.492110 7.869755 6.642165 2.510260 1.382141 27 C 8.730696 8.864135 7.383563 2.949572 2.413749 28 C 8.879862 8.616783 6.871518 2.510260 2.718698 29 C 7.907454 7.394525 5.547838 1.432993 2.328799 30 H 8.464832 7.651811 5.622046 2.202073 3.337659 31 H 9.906009 9.511343 7.651811 3.458451 3.802202 32 H 9.653496 9.906009 8.464832 4.034611 3.404665 33 H 7.538340 8.250874 7.274331 3.458451 2.119666 34 H 5.485763 6.001833 5.092934 2.202073 1.055522 26 27 28 29 30 26 C 0.000000 27 C 1.386001 0.000000 28 C 2.353576 1.386001 0.000000 29 C 2.718698 2.413749 1.382141 0.000000 30 H 3.762704 3.287910 2.006348 1.055522 0.000000 31 H 3.353536 2.151805 1.084637 2.119666 2.253221 32 H 2.165022 1.085040 2.165022 3.404665 4.169051 33 H 1.084637 2.151805 3.353536 3.802202 4.847328 34 H 2.006348 3.287910 3.762704 3.337659 4.305155 31 32 33 34 31 H 0.000000 32 H 2.512233 0.000000 33 H 4.278496 2.512233 0.000000 34 H 4.847328 4.169051 2.253221 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 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 0.000000 0.000000 2 6 0 0.000000 1.538837 0.000000 3 6 0 1.164400 2.374087 0.000000 4 6 0 1.176788 3.756173 0.000000 5 6 0 0.000000 4.488409 0.000000 6 6 0 -1.176788 3.756173 -0.000000 7 6 0 -1.164400 2.374087 -0.000000 8 1 0 -2.152577 2.003099 -0.000000 9 1 0 -2.139248 4.256281 0.000000 10 1 0 0.000000 5.573448 0.000000 11 1 0 2.139248 4.256281 0.000000 12 1 0 2.152577 2.003099 0.000000 13 6 0 1.332672 -0.769419 0.000000 14 6 0 2.638219 -0.178644 -0.000000 15 6 0 3.841335 -0.858958 -0.000000 16 6 0 3.887076 -2.244204 0.000000 17 6 0 2.664547 -2.897215 0.000000 18 6 0 1.473820 -2.195443 0.000000 19 1 0 0.658446 -2.865736 -0.000000 20 1 0 2.616423 -3.980783 -0.000000 21 1 0 4.826748 -2.786724 0.000000 22 1 0 4.755671 -0.275497 0.000000 23 1 0 2.811023 0.862637 -0.000000 24 6 0 -1.332672 -0.769419 0.000000 25 6 0 -1.473820 -2.195443 0.000000 26 6 0 -2.664547 -2.897215 0.000000 27 6 0 -3.887076 -2.244204 0.000000 28 6 0 -3.841335 -0.858958 0.000000 29 6 0 -2.638219 -0.178644 0.000000 30 1 0 -2.811023 0.862637 0.000000 31 1 0 -4.755671 -0.275497 0.000000 32 1 0 -4.826748 -2.786724 0.000000 33 1 0 -2.616423 -3.980783 -0.000000 34 1 0 -0.658446 -2.865736 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3725755 0.3725755 0.1862878 Standard basis: 6-31G(d) (6D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 111 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 128 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1234.5650537478 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 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= 315 RedAO= T EigKep= 3.57D-04 NBF= 128 35 111 41 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 128 35 111 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/473902/Gau-11386.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') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (E') (E') (A2') (A2") (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A1') (A2") (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2") (A2') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1") (A1') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A2') (E") (E") (A2") (A1") (E") (E") (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2') (E") (E") (E') (E') (A1') (A2") (A1') (E") (E") (E') (E') (A2") (E") (E") (A1") (E") (E") (E') (E') (A2') (A1") (E") (E") (A2') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A1") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1") (E") (E") (A2") (E") (E") (A2") (A1') (E") (E") (E') (E') (E') (E') (A1') (A2') (A1") (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -732.700068241 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0097 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 0.000000000 -0.000000000 0.000000000 2 6 -0.000000000 0.000000000 -0.005888059 3 6 0.002012045 -0.000000000 -0.001812627 4 6 0.001911530 -0.000000000 0.003392273 5 6 0.000000000 0.000000000 0.003634072 6 6 -0.001911530 -0.000000000 0.003392273 7 6 -0.002012045 -0.000000000 -0.001812627 8 1 -0.000724121 0.000000000 -0.000746296 9 1 -0.000481504 0.000000000 0.000423570 10 1 0.000000000 -0.000000000 0.000324472 11 1 0.000481504 0.000000000 0.000423570 12 1 0.000724121 0.000000000 -0.000746296 13 6 -0.005099209 0.000000000 0.002944029 14 6 -0.000563758 0.000000000 0.002648796 15 6 0.003893560 -0.000000000 -0.000040703 16 6 0.003147199 0.000000000 -0.001817036 17 6 0.001982030 0.000000000 -0.003351570 18 6 -0.002575803 0.000000000 -0.000836169 19 1 -0.001008372 -0.000000000 -0.000253959 20 1 0.000126070 -0.000000000 -0.000628780 21 1 0.000281001 -0.000000000 -0.000162236 22 1 0.000607574 0.000000000 0.000205210 23 1 -0.000284251 0.000000000 0.001000255 24 6 0.005099209 -0.000000000 0.002944029 25 6 0.002575803 0.000000000 -0.000836169 26 6 -0.001982030 0.000000000 -0.003351570 27 6 -0.003147199 -0.000000000 -0.001817036 28 6 -0.003893560 -0.000000000 -0.000040703 29 6 0.000563758 -0.000000000 0.002648796 30 1 0.000284251 0.000000000 0.001000255 31 1 -0.000607574 0.000000000 0.000205210 32 1 -0.000281001 0.000000000 -0.000162236 33 1 -0.000126070 -0.000000000 -0.000628780 34 1 0.001008372 -0.000000000 -0.000253959 ------------------------------------------------------------------- Cartesian Forces: Max 0.005888059 RMS 0.001679959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005795236 RMS 0.001465384 Search for a local minimum. Step number 5 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -3.94D-03 DEPred=-3.87D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.4270D+00 6.6620D-01 Trust test= 1.02D+00 RLast= 2.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01202 Eigenvalues --- 0.01202 0.01202 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 0.01765 Eigenvalues --- 0.01765 0.14283 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16102 0.19687 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22107 0.23394 0.23394 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.33548 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 --- 0.34816 0.34870 0.37513 0.37856 0.37856 Eigenvalues --- 0.37856 0.38883 0.38883 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41906 0.54483 Eigenvalues --- 0.91025 RFO step: Lambda=-7.26440706D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04566. Iteration 1 RMS(Cart)= 0.00743350 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 2.25D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90798 0.00058 0.00424 -0.00515 -0.00090 2.90708 R2 2.90798 0.00058 0.00424 -0.00515 -0.00090 2.90708 R3 2.90798 0.00058 0.00424 -0.00515 -0.00090 2.90708 R4 2.70796 0.00414 -0.00006 0.00816 0.00810 2.71607 R5 2.70796 0.00414 -0.00006 0.00816 0.00810 2.71607 R6 2.61187 0.00580 0.00042 0.01004 0.01045 2.62232 R7 1.99465 0.00094 0.00020 0.00352 0.00372 1.99837 R8 2.61916 0.00304 0.00017 0.00607 0.00624 2.62541 R9 2.04967 0.00062 0.00007 0.00129 0.00136 2.05103 R10 2.61916 0.00304 0.00017 0.00607 0.00624 2.62541 R11 2.05043 0.00032 0.00007 0.00053 0.00060 2.05103 R12 2.61187 0.00580 0.00042 0.01004 0.01045 2.62232 R13 2.04967 0.00062 0.00007 0.00129 0.00136 2.05103 R14 1.99465 0.00094 0.00020 0.00352 0.00372 1.99837 R15 2.70796 0.00414 -0.00006 0.00816 0.00810 2.71607 R16 2.70796 0.00414 -0.00006 0.00816 0.00810 2.71607 R17 2.61187 0.00580 0.00042 0.01004 0.01045 2.62232 R18 1.99465 0.00094 0.00020 0.00352 0.00372 1.99837 R19 2.61916 0.00304 0.00017 0.00607 0.00624 2.62541 R20 2.04967 0.00062 0.00007 0.00129 0.00136 2.05103 R21 2.61916 0.00304 0.00017 0.00607 0.00624 2.62541 R22 2.05043 0.00032 0.00007 0.00053 0.00060 2.05103 R23 2.61187 0.00580 0.00042 0.01004 0.01045 2.62232 R24 2.04967 0.00062 0.00007 0.00129 0.00136 2.05103 R25 1.99465 0.00094 0.00020 0.00352 0.00372 1.99837 R26 2.70796 0.00414 -0.00006 0.00816 0.00810 2.71607 R27 2.70796 0.00414 -0.00006 0.00816 0.00810 2.71607 R28 2.61187 0.00580 0.00042 0.01004 0.01045 2.62232 R29 1.99465 0.00094 0.00020 0.00352 0.00372 1.99837 R30 2.61916 0.00304 0.00017 0.00607 0.00624 2.62541 R31 2.04967 0.00062 0.00007 0.00129 0.00136 2.05103 R32 2.61916 0.00304 0.00017 0.00607 0.00624 2.62541 R33 2.05043 0.00032 0.00007 0.00053 0.00060 2.05103 R34 2.61187 0.00580 0.00042 0.01004 0.01045 2.62232 R35 2.04967 0.00062 0.00007 0.00129 0.00136 2.05103 R36 1.99465 0.00094 0.00020 0.00352 0.00372 1.99837 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A4 2.19305 0.00054 -0.00077 0.00302 0.00225 2.19531 A5 2.19305 0.00054 -0.00077 0.00302 0.00225 2.19531 A6 1.89708 -0.00108 0.00153 -0.00604 -0.00451 1.89257 A7 2.20202 0.00045 -0.00091 0.00336 0.00245 2.20447 A8 2.16019 -0.00067 -0.00094 -0.00045 -0.00139 2.15880 A9 1.92098 0.00022 0.00185 -0.00291 -0.00106 1.91992 A10 2.11844 0.00028 -0.00032 0.00133 0.00102 2.11946 A11 2.05898 0.00002 0.00047 -0.00098 -0.00051 2.05847 A12 2.10577 -0.00030 -0.00015 -0.00035 -0.00051 2.10526 A13 2.02838 -0.00038 0.00092 -0.00334 -0.00243 2.02595 A14 2.12740 0.00019 -0.00046 0.00167 0.00121 2.12862 A15 2.12740 0.00019 -0.00046 0.00167 0.00121 2.12862 A16 2.11844 0.00028 -0.00032 0.00133 0.00102 2.11946 A17 2.10577 -0.00030 -0.00015 -0.00035 -0.00051 2.10526 A18 2.05898 0.00002 0.00047 -0.00098 -0.00051 2.05847 A19 2.20202 0.00045 -0.00091 0.00336 0.00245 2.20447 A20 2.16019 -0.00067 -0.00094 -0.00045 -0.00139 2.15880 A21 1.92098 0.00022 0.00185 -0.00291 -0.00106 1.91992 A22 2.19305 0.00054 -0.00077 0.00302 0.00225 2.19531 A23 2.19305 0.00054 -0.00077 0.00302 0.00225 2.19531 A24 1.89708 -0.00108 0.00153 -0.00604 -0.00451 1.89257 A25 2.20202 0.00045 -0.00091 0.00336 0.00245 2.20447 A26 2.16019 -0.00067 -0.00094 -0.00045 -0.00139 2.15880 A27 1.92098 0.00022 0.00185 -0.00291 -0.00106 1.91992 A28 2.11844 0.00028 -0.00032 0.00133 0.00102 2.11946 A29 2.05898 0.00002 0.00047 -0.00098 -0.00051 2.05847 A30 2.10577 -0.00030 -0.00015 -0.00035 -0.00051 2.10526 A31 2.02838 -0.00038 0.00092 -0.00334 -0.00243 2.02595 A32 2.12740 0.00019 -0.00046 0.00167 0.00121 2.12862 A33 2.12740 0.00019 -0.00046 0.00167 0.00121 2.12862 A34 2.11844 0.00028 -0.00032 0.00133 0.00102 2.11946 A35 2.10577 -0.00030 -0.00015 -0.00035 -0.00051 2.10526 A36 2.05898 0.00002 0.00047 -0.00098 -0.00051 2.05847 A37 2.20202 0.00045 -0.00091 0.00336 0.00245 2.20447 A38 2.16019 -0.00067 -0.00094 -0.00045 -0.00139 2.15880 A39 1.92098 0.00022 0.00185 -0.00291 -0.00106 1.91992 A40 2.19305 0.00054 -0.00077 0.00302 0.00225 2.19531 A41 2.19305 0.00054 -0.00077 0.00302 0.00225 2.19531 A42 1.89708 -0.00108 0.00153 -0.00604 -0.00451 1.89257 A43 2.20202 0.00045 -0.00091 0.00336 0.00245 2.20447 A44 2.16019 -0.00067 -0.00094 -0.00045 -0.00139 2.15880 A45 1.92098 0.00022 0.00185 -0.00291 -0.00106 1.91992 A46 2.11844 0.00028 -0.00032 0.00133 0.00102 2.11946 A47 2.05898 0.00002 0.00047 -0.00098 -0.00051 2.05847 A48 2.10577 -0.00030 -0.00015 -0.00035 -0.00051 2.10526 A49 2.02838 -0.00038 0.00092 -0.00334 -0.00243 2.02595 A50 2.12740 0.00019 -0.00046 0.00167 0.00121 2.12862 A51 2.12740 0.00019 -0.00046 0.00167 0.00121 2.12862 A52 2.11844 0.00028 -0.00032 0.00133 0.00102 2.11946 A53 2.10577 -0.00030 -0.00015 -0.00035 -0.00051 2.10526 A54 2.05898 0.00002 0.00047 -0.00098 -0.00051 2.05847 A55 2.20202 0.00045 -0.00091 0.00336 0.00245 2.20447 A56 2.16019 -0.00067 -0.00094 -0.00045 -0.00139 2.15880 A57 1.92098 0.00022 0.00185 -0.00291 -0.00106 1.91992 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.005795 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.025847 0.001800 NO RMS Displacement 0.007436 0.001200 NO Predicted change in Energy=-3.718856D-04 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 1.538361 3 6 0 1.165993 -0.000000 2.378739 4 6 0 1.178702 -0.000000 3.766354 5 6 0 0.000000 0.000000 4.501767 6 6 0 -1.178702 0.000000 3.766354 7 6 0 -1.165993 0.000000 2.378739 8 1 0 -2.156334 0.000000 2.007916 9 1 0 -2.142152 0.000000 4.266115 10 1 0 0.000000 -0.000000 5.587126 11 1 0 2.142152 -0.000000 4.266115 12 1 0 2.156334 -0.000000 2.007916 13 6 0 1.332260 -0.000000 -0.769180 14 6 0 2.643045 -0.000000 -0.179590 15 6 0 3.851109 -0.000000 -0.862391 16 6 0 3.898645 -0.000000 -2.250883 17 6 0 2.672407 -0.000000 -2.903963 18 6 0 1.477052 -0.000000 -2.199149 19 1 0 0.660740 -0.000000 -2.871398 20 1 0 2.623488 -0.000000 -3.988216 21 1 0 4.838593 -0.000000 -2.793563 22 1 0 4.765640 -0.000000 -0.277899 23 1 0 2.817073 -0.000000 0.863482 24 6 0 -1.332260 0.000000 -0.769180 25 6 0 -1.477052 0.000000 -2.199149 26 6 0 -2.672407 0.000000 -2.903963 27 6 0 -3.898645 0.000000 -2.250883 28 6 0 -3.851109 0.000000 -0.862391 29 6 0 -2.643045 0.000000 -0.179590 30 1 0 -2.817073 0.000000 0.863482 31 1 0 -4.765640 0.000000 -0.277899 32 1 0 -4.838593 0.000000 -2.793563 33 1 0 -2.623488 0.000000 -3.988216 34 1 0 -0.660740 0.000000 -2.871398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538361 0.000000 3 C 2.649140 1.437281 0.000000 4 C 3.946487 2.520574 1.387673 0.000000 5 C 4.501767 2.963406 2.422145 1.389306 0.000000 6 C 3.946487 2.520574 2.724531 2.357404 1.389306 7 C 2.649140 1.437281 2.331987 2.724531 2.422145 8 H 2.946439 2.206866 3.342958 3.770221 3.296827 9 H 4.773736 3.468351 3.808676 3.358249 2.155075 10 H 5.587126 4.048765 3.413691 2.168997 1.085359 11 H 4.773736 3.468351 2.124870 1.085356 2.155075 12 H 2.946439 2.206866 1.057489 2.011931 3.296827 13 C 1.538361 2.664519 3.152308 4.538133 5.436709 14 C 2.649140 3.152308 2.954104 4.208892 5.375946 15 C 3.946487 4.538133 4.208892 5.344815 6.603426 16 C 4.501767 5.436709 5.375946 6.603426 7.797289 17 C 3.946487 5.184207 5.493289 6.835516 7.873156 18 C 2.649140 4.018789 4.588445 5.972959 6.861776 19 H 2.946439 4.458985 5.274393 6.657930 7.402711 20 H 4.773736 6.117658 6.531647 7.888014 8.886084 21 H 5.587126 6.494424 6.343556 7.511812 8.754074 22 H 4.773736 5.100012 4.473833 5.405748 6.749558 23 H 2.946439 2.896785 2.240998 3.333306 4.601415 24 C 1.538361 2.664519 4.018789 5.184207 5.436709 25 C 2.649140 4.018789 5.286091 6.529951 6.861776 26 C 3.946487 5.184207 6.529951 7.702218 7.873156 27 C 4.501767 5.436709 6.861776 7.873156 7.797289 28 C 3.946487 4.538133 5.972959 6.835516 6.603426 29 C 2.649140 3.152308 4.588445 5.493289 5.375946 30 H 2.946439 2.896785 4.261552 4.938916 4.601415 31 H 4.773736 5.100012 6.499385 7.189658 6.749558 32 H 5.587126 6.494424 7.925135 8.901705 8.754074 33 H 4.773736 6.117658 7.409338 8.636550 8.886084 34 H 2.946439 4.458985 5.558857 6.887909 7.402711 6 7 8 9 10 6 C 0.000000 7 C 1.387673 0.000000 8 H 2.011931 1.057489 0.000000 9 H 1.085356 2.124870 2.258243 0.000000 10 H 2.168997 3.413691 4.178578 2.516722 0.000000 11 H 3.358249 3.808676 4.855558 4.284305 2.516722 12 H 3.770221 3.342958 4.312667 4.855558 4.178578 13 C 5.184207 4.018789 4.458985 6.117658 6.494424 14 C 5.493289 4.588445 5.274393 6.531647 6.343556 15 C 6.835516 5.972959 6.657930 7.888014 7.511812 16 C 7.873156 6.861776 7.402711 8.886084 8.754074 17 C 7.702218 6.529951 6.887909 8.636550 8.901705 18 C 6.529951 5.286091 5.558857 7.409338 7.925135 19 H 6.887909 5.558857 5.634146 7.668135 8.484291 20 H 8.636550 7.409338 7.668135 9.531280 9.928235 21 H 8.901705 7.925135 8.484291 9.928235 9.677186 22 H 7.189658 6.499385 7.289627 8.268353 7.557105 23 H 4.938916 4.261552 5.103382 6.014302 5.499883 24 C 4.538133 3.152308 2.896785 5.100012 6.494424 25 C 5.972959 4.588445 4.261552 6.499385 7.925135 26 C 6.835516 5.493289 4.938916 7.189658 8.901705 27 C 6.603426 5.375946 4.601415 6.749558 8.754074 28 C 5.344815 4.208892 3.333306 5.405748 7.511812 29 C 4.208892 2.954104 2.240998 4.473833 6.343556 30 H 3.333306 2.240998 1.321479 3.468923 5.499883 31 H 5.405748 4.473833 3.468923 5.246975 7.557105 32 H 7.511812 6.343556 5.499883 7.557105 9.677186 33 H 7.888014 6.531647 6.014302 8.268353 9.928235 34 H 6.657930 5.274393 5.103382 7.289627 8.484291 11 12 13 14 15 11 H 0.000000 12 H 2.258243 0.000000 13 C 5.100012 2.896785 0.000000 14 C 4.473833 2.240998 1.437281 0.000000 15 C 5.405748 3.333306 2.520574 1.387673 0.000000 16 C 6.749558 4.601415 2.963406 2.422145 1.389306 17 C 7.189658 4.938916 2.520574 2.724531 2.357404 18 C 6.499385 4.261552 1.437281 2.331987 2.724531 19 H 7.289627 5.103382 2.206866 3.342958 3.770221 20 H 8.268353 6.014302 3.468351 3.808676 3.358249 21 H 7.557105 5.499883 4.048765 3.413691 2.168997 22 H 5.246975 3.468923 3.468351 2.124870 1.085356 23 H 3.468923 1.321479 2.206866 1.057489 2.011931 24 C 6.117658 4.458985 2.664519 4.018789 5.184207 25 C 7.409338 5.558857 3.152308 4.588445 5.493289 26 C 8.636550 6.887909 4.538133 5.972959 6.835516 27 C 8.886084 7.402711 5.436709 6.861776 7.873156 28 C 7.888014 6.657930 5.184207 6.529951 7.702218 29 C 6.531647 5.274393 4.018789 5.286091 6.529951 30 H 6.014302 5.103382 4.458985 5.558857 6.887909 31 H 8.268353 7.289627 6.117658 7.409338 8.636550 32 H 9.928235 8.484291 6.494424 7.925135 8.901705 33 H 9.531280 7.668135 5.100012 6.499385 7.189658 34 H 7.668135 5.634146 2.896785 4.261552 4.938916 16 17 18 19 20 16 C 0.000000 17 C 1.389306 0.000000 18 C 2.422145 1.387673 0.000000 19 H 3.296827 2.011931 1.057489 0.000000 20 H 2.155075 1.085356 2.124870 2.258243 0.000000 21 H 1.085359 2.168997 3.413691 4.178578 2.516722 22 H 2.155075 3.358249 3.808676 4.855558 4.284305 23 H 3.296827 3.770221 3.342958 4.312667 4.855558 24 C 5.436709 4.538133 3.152308 2.896785 5.100012 25 C 5.375946 4.208892 2.954104 2.240998 4.473833 26 C 6.603426 5.344815 4.208892 3.333306 5.405748 27 C 7.797289 6.603426 5.375946 4.601415 6.749558 28 C 7.873156 6.835516 5.493289 4.938916 7.189658 29 C 6.861776 5.972959 4.588445 4.261552 6.499385 30 H 7.402711 6.657930 5.274393 5.103382 7.289627 31 H 8.886084 7.888014 6.531647 6.014302 8.268353 32 H 8.754074 7.511812 6.343556 5.499883 7.557105 33 H 6.749558 5.405748 4.473833 3.468923 5.246975 34 H 4.601415 3.333306 2.240998 1.321479 3.468923 21 22 23 24 25 21 H 0.000000 22 H 2.516722 0.000000 23 H 4.178578 2.258243 0.000000 24 C 6.494424 6.117658 4.458985 0.000000 25 C 6.343556 6.531647 5.274393 1.437281 0.000000 26 C 7.511812 7.888014 6.657930 2.520574 1.387673 27 C 8.754074 8.886084 7.402711 2.963406 2.422145 28 C 8.901705 8.636550 6.887909 2.520574 2.724531 29 C 7.925135 7.409338 5.558857 1.437281 2.331987 30 H 8.484291 7.668135 5.634146 2.206866 3.342958 31 H 9.928235 9.531280 7.668135 3.468351 3.808676 32 H 9.677186 9.928235 8.484291 4.048765 3.413691 33 H 7.557105 8.268353 7.289627 3.468351 2.124870 34 H 5.499883 6.014302 5.103382 2.206866 1.057489 26 27 28 29 30 26 C 0.000000 27 C 1.389306 0.000000 28 C 2.357404 1.389306 0.000000 29 C 2.724531 2.422145 1.387673 0.000000 30 H 3.770221 3.296827 2.011931 1.057489 0.000000 31 H 3.358249 2.155075 1.085356 2.124870 2.258243 32 H 2.168997 1.085359 2.168997 3.413691 4.178578 33 H 1.085356 2.155075 3.358249 3.808676 4.855558 34 H 2.011931 3.296827 3.770221 3.342958 4.312667 31 32 33 34 31 H 0.000000 32 H 2.516722 0.000000 33 H 4.284305 2.516722 0.000000 34 H 4.855558 4.178578 2.258243 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 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 0.000000 0.000000 2 6 0 0.000000 1.538361 0.000000 3 6 0 1.165993 2.378739 0.000000 4 6 0 1.178702 3.766354 0.000000 5 6 0 0.000000 4.501767 0.000000 6 6 0 -1.178702 3.766354 -0.000000 7 6 0 -1.165993 2.378739 -0.000000 8 1 0 -2.156334 2.007916 0.000000 9 1 0 -2.142152 4.266115 0.000000 10 1 0 0.000000 5.587126 0.000000 11 1 0 2.142152 4.266115 0.000000 12 1 0 2.156334 2.007916 0.000000 13 6 0 1.332260 -0.769180 0.000000 14 6 0 2.643045 -0.179590 -0.000000 15 6 0 3.851109 -0.862391 -0.000000 16 6 0 3.898645 -2.250883 0.000000 17 6 0 2.672407 -2.903963 -0.000000 18 6 0 1.477052 -2.199149 -0.000000 19 1 0 0.660740 -2.871398 -0.000000 20 1 0 2.623488 -3.988216 -0.000000 21 1 0 4.838593 -2.793563 0.000000 22 1 0 4.765640 -0.277899 0.000000 23 1 0 2.817073 0.863482 0.000000 24 6 0 -1.332260 -0.769180 0.000000 25 6 0 -1.477052 -2.199149 0.000000 26 6 0 -2.672407 -2.903963 0.000000 27 6 0 -3.898645 -2.250883 0.000000 28 6 0 -3.851109 -0.862391 0.000000 29 6 0 -2.643045 -0.179590 0.000000 30 1 0 -2.817073 0.863482 0.000000 31 1 0 -4.765640 -0.277899 0.000000 32 1 0 -4.838593 -2.793563 0.000000 33 1 0 -2.623488 -3.988216 0.000000 34 1 0 -0.660740 -2.871398 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3707678 0.3707678 0.1853839 Standard basis: 6-31G(d) (6D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 111 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 128 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1231.6514655066 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 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= 315 RedAO= T EigKep= 3.68D-04 NBF= 128 35 111 41 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 128 35 111 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/473902/Gau-11386.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') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A2") (A2') (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (A2") (A2') (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1") (A1') (E") (E") (E') (E') (A2") (E") (E") (E') (E') (A2') (E") (E") (A2") (A1") (E") (E") (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2') (A1') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A2') (A1') (E") (E") (A1") (E') (E') (A2') (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1") (E") (E") (E') (E') (A1") (E") (E") (A2') (A2') (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A1") (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1") (E") (E") (A2") (E") (E") (A2") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -732.700448445 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000000000 -0.000000000 -0.000000000 2 6 0.000000000 0.000000000 -0.001357089 3 6 0.001279288 -0.000000000 0.000475660 4 6 -0.000313900 -0.000000000 0.000279352 5 6 0.000000000 0.000000000 -0.000358101 6 6 0.000313900 -0.000000000 0.000279352 7 6 -0.001279288 -0.000000000 0.000475660 8 1 0.000393048 0.000000000 -0.000338169 9 1 -0.000057356 0.000000000 0.000023052 10 1 0.000000000 -0.000000000 0.000008056 11 1 0.000057356 0.000000000 0.000023052 12 1 -0.000393048 0.000000000 -0.000338169 13 6 -0.001175273 0.000000000 0.000678544 14 6 0.001051578 0.000000000 0.000870066 15 6 0.000084976 -0.000000000 -0.000411521 16 6 -0.000310124 0.000000000 0.000179050 17 6 0.000398876 0.000000000 0.000132169 18 6 -0.000227710 0.000000000 -0.001345726 19 1 -0.000096339 -0.000000000 0.000509474 20 1 -0.000008714 -0.000000000 -0.000061198 21 1 0.000006977 -0.000000000 -0.000004028 22 1 0.000048642 0.000000000 0.000038146 23 1 -0.000489387 0.000000000 -0.000171305 24 6 0.001175273 -0.000000000 0.000678544 25 6 0.000227710 0.000000000 -0.001345726 26 6 -0.000398876 0.000000000 0.000132169 27 6 0.000310124 -0.000000000 0.000179050 28 6 -0.000084976 -0.000000000 -0.000411521 29 6 -0.001051578 -0.000000000 0.000870066 30 1 0.000489387 0.000000000 -0.000171305 31 1 -0.000048642 0.000000000 0.000038146 32 1 -0.000006977 0.000000000 -0.000004028 33 1 0.000008714 -0.000000000 -0.000061198 34 1 0.000096339 -0.000000000 0.000509474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357089 RMS 0.000440392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827341 RMS 0.000220465 Search for a local minimum. Step number 6 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -3.80D-04 DEPred=-3.72D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 1.4270D+00 1.1859D-01 Trust test= 1.02D+00 RLast= 3.95D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01200 Eigenvalues --- 0.01200 0.01200 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 0.01765 Eigenvalues --- 0.01765 0.14827 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16171 0.18865 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22091 0.23393 0.23393 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.34779 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 --- 0.34838 0.35274 0.37573 0.37859 0.37859 Eigenvalues --- 0.37859 0.38910 0.38910 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41881 0.52347 Eigenvalues --- 0.91803 RFO step: Lambda=-2.57793617D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.02801. Iteration 1 RMS(Cart)= 0.00082393 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.64D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90708 -0.00083 -0.00003 -0.00170 -0.00172 2.90536 R2 2.90708 -0.00083 -0.00003 -0.00170 -0.00172 2.90536 R3 2.90708 -0.00083 -0.00003 -0.00170 -0.00172 2.90536 R4 2.71607 0.00060 0.00023 0.00162 0.00184 2.71791 R5 2.71607 0.00060 0.00023 0.00162 0.00184 2.71791 R6 2.62232 0.00012 0.00029 -0.00010 0.00019 2.62251 R7 1.99837 -0.00025 0.00010 -0.00111 -0.00101 1.99736 R8 2.62541 -0.00002 0.00017 -0.00055 -0.00037 2.62503 R9 2.05103 0.00006 0.00004 0.00013 0.00017 2.05119 R10 2.62541 -0.00002 0.00017 -0.00055 -0.00037 2.62503 R11 2.05103 0.00001 0.00002 -0.00002 -0.00001 2.05103 R12 2.62232 0.00012 0.00029 -0.00010 0.00019 2.62251 R13 2.05103 0.00006 0.00004 0.00013 0.00017 2.05119 R14 1.99837 -0.00025 0.00010 -0.00111 -0.00101 1.99736 R15 2.71607 0.00060 0.00023 0.00162 0.00184 2.71791 R16 2.71607 0.00060 0.00023 0.00162 0.00184 2.71791 R17 2.62232 0.00012 0.00029 -0.00010 0.00019 2.62251 R18 1.99837 -0.00025 0.00010 -0.00111 -0.00101 1.99736 R19 2.62541 -0.00002 0.00017 -0.00055 -0.00037 2.62503 R20 2.05103 0.00006 0.00004 0.00013 0.00017 2.05119 R21 2.62541 -0.00002 0.00017 -0.00055 -0.00037 2.62503 R22 2.05103 0.00001 0.00002 -0.00002 -0.00001 2.05103 R23 2.62232 0.00012 0.00029 -0.00010 0.00019 2.62251 R24 2.05103 0.00006 0.00004 0.00013 0.00017 2.05119 R25 1.99837 -0.00025 0.00010 -0.00111 -0.00101 1.99736 R26 2.71607 0.00060 0.00023 0.00162 0.00184 2.71791 R27 2.71607 0.00060 0.00023 0.00162 0.00184 2.71791 R28 2.62232 0.00012 0.00029 -0.00010 0.00019 2.62251 R29 1.99837 -0.00025 0.00010 -0.00111 -0.00101 1.99736 R30 2.62541 -0.00002 0.00017 -0.00055 -0.00037 2.62503 R31 2.05103 0.00006 0.00004 0.00013 0.00017 2.05119 R32 2.62541 -0.00002 0.00017 -0.00055 -0.00037 2.62503 R33 2.05103 0.00001 0.00002 -0.00002 -0.00001 2.05103 R34 2.62232 0.00012 0.00029 -0.00010 0.00019 2.62251 R35 2.05103 0.00006 0.00004 0.00013 0.00017 2.05119 R36 1.99837 -0.00025 0.00010 -0.00111 -0.00101 1.99736 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.19531 -0.00011 0.00006 0.00002 0.00008 2.19539 A5 2.19531 -0.00011 0.00006 0.00002 0.00008 2.19539 A6 1.89257 0.00022 -0.00013 -0.00003 -0.00016 1.89241 A7 2.20447 -0.00028 0.00007 -0.00041 -0.00034 2.20412 A8 2.15880 -0.00031 -0.00004 -0.00193 -0.00197 2.15683 A9 1.91992 0.00059 -0.00003 0.00234 0.00231 1.92223 A10 2.11946 0.00000 0.00003 -0.00003 0.00000 2.11946 A11 2.05847 -0.00001 -0.00001 -0.00010 -0.00011 2.05835 A12 2.10526 0.00000 -0.00001 0.00012 0.00011 2.10537 A13 2.02595 0.00033 -0.00007 0.00091 0.00084 2.02679 A14 2.12862 -0.00017 0.00003 -0.00045 -0.00042 2.12820 A15 2.12862 -0.00017 0.00003 -0.00045 -0.00042 2.12820 A16 2.11946 0.00000 0.00003 -0.00003 0.00000 2.11946 A17 2.10526 0.00000 -0.00001 0.00012 0.00011 2.10537 A18 2.05847 -0.00001 -0.00001 -0.00010 -0.00011 2.05835 A19 2.20447 -0.00028 0.00007 -0.00041 -0.00034 2.20412 A20 2.15880 -0.00031 -0.00004 -0.00193 -0.00197 2.15683 A21 1.91992 0.00059 -0.00003 0.00234 0.00231 1.92223 A22 2.19531 -0.00011 0.00006 0.00002 0.00008 2.19539 A23 2.19531 -0.00011 0.00006 0.00002 0.00008 2.19539 A24 1.89257 0.00022 -0.00013 -0.00003 -0.00016 1.89241 A25 2.20447 -0.00028 0.00007 -0.00041 -0.00034 2.20412 A26 2.15880 -0.00031 -0.00004 -0.00193 -0.00197 2.15683 A27 1.91992 0.00059 -0.00003 0.00234 0.00231 1.92223 A28 2.11946 0.00000 0.00003 -0.00003 0.00000 2.11946 A29 2.05847 -0.00001 -0.00001 -0.00010 -0.00011 2.05835 A30 2.10526 0.00000 -0.00001 0.00012 0.00011 2.10537 A31 2.02595 0.00033 -0.00007 0.00091 0.00084 2.02679 A32 2.12862 -0.00017 0.00003 -0.00045 -0.00042 2.12820 A33 2.12862 -0.00017 0.00003 -0.00045 -0.00042 2.12820 A34 2.11946 0.00000 0.00003 -0.00003 0.00000 2.11946 A35 2.10526 0.00000 -0.00001 0.00012 0.00011 2.10537 A36 2.05847 -0.00001 -0.00001 -0.00010 -0.00011 2.05835 A37 2.20447 -0.00028 0.00007 -0.00041 -0.00034 2.20412 A38 2.15880 -0.00031 -0.00004 -0.00193 -0.00197 2.15683 A39 1.91992 0.00059 -0.00003 0.00234 0.00231 1.92223 A40 2.19531 -0.00011 0.00006 0.00002 0.00008 2.19539 A41 2.19531 -0.00011 0.00006 0.00002 0.00008 2.19539 A42 1.89257 0.00022 -0.00013 -0.00003 -0.00016 1.89241 A43 2.20447 -0.00028 0.00007 -0.00041 -0.00034 2.20412 A44 2.15880 -0.00031 -0.00004 -0.00193 -0.00197 2.15683 A45 1.91992 0.00059 -0.00003 0.00234 0.00231 1.92223 A46 2.11946 0.00000 0.00003 -0.00003 0.00000 2.11946 A47 2.05847 -0.00001 -0.00001 -0.00010 -0.00011 2.05835 A48 2.10526 0.00000 -0.00001 0.00012 0.00011 2.10537 A49 2.02595 0.00033 -0.00007 0.00091 0.00084 2.02679 A50 2.12862 -0.00017 0.00003 -0.00045 -0.00042 2.12820 A51 2.12862 -0.00017 0.00003 -0.00045 -0.00042 2.12820 A52 2.11946 0.00000 0.00003 -0.00003 0.00000 2.11946 A53 2.10526 0.00000 -0.00001 0.00012 0.00011 2.10537 A54 2.05847 -0.00001 -0.00001 -0.00010 -0.00011 2.05835 A55 2.20447 -0.00028 0.00007 -0.00041 -0.00034 2.20412 A56 2.15880 -0.00031 -0.00004 -0.00193 -0.00197 2.15683 A57 1.91992 0.00059 -0.00003 0.00234 0.00231 1.92223 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 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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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.003653 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-1.316332D-05 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 1.537450 3 6 0 1.166718 -0.000000 2.378492 4 6 0 1.178843 -0.000000 3.766211 5 6 0 0.000000 0.000000 4.501025 6 6 0 -1.178843 0.000000 3.766211 7 6 0 -1.166718 0.000000 2.378492 8 1 0 -2.155855 0.000000 2.005983 9 1 0 -2.142218 0.000000 4.266312 10 1 0 0.000000 -0.000000 5.586381 11 1 0 2.142218 -0.000000 4.266312 12 1 0 2.155855 -0.000000 2.005983 13 6 0 1.331471 -0.000000 -0.768725 14 6 0 2.643193 -0.000000 -0.178839 15 6 0 3.851056 -0.000000 -0.862198 16 6 0 3.898002 -0.000000 -2.250512 17 6 0 2.672213 -0.000000 -2.904013 18 6 0 1.476475 -0.000000 -2.199653 19 1 0 0.659305 -0.000000 -2.870017 20 1 0 2.623626 -0.000000 -3.988371 21 1 0 4.837948 -0.000000 -2.793190 22 1 0 4.765843 -0.000000 -0.277941 23 1 0 2.815160 -0.000000 0.864034 24 6 0 -1.331471 0.000000 -0.768725 25 6 0 -1.476475 0.000000 -2.199653 26 6 0 -2.672213 0.000000 -2.904013 27 6 0 -3.898002 0.000000 -2.250512 28 6 0 -3.851056 0.000000 -0.862198 29 6 0 -2.643193 0.000000 -0.178839 30 1 0 -2.815160 0.000000 0.864034 31 1 0 -4.765843 0.000000 -0.277941 32 1 0 -4.837948 0.000000 -2.793190 33 1 0 -2.623626 0.000000 -3.988371 34 1 0 -0.659305 0.000000 -2.870017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537450 0.000000 3 C 2.649236 1.438256 0.000000 4 C 3.946393 2.521318 1.387772 0.000000 5 C 4.501025 2.963574 2.422060 1.389108 0.000000 6 C 3.946393 2.521318 2.725329 2.357686 1.389108 7 C 2.649236 1.438256 2.333435 2.725329 2.422060 8 H 2.944772 2.206181 3.343389 3.770757 3.297414 9 H 4.773941 3.469262 3.809582 3.358503 2.155037 10 H 5.586381 4.048930 3.413471 2.168568 1.085356 11 H 4.773941 3.469262 2.124962 1.085445 2.155037 12 H 2.944772 2.206181 1.056956 2.013195 3.297414 13 C 1.537450 2.662942 3.151526 4.537504 5.435354 14 C 2.649236 3.151526 2.952951 4.208056 5.374718 15 C 3.946393 4.537504 4.208056 5.344426 6.602635 16 C 4.501025 5.435354 5.374718 6.602635 7.796003 17 C 3.946393 5.183370 5.492848 6.835353 7.872440 18 C 2.649236 4.018199 4.588612 5.973284 6.861418 19 H 2.944772 4.456506 5.272979 6.656534 7.400468 20 H 4.773941 6.117034 6.531425 7.888025 8.885564 21 H 5.586381 6.493087 6.342257 7.510978 8.752789 22 H 4.773941 5.099893 4.473292 5.405713 6.749205 23 H 2.944772 2.894584 2.238514 3.331691 4.599220 24 C 1.537450 2.662942 4.018199 5.183370 5.435354 25 C 2.649236 4.018199 5.286386 6.530103 6.861418 26 C 3.946393 5.183370 6.530103 7.702112 7.872440 27 C 4.501025 5.435354 6.861418 7.872440 7.796003 28 C 3.946393 4.537504 5.973284 6.835353 6.602635 29 C 2.649236 3.151526 4.588612 5.492848 5.374718 30 H 2.944772 2.894584 4.260156 4.937073 4.599220 31 H 4.773941 5.099893 6.500147 7.189886 6.749205 32 H 5.586381 6.493087 7.924790 8.900984 8.752789 33 H 4.773941 6.117034 7.409699 8.636684 8.885564 34 H 2.944772 4.456506 5.557086 6.886095 7.400468 6 7 8 9 10 6 C 0.000000 7 C 1.387772 0.000000 8 H 2.013195 1.056956 0.000000 9 H 1.085445 2.124962 2.260370 0.000000 10 H 2.168568 3.413471 4.179349 2.516283 0.000000 11 H 3.358503 3.809582 4.856183 4.284435 2.516283 12 H 3.770757 3.343389 4.311710 4.856183 4.179349 13 C 5.183370 4.018199 4.456506 6.117034 6.493087 14 C 5.492848 4.588612 5.272979 6.531425 6.342257 15 C 6.835353 5.973284 6.656534 7.888025 7.510978 16 C 7.872440 6.861418 7.400468 8.885564 8.752789 17 C 7.702112 6.530103 6.886095 8.636684 8.900984 18 C 6.530103 5.286386 5.557086 7.409699 7.924790 19 H 6.886095 5.557086 5.630320 7.666532 8.482060 20 H 8.636684 7.409699 7.666532 9.531686 9.927702 21 H 8.900984 7.924790 8.482060 9.927702 9.675895 22 H 7.189886 6.500147 7.288773 8.268708 7.556688 23 H 4.937073 4.260156 5.100494 6.012577 5.497789 24 C 4.537504 3.151526 2.894584 5.099893 6.493087 25 C 5.973284 4.588612 4.260156 6.500147 7.924790 26 C 6.835353 5.492848 4.937073 7.189886 8.900984 27 C 6.602635 5.374718 4.599220 6.749205 8.752789 28 C 5.344426 4.208056 3.331691 5.405713 7.510978 29 C 4.208056 2.952951 2.238514 4.473292 6.342257 30 H 3.331691 2.238514 1.318610 3.468191 5.497789 31 H 5.405713 4.473292 3.468191 5.247251 7.556688 32 H 7.510978 6.342257 5.497789 7.556688 9.675895 33 H 7.888025 6.531425 6.012577 8.268708 9.927702 34 H 6.656534 5.272979 5.100494 7.288773 8.482060 11 12 13 14 15 11 H 0.000000 12 H 2.260370 0.000000 13 C 5.099893 2.894584 0.000000 14 C 4.473292 2.238514 1.438256 0.000000 15 C 5.405713 3.331691 2.521318 1.387772 0.000000 16 C 6.749205 4.599220 2.963574 2.422060 1.389108 17 C 7.189886 4.937073 2.521318 2.725329 2.357686 18 C 6.500147 4.260156 1.438256 2.333435 2.725329 19 H 7.288773 5.100494 2.206181 3.343389 3.770757 20 H 8.268708 6.012577 3.469262 3.809582 3.358503 21 H 7.556688 5.497789 4.048930 3.413471 2.168568 22 H 5.247251 3.468191 3.469262 2.124962 1.085445 23 H 3.468191 1.318610 2.206181 1.056956 2.013195 24 C 6.117034 4.456506 2.662942 4.018199 5.183370 25 C 7.409699 5.557086 3.151526 4.588612 5.492848 26 C 8.636684 6.886095 4.537504 5.973284 6.835353 27 C 8.885564 7.400468 5.435354 6.861418 7.872440 28 C 7.888025 6.656534 5.183370 6.530103 7.702112 29 C 6.531425 5.272979 4.018199 5.286386 6.530103 30 H 6.012577 5.100494 4.456506 5.557086 6.886095 31 H 8.268708 7.288773 6.117034 7.409699 8.636684 32 H 9.927702 8.482060 6.493087 7.924790 8.900984 33 H 9.531686 7.666532 5.099893 6.500147 7.189886 34 H 7.666532 5.630320 2.894584 4.260156 4.937073 16 17 18 19 20 16 C 0.000000 17 C 1.389108 0.000000 18 C 2.422060 1.387772 0.000000 19 H 3.297414 2.013195 1.056956 0.000000 20 H 2.155037 1.085445 2.124962 2.260370 0.000000 21 H 1.085356 2.168568 3.413471 4.179349 2.516283 22 H 2.155037 3.358503 3.809582 4.856183 4.284435 23 H 3.297414 3.770757 3.343389 4.311710 4.856183 24 C 5.435354 4.537504 3.151526 2.894584 5.099893 25 C 5.374718 4.208056 2.952951 2.238514 4.473292 26 C 6.602635 5.344426 4.208056 3.331691 5.405713 27 C 7.796003 6.602635 5.374718 4.599220 6.749205 28 C 7.872440 6.835353 5.492848 4.937073 7.189886 29 C 6.861418 5.973284 4.588612 4.260156 6.500147 30 H 7.400468 6.656534 5.272979 5.100494 7.288773 31 H 8.885564 7.888025 6.531425 6.012577 8.268708 32 H 8.752789 7.510978 6.342257 5.497789 7.556688 33 H 6.749205 5.405713 4.473292 3.468191 5.247251 34 H 4.599220 3.331691 2.238514 1.318610 3.468191 21 22 23 24 25 21 H 0.000000 22 H 2.516283 0.000000 23 H 4.179349 2.260370 0.000000 24 C 6.493087 6.117034 4.456506 0.000000 25 C 6.342257 6.531425 5.272979 1.438256 0.000000 26 C 7.510978 7.888025 6.656534 2.521318 1.387772 27 C 8.752789 8.885564 7.400468 2.963574 2.422060 28 C 8.900984 8.636684 6.886095 2.521318 2.725329 29 C 7.924790 7.409699 5.557086 1.438256 2.333435 30 H 8.482060 7.666532 5.630320 2.206181 3.343389 31 H 9.927702 9.531686 7.666532 3.469262 3.809582 32 H 9.675895 9.927702 8.482060 4.048930 3.413471 33 H 7.556688 8.268708 7.288773 3.469262 2.124962 34 H 5.497789 6.012577 5.100494 2.206181 1.056956 26 27 28 29 30 26 C 0.000000 27 C 1.389108 0.000000 28 C 2.357686 1.389108 0.000000 29 C 2.725329 2.422060 1.387772 0.000000 30 H 3.770757 3.297414 2.013195 1.056956 0.000000 31 H 3.358503 2.155037 1.085445 2.124962 2.260370 32 H 2.168568 1.085356 2.168568 3.413471 4.179349 33 H 1.085445 2.155037 3.358503 3.809582 4.856183 34 H 2.013195 3.297414 3.770757 3.343389 4.311710 31 32 33 34 31 H 0.000000 32 H 2.516283 0.000000 33 H 4.284435 2.516283 0.000000 34 H 4.856183 4.179349 2.260370 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 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 0.000000 0.000000 2 6 0 0.000000 1.537450 0.000000 3 6 0 1.166718 2.378492 0.000000 4 6 0 1.178843 3.766211 0.000000 5 6 0 0.000000 4.501025 0.000000 6 6 0 -1.178843 3.766211 -0.000000 7 6 0 -1.166718 2.378492 -0.000000 8 1 0 -2.155855 2.005983 0.000000 9 1 0 -2.142218 4.266312 0.000000 10 1 0 0.000000 5.586381 0.000000 11 1 0 2.142218 4.266312 0.000000 12 1 0 2.155855 2.005983 0.000000 13 6 0 1.331471 -0.768725 0.000000 14 6 0 2.643193 -0.178839 -0.000000 15 6 0 3.851056 -0.862198 -0.000000 16 6 0 3.898002 -2.250512 0.000000 17 6 0 2.672213 -2.904013 0.000000 18 6 0 1.476475 -2.199653 0.000000 19 1 0 0.659305 -2.870017 -0.000000 20 1 0 2.623626 -3.988371 -0.000000 21 1 0 4.837948 -2.793190 0.000000 22 1 0 4.765843 -0.277941 0.000000 23 1 0 2.815160 0.864034 0.000000 24 6 0 -1.331471 -0.768725 0.000000 25 6 0 -1.476475 -2.199653 0.000000 26 6 0 -2.672213 -2.904013 0.000000 27 6 0 -3.898002 -2.250512 0.000000 28 6 0 -3.851056 -0.862198 0.000000 29 6 0 -2.643193 -0.178839 0.000000 30 1 0 -2.815160 0.864034 0.000000 31 1 0 -4.765843 -0.277941 0.000000 32 1 0 -4.837948 -2.793190 0.000000 33 1 0 -2.623626 -3.988371 -0.000000 34 1 0 -0.659305 -2.870017 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3708264 0.3708264 0.1854132 Standard basis: 6-31G(d) (6D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 111 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 128 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1231.6832821034 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 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= 315 RedAO= T EigKep= 3.69D-04 NBF= 128 35 111 41 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 128 35 111 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/473902/Gau-11386.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') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A2") (A2') (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1") (A1') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A2') (E") (E") (A2") (A1") (E") (E") (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2') (A1') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2') (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1") (E") (E") (E') (E') (A1") (E") (E") (A2') (A2') (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A1") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1") (E") (E") (A2") (E") (E") (A2") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -732.700463713 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000000000 -0.000000000 -0.000000000 2 6 -0.000000000 0.000000000 -0.000243051 3 6 0.000151300 -0.000000000 0.000274774 4 6 -0.000035544 -0.000000000 -0.000046359 5 6 -0.000000000 0.000000000 -0.000089662 6 6 0.000035544 -0.000000000 -0.000046359 7 6 -0.000151300 -0.000000000 0.000274774 8 1 0.000055238 0.000000000 -0.000084746 9 1 -0.000001255 0.000000000 0.000005749 10 1 0.000000000 -0.000000000 0.000020270 11 1 0.000001255 0.000000000 0.000005749 12 1 -0.000055238 0.000000000 -0.000084746 13 6 -0.000210488 0.000000000 0.000121526 14 6 0.000313611 0.000000000 -0.000006357 15 6 -0.000057920 -0.000000000 -0.000007603 16 6 -0.000077650 0.000000000 0.000044831 17 6 -0.000022376 0.000000000 0.000053962 18 6 0.000162311 0.000000000 -0.000268417 19 1 -0.000045773 -0.000000000 0.000090210 20 1 0.000004352 -0.000000000 -0.000003962 21 1 0.000017554 -0.000000000 -0.000010135 22 1 0.000005607 0.000000000 -0.000001788 23 1 -0.000101011 0.000000000 -0.000005464 24 6 0.000210488 -0.000000000 0.000121526 25 6 -0.000162311 0.000000000 -0.000268417 26 6 0.000022376 0.000000000 0.000053962 27 6 0.000077650 -0.000000000 0.000044831 28 6 0.000057920 -0.000000000 -0.000007603 29 6 -0.000313611 -0.000000000 -0.000006357 30 1 0.000101011 0.000000000 -0.000005464 31 1 -0.000005607 0.000000000 -0.000001788 32 1 -0.000017554 0.000000000 -0.000010135 33 1 -0.000004352 -0.000000000 -0.000003962 34 1 0.000045773 -0.000000000 0.000090210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313611 RMS 0.000092620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117906 RMS 0.000038212 Search for a local minimum. Step number 7 out of a maximum of 187 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 3 2 4 5 6 7 DE= -1.53D-05 DEPred=-1.32D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.81D-03 DXNew= 1.4270D+00 2.9417D-02 Trust test= 1.16D+00 RLast= 9.81D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01200 Eigenvalues --- 0.01200 0.01200 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 0.01765 Eigenvalues --- 0.01765 0.13692 0.15705 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 0.18052 0.21994 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23392 0.23392 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.33476 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 --- 0.34830 0.34873 0.37862 0.37862 0.37862 Eigenvalues --- 0.38006 0.38910 0.38910 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.42385 0.53860 Eigenvalues --- 0.94154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.36136300D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25917 -0.25917 Iteration 1 RMS(Cart)= 0.00020664 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.76D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90536 -0.00001 -0.00045 0.00044 -0.00001 2.90535 R2 2.90536 -0.00001 -0.00045 0.00044 -0.00001 2.90535 R3 2.90536 -0.00001 -0.00045 0.00044 -0.00001 2.90535 R4 2.71791 0.00012 0.00048 -0.00006 0.00041 2.71832 R5 2.71791 0.00012 0.00048 -0.00006 0.00041 2.71832 R6 2.62251 -0.00008 0.00005 -0.00024 -0.00019 2.62232 R7 1.99736 -0.00002 -0.00026 0.00018 -0.00009 1.99727 R8 2.62503 -0.00002 -0.00010 0.00003 -0.00007 2.62497 R9 2.05119 0.00000 0.00004 -0.00002 0.00002 2.05121 R10 2.62503 -0.00002 -0.00010 0.00003 -0.00007 2.62497 R11 2.05103 0.00002 -0.00000 0.00007 0.00007 2.05109 R12 2.62251 -0.00008 0.00005 -0.00024 -0.00019 2.62232 R13 2.05119 0.00000 0.00004 -0.00002 0.00002 2.05121 R14 1.99736 -0.00002 -0.00026 0.00018 -0.00009 1.99727 R15 2.71791 0.00012 0.00048 -0.00006 0.00041 2.71832 R16 2.71791 0.00012 0.00048 -0.00006 0.00041 2.71832 R17 2.62251 -0.00008 0.00005 -0.00024 -0.00019 2.62232 R18 1.99736 -0.00002 -0.00026 0.00018 -0.00009 1.99727 R19 2.62503 -0.00002 -0.00010 0.00003 -0.00007 2.62497 R20 2.05119 0.00000 0.00004 -0.00002 0.00002 2.05121 R21 2.62503 -0.00002 -0.00010 0.00003 -0.00007 2.62497 R22 2.05103 0.00002 -0.00000 0.00007 0.00007 2.05109 R23 2.62251 -0.00008 0.00005 -0.00024 -0.00019 2.62232 R24 2.05119 0.00000 0.00004 -0.00002 0.00002 2.05121 R25 1.99736 -0.00002 -0.00026 0.00018 -0.00009 1.99727 R26 2.71791 0.00012 0.00048 -0.00006 0.00041 2.71832 R27 2.71791 0.00012 0.00048 -0.00006 0.00041 2.71832 R28 2.62251 -0.00008 0.00005 -0.00024 -0.00019 2.62232 R29 1.99736 -0.00002 -0.00026 0.00018 -0.00009 1.99727 R30 2.62503 -0.00002 -0.00010 0.00003 -0.00007 2.62497 R31 2.05119 0.00000 0.00004 -0.00002 0.00002 2.05121 R32 2.62503 -0.00002 -0.00010 0.00003 -0.00007 2.62497 R33 2.05103 0.00002 -0.00000 0.00007 0.00007 2.05109 R34 2.62251 -0.00008 0.00005 -0.00024 -0.00019 2.62232 R35 2.05119 0.00000 0.00004 -0.00002 0.00002 2.05121 R36 1.99736 -0.00002 -0.00026 0.00018 -0.00009 1.99727 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.19539 0.00002 0.00002 0.00007 0.00009 2.19548 A5 2.19539 0.00002 0.00002 0.00007 0.00009 2.19548 A6 1.89241 -0.00004 -0.00004 -0.00014 -0.00018 1.89223 A7 2.20412 -0.00000 -0.00009 0.00014 0.00005 2.20417 A8 2.15683 -0.00010 -0.00051 -0.00026 -0.00077 2.15606 A9 1.92223 0.00010 0.00060 0.00012 0.00072 1.92295 A10 2.11946 -0.00001 0.00000 -0.00006 -0.00006 2.11940 A11 2.05835 0.00001 -0.00003 0.00008 0.00006 2.05841 A12 2.10537 -0.00000 0.00003 -0.00003 -0.00000 2.10537 A13 2.02679 0.00005 0.00022 -0.00002 0.00020 2.02699 A14 2.12820 -0.00002 -0.00011 0.00001 -0.00010 2.12810 A15 2.12820 -0.00002 -0.00011 0.00001 -0.00010 2.12810 A16 2.11946 -0.00001 0.00000 -0.00006 -0.00006 2.11940 A17 2.10537 -0.00000 0.00003 -0.00003 -0.00000 2.10537 A18 2.05835 0.00001 -0.00003 0.00008 0.00006 2.05841 A19 2.20412 -0.00000 -0.00009 0.00014 0.00005 2.20417 A20 2.15683 -0.00010 -0.00051 -0.00026 -0.00077 2.15606 A21 1.92223 0.00010 0.00060 0.00012 0.00072 1.92295 A22 2.19539 0.00002 0.00002 0.00007 0.00009 2.19548 A23 2.19539 0.00002 0.00002 0.00007 0.00009 2.19548 A24 1.89241 -0.00004 -0.00004 -0.00014 -0.00018 1.89223 A25 2.20412 -0.00000 -0.00009 0.00014 0.00005 2.20417 A26 2.15683 -0.00010 -0.00051 -0.00026 -0.00077 2.15606 A27 1.92223 0.00010 0.00060 0.00012 0.00072 1.92295 A28 2.11946 -0.00001 0.00000 -0.00006 -0.00006 2.11940 A29 2.05835 0.00001 -0.00003 0.00008 0.00006 2.05841 A30 2.10537 -0.00000 0.00003 -0.00003 -0.00000 2.10537 A31 2.02679 0.00005 0.00022 -0.00002 0.00020 2.02699 A32 2.12820 -0.00002 -0.00011 0.00001 -0.00010 2.12810 A33 2.12820 -0.00002 -0.00011 0.00001 -0.00010 2.12810 A34 2.11946 -0.00001 0.00000 -0.00006 -0.00006 2.11940 A35 2.10537 -0.00000 0.00003 -0.00003 -0.00000 2.10537 A36 2.05835 0.00001 -0.00003 0.00008 0.00006 2.05841 A37 2.20412 -0.00000 -0.00009 0.00014 0.00005 2.20417 A38 2.15683 -0.00010 -0.00051 -0.00026 -0.00077 2.15606 A39 1.92223 0.00010 0.00060 0.00012 0.00072 1.92295 A40 2.19539 0.00002 0.00002 0.00007 0.00009 2.19548 A41 2.19539 0.00002 0.00002 0.00007 0.00009 2.19548 A42 1.89241 -0.00004 -0.00004 -0.00014 -0.00018 1.89223 A43 2.20412 -0.00000 -0.00009 0.00014 0.00005 2.20417 A44 2.15683 -0.00010 -0.00051 -0.00026 -0.00077 2.15606 A45 1.92223 0.00010 0.00060 0.00012 0.00072 1.92295 A46 2.11946 -0.00001 0.00000 -0.00006 -0.00006 2.11940 A47 2.05835 0.00001 -0.00003 0.00008 0.00006 2.05841 A48 2.10537 -0.00000 0.00003 -0.00003 -0.00000 2.10537 A49 2.02679 0.00005 0.00022 -0.00002 0.00020 2.02699 A50 2.12820 -0.00002 -0.00011 0.00001 -0.00010 2.12810 A51 2.12820 -0.00002 -0.00011 0.00001 -0.00010 2.12810 A52 2.11946 -0.00001 0.00000 -0.00006 -0.00006 2.11940 A53 2.10537 -0.00000 0.00003 -0.00003 -0.00000 2.10537 A54 2.05835 0.00001 -0.00003 0.00008 0.00006 2.05841 A55 2.20412 -0.00000 -0.00009 0.00014 0.00005 2.20417 A56 2.15683 -0.00010 -0.00051 -0.00026 -0.00077 2.15606 A57 1.92223 0.00010 0.00060 0.00012 0.00072 1.92295 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-6.806860D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5375 -DE/DX = 0.0 ! ! R3 R(1,24) 1.5375 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4383 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.4383 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3878 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.057 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3891 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3891 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0854 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3878 -DE/DX = -0.0001 ! ! R13 R(6,9) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.057 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4383 -DE/DX = 0.0001 ! ! R16 R(13,18) 1.4383 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.3878 -DE/DX = -0.0001 ! ! R18 R(14,23) 1.057 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3891 -DE/DX = 0.0 ! ! R20 R(15,22) 1.0854 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R22 R(16,21) 1.0854 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3878 -DE/DX = -0.0001 ! ! R24 R(17,20) 1.0854 -DE/DX = 0.0 ! ! R25 R(18,19) 1.057 -DE/DX = 0.0 ! ! R26 R(24,25) 1.4383 -DE/DX = 0.0001 ! ! R27 R(24,29) 1.4383 -DE/DX = 0.0001 ! ! R28 R(25,26) 1.3878 -DE/DX = -0.0001 ! ! R29 R(25,34) 1.057 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3891 -DE/DX = 0.0 ! ! R31 R(26,33) 1.0854 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3891 -DE/DX = 0.0 ! ! R33 R(27,32) 1.0854 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3878 -DE/DX = -0.0001 ! ! R35 R(28,31) 1.0854 -DE/DX = 0.0 ! ! R36 R(29,30) 1.057 -DE/DX = 0.0 ! ! A1 A(2,1,13) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,24) 120.0 -DE/DX = 0.0 ! ! A3 A(13,1,24) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.7864 -DE/DX = 0.0 ! ! A5 A(1,2,7) 125.7864 -DE/DX = 0.0 ! ! A6 A(3,2,7) 108.4273 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.287 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.5773 -DE/DX = -0.0001 ! ! A9 A(4,3,12) 110.1357 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 121.4361 -DE/DX = 0.0 ! ! A11 A(3,4,11) 117.935 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6289 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.1266 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.9367 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.9367 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.4361 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.6289 -DE/DX = 0.0 ! ! A18 A(7,6,9) 117.935 -DE/DX = 0.0 ! ! A19 A(2,7,6) 126.287 -DE/DX = 0.0 ! ! A20 A(2,7,8) 123.5773 -DE/DX = -0.0001 ! ! A21 A(6,7,8) 110.1357 -DE/DX = 0.0001 ! ! A22 A(1,13,14) 125.7864 -DE/DX = 0.0 ! ! A23 A(1,13,18) 125.7864 -DE/DX = 0.0 ! ! A24 A(14,13,18) 108.4273 -DE/DX = 0.0 ! ! A25 A(13,14,15) 126.287 -DE/DX = 0.0 ! ! A26 A(13,14,23) 123.5773 -DE/DX = -0.0001 ! ! A27 A(15,14,23) 110.1357 -DE/DX = 0.0001 ! ! A28 A(14,15,16) 121.4361 -DE/DX = 0.0 ! ! A29 A(14,15,22) 117.935 -DE/DX = 0.0 ! ! A30 A(16,15,22) 120.6289 -DE/DX = 0.0 ! ! A31 A(15,16,17) 116.1266 -DE/DX = 0.0 ! ! A32 A(15,16,21) 121.9367 -DE/DX = 0.0 ! ! A33 A(17,16,21) 121.9367 -DE/DX = 0.0 ! ! A34 A(16,17,18) 121.4361 -DE/DX = 0.0 ! ! A35 A(16,17,20) 120.6289 -DE/DX = 0.0 ! ! A36 A(18,17,20) 117.935 -DE/DX = 0.0 ! ! A37 A(13,18,17) 126.287 -DE/DX = 0.0 ! ! A38 A(13,18,19) 123.5773 -DE/DX = -0.0001 ! ! A39 A(17,18,19) 110.1357 -DE/DX = 0.0001 ! ! A40 A(1,24,25) 125.7864 -DE/DX = 0.0 ! ! A41 A(1,24,29) 125.7864 -DE/DX = 0.0 ! ! A42 A(25,24,29) 108.4273 -DE/DX = 0.0 ! ! A43 A(24,25,26) 126.287 -DE/DX = 0.0 ! ! A44 A(24,25,34) 123.5773 -DE/DX = -0.0001 ! ! A45 A(26,25,34) 110.1357 -DE/DX = 0.0001 ! ! A46 A(25,26,27) 121.4361 -DE/DX = 0.0 ! ! A47 A(25,26,33) 117.935 -DE/DX = 0.0 ! ! A48 A(27,26,33) 120.6289 -DE/DX = 0.0 ! ! A49 A(26,27,28) 116.1266 -DE/DX = 0.0 ! ! A50 A(26,27,32) 121.9367 -DE/DX = 0.0 ! ! A51 A(28,27,32) 121.9367 -DE/DX = 0.0 ! ! A52 A(27,28,29) 121.4361 -DE/DX = 0.0 ! ! A53 A(27,28,31) 120.6289 -DE/DX = 0.0 ! ! A54 A(29,28,31) 117.935 -DE/DX = 0.0 ! ! A55 A(24,29,28) 126.287 -DE/DX = 0.0 ! ! A56 A(24,29,30) 123.5773 -DE/DX = -0.0001 ! ! A57 A(28,29,30) 110.1357 -DE/DX = 0.0001 ! ! D1 D(13,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,13,18) 180.0 -DE/DX = 0.0 ! ! D7 D(24,1,13,14) 180.0 -DE/DX = 0.0 ! ! D8 D(24,1,13,18) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,24,25) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,24,29) 0.0 -DE/DX = 0.0 ! ! D11 D(13,1,24,25) 0.0 -DE/DX = 0.0 ! ! D12 D(13,1,24,29) 180.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) 180.0 -DE/DX = 0.0 ! ! D38 D(1,13,14,23) 0.0 -DE/DX = 0.0 ! ! D39 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D40 D(18,13,14,23) 180.0 -DE/DX = 0.0 ! ! D41 D(1,13,18,17) 180.0 -DE/DX = 0.0 ! ! D42 D(1,13,18,19) 0.0 -DE/DX = 0.0 ! ! D43 D(14,13,18,17) 0.0 -DE/DX = 0.0 ! ! D44 D(14,13,18,19) 180.0 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,22) 180.0 -DE/DX = 0.0 ! ! D47 D(23,14,15,16) 180.0 -DE/DX = 0.0 ! ! D48 D(23,14,15,22) 0.0 -DE/DX = 0.0 ! ! D49 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,21) 180.0 -DE/DX = 0.0 ! ! D51 D(22,15,16,17) 180.0 -DE/DX = 0.0 ! ! D52 D(22,15,16,21) 0.0 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,20) 180.0 -DE/DX = 0.0 ! ! D55 D(21,16,17,18) 180.0 -DE/DX = 0.0 ! ! D56 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D57 D(16,17,18,13) 0.0 -DE/DX = 0.0 ! ! D58 D(16,17,18,19) 180.0 -DE/DX = 0.0 ! ! D59 D(20,17,18,13) 180.0 -DE/DX = 0.0 ! ! D60 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! ! D61 D(1,24,25,26) 180.0 -DE/DX = 0.0 ! ! D62 D(1,24,25,34) 0.0 -DE/DX = 0.0 ! ! D63 D(29,24,25,26) 0.0 -DE/DX = 0.0 ! ! D64 D(29,24,25,34) 180.0 -DE/DX = 0.0 ! ! D65 D(1,24,29,28) 180.0 -DE/DX = 0.0 ! ! D66 D(1,24,29,30) 0.0 -DE/DX = 0.0 ! ! D67 D(25,24,29,28) 0.0 -DE/DX = 0.0 ! ! D68 D(25,24,29,30) 180.0 -DE/DX = 0.0 ! ! D69 D(24,25,26,27) 0.0 -DE/DX = 0.0 ! ! D70 D(24,25,26,33) 180.0 -DE/DX = 0.0 ! ! D71 D(34,25,26,27) 180.0 -DE/DX = 0.0 ! ! D72 D(34,25,26,33) 0.0 -DE/DX = 0.0 ! ! D73 D(25,26,27,28) 0.0 -DE/DX = 0.0 ! ! D74 D(25,26,27,32) 180.0 -DE/DX = 0.0 ! ! D75 D(33,26,27,28) 180.0 -DE/DX = 0.0 ! ! D76 D(33,26,27,32) 0.0 -DE/DX = 0.0 ! ! D77 D(26,27,28,29) 0.0 -DE/DX = 0.0 ! ! D78 D(26,27,28,31) 180.0 -DE/DX = 0.0 ! ! D79 D(32,27,28,29) 180.0 -DE/DX = 0.0 ! ! D80 D(32,27,28,31) 0.0 -DE/DX = 0.0 ! ! D81 D(27,28,29,24) 0.0 -DE/DX = 0.0 ! ! D82 D(27,28,29,30) 180.0 -DE/DX = 0.0 ! ! D83 D(31,28,29,24) 180.0 -DE/DX = 0.0 ! ! D84 D(31,28,29,30) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537450 3 6 0 1.166718 -0.000000 2.378492 4 6 0 1.178843 -0.000000 3.766211 5 6 0 0.000000 0.000000 4.501025 6 6 0 -1.178843 0.000000 3.766211 7 6 0 -1.166718 0.000000 2.378492 8 1 0 -2.155855 0.000000 2.005983 9 1 0 -2.142218 0.000000 4.266312 10 1 0 0.000000 0.000000 5.586381 11 1 0 2.142218 -0.000000 4.266312 12 1 0 2.155855 -0.000000 2.005983 13 6 0 1.331471 -0.000000 -0.768725 14 6 0 2.643193 -0.000000 -0.178839 15 6 0 3.851056 -0.000000 -0.862198 16 6 0 3.898002 -0.000000 -2.250512 17 6 0 2.672213 -0.000000 -2.904013 18 6 0 1.476475 -0.000000 -2.199653 19 1 0 0.659305 0.000000 -2.870017 20 1 0 2.623626 0.000000 -3.988371 21 1 0 4.837948 -0.000000 -2.793190 22 1 0 4.765843 -0.000000 -0.277941 23 1 0 2.815160 -0.000000 0.864034 24 6 0 -1.331471 0.000000 -0.768725 25 6 0 -1.476475 -0.000000 -2.199653 26 6 0 -2.672213 0.000000 -2.904013 27 6 0 -3.898002 0.000000 -2.250512 28 6 0 -3.851056 0.000000 -0.862198 29 6 0 -2.643193 0.000000 -0.178839 30 1 0 -2.815160 0.000000 0.864034 31 1 0 -4.765843 0.000000 -0.277941 32 1 0 -4.837948 0.000000 -2.793190 33 1 0 -2.623626 0.000000 -3.988371 34 1 0 -0.659305 0.000000 -2.870017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537450 0.000000 3 C 2.649236 1.438256 0.000000 4 C 3.946393 2.521318 1.387772 0.000000 5 C 4.501025 2.963574 2.422060 1.389108 0.000000 6 C 3.946393 2.521318 2.725329 2.357686 1.389108 7 C 2.649236 1.438256 2.333435 2.725329 2.422060 8 H 2.944772 2.206181 3.343389 3.770757 3.297414 9 H 4.773941 3.469262 3.809582 3.358503 2.155037 10 H 5.586381 4.048930 3.413471 2.168568 1.085356 11 H 4.773941 3.469262 2.124962 1.085445 2.155037 12 H 2.944772 2.206181 1.056956 2.013195 3.297414 13 C 1.537450 2.662942 3.151526 4.537504 5.435354 14 C 2.649236 3.151526 2.952951 4.208056 5.374718 15 C 3.946393 4.537504 4.208056 5.344426 6.602635 16 C 4.501025 5.435354 5.374718 6.602635 7.796003 17 C 3.946393 5.183370 5.492848 6.835353 7.872440 18 C 2.649236 4.018199 4.588612 5.973284 6.861418 19 H 2.944772 4.456506 5.272979 6.656534 7.400468 20 H 4.773941 6.117034 6.531425 7.888025 8.885564 21 H 5.586381 6.493087 6.342257 7.510978 8.752789 22 H 4.773941 5.099893 4.473292 5.405713 6.749205 23 H 2.944772 2.894584 2.238514 3.331691 4.599220 24 C 1.537450 2.662942 4.018199 5.183370 5.435354 25 C 2.649236 4.018199 5.286386 6.530103 6.861418 26 C 3.946393 5.183370 6.530103 7.702112 7.872440 27 C 4.501025 5.435354 6.861418 7.872440 7.796003 28 C 3.946393 4.537504 5.973284 6.835353 6.602635 29 C 2.649236 3.151526 4.588612 5.492848 5.374718 30 H 2.944772 2.894584 4.260156 4.937073 4.599220 31 H 4.773941 5.099893 6.500147 7.189886 6.749205 32 H 5.586381 6.493087 7.924790 8.900984 8.752789 33 H 4.773941 6.117034 7.409699 8.636684 8.885564 34 H 2.944772 4.456506 5.557086 6.886095 7.400468 6 7 8 9 10 6 C 0.000000 7 C 1.387772 0.000000 8 H 2.013195 1.056956 0.000000 9 H 1.085445 2.124962 2.260370 0.000000 10 H 2.168568 3.413471 4.179349 2.516283 0.000000 11 H 3.358503 3.809582 4.856183 4.284435 2.516283 12 H 3.770757 3.343389 4.311710 4.856183 4.179349 13 C 5.183370 4.018199 4.456506 6.117034 6.493087 14 C 5.492848 4.588612 5.272979 6.531425 6.342257 15 C 6.835353 5.973284 6.656534 7.888025 7.510978 16 C 7.872440 6.861418 7.400468 8.885564 8.752789 17 C 7.702112 6.530103 6.886095 8.636684 8.900984 18 C 6.530103 5.286386 5.557086 7.409699 7.924790 19 H 6.886095 5.557086 5.630320 7.666532 8.482060 20 H 8.636684 7.409699 7.666532 9.531686 9.927702 21 H 8.900984 7.924790 8.482060 9.927702 9.675895 22 H 7.189886 6.500147 7.288773 8.268708 7.556688 23 H 4.937073 4.260156 5.100494 6.012577 5.497789 24 C 4.537504 3.151526 2.894584 5.099893 6.493087 25 C 5.973284 4.588612 4.260156 6.500147 7.924790 26 C 6.835353 5.492848 4.937073 7.189886 8.900984 27 C 6.602635 5.374718 4.599220 6.749205 8.752789 28 C 5.344426 4.208056 3.331691 5.405713 7.510978 29 C 4.208056 2.952951 2.238514 4.473292 6.342257 30 H 3.331691 2.238514 1.318610 3.468191 5.497789 31 H 5.405713 4.473292 3.468191 5.247251 7.556688 32 H 7.510978 6.342257 5.497789 7.556688 9.675895 33 H 7.888025 6.531425 6.012577 8.268708 9.927702 34 H 6.656534 5.272979 5.100494 7.288773 8.482060 11 12 13 14 15 11 H 0.000000 12 H 2.260370 0.000000 13 C 5.099893 2.894584 0.000000 14 C 4.473292 2.238514 1.438256 0.000000 15 C 5.405713 3.331691 2.521318 1.387772 0.000000 16 C 6.749205 4.599220 2.963574 2.422060 1.389108 17 C 7.189886 4.937073 2.521318 2.725329 2.357686 18 C 6.500147 4.260156 1.438256 2.333435 2.725329 19 H 7.288773 5.100494 2.206181 3.343389 3.770757 20 H 8.268708 6.012577 3.469262 3.809582 3.358503 21 H 7.556688 5.497789 4.048930 3.413471 2.168568 22 H 5.247251 3.468191 3.469262 2.124962 1.085445 23 H 3.468191 1.318610 2.206181 1.056956 2.013195 24 C 6.117034 4.456506 2.662942 4.018199 5.183370 25 C 7.409699 5.557086 3.151526 4.588612 5.492848 26 C 8.636684 6.886095 4.537504 5.973284 6.835353 27 C 8.885564 7.400468 5.435354 6.861418 7.872440 28 C 7.888025 6.656534 5.183370 6.530103 7.702112 29 C 6.531425 5.272979 4.018199 5.286386 6.530103 30 H 6.012577 5.100494 4.456506 5.557086 6.886095 31 H 8.268708 7.288773 6.117034 7.409699 8.636684 32 H 9.927702 8.482060 6.493087 7.924790 8.900984 33 H 9.531686 7.666532 5.099893 6.500147 7.189886 34 H 7.666532 5.630320 2.894584 4.260156 4.937073 16 17 18 19 20 16 C 0.000000 17 C 1.389108 0.000000 18 C 2.422060 1.387772 0.000000 19 H 3.297414 2.013195 1.056956 0.000000 20 H 2.155037 1.085445 2.124962 2.260370 0.000000 21 H 1.085356 2.168568 3.413471 4.179349 2.516283 22 H 2.155037 3.358503 3.809582 4.856183 4.284435 23 H 3.297414 3.770757 3.343389 4.311710 4.856183 24 C 5.435354 4.537504 3.151526 2.894584 5.099893 25 C 5.374718 4.208056 2.952951 2.238514 4.473292 26 C 6.602635 5.344426 4.208056 3.331691 5.405713 27 C 7.796003 6.602635 5.374718 4.599220 6.749205 28 C 7.872440 6.835353 5.492848 4.937073 7.189886 29 C 6.861418 5.973284 4.588612 4.260156 6.500147 30 H 7.400468 6.656534 5.272979 5.100494 7.288773 31 H 8.885564 7.888025 6.531425 6.012577 8.268708 32 H 8.752789 7.510978 6.342257 5.497789 7.556688 33 H 6.749205 5.405713 4.473292 3.468191 5.247251 34 H 4.599220 3.331691 2.238514 1.318610 3.468191 21 22 23 24 25 21 H 0.000000 22 H 2.516283 0.000000 23 H 4.179349 2.260370 0.000000 24 C 6.493087 6.117034 4.456506 0.000000 25 C 6.342257 6.531425 5.272979 1.438256 0.000000 26 C 7.510978 7.888025 6.656534 2.521318 1.387772 27 C 8.752789 8.885564 7.400468 2.963574 2.422060 28 C 8.900984 8.636684 6.886095 2.521318 2.725329 29 C 7.924790 7.409699 5.557086 1.438256 2.333435 30 H 8.482060 7.666532 5.630320 2.206181 3.343389 31 H 9.927702 9.531686 7.666532 3.469262 3.809582 32 H 9.675895 9.927702 8.482060 4.048930 3.413471 33 H 7.556688 8.268708 7.288773 3.469262 2.124962 34 H 5.497789 6.012577 5.100494 2.206181 1.056956 26 27 28 29 30 26 C 0.000000 27 C 1.389108 0.000000 28 C 2.357686 1.389108 0.000000 29 C 2.725329 2.422060 1.387772 0.000000 30 H 3.770757 3.297414 2.013195 1.056956 0.000000 31 H 3.358503 2.155037 1.085445 2.124962 2.260370 32 H 2.168568 1.085356 2.168568 3.413471 4.179349 33 H 1.085445 2.155037 3.358503 3.809582 4.856183 34 H 2.013195 3.297414 3.770757 3.343389 4.311710 31 32 33 34 31 H 0.000000 32 H 2.516283 0.000000 33 H 4.284435 2.516283 0.000000 34 H 4.856183 4.179349 2.260370 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 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 0.000000 0.000000 2 6 0 0.000000 1.537450 0.000000 3 6 0 1.166718 2.378492 0.000000 4 6 0 1.178843 3.766211 0.000000 5 6 0 0.000000 4.501025 0.000000 6 6 0 -1.178843 3.766211 -0.000000 7 6 0 -1.166718 2.378492 -0.000000 8 1 0 -2.155855 2.005983 0.000000 9 1 0 -2.142218 4.266312 0.000000 10 1 0 0.000000 5.586381 0.000000 11 1 0 2.142218 4.266312 0.000000 12 1 0 2.155855 2.005983 0.000000 13 6 0 1.331471 -0.768725 0.000000 14 6 0 2.643193 -0.178839 -0.000000 15 6 0 3.851056 -0.862198 -0.000000 16 6 0 3.898002 -2.250512 0.000000 17 6 0 2.672213 -2.904013 0.000000 18 6 0 1.476475 -2.199653 0.000000 19 1 0 0.659305 -2.870017 -0.000000 20 1 0 2.623626 -3.988371 -0.000000 21 1 0 4.837948 -2.793190 0.000000 22 1 0 4.765843 -0.277941 0.000000 23 1 0 2.815160 0.864034 -0.000000 24 6 0 -1.331471 -0.768725 0.000000 25 6 0 -1.476475 -2.199653 0.000000 26 6 0 -2.672213 -2.904013 0.000000 27 6 0 -3.898002 -2.250512 0.000000 28 6 0 -3.851056 -0.862198 0.000000 29 6 0 -2.643193 -0.178839 0.000000 30 1 0 -2.815160 0.864034 0.000000 31 1 0 -4.765843 -0.277941 0.000000 32 1 0 -4.837948 -2.793190 0.000000 33 1 0 -2.623626 -3.988371 0.000000 34 1 0 -0.659305 -2.870017 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3708264 0.3708264 0.1854132 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A2") (A2') (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1") (A1') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A2') (E") (E") (A2") (A1") (E") (E") (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2') (A1') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2') (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1") (E") (E") (E') (E') (A1") (E") (E") (A2') (A2') (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A1") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1") (E") (E") (A2") (E") (E") (A2") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.44032 -10.37200 -10.37200 -10.37200 -10.33605 Alpha occ. eigenvalues -- -10.33605 -10.33605 -10.33605 -10.33605 -10.33605 Alpha occ. eigenvalues -- -10.33512 -10.33512 -10.33512 -10.32404 -10.32404 Alpha occ. eigenvalues -- -10.32404 -10.32402 -10.32402 -10.32402 -1.01171 Alpha occ. eigenvalues -- -0.99307 -0.99307 -0.94061 -0.89716 -0.89716 Alpha occ. eigenvalues -- -0.88246 -0.88246 -0.87893 -0.82965 -0.75367 Alpha occ. eigenvalues -- -0.75367 -0.75105 -0.75105 -0.72306 -0.71812 Alpha occ. eigenvalues -- -0.66403 -0.65415 -0.65415 -0.61508 -0.61508 Alpha occ. eigenvalues -- -0.59227 -0.59046 -0.59046 -0.57671 -0.56410 Alpha occ. eigenvalues -- -0.56410 -0.54079 -0.54079 -0.53085 -0.53036 Alpha occ. eigenvalues -- -0.51417 -0.50144 -0.50144 -0.49917 -0.49917 Alpha occ. eigenvalues -- -0.46087 -0.46087 -0.44776 -0.44617 -0.39273 Alpha occ. eigenvalues -- -0.39273 -0.38569 -0.38569 -0.38377 Alpha virt. eigenvalues -- -0.27635 -0.15126 -0.15126 -0.13730 -0.13730 Alpha virt. eigenvalues -- -0.12182 -0.08742 -0.06582 -0.02265 -0.02265 Alpha virt. eigenvalues -- 0.00544 0.00544 0.01409 0.02071 0.02071 Alpha virt. eigenvalues -- 0.03337 0.03337 0.04173 0.04615 0.05447 Alpha virt. eigenvalues -- 0.06440 0.06440 0.07914 0.08645 0.08645 Alpha virt. eigenvalues -- 0.14836 0.14836 0.15636 0.15636 0.15641 Alpha virt. eigenvalues -- 0.16960 0.19333 0.19333 0.19496 0.20730 Alpha virt. eigenvalues -- 0.23476 0.23476 0.28423 0.30225 0.30225 Alpha virt. eigenvalues -- 0.35353 0.35618 0.35618 0.38679 0.38840 Alpha virt. eigenvalues -- 0.38840 0.40676 0.40676 0.40782 0.42255 Alpha virt. eigenvalues -- 0.42357 0.42754 0.42754 0.43061 0.43399 Alpha virt. eigenvalues -- 0.43399 0.45255 0.45255 0.45644 0.45644 Alpha virt. eigenvalues -- 0.46689 0.47083 0.47800 0.47800 0.48032 Alpha virt. eigenvalues -- 0.48255 0.48928 0.48928 0.48979 0.48979 Alpha virt. eigenvalues -- 0.50533 0.52787 0.52787 0.55991 0.55991 Alpha virt. eigenvalues -- 0.56719 0.57134 0.57134 0.58703 0.60951 Alpha virt. eigenvalues -- 0.66326 0.66326 0.68339 0.68470 0.70456 Alpha virt. eigenvalues -- 0.70456 0.71668 0.71699 0.71699 0.72227 Alpha virt. eigenvalues -- 0.72288 0.72288 0.76971 0.76971 0.77666 Alpha virt. eigenvalues -- 0.77666 0.78052 0.80126 0.80645 0.80645 Alpha virt. eigenvalues -- 0.81086 0.81835 0.86868 0.86935 0.86935 Alpha virt. eigenvalues -- 0.93796 0.94182 0.94182 0.95636 0.95636 Alpha virt. eigenvalues -- 0.96618 1.02186 1.02186 1.02497 1.02497 Alpha virt. eigenvalues -- 1.05475 1.05475 1.06899 1.08029 1.10845 Alpha virt. eigenvalues -- 1.10845 1.11375 1.11375 1.11434 1.13216 Alpha virt. eigenvalues -- 1.13783 1.13783 1.21280 1.21765 1.21765 Alpha virt. eigenvalues -- 1.28420 1.28556 1.28556 1.28838 1.31949 Alpha virt. eigenvalues -- 1.31949 1.34708 1.35158 1.35158 1.35528 Alpha virt. eigenvalues -- 1.35644 1.35644 1.36884 1.36884 1.38838 Alpha virt. eigenvalues -- 1.38977 1.38977 1.39120 1.43152 1.50887 Alpha virt. eigenvalues -- 1.50921 1.50921 1.55091 1.55091 1.55535 Alpha virt. eigenvalues -- 1.64490 1.66758 1.66758 1.70898 1.70914 Alpha virt. eigenvalues -- 1.70914 1.72674 1.72674 1.74305 1.78316 Alpha virt. eigenvalues -- 1.78316 1.80283 1.85218 1.85218 1.87182 Alpha virt. eigenvalues -- 1.88170 1.88170 1.89738 1.93141 1.93141 Alpha virt. eigenvalues -- 1.96464 1.96464 1.96474 1.98762 2.01150 Alpha virt. eigenvalues -- 2.01150 2.01563 2.02419 2.03790 2.03790 Alpha virt. eigenvalues -- 2.08013 2.08013 2.08304 2.08304 2.10101 Alpha virt. eigenvalues -- 2.10859 2.12362 2.12362 2.15044 2.17007 Alpha virt. eigenvalues -- 2.17007 2.22352 2.24209 2.29014 2.29014 Alpha virt. eigenvalues -- 2.30397 2.30397 2.43721 2.43721 2.45492 Alpha virt. eigenvalues -- 2.46215 2.49491 2.50167 2.50167 2.51983 Alpha virt. eigenvalues -- 2.51983 2.53438 2.53947 2.55518 2.55518 Alpha virt. eigenvalues -- 2.62067 2.62067 2.64427 2.64427 2.64559 Alpha virt. eigenvalues -- 2.68533 2.68533 2.75772 2.78733 2.80902 Alpha virt. eigenvalues -- 2.80902 2.95927 3.00200 3.00200 3.22020 Alpha virt. eigenvalues -- 3.26512 3.26512 3.81533 3.94861 3.94861 Alpha virt. eigenvalues -- 3.96272 3.98209 3.98209 4.00270 4.00919 Alpha virt. eigenvalues -- 4.00919 4.06583 4.20743 4.20743 4.21449 Alpha virt. eigenvalues -- 4.21449 4.21990 4.32061 4.52060 4.52060 Alpha virt. eigenvalues -- 4.61356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021072 0.353118 -0.021668 0.003687 -0.000224 0.003687 2 C 0.353118 4.875346 0.473469 -0.032909 -0.029112 -0.032909 3 C -0.021668 0.473469 5.030023 0.521959 -0.020861 -0.047181 4 C 0.003687 -0.032909 0.521959 4.876201 0.529602 -0.037017 5 C -0.000224 -0.029112 -0.020861 0.529602 4.814029 0.529602 6 C 0.003687 -0.032909 -0.047181 -0.037017 0.529602 4.876201 7 C -0.021668 0.473469 -0.044656 -0.047181 -0.020861 0.521959 8 H -0.000902 -0.053733 0.004787 0.001168 0.005407 -0.029659 9 H -0.000101 0.003708 0.000417 0.004473 -0.038637 0.366122 10 H 0.000005 0.000548 0.004635 -0.037361 0.359941 -0.037361 11 H -0.000101 0.003708 -0.037048 0.366122 -0.038637 0.004473 12 H -0.000902 -0.053733 0.346692 -0.029659 0.005407 0.001168 13 C 0.353118 -0.041246 -0.020921 0.000495 -0.000021 -0.000065 14 C -0.021668 -0.020921 -0.008260 0.001329 -0.000026 0.000017 15 C 0.003687 0.000495 0.001329 -0.000087 0.000001 -0.000000 16 C -0.000224 -0.000021 -0.000026 0.000001 -0.000000 0.000000 17 C 0.003687 -0.000065 0.000017 -0.000000 0.000000 -0.000000 18 C -0.021668 0.004794 -0.000454 0.000005 -0.000000 -0.000000 19 H -0.000902 0.000001 -0.000003 0.000000 -0.000000 -0.000000 20 H -0.000101 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000005 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000101 0.000006 0.000082 -0.000002 0.000000 -0.000000 23 H -0.000902 -0.003952 -0.015664 0.002203 -0.000048 0.000005 24 C 0.353118 -0.041246 0.004794 -0.000065 -0.000021 0.000495 25 C -0.021668 0.004794 -0.000065 -0.000000 -0.000000 0.000005 26 C 0.003687 -0.000065 -0.000000 -0.000000 0.000000 -0.000000 27 C -0.000224 -0.000021 -0.000000 0.000000 -0.000000 0.000001 28 C 0.003687 0.000495 0.000005 -0.000000 0.000001 -0.000087 29 C -0.021668 -0.020921 -0.000454 0.000017 -0.000026 0.001329 30 H -0.000902 -0.003952 -0.000354 0.000005 -0.000048 0.002203 31 H -0.000101 0.000006 0.000000 -0.000000 0.000000 -0.000002 32 H 0.000005 0.000000 0.000000 -0.000000 0.000000 -0.000000 33 H -0.000101 0.000000 -0.000000 0.000000 0.000000 0.000000 34 H -0.000902 0.000001 0.000004 -0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.021668 -0.000902 -0.000101 0.000005 -0.000101 -0.000902 2 C 0.473469 -0.053733 0.003708 0.000548 0.003708 -0.053733 3 C -0.044656 0.004787 0.000417 0.004635 -0.037048 0.346692 4 C -0.047181 0.001168 0.004473 -0.037361 0.366122 -0.029659 5 C -0.020861 0.005407 -0.038637 0.359941 -0.038637 0.005407 6 C 0.521959 -0.029659 0.366122 -0.037361 0.004473 0.001168 7 C 5.030023 0.346692 -0.037048 0.004635 0.000417 0.004787 8 H 0.346692 0.585113 -0.008703 -0.000205 0.000014 -0.000288 9 H -0.037048 -0.008703 0.534609 -0.003844 -0.000183 0.000014 10 H 0.004635 -0.000205 -0.003844 0.521301 -0.003844 -0.000205 11 H 0.000417 0.000014 -0.000183 -0.003844 0.534609 -0.008703 12 H 0.004787 -0.000288 0.000014 -0.000205 -0.008703 0.585113 13 C 0.004794 0.000001 0.000000 0.000000 0.000006 -0.003952 14 C -0.000454 -0.000003 0.000000 0.000000 0.000082 -0.015664 15 C 0.000005 0.000000 0.000000 -0.000000 -0.000002 0.002203 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000048 17 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000005 18 C -0.000065 0.000004 -0.000000 0.000000 0.000000 -0.000354 19 H 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 0.000003 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000114 23 H -0.000354 0.000003 0.000000 0.000000 0.000114 0.010981 24 C -0.020921 -0.003952 0.000006 0.000000 0.000000 0.000001 25 C -0.000454 -0.000354 0.000000 0.000000 -0.000000 0.000004 26 C 0.000017 0.000005 -0.000000 -0.000000 0.000000 -0.000000 27 C -0.000026 -0.000048 0.000000 0.000000 0.000000 -0.000000 28 C 0.001329 0.002203 -0.000002 -0.000000 0.000000 0.000000 29 C -0.008260 -0.015664 0.000082 0.000000 0.000000 -0.000003 30 H -0.015664 0.010981 0.000114 0.000000 0.000000 0.000003 31 H 0.000082 0.000114 -0.000000 -0.000000 -0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 33 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 H -0.000003 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.353118 -0.021668 0.003687 -0.000224 0.003687 -0.021668 2 C -0.041246 -0.020921 0.000495 -0.000021 -0.000065 0.004794 3 C -0.020921 -0.008260 0.001329 -0.000026 0.000017 -0.000454 4 C 0.000495 0.001329 -0.000087 0.000001 -0.000000 0.000005 5 C -0.000021 -0.000026 0.000001 -0.000000 0.000000 -0.000000 6 C -0.000065 0.000017 -0.000000 0.000000 -0.000000 -0.000000 7 C 0.004794 -0.000454 0.000005 -0.000000 -0.000000 -0.000065 8 H 0.000001 -0.000003 0.000000 -0.000000 -0.000000 0.000004 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000006 0.000082 -0.000002 0.000000 -0.000000 0.000000 12 H -0.003952 -0.015664 0.002203 -0.000048 0.000005 -0.000354 13 C 4.875346 0.473469 -0.032909 -0.029112 -0.032909 0.473469 14 C 0.473469 5.030023 0.521959 -0.020861 -0.047181 -0.044656 15 C -0.032909 0.521959 4.876201 0.529602 -0.037017 -0.047181 16 C -0.029112 -0.020861 0.529602 4.814029 0.529602 -0.020861 17 C -0.032909 -0.047181 -0.037017 0.529602 4.876201 0.521959 18 C 0.473469 -0.044656 -0.047181 -0.020861 0.521959 5.030023 19 H -0.053733 0.004787 0.001168 0.005407 -0.029659 0.346692 20 H 0.003708 0.000417 0.004473 -0.038637 0.366122 -0.037048 21 H 0.000548 0.004635 -0.037361 0.359941 -0.037361 0.004635 22 H 0.003708 -0.037048 0.366122 -0.038637 0.004473 0.000417 23 H -0.053733 0.346692 -0.029659 0.005407 0.001168 0.004787 24 C -0.041246 0.004794 -0.000065 -0.000021 0.000495 -0.020921 25 C -0.020921 -0.000454 0.000017 -0.000026 0.001329 -0.008260 26 C 0.000495 0.000005 -0.000000 0.000001 -0.000087 0.001329 27 C -0.000021 -0.000000 0.000000 -0.000000 0.000001 -0.000026 28 C -0.000065 -0.000000 -0.000000 0.000000 -0.000000 0.000017 29 C 0.004794 -0.000065 -0.000000 -0.000000 0.000005 -0.000454 30 H 0.000001 0.000004 -0.000000 -0.000000 0.000000 -0.000003 31 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 33 H 0.000006 0.000000 -0.000000 0.000000 -0.000002 0.000082 34 H -0.003952 -0.000354 0.000005 -0.000048 0.002203 -0.015664 19 20 21 22 23 24 1 C -0.000902 -0.000101 0.000005 -0.000101 -0.000902 0.353118 2 C 0.000001 0.000000 0.000000 0.000006 -0.003952 -0.041246 3 C -0.000003 0.000000 0.000000 0.000082 -0.015664 0.004794 4 C 0.000000 0.000000 -0.000000 -0.000002 0.002203 -0.000065 5 C -0.000000 0.000000 0.000000 0.000000 -0.000048 -0.000021 6 C -0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000495 7 C 0.000004 -0.000000 0.000000 0.000000 -0.000354 -0.020921 8 H -0.000000 -0.000000 -0.000000 -0.000000 0.000003 -0.003952 9 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000006 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 0.000114 0.000000 12 H 0.000003 0.000000 0.000000 0.000114 0.010981 0.000001 13 C -0.053733 0.003708 0.000548 0.003708 -0.053733 -0.041246 14 C 0.004787 0.000417 0.004635 -0.037048 0.346692 0.004794 15 C 0.001168 0.004473 -0.037361 0.366122 -0.029659 -0.000065 16 C 0.005407 -0.038637 0.359941 -0.038637 0.005407 -0.000021 17 C -0.029659 0.366122 -0.037361 0.004473 0.001168 0.000495 18 C 0.346692 -0.037048 0.004635 0.000417 0.004787 -0.020921 19 H 0.585113 -0.008703 -0.000205 0.000014 -0.000288 -0.003952 20 H -0.008703 0.534609 -0.003844 -0.000183 0.000014 0.000006 21 H -0.000205 -0.003844 0.521301 -0.003844 -0.000205 0.000000 22 H 0.000014 -0.000183 -0.003844 0.534609 -0.008703 0.000000 23 H -0.000288 0.000014 -0.000205 -0.008703 0.585113 0.000001 24 C -0.003952 0.000006 0.000000 0.000000 0.000001 4.875346 25 C -0.015664 0.000082 0.000000 0.000000 -0.000003 0.473469 26 C 0.002203 -0.000002 -0.000000 0.000000 0.000000 -0.032909 27 C -0.000048 0.000000 0.000000 0.000000 -0.000000 -0.029112 28 C 0.000005 -0.000000 -0.000000 0.000000 -0.000000 -0.032909 29 C -0.000354 0.000000 0.000000 -0.000000 0.000004 0.473469 30 H 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 -0.053733 31 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.003708 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000548 33 H 0.000114 -0.000000 -0.000000 -0.000000 -0.000000 0.003708 34 H 0.010981 0.000114 0.000000 0.000000 0.000003 -0.053733 25 26 27 28 29 30 1 C -0.021668 0.003687 -0.000224 0.003687 -0.021668 -0.000902 2 C 0.004794 -0.000065 -0.000021 0.000495 -0.020921 -0.003952 3 C -0.000065 -0.000000 -0.000000 0.000005 -0.000454 -0.000354 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000017 0.000005 5 C -0.000000 0.000000 -0.000000 0.000001 -0.000026 -0.000048 6 C 0.000005 -0.000000 0.000001 -0.000087 0.001329 0.002203 7 C -0.000454 0.000017 -0.000026 0.001329 -0.008260 -0.015664 8 H -0.000354 0.000005 -0.000048 0.002203 -0.015664 0.010981 9 H 0.000000 -0.000000 0.000000 -0.000002 0.000082 0.000114 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000004 -0.000000 -0.000000 0.000000 -0.000003 0.000003 13 C -0.020921 0.000495 -0.000021 -0.000065 0.004794 0.000001 14 C -0.000454 0.000005 -0.000000 -0.000000 -0.000065 0.000004 15 C 0.000017 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 C -0.000026 0.000001 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.001329 -0.000087 0.000001 -0.000000 0.000005 0.000000 18 C -0.008260 0.001329 -0.000026 0.000017 -0.000454 -0.000003 19 H -0.015664 0.002203 -0.000048 0.000005 -0.000354 0.000003 20 H 0.000082 -0.000002 0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000003 0.000000 -0.000000 -0.000000 0.000004 -0.000000 24 C 0.473469 -0.032909 -0.029112 -0.032909 0.473469 -0.053733 25 C 5.030023 0.521959 -0.020861 -0.047181 -0.044656 0.004787 26 C 0.521959 4.876201 0.529602 -0.037017 -0.047181 0.001168 27 C -0.020861 0.529602 4.814029 0.529602 -0.020861 0.005407 28 C -0.047181 -0.037017 0.529602 4.876201 0.521959 -0.029659 29 C -0.044656 -0.047181 -0.020861 0.521959 5.030023 0.346692 30 H 0.004787 0.001168 0.005407 -0.029659 0.346692 0.585113 31 H 0.000417 0.004473 -0.038637 0.366122 -0.037048 -0.008703 32 H 0.004635 -0.037361 0.359941 -0.037361 0.004635 -0.000205 33 H -0.037048 0.366122 -0.038637 0.004473 0.000417 0.000014 34 H 0.346692 -0.029659 0.005407 0.001168 0.004787 -0.000288 31 32 33 34 1 C -0.000101 0.000005 -0.000101 -0.000902 2 C 0.000006 0.000000 0.000000 0.000001 3 C 0.000000 0.000000 -0.000000 0.000004 4 C -0.000000 -0.000000 0.000000 -0.000000 5 C 0.000000 0.000000 0.000000 -0.000000 6 C -0.000002 -0.000000 0.000000 0.000000 7 C 0.000082 0.000000 0.000000 -0.000003 8 H 0.000114 0.000000 0.000000 0.000003 9 H -0.000000 -0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000000 0.000000 0.000006 -0.003952 14 C -0.000000 0.000000 0.000000 -0.000354 15 C 0.000000 -0.000000 -0.000000 0.000005 16 C 0.000000 0.000000 0.000000 -0.000048 17 C 0.000000 -0.000000 -0.000002 0.002203 18 C 0.000000 0.000000 0.000082 -0.015664 19 H 0.000000 0.000000 0.000114 0.010981 20 H -0.000000 -0.000000 -0.000000 0.000114 21 H 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000000 -0.000000 0.000003 24 C 0.003708 0.000548 0.003708 -0.053733 25 C 0.000417 0.004635 -0.037048 0.346692 26 C 0.004473 -0.037361 0.366122 -0.029659 27 C -0.038637 0.359941 -0.038637 0.005407 28 C 0.366122 -0.037361 0.004473 0.001168 29 C -0.037048 0.004635 0.000417 0.004787 30 H -0.008703 -0.000205 0.000014 -0.000288 31 H 0.534609 -0.003844 -0.000183 0.000014 32 H -0.003844 0.521301 -0.003844 -0.000205 33 H -0.000183 -0.003844 0.534609 -0.008703 34 H 0.000014 -0.000205 -0.008703 0.585113 Mulliken charges: 1 1 C 0.034138 2 C 0.140850 3 C -0.170597 4 C -0.122984 5 C -0.095467 6 C -0.122984 7 C -0.170597 8 H 0.157016 9 H 0.178974 10 H 0.191754 11 H 0.178974 12 H 0.157016 13 C 0.140850 14 C -0.170597 15 C -0.122984 16 C -0.095467 17 C -0.122984 18 C -0.170597 19 H 0.157016 20 H 0.178974 21 H 0.191754 22 H 0.178974 23 H 0.157016 24 C 0.140850 25 C -0.170597 26 C -0.122984 27 C -0.095467 28 C -0.122984 29 C -0.170597 30 H 0.157016 31 H 0.178974 32 H 0.191754 33 H 0.178974 34 H 0.157016 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034138 2 C 0.140850 3 C -0.013581 4 C 0.055989 5 C 0.096287 6 C 0.055989 7 C -0.013581 13 C 0.140850 14 C -0.013581 15 C 0.055989 16 C 0.096287 17 C 0.055989 18 C -0.013581 24 C 0.140850 25 C -0.013581 26 C 0.055989 27 C 0.096287 28 C 0.055989 29 C -0.013581 Electronic spatial extent (au): = 5533.0457 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4948 YY= -54.4948 ZZ= -114.2254 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9102 YY= 19.9102 ZZ= -39.8204 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 54.8397 ZZZ= -0.0000 XYY= -0.0000 XXY= -54.8397 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2694.3647 YYYY= -2694.3647 ZZZZ= -116.7494 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -898.1216 XXZZ= -692.7495 YYZZ= -692.7495 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.231683282103D+03 E-N=-4.140660456426D+03 KE= 7.254704244977D+02 Symmetry A1 KE= 4.029342099232D+02 Symmetry A2 KE= 8.775408566980D+00 Symmetry B1 KE= 3.034114517515D+02 Symmetry B2 KE= 1.034935425597D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C19H15(1+)\BESSELMAN\10-Apr- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C19H15(+1) plana r trityl\\1,1\C,0.,0.,0.\C,0.,0.,1.5374502603\C,1.1667176695,0.,2.3784 916138\C,1.1788428563,0.,3.7662110049\C,0.,0.,4.5010245304\C,-1.178842 8563,0.,3.7662110049\C,-1.1667176695,0.,2.3784916138\H,-2.155855044,0. ,2.0059832173\H,-2.1422175617,0.,4.2663117359\H,0.,0.,5.5863806542\H,2 .1422175617,0.,4.2663117359\H,2.155855044,0.,2.0059832173\C,1.33147098 25,0.,-0.7687251302\C,2.6431929949,0.,-0.1788386661\C,3.8510558344,0., -0.8621976418\C,3.8980015864,0.,-2.2505122652\C,2.6722129781,0.,-2.904 0133631\C,1.4764753255,0.,-2.1996529477\H,0.6593049038,0.,-2.870016843 6\H,2.6236255629,0.,-3.9883706968\H,4.8379475617,0.,-2.7931903271\H,4. 7658431246,0.,-0.2779410391\H,2.8151599477,0.,0.8640336263\C,-1.331470 9825,0.,-0.7687251302\C,-1.4764753255,0.,-2.1996529477\C,-2.6722129781 ,0.,-2.9040133631\C,-3.8980015864,0.,-2.2505122652\C,-3.8510558344,0., -0.8621976418\C,-2.6431929949,0.,-0.1788386661\H,-2.8151599477,0.,0.86 40336263\H,-4.7658431246,0.,-0.2779410391\H,-4.8379475617,0.,-2.793190 3271\H,-2.6236255629,0.,-3.9883706968\H,-0.6593049038,0.,-2.8700168436 \\Version=ES64L-G16RevC.01\State=1-A1'\HF=-732.7004637\RMSD=4.413e-09\ RMSF=9.262e-05\Dipole=0.,0.,0.\Quadrupole=14.8027491,-29.6054981,14.80 27491,0.,0.,0.\PG=D03H [O(C1),3C2(.C1C1H1),SGH(C12H12)]\\@ The archive entry for this job was punched. LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 17 minutes 55.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 31.3 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 10 10:57:38 2020. 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-13362/473902/Gau-11386.chk" ------------------------ C19H15(+1) planar trityl ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.5374502603 C,0,1.1667176695,0.,2.3784916138 C,0,1.1788428563,0.,3.7662110049 C,0,0.,0.,4.5010245304 C,0,-1.1788428563,0.,3.7662110049 C,0,-1.1667176695,0.,2.3784916138 H,0,-2.155855044,0.,2.0059832173 H,0,-2.1422175617,0.,4.2663117359 H,0,0.,0.,5.5863806542 H,0,2.1422175617,0.,4.2663117359 H,0,2.155855044,0.,2.0059832173 C,0,1.3314709825,0.,-0.7687251302 C,0,2.6431929949,0.,-0.1788386661 C,0,3.8510558344,0.,-0.8621976418 C,0,3.8980015864,0.,-2.2505122652 C,0,2.6722129781,0.,-2.9040133631 C,0,1.4764753255,0.,-2.1996529477 H,0,0.6593049038,0.,-2.8700168436 H,0,2.6236255629,0.,-3.9883706968 H,0,4.8379475617,0.,-2.7931903271 H,0,4.7658431246,0.,-0.2779410391 H,0,2.8151599477,0.,0.8640336263 C,0,-1.3314709825,0.,-0.7687251302 C,0,-1.4764753255,0.,-2.1996529477 C,0,-2.6722129781,0.,-2.9040133631 C,0,-3.8980015864,0.,-2.2505122652 C,0,-3.8510558344,0.,-0.8621976418 C,0,-2.6431929949,0.,-0.1788386661 H,0,-2.8151599477,0.,0.8640336263 H,0,-4.7658431246,0.,-0.2779410391 H,0,-4.8379475617,0.,-2.7931903271 H,0,-2.6236255629,0.,-3.9883706968 H,0,-0.6593049038,0.,-2.8700168436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5375 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.5375 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4383 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4383 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3878 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.057 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3891 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3891 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3878 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.057 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4383 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.4383 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.3878 calculate D2E/DX2 analytically ! ! R18 R(14,23) 1.057 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3891 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.0854 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3891 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.0854 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.3878 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0854 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.057 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.4383 calculate D2E/DX2 analytically ! ! R27 R(24,29) 1.4383 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.3878 calculate D2E/DX2 analytically ! ! R29 R(25,34) 1.057 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.3891 calculate D2E/DX2 analytically ! ! R31 R(26,33) 1.0854 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.3891 calculate D2E/DX2 analytically ! ! R33 R(27,32) 1.0854 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.3878 calculate D2E/DX2 analytically ! ! R35 R(28,31) 1.0854 calculate D2E/DX2 analytically ! ! R36 R(29,30) 1.057 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 120.0 calculate D2E/DX2 analytically ! ! A3 A(13,1,24) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.7864 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 125.7864 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 108.4273 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 126.287 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.5773 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 110.1357 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4361 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 117.935 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6289 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.1266 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 121.9367 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.9367 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 121.4361 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 120.6289 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 117.935 calculate D2E/DX2 analytically ! ! A19 A(2,7,6) 126.287 calculate D2E/DX2 analytically ! ! A20 A(2,7,8) 123.5773 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 110.1357 calculate D2E/DX2 analytically ! ! A22 A(1,13,14) 125.7864 calculate D2E/DX2 analytically ! ! A23 A(1,13,18) 125.7864 calculate D2E/DX2 analytically ! ! A24 A(14,13,18) 108.4273 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 126.287 calculate D2E/DX2 analytically ! ! A26 A(13,14,23) 123.5773 calculate D2E/DX2 analytically ! ! A27 A(15,14,23) 110.1357 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 121.4361 calculate D2E/DX2 analytically ! ! A29 A(14,15,22) 117.935 calculate D2E/DX2 analytically ! ! A30 A(16,15,22) 120.6289 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 116.1266 calculate D2E/DX2 analytically ! ! A32 A(15,16,21) 121.9367 calculate D2E/DX2 analytically ! ! A33 A(17,16,21) 121.9367 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 121.4361 calculate D2E/DX2 analytically ! ! A35 A(16,17,20) 120.6289 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 117.935 calculate D2E/DX2 analytically ! ! A37 A(13,18,17) 126.287 calculate D2E/DX2 analytically ! ! A38 A(13,18,19) 123.5773 calculate D2E/DX2 analytically ! ! A39 A(17,18,19) 110.1357 calculate D2E/DX2 analytically ! ! A40 A(1,24,25) 125.7864 calculate D2E/DX2 analytically ! ! A41 A(1,24,29) 125.7864 calculate D2E/DX2 analytically ! ! A42 A(25,24,29) 108.4273 calculate D2E/DX2 analytically ! ! A43 A(24,25,26) 126.287 calculate D2E/DX2 analytically ! ! A44 A(24,25,34) 123.5773 calculate D2E/DX2 analytically ! ! A45 A(26,25,34) 110.1357 calculate D2E/DX2 analytically ! ! A46 A(25,26,27) 121.4361 calculate D2E/DX2 analytically ! ! A47 A(25,26,33) 117.935 calculate D2E/DX2 analytically ! ! A48 A(27,26,33) 120.6289 calculate D2E/DX2 analytically ! ! A49 A(26,27,28) 116.1266 calculate D2E/DX2 analytically ! ! A50 A(26,27,32) 121.9367 calculate D2E/DX2 analytically ! ! A51 A(28,27,32) 121.9367 calculate D2E/DX2 analytically ! ! A52 A(27,28,29) 121.4361 calculate D2E/DX2 analytically ! ! A53 A(27,28,31) 120.6289 calculate D2E/DX2 analytically ! ! A54 A(29,28,31) 117.935 calculate D2E/DX2 analytically ! ! A55 A(24,29,28) 126.287 calculate D2E/DX2 analytically ! ! A56 A(24,29,30) 123.5773 calculate D2E/DX2 analytically ! ! A57 A(28,29,30) 110.1357 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,14) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,18) 180.0 calculate D2E/DX2 analytically ! ! D7 D(24,1,13,14) 180.0 calculate D2E/DX2 analytically ! ! D8 D(24,1,13,18) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,24,25) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,24,29) 0.0 calculate D2E/DX2 analytically ! ! D11 D(13,1,24,25) 0.0 calculate D2E/DX2 analytically ! ! D12 D(13,1,24,29) 180.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) 180.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D38 D(1,13,14,23) 0.0 calculate D2E/DX2 analytically ! ! D39 D(18,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,23) 180.0 calculate D2E/DX2 analytically ! ! D41 D(1,13,18,17) 180.0 calculate D2E/DX2 analytically ! ! D42 D(1,13,18,19) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,13,18,17) 0.0 calculate D2E/DX2 analytically ! ! D44 D(14,13,18,19) 180.0 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,22) 180.0 calculate D2E/DX2 analytically ! ! D47 D(23,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D48 D(23,14,15,22) 0.0 calculate D2E/DX2 analytically ! ! D49 D(14,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,21) 180.0 calculate D2E/DX2 analytically ! ! D51 D(22,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D52 D(22,15,16,21) 0.0 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,20) 180.0 calculate D2E/DX2 analytically ! ! D55 D(21,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D56 D(21,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D59 D(20,17,18,13) 180.0 calculate D2E/DX2 analytically ! ! D60 D(20,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D61 D(1,24,25,26) 180.0 calculate D2E/DX2 analytically ! ! D62 D(1,24,25,34) 0.0 calculate D2E/DX2 analytically ! ! D63 D(29,24,25,26) 0.0 calculate D2E/DX2 analytically ! ! D64 D(29,24,25,34) 180.0 calculate D2E/DX2 analytically ! ! D65 D(1,24,29,28) 180.0 calculate D2E/DX2 analytically ! ! D66 D(1,24,29,30) 0.0 calculate D2E/DX2 analytically ! ! D67 D(25,24,29,28) 0.0 calculate D2E/DX2 analytically ! ! D68 D(25,24,29,30) 180.0 calculate D2E/DX2 analytically ! ! D69 D(24,25,26,27) 0.0 calculate D2E/DX2 analytically ! ! D70 D(24,25,26,33) 180.0 calculate D2E/DX2 analytically ! ! D71 D(34,25,26,27) 180.0 calculate D2E/DX2 analytically ! ! D72 D(34,25,26,33) 0.0 calculate D2E/DX2 analytically ! ! D73 D(25,26,27,28) 0.0 calculate D2E/DX2 analytically ! ! D74 D(25,26,27,32) 180.0 calculate D2E/DX2 analytically ! ! D75 D(33,26,27,28) 180.0 calculate D2E/DX2 analytically ! ! D76 D(33,26,27,32) 0.0 calculate D2E/DX2 analytically ! ! D77 D(26,27,28,29) 0.0 calculate D2E/DX2 analytically ! ! D78 D(26,27,28,31) 180.0 calculate D2E/DX2 analytically ! ! D79 D(32,27,28,29) 180.0 calculate D2E/DX2 analytically ! ! D80 D(32,27,28,31) 0.0 calculate D2E/DX2 analytically ! ! D81 D(27,28,29,24) 0.0 calculate D2E/DX2 analytically ! ! D82 D(27,28,29,30) 180.0 calculate D2E/DX2 analytically ! ! D83 D(31,28,29,24) 180.0 calculate D2E/DX2 analytically ! ! D84 D(31,28,29,30) 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 -0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537450 3 6 0 1.166718 -0.000000 2.378492 4 6 0 1.178843 -0.000000 3.766211 5 6 0 0.000000 0.000000 4.501025 6 6 0 -1.178843 0.000000 3.766211 7 6 0 -1.166718 0.000000 2.378492 8 1 0 -2.155855 0.000000 2.005983 9 1 0 -2.142218 0.000000 4.266312 10 1 0 0.000000 0.000000 5.586381 11 1 0 2.142218 -0.000000 4.266312 12 1 0 2.155855 -0.000000 2.005983 13 6 0 1.331471 -0.000000 -0.768725 14 6 0 2.643193 -0.000000 -0.178839 15 6 0 3.851056 -0.000000 -0.862198 16 6 0 3.898002 -0.000000 -2.250512 17 6 0 2.672213 -0.000000 -2.904013 18 6 0 1.476475 -0.000000 -2.199653 19 1 0 0.659305 0.000000 -2.870017 20 1 0 2.623626 0.000000 -3.988371 21 1 0 4.837948 -0.000000 -2.793190 22 1 0 4.765843 -0.000000 -0.277941 23 1 0 2.815160 -0.000000 0.864034 24 6 0 -1.331471 0.000000 -0.768725 25 6 0 -1.476475 -0.000000 -2.199653 26 6 0 -2.672213 -0.000000 -2.904013 27 6 0 -3.898002 0.000000 -2.250512 28 6 0 -3.851056 0.000000 -0.862198 29 6 0 -2.643193 0.000000 -0.178839 30 1 0 -2.815160 0.000000 0.864034 31 1 0 -4.765843 0.000000 -0.277941 32 1 0 -4.837948 0.000000 -2.793190 33 1 0 -2.623626 0.000000 -3.988371 34 1 0 -0.659305 0.000000 -2.870017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537450 0.000000 3 C 2.649236 1.438256 0.000000 4 C 3.946393 2.521318 1.387772 0.000000 5 C 4.501025 2.963574 2.422060 1.389108 0.000000 6 C 3.946393 2.521318 2.725329 2.357686 1.389108 7 C 2.649236 1.438256 2.333435 2.725329 2.422060 8 H 2.944772 2.206181 3.343389 3.770757 3.297414 9 H 4.773941 3.469262 3.809582 3.358503 2.155037 10 H 5.586381 4.048930 3.413471 2.168568 1.085356 11 H 4.773941 3.469262 2.124962 1.085445 2.155037 12 H 2.944772 2.206181 1.056956 2.013195 3.297414 13 C 1.537450 2.662942 3.151526 4.537504 5.435354 14 C 2.649236 3.151526 2.952951 4.208056 5.374718 15 C 3.946393 4.537504 4.208056 5.344426 6.602635 16 C 4.501025 5.435354 5.374718 6.602635 7.796003 17 C 3.946393 5.183370 5.492848 6.835353 7.872440 18 C 2.649236 4.018199 4.588612 5.973284 6.861418 19 H 2.944772 4.456506 5.272979 6.656534 7.400468 20 H 4.773941 6.117034 6.531425 7.888025 8.885564 21 H 5.586381 6.493087 6.342257 7.510978 8.752789 22 H 4.773941 5.099893 4.473292 5.405713 6.749205 23 H 2.944772 2.894584 2.238514 3.331691 4.599220 24 C 1.537450 2.662942 4.018199 5.183370 5.435354 25 C 2.649236 4.018199 5.286386 6.530103 6.861418 26 C 3.946393 5.183370 6.530103 7.702112 7.872440 27 C 4.501025 5.435354 6.861418 7.872440 7.796003 28 C 3.946393 4.537504 5.973284 6.835353 6.602635 29 C 2.649236 3.151526 4.588612 5.492848 5.374718 30 H 2.944772 2.894584 4.260156 4.937073 4.599220 31 H 4.773941 5.099893 6.500147 7.189886 6.749205 32 H 5.586381 6.493087 7.924790 8.900984 8.752789 33 H 4.773941 6.117034 7.409699 8.636684 8.885564 34 H 2.944772 4.456506 5.557086 6.886095 7.400468 6 7 8 9 10 6 C 0.000000 7 C 1.387772 0.000000 8 H 2.013195 1.056956 0.000000 9 H 1.085445 2.124962 2.260370 0.000000 10 H 2.168568 3.413471 4.179349 2.516283 0.000000 11 H 3.358503 3.809582 4.856183 4.284435 2.516283 12 H 3.770757 3.343389 4.311710 4.856183 4.179349 13 C 5.183370 4.018199 4.456506 6.117034 6.493087 14 C 5.492848 4.588612 5.272979 6.531425 6.342257 15 C 6.835353 5.973284 6.656534 7.888025 7.510978 16 C 7.872440 6.861418 7.400468 8.885564 8.752789 17 C 7.702112 6.530103 6.886095 8.636684 8.900984 18 C 6.530103 5.286386 5.557086 7.409699 7.924790 19 H 6.886095 5.557086 5.630320 7.666532 8.482060 20 H 8.636684 7.409699 7.666532 9.531686 9.927702 21 H 8.900984 7.924790 8.482060 9.927702 9.675895 22 H 7.189886 6.500147 7.288773 8.268708 7.556688 23 H 4.937073 4.260156 5.100494 6.012577 5.497789 24 C 4.537504 3.151526 2.894584 5.099893 6.493087 25 C 5.973284 4.588612 4.260156 6.500147 7.924790 26 C 6.835353 5.492848 4.937073 7.189886 8.900984 27 C 6.602635 5.374718 4.599220 6.749205 8.752789 28 C 5.344426 4.208056 3.331691 5.405713 7.510978 29 C 4.208056 2.952951 2.238514 4.473292 6.342257 30 H 3.331691 2.238514 1.318610 3.468191 5.497789 31 H 5.405713 4.473292 3.468191 5.247251 7.556688 32 H 7.510978 6.342257 5.497789 7.556688 9.675895 33 H 7.888025 6.531425 6.012577 8.268708 9.927702 34 H 6.656534 5.272979 5.100494 7.288773 8.482060 11 12 13 14 15 11 H 0.000000 12 H 2.260370 0.000000 13 C 5.099893 2.894584 0.000000 14 C 4.473292 2.238514 1.438256 0.000000 15 C 5.405713 3.331691 2.521318 1.387772 0.000000 16 C 6.749205 4.599220 2.963574 2.422060 1.389108 17 C 7.189886 4.937073 2.521318 2.725329 2.357686 18 C 6.500147 4.260156 1.438256 2.333435 2.725329 19 H 7.288773 5.100494 2.206181 3.343389 3.770757 20 H 8.268708 6.012577 3.469262 3.809582 3.358503 21 H 7.556688 5.497789 4.048930 3.413471 2.168568 22 H 5.247251 3.468191 3.469262 2.124962 1.085445 23 H 3.468191 1.318610 2.206181 1.056956 2.013195 24 C 6.117034 4.456506 2.662942 4.018199 5.183370 25 C 7.409699 5.557086 3.151526 4.588612 5.492848 26 C 8.636684 6.886095 4.537504 5.973284 6.835353 27 C 8.885564 7.400468 5.435354 6.861418 7.872440 28 C 7.888025 6.656534 5.183370 6.530103 7.702112 29 C 6.531425 5.272979 4.018199 5.286386 6.530103 30 H 6.012577 5.100494 4.456506 5.557086 6.886095 31 H 8.268708 7.288773 6.117034 7.409699 8.636684 32 H 9.927702 8.482060 6.493087 7.924790 8.900984 33 H 9.531686 7.666532 5.099893 6.500147 7.189886 34 H 7.666532 5.630320 2.894584 4.260156 4.937073 16 17 18 19 20 16 C 0.000000 17 C 1.389108 0.000000 18 C 2.422060 1.387772 0.000000 19 H 3.297414 2.013195 1.056956 0.000000 20 H 2.155037 1.085445 2.124962 2.260370 0.000000 21 H 1.085356 2.168568 3.413471 4.179349 2.516283 22 H 2.155037 3.358503 3.809582 4.856183 4.284435 23 H 3.297414 3.770757 3.343389 4.311710 4.856183 24 C 5.435354 4.537504 3.151526 2.894584 5.099893 25 C 5.374718 4.208056 2.952951 2.238514 4.473292 26 C 6.602635 5.344426 4.208056 3.331691 5.405713 27 C 7.796003 6.602635 5.374718 4.599220 6.749205 28 C 7.872440 6.835353 5.492848 4.937073 7.189886 29 C 6.861418 5.973284 4.588612 4.260156 6.500147 30 H 7.400468 6.656534 5.272979 5.100494 7.288773 31 H 8.885564 7.888025 6.531425 6.012577 8.268708 32 H 8.752789 7.510978 6.342257 5.497789 7.556688 33 H 6.749205 5.405713 4.473292 3.468191 5.247251 34 H 4.599220 3.331691 2.238514 1.318610 3.468191 21 22 23 24 25 21 H 0.000000 22 H 2.516283 0.000000 23 H 4.179349 2.260370 0.000000 24 C 6.493087 6.117034 4.456506 0.000000 25 C 6.342257 6.531425 5.272979 1.438256 0.000000 26 C 7.510978 7.888025 6.656534 2.521318 1.387772 27 C 8.752789 8.885564 7.400468 2.963574 2.422060 28 C 8.900984 8.636684 6.886095 2.521318 2.725329 29 C 7.924790 7.409699 5.557086 1.438256 2.333435 30 H 8.482060 7.666532 5.630320 2.206181 3.343389 31 H 9.927702 9.531686 7.666532 3.469262 3.809582 32 H 9.675895 9.927702 8.482060 4.048930 3.413471 33 H 7.556688 8.268708 7.288773 3.469262 2.124962 34 H 5.497789 6.012577 5.100494 2.206181 1.056956 26 27 28 29 30 26 C 0.000000 27 C 1.389108 0.000000 28 C 2.357686 1.389108 0.000000 29 C 2.725329 2.422060 1.387772 0.000000 30 H 3.770757 3.297414 2.013195 1.056956 0.000000 31 H 3.358503 2.155037 1.085445 2.124962 2.260370 32 H 2.168568 1.085356 2.168568 3.413471 4.179349 33 H 1.085445 2.155037 3.358503 3.809582 4.856183 34 H 2.013195 3.297414 3.770757 3.343389 4.311710 31 32 33 34 31 H 0.000000 32 H 2.516283 0.000000 33 H 4.284435 2.516283 0.000000 34 H 4.856183 4.179349 2.260370 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),SGH(C12H12)] Deg. of freedom 11 Full point group D3H NOp 12 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 0.000000 0.000000 2 6 0 0.000000 1.537450 0.000000 3 6 0 1.166718 2.378492 0.000000 4 6 0 1.178843 3.766211 0.000000 5 6 0 0.000000 4.501025 0.000000 6 6 0 -1.178843 3.766211 -0.000000 7 6 0 -1.166718 2.378492 -0.000000 8 1 0 -2.155855 2.005983 0.000000 9 1 0 -2.142218 4.266312 0.000000 10 1 0 0.000000 5.586381 0.000000 11 1 0 2.142218 4.266312 0.000000 12 1 0 2.155855 2.005983 0.000000 13 6 0 1.331471 -0.768725 0.000000 14 6 0 2.643193 -0.178839 -0.000000 15 6 0 3.851056 -0.862198 -0.000000 16 6 0 3.898002 -2.250512 0.000000 17 6 0 2.672213 -2.904013 0.000000 18 6 0 1.476475 -2.199653 0.000000 19 1 0 0.659305 -2.870017 -0.000000 20 1 0 2.623626 -3.988371 -0.000000 21 1 0 4.837948 -2.793190 0.000000 22 1 0 4.765843 -0.277941 0.000000 23 1 0 2.815160 0.864034 0.000000 24 6 0 -1.331471 -0.768725 0.000000 25 6 0 -1.476475 -2.199653 0.000000 26 6 0 -2.672213 -2.904013 0.000000 27 6 0 -3.898002 -2.250512 0.000000 28 6 0 -3.851056 -0.862198 0.000000 29 6 0 -2.643193 -0.178839 0.000000 30 1 0 -2.815160 0.864034 0.000000 31 1 0 -4.765843 -0.277941 0.000000 32 1 0 -4.837948 -2.793190 0.000000 33 1 0 -2.623626 -3.988371 -0.000000 34 1 0 -0.659305 -2.870017 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3708264 0.3708264 0.1854132 Standard basis: 6-31G(d) (6D, 7F) There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 35 symmetry adapted cartesian basis functions of A2 symmetry. There are 111 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 128 symmetry adapted basis functions of A1 symmetry. There are 35 symmetry adapted basis functions of A2 symmetry. There are 111 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1231.6832821034 Hartrees. NAtoms= 34 NActive= 34 NUniq= 8 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= 315 RedAO= T EigKep= 3.69D-04 NBF= 128 35 111 41 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 128 35 111 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/473902/Gau-11386.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') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A2") (A2') (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1") (A1') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A2') (E") (E") (A2") (A1") (E") (E") (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2') (A1') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2') (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1") (E") (E") (E') (E') (A1") (E") (E") (A2') (A2') (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A1") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1") (E") (E") (A2") (E") (E") (A2") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -732.700463713 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 315 NBasis= 315 NAE= 64 NBE= 64 NFC= 0 NFV= 0 NROrb= 315 NOA= 64 NOB= 64 NVA= 251 NVB= 251 **** Warning!!: The largest alpha MO coefficient is 0.12904654D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 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=1111111111111111111111111111111111 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 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 5.95D-14 3.70D-09 XBig12= 8.03D+02 2.01D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.95D-14 3.70D-09 XBig12= 1.33D+02 2.84D+00. 27 vectors produced by pass 2 Test12= 5.95D-14 3.70D-09 XBig12= 1.25D+01 8.03D-01. 27 vectors produced by pass 3 Test12= 5.95D-14 3.70D-09 XBig12= 2.03D+00 2.04D-01. 27 vectors produced by pass 4 Test12= 5.95D-14 3.70D-09 XBig12= 7.21D-02 3.76D-02. 27 vectors produced by pass 5 Test12= 5.95D-14 3.70D-09 XBig12= 1.58D-03 8.75D-03. 26 vectors produced by pass 6 Test12= 5.95D-14 3.70D-09 XBig12= 1.48D-05 9.64D-04. 20 vectors produced by pass 7 Test12= 5.95D-14 3.70D-09 XBig12= 8.94D-08 5.61D-05. 9 vectors produced by pass 8 Test12= 5.95D-14 3.70D-09 XBig12= 4.31D-10 3.38D-06. 2 vectors produced by pass 9 Test12= 5.95D-14 3.70D-09 XBig12= 2.62D-12 2.63D-07. 2 vectors produced by pass 10 Test12= 5.95D-14 3.70D-09 XBig12= 1.01D-14 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 221 with 27 vectors. Isotropic polarizability for W= 0.000000 242.09 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') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A2') (E') (E') (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (A2") (A2') (E") (E") (E") (E") (A1") Virtual (A2") (E") (E") (E") (E") (A1") (A2") (A1') (E') (E') (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (E') (E') (A1") (A1') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A2') (E") (E") (A2") (A1") (E") (E") (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2') (A1') (E') (E') (A2') (E') (E') (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A2') (A1') (E") (E") (E') (E') (A1") (A2') (E") (E") (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (A1") (E") (E") (E') (E') (A1") (E") (E") (A2') (A2') (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E") (E") (A1") (A2') (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (A1") (E") (E") (A2") (E") (E") (A2") (A1') (E") (E") (E') (E') (E') (E') (A2') (A1') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (E') (E') (E') (E') (A1') (E') (E') (A2') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.44032 -10.37200 -10.37200 -10.37200 -10.33606 Alpha occ. eigenvalues -- -10.33605 -10.33605 -10.33605 -10.33605 -10.33605 Alpha occ. eigenvalues -- -10.33512 -10.33512 -10.33512 -10.32404 -10.32404 Alpha occ. eigenvalues -- -10.32404 -10.32402 -10.32402 -10.32402 -1.01171 Alpha occ. eigenvalues -- -0.99307 -0.99307 -0.94061 -0.89716 -0.89716 Alpha occ. eigenvalues -- -0.88246 -0.88246 -0.87893 -0.82965 -0.75367 Alpha occ. eigenvalues -- -0.75367 -0.75105 -0.75105 -0.72306 -0.71812 Alpha occ. eigenvalues -- -0.66403 -0.65415 -0.65415 -0.61508 -0.61508 Alpha occ. eigenvalues -- -0.59227 -0.59046 -0.59046 -0.57671 -0.56410 Alpha occ. eigenvalues -- -0.56410 -0.54079 -0.54079 -0.53085 -0.53036 Alpha occ. eigenvalues -- -0.51417 -0.50144 -0.50144 -0.49917 -0.49917 Alpha occ. eigenvalues -- -0.46087 -0.46087 -0.44776 -0.44617 -0.39273 Alpha occ. eigenvalues -- -0.39273 -0.38569 -0.38569 -0.38377 Alpha virt. eigenvalues -- -0.27635 -0.15126 -0.15126 -0.13730 -0.13730 Alpha virt. eigenvalues -- -0.12182 -0.08742 -0.06582 -0.02265 -0.02265 Alpha virt. eigenvalues -- 0.00544 0.00544 0.01409 0.02071 0.02071 Alpha virt. eigenvalues -- 0.03337 0.03337 0.04173 0.04615 0.05447 Alpha virt. eigenvalues -- 0.06440 0.06440 0.07914 0.08645 0.08645 Alpha virt. eigenvalues -- 0.14836 0.14836 0.15636 0.15636 0.15641 Alpha virt. eigenvalues -- 0.16960 0.19333 0.19333 0.19496 0.20730 Alpha virt. eigenvalues -- 0.23476 0.23476 0.28423 0.30225 0.30225 Alpha virt. eigenvalues -- 0.35353 0.35618 0.35618 0.38679 0.38840 Alpha virt. eigenvalues -- 0.38840 0.40676 0.40676 0.40782 0.42255 Alpha virt. eigenvalues -- 0.42357 0.42754 0.42754 0.43061 0.43399 Alpha virt. eigenvalues -- 0.43399 0.45255 0.45255 0.45644 0.45644 Alpha virt. eigenvalues -- 0.46689 0.47083 0.47800 0.47800 0.48032 Alpha virt. eigenvalues -- 0.48255 0.48928 0.48928 0.48979 0.48979 Alpha virt. eigenvalues -- 0.50533 0.52787 0.52787 0.55991 0.55991 Alpha virt. eigenvalues -- 0.56719 0.57134 0.57134 0.58703 0.60951 Alpha virt. eigenvalues -- 0.66326 0.66326 0.68339 0.68470 0.70456 Alpha virt. eigenvalues -- 0.70456 0.71668 0.71699 0.71699 0.72227 Alpha virt. eigenvalues -- 0.72288 0.72288 0.76971 0.76971 0.77666 Alpha virt. eigenvalues -- 0.77666 0.78052 0.80126 0.80645 0.80645 Alpha virt. eigenvalues -- 0.81086 0.81835 0.86868 0.86935 0.86935 Alpha virt. eigenvalues -- 0.93796 0.94182 0.94182 0.95636 0.95636 Alpha virt. eigenvalues -- 0.96618 1.02186 1.02186 1.02497 1.02497 Alpha virt. eigenvalues -- 1.05475 1.05475 1.06899 1.08029 1.10845 Alpha virt. eigenvalues -- 1.10845 1.11375 1.11375 1.11434 1.13216 Alpha virt. eigenvalues -- 1.13783 1.13783 1.21280 1.21764 1.21764 Alpha virt. eigenvalues -- 1.28420 1.28556 1.28556 1.28838 1.31949 Alpha virt. eigenvalues -- 1.31949 1.34708 1.35157 1.35157 1.35528 Alpha virt. eigenvalues -- 1.35644 1.35644 1.36884 1.36884 1.38838 Alpha virt. eigenvalues -- 1.38977 1.38977 1.39120 1.43152 1.50887 Alpha virt. eigenvalues -- 1.50921 1.50921 1.55091 1.55091 1.55535 Alpha virt. eigenvalues -- 1.64490 1.66758 1.66758 1.70898 1.70914 Alpha virt. eigenvalues -- 1.70914 1.72674 1.72674 1.74305 1.78316 Alpha virt. eigenvalues -- 1.78316 1.80283 1.85218 1.85218 1.87182 Alpha virt. eigenvalues -- 1.88170 1.88170 1.89738 1.93141 1.93141 Alpha virt. eigenvalues -- 1.96464 1.96464 1.96474 1.98762 2.01150 Alpha virt. eigenvalues -- 2.01150 2.01563 2.02419 2.03790 2.03790 Alpha virt. eigenvalues -- 2.08013 2.08013 2.08304 2.08304 2.10101 Alpha virt. eigenvalues -- 2.10859 2.12362 2.12362 2.15044 2.17007 Alpha virt. eigenvalues -- 2.17007 2.22352 2.24209 2.29014 2.29014 Alpha virt. eigenvalues -- 2.30397 2.30397 2.43721 2.43721 2.45492 Alpha virt. eigenvalues -- 2.46215 2.49491 2.50167 2.50167 2.51983 Alpha virt. eigenvalues -- 2.51983 2.53438 2.53947 2.55518 2.55518 Alpha virt. eigenvalues -- 2.62067 2.62067 2.64427 2.64427 2.64559 Alpha virt. eigenvalues -- 2.68533 2.68533 2.75772 2.78733 2.80902 Alpha virt. eigenvalues -- 2.80902 2.95927 3.00200 3.00200 3.22020 Alpha virt. eigenvalues -- 3.26512 3.26512 3.81533 3.94861 3.94861 Alpha virt. eigenvalues -- 3.96272 3.98209 3.98209 4.00270 4.00919 Alpha virt. eigenvalues -- 4.00919 4.06582 4.20743 4.20743 4.21449 Alpha virt. eigenvalues -- 4.21449 4.21990 4.32061 4.52060 4.52060 Alpha virt. eigenvalues -- 4.61356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021071 0.353118 -0.021668 0.003687 -0.000224 0.003687 2 C 0.353118 4.875346 0.473469 -0.032909 -0.029112 -0.032909 3 C -0.021668 0.473469 5.030023 0.521959 -0.020861 -0.047181 4 C 0.003687 -0.032909 0.521959 4.876201 0.529602 -0.037017 5 C -0.000224 -0.029112 -0.020861 0.529602 4.814028 0.529602 6 C 0.003687 -0.032909 -0.047181 -0.037017 0.529602 4.876201 7 C -0.021668 0.473469 -0.044656 -0.047181 -0.020861 0.521959 8 H -0.000902 -0.053733 0.004787 0.001168 0.005407 -0.029659 9 H -0.000101 0.003708 0.000417 0.004473 -0.038637 0.366122 10 H 0.000005 0.000548 0.004635 -0.037361 0.359941 -0.037361 11 H -0.000101 0.003708 -0.037048 0.366122 -0.038637 0.004473 12 H -0.000902 -0.053733 0.346692 -0.029659 0.005407 0.001168 13 C 0.353118 -0.041246 -0.020921 0.000495 -0.000021 -0.000065 14 C -0.021668 -0.020921 -0.008260 0.001329 -0.000026 0.000017 15 C 0.003687 0.000495 0.001329 -0.000087 0.000001 -0.000000 16 C -0.000224 -0.000021 -0.000026 0.000001 -0.000000 0.000000 17 C 0.003687 -0.000065 0.000017 -0.000000 0.000000 -0.000000 18 C -0.021668 0.004794 -0.000454 0.000005 -0.000000 -0.000000 19 H -0.000902 0.000001 -0.000003 0.000000 -0.000000 -0.000000 20 H -0.000101 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000005 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000101 0.000006 0.000082 -0.000002 0.000000 -0.000000 23 H -0.000902 -0.003952 -0.015664 0.002203 -0.000048 0.000005 24 C 0.353118 -0.041246 0.004794 -0.000065 -0.000021 0.000495 25 C -0.021668 0.004794 -0.000065 -0.000000 -0.000000 0.000005 26 C 0.003687 -0.000065 -0.000000 -0.000000 0.000000 -0.000000 27 C -0.000224 -0.000021 -0.000000 0.000000 -0.000000 0.000001 28 C 0.003687 0.000495 0.000005 -0.000000 0.000001 -0.000087 29 C -0.021668 -0.020921 -0.000454 0.000017 -0.000026 0.001329 30 H -0.000902 -0.003952 -0.000354 0.000005 -0.000048 0.002203 31 H -0.000101 0.000006 0.000000 -0.000000 0.000000 -0.000002 32 H 0.000005 0.000000 0.000000 -0.000000 0.000000 -0.000000 33 H -0.000101 0.000000 -0.000000 0.000000 0.000000 0.000000 34 H -0.000902 0.000001 0.000004 -0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.021668 -0.000902 -0.000101 0.000005 -0.000101 -0.000902 2 C 0.473469 -0.053733 0.003708 0.000548 0.003708 -0.053733 3 C -0.044656 0.004787 0.000417 0.004635 -0.037048 0.346692 4 C -0.047181 0.001168 0.004473 -0.037361 0.366122 -0.029659 5 C -0.020861 0.005407 -0.038637 0.359941 -0.038637 0.005407 6 C 0.521959 -0.029659 0.366122 -0.037361 0.004473 0.001168 7 C 5.030023 0.346692 -0.037048 0.004635 0.000417 0.004787 8 H 0.346692 0.585113 -0.008703 -0.000205 0.000014 -0.000288 9 H -0.037048 -0.008703 0.534609 -0.003844 -0.000183 0.000014 10 H 0.004635 -0.000205 -0.003844 0.521301 -0.003844 -0.000205 11 H 0.000417 0.000014 -0.000183 -0.003844 0.534609 -0.008703 12 H 0.004787 -0.000288 0.000014 -0.000205 -0.008703 0.585113 13 C 0.004794 0.000001 0.000000 0.000000 0.000006 -0.003952 14 C -0.000454 -0.000003 0.000000 0.000000 0.000082 -0.015664 15 C 0.000005 0.000000 0.000000 -0.000000 -0.000002 0.002203 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000048 17 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000005 18 C -0.000065 0.000004 -0.000000 0.000000 0.000000 -0.000354 19 H 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 0.000003 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000114 23 H -0.000354 0.000003 0.000000 0.000000 0.000114 0.010981 24 C -0.020921 -0.003952 0.000006 0.000000 0.000000 0.000001 25 C -0.000454 -0.000354 0.000000 0.000000 -0.000000 0.000004 26 C 0.000017 0.000005 -0.000000 -0.000000 0.000000 -0.000000 27 C -0.000026 -0.000048 0.000000 0.000000 0.000000 -0.000000 28 C 0.001329 0.002203 -0.000002 -0.000000 0.000000 0.000000 29 C -0.008260 -0.015664 0.000082 0.000000 0.000000 -0.000003 30 H -0.015664 0.010981 0.000114 0.000000 0.000000 0.000003 31 H 0.000082 0.000114 -0.000000 -0.000000 -0.000000 -0.000000 32 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 33 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 H -0.000003 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.353118 -0.021668 0.003687 -0.000224 0.003687 -0.021668 2 C -0.041246 -0.020921 0.000495 -0.000021 -0.000065 0.004794 3 C -0.020921 -0.008260 0.001329 -0.000026 0.000017 -0.000454 4 C 0.000495 0.001329 -0.000087 0.000001 -0.000000 0.000005 5 C -0.000021 -0.000026 0.000001 -0.000000 0.000000 -0.000000 6 C -0.000065 0.000017 -0.000000 0.000000 -0.000000 -0.000000 7 C 0.004794 -0.000454 0.000005 -0.000000 -0.000000 -0.000065 8 H 0.000001 -0.000003 0.000000 -0.000000 -0.000000 0.000004 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000006 0.000082 -0.000002 0.000000 -0.000000 0.000000 12 H -0.003952 -0.015664 0.002203 -0.000048 0.000005 -0.000354 13 C 4.875346 0.473469 -0.032909 -0.029112 -0.032909 0.473469 14 C 0.473469 5.030023 0.521959 -0.020861 -0.047181 -0.044656 15 C -0.032909 0.521959 4.876201 0.529602 -0.037017 -0.047181 16 C -0.029112 -0.020861 0.529602 4.814028 0.529602 -0.020861 17 C -0.032909 -0.047181 -0.037017 0.529602 4.876201 0.521959 18 C 0.473469 -0.044656 -0.047181 -0.020861 0.521959 5.030023 19 H -0.053733 0.004787 0.001168 0.005407 -0.029659 0.346692 20 H 0.003708 0.000417 0.004473 -0.038637 0.366122 -0.037048 21 H 0.000548 0.004635 -0.037361 0.359941 -0.037361 0.004635 22 H 0.003708 -0.037048 0.366122 -0.038637 0.004473 0.000417 23 H -0.053733 0.346692 -0.029659 0.005407 0.001168 0.004787 24 C -0.041246 0.004794 -0.000065 -0.000021 0.000495 -0.020921 25 C -0.020921 -0.000454 0.000017 -0.000026 0.001329 -0.008260 26 C 0.000495 0.000005 -0.000000 0.000001 -0.000087 0.001329 27 C -0.000021 -0.000000 0.000000 -0.000000 0.000001 -0.000026 28 C -0.000065 -0.000000 -0.000000 0.000000 -0.000000 0.000017 29 C 0.004794 -0.000065 -0.000000 -0.000000 0.000005 -0.000454 30 H 0.000001 0.000004 -0.000000 -0.000000 0.000000 -0.000003 31 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 33 H 0.000006 0.000000 -0.000000 0.000000 -0.000002 0.000082 34 H -0.003952 -0.000354 0.000005 -0.000048 0.002203 -0.015664 19 20 21 22 23 24 1 C -0.000902 -0.000101 0.000005 -0.000101 -0.000902 0.353118 2 C 0.000001 0.000000 0.000000 0.000006 -0.003952 -0.041246 3 C -0.000003 0.000000 0.000000 0.000082 -0.015664 0.004794 4 C 0.000000 0.000000 -0.000000 -0.000002 0.002203 -0.000065 5 C -0.000000 0.000000 0.000000 0.000000 -0.000048 -0.000021 6 C -0.000000 0.000000 -0.000000 -0.000000 0.000005 0.000495 7 C 0.000004 -0.000000 0.000000 0.000000 -0.000354 -0.020921 8 H -0.000000 -0.000000 -0.000000 -0.000000 0.000003 -0.003952 9 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000006 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 0.000114 0.000000 12 H 0.000003 0.000000 0.000000 0.000114 0.010981 0.000001 13 C -0.053733 0.003708 0.000548 0.003708 -0.053733 -0.041246 14 C 0.004787 0.000417 0.004635 -0.037048 0.346692 0.004794 15 C 0.001168 0.004473 -0.037361 0.366122 -0.029659 -0.000065 16 C 0.005407 -0.038637 0.359941 -0.038637 0.005407 -0.000021 17 C -0.029659 0.366122 -0.037361 0.004473 0.001168 0.000495 18 C 0.346692 -0.037048 0.004635 0.000417 0.004787 -0.020921 19 H 0.585113 -0.008703 -0.000205 0.000014 -0.000288 -0.003952 20 H -0.008703 0.534609 -0.003844 -0.000183 0.000014 0.000006 21 H -0.000205 -0.003844 0.521301 -0.003844 -0.000205 0.000000 22 H 0.000014 -0.000183 -0.003844 0.534609 -0.008703 0.000000 23 H -0.000288 0.000014 -0.000205 -0.008703 0.585113 0.000001 24 C -0.003952 0.000006 0.000000 0.000000 0.000001 4.875346 25 C -0.015664 0.000082 0.000000 0.000000 -0.000003 0.473469 26 C 0.002203 -0.000002 -0.000000 0.000000 0.000000 -0.032909 27 C -0.000048 0.000000 0.000000 0.000000 -0.000000 -0.029112 28 C 0.000005 -0.000000 -0.000000 0.000000 -0.000000 -0.032909 29 C -0.000354 0.000000 0.000000 -0.000000 0.000004 0.473469 30 H 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 -0.053733 31 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.003708 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000548 33 H 0.000114 -0.000000 -0.000000 -0.000000 -0.000000 0.003708 34 H 0.010981 0.000114 0.000000 0.000000 0.000003 -0.053733 25 26 27 28 29 30 1 C -0.021668 0.003687 -0.000224 0.003687 -0.021668 -0.000902 2 C 0.004794 -0.000065 -0.000021 0.000495 -0.020921 -0.003952 3 C -0.000065 -0.000000 -0.000000 0.000005 -0.000454 -0.000354 4 C -0.000000 -0.000000 0.000000 -0.000000 0.000017 0.000005 5 C -0.000000 0.000000 -0.000000 0.000001 -0.000026 -0.000048 6 C 0.000005 -0.000000 0.000001 -0.000087 0.001329 0.002203 7 C -0.000454 0.000017 -0.000026 0.001329 -0.008260 -0.015664 8 H -0.000354 0.000005 -0.000048 0.002203 -0.015664 0.010981 9 H 0.000000 -0.000000 0.000000 -0.000002 0.000082 0.000114 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000004 -0.000000 -0.000000 0.000000 -0.000003 0.000003 13 C -0.020921 0.000495 -0.000021 -0.000065 0.004794 0.000001 14 C -0.000454 0.000005 -0.000000 -0.000000 -0.000065 0.000004 15 C 0.000017 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 16 C -0.000026 0.000001 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.001329 -0.000087 0.000001 -0.000000 0.000005 0.000000 18 C -0.008260 0.001329 -0.000026 0.000017 -0.000454 -0.000003 19 H -0.015664 0.002203 -0.000048 0.000005 -0.000354 0.000003 20 H 0.000082 -0.000002 0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000003 0.000000 -0.000000 -0.000000 0.000004 -0.000000 24 C 0.473469 -0.032909 -0.029112 -0.032909 0.473469 -0.053733 25 C 5.030023 0.521959 -0.020861 -0.047181 -0.044656 0.004787 26 C 0.521959 4.876201 0.529602 -0.037017 -0.047181 0.001168 27 C -0.020861 0.529602 4.814028 0.529602 -0.020861 0.005407 28 C -0.047181 -0.037017 0.529602 4.876201 0.521959 -0.029659 29 C -0.044656 -0.047181 -0.020861 0.521959 5.030023 0.346692 30 H 0.004787 0.001168 0.005407 -0.029659 0.346692 0.585113 31 H 0.000417 0.004473 -0.038637 0.366122 -0.037048 -0.008703 32 H 0.004635 -0.037361 0.359941 -0.037361 0.004635 -0.000205 33 H -0.037048 0.366122 -0.038637 0.004473 0.000417 0.000014 34 H 0.346692 -0.029659 0.005407 0.001168 0.004787 -0.000288 31 32 33 34 1 C -0.000101 0.000005 -0.000101 -0.000902 2 C 0.000006 0.000000 0.000000 0.000001 3 C 0.000000 0.000000 -0.000000 0.000004 4 C -0.000000 -0.000000 0.000000 -0.000000 5 C 0.000000 0.000000 0.000000 -0.000000 6 C -0.000002 -0.000000 0.000000 0.000000 7 C 0.000082 0.000000 0.000000 -0.000003 8 H 0.000114 0.000000 0.000000 0.000003 9 H -0.000000 -0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000000 0.000000 0.000006 -0.003952 14 C -0.000000 0.000000 0.000000 -0.000354 15 C 0.000000 -0.000000 -0.000000 0.000005 16 C 0.000000 0.000000 0.000000 -0.000048 17 C 0.000000 -0.000000 -0.000002 0.002203 18 C 0.000000 0.000000 0.000082 -0.015664 19 H 0.000000 0.000000 0.000114 0.010981 20 H -0.000000 -0.000000 -0.000000 0.000114 21 H 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000000 -0.000000 0.000003 24 C 0.003708 0.000548 0.003708 -0.053733 25 C 0.000417 0.004635 -0.037048 0.346692 26 C 0.004473 -0.037361 0.366122 -0.029659 27 C -0.038637 0.359941 -0.038637 0.005407 28 C 0.366122 -0.037361 0.004473 0.001168 29 C -0.037048 0.004635 0.000417 0.004787 30 H -0.008703 -0.000205 0.000014 -0.000288 31 H 0.534609 -0.003844 -0.000183 0.000014 32 H -0.003844 0.521301 -0.003844 -0.000205 33 H -0.000183 -0.003844 0.534609 -0.008703 34 H 0.000014 -0.000205 -0.008703 0.585113 Mulliken charges: 1 1 C 0.034139 2 C 0.140849 3 C -0.170597 4 C -0.122984 5 C -0.095466 6 C -0.122984 7 C -0.170597 8 H 0.157016 9 H 0.178974 10 H 0.191754 11 H 0.178974 12 H 0.157016 13 C 0.140849 14 C -0.170597 15 C -0.122984 16 C -0.095466 17 C -0.122984 18 C -0.170597 19 H 0.157016 20 H 0.178974 21 H 0.191754 22 H 0.178974 23 H 0.157016 24 C 0.140849 25 C -0.170597 26 C -0.122984 27 C -0.095466 28 C -0.122984 29 C -0.170597 30 H 0.157016 31 H 0.178974 32 H 0.191754 33 H 0.178974 34 H 0.157016 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034139 2 C 0.140849 3 C -0.013581 4 C 0.055989 5 C 0.096288 6 C 0.055989 7 C -0.013581 13 C 0.140849 14 C -0.013581 15 C 0.055989 16 C 0.096288 17 C 0.055989 18 C -0.013581 24 C 0.140849 25 C -0.013581 26 C 0.055989 27 C 0.096288 28 C 0.055989 29 C -0.013581 APT charges: 1 1 C 1.667663 2 C -0.686273 3 C 0.193470 4 C -0.212725 5 C 0.183121 6 C -0.212725 7 C 0.193470 8 H 0.075387 9 H 0.049756 10 H 0.068821 11 H 0.049756 12 H 0.075387 13 C -0.686289 14 C 0.193483 15 C -0.212724 16 C 0.183111 17 C -0.212720 18 C 0.193482 19 H 0.075384 20 H 0.049755 21 H 0.068821 22 H 0.049755 23 H 0.075387 24 C -0.686289 25 C 0.193482 26 C -0.212720 27 C 0.183111 28 C -0.212724 29 C 0.193483 30 H 0.075387 31 H 0.049755 32 H 0.068821 33 H 0.049755 34 H 0.075384 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.667663 2 C -0.686273 3 C 0.268857 4 C -0.162969 5 C 0.251941 6 C -0.162969 7 C 0.268857 13 C -0.686289 14 C 0.268871 15 C -0.162969 16 C 0.251932 17 C -0.162965 18 C 0.268866 24 C -0.686289 25 C 0.268866 26 C -0.162965 27 C 0.251932 28 C -0.162969 29 C 0.268871 Electronic spatial extent (au): = 5533.0456 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4947 YY= -54.4947 ZZ= -114.2254 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9102 YY= 19.9102 ZZ= -39.8205 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 54.8398 ZZZ= 0.0000 XYY= -0.0000 XXY= -54.8398 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2694.3631 YYYY= -2694.3631 ZZZZ= -116.7494 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -898.1210 XXZZ= -692.7494 YYZZ= -692.7494 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.231683282103D+03 E-N=-4.140660471719D+03 KE= 7.254704276674D+02 Symmetry A1 KE= 4.029342110368D+02 Symmetry A2 KE= 8.775408949508D+00 Symmetry B1 KE= 3.034114530728D+02 Symmetry B2 KE= 1.034935460823D+01 Exact polarizability: 333.505 0.000 333.507 0.000 0.000 59.268 Approx polarizability: 581.310 -0.000 581.310 -0.000 -0.000 95.626 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 --- -660.6892 -555.8745 -555.8745 -51.1272 -51.1272 -4.3933 Low frequencies --- -0.0025 -0.0018 0.0086 ****** 5 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8386491 31.8386526 16.6324656 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 A1" E" E" Frequencies -- -660.6892 -555.8745 -555.8745 Red. masses -- 1.1306 1.1834 1.1834 Frc consts -- 0.2908 0.2154 0.2154 IR Inten -- 0.0000 0.0000 0.0000 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 0.01 -0.00 0.00 0.01 3 6 -0.00 -0.00 -0.04 -0.00 0.00 0.07 -0.00 0.00 -0.01 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 -0.03 -0.00 -0.00 -0.02 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 7 6 0.00 -0.00 0.04 -0.00 -0.00 0.02 -0.00 -0.00 0.06 8 1 0.00 -0.00 0.40 0.00 -0.00 0.19 0.00 -0.00 0.53 9 1 -0.00 -0.00 0.03 -0.00 -0.00 0.03 -0.00 -0.00 0.06 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 11 1 0.00 -0.00 -0.03 -0.00 0.00 0.07 -0.00 0.00 0.01 12 1 -0.00 -0.00 -0.40 0.00 0.00 0.57 -0.00 0.00 -0.04 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.01 14 6 -0.00 0.00 0.04 0.00 -0.00 -0.06 0.00 0.00 -0.02 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.00 -0.02 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.04 -0.00 0.00 -0.02 0.00 -0.00 0.06 19 1 -0.00 0.00 -0.40 -0.00 0.00 -0.25 0.00 -0.00 0.51 20 1 -0.00 0.00 -0.03 -0.00 -0.00 -0.04 0.00 -0.00 0.06 21 1 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 22 1 -0.00 0.00 0.03 0.00 -0.00 -0.07 0.00 0.00 -0.00 23 1 -0.00 -0.00 0.40 0.00 0.00 -0.56 0.00 0.00 -0.10 24 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 25 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.00 -0.00 -0.05 26 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 28 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 29 6 0.00 0.00 -0.04 0.00 -0.00 -0.04 0.00 0.00 -0.05 30 1 0.00 -0.00 -0.40 0.00 -0.00 -0.32 0.00 -0.00 -0.47 31 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.06 32 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 33 1 0.00 0.00 0.03 0.00 0.00 0.04 -0.00 0.00 -0.06 34 1 0.00 0.00 0.40 0.00 0.00 0.37 -0.00 -0.00 -0.43 4 5 6 E" E" A2" Frequencies -- -51.1255 -51.1255 44.7949 Red. masses -- 3.4279 3.4279 4.1816 Frc consts -- 0.0053 0.0053 0.0049 IR Inten -- 0.0000 0.0000 0.3775 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 -0.17 2 6 0.00 0.00 0.03 -0.00 0.00 -0.05 -0.00 0.00 -0.13 3 6 0.00 0.00 -0.10 -0.00 -0.00 -0.14 -0.00 -0.00 -0.09 4 6 -0.00 -0.00 -0.17 0.00 -0.00 -0.03 0.00 -0.00 0.08 5 6 -0.00 -0.00 -0.09 0.00 -0.00 0.14 0.00 0.00 0.20 6 6 -0.00 -0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.08 7 6 0.00 -0.00 0.16 -0.00 0.00 0.03 -0.00 0.00 -0.09 8 1 0.00 -0.00 0.36 -0.00 0.00 -0.05 -0.00 0.00 -0.21 9 1 0.00 -0.00 0.21 0.00 0.00 0.20 0.00 0.00 0.11 10 1 -0.00 -0.00 -0.15 0.00 -0.00 0.24 0.00 0.00 0.35 11 1 -0.00 -0.00 -0.27 0.00 -0.00 -0.11 0.00 -0.00 0.11 12 1 -0.00 0.00 -0.11 -0.00 -0.00 -0.35 -0.00 -0.00 -0.21 13 6 0.00 0.00 -0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.13 14 6 0.00 0.00 -0.06 -0.00 0.00 -0.16 0.00 0.00 -0.09 15 6 0.00 -0.00 0.07 0.00 0.00 -0.16 0.00 -0.00 0.08 16 6 -0.00 -0.00 0.17 0.00 -0.00 0.01 -0.00 -0.00 0.20 17 6 -0.00 0.00 0.06 0.00 -0.00 0.16 -0.00 0.00 0.08 18 6 -0.00 0.00 -0.07 -0.00 -0.00 0.15 -0.00 0.00 -0.09 19 1 -0.00 0.00 -0.25 -0.00 -0.00 0.27 -0.00 0.00 -0.21 20 1 -0.00 0.00 0.04 0.00 -0.00 0.29 -0.00 0.00 0.11 21 1 -0.00 -0.00 0.28 0.00 -0.00 0.01 -0.00 -0.00 0.35 22 1 0.00 -0.00 0.07 0.00 0.00 -0.29 0.00 -0.00 0.11 23 1 0.00 0.00 -0.22 0.00 0.00 -0.29 0.00 0.00 -0.21 24 6 0.00 0.00 0.03 -0.00 0.00 0.05 0.00 -0.00 -0.13 25 6 0.00 0.00 -0.11 0.00 0.00 0.13 -0.00 -0.00 -0.09 26 6 -0.00 -0.00 -0.17 0.00 0.00 0.02 -0.00 -0.00 0.08 27 6 -0.00 -0.00 -0.08 0.00 -0.00 -0.15 -0.00 0.00 0.20 28 6 -0.00 -0.00 0.11 -0.00 -0.00 -0.13 0.00 0.00 0.08 29 6 -0.00 0.00 0.17 -0.00 0.00 -0.01 0.00 -0.00 -0.09 30 1 -0.00 0.00 0.36 -0.00 0.00 0.08 0.00 -0.00 -0.21 31 1 -0.00 -0.00 0.23 -0.00 -0.00 -0.18 0.00 0.00 0.11 32 1 -0.00 -0.00 -0.13 0.00 -0.00 -0.25 -0.00 0.00 0.35 33 1 0.00 -0.00 -0.28 0.00 0.00 0.08 -0.00 -0.00 0.11 34 1 0.00 -0.00 -0.14 0.00 0.00 0.34 -0.00 -0.00 -0.21 7 8 9 A2' A1" E' Frequencies -- 55.4352 191.5288 212.1700 Red. masses -- 3.8940 4.0568 4.2606 Frc consts -- 0.0071 0.0877 0.1130 IR Inten -- 0.0000 0.0000 0.8196 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 -0.12 0.00 2 6 0.16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.00 3 6 0.13 0.08 -0.00 0.00 -0.00 0.08 -0.02 -0.04 0.00 4 6 -0.00 0.08 0.00 0.00 -0.00 0.20 -0.01 -0.04 0.00 5 6 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 6 6 -0.00 -0.08 0.00 -0.00 0.00 -0.20 0.01 -0.04 -0.00 7 6 0.13 -0.08 -0.00 -0.00 -0.00 -0.08 0.02 -0.04 -0.00 8 1 0.19 -0.22 -0.00 0.00 -0.00 0.10 -0.01 0.04 0.00 9 1 -0.05 -0.16 0.00 -0.00 0.00 -0.33 0.01 -0.05 -0.00 10 1 -0.13 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 11 1 -0.05 0.16 0.00 0.00 0.00 0.33 -0.01 -0.05 0.00 12 1 0.19 0.22 -0.00 -0.00 -0.00 -0.10 0.01 0.04 -0.00 13 6 -0.08 -0.14 -0.00 -0.00 0.00 -0.00 -0.02 -0.11 -0.00 14 6 -0.13 -0.07 -0.00 -0.00 0.00 -0.08 -0.09 0.00 -0.00 15 6 -0.07 0.04 0.00 -0.00 0.00 -0.20 -0.01 0.16 -0.00 16 6 0.03 0.05 0.00 -0.00 -0.00 0.00 0.11 0.17 0.00 17 6 0.07 -0.04 0.00 -0.00 -0.00 0.20 0.17 0.04 0.00 18 6 0.01 -0.15 -0.00 -0.00 0.00 0.08 0.07 -0.11 -0.00 19 1 0.10 -0.28 -0.00 -0.00 0.00 -0.10 0.09 -0.17 -0.00 20 1 0.16 -0.04 0.00 -0.00 -0.00 0.33 0.31 0.03 0.00 21 1 0.07 0.11 0.00 -0.00 -0.00 0.00 0.16 0.25 0.00 22 1 -0.12 0.12 0.00 0.00 0.00 -0.33 -0.08 0.26 0.00 23 1 -0.29 -0.06 -0.00 -0.00 -0.00 0.10 -0.23 0.01 -0.00 24 6 -0.08 0.14 -0.00 -0.00 0.00 -0.00 0.02 -0.11 0.00 25 6 0.01 0.15 -0.00 0.00 0.00 -0.08 -0.07 -0.11 0.00 26 6 0.07 0.04 0.00 0.00 -0.00 -0.20 -0.17 0.04 -0.00 27 6 0.03 -0.05 0.00 0.00 -0.00 0.00 -0.11 0.17 -0.00 28 6 -0.07 -0.04 0.00 -0.00 -0.00 0.20 0.01 0.16 0.00 29 6 -0.13 0.07 -0.00 -0.00 0.00 0.08 0.09 0.00 0.00 30 1 -0.29 0.06 -0.00 -0.00 0.00 -0.10 0.23 0.01 0.00 31 1 -0.12 -0.12 0.00 -0.00 -0.00 0.33 0.08 0.26 -0.00 32 1 0.07 -0.11 0.00 0.00 -0.00 0.00 -0.16 0.25 -0.00 33 1 0.16 0.04 0.00 0.00 -0.00 -0.33 -0.31 0.03 -0.00 34 1 0.10 0.28 -0.00 0.00 0.00 0.10 -0.09 -0.17 0.00 10 11 12 E' E' E' Frequencies -- 212.1722 254.7243 254.7247 Red. masses -- 4.2606 5.9116 5.9115 Frc consts -- 0.1130 0.2260 0.2260 IR Inten -- 0.8193 5.4980 5.4978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.00 -0.00 0.03 -0.00 0.03 0.00 0.00 2 6 -0.12 -0.00 0.00 -0.00 -0.09 0.00 0.19 -0.00 0.00 3 6 -0.06 -0.11 0.00 0.01 -0.14 0.00 0.19 0.06 0.00 4 6 0.14 -0.12 -0.00 0.01 -0.16 0.00 0.12 0.06 0.00 5 6 0.23 -0.00 -0.00 -0.00 -0.19 -0.00 0.08 -0.00 -0.00 6 6 0.14 0.12 0.00 -0.01 -0.16 -0.00 0.12 -0.06 0.00 7 6 -0.06 0.11 0.00 -0.01 -0.14 -0.00 0.19 -0.06 0.00 8 1 -0.12 0.21 0.00 0.03 -0.20 0.00 0.23 -0.18 0.00 9 1 0.21 0.26 -0.00 -0.01 -0.15 -0.00 0.10 -0.10 0.00 10 1 0.35 -0.00 -0.00 -0.00 -0.19 -0.00 0.02 -0.00 -0.00 11 1 0.21 -0.26 -0.00 0.01 -0.15 0.00 0.10 0.10 0.00 12 1 -0.12 -0.21 0.00 -0.03 -0.20 -0.00 0.23 0.18 0.00 13 6 -0.09 -0.02 -0.00 0.12 0.12 -0.00 -0.02 0.12 -0.00 14 6 -0.10 0.00 -0.00 0.19 0.07 -0.00 -0.03 0.13 -0.00 15 6 -0.05 0.10 0.00 0.17 0.02 0.00 -0.06 0.12 -0.00 16 6 0.04 0.11 0.00 0.12 0.02 0.00 -0.12 0.12 0.00 17 6 0.07 0.06 -0.00 0.08 0.08 -0.00 -0.12 0.13 0.00 18 6 0.01 -0.03 -0.00 0.10 0.13 -0.00 -0.09 0.15 0.00 19 1 0.09 -0.12 -0.00 0.04 0.19 0.00 -0.16 0.25 -0.00 20 1 0.13 0.06 -0.00 0.03 0.09 -0.00 -0.13 0.13 0.00 21 1 0.07 0.16 0.00 0.09 -0.03 0.00 -0.13 0.09 0.00 22 1 -0.10 0.17 0.00 0.18 -0.01 0.00 -0.04 0.09 -0.00 23 1 -0.09 -0.01 -0.00 0.33 0.06 -0.00 -0.02 0.12 0.00 24 6 -0.09 0.02 -0.00 -0.12 0.12 0.00 -0.02 -0.12 -0.00 25 6 0.01 0.03 -0.00 -0.10 0.13 0.00 -0.09 -0.15 0.00 26 6 0.07 -0.06 0.00 -0.08 0.08 0.00 -0.12 -0.13 0.00 27 6 0.04 -0.11 0.00 -0.12 0.02 -0.00 -0.12 -0.12 0.00 28 6 -0.05 -0.10 -0.00 -0.17 0.02 -0.00 -0.06 -0.12 -0.00 29 6 -0.10 -0.00 -0.00 -0.19 0.07 0.00 -0.03 -0.13 -0.00 30 1 -0.09 0.01 -0.00 -0.33 0.06 0.00 -0.02 -0.12 0.00 31 1 -0.10 -0.17 -0.00 -0.18 -0.01 -0.00 -0.04 -0.09 -0.00 32 1 0.07 -0.16 0.00 -0.09 -0.03 -0.00 -0.13 -0.09 0.00 33 1 0.13 -0.05 0.00 -0.03 0.09 0.00 -0.13 -0.13 0.00 34 1 0.09 0.12 -0.00 -0.04 0.19 -0.00 -0.16 -0.25 -0.00 13 14 15 E" E" A1' Frequencies -- 283.1811 283.1811 337.6781 Red. masses -- 3.4181 3.4181 7.3134 Frc consts -- 0.1615 0.1615 0.4913 IR Inten -- 0.0000 0.0000 0.0000 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 0.01 0.00 -0.00 -0.15 -0.00 0.13 -0.00 3 6 -0.00 -0.00 0.04 0.00 -0.00 -0.14 0.01 0.17 -0.00 4 6 -0.00 -0.00 -0.19 0.00 -0.00 -0.03 -0.00 0.19 0.00 5 6 -0.00 -0.00 -0.01 0.00 -0.00 0.11 -0.00 0.21 -0.00 6 6 0.00 -0.00 0.19 0.00 0.00 -0.01 0.00 0.19 -0.00 7 6 -0.00 -0.00 -0.02 0.00 0.00 -0.14 -0.01 0.17 0.00 8 1 -0.00 -0.00 -0.33 0.00 -0.00 -0.01 -0.01 0.11 0.00 9 1 0.00 -0.00 0.30 0.00 0.00 0.08 -0.00 0.19 -0.00 10 1 -0.00 -0.00 -0.02 0.00 -0.00 0.33 0.00 0.21 -0.00 11 1 -0.00 -0.00 -0.31 0.00 -0.00 0.04 0.00 0.19 0.00 12 1 0.00 -0.00 0.33 0.00 0.00 0.03 0.01 0.11 -0.00 13 6 0.00 -0.00 0.12 -0.00 0.00 0.08 0.11 -0.06 -0.00 14 6 0.00 0.00 0.13 -0.00 0.00 0.05 0.15 -0.08 0.00 15 6 0.00 0.00 -0.09 -0.00 0.00 0.17 0.17 -0.10 -0.00 16 6 0.00 0.00 -0.09 -0.00 0.00 -0.06 0.18 -0.11 -0.00 17 6 0.00 0.00 0.12 -0.00 0.00 -0.14 0.17 -0.10 0.00 18 6 0.00 0.00 0.10 -0.00 0.00 0.10 0.14 -0.09 -0.00 19 1 0.00 0.00 -0.19 -0.00 -0.00 0.27 0.09 -0.06 -0.00 20 1 0.00 0.00 0.12 -0.00 0.00 -0.29 0.16 -0.10 0.00 21 1 0.00 0.00 -0.27 -0.00 0.00 -0.18 0.19 -0.11 -0.00 22 1 0.00 0.00 -0.22 -0.00 0.00 0.22 0.17 -0.09 -0.00 23 1 0.00 -0.00 0.18 0.00 0.00 -0.28 0.10 -0.05 0.00 24 6 -0.00 -0.00 -0.13 -0.00 -0.00 0.07 -0.11 -0.06 -0.00 25 6 -0.00 0.00 -0.11 -0.00 -0.00 0.09 -0.14 -0.09 0.00 26 6 -0.00 0.00 -0.10 -0.00 -0.00 -0.16 -0.17 -0.10 -0.00 27 6 -0.00 0.00 0.10 -0.00 -0.00 -0.05 -0.18 -0.11 -0.00 28 6 -0.00 0.00 0.06 -0.00 -0.00 0.18 -0.17 -0.10 0.00 29 6 -0.00 0.00 -0.14 -0.00 -0.00 0.04 -0.15 -0.08 -0.00 30 1 -0.00 -0.00 -0.14 0.00 -0.00 -0.30 -0.10 -0.05 -0.00 31 1 -0.00 0.00 0.19 -0.00 -0.00 0.25 -0.17 -0.09 0.00 32 1 -0.00 0.00 0.29 -0.00 -0.00 -0.15 -0.19 -0.11 -0.00 33 1 -0.00 0.00 -0.08 0.00 -0.00 -0.30 -0.16 -0.10 -0.00 34 1 -0.00 0.00 0.15 -0.00 0.00 0.29 -0.09 -0.06 0.00 16 17 18 A2" E" E" Frequencies -- 389.8895 447.9873 447.9873 Red. masses -- 3.6130 2.5434 2.5434 Frc consts -- 0.3236 0.3007 0.3007 IR Inten -- 1.2366 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.24 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.15 -0.00 0.00 -0.07 0.00 0.00 0.20 3 6 0.00 0.00 -0.06 0.00 -0.00 0.09 0.00 0.00 0.10 4 6 -0.00 0.00 -0.09 0.00 -0.00 -0.06 -0.00 0.00 -0.05 5 6 0.00 0.00 0.12 0.00 0.00 -0.00 -0.00 0.00 0.01 6 6 -0.00 0.00 -0.09 0.00 0.00 0.08 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.06 -0.00 0.00 -0.13 0.00 -0.00 0.03 8 1 -0.00 -0.00 -0.19 -0.00 -0.00 -0.08 -0.00 -0.00 -0.42 9 1 -0.00 0.00 -0.22 0.00 -0.00 0.22 -0.00 -0.00 -0.22 10 1 0.00 0.00 0.29 0.00 0.00 0.04 -0.00 0.00 -0.12 11 1 -0.00 0.00 -0.22 0.00 -0.00 -0.05 -0.00 0.00 -0.31 12 1 -0.00 0.00 -0.19 0.00 -0.00 0.31 -0.00 0.00 -0.29 13 6 0.00 -0.00 0.15 0.00 0.00 -0.14 0.00 0.00 -0.16 14 6 0.00 -0.00 -0.06 0.00 -0.00 0.04 0.00 0.00 -0.12 15 6 0.00 -0.00 -0.09 -0.00 -0.00 -0.04 -0.00 -0.00 0.07 16 6 0.00 -0.00 0.12 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 17 6 0.00 -0.00 -0.09 -0.00 -0.00 0.08 -0.00 -0.00 -0.03 18 6 0.00 -0.00 -0.06 0.00 0.00 -0.13 -0.00 0.00 0.03 19 1 0.00 0.00 -0.19 0.00 0.00 0.10 -0.00 -0.00 0.42 20 1 0.00 0.00 -0.22 -0.00 -0.00 0.29 -0.00 -0.00 0.11 21 1 0.00 -0.00 0.29 -0.00 -0.00 0.09 -0.00 -0.00 0.10 22 1 0.00 -0.00 -0.22 -0.00 -0.00 0.08 -0.00 -0.00 0.30 23 1 0.00 0.00 -0.19 0.00 -0.00 0.40 0.00 0.00 0.14 24 6 -0.00 0.00 0.15 -0.00 0.00 0.21 0.00 -0.00 -0.04 25 6 -0.00 0.00 -0.06 -0.00 0.00 0.09 -0.00 0.00 0.10 26 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.04 -0.00 0.00 -0.07 27 6 -0.00 -0.00 0.12 0.00 -0.00 0.01 -0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.01 0.00 0.00 0.08 29 6 -0.00 -0.00 -0.06 -0.00 0.00 0.04 0.00 -0.00 -0.12 30 1 -0.00 -0.00 -0.19 -0.00 -0.00 -0.41 -0.00 -0.00 -0.12 31 1 0.00 -0.00 -0.22 0.00 -0.00 -0.24 -0.00 0.00 0.20 32 1 -0.00 -0.00 0.29 0.00 -0.00 -0.13 0.00 0.00 0.03 33 1 -0.00 -0.00 -0.22 0.00 -0.00 -0.30 -0.00 -0.00 -0.08 34 1 0.00 -0.00 -0.19 0.00 -0.00 -0.32 -0.00 0.00 0.28 19 20 21 E" E" A1" Frequencies -- 497.2543 497.2543 590.8119 Red. masses -- 3.0356 3.0356 3.7718 Frc consts -- 0.4422 0.4422 0.7757 IR Inten -- 0.0000 0.0000 0.0000 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 0.15 0.00 -0.00 -0.02 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.04 -0.00 -0.00 -0.08 -0.00 0.00 0.20 4 6 0.00 -0.00 -0.15 -0.00 -0.00 0.06 -0.00 0.00 -0.05 5 6 0.00 -0.00 0.18 -0.00 -0.00 -0.02 -0.00 0.00 0.00 6 6 0.00 0.00 -0.16 -0.00 -0.00 -0.02 0.00 0.00 0.05 7 6 -0.00 0.00 -0.02 0.00 -0.00 0.09 0.00 0.00 -0.20 8 1 0.00 -0.00 0.22 0.00 0.00 0.00 0.00 -0.00 0.24 9 1 -0.00 0.00 -0.21 -0.00 -0.00 -0.08 0.00 -0.00 0.26 10 1 0.00 -0.00 0.58 -0.00 -0.00 -0.07 -0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.19 0.00 0.00 0.13 -0.00 -0.00 -0.26 12 1 0.00 0.00 0.21 -0.00 0.00 -0.05 -0.00 -0.00 -0.24 13 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.12 0.00 -0.00 0.00 14 6 -0.00 0.00 0.08 0.00 0.00 -0.03 0.00 -0.00 -0.20 15 6 -0.00 0.00 0.06 -0.00 0.00 0.15 0.00 -0.00 0.05 16 6 -0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 -0.00 0.00 17 6 0.00 -0.00 0.13 0.00 -0.00 0.10 0.00 0.00 -0.05 18 6 0.00 -0.00 -0.05 0.00 -0.00 0.07 0.00 0.00 0.20 19 1 0.00 0.00 -0.15 -0.00 0.00 -0.15 -0.00 0.00 -0.24 20 1 0.00 -0.00 0.21 0.00 -0.00 0.09 0.00 0.00 -0.26 21 1 0.00 0.00 -0.36 0.00 0.00 -0.47 0.00 -0.00 -0.00 22 1 -0.00 0.00 0.03 -0.00 -0.00 0.23 -0.00 -0.00 0.26 23 1 0.00 -0.00 -0.11 0.00 0.00 -0.19 -0.00 -0.00 0.24 24 6 -0.00 0.00 -0.06 -0.00 -0.00 0.13 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.07 -0.00 -0.00 -0.06 -0.00 0.00 -0.20 26 6 0.00 0.00 0.10 -0.00 -0.00 -0.13 -0.00 0.00 0.05 27 6 -0.00 -0.00 -0.07 -0.00 0.00 0.17 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.03 0.00 0.00 -0.16 -0.00 -0.00 -0.05 29 6 -0.00 -0.00 0.09 0.00 0.00 0.01 -0.00 -0.00 0.20 30 1 0.00 0.00 -0.06 -0.00 0.00 0.21 0.00 -0.00 -0.24 31 1 -0.00 -0.00 -0.02 0.00 0.00 -0.23 0.00 -0.00 -0.26 32 1 -0.00 -0.00 -0.23 -0.00 0.00 0.54 -0.00 -0.00 -0.00 33 1 0.00 0.00 0.18 -0.00 -0.00 -0.14 -0.00 0.00 0.26 34 1 0.00 -0.00 -0.11 0.00 0.00 0.19 0.00 0.00 0.24 22 23 24 E' E' A2' Frequencies -- 614.2756 614.2756 614.8264 Red. masses -- 6.7640 6.7640 6.3367 Frc consts -- 1.5038 1.5038 1.4113 IR Inten -- 34.0914 34.0898 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.25 -0.00 0.25 -0.01 0.00 0.00 0.00 -0.00 2 6 -0.00 0.23 0.00 -0.08 -0.01 -0.00 0.07 0.00 -0.00 3 6 0.16 0.03 0.00 -0.16 0.07 -0.00 0.11 -0.14 0.00 4 6 0.15 -0.01 0.00 0.08 0.08 0.00 -0.14 -0.16 -0.00 5 6 0.00 -0.24 -0.00 0.07 0.01 -0.00 -0.07 -0.00 0.00 6 6 -0.15 -0.02 0.00 0.09 -0.08 0.00 -0.14 0.16 -0.00 7 6 -0.17 0.03 -0.00 -0.15 -0.07 -0.00 0.11 0.14 0.00 8 1 -0.10 -0.15 -0.00 -0.21 0.05 -0.00 0.17 0.00 0.00 9 1 -0.05 0.17 -0.00 0.14 0.02 0.00 -0.18 0.09 -0.00 10 1 -0.00 -0.24 -0.00 -0.06 0.01 -0.00 0.19 -0.00 0.00 11 1 0.06 0.17 -0.00 0.13 -0.03 0.00 -0.18 -0.09 -0.00 12 1 0.09 -0.15 -0.00 -0.21 -0.05 -0.00 0.17 -0.00 0.00 13 6 -0.13 -0.00 0.00 0.16 -0.13 -0.00 -0.04 -0.06 -0.00 14 6 -0.06 -0.21 0.00 0.09 0.03 -0.00 0.06 -0.16 0.00 15 6 0.07 -0.04 0.00 0.11 0.14 0.00 0.21 0.04 -0.00 16 6 0.13 -0.00 -0.00 -0.16 0.13 -0.00 0.04 0.06 0.00 17 6 0.02 0.16 0.00 -0.09 -0.05 0.00 -0.07 0.20 -0.00 18 6 -0.10 -0.01 -0.00 -0.12 -0.18 0.00 -0.17 -0.03 0.00 19 1 0.03 -0.18 -0.00 -0.19 -0.11 -0.00 -0.09 -0.14 0.00 20 1 0.02 0.16 -0.00 0.15 -0.06 -0.00 0.01 0.20 -0.00 21 1 0.07 -0.11 -0.00 -0.20 0.08 -0.00 -0.09 -0.16 0.00 22 1 -0.04 0.13 -0.00 0.17 0.03 -0.00 0.17 0.11 -0.00 23 1 -0.09 -0.21 -0.00 -0.14 0.07 -0.00 -0.08 -0.15 0.00 24 6 0.14 0.00 0.00 0.15 0.13 -0.00 -0.04 0.06 -0.00 25 6 0.09 -0.00 0.00 -0.12 0.19 0.00 -0.17 0.03 0.00 26 6 -0.03 0.16 -0.00 -0.09 0.05 0.00 -0.07 -0.20 -0.00 27 6 -0.14 -0.01 0.00 -0.16 -0.13 -0.00 0.04 -0.06 0.00 28 6 -0.06 -0.04 -0.00 0.11 -0.14 0.00 0.21 -0.04 -0.00 29 6 0.07 -0.21 -0.00 0.08 -0.02 -0.00 0.06 0.16 0.00 30 1 0.08 -0.22 0.00 -0.15 -0.06 -0.00 -0.08 0.15 0.00 31 1 0.05 0.13 0.00 0.17 -0.04 -0.00 0.17 -0.11 -0.00 32 1 -0.08 -0.11 0.00 -0.19 -0.07 -0.00 -0.09 0.16 0.00 33 1 -0.01 0.16 0.00 0.15 0.06 -0.00 0.01 -0.20 -0.00 34 1 -0.04 -0.17 0.00 -0.18 0.12 -0.00 -0.09 0.14 0.00 25 26 27 A2" E' E' Frequencies -- 637.4934 646.6181 646.6185 Red. masses -- 1.4103 6.1935 6.1935 Frc consts -- 0.3377 1.5257 1.5257 IR Inten -- 117.9054 0.7976 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.12 -0.00 0.00 -0.00 -0.12 0.00 2 6 -0.00 0.00 -0.05 0.10 -0.00 -0.00 -0.00 -0.12 -0.00 3 6 -0.00 0.00 0.02 0.11 -0.17 0.00 -0.08 -0.01 -0.00 4 6 0.00 0.00 -0.06 -0.16 -0.22 0.00 -0.08 0.02 -0.00 5 6 -0.00 -0.00 0.04 -0.04 0.00 0.00 0.00 0.15 0.00 6 6 0.00 -0.00 -0.06 -0.16 0.22 0.00 0.08 0.02 -0.00 7 6 -0.00 -0.00 0.02 0.11 0.17 0.00 0.08 -0.01 0.00 8 1 0.00 0.00 0.32 0.18 -0.05 0.00 0.04 0.06 0.00 9 1 0.00 -0.00 0.11 -0.18 0.18 -0.00 0.03 -0.08 -0.00 10 1 -0.00 -0.00 0.30 0.33 0.00 0.00 -0.00 0.15 0.00 11 1 0.00 0.00 0.11 -0.18 -0.18 -0.00 -0.03 -0.08 0.00 12 1 0.00 -0.00 0.32 0.18 0.05 0.00 -0.04 0.06 0.00 13 6 0.00 0.00 -0.05 0.11 -0.01 0.00 0.01 -0.10 -0.00 14 6 0.00 -0.00 0.02 -0.01 0.14 -0.00 0.11 -0.13 -0.00 15 6 -0.00 -0.00 -0.06 -0.12 0.06 -0.00 0.24 0.06 -0.00 16 6 0.00 0.00 0.04 -0.13 0.05 -0.00 -0.05 0.07 0.00 17 6 0.00 -0.00 -0.06 0.00 -0.17 -0.00 -0.13 0.18 -0.00 18 6 -0.00 0.00 0.02 0.08 -0.06 0.00 -0.19 -0.04 0.00 19 1 -0.00 -0.00 0.32 -0.03 0.09 -0.00 -0.07 -0.16 0.00 20 1 0.00 -0.00 0.11 0.07 -0.18 0.00 -0.03 0.18 -0.00 21 1 0.00 0.00 0.30 -0.03 0.21 0.00 -0.21 -0.21 0.00 22 1 -0.00 -0.00 0.11 -0.05 -0.05 0.00 0.25 0.06 0.00 23 1 0.00 -0.00 0.32 0.04 0.12 0.00 -0.13 -0.08 0.00 24 6 0.00 -0.00 -0.05 0.11 0.01 0.00 -0.01 -0.10 0.00 25 6 -0.00 -0.00 0.02 0.08 0.06 0.00 0.19 -0.04 -0.00 26 6 -0.00 0.00 -0.06 0.01 0.17 -0.00 0.13 0.18 -0.00 27 6 -0.00 -0.00 0.04 -0.12 -0.05 -0.00 0.05 0.07 -0.00 28 6 0.00 -0.00 -0.06 -0.12 -0.06 -0.00 -0.24 0.06 -0.00 29 6 0.00 0.00 0.02 -0.01 -0.14 -0.00 -0.11 -0.13 -0.00 30 1 -0.00 0.00 0.32 0.04 -0.12 0.00 0.13 -0.08 -0.00 31 1 -0.00 0.00 0.11 -0.05 0.05 0.00 -0.25 0.06 0.00 32 1 -0.00 0.00 0.30 -0.03 -0.21 0.00 0.21 -0.21 0.00 33 1 -0.00 0.00 0.11 0.07 0.18 0.00 0.03 0.18 0.00 34 1 -0.00 0.00 0.32 -0.03 -0.09 -0.00 0.07 -0.16 -0.00 28 29 30 A2" A1' E" Frequencies -- 682.4187 707.1092 719.1183 Red. masses -- 3.3732 6.5419 1.9934 Frc consts -- 0.9255 1.9272 0.6074 IR Inten -- 41.2931 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.32 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.01 -0.00 -0.16 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.11 -0.14 -0.05 -0.00 0.00 -0.00 -0.12 4 6 -0.00 -0.00 0.06 -0.15 -0.02 0.00 0.00 0.00 -0.01 5 6 -0.00 -0.00 -0.08 -0.00 0.23 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.06 0.15 -0.02 -0.00 -0.00 0.00 0.01 7 6 0.00 0.00 -0.11 0.14 -0.05 0.00 -0.00 -0.00 0.12 8 1 0.00 0.00 0.11 0.10 0.03 -0.00 -0.00 0.00 -0.44 9 1 0.00 -0.00 0.34 0.06 -0.21 0.00 -0.00 0.00 -0.27 10 1 0.00 -0.00 0.03 -0.00 0.23 0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.34 -0.06 -0.21 0.00 0.00 0.00 0.27 12 1 0.00 -0.00 0.11 -0.10 0.03 0.00 0.00 0.00 0.44 13 6 -0.00 0.00 -0.01 -0.14 0.08 -0.00 0.00 0.00 -0.08 14 6 -0.00 -0.00 -0.11 -0.12 -0.10 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.06 -0.09 -0.12 -0.00 -0.00 -0.00 -0.06 16 6 0.00 0.00 -0.08 0.19 -0.11 0.00 -0.00 0.00 0.03 17 6 0.00 0.00 0.06 0.06 0.14 0.00 0.00 0.00 -0.05 18 6 -0.00 0.00 -0.11 0.03 0.15 -0.00 0.00 0.00 0.13 19 1 -0.00 -0.00 0.11 0.07 0.08 0.00 -0.00 0.00 -0.10 20 1 -0.00 0.00 0.34 -0.15 0.15 -0.00 -0.00 0.00 -0.13 21 1 0.00 -0.00 0.03 0.20 -0.11 0.00 0.00 0.00 0.18 22 1 -0.00 0.00 0.34 -0.21 0.06 0.00 -0.00 -0.00 0.14 23 1 0.00 -0.00 0.11 -0.03 -0.10 0.00 0.00 -0.00 0.34 24 6 -0.00 -0.00 -0.01 0.14 0.08 0.00 -0.00 0.00 0.08 25 6 -0.00 -0.00 -0.11 -0.03 0.15 0.00 -0.00 0.00 -0.13 26 6 -0.00 -0.00 0.06 -0.06 0.14 -0.00 -0.00 0.00 0.05 27 6 0.00 -0.00 -0.08 -0.19 -0.11 -0.00 0.00 0.00 -0.03 28 6 0.00 0.00 0.06 0.09 -0.12 0.00 0.00 -0.00 0.06 29 6 0.00 0.00 -0.11 0.12 -0.10 -0.00 0.00 -0.00 -0.00 30 1 -0.00 0.00 0.11 0.03 -0.10 0.00 0.00 -0.00 -0.34 31 1 -0.00 -0.00 0.34 0.21 0.06 -0.00 0.00 -0.00 -0.14 32 1 -0.00 0.00 0.03 -0.20 -0.11 0.00 -0.00 0.00 -0.18 33 1 -0.00 -0.00 0.34 0.15 0.15 0.00 0.00 0.00 0.12 34 1 -0.00 0.00 0.11 -0.07 0.08 0.00 0.00 0.00 0.10 31 32 33 E" E" E" Frequencies -- 719.1183 771.1211 771.1211 Red. masses -- 1.9934 2.4290 2.4290 Frc consts -- 0.6074 0.8510 0.8510 IR Inten -- 0.0000 0.0000 0.0000 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 0.09 -0.00 0.00 -0.04 -0.00 0.00 0.19 3 6 0.00 -0.00 -0.08 -0.00 0.00 0.08 -0.00 -0.00 -0.11 4 6 -0.00 -0.00 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.03 5 6 0.00 0.00 -0.03 0.00 -0.00 0.02 -0.00 -0.00 -0.08 6 6 -0.00 0.00 0.06 0.00 -0.00 -0.02 -0.00 0.00 0.03 7 6 0.00 0.00 -0.07 0.00 0.00 -0.03 -0.00 0.00 -0.13 8 1 0.00 -0.00 -0.14 0.00 -0.00 0.19 0.00 0.00 0.18 9 1 -0.00 0.00 -0.01 0.00 -0.00 0.08 0.00 -0.00 0.44 10 1 0.00 0.00 -0.20 -0.00 -0.00 -0.04 0.00 -0.00 0.21 11 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.23 0.00 0.00 0.38 12 1 0.00 0.00 -0.13 -0.00 -0.00 -0.24 0.00 -0.00 0.09 13 6 -0.00 0.00 -0.05 -0.00 0.00 -0.15 0.00 -0.00 -0.13 14 6 0.00 0.00 0.14 -0.00 0.00 0.13 -0.00 -0.00 0.04 15 6 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.00 -0.00 -0.03 16 6 0.00 -0.00 0.02 -0.00 -0.00 0.07 -0.00 -0.00 0.06 17 6 -0.00 -0.00 -0.04 0.00 -0.00 -0.03 0.00 0.00 -0.01 18 6 -0.00 -0.00 -0.07 -0.00 -0.00 0.06 0.00 0.00 0.12 19 1 -0.00 -0.00 0.45 -0.00 -0.00 0.04 0.00 0.00 -0.26 20 1 0.00 -0.00 0.24 0.00 -0.00 -0.22 -0.00 0.00 -0.39 21 1 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 -0.14 22 1 0.00 0.00 -0.23 0.00 0.00 -0.42 -0.00 0.00 -0.16 23 1 0.00 0.00 -0.31 0.00 0.00 -0.25 -0.00 -0.00 0.08 24 6 -0.00 -0.00 -0.05 0.00 -0.00 0.19 0.00 0.00 -0.07 25 6 -0.00 0.00 -0.07 -0.00 -0.00 -0.10 0.00 -0.00 0.09 26 6 -0.00 0.00 -0.04 -0.00 -0.00 0.03 0.00 -0.00 -0.00 27 6 0.00 0.00 0.02 -0.00 -0.00 -0.08 -0.00 0.00 0.03 28 6 0.00 -0.00 -0.03 0.00 0.00 0.03 -0.00 0.00 -0.02 29 6 0.00 -0.00 0.14 0.00 0.00 -0.14 -0.00 0.00 -0.01 30 1 0.00 -0.00 -0.31 -0.00 0.00 0.20 -0.00 0.00 0.16 31 1 0.00 -0.00 -0.23 -0.00 0.00 0.45 -0.00 -0.00 0.01 32 1 0.00 -0.00 0.10 -0.00 0.00 0.20 -0.00 -0.00 -0.07 33 1 0.00 0.00 0.24 0.00 0.00 0.35 -0.00 -0.00 -0.29 34 1 -0.00 0.00 0.45 -0.00 -0.00 0.06 0.00 -0.00 -0.25 34 35 36 A2" E' E' Frequencies -- 827.7485 870.2293 870.2329 Red. masses -- 3.6537 5.9332 5.9331 Frc consts -- 1.4750 2.6473 2.6473 IR Inten -- 25.9122 11.7008 11.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.31 0.00 0.46 0.00 0.46 -0.00 -0.00 2 6 0.00 -0.00 -0.20 0.00 0.13 -0.00 0.05 -0.00 0.00 3 6 -0.00 0.00 0.06 -0.14 -0.05 0.00 -0.08 -0.01 -0.00 4 6 0.00 -0.00 0.01 -0.15 -0.11 0.00 -0.02 -0.03 0.00 5 6 0.00 -0.00 0.06 0.00 0.09 0.00 0.03 -0.00 0.00 6 6 -0.00 0.00 0.01 0.15 -0.11 -0.00 -0.02 0.03 0.00 7 6 -0.00 -0.00 0.06 0.14 -0.05 -0.00 -0.08 0.01 -0.00 8 1 -0.00 0.00 -0.05 0.20 -0.14 0.00 -0.09 0.03 0.00 9 1 -0.00 0.00 -0.31 0.06 -0.30 0.00 0.01 0.10 -0.00 10 1 0.00 -0.00 -0.25 0.00 0.09 -0.00 0.11 -0.00 -0.00 11 1 -0.00 -0.00 -0.31 -0.06 -0.30 -0.00 0.01 -0.10 -0.00 12 1 -0.00 -0.00 -0.05 -0.20 -0.14 -0.00 -0.09 -0.03 0.00 13 6 0.00 -0.00 -0.20 -0.04 0.07 -0.00 0.11 -0.04 0.00 14 6 -0.00 -0.00 0.06 0.02 -0.01 0.00 -0.12 -0.12 0.00 15 6 -0.00 -0.00 0.01 0.05 0.03 -0.00 -0.17 -0.07 -0.00 16 6 0.00 -0.00 0.06 -0.02 0.05 -0.00 0.07 -0.02 -0.00 17 6 0.00 0.00 0.01 0.02 -0.12 -0.00 -0.01 0.15 -0.00 18 6 0.00 0.00 0.06 -0.05 -0.14 0.00 0.01 0.09 0.00 19 1 0.00 0.00 -0.05 -0.00 -0.20 -0.00 -0.03 0.16 -0.00 20 1 -0.00 0.00 -0.31 0.20 -0.14 0.00 -0.15 0.16 0.00 21 1 0.00 -0.00 -0.25 0.01 0.11 0.00 0.09 0.01 0.00 22 1 -0.00 0.00 -0.31 0.08 0.00 0.00 -0.30 0.12 0.00 23 1 -0.00 -0.00 -0.05 0.05 -0.00 -0.00 -0.23 -0.12 -0.00 24 6 0.00 0.00 -0.20 0.04 0.07 0.00 0.11 0.04 0.00 25 6 0.00 -0.00 0.06 0.05 -0.14 -0.00 0.01 -0.09 0.00 26 6 0.00 -0.00 0.01 -0.02 -0.12 0.00 -0.01 -0.15 -0.00 27 6 0.00 0.00 0.06 0.02 0.05 0.00 0.07 0.02 -0.00 28 6 -0.00 0.00 0.01 -0.05 0.03 0.00 -0.17 0.07 -0.00 29 6 -0.00 0.00 0.06 -0.02 -0.01 -0.00 -0.12 0.12 0.00 30 1 -0.00 0.00 -0.05 -0.05 -0.00 0.00 -0.23 0.12 -0.00 31 1 -0.00 -0.00 -0.31 -0.08 0.00 -0.00 -0.30 -0.12 0.00 32 1 0.00 0.00 -0.25 -0.01 0.11 -0.00 0.09 -0.01 0.00 33 1 -0.00 -0.00 -0.31 -0.20 -0.14 -0.00 -0.15 -0.16 0.00 34 1 0.00 -0.00 -0.05 0.00 -0.20 0.00 -0.03 -0.16 -0.00 37 38 39 E" E" A2" Frequencies -- 877.0751 877.0751 931.7621 Red. masses -- 1.3357 1.3357 1.3820 Frc consts -- 0.6054 0.6054 0.7069 IR Inten -- 0.0000 0.0000 2.7918 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 0.04 2 6 -0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 3 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.06 0.00 -0.00 0.05 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.02 5 6 -0.00 0.00 0.03 0.00 0.00 -0.06 -0.00 -0.00 -0.05 6 6 0.00 -0.00 0.04 0.00 -0.00 -0.03 -0.00 0.00 -0.02 7 6 0.00 -0.00 -0.02 -0.00 -0.00 0.07 0.00 0.00 0.05 8 1 0.00 -0.00 0.01 -0.00 -0.00 -0.25 -0.00 -0.00 -0.29 9 1 0.00 -0.00 -0.31 0.00 -0.00 0.25 0.00 -0.00 0.17 10 1 -0.00 0.00 -0.20 0.00 0.00 0.41 0.00 -0.00 0.31 11 1 -0.00 -0.00 0.00 0.00 -0.00 0.39 0.00 0.00 0.17 12 1 -0.00 -0.00 0.19 -0.00 -0.00 -0.17 -0.00 0.00 -0.29 13 6 -0.00 0.00 0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.03 14 6 0.00 0.00 -0.05 -0.00 -0.00 -0.05 0.00 0.00 0.05 15 6 0.00 0.00 0.01 -0.00 -0.00 0.05 0.00 0.00 -0.02 16 6 -0.00 0.00 0.04 0.00 -0.00 0.06 -0.00 -0.00 -0.05 17 6 0.00 -0.00 0.05 -0.00 0.00 0.02 0.00 -0.00 -0.02 18 6 -0.00 -0.00 -0.03 -0.00 0.00 -0.06 -0.00 -0.00 0.05 19 1 0.00 -0.00 0.05 -0.00 0.00 0.25 0.00 -0.00 -0.29 20 1 0.00 -0.00 -0.34 -0.00 0.00 -0.19 0.00 -0.00 0.17 21 1 -0.00 0.00 -0.26 0.00 0.00 -0.38 -0.00 -0.00 0.31 22 1 0.00 -0.00 -0.06 -0.00 0.00 -0.39 0.00 -0.00 0.17 23 1 0.00 0.00 0.22 -0.00 -0.00 0.13 0.00 0.00 -0.29 24 6 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.03 25 6 0.00 -0.00 0.07 0.00 -0.00 -0.02 -0.00 0.00 0.05 26 6 -0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.00 0.00 -0.02 27 6 -0.00 0.00 -0.07 0.00 0.00 0.01 -0.00 0.00 -0.05 28 6 0.00 -0.00 -0.04 -0.00 0.00 0.03 0.00 -0.00 -0.02 29 6 0.00 -0.00 0.07 -0.00 0.00 0.01 0.00 -0.00 0.05 30 1 0.00 -0.00 -0.24 -0.00 0.00 -0.08 0.00 -0.00 -0.29 31 1 0.00 0.00 0.34 -0.00 -0.00 -0.20 0.00 0.00 0.17 32 1 -0.00 0.00 0.46 0.00 0.00 -0.04 -0.00 0.00 0.31 33 1 -0.00 -0.00 0.37 -0.00 -0.00 0.14 0.00 0.00 0.17 34 1 0.00 -0.00 -0.22 -0.00 -0.00 0.12 0.00 -0.00 -0.29 40 41 42 A1" E" E" Frequencies -- 941.6772 962.4113 962.4113 Red. masses -- 1.3244 1.3475 1.3475 Frc consts -- 0.6920 0.7353 0.7353 IR Inten -- 0.0000 0.0000 0.0000 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 0.01 3 6 0.00 0.00 -0.02 0.00 -0.00 -0.03 0.00 -0.00 -0.04 4 6 -0.00 -0.00 0.07 -0.00 -0.00 0.08 -0.00 -0.00 0.04 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 6 6 0.00 -0.00 -0.07 0.00 -0.00 -0.08 0.00 -0.00 -0.04 7 6 -0.00 0.00 0.02 -0.00 -0.00 0.05 -0.00 -0.00 0.01 8 1 -0.00 0.00 -0.06 -0.00 0.00 -0.23 -0.00 0.00 -0.00 9 1 0.00 -0.00 0.40 0.00 0.00 0.47 0.00 0.00 0.20 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.00 0.00 -0.10 11 1 -0.00 -0.00 -0.40 -0.00 0.00 -0.44 -0.00 0.00 -0.26 12 1 0.00 0.00 0.06 0.00 0.00 0.14 0.00 0.00 0.19 13 6 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 14 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.00 -0.00 -0.04 15 6 -0.00 -0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.09 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.00 17 6 0.00 0.00 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 18 6 0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.05 19 1 0.00 -0.00 0.06 0.00 -0.00 0.09 -0.00 0.00 -0.21 20 1 0.00 0.00 -0.40 -0.00 -0.00 -0.01 -0.00 -0.00 0.51 21 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 -0.00 0.00 0.01 22 1 -0.00 -0.00 0.40 0.00 -0.00 -0.06 0.00 0.00 -0.51 23 1 0.00 0.00 -0.06 -0.00 -0.00 0.11 -0.00 -0.00 0.20 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 25 6 -0.00 -0.00 0.02 -0.00 0.00 -0.03 0.00 -0.00 0.04 26 6 -0.00 0.00 -0.07 0.00 -0.00 0.07 -0.00 0.00 -0.05 27 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 28 6 0.00 -0.00 0.07 -0.00 0.00 -0.08 0.00 -0.00 0.04 29 6 -0.00 0.00 -0.02 0.00 -0.00 0.05 -0.00 0.00 -0.01 30 1 -0.00 0.00 0.06 0.00 -0.00 -0.23 -0.00 0.00 0.03 31 1 0.00 -0.00 -0.40 -0.00 0.00 0.45 0.00 -0.00 -0.25 32 1 0.00 0.00 -0.00 0.00 0.00 0.06 -0.00 -0.00 0.09 33 1 -0.00 0.00 0.40 0.00 -0.00 -0.41 -0.00 0.00 0.31 34 1 -0.00 -0.00 -0.06 0.00 0.00 0.12 -0.00 -0.00 -0.20 43 44 45 E' E' A1' Frequencies -- 989.9438 989.9441 1018.3595 Red. masses -- 3.5637 3.5637 3.7138 Frc consts -- 2.0577 2.0577 2.2692 IR Inten -- 146.8034 146.8030 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.08 0.00 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.05 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 -0.00 3 6 0.22 -0.07 0.00 0.00 -0.00 0.00 0.17 -0.05 0.00 4 6 -0.12 -0.04 -0.00 0.01 0.01 0.00 -0.09 -0.02 -0.00 5 6 -0.00 0.13 -0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.00 6 6 0.12 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.02 0.00 7 6 -0.22 -0.07 -0.00 0.00 0.00 0.00 -0.17 -0.05 -0.00 8 1 -0.37 0.27 0.00 0.02 -0.02 -0.00 -0.26 0.17 0.00 9 1 0.17 0.07 -0.00 0.00 -0.01 0.00 0.14 0.09 -0.00 10 1 -0.00 0.13 0.00 -0.04 -0.00 0.00 0.00 0.08 0.00 11 1 -0.17 0.07 0.00 0.00 0.01 0.00 -0.14 0.09 0.00 12 1 0.37 0.27 -0.00 0.02 0.02 -0.00 0.26 0.17 -0.00 13 6 0.03 0.01 -0.00 0.03 -0.03 0.00 -0.01 0.01 -0.00 14 6 -0.02 -0.11 0.00 -0.04 -0.19 0.00 0.04 0.17 -0.00 15 6 0.04 0.04 -0.00 0.08 0.07 -0.00 -0.06 -0.06 0.00 16 6 -0.05 0.03 -0.00 -0.10 0.05 0.00 0.07 -0.04 -0.00 17 6 -0.01 -0.07 0.00 -0.03 -0.10 0.00 0.02 0.09 -0.00 18 6 0.08 0.08 -0.00 0.15 0.13 -0.00 -0.12 -0.12 0.00 19 1 -0.02 0.20 0.00 -0.05 0.41 0.00 0.02 -0.31 -0.00 20 1 -0.06 -0.06 -0.00 -0.13 -0.09 -0.00 0.15 0.08 0.00 21 1 -0.04 0.06 0.00 -0.10 0.04 -0.00 0.07 -0.04 0.00 22 1 0.00 0.09 0.00 0.03 0.15 0.00 0.00 -0.17 -0.00 23 1 -0.24 -0.10 -0.00 -0.35 -0.16 -0.00 0.28 0.13 0.00 24 6 -0.03 0.01 0.00 0.03 0.03 0.00 0.01 0.01 0.00 25 6 -0.08 0.08 0.00 0.15 -0.13 -0.00 0.12 -0.12 -0.00 26 6 0.01 -0.07 -0.00 -0.03 0.10 0.00 -0.02 0.09 0.00 27 6 0.05 0.03 0.00 -0.10 -0.05 0.00 -0.07 -0.04 0.00 28 6 -0.04 0.04 0.00 0.08 -0.07 -0.00 0.06 -0.06 -0.00 29 6 0.02 -0.11 -0.00 -0.04 0.19 0.00 -0.04 0.17 0.00 30 1 0.24 -0.10 0.00 -0.35 0.16 -0.00 -0.28 0.13 -0.00 31 1 -0.00 0.09 -0.00 0.03 -0.15 0.00 -0.00 -0.17 0.00 32 1 0.04 0.06 -0.00 -0.10 -0.04 -0.00 -0.07 -0.04 -0.00 33 1 0.06 -0.06 0.00 -0.13 0.09 -0.00 -0.15 0.08 -0.00 34 1 0.02 0.20 -0.00 -0.05 -0.41 0.00 -0.02 -0.31 0.00 46 47 48 E" E" A2" Frequencies -- 1022.5508 1022.5508 1025.0697 Red. masses -- 1.3757 1.3757 1.3609 Frc consts -- 0.8475 0.8475 0.8425 IR Inten -- 0.0000 0.0000 2.0500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 4 6 0.00 0.00 -0.05 0.00 -0.00 -0.04 0.00 -0.00 0.05 5 6 -0.00 0.00 0.08 -0.00 -0.00 0.07 0.00 -0.00 -0.07 6 6 0.00 0.00 -0.05 0.00 -0.00 -0.05 -0.00 0.00 0.05 7 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 8 1 -0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.00 0.07 9 1 0.00 -0.00 0.27 0.00 -0.00 0.26 -0.00 0.00 -0.27 10 1 -0.00 0.00 -0.45 -0.00 -0.00 -0.39 0.00 -0.00 0.40 11 1 0.00 0.00 0.30 0.00 0.00 0.23 -0.00 -0.00 -0.27 12 1 0.00 -0.00 -0.05 -0.00 -0.00 -0.01 0.00 0.00 0.07 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 15 6 -0.00 -0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.05 16 6 -0.00 0.00 0.02 -0.00 -0.00 -0.11 -0.00 -0.00 -0.07 17 6 -0.00 0.00 -0.01 0.00 0.00 0.07 -0.00 0.00 0.05 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 19 1 0.00 -0.00 0.02 0.00 -0.00 0.05 0.00 -0.00 0.07 20 1 0.00 0.00 0.05 -0.00 0.00 -0.37 -0.00 0.00 -0.27 21 1 -0.00 0.00 -0.11 -0.00 -0.00 0.59 -0.00 -0.00 0.40 22 1 -0.00 -0.00 0.09 0.00 -0.00 -0.36 0.00 -0.00 -0.27 23 1 0.00 -0.00 -0.04 -0.00 -0.00 0.04 -0.00 0.00 0.07 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 26 6 0.00 -0.00 0.07 -0.00 -0.00 -0.02 0.00 -0.00 0.05 27 6 -0.00 0.00 -0.11 -0.00 -0.00 0.04 -0.00 0.00 -0.07 28 6 -0.00 -0.00 0.06 -0.00 0.00 -0.03 0.00 -0.00 0.05 29 6 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 30 1 -0.00 0.00 0.03 0.00 0.00 -0.04 -0.00 -0.00 0.07 31 1 0.00 0.00 -0.35 -0.00 -0.00 0.14 0.00 0.00 -0.27 32 1 -0.00 0.00 0.56 -0.00 -0.00 -0.20 -0.00 0.00 0.40 33 1 -0.00 -0.00 -0.36 0.00 0.00 0.10 -0.00 -0.00 -0.27 34 1 0.00 0.00 0.05 -0.00 -0.00 0.01 0.00 0.00 0.07 49 50 51 E' E' A1' Frequencies -- 1054.6478 1054.6481 1075.1649 Red. masses -- 2.8579 2.8578 7.1157 Frc consts -- 1.8729 1.8728 4.8464 IR Inten -- 88.5708 88.5604 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.08 0.00 0.08 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.10 -0.00 0.03 -0.00 0.00 -0.00 0.29 0.00 3 6 0.04 -0.07 -0.00 -0.03 0.03 -0.00 -0.06 0.06 0.00 4 6 0.14 0.04 0.00 -0.02 -0.02 -0.00 -0.18 -0.08 -0.00 5 6 -0.00 0.19 -0.00 0.04 0.00 0.00 -0.00 -0.11 -0.00 6 6 -0.14 0.04 -0.00 -0.02 0.02 -0.00 0.18 -0.08 0.00 7 6 -0.04 -0.07 0.00 -0.03 -0.03 -0.00 0.06 0.06 -0.00 8 1 0.07 -0.34 0.00 0.03 -0.17 0.00 0.09 -0.01 0.00 9 1 -0.25 -0.14 0.00 0.01 0.09 0.00 0.24 0.01 -0.00 10 1 -0.00 0.21 0.00 0.19 0.00 -0.00 -0.00 -0.12 -0.00 11 1 0.25 -0.14 -0.00 0.01 -0.09 0.00 -0.24 0.01 0.00 12 1 -0.07 -0.34 -0.00 0.03 0.17 0.00 -0.09 -0.01 -0.00 13 6 0.06 -0.00 -0.00 -0.07 0.06 0.00 0.25 -0.14 0.00 14 6 0.03 -0.07 0.00 -0.03 0.04 -0.00 0.02 -0.08 -0.00 15 6 -0.08 -0.05 0.00 0.08 0.09 -0.00 -0.16 -0.12 0.00 16 6 -0.07 0.08 -0.00 0.15 -0.07 -0.00 -0.09 0.05 -0.00 17 6 0.03 0.05 -0.00 -0.03 -0.13 0.00 0.02 0.20 -0.00 18 6 0.01 -0.01 0.00 -0.09 -0.00 -0.00 0.08 0.02 0.00 19 1 0.01 -0.02 -0.00 -0.29 0.26 -0.00 0.03 0.08 -0.00 20 1 0.19 0.04 0.00 -0.17 -0.14 -0.00 0.13 0.21 0.00 21 1 -0.01 0.19 0.00 0.20 -0.01 0.00 -0.11 0.06 -0.00 22 1 -0.06 -0.09 -0.00 -0.03 0.27 0.00 -0.12 -0.21 -0.00 23 1 0.30 -0.11 -0.00 -0.21 0.06 0.00 -0.05 -0.07 0.00 24 6 -0.06 -0.00 0.00 -0.07 -0.06 0.00 -0.25 -0.14 -0.00 25 6 -0.01 -0.01 -0.00 -0.09 0.00 -0.00 -0.08 0.02 -0.00 26 6 -0.03 0.05 0.00 -0.03 0.13 0.00 -0.02 0.20 0.00 27 6 0.07 0.08 0.00 0.15 0.07 -0.00 0.09 0.05 -0.00 28 6 0.08 -0.05 -0.00 0.08 -0.09 -0.00 0.16 -0.12 -0.00 29 6 -0.03 -0.07 -0.00 -0.03 -0.04 -0.00 -0.02 -0.08 0.00 30 1 -0.30 -0.11 0.00 -0.21 -0.06 0.00 0.05 -0.07 -0.00 31 1 0.06 -0.09 0.00 -0.03 -0.27 0.00 0.12 -0.21 0.00 32 1 0.01 0.19 -0.00 0.20 0.01 0.00 0.11 0.06 0.00 33 1 -0.19 0.04 -0.00 -0.17 0.14 -0.00 -0.13 0.21 -0.00 34 1 -0.01 -0.02 0.00 -0.29 -0.26 -0.00 -0.03 0.08 0.00 52 53 54 A2' E' E' Frequencies -- 1089.9956 1105.5274 1105.5311 Red. masses -- 1.5753 4.0381 4.0382 Frc consts -- 1.1027 2.9078 2.9079 IR Inten -- 0.0000 661.9160 661.9573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.25 -0.00 0.25 -0.00 -0.00 2 6 0.04 -0.00 0.00 -0.00 0.32 0.00 0.08 0.00 0.00 3 6 -0.04 0.05 -0.00 0.05 -0.05 -0.00 -0.03 -0.00 -0.00 4 6 -0.03 -0.03 -0.00 -0.05 -0.05 -0.00 -0.01 0.00 -0.00 5 6 0.06 -0.00 0.00 0.00 0.11 -0.00 -0.00 0.00 0.00 6 6 -0.03 0.03 -0.00 0.05 -0.05 0.00 -0.01 -0.00 -0.00 7 6 -0.04 -0.05 -0.00 -0.05 -0.05 -0.00 -0.03 0.00 -0.00 8 1 0.05 -0.28 0.00 0.11 -0.39 -0.00 -0.11 0.19 0.00 9 1 0.02 0.12 0.00 0.00 -0.14 -0.00 -0.00 0.02 0.00 10 1 0.35 -0.00 -0.00 -0.00 0.11 -0.00 0.01 0.00 -0.00 11 1 0.02 -0.12 0.00 -0.00 -0.14 0.00 -0.00 -0.02 0.00 12 1 0.05 0.28 0.00 -0.11 -0.39 0.00 -0.11 -0.19 0.00 13 6 -0.02 -0.04 0.00 -0.17 0.02 -0.00 -0.22 0.17 0.00 14 6 -0.02 0.06 -0.00 0.02 -0.01 0.00 0.01 -0.07 -0.00 15 6 0.04 0.01 -0.00 0.04 0.02 -0.00 0.06 0.01 -0.00 16 6 -0.03 -0.05 0.00 -0.05 0.03 0.00 -0.08 0.05 0.00 17 6 -0.01 0.04 -0.00 0.01 -0.03 -0.00 0.01 -0.06 0.00 18 6 0.06 0.01 -0.00 0.05 0.03 0.00 0.06 0.00 -0.00 19 1 0.22 -0.19 0.00 0.04 0.02 -0.00 0.31 -0.35 -0.00 20 1 -0.11 0.05 0.00 0.05 -0.03 -0.00 0.11 -0.07 -0.00 21 1 -0.17 -0.30 -0.00 -0.06 0.02 -0.00 -0.08 0.06 -0.00 22 1 0.10 -0.08 0.00 0.07 -0.04 0.00 0.10 -0.05 0.00 23 1 -0.27 0.09 0.00 0.39 -0.06 0.00 0.23 -0.09 0.00 24 6 -0.02 0.04 0.00 0.17 0.02 0.00 -0.22 -0.17 0.00 25 6 0.06 -0.01 -0.00 -0.05 0.03 -0.00 0.06 -0.00 -0.00 26 6 -0.01 -0.04 -0.00 -0.01 -0.03 0.00 0.01 0.06 0.00 27 6 -0.03 0.05 0.00 0.05 0.03 -0.00 -0.08 -0.05 0.00 28 6 0.04 -0.01 -0.00 -0.04 0.02 0.00 0.06 -0.01 -0.00 29 6 -0.02 -0.06 -0.00 -0.02 -0.01 0.00 0.01 0.07 -0.00 30 1 -0.27 -0.09 0.00 -0.39 -0.06 -0.00 0.23 0.09 0.00 31 1 0.10 0.08 0.00 -0.07 -0.04 -0.00 0.10 0.05 0.00 32 1 -0.17 0.30 -0.00 0.06 0.02 0.00 -0.08 -0.06 -0.00 33 1 -0.11 -0.05 0.00 -0.05 -0.03 0.00 0.11 0.07 -0.00 34 1 0.22 0.19 0.00 -0.04 0.02 0.00 0.31 0.35 -0.00 55 56 57 A1' E' E' Frequencies -- 1149.2277 1167.1682 1167.1682 Red. masses -- 2.3056 1.4499 1.4499 Frc consts -- 1.7941 1.1637 1.1637 IR Inten -- 0.0000 3.8075 3.8077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.04 -0.00 -0.04 -0.00 0.00 2 6 0.00 0.13 0.00 -0.00 -0.01 0.00 0.03 -0.00 0.00 3 6 0.02 -0.04 -0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 4 6 0.04 -0.04 0.00 -0.03 0.01 -0.00 -0.05 0.01 -0.00 5 6 0.00 0.11 -0.00 -0.00 -0.03 -0.00 0.07 -0.00 0.00 6 6 -0.04 -0.04 -0.00 0.03 0.02 0.00 -0.04 -0.01 -0.00 7 6 -0.02 -0.04 0.00 0.01 0.01 -0.00 -0.03 -0.07 0.00 8 1 0.02 -0.11 -0.00 0.03 -0.05 0.00 0.00 -0.11 -0.00 9 1 -0.19 -0.31 0.00 0.11 0.15 -0.00 -0.08 -0.06 0.00 10 1 0.00 0.12 -0.00 -0.02 -0.04 -0.00 0.72 -0.00 -0.00 11 1 0.19 -0.31 -0.00 -0.10 0.15 0.00 -0.08 0.07 0.00 12 1 -0.02 -0.11 0.00 -0.03 -0.05 -0.00 -0.00 0.11 -0.00 13 6 0.11 -0.06 0.00 0.02 0.02 -0.00 0.00 0.02 -0.00 14 6 -0.02 0.04 0.00 0.04 -0.04 0.00 0.03 -0.04 0.00 15 6 -0.02 0.06 -0.00 -0.01 -0.02 0.00 -0.01 -0.05 0.00 16 6 0.09 -0.05 -0.00 0.05 0.04 -0.00 -0.01 0.05 -0.00 17 6 -0.06 -0.02 0.00 -0.04 -0.04 0.00 0.01 -0.00 0.00 18 6 -0.04 -0.00 -0.00 -0.07 0.01 -0.00 -0.03 0.01 0.00 19 1 -0.08 0.07 0.00 -0.07 0.02 0.00 -0.07 0.07 -0.00 20 1 -0.36 -0.01 -0.00 -0.17 -0.04 -0.00 0.10 -0.01 -0.00 21 1 0.10 -0.06 0.00 0.33 0.52 0.00 0.16 0.34 0.00 22 1 -0.17 0.31 0.00 -0.03 -0.00 -0.00 0.07 -0.19 -0.00 23 1 -0.10 0.04 -0.00 0.11 -0.05 0.00 0.00 -0.03 0.00 24 6 -0.11 -0.06 0.00 -0.02 0.02 0.00 0.00 -0.02 -0.00 25 6 0.04 -0.00 0.00 0.07 0.01 0.00 -0.02 -0.01 0.00 26 6 0.06 -0.02 -0.00 0.04 -0.04 -0.00 0.01 -0.00 0.00 27 6 -0.09 -0.05 0.00 -0.05 0.05 0.00 -0.01 -0.05 -0.00 28 6 0.02 0.06 0.00 0.01 -0.02 -0.00 -0.01 0.05 0.00 29 6 0.02 0.04 -0.00 -0.04 -0.05 0.00 0.03 0.04 -0.00 30 1 0.10 0.04 0.00 -0.11 -0.05 -0.00 -0.00 0.02 0.00 31 1 0.17 0.31 -0.00 0.02 -0.01 0.00 0.07 0.19 -0.00 32 1 -0.10 -0.06 -0.00 -0.33 0.54 -0.00 0.14 -0.32 0.00 33 1 0.36 -0.01 0.00 0.17 -0.04 0.00 0.11 0.00 -0.00 34 1 0.08 0.07 -0.00 0.07 0.03 -0.00 -0.07 -0.07 -0.00 58 59 60 A2' E' E' Frequencies -- 1200.5423 1219.6000 1219.6000 Red. masses -- 1.0810 1.1650 1.1650 Frc consts -- 0.9180 1.0209 1.0209 IR Inten -- 0.0000 14.7083 14.7082 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 0.01 0.00 -0.00 -0.00 -0.03 -0.00 0.04 -0.00 0.00 3 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.00 4 6 -0.02 0.02 0.00 -0.03 0.03 -0.00 -0.00 -0.02 -0.00 5 6 0.02 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 6 6 -0.02 -0.02 0.00 0.03 0.03 0.00 0.00 0.02 -0.00 7 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.02 -0.02 0.00 8 1 -0.07 0.16 0.00 0.08 -0.19 0.00 0.05 -0.16 -0.00 9 1 -0.11 -0.21 -0.00 0.17 0.28 -0.00 0.14 0.30 0.00 10 1 0.39 0.00 0.00 0.00 -0.02 -0.00 -0.29 -0.00 -0.00 11 1 -0.11 0.21 -0.00 -0.17 0.28 0.00 0.14 -0.29 0.00 12 1 -0.07 -0.16 0.00 -0.08 -0.20 0.00 0.05 0.16 -0.00 13 6 -0.00 -0.01 -0.00 0.03 0.02 -0.00 -0.01 0.03 -0.00 14 6 -0.01 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 15 6 -0.01 0.03 0.00 -0.02 0.03 0.00 -0.00 -0.03 0.00 16 6 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 17 6 0.03 0.00 0.00 -0.00 -0.02 0.00 0.05 0.01 0.00 18 6 0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 0.00 -0.00 19 1 -0.10 0.14 0.00 -0.04 0.02 0.00 -0.17 0.20 0.00 20 1 0.24 -0.01 -0.00 0.11 -0.03 -0.00 0.45 -0.01 -0.00 21 1 -0.20 -0.34 0.00 -0.12 -0.22 0.00 -0.09 -0.12 0.00 22 1 -0.13 0.21 -0.00 -0.24 0.37 -0.00 0.05 -0.11 -0.00 23 1 0.17 -0.02 0.00 0.24 -0.05 0.00 -0.10 0.00 0.00 24 6 -0.00 0.01 0.00 -0.03 0.02 0.00 -0.01 -0.03 -0.00 25 6 0.00 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 -0.00 26 6 0.03 -0.00 0.00 0.00 -0.02 -0.00 0.05 -0.01 0.00 27 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 28 6 -0.01 -0.03 0.00 0.02 0.03 -0.00 -0.00 0.03 0.00 29 6 -0.01 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.01 -0.00 30 1 0.17 0.02 0.00 -0.24 -0.05 -0.00 -0.10 -0.01 0.00 31 1 -0.13 -0.21 -0.00 0.24 0.37 0.00 0.05 0.12 -0.00 32 1 -0.20 0.34 -0.00 0.12 -0.22 -0.00 -0.09 0.11 -0.00 33 1 0.24 0.01 -0.00 -0.12 -0.03 0.00 0.45 0.01 -0.00 34 1 -0.10 -0.14 0.00 0.04 0.02 -0.00 -0.17 -0.20 0.00 61 62 63 A2' E' E' Frequencies -- 1231.0890 1273.0958 1273.0963 Red. masses -- 2.4827 1.5985 1.5985 Frc consts -- 2.2170 1.5265 1.5265 IR Inten -- 0.0000 25.9234 25.9229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.09 -0.00 -0.09 -0.00 0.00 2 6 0.20 0.00 -0.00 -0.00 0.04 0.00 0.13 0.00 -0.00 3 6 -0.05 -0.00 -0.00 -0.00 0.03 0.00 -0.03 0.06 -0.00 4 6 -0.02 0.01 -0.00 0.01 -0.02 -0.00 -0.03 -0.01 -0.00 5 6 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 6 6 -0.02 -0.01 -0.00 -0.01 -0.02 0.00 -0.03 0.01 -0.00 7 6 -0.05 0.00 -0.00 0.00 0.03 -0.00 -0.03 -0.06 -0.00 8 1 -0.17 0.26 0.00 -0.09 0.22 0.00 -0.06 0.02 0.00 9 1 0.08 0.18 0.00 -0.14 -0.28 -0.00 0.15 0.37 0.00 10 1 -0.11 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 11 1 0.08 -0.18 0.00 0.14 -0.28 0.00 0.15 -0.37 0.00 12 1 -0.17 -0.26 0.00 0.09 0.22 -0.00 -0.06 -0.02 0.00 13 6 -0.10 -0.17 -0.00 0.04 0.10 0.00 0.06 0.04 -0.00 14 6 0.03 0.04 -0.00 0.02 -0.04 0.00 0.04 -0.04 0.00 15 6 -0.00 0.03 -0.00 -0.01 -0.03 0.00 -0.02 0.01 0.00 16 6 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 17 6 0.02 0.01 -0.00 0.00 -0.03 0.00 -0.03 -0.01 0.00 18 6 0.02 0.05 -0.00 -0.07 0.01 -0.00 -0.01 -0.01 0.00 19 1 -0.14 0.28 0.00 -0.08 0.04 0.00 0.12 -0.19 -0.00 20 1 -0.20 0.03 0.00 0.50 -0.05 -0.00 -0.07 -0.01 -0.00 21 1 0.05 0.09 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.12 -0.16 0.00 -0.13 0.15 -0.00 -0.27 0.38 -0.00 23 1 0.31 0.02 0.00 -0.16 -0.02 -0.00 0.18 -0.05 0.00 24 6 -0.10 0.17 0.00 -0.04 0.10 0.00 0.06 -0.04 -0.00 25 6 0.02 -0.05 -0.00 0.07 0.01 0.00 -0.01 0.01 0.00 26 6 0.02 -0.01 -0.00 -0.00 -0.03 -0.00 -0.03 0.01 0.00 27 6 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 28 6 -0.00 -0.03 -0.00 0.01 -0.03 -0.00 -0.02 -0.01 0.00 29 6 0.03 -0.04 -0.00 -0.02 -0.04 -0.00 0.04 0.04 0.00 30 1 0.31 -0.02 0.00 0.16 -0.02 0.00 0.18 0.05 0.00 31 1 0.12 0.16 0.00 0.13 0.15 0.00 -0.27 -0.38 -0.00 32 1 0.05 -0.09 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 33 1 -0.20 -0.03 0.00 -0.50 -0.05 0.00 -0.07 0.01 -0.00 34 1 -0.14 -0.28 0.00 0.08 0.04 -0.00 0.12 0.19 -0.00 64 65 66 E' E' A2' Frequencies -- 1341.6268 1341.6276 1346.7447 Red. masses -- 5.9456 5.9457 2.7954 Frc consts -- 6.3053 6.3055 2.9872 IR Inten -- 25.5872 25.5910 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.11 -0.00 -0.11 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.04 0.00 0.33 -0.00 -0.00 0.05 0.00 -0.00 3 6 -0.00 -0.05 -0.00 -0.12 -0.21 -0.00 -0.06 -0.12 0.00 4 6 0.01 0.01 0.00 -0.04 0.14 0.00 -0.01 0.06 0.00 5 6 0.00 0.02 -0.00 0.14 -0.00 -0.00 0.09 0.00 -0.00 6 6 -0.01 0.01 -0.00 -0.04 -0.14 0.00 -0.01 -0.06 0.00 7 6 0.00 -0.05 -0.00 -0.12 0.21 -0.00 -0.06 0.12 0.00 8 1 0.04 -0.11 0.00 -0.12 0.15 0.00 0.10 -0.23 -0.00 9 1 0.07 0.17 0.00 -0.10 -0.26 -0.00 -0.09 -0.22 -0.00 10 1 -0.00 0.03 -0.00 -0.21 -0.00 0.00 -0.19 0.00 0.00 11 1 -0.07 0.17 -0.00 -0.10 0.26 -0.00 -0.09 0.22 -0.00 12 1 -0.04 -0.11 -0.00 -0.12 -0.15 0.00 0.10 0.23 -0.00 13 6 0.13 0.25 0.00 0.11 0.13 -0.00 -0.03 -0.05 -0.00 14 6 -0.19 -0.01 0.00 -0.16 0.02 0.00 0.13 -0.01 0.00 15 6 0.08 -0.09 -0.00 0.06 -0.05 -0.00 -0.05 0.04 0.00 16 6 0.05 0.11 0.00 0.05 0.05 -0.00 -0.04 -0.08 -0.00 17 6 -0.12 0.04 -0.00 -0.07 0.01 0.00 0.06 -0.02 0.00 18 6 0.12 -0.20 0.00 0.02 -0.08 0.00 -0.08 0.11 0.00 19 1 0.10 -0.20 -0.00 -0.03 -0.01 -0.00 0.15 -0.20 -0.00 20 1 -0.33 0.05 0.00 0.02 -0.00 -0.00 0.24 -0.04 -0.00 21 1 -0.10 -0.15 0.00 -0.03 -0.10 0.00 0.09 0.16 0.00 22 1 0.09 -0.11 0.00 0.19 -0.23 0.00 -0.15 0.19 -0.00 23 1 -0.11 -0.04 -0.00 -0.19 0.00 -0.00 -0.25 0.03 -0.00 24 6 -0.13 0.25 0.00 0.11 -0.13 -0.00 -0.03 0.05 0.00 25 6 -0.12 -0.20 -0.00 0.02 0.08 0.00 -0.08 -0.11 0.00 26 6 0.12 0.04 0.00 -0.07 -0.01 0.00 0.06 0.02 0.00 27 6 -0.05 0.11 0.00 0.05 -0.05 -0.00 -0.04 0.08 -0.00 28 6 -0.08 -0.09 0.00 0.06 0.05 -0.00 -0.05 -0.04 0.00 29 6 0.19 -0.01 -0.00 -0.16 -0.02 0.00 0.13 0.01 0.00 30 1 0.11 -0.04 0.00 -0.19 -0.00 -0.00 -0.25 -0.03 -0.00 31 1 -0.09 -0.11 -0.00 0.19 0.23 0.00 -0.15 -0.19 -0.00 32 1 0.10 -0.15 -0.00 -0.03 0.10 0.00 0.09 -0.16 0.00 33 1 0.33 0.05 -0.00 0.02 0.00 -0.00 0.24 0.04 -0.00 34 1 -0.10 -0.20 0.00 -0.03 0.02 -0.00 0.15 0.20 -0.00 67 68 69 A1' E' E' Frequencies -- 1357.7549 1425.2954 1425.2955 Red. masses -- 1.4271 1.7164 1.7164 Frc consts -- 1.5501 2.0544 2.0544 IR Inten -- 0.0000 60.5831 60.5869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.02 -0.00 0.00 2 6 -0.00 0.04 0.00 -0.00 0.06 0.00 0.05 0.00 -0.00 3 6 -0.01 -0.07 -0.00 -0.03 -0.08 -0.00 0.02 0.05 -0.00 4 6 0.01 0.01 0.00 0.04 0.00 0.00 0.02 -0.04 -0.00 5 6 -0.00 0.04 0.00 0.00 0.04 0.00 -0.08 0.00 0.00 6 6 -0.01 0.01 -0.00 -0.04 0.00 -0.00 0.02 0.04 -0.00 7 6 0.01 -0.07 0.00 0.03 -0.08 -0.00 0.02 -0.05 -0.00 8 1 0.09 -0.22 -0.00 -0.00 0.03 -0.00 -0.20 0.43 0.00 9 1 0.13 0.29 0.00 0.09 0.26 0.00 0.01 0.02 -0.00 10 1 0.00 0.05 0.00 -0.00 0.05 0.00 0.12 0.00 -0.00 11 1 -0.13 0.29 -0.00 -0.09 0.26 -0.00 0.01 -0.02 -0.00 12 1 -0.09 -0.22 0.00 0.00 0.03 0.00 -0.20 -0.43 0.00 13 6 0.03 -0.02 0.00 -0.00 0.05 0.00 0.05 -0.00 -0.00 14 6 -0.06 0.03 0.00 0.09 -0.01 0.00 -0.05 0.01 0.00 15 6 0.01 0.01 -0.00 -0.03 0.01 0.00 0.01 0.05 -0.00 16 6 0.03 -0.02 0.00 -0.05 -0.05 -0.00 0.01 -0.05 -0.00 17 6 -0.00 -0.02 0.00 0.05 0.02 -0.00 0.00 -0.03 0.00 18 6 -0.05 0.04 -0.00 0.00 0.00 0.00 -0.06 0.08 0.00 19 1 -0.14 0.19 0.00 0.22 -0.33 -0.00 0.16 -0.21 -0.00 20 1 0.32 -0.04 -0.00 -0.12 0.03 0.00 0.24 -0.05 -0.00 21 1 0.04 -0.02 0.00 0.03 0.10 0.00 0.07 0.03 0.00 22 1 0.19 -0.26 0.00 -0.10 0.12 -0.00 0.15 -0.17 0.00 23 1 -0.24 0.03 -0.00 -0.43 0.04 -0.00 -0.22 0.01 -0.00 24 6 -0.03 -0.02 -0.00 0.00 0.05 -0.00 0.05 0.00 0.00 25 6 0.05 0.04 0.00 -0.00 0.00 -0.00 -0.06 -0.08 0.00 26 6 0.00 -0.02 -0.00 -0.05 0.02 0.00 0.00 0.03 0.00 27 6 -0.03 -0.02 0.00 0.05 -0.05 -0.00 0.01 0.05 -0.00 28 6 -0.01 0.01 0.00 0.03 0.01 -0.00 0.01 -0.05 -0.00 29 6 0.06 0.03 -0.00 -0.09 -0.01 -0.00 -0.05 -0.01 0.00 30 1 0.24 0.03 0.00 0.43 0.04 0.00 -0.21 -0.01 -0.00 31 1 -0.19 -0.26 -0.00 0.10 0.12 0.00 0.15 0.17 0.00 32 1 -0.04 -0.02 0.00 -0.03 0.10 -0.00 0.07 -0.03 0.00 33 1 -0.32 -0.04 0.00 0.12 0.03 -0.00 0.24 0.05 -0.00 34 1 0.14 0.19 -0.00 -0.22 -0.33 0.00 0.16 0.21 -0.00 70 71 72 A2' E' E' Frequencies -- 1471.0031 1486.2164 1486.2167 Red. masses -- 2.0397 2.2041 2.2041 Frc consts -- 2.6004 2.8684 2.8684 IR Inten -- 0.0000 22.4873 22.4853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.04 0.00 0.04 -0.00 -0.00 2 6 -0.04 -0.00 0.00 -0.00 0.02 -0.00 -0.09 -0.00 0.00 3 6 0.03 -0.05 0.00 -0.02 -0.03 -0.00 0.05 -0.08 0.00 4 6 -0.03 0.10 0.00 0.02 -0.01 0.00 -0.03 0.14 0.00 5 6 -0.03 0.00 -0.00 -0.00 0.02 0.00 -0.05 -0.00 -0.00 6 6 -0.03 -0.10 0.00 -0.02 -0.01 -0.00 -0.03 -0.14 0.00 7 6 0.03 0.05 0.00 0.02 -0.03 0.00 0.05 0.08 0.00 8 1 0.05 0.01 -0.00 -0.03 0.10 -0.00 0.09 -0.01 -0.00 9 1 0.17 0.28 -0.00 0.03 0.10 0.00 0.24 0.36 -0.00 10 1 0.28 0.00 0.00 0.00 0.02 0.00 0.40 -0.00 0.00 11 1 0.17 -0.28 -0.00 -0.03 0.10 -0.00 0.24 -0.36 -0.00 12 1 0.05 -0.01 -0.00 0.03 0.10 0.00 0.09 0.01 -0.00 13 6 0.02 0.04 0.00 -0.05 -0.06 -0.00 -0.01 -0.05 0.00 14 6 0.03 -0.05 0.00 -0.02 0.07 -0.00 -0.06 0.04 -0.00 15 6 -0.07 0.08 0.00 0.09 -0.09 -0.00 0.06 -0.03 -0.00 16 6 0.01 0.02 -0.00 -0.03 -0.04 0.00 -0.00 -0.03 0.00 17 6 0.10 -0.03 0.00 -0.11 0.05 -0.00 -0.08 0.01 -0.00 18 6 -0.06 -0.00 0.00 0.09 -0.02 -0.00 0.03 0.03 -0.00 19 1 -0.04 -0.04 -0.00 -0.01 0.11 0.00 0.08 -0.03 0.00 20 1 -0.33 -0.01 -0.00 0.32 0.04 0.00 0.30 -0.01 -0.00 21 1 -0.14 -0.24 0.00 0.17 0.31 -0.00 0.12 0.17 -0.00 22 1 0.16 -0.29 -0.00 -0.20 0.37 0.00 -0.03 0.13 0.00 23 1 -0.02 -0.05 -0.00 -0.00 0.07 0.00 0.12 0.02 0.00 24 6 0.02 -0.04 0.00 0.05 -0.06 0.00 -0.01 0.05 0.00 25 6 -0.06 0.00 0.00 -0.09 -0.02 -0.00 0.03 -0.03 -0.00 26 6 0.10 0.03 0.00 0.11 0.05 0.00 -0.08 -0.01 0.00 27 6 0.01 -0.02 0.00 0.03 -0.04 0.00 -0.00 0.03 -0.00 28 6 -0.07 -0.08 0.00 -0.09 -0.09 0.00 0.06 0.03 -0.00 29 6 0.03 0.05 0.00 0.02 0.07 0.00 -0.06 -0.04 -0.00 30 1 -0.02 0.05 -0.00 0.00 0.07 -0.00 0.12 -0.02 0.00 31 1 0.16 0.29 -0.00 0.20 0.37 -0.00 -0.03 -0.13 0.00 32 1 -0.14 0.24 -0.00 -0.17 0.31 -0.00 0.12 -0.17 -0.00 33 1 -0.33 0.01 -0.00 -0.32 0.04 -0.00 0.30 0.01 -0.00 34 1 -0.04 0.04 -0.00 0.01 0.11 -0.00 0.08 0.03 0.00 73 74 75 E' E' A2' Frequencies -- 1532.3724 1532.3725 1600.8548 Red. masses -- 1.8490 1.8490 4.4043 Frc consts -- 2.5581 2.5581 6.6501 IR Inten -- 12.2999 12.2970 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.06 0.00 -0.04 -0.00 0.00 -0.07 0.00 0.00 3 6 -0.06 -0.07 0.00 -0.00 0.03 0.00 0.06 0.05 -0.00 4 6 0.05 -0.01 0.00 -0.04 -0.01 -0.00 -0.12 0.02 -0.00 5 6 0.00 0.02 -0.00 0.13 -0.00 -0.00 0.23 0.00 -0.00 6 6 -0.05 -0.01 -0.00 -0.04 0.01 -0.00 -0.12 -0.02 -0.00 7 6 0.06 -0.07 -0.00 -0.00 -0.03 0.00 0.06 -0.05 -0.00 8 1 -0.14 0.37 0.00 0.11 -0.24 -0.00 -0.02 0.15 0.00 9 1 0.04 0.18 0.00 -0.08 -0.04 0.00 -0.08 0.09 0.00 10 1 -0.00 0.03 0.00 -0.27 -0.00 -0.00 -0.39 0.00 -0.00 11 1 -0.04 0.18 -0.00 -0.08 0.04 0.00 -0.08 -0.09 0.00 12 1 0.14 0.37 -0.00 0.11 0.24 -0.00 -0.02 -0.15 0.00 13 6 -0.05 -0.02 -0.00 0.03 -0.05 0.00 0.03 0.06 0.00 14 6 0.07 -0.01 0.00 -0.07 -0.02 -0.00 -0.08 -0.03 -0.00 15 6 -0.04 -0.05 0.00 -0.00 0.03 0.00 0.04 0.12 -0.00 16 6 0.04 0.10 0.00 0.05 0.04 0.00 -0.12 -0.20 -0.00 17 6 0.01 -0.02 0.00 -0.03 -0.06 0.00 0.08 0.09 -0.00 18 6 -0.00 -0.04 -0.00 -0.04 0.08 0.00 0.01 -0.08 -0.00 19 1 -0.26 0.34 0.00 0.14 -0.16 -0.00 -0.12 0.10 0.00 20 1 -0.15 -0.01 -0.00 0.11 -0.07 -0.00 -0.04 0.11 0.00 21 1 -0.13 -0.19 0.00 -0.04 -0.13 0.00 0.20 0.34 -0.00 22 1 -0.07 -0.02 -0.00 0.12 -0.15 0.00 0.12 0.02 0.00 23 1 0.03 0.01 0.00 0.47 -0.07 0.00 0.14 -0.06 0.00 24 6 0.05 -0.02 0.00 0.03 0.05 0.00 0.03 -0.06 -0.00 25 6 0.00 -0.04 0.00 -0.04 -0.08 0.00 0.01 0.08 -0.00 26 6 -0.01 -0.02 -0.00 -0.03 0.06 0.00 0.08 -0.09 -0.00 27 6 -0.04 0.10 -0.00 0.05 -0.04 0.00 -0.12 0.20 0.00 28 6 0.04 -0.05 -0.00 -0.00 -0.03 0.00 0.04 -0.12 -0.00 29 6 -0.07 -0.01 0.00 -0.07 0.02 -0.00 -0.08 0.03 -0.00 30 1 -0.03 0.01 -0.00 0.47 0.07 0.00 0.14 0.06 0.00 31 1 0.07 -0.02 0.00 0.12 0.15 0.00 0.12 -0.02 0.00 32 1 0.13 -0.19 -0.00 -0.04 0.13 0.00 0.20 -0.34 -0.00 33 1 0.15 -0.01 0.00 0.11 0.07 -0.00 -0.04 -0.11 0.00 34 1 0.26 0.34 -0.00 0.14 0.16 -0.00 -0.12 -0.10 0.00 76 77 78 A1' E' E' Frequencies -- 1613.4505 1642.8884 1642.8885 Red. masses -- 1.4708 2.7697 2.7697 Frc consts -- 2.2559 4.4045 4.4045 IR Inten -- 0.0000 51.2378 51.2426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 2 6 0.00 0.05 0.00 -0.07 -0.00 0.00 0.00 -0.03 0.00 3 6 -0.05 -0.04 0.00 0.08 0.04 -0.00 0.03 0.06 -0.00 4 6 0.04 -0.02 0.00 -0.11 0.04 -0.00 0.01 -0.06 0.00 5 6 -0.00 0.02 0.00 0.19 0.00 0.00 -0.00 0.03 0.00 6 6 -0.04 -0.02 0.00 -0.11 -0.04 -0.00 -0.01 -0.06 -0.00 7 6 0.05 -0.04 -0.00 0.08 -0.04 -0.00 -0.03 0.06 0.00 8 1 -0.14 0.36 0.00 -0.12 0.39 0.00 0.10 -0.20 -0.00 9 1 0.02 0.11 0.00 -0.05 0.12 0.00 0.06 0.05 -0.00 10 1 -0.00 0.02 0.00 -0.29 0.00 -0.00 0.00 0.04 -0.00 11 1 -0.02 0.11 -0.00 -0.05 -0.12 0.00 -0.06 0.05 0.00 12 1 0.14 0.36 -0.00 -0.12 -0.39 0.00 -0.10 -0.20 0.00 13 6 0.04 -0.02 0.00 -0.04 -0.01 -0.00 -0.01 -0.06 -0.00 14 6 -0.06 -0.03 -0.00 0.10 0.02 0.00 0.03 0.05 0.00 15 6 0.00 0.04 0.00 -0.05 -0.03 -0.00 0.01 -0.12 0.00 16 6 0.02 -0.01 0.00 0.07 0.07 -0.00 0.07 0.15 0.00 17 6 -0.04 -0.02 -0.00 -0.09 -0.02 0.00 -0.05 -0.08 0.00 18 6 -0.01 0.06 0.00 0.04 -0.00 -0.00 -0.02 0.11 0.00 19 1 0.24 -0.30 -0.00 0.03 0.01 0.00 0.30 -0.35 -0.00 20 1 0.11 -0.04 -0.00 0.10 -0.03 -0.00 0.03 -0.10 -0.00 21 1 0.02 -0.01 -0.00 -0.04 -0.14 0.00 -0.14 -0.21 0.00 22 1 0.09 -0.08 0.00 -0.05 -0.06 -0.00 -0.12 0.05 -0.00 23 1 0.38 -0.06 0.00 -0.39 0.06 -0.00 -0.23 0.07 -0.00 24 6 -0.04 -0.02 -0.00 -0.04 0.01 -0.00 0.01 -0.06 -0.00 25 6 0.01 0.06 -0.00 0.04 0.00 0.00 0.02 0.11 -0.00 26 6 0.04 -0.02 -0.00 -0.09 0.02 0.00 0.05 -0.08 -0.00 27 6 -0.02 -0.01 0.00 0.07 -0.07 -0.00 -0.07 0.15 0.00 28 6 -0.00 0.04 0.00 -0.05 0.03 0.00 -0.01 -0.12 -0.00 29 6 0.06 -0.03 0.00 0.10 -0.02 0.00 -0.03 0.05 -0.00 30 1 -0.38 -0.06 -0.00 -0.39 -0.06 -0.00 0.23 0.07 0.00 31 1 -0.09 -0.08 -0.00 -0.05 0.06 -0.00 0.12 0.05 0.00 32 1 -0.02 -0.01 -0.00 -0.04 0.14 0.00 0.14 -0.21 -0.00 33 1 -0.11 -0.04 0.00 0.10 0.03 -0.00 -0.03 -0.10 0.00 34 1 -0.24 -0.30 0.00 0.03 -0.01 0.00 -0.30 -0.35 0.00 79 80 81 E' E' A1' Frequencies -- 1645.2637 1645.2638 1658.9553 Red. masses -- 4.3170 4.3170 5.4524 Frc consts -- 6.8850 6.8850 8.8412 IR Inten -- 246.9639 246.9671 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 0.03 -0.00 0.03 0.00 -0.00 -0.00 0.06 0.00 3 6 0.01 -0.15 0.00 -0.04 -0.01 0.00 -0.01 -0.15 0.00 4 6 -0.09 0.23 0.00 0.05 -0.02 0.00 -0.06 0.19 0.00 5 6 0.00 -0.14 0.00 -0.08 -0.00 0.00 0.00 -0.11 0.00 6 6 0.09 0.23 -0.00 0.05 0.02 0.00 0.06 0.19 0.00 7 6 -0.01 -0.15 -0.00 -0.04 0.01 0.00 0.01 -0.15 -0.00 8 1 -0.04 -0.07 0.00 0.07 -0.19 -0.00 -0.06 0.06 0.00 9 1 -0.21 -0.34 0.00 0.02 -0.06 -0.00 -0.16 -0.24 0.00 10 1 -0.00 -0.16 0.00 0.12 -0.00 0.00 0.00 -0.13 0.00 11 1 0.21 -0.34 -0.00 0.02 0.06 -0.00 0.16 -0.24 -0.00 12 1 0.04 -0.07 -0.00 0.07 0.19 -0.00 0.06 0.06 -0.00 13 6 -0.03 -0.02 -0.00 -0.01 0.03 -0.00 0.05 -0.03 0.00 14 6 0.09 -0.02 0.00 0.09 -0.09 0.00 -0.13 0.07 -0.00 15 6 -0.08 0.05 0.00 -0.13 0.19 0.00 0.13 -0.15 -0.00 16 6 0.09 0.03 0.00 0.08 -0.09 -0.00 -0.09 0.05 0.00 17 6 -0.16 -0.01 0.00 -0.19 0.05 -0.00 0.19 -0.04 0.00 18 6 0.07 0.01 0.00 0.11 -0.08 -0.00 -0.12 0.08 0.00 19 1 0.15 -0.13 -0.00 0.00 0.07 0.00 0.02 -0.08 -0.00 20 1 0.24 -0.03 -0.00 0.33 0.03 0.00 -0.29 -0.02 -0.00 21 1 0.02 -0.13 0.00 0.15 -0.02 -0.00 -0.11 0.06 -0.00 22 1 0.05 -0.16 -0.00 0.20 -0.31 0.00 -0.13 0.26 0.00 23 1 -0.15 0.00 -0.00 0.13 -0.08 0.00 0.08 0.03 0.00 24 6 0.03 -0.02 0.00 -0.01 -0.03 -0.00 -0.05 -0.03 -0.00 25 6 -0.07 0.01 -0.00 0.11 0.08 -0.00 0.12 0.08 0.00 26 6 0.16 -0.01 -0.00 -0.19 -0.05 0.00 -0.19 -0.04 0.00 27 6 -0.09 0.03 0.00 0.08 0.09 -0.00 0.09 0.05 -0.00 28 6 0.08 0.05 -0.00 -0.13 -0.19 -0.00 -0.13 -0.15 -0.00 29 6 -0.09 -0.02 -0.00 0.09 0.09 -0.00 0.13 0.07 -0.00 30 1 0.15 0.00 0.00 0.13 0.08 0.00 -0.08 0.03 -0.00 31 1 -0.05 -0.16 0.00 0.20 0.31 0.00 0.13 0.26 -0.00 32 1 -0.02 -0.13 -0.00 0.15 0.02 0.00 0.11 0.06 0.00 33 1 -0.24 -0.03 0.00 0.33 -0.03 0.00 0.29 -0.02 0.00 34 1 -0.15 -0.13 0.00 0.00 -0.07 0.00 -0.02 -0.08 0.00 82 83 84 E' E' A1' Frequencies -- 3209.7939 3209.7939 3210.0579 Red. masses -- 1.0885 1.0885 1.0885 Frc consts -- 6.6073 6.6073 6.6087 IR Inten -- 2.9438 2.9435 0.0000 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 0.04 0.02 -0.00 0.03 0.01 -0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.02 -0.00 6 6 0.00 -0.00 0.00 -0.04 0.02 0.00 -0.03 0.01 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 9 1 -0.00 0.00 0.00 0.45 -0.23 -0.00 0.32 -0.16 -0.00 10 1 -0.00 -0.01 0.00 -0.00 0.38 0.00 0.00 0.27 0.00 11 1 0.03 0.01 -0.00 -0.45 -0.23 0.00 -0.32 -0.16 0.00 12 1 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.03 0.02 -0.00 -0.02 -0.01 -0.00 0.03 0.02 0.00 16 6 -0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 17 6 -0.00 -0.04 -0.00 0.00 0.02 -0.00 -0.00 -0.03 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.02 0.45 0.00 -0.01 -0.23 -0.00 0.02 0.36 0.00 21 1 0.29 -0.17 -0.00 -0.16 0.09 -0.00 0.24 -0.14 0.00 22 1 -0.37 -0.24 -0.00 0.21 0.13 0.00 -0.30 -0.19 -0.00 23 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 24 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 26 6 -0.00 0.04 -0.00 -0.00 0.02 0.00 0.00 -0.03 0.00 27 6 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.02 0.01 -0.00 28 6 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 31 1 -0.36 0.23 -0.00 -0.23 0.15 -0.00 0.30 -0.19 0.00 32 1 0.28 0.16 -0.00 0.17 0.10 0.00 -0.24 -0.14 -0.00 33 1 0.02 -0.44 0.00 0.01 -0.26 0.00 -0.02 0.36 -0.00 34 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 85 86 87 A2' E' E' Frequencies -- 3215.3548 3215.5844 3215.5844 Red. masses -- 1.0923 1.0924 1.0924 Frc consts -- 6.6535 6.6552 6.6552 IR Inten -- 0.0000 4.3608 4.3616 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 0.03 0.02 -0.00 -0.04 -0.02 0.00 0.01 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 -0.02 -0.00 -0.04 0.02 0.00 0.01 -0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.36 0.19 0.00 0.50 -0.26 -0.00 -0.10 0.05 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 11 1 -0.36 -0.19 0.00 0.50 0.26 -0.00 -0.08 -0.04 0.00 12 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.03 -0.02 -0.00 -0.03 -0.02 -0.00 -0.03 -0.02 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 -0.04 -0.00 -0.00 -0.03 -0.00 -0.00 -0.04 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 20 1 0.02 0.41 0.00 0.02 0.37 0.00 0.02 0.44 0.00 21 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 22 1 0.34 0.22 0.00 0.32 0.21 0.00 0.36 0.23 0.00 23 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 0.04 -0.00 -0.00 0.02 -0.00 0.00 -0.05 0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 6 -0.03 0.02 -0.00 -0.01 0.01 -0.00 0.04 -0.03 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 31 1 0.34 -0.22 0.00 0.17 -0.11 0.00 -0.45 0.29 -0.00 32 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 33 1 0.02 -0.41 0.00 0.01 -0.18 0.00 -0.03 0.54 -0.00 34 1 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 88 89 90 E' E' A1' Frequencies -- 3233.2341 3233.2341 3233.3846 Red. masses -- 1.0983 1.0983 1.0984 Frc consts -- 6.7648 6.7648 6.7660 IR Inten -- 7.7682 7.7679 0.0000 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 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 5 6 -0.00 -0.06 0.00 0.00 -0.03 -0.00 0.00 -0.05 0.00 6 6 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 9 1 -0.21 0.10 0.00 -0.12 0.06 0.00 -0.17 0.09 0.00 10 1 0.00 0.61 0.00 -0.00 0.37 -0.00 0.00 0.51 0.00 11 1 0.20 0.10 -0.00 0.13 0.06 -0.00 0.17 0.09 -0.00 12 1 -0.01 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 6 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 16 6 0.05 -0.03 0.00 -0.03 0.02 0.00 -0.04 0.02 0.00 17 6 -0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 1 0.01 0.24 0.00 -0.01 -0.13 -0.00 -0.01 -0.19 -0.00 21 1 -0.55 0.32 -0.00 0.30 -0.17 0.00 0.44 -0.25 0.00 22 1 -0.20 -0.13 -0.00 0.11 0.07 0.00 0.16 0.11 0.00 23 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 27 6 0.00 0.00 -0.00 -0.06 -0.03 -0.00 0.04 0.02 0.00 28 6 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.01 -0.01 0.00 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 31 1 -0.01 0.00 -0.00 0.22 -0.15 0.00 -0.16 0.11 -0.00 32 1 -0.01 -0.01 -0.00 0.62 0.36 0.00 -0.44 -0.25 -0.00 33 1 0.00 -0.00 0.00 -0.02 0.27 -0.00 0.01 -0.19 0.00 34 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 91 92 93 E' E' A2' Frequencies -- 3473.1142 3473.1143 3473.3895 Red. masses -- 1.0941 1.0941 1.0928 Frc consts -- 7.7757 7.7757 7.7675 IR Inten -- 12.3619 12.3576 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.04 -0.02 -0.00 -0.02 0.01 0.00 0.03 -0.01 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.01 -0.00 8 1 0.46 0.20 -0.00 0.26 0.11 -0.00 -0.37 -0.16 0.00 9 1 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 12 1 -0.46 0.20 0.00 0.26 -0.11 -0.00 -0.37 0.16 0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.01 -0.04 -0.00 0.00 0.03 0.00 -0.00 -0.04 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.03 -0.02 -0.00 19 1 -0.00 -0.00 0.00 0.46 0.34 0.00 0.33 0.24 0.00 20 1 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 1 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 23 1 0.06 0.49 0.00 -0.03 -0.29 -0.00 0.05 0.40 0.00 24 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.04 0.03 -0.00 -0.03 0.02 -0.00 26 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 0.01 -0.04 0.00 0.00 -0.03 0.00 -0.00 0.04 -0.00 30 1 -0.06 0.49 -0.00 -0.03 0.29 -0.00 0.05 -0.40 0.00 31 1 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 34 1 0.00 -0.00 -0.00 0.46 -0.34 0.00 0.33 -0.24 0.00 94 95 96 A1' E' E' Frequencies -- 3598.0435 3598.5796 3598.5796 Red. masses -- 1.0695 1.0688 1.0688 Frc consts -- 8.1578 8.1544 8.1544 IR Inten -- 0.0000 7.8847 7.8868 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 -0.03 0.01 0.00 0.03 -0.01 -0.00 -0.02 0.01 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.03 0.01 -0.00 0.03 0.01 0.00 0.02 0.01 0.00 8 1 -0.37 -0.18 0.00 -0.45 -0.22 0.00 -0.26 -0.12 0.00 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 12 1 0.37 -0.18 -0.00 -0.45 0.22 0.00 0.26 -0.12 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.01 -0.03 -0.00 0.01 0.04 -0.00 -0.00 -0.02 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.03 -0.03 0.00 19 1 -0.34 -0.23 -0.00 -0.00 -0.00 0.00 0.48 0.32 0.00 20 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 23 1 0.03 0.41 0.00 -0.04 -0.50 -0.00 0.02 0.29 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.02 0.02 -0.00 0.00 0.00 -0.00 0.03 -0.03 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.01 -0.03 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 30 1 -0.03 0.41 -0.00 -0.04 0.50 -0.00 -0.02 0.29 -0.00 31 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 34 1 0.34 -0.23 0.00 -0.00 0.00 0.00 -0.48 0.32 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 243.11738 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4866.809052 4866.809052 9733.618103 X -0.059471 0.998230 0.000000 Y 0.998230 0.059471 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01780 0.01780 0.00890 Rotational constants (GHZ): 0.37083 0.37083 0.18541 5 imaginary frequencies ignored. Zero-point vibrational energy 730361.9 (Joules/Mol) 174.56067 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.45 79.76 275.57 305.27 305.27 (Kelvin) 366.49 366.49 407.43 407.43 485.84 560.96 644.55 644.55 715.44 715.44 850.05 883.81 883.81 884.60 917.21 930.34 930.34 981.85 1017.37 1034.65 1034.65 1109.47 1109.47 1190.95 1252.07 1252.07 1261.92 1261.92 1340.60 1354.86 1384.70 1384.70 1424.31 1424.31 1465.19 1471.22 1471.22 1474.85 1517.40 1517.40 1546.92 1568.26 1590.61 1590.61 1653.48 1679.29 1679.29 1727.31 1754.73 1754.73 1771.26 1831.70 1831.70 1930.30 1930.30 1937.67 1953.51 2050.68 2050.68 2116.45 2138.33 2138.33 2204.74 2204.74 2303.27 2321.40 2363.75 2363.75 2367.17 2367.17 2386.87 4618.18 4618.18 4618.56 4626.18 4626.51 4626.51 4651.90 4651.90 4652.12 4997.04 4997.04 4997.43 5176.78 5177.55 5177.55 Zero-point correction= 0.278180 (Hartree/Particle) Thermal correction to Energy= 0.290612 Thermal correction to Enthalpy= 0.291556 Thermal correction to Gibbs Free Energy= 0.240511 Sum of electronic and zero-point Energies= -732.422284 Sum of electronic and thermal Energies= -732.409852 Sum of electronic and thermal Enthalpies= -732.408907 Sum of electronic and thermal Free Energies= -732.459953 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 182.362 53.875 107.435 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.366 Rotational 0.889 2.981 30.239 Vibrational 180.584 47.913 34.830 Vibration 1 0.595 1.979 5.035 Vibration 2 0.596 1.975 4.613 Vibration 3 0.634 1.852 2.213 Vibration 4 0.643 1.822 2.025 Vibration 5 0.643 1.822 2.025 Vibration 6 0.665 1.755 1.698 Vibration 7 0.665 1.755 1.698 Vibration 8 0.682 1.705 1.514 Vibration 9 0.682 1.705 1.514 Vibration 10 0.718 1.600 1.223 Vibration 11 0.758 1.492 1.001 Vibration 12 0.807 1.365 0.802 Vibration 13 0.807 1.365 0.802 Vibration 14 0.853 1.256 0.665 Vibration 15 0.853 1.256 0.665 Vibration 16 0.948 1.051 0.466 Vibration 17 0.974 1.002 0.426 Vibration 18 0.974 1.002 0.426 Vibration 19 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.236008-110 -110.627073 -254.728248 Total V=0 0.212225D+18 17.326796 39.896423 Vib (Bot) 0.174853-124 -124.757326 -287.264360 Vib (Bot) 1 0.461708D+01 0.664367 1.529762 Vib (Bot) 2 0.372702D+01 0.571362 1.315609 Vib (Bot) 3 0.104438D+01 0.018858 0.043422 Vib (Bot) 4 0.935299D+00 -0.029049 -0.066888 Vib (Bot) 5 0.935289D+00 -0.029054 -0.066900 Vib (Bot) 6 0.764478D+00 -0.116635 -0.268562 Vib (Bot) 7 0.764477D+00 -0.116636 -0.268564 Vib (Bot) 8 0.677790D+00 -0.168905 -0.388917 Vib (Bot) 9 0.677790D+00 -0.168905 -0.388917 Vib (Bot) 10 0.550692D+00 -0.259091 -0.596580 Vib (Bot) 11 0.460502D+00 -0.336768 -0.775437 Vib (Bot) 12 0.383419D+00 -0.416327 -0.958627 Vib (Bot) 13 0.383419D+00 -0.416327 -0.958627 Vib (Bot) 14 0.331325D+00 -0.479745 -1.104655 Vib (Bot) 15 0.331325D+00 -0.479745 -1.104655 Vib (Bot) 16 0.255121D+00 -0.593253 -1.366016 Vib (Bot) 17 0.239507D+00 -0.620682 -1.429174 Vib (Bot) 18 0.239507D+00 -0.620682 -1.429174 Vib (Bot) 19 0.239154D+00 -0.621322 -1.430647 Vib (V=0) 0.157233D+04 3.196543 7.360311 Vib (V=0) 1 0.514407D+01 0.711307 1.637845 Vib (V=0) 2 0.426041D+01 0.629451 1.449365 Vib (V=0) 3 0.165790D+01 0.219558 0.505550 Vib (V=0) 4 0.156056D+01 0.193280 0.445044 Vib (V=0) 5 0.156055D+01 0.193278 0.445038 Vib (V=0) 6 0.141347D+01 0.150287 0.346048 Vib (V=0) 7 0.141347D+01 0.150286 0.346047 Vib (V=0) 8 0.134226D+01 0.127836 0.294354 Vib (V=0) 9 0.134226D+01 0.127836 0.294354 Vib (V=0) 10 0.124382D+01 0.094756 0.218184 Vib (V=0) 11 0.117975D+01 0.071791 0.165304 Vib (V=0) 12 0.113009D+01 0.053112 0.122295 Vib (V=0) 13 0.113009D+01 0.053112 0.122295 Vib (V=0) 14 0.109981D+01 0.041319 0.095141 Vib (V=0) 15 0.109981D+01 0.041319 0.095141 Vib (V=0) 16 0.106133D+01 0.025849 0.059519 Vib (V=0) 17 0.105440D+01 0.023007 0.052975 Vib (V=0) 18 0.105440D+01 0.023007 0.052975 Vib (V=0) 19 0.105425D+01 0.022944 0.052831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.148997D+09 8.173178 18.819438 Rotational 0.905891D+06 5.957076 13.716674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 0.000000000 2 6 -0.000000000 0.000000000 -0.000243172 3 6 0.000151332 -0.000000000 0.000274774 4 6 -0.000035562 -0.000000000 -0.000046271 5 6 -0.000000000 0.000000000 -0.000089598 6 6 0.000035562 -0.000000000 -0.000046271 7 6 -0.000151332 -0.000000000 0.000274774 8 1 0.000055204 0.000000000 -0.000084764 9 1 -0.000001260 0.000000000 0.000005736 10 1 0.000000000 -0.000000000 0.000020212 11 1 0.000001260 0.000000000 0.000005736 12 1 -0.000055204 0.000000000 -0.000084764 13 6 -0.000210593 0.000000000 0.000121586 14 6 0.000313627 0.000000000 -0.000006329 15 6 -0.000057852 -0.000000000 -0.000007662 16 6 -0.000077594 0.000000000 0.000044799 17 6 -0.000022291 0.000000000 0.000053933 18 6 0.000162295 0.000000000 -0.000268444 19 1 -0.000045806 -0.000000000 0.000090190 20 1 0.000004338 -0.000000000 -0.000003959 21 1 0.000017504 -0.000000000 -0.000010106 22 1 0.000005598 0.000000000 -0.000001777 23 1 -0.000101010 0.000000000 -0.000005426 24 6 0.000210593 -0.000000000 0.000121586 25 6 -0.000162295 0.000000000 -0.000268444 26 6 0.000022291 0.000000000 0.000053933 27 6 0.000077594 -0.000000000 0.000044799 28 6 0.000057852 -0.000000000 -0.000007662 29 6 -0.000313627 -0.000000000 -0.000006329 30 1 0.000101010 0.000000000 -0.000005426 31 1 -0.000005598 0.000000000 -0.000001777 32 1 -0.000017504 0.000000000 -0.000010106 33 1 -0.000004338 -0.000000000 -0.000003959 34 1 0.000045806 -0.000000000 0.000090190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313627 RMS 0.000092628 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117983 RMS 0.000038215 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 --- -0.26221 -0.10541 -0.10541 -0.00216 -0.00216 Eigenvalues --- 0.00232 0.00641 0.00881 0.01111 0.01111 Eigenvalues --- 0.01628 0.01628 0.01666 0.02053 0.02088 Eigenvalues --- 0.02122 0.02122 0.02224 0.02224 0.02244 Eigenvalues --- 0.02312 0.02312 0.02436 0.02436 0.02466 Eigenvalues --- 0.02703 0.02703 0.02833 0.02833 0.02840 Eigenvalues --- 0.02886 0.05915 0.08313 0.08313 0.11243 Eigenvalues --- 0.11247 0.11247 0.12204 0.12204 0.12321 Eigenvalues --- 0.12725 0.12725 0.12841 0.12973 0.12991 Eigenvalues --- 0.12991 0.13636 0.14801 0.14802 0.16706 Eigenvalues --- 0.16706 0.18566 0.18746 0.19387 0.19387 Eigenvalues --- 0.19540 0.19645 0.19646 0.20085 0.20085 Eigenvalues --- 0.25994 0.27068 0.27069 0.33237 0.33237 Eigenvalues --- 0.33528 0.36376 0.36384 0.36384 0.36501 Eigenvalues --- 0.36501 0.36547 0.36782 0.36782 0.36809 Eigenvalues --- 0.38686 0.39550 0.39550 0.39839 0.41027 Eigenvalues --- 0.41027 0.42742 0.42742 0.42753 0.46683 Eigenvalues --- 0.46877 0.46878 0.47586 0.47586 0.47974 Eigenvalues --- 0.51438 0.51729 0.51729 0.83451 3.49295 Eigenvalues --- 3.49297 Eigenvalue 1 is -2.62D-01 should be greater than 0.000000 Eigenvector: D2 D9 D7 D10 D1 1 0.27689 0.27689 0.27689 0.27689 0.27689 D8 D4 D11 D5 D12 1 0.27689 0.27689 0.27689 0.27689 0.27689 Eigenvalue 2 is -1.05D-01 should be greater than 0.000000 Eigenvector: D1 D3 D2 D4 D11 1 -0.36382 -0.36382 -0.35401 -0.35401 0.25777 D9 D6 D8 D44 D64 1 0.25777 0.21714 0.21714 0.16206 0.16148 Eigenvalue 3 is -1.05D-01 should be greater than 0.000000 Eigenvector: D7 D5 D12 D10 D8 1 -0.35321 -0.35321 0.33542 0.33542 -0.29474 D6 D11 D9 D20 D68 1 -0.29474 0.25996 0.25996 0.14774 0.14430 Eigenvalue 4 is -2.16D-03 should be greater than 0.000000 Eigenvector: D38 D42 D40 D44 D14 1 0.30850 -0.29896 0.25912 -0.24958 0.22742 D37 D41 D18 D16 D39 1 0.21985 -0.21625 -0.19582 0.19301 0.17047 Eigenvalue 5 is -2.16D-03 should be greater than 0.000000 Eigenvector: D66 D62 D68 D18 D64 1 -0.30391 0.29117 -0.25553 -0.24317 0.24280 D65 D14 D61 D20 D16 1 -0.21601 0.21391 0.21120 -0.20601 0.17676 Angle between quadratic step and forces= 21.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021506 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.60D-09 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90536 -0.00001 0.00000 -0.00003 -0.00003 2.90533 R2 2.90536 -0.00001 0.00000 -0.00003 -0.00003 2.90533 R3 2.90536 -0.00001 0.00000 -0.00003 -0.00003 2.90533 R4 2.71791 0.00012 0.00000 0.00043 0.00043 2.71834 R5 2.71791 0.00012 0.00000 0.00043 0.00043 2.71834 R6 2.62251 -0.00008 0.00000 -0.00024 -0.00024 2.62227 R7 1.99736 -0.00002 0.00000 -0.00010 -0.00010 1.99726 R8 2.62503 -0.00002 0.00000 -0.00006 -0.00006 2.62498 R9 2.05119 0.00000 0.00000 0.00001 0.00001 2.05120 R10 2.62503 -0.00002 0.00000 -0.00006 -0.00006 2.62498 R11 2.05103 0.00002 0.00000 0.00006 0.00006 2.05109 R12 2.62251 -0.00008 0.00000 -0.00024 -0.00024 2.62227 R13 2.05119 0.00000 0.00000 0.00001 0.00001 2.05120 R14 1.99736 -0.00002 0.00000 -0.00010 -0.00010 1.99726 R15 2.71791 0.00012 0.00000 0.00043 0.00043 2.71834 R16 2.71791 0.00012 0.00000 0.00043 0.00043 2.71834 R17 2.62251 -0.00008 0.00000 -0.00024 -0.00024 2.62227 R18 1.99736 -0.00002 0.00000 -0.00010 -0.00010 1.99726 R19 2.62503 -0.00002 0.00000 -0.00006 -0.00006 2.62498 R20 2.05119 0.00000 0.00000 0.00001 0.00001 2.05120 R21 2.62503 -0.00002 0.00000 -0.00006 -0.00006 2.62498 R22 2.05103 0.00002 0.00000 0.00006 0.00006 2.05109 R23 2.62251 -0.00008 0.00000 -0.00024 -0.00024 2.62227 R24 2.05119 0.00000 0.00000 0.00001 0.00001 2.05120 R25 1.99736 -0.00002 0.00000 -0.00010 -0.00010 1.99726 R26 2.71791 0.00012 0.00000 0.00043 0.00043 2.71834 R27 2.71791 0.00012 0.00000 0.00043 0.00043 2.71834 R28 2.62251 -0.00008 0.00000 -0.00024 -0.00024 2.62227 R29 1.99736 -0.00002 0.00000 -0.00010 -0.00010 1.99726 R30 2.62503 -0.00002 0.00000 -0.00006 -0.00006 2.62498 R31 2.05119 0.00000 0.00000 0.00001 0.00001 2.05120 R32 2.62503 -0.00002 0.00000 -0.00006 -0.00006 2.62498 R33 2.05103 0.00002 0.00000 0.00006 0.00006 2.05109 R34 2.62251 -0.00008 0.00000 -0.00024 -0.00024 2.62227 R35 2.05119 0.00000 0.00000 0.00001 0.00001 2.05120 R36 1.99736 -0.00002 0.00000 -0.00010 -0.00010 1.99726 A1 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.19539 0.00002 0.00000 0.00012 0.00012 2.19551 A5 2.19539 0.00002 0.00000 0.00012 0.00012 2.19551 A6 1.89241 -0.00004 0.00000 -0.00024 -0.00024 1.89217 A7 2.20412 -0.00000 0.00000 0.00010 0.00010 2.20422 A8 2.15683 -0.00010 0.00000 -0.00082 -0.00082 2.15601 A9 1.92223 0.00010 0.00000 0.00073 0.00073 1.92296 A10 2.11946 -0.00001 0.00000 -0.00008 -0.00008 2.11938 A11 2.05835 0.00001 0.00000 0.00010 0.00010 2.05845 A12 2.10537 -0.00000 0.00000 -0.00002 -0.00002 2.10535 A13 2.02679 0.00005 0.00000 0.00020 0.00020 2.02699 A14 2.12820 -0.00002 0.00000 -0.00010 -0.00010 2.12810 A15 2.12820 -0.00002 0.00000 -0.00010 -0.00010 2.12810 A16 2.11946 -0.00001 0.00000 -0.00008 -0.00008 2.11938 A17 2.10537 -0.00000 0.00000 -0.00002 -0.00002 2.10535 A18 2.05835 0.00001 0.00000 0.00010 0.00010 2.05845 A19 2.20412 -0.00000 0.00000 0.00010 0.00010 2.20422 A20 2.15683 -0.00010 0.00000 -0.00082 -0.00082 2.15601 A21 1.92223 0.00010 0.00000 0.00073 0.00073 1.92296 A22 2.19539 0.00002 0.00000 0.00012 0.00012 2.19551 A23 2.19539 0.00002 0.00000 0.00012 0.00012 2.19551 A24 1.89241 -0.00004 0.00000 -0.00024 -0.00024 1.89217 A25 2.20412 -0.00000 0.00000 0.00010 0.00010 2.20422 A26 2.15683 -0.00010 0.00000 -0.00082 -0.00082 2.15601 A27 1.92223 0.00010 0.00000 0.00073 0.00073 1.92296 A28 2.11946 -0.00001 0.00000 -0.00008 -0.00008 2.11938 A29 2.05835 0.00001 0.00000 0.00010 0.00010 2.05845 A30 2.10537 -0.00000 0.00000 -0.00002 -0.00002 2.10535 A31 2.02679 0.00005 0.00000 0.00020 0.00020 2.02699 A32 2.12820 -0.00002 0.00000 -0.00010 -0.00010 2.12810 A33 2.12820 -0.00002 0.00000 -0.00010 -0.00010 2.12810 A34 2.11946 -0.00001 0.00000 -0.00008 -0.00008 2.11938 A35 2.10537 -0.00000 0.00000 -0.00002 -0.00002 2.10535 A36 2.05835 0.00001 0.00000 0.00010 0.00010 2.05845 A37 2.20412 -0.00000 0.00000 0.00010 0.00010 2.20422 A38 2.15683 -0.00010 0.00000 -0.00082 -0.00082 2.15601 A39 1.92223 0.00010 0.00000 0.00073 0.00073 1.92296 A40 2.19539 0.00002 0.00000 0.00012 0.00012 2.19551 A41 2.19539 0.00002 0.00000 0.00012 0.00012 2.19551 A42 1.89241 -0.00004 0.00000 -0.00024 -0.00024 1.89217 A43 2.20412 -0.00000 0.00000 0.00010 0.00010 2.20422 A44 2.15683 -0.00010 0.00000 -0.00082 -0.00082 2.15601 A45 1.92223 0.00010 0.00000 0.00073 0.00073 1.92296 A46 2.11946 -0.00001 0.00000 -0.00008 -0.00008 2.11938 A47 2.05835 0.00001 0.00000 0.00010 0.00010 2.05845 A48 2.10537 -0.00000 0.00000 -0.00002 -0.00002 2.10535 A49 2.02679 0.00005 0.00000 0.00020 0.00020 2.02699 A50 2.12820 -0.00002 0.00000 -0.00010 -0.00010 2.12810 A51 2.12820 -0.00002 0.00000 -0.00010 -0.00010 2.12810 A52 2.11946 -0.00001 0.00000 -0.00008 -0.00008 2.11938 A53 2.10537 -0.00000 0.00000 -0.00002 -0.00002 2.10535 A54 2.05835 0.00001 0.00000 0.00010 0.00010 2.05845 A55 2.20412 -0.00000 0.00000 0.00010 0.00010 2.20422 A56 2.15683 -0.00010 0.00000 -0.00082 -0.00082 2.15601 A57 1.92223 0.00010 0.00000 0.00073 0.00073 1.92296 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D62 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-7.236682D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5375 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5375 -DE/DX = 0.0 ! ! R3 R(1,24) 1.5375 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4383 -DE/DX = 0.0001 ! ! R5 R(2,7) 1.4383 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3878 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.057 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3891 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3891 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0854 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3878 -DE/DX = -0.0001 ! ! R13 R(6,9) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,8) 1.057 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4383 -DE/DX = 0.0001 ! ! R16 R(13,18) 1.4383 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.3878 -DE/DX = -0.0001 ! ! R18 R(14,23) 1.057 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3891 -DE/DX = 0.0 ! ! R20 R(15,22) 1.0854 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R22 R(16,21) 1.0854 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3878 -DE/DX = -0.0001 ! ! R24 R(17,20) 1.0854 -DE/DX = 0.0 ! ! R25 R(18,19) 1.057 -DE/DX = 0.0 ! ! R26 R(24,25) 1.4383 -DE/DX = 0.0001 ! ! R27 R(24,29) 1.4383 -DE/DX = 0.0001 ! ! R28 R(25,26) 1.3878 -DE/DX = -0.0001 ! ! R29 R(25,34) 1.057 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3891 -DE/DX = 0.0 ! ! R31 R(26,33) 1.0854 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3891 -DE/DX = 0.0 ! ! R33 R(27,32) 1.0854 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3878 -DE/DX = -0.0001 ! ! R35 R(28,31) 1.0854 -DE/DX = 0.0 ! ! R36 R(29,30) 1.057 -DE/DX = 0.0 ! ! A1 A(2,1,13) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,24) 120.0 -DE/DX = 0.0 ! ! A3 A(13,1,24) 120.0 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.7864 -DE/DX = 0.0 ! ! A5 A(1,2,7) 125.7864 -DE/DX = 0.0 ! ! A6 A(3,2,7) 108.4273 -DE/DX = 0.0 ! ! A7 A(2,3,4) 126.287 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.5773 -DE/DX = -0.0001 ! ! A9 A(4,3,12) 110.1357 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 121.4361 -DE/DX = 0.0 ! ! A11 A(3,4,11) 117.935 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6289 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.1266 -DE/DX = 0.0 ! ! A14 A(4,5,10) 121.9367 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.9367 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.4361 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.6289 -DE/DX = 0.0 ! ! A18 A(7,6,9) 117.935 -DE/DX = 0.0 ! ! A19 A(2,7,6) 126.287 -DE/DX = 0.0 ! ! A20 A(2,7,8) 123.5773 -DE/DX = -0.0001 ! ! A21 A(6,7,8) 110.1357 -DE/DX = 0.0001 ! ! A22 A(1,13,14) 125.7864 -DE/DX = 0.0 ! ! A23 A(1,13,18) 125.7864 -DE/DX = 0.0 ! ! A24 A(14,13,18) 108.4273 -DE/DX = 0.0 ! ! A25 A(13,14,15) 126.287 -DE/DX = 0.0 ! ! A26 A(13,14,23) 123.5773 -DE/DX = -0.0001 ! ! A27 A(15,14,23) 110.1357 -DE/DX = 0.0001 ! ! A28 A(14,15,16) 121.4361 -DE/DX = 0.0 ! ! A29 A(14,15,22) 117.935 -DE/DX = 0.0 ! ! A30 A(16,15,22) 120.6289 -DE/DX = 0.0 ! ! A31 A(15,16,17) 116.1266 -DE/DX = 0.0 ! ! A32 A(15,16,21) 121.9367 -DE/DX = 0.0 ! ! A33 A(17,16,21) 121.9367 -DE/DX = 0.0 ! ! A34 A(16,17,18) 121.4361 -DE/DX = 0.0 ! ! A35 A(16,17,20) 120.6289 -DE/DX = 0.0 ! ! A36 A(18,17,20) 117.935 -DE/DX = 0.0 ! ! A37 A(13,18,17) 126.287 -DE/DX = 0.0 ! ! A38 A(13,18,19) 123.5773 -DE/DX = -0.0001 ! ! A39 A(17,18,19) 110.1357 -DE/DX = 0.0001 ! ! A40 A(1,24,25) 125.7864 -DE/DX = 0.0 ! ! A41 A(1,24,29) 125.7864 -DE/DX = 0.0 ! ! A42 A(25,24,29) 108.4273 -DE/DX = 0.0 ! ! A43 A(24,25,26) 126.287 -DE/DX = 0.0 ! ! A44 A(24,25,34) 123.5773 -DE/DX = -0.0001 ! ! A45 A(26,25,34) 110.1357 -DE/DX = 0.0001 ! ! A46 A(25,26,27) 121.4361 -DE/DX = 0.0 ! ! A47 A(25,26,33) 117.935 -DE/DX = 0.0 ! ! A48 A(27,26,33) 120.6289 -DE/DX = 0.0 ! ! A49 A(26,27,28) 116.1266 -DE/DX = 0.0 ! ! A50 A(26,27,32) 121.9367 -DE/DX = 0.0 ! ! A51 A(28,27,32) 121.9367 -DE/DX = 0.0 ! ! A52 A(27,28,29) 121.4361 -DE/DX = 0.0 ! ! A53 A(27,28,31) 120.6289 -DE/DX = 0.0 ! ! A54 A(29,28,31) 117.935 -DE/DX = 0.0 ! ! A55 A(24,29,28) 126.287 -DE/DX = 0.0 ! ! A56 A(24,29,30) 123.5773 -DE/DX = -0.0001 ! ! A57 A(28,29,30) 110.1357 -DE/DX = 0.0001 ! ! D1 D(13,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,13,18) 180.0 -DE/DX = 0.0 ! ! D7 D(24,1,13,14) 180.0 -DE/DX = 0.0 ! ! D8 D(24,1,13,18) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,24,25) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,24,29) 0.0 -DE/DX = 0.0 ! ! D11 D(13,1,24,25) 0.0 -DE/DX = 0.0 ! ! D12 D(13,1,24,29) 180.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 180.0 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 180.0 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) 180.0 -DE/DX = 0.0 ! ! D38 D(1,13,14,23) 0.0 -DE/DX = 0.0 ! ! D39 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D40 D(18,13,14,23) 180.0 -DE/DX = 0.0 ! ! D41 D(1,13,18,17) 180.0 -DE/DX = 0.0 ! ! D42 D(1,13,18,19) 0.0 -DE/DX = 0.0 ! ! D43 D(14,13,18,17) 0.0 -DE/DX = 0.0 ! ! D44 D(14,13,18,19) 180.0 -DE/DX = 0.0 ! ! D45 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D46 D(13,14,15,22) 180.0 -DE/DX = 0.0 ! ! D47 D(23,14,15,16) 180.0 -DE/DX = 0.0 ! ! D48 D(23,14,15,22) 0.0 -DE/DX = 0.0 ! ! D49 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,21) 180.0 -DE/DX = 0.0 ! ! D51 D(22,15,16,17) 180.0 -DE/DX = 0.0 ! ! D52 D(22,15,16,21) 0.0 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,20) 180.0 -DE/DX = 0.0 ! ! D55 D(21,16,17,18) 180.0 -DE/DX = 0.0 ! ! D56 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D57 D(16,17,18,13) 0.0 -DE/DX = 0.0 ! ! D58 D(16,17,18,19) 180.0 -DE/DX = 0.0 ! ! D59 D(20,17,18,13) 180.0 -DE/DX = 0.0 ! ! D60 D(20,17,18,19) 0.0 -DE/DX = 0.0 ! ! D61 D(1,24,25,26) 180.0 -DE/DX = 0.0 ! ! D62 D(1,24,25,34) 0.0 -DE/DX = 0.0 ! ! D63 D(29,24,25,26) 0.0 -DE/DX = 0.0 ! ! D64 D(29,24,25,34) 180.0 -DE/DX = 0.0 ! ! D65 D(1,24,29,28) 180.0 -DE/DX = 0.0 ! ! D66 D(1,24,29,30) 0.0 -DE/DX = 0.0 ! ! D67 D(25,24,29,28) 0.0 -DE/DX = 0.0 ! ! D68 D(25,24,29,30) 180.0 -DE/DX = 0.0 ! ! D69 D(24,25,26,27) 0.0 -DE/DX = 0.0 ! ! D70 D(24,25,26,33) 180.0 -DE/DX = 0.0 ! ! D71 D(34,25,26,27) 180.0 -DE/DX = 0.0 ! ! D72 D(34,25,26,33) 0.0 -DE/DX = 0.0 ! ! D73 D(25,26,27,28) 0.0 -DE/DX = 0.0 ! ! D74 D(25,26,27,32) 180.0 -DE/DX = 0.0 ! ! D75 D(33,26,27,28) 180.0 -DE/DX = 0.0 ! ! D76 D(33,26,27,32) 0.0 -DE/DX = 0.0 ! ! D77 D(26,27,28,29) 0.0 -DE/DX = 0.0 ! ! D78 D(26,27,28,31) 180.0 -DE/DX = 0.0 ! ! D79 D(32,27,28,29) 180.0 -DE/DX = 0.0 ! ! D80 D(32,27,28,31) 0.0 -DE/DX = 0.0 ! ! D81 D(27,28,29,24) 0.0 -DE/DX = 0.0 ! ! D82 D(27,28,29,30) 180.0 -DE/DX = 0.0 ! ! D83 D(31,28,29,24) 180.0 -DE/DX = 0.0 ! ! D84 D(31,28,29,30) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+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 0.242093D+03 0.358745D+02 0.399158D+02 aniso 0.274238D+03 0.406379D+02 0.452157D+02 xx 0.333505D+03 0.494204D+02 0.549876D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.592680D+02 0.878261D+01 0.977197D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.333507D+03 0.494206D+02 0.549878D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C19H15(1+)\BESSELMAN\10-Apr- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C19H15(+1) planar trityl\\1,1\C,0.,0.,0.\C,0.,0.,1.5374502603\ C,1.1667176695,0.,2.3784916138\C,1.1788428563,0.,3.7662110049\C,0.,0., 4.5010245304\C,-1.1788428563,0.,3.7662110049\C,-1.1667176695,0.,2.3784 916138\H,-2.155855044,0.,2.0059832173\H,-2.1422175617,0.,4.2663117359\ H,0.,0.,5.5863806542\H,2.1422175617,0.,4.2663117359\H,2.155855044,0.,2 .0059832173\C,1.3314709825,0.,-0.7687251302\C,2.6431929949,0.,-0.17883 86661\C,3.8510558344,0.,-0.8621976418\C,3.8980015864,0.,-2.2505122652\ C,2.6722129781,0.,-2.9040133631\C,1.4764753255,0.,-2.1996529477\H,0.65 93049038,0.,-2.8700168436\H,2.6236255629,0.,-3.9883706968\H,4.83794756 17,0.,-2.7931903271\H,4.7658431246,0.,-0.2779410391\H,2.8151599477,0., 0.8640336263\C,-1.3314709825,0.,-0.7687251302\C,-1.4764753255,0.,-2.19 96529477\C,-2.6722129781,0.,-2.9040133631\C,-3.8980015864,0.,-2.250512 2652\C,-3.8510558344,0.,-0.8621976418\C,-2.6431929949,0.,-0.1788386661 \H,-2.8151599477,0.,0.8640336263\H,-4.7658431246,0.,-0.2779410391\H,-4 .8379475617,0.,-2.7931903271\H,-2.6236255629,0.,-3.9883706968\H,-0.659 3049038,0.,-2.8700168436\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-732 .7004637\RMSD=2.559e-09\RMSF=9.263e-05\ZeroPoint=0.2781801\Thermal=0.2 906121\ETot=-732.4098516\HTot=-732.4089074\GTot=-732.4599532\Dipole=0. 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46,-0.7830802,0.,0.263923,0.,-0.0952816,0.,-0.0812934,0.,0.240201,0.23 80351,0.,-0.0929546,0.,-0.0515953,0.,-0.824669,0.,0.3940059,0.0957513, 0.,-0.0641085,0.,0.1010383,0.,-0.0668808,0.,0.029362,0.0643773,0.,-0.0 26485,0.,0.1247295,0.,0.0174516,0.,-0.0398412,0.0223043,0.,0.0407858,0 .,0.1147619,0.,0.0407836,0.,0.0693982,-0.0098751,0.,-0.025419,0.,0.124 7295,0.,-0.0693549,0.,0.0344119,0.1026789,0.,-0.0628778,0.,0.1010374,0 .,-0.0601132,0.,0.022446,-1.4895455,0.,-0.8014269,0.,-0.0051862,0.,-0. 8014471,0.,-0.5641355,0.238035,0.,0.0929546,0.,-0.0515953,0.,0.824669, 0.,0.3940059,-0.7830802,0.,-0.263923,0.,-0.0952816,0.,0.0812934,0.,0.2 40201,0.3437948,0.,0.1311003,0.,0.0131126,0.,0.1310941,0.,0.1924246,-0 .0947026,0.,-0.3161466,0.,-0.0952806,0.,-0.6613543,0.,-0.4481902,0.752 3612,0.,0.5277282,0.,-0.0515951,0.,-0.2039834,0.,-0.1203167,0.1026788, 0.,0.0628778,0.,0.1010374,0.,0.0601132,0.,0.022446,-0.0098751,0.,0.025 419,0.,0.1247295,0.,0.069355,0.,0.0344119,0.0223043,0.,-0.0407858,0.,0 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TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 32 minutes 45.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 44.3 seconds. File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 10 11:00:22 2020.