Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/473913/Gau-2810.inp" -scrdir="/scratch/webmo-13362/473913/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2811. 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) perpendicular trityl D3h ----------------------------------- 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 1.46399 B2 1.40693 B3 1.39397 B4 1.39467 B5 1.39467 B6 1.39397 B7 1.08499 B8 1.08585 B9 1.0851 B10 1.08585 B11 1.08499 B12 1.46399 B13 1.40693 B14 1.39397 B15 1.39467 B16 1.39467 B17 1.39397 B18 1.08499 B19 1.08585 B20 1.0851 B21 1.08585 B22 1.08499 B23 1.46399 B24 1.40693 B25 1.39397 B26 1.39467 B27 1.39467 B28 1.39397 B29 1.08499 B30 1.08585 B31 1.0851 B32 1.08585 B33 1.08499 A1 119.63655 A2 118.974 A3 120.74961 A4 119.82589 A5 120.74961 A6 120.08369 A7 120.42592 A8 120.08706 A9 118.82447 A10 120.94232 A11 120. A12 119.63655 A13 118.974 A14 120.74961 A15 119.82589 A16 120.74961 A17 120.08369 A18 120.42592 A19 120.08706 A20 118.82447 A21 120.94232 A22 120. A23 119.63655 A24 118.974 A25 120.74961 A26 119.82589 A27 120.74961 A28 120.08369 A29 120.42592 A30 120.08706 A31 118.82447 A32 120.94232 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 -180. D9 -180. D10 -90. D11 90. D12 180. D13 0. D14 0. D15 0. D16 -180. D17 -180. D18 180. D19 180. D20 180. D21 90. D22 -90. 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) 1.464 estimate D2E/DX2 ! ! R2 R(1,13) 1.464 estimate D2E/DX2 ! ! R3 R(1,24) 1.464 estimate D2E/DX2 ! ! R4 R(2,3) 1.4069 estimate D2E/DX2 ! ! R5 R(2,7) 1.4069 estimate D2E/DX2 ! ! R6 R(3,4) 1.394 estimate D2E/DX2 ! ! R7 R(3,12) 1.085 estimate D2E/DX2 ! ! R8 R(4,5) 1.3947 estimate D2E/DX2 ! ! R9 R(4,11) 1.0859 estimate D2E/DX2 ! ! R10 R(5,6) 1.3947 estimate D2E/DX2 ! ! R11 R(5,10) 1.0851 estimate D2E/DX2 ! ! R12 R(6,7) 1.394 estimate D2E/DX2 ! ! R13 R(6,9) 1.0859 estimate D2E/DX2 ! ! R14 R(7,8) 1.085 estimate D2E/DX2 ! ! R15 R(13,14) 1.4069 estimate D2E/DX2 ! ! R16 R(13,18) 1.4069 estimate D2E/DX2 ! ! R17 R(14,15) 1.394 estimate D2E/DX2 ! ! R18 R(14,23) 1.085 estimate D2E/DX2 ! ! R19 R(15,16) 1.3947 estimate D2E/DX2 ! ! R20 R(15,22) 1.0859 estimate D2E/DX2 ! ! R21 R(16,17) 1.3947 estimate D2E/DX2 ! ! R22 R(16,21) 1.0851 estimate D2E/DX2 ! ! R23 R(17,18) 1.394 estimate D2E/DX2 ! ! R24 R(17,20) 1.0859 estimate D2E/DX2 ! ! R25 R(18,19) 1.085 estimate D2E/DX2 ! ! R26 R(24,25) 1.4069 estimate D2E/DX2 ! ! R27 R(24,29) 1.4069 estimate D2E/DX2 ! ! R28 R(25,26) 1.394 estimate D2E/DX2 ! ! R29 R(25,34) 1.085 estimate D2E/DX2 ! ! R30 R(26,27) 1.3947 estimate D2E/DX2 ! ! R31 R(26,33) 1.0859 estimate D2E/DX2 ! ! R32 R(27,28) 1.3947 estimate D2E/DX2 ! ! R33 R(27,32) 1.0851 estimate D2E/DX2 ! ! R34 R(28,29) 1.394 estimate D2E/DX2 ! ! R35 R(28,31) 1.0859 estimate D2E/DX2 ! ! R36 R(29,30) 1.085 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) 119.6365 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.6365 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.7269 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.974 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.9423 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0837 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.7496 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.8245 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.4259 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.8259 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0871 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.0871 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.7496 estimate D2E/DX2 ! ! A17 A(5,6,9) 120.4259 estimate D2E/DX2 ! ! A18 A(7,6,9) 118.8245 estimate D2E/DX2 ! ! A19 A(2,7,6) 118.974 estimate D2E/DX2 ! ! A20 A(2,7,8) 120.9423 estimate D2E/DX2 ! ! A21 A(6,7,8) 120.0837 estimate D2E/DX2 ! ! A22 A(1,13,14) 119.6365 estimate D2E/DX2 ! ! A23 A(1,13,18) 119.6365 estimate D2E/DX2 ! ! A24 A(14,13,18) 120.7269 estimate D2E/DX2 ! ! A25 A(13,14,15) 118.974 estimate D2E/DX2 ! ! A26 A(13,14,23) 120.9423 estimate D2E/DX2 ! ! A27 A(15,14,23) 120.0837 estimate D2E/DX2 ! ! A28 A(14,15,16) 120.7496 estimate D2E/DX2 ! ! A29 A(14,15,22) 118.8245 estimate D2E/DX2 ! ! A30 A(16,15,22) 120.4259 estimate D2E/DX2 ! ! A31 A(15,16,17) 119.8259 estimate D2E/DX2 ! ! A32 A(15,16,21) 120.0871 estimate D2E/DX2 ! ! A33 A(17,16,21) 120.0871 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.7496 estimate D2E/DX2 ! ! A35 A(16,17,20) 120.4259 estimate D2E/DX2 ! ! A36 A(18,17,20) 118.8245 estimate D2E/DX2 ! ! A37 A(13,18,17) 118.974 estimate D2E/DX2 ! ! A38 A(13,18,19) 120.9423 estimate D2E/DX2 ! ! A39 A(17,18,19) 120.0837 estimate D2E/DX2 ! ! A40 A(1,24,25) 119.6365 estimate D2E/DX2 ! ! A41 A(1,24,29) 119.6365 estimate D2E/DX2 ! ! A42 A(25,24,29) 120.7269 estimate D2E/DX2 ! ! A43 A(24,25,26) 118.974 estimate D2E/DX2 ! ! A44 A(24,25,34) 120.9423 estimate D2E/DX2 ! ! A45 A(26,25,34) 120.0837 estimate D2E/DX2 ! ! A46 A(25,26,27) 120.7496 estimate D2E/DX2 ! ! A47 A(25,26,33) 118.8245 estimate D2E/DX2 ! ! A48 A(27,26,33) 120.4259 estimate D2E/DX2 ! ! A49 A(26,27,28) 119.8259 estimate D2E/DX2 ! ! A50 A(26,27,32) 120.0871 estimate D2E/DX2 ! ! A51 A(28,27,32) 120.0871 estimate D2E/DX2 ! ! A52 A(27,28,29) 120.7496 estimate D2E/DX2 ! ! A53 A(27,28,31) 120.4259 estimate D2E/DX2 ! ! A54 A(29,28,31) 118.8245 estimate D2E/DX2 ! ! A55 A(24,29,28) 118.974 estimate D2E/DX2 ! ! A56 A(24,29,30) 120.9423 estimate D2E/DX2 ! ! A57 A(28,29,30) 120.0837 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -90.0 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 90.0 estimate D2E/DX2 ! ! D3 D(24,1,2,3) 90.0 estimate D2E/DX2 ! ! D4 D(24,1,2,7) -90.0 estimate D2E/DX2 ! ! D5 D(2,1,13,14) 90.0 estimate D2E/DX2 ! ! D6 D(2,1,13,18) -90.0 estimate D2E/DX2 ! ! D7 D(24,1,13,14) -90.0 estimate D2E/DX2 ! ! D8 D(24,1,13,18) 90.0 estimate D2E/DX2 ! ! D9 D(2,1,24,25) -90.0 estimate D2E/DX2 ! ! D10 D(2,1,24,29) 90.0 estimate D2E/DX2 ! ! D11 D(13,1,24,25) 90.0 estimate D2E/DX2 ! ! D12 D(13,1,24,29) -90.0 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 1.463987 3 6 0 1.222877 0.000000 2.159710 4 6 0 1.206758 0.000000 3.553582 5 6 0 0.000000 0.000000 4.252751 6 6 0 -1.206758 0.000000 3.553582 7 6 0 -1.222877 0.000000 2.159710 8 1 0 -2.167935 0.000000 1.626738 9 1 0 -2.151956 0.000000 4.088067 10 1 0 0.000000 0.000000 5.337846 11 1 0 2.151956 0.000000 4.088067 12 1 0 2.167935 0.000000 1.626738 13 6 0 0.000000 1.267850 -0.731994 14 6 0 1.222877 1.870364 -1.079855 15 6 0 1.206758 3.077492 -1.776791 16 6 0 0.000000 3.682990 -2.126376 17 6 0 -1.206758 3.077492 -1.776791 18 6 0 -1.222877 1.870364 -1.079855 19 1 0 -2.167935 1.408796 -0.813369 20 1 0 -2.151956 3.540370 -2.044033 21 1 0 0.000000 4.622710 -2.668923 22 1 0 2.151956 3.540370 -2.044033 23 1 0 2.167935 1.408796 -0.813369 24 6 0 0.000000 -1.267850 -0.731994 25 6 0 1.222877 -1.870364 -1.079855 26 6 0 1.206758 -3.077492 -1.776791 27 6 0 0.000000 -3.682990 -2.126376 28 6 0 -1.206758 -3.077492 -1.776791 29 6 0 -1.222877 -1.870364 -1.079855 30 1 0 -2.167935 -1.408796 -0.813369 31 1 0 -2.151956 -3.540370 -2.044034 32 1 0 0.000000 -4.622710 -2.668923 33 1 0 2.151956 -3.540370 -2.044034 34 1 0 2.167935 -1.408796 -0.813369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463987 0.000000 3 C 2.481890 1.406932 0.000000 4 C 3.752894 2.413021 1.393965 0.000000 5 C 4.252751 2.788764 2.424097 1.394669 0.000000 6 C 3.752894 2.413021 2.801072 2.413516 1.394669 7 C 2.481890 1.406932 2.445754 2.801072 2.424097 8 H 2.710391 2.174035 3.432443 3.886037 3.405273 9 H 4.619871 3.393628 3.886909 3.400975 2.158248 10 H 5.337846 3.873859 3.405287 2.154034 1.085095 11 H 4.619871 3.393628 2.140502 1.085852 2.158248 12 H 2.710391 2.174035 1.084986 2.153274 3.405273 13 C 1.463987 2.535700 3.385974 4.629240 5.143454 14 C 2.481890 3.385974 3.740728 4.996725 5.781901 15 C 3.752894 4.629240 4.996725 6.154985 6.876235 16 C 4.252751 5.143454 5.781901 6.876235 7.365981 17 C 3.752894 4.629240 5.556089 6.611270 6.876235 18 C 2.481890 3.385974 4.469313 5.556089 5.781901 19 H 2.710391 3.445432 4.724565 5.695922 5.687726 20 H 4.619871 5.428751 6.449432 7.426202 7.537548 21 H 5.337846 6.200838 6.795629 7.845080 8.323402 22 H 4.619871 5.428751 5.573945 6.690360 7.537548 23 H 2.710391 3.445432 3.423016 4.688159 5.687726 24 C 1.463987 2.535700 3.385974 4.629240 5.143454 25 C 2.481890 3.385974 3.740728 4.996725 5.781901 26 C 3.752894 4.629240 4.996725 6.154985 6.876235 27 C 4.252751 5.143454 5.781901 6.876235 7.365981 28 C 3.752894 4.629240 5.556089 6.611270 6.876235 29 C 2.481890 3.385974 4.469313 5.556089 5.781901 30 H 2.710391 3.445432 4.724565 5.695922 5.687726 31 H 4.619871 5.428751 6.449432 7.426202 7.537548 32 H 5.337846 6.200838 6.795629 7.845080 8.323402 33 H 4.619871 5.428751 5.573945 6.690360 7.537548 34 H 2.710391 3.445432 3.423016 4.688159 5.687726 6 7 8 9 10 6 C 0.000000 7 C 1.393965 0.000000 8 H 2.153274 1.084986 0.000000 9 H 1.085852 2.140502 2.461381 0.000000 10 H 2.154034 3.405287 4.297937 2.488546 0.000000 11 H 3.400975 3.886909 4.971881 4.303912 2.488546 12 H 3.886037 3.432443 4.335870 4.971881 4.297937 13 C 4.629240 3.385974 3.445432 5.428751 6.200838 14 C 5.556089 4.469313 4.724565 6.449432 6.795629 15 C 6.611270 5.556089 5.695922 7.426202 7.845080 16 C 6.876235 5.781901 5.687726 7.537548 8.323402 17 C 6.154985 4.996725 4.688159 6.690360 7.845080 18 C 4.996725 3.740728 3.423016 5.573945 6.795629 19 H 4.688159 3.423016 2.817593 5.099906 6.672488 20 H 6.690360 5.573945 5.099906 7.080740 8.465062 21 H 7.845080 6.795629 6.672488 8.465062 9.245421 22 H 7.426202 6.449432 6.683580 8.286165 8.465062 23 H 5.695922 4.724565 5.170938 6.683580 6.672488 24 C 4.629240 3.385974 3.445432 5.428751 6.200838 25 C 5.556089 4.469313 4.724565 6.449432 6.795629 26 C 6.611270 5.556089 5.695922 7.426202 7.845080 27 C 6.876235 5.781901 5.687726 7.537548 8.323402 28 C 6.154985 4.996725 4.688159 6.690360 7.845080 29 C 4.996725 3.740728 3.423016 5.573945 6.795629 30 H 4.688159 3.423016 2.817593 5.099906 6.672488 31 H 6.690360 5.573945 5.099906 7.080740 8.465062 32 H 7.845080 6.795629 6.672488 8.465062 9.245421 33 H 7.426202 6.449432 6.683580 8.286165 8.465062 34 H 5.695922 4.724565 5.170938 6.683580 6.672488 11 12 13 14 15 11 H 0.000000 12 H 2.461381 0.000000 13 C 5.428751 3.445432 0.000000 14 C 5.573945 3.423016 1.406932 0.000000 15 C 6.690360 4.688159 2.413021 1.393965 0.000000 16 C 7.537548 5.687726 2.788764 2.424097 1.394669 17 C 7.426202 5.695922 2.413021 2.801072 2.413516 18 C 6.449432 4.724565 1.406932 2.445754 2.801072 19 H 6.683580 5.170938 2.174035 3.432443 3.886037 20 H 8.286165 6.683580 3.393628 3.886909 3.400975 21 H 8.465062 6.672488 3.873859 3.405287 2.154034 22 H 7.080740 5.099906 3.393628 2.140502 1.085852 23 H 5.099906 2.817593 2.174035 1.084986 2.153274 24 C 5.428751 3.445432 2.535700 3.385974 4.629240 25 C 5.573945 3.423016 3.385974 3.740728 4.996725 26 C 6.690360 4.688159 4.629240 4.996725 6.154985 27 C 7.537548 5.687726 5.143454 5.781901 6.876235 28 C 7.426202 5.695922 4.629240 5.556089 6.611270 29 C 6.449432 4.724565 3.385974 4.469313 5.556089 30 H 6.683580 5.170938 3.445432 4.724565 5.695922 31 H 8.286165 6.683580 5.428751 6.449432 7.426202 32 H 8.465062 6.672488 6.200838 6.795629 7.845080 33 H 7.080740 5.099906 5.428751 5.573945 6.690360 34 H 5.099906 2.817593 3.445432 3.423016 4.688159 16 17 18 19 20 16 C 0.000000 17 C 1.394669 0.000000 18 C 2.424097 1.393965 0.000000 19 H 3.405273 2.153274 1.084986 0.000000 20 H 2.158248 1.085852 2.140502 2.461381 0.000000 21 H 1.085095 2.154034 3.405287 4.297937 2.488546 22 H 2.158248 3.400975 3.886909 4.971881 4.303912 23 H 3.405273 3.886037 3.432443 4.335870 4.971881 24 C 5.143454 4.629241 3.385974 3.445432 5.428751 25 C 5.781901 5.556089 4.469313 4.724565 6.449432 26 C 6.876235 6.611271 5.556089 5.695922 7.426202 27 C 7.365981 6.876235 5.781901 5.687726 7.537548 28 C 6.876235 6.154985 4.996725 4.688159 6.690360 29 C 5.781901 4.996725 3.740728 3.423016 5.573945 30 H 5.687726 4.688159 3.423016 2.817593 5.099906 31 H 7.537548 6.690360 5.573945 5.099906 7.080740 32 H 8.323402 7.845080 6.795629 6.672488 8.465062 33 H 7.537548 7.426202 6.449432 6.683580 8.286165 34 H 5.687726 5.695922 4.724565 5.170938 6.683580 21 22 23 24 25 21 H 0.000000 22 H 2.488546 0.000000 23 H 4.297937 2.461381 0.000000 24 C 6.200838 5.428751 3.445432 0.000000 25 C 6.795629 5.573945 3.423016 1.406932 0.000000 26 C 7.845080 6.690360 4.688159 2.413021 1.393965 27 C 8.323402 7.537548 5.687726 2.788764 2.424097 28 C 7.845080 7.426202 5.695922 2.413021 2.801072 29 C 6.795629 6.449432 4.724565 1.406932 2.445754 30 H 6.672488 6.683580 5.170938 2.174035 3.432443 31 H 8.465062 8.286165 6.683580 3.393628 3.886909 32 H 9.245421 8.465062 6.672488 3.873859 3.405287 33 H 8.465062 7.080740 5.099906 3.393628 2.140502 34 H 6.672488 5.099906 2.817593 2.174035 1.084986 26 27 28 29 30 26 C 0.000000 27 C 1.394669 0.000000 28 C 2.413516 1.394669 0.000000 29 C 2.801072 2.424097 1.393965 0.000000 30 H 3.886037 3.405273 2.153274 1.084986 0.000000 31 H 3.400975 2.158248 1.085852 2.140502 2.461381 32 H 2.154034 1.085095 2.154034 3.405287 4.297937 33 H 1.085852 2.158248 3.400975 3.886909 4.971881 34 H 2.153274 3.405273 3.886037 3.432443 4.335870 31 32 33 34 31 H 0.000000 32 H 2.488546 0.000000 33 H 4.303912 2.488546 0.000000 34 H 4.971881 4.297937 2.461381 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),3SGV(C4H4)] Deg. of freedom 11 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 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 1.463987 -0.000000 3 6 0 0.000000 2.159710 1.222877 4 6 0 0.000000 3.553582 1.206758 5 6 0 0.000000 4.252751 -0.000000 6 6 0 0.000000 3.553582 -1.206758 7 6 0 0.000000 2.159710 -1.222877 8 1 0 0.000000 1.626738 -2.167935 9 1 0 0.000000 4.088067 -2.151956 10 1 0 0.000000 5.337846 -0.000000 11 1 0 -0.000000 4.088067 2.151956 12 1 0 -0.000000 1.626738 2.167935 13 6 0 1.267850 -0.731994 -0.000000 14 6 0 1.870364 -1.079855 1.222877 15 6 0 3.077492 -1.776791 1.206758 16 6 0 3.682990 -2.126376 -0.000000 17 6 0 3.077492 -1.776791 -1.206758 18 6 0 1.870364 -1.079855 -1.222877 19 1 0 1.408796 -0.813369 -2.167935 20 1 0 3.540370 -2.044034 -2.151956 21 1 0 4.622710 -2.668923 -0.000000 22 1 0 3.540370 -2.044034 2.151956 23 1 0 1.408796 -0.813369 2.167935 24 6 0 -1.267850 -0.731994 -0.000000 25 6 0 -1.870364 -1.079855 1.222877 26 6 0 -3.077492 -1.776791 1.206758 27 6 0 -3.682990 -2.126376 -0.000000 28 6 0 -3.077492 -1.776791 -1.206758 29 6 0 -1.870364 -1.079855 -1.222877 30 1 0 -1.408796 -0.813369 -2.167935 31 1 0 -3.540370 -2.044034 -2.151956 32 1 0 -4.622710 -2.668923 -0.000000 33 1 0 -3.540370 -2.044034 2.151956 34 1 0 -1.408796 -0.813369 2.167935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3723700 0.3723700 0.2321979 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A1 symmetry. There are 53 symmetry adapted cartesian basis functions of A2 symmetry. There are 75 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 53 symmetry adapted basis functions of A2 symmetry. There are 75 symmetry adapted basis functions of B1 symmetry. There are 77 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 1253.9095927470 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= 4.72D-04 NBF= 110 53 75 77 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 110 53 75 77 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') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (E") (E") (A2') (E') (E') (E") (E") (A1") (E') (E') (A2') Virtual (A2") (E') (E') (E") (E") (A1") (A2') (A1') (E') (E') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (E") (E") (E") (E") (E') (E') (A1') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (E") (E") (E') (E') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1") (A2") (E") (E") (A2') (E') (E') (E') (E') (A1') (A1") (A2') (E') (E') (E") (E") (A2") (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (A2") (E") (E") (A1') (E') (E') (E") (E") (A2") (E') (E') (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A1") (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E') (E') (A2') (E") (E") (A1') (E") (E") (A1") (E") (E") (A2") (E') (E') (A2') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (E") (E") (E') (E') (A1') (A2") (E") (E") (A1') (A2') (E") (E") (E') (E') (A2") (A1") (E') (E') (E") (E") (E') (E') (A1") (A2') (E") (E") (A2') (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (E") (E") (A1") (A1') (A2") (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (A1') (E") (E") (E') (E') (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) = -732.739720009 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A2') Virtual (A2") (E') (E') (E") (E") (A1") (A2') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (E") (E") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E") (E") (A2") (A2') (E') (E') (E') (E') (A1") (A1') (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A2") (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A1") (E") (E") (E') (E') (A2') (E') (E') (A1') (E") (E") (A1") (A2") (E') (E') (E") (E") (A2') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (E") (E") (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A2") (E") (E") (A1') (A2') (E') (E') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (A1") (E") (E") (A2') (A2') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (E") (E") (A1") (A1') (A2") (E') (E') (E") (E") (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.48639 -10.36600 -10.36600 -10.36598 -10.34619 Alpha occ. eigenvalues -- -10.34619 -10.34619 -10.34618 -10.34618 -10.34618 Alpha occ. eigenvalues -- -10.32843 -10.32843 -10.32843 -10.32840 -10.32840 Alpha occ. eigenvalues -- -10.32840 -10.32317 -10.32317 -10.32317 -1.04978 Alpha occ. eigenvalues -- -0.99887 -0.99887 -0.95680 -0.89437 -0.89437 Alpha occ. eigenvalues -- -0.89289 -0.88821 -0.88821 -0.82547 -0.76192 Alpha occ. eigenvalues -- -0.75489 -0.75489 -0.74445 -0.74445 -0.70482 Alpha occ. eigenvalues -- -0.67141 -0.67141 -0.63885 -0.61440 -0.61440 Alpha occ. eigenvalues -- -0.61221 -0.58942 -0.58942 -0.57974 -0.56986 Alpha occ. eigenvalues -- -0.56986 -0.56905 -0.56184 -0.56184 -0.51064 Alpha occ. eigenvalues -- -0.51064 -0.49999 -0.49812 -0.49593 -0.48485 Alpha occ. eigenvalues -- -0.48485 -0.48483 -0.48483 -0.39671 -0.39671 Alpha occ. eigenvalues -- -0.39349 -0.39349 -0.38839 -0.37674 Alpha virt. eigenvalues -- -0.31048 -0.15767 -0.15767 -0.14622 -0.14622 Alpha virt. eigenvalues -- -0.13116 -0.12386 -0.07746 -0.04329 -0.01741 Alpha virt. eigenvalues -- -0.01741 0.00840 0.00840 0.01221 0.03214 Alpha virt. eigenvalues -- 0.03214 0.03370 0.04616 0.04616 0.04629 Alpha virt. eigenvalues -- 0.05513 0.07136 0.08152 0.08152 0.09019 Alpha virt. eigenvalues -- 0.09019 0.10869 0.14386 0.14386 0.15216 Alpha virt. eigenvalues -- 0.17530 0.17530 0.18243 0.18243 0.19056 Alpha virt. eigenvalues -- 0.19300 0.19300 0.22115 0.23658 0.23658 Alpha virt. eigenvalues -- 0.27834 0.34086 0.34838 0.34838 0.35355 Alpha virt. eigenvalues -- 0.35355 0.38267 0.39760 0.39760 0.40795 Alpha virt. eigenvalues -- 0.41153 0.41462 0.41462 0.41802 0.41802 Alpha virt. eigenvalues -- 0.42468 0.43457 0.43457 0.43478 0.43478 Alpha virt. eigenvalues -- 0.46044 0.46341 0.46341 0.48005 0.48183 Alpha virt. eigenvalues -- 0.48417 0.48435 0.48435 0.48623 0.48623 Alpha virt. eigenvalues -- 0.49636 0.49636 0.50967 0.51742 0.53100 Alpha virt. eigenvalues -- 0.53100 0.55567 0.55567 0.61065 0.61547 Alpha virt. eigenvalues -- 0.61729 0.61729 0.62034 0.62034 0.62126 Alpha virt. eigenvalues -- 0.65341 0.68136 0.71421 0.71421 0.71876 Alpha virt. eigenvalues -- 0.72266 0.72266 0.72547 0.72628 0.72891 Alpha virt. eigenvalues -- 0.72891 0.73416 0.76774 0.76774 0.77804 Alpha virt. eigenvalues -- 0.77804 0.78965 0.81960 0.81960 0.81975 Alpha virt. eigenvalues -- 0.81975 0.82950 0.85579 0.85579 0.86400 Alpha virt. eigenvalues -- 0.86400 0.88409 0.90824 0.97521 0.97521 Alpha virt. eigenvalues -- 0.99057 0.99057 1.00703 1.01082 1.01082 Alpha virt. eigenvalues -- 1.03396 1.04204 1.04843 1.04843 1.06597 Alpha virt. eigenvalues -- 1.10230 1.10951 1.14141 1.14141 1.21413 Alpha virt. eigenvalues -- 1.21413 1.28560 1.29421 1.29421 1.30940 Alpha virt. eigenvalues -- 1.31877 1.31877 1.32957 1.33057 1.33488 Alpha virt. eigenvalues -- 1.33488 1.34223 1.34223 1.35377 1.36963 Alpha virt. eigenvalues -- 1.37143 1.37143 1.41175 1.41175 1.46169 Alpha virt. eigenvalues -- 1.59064 1.60422 1.60422 1.63445 1.66603 Alpha virt. eigenvalues -- 1.66603 1.66695 1.66695 1.68768 1.75162 Alpha virt. eigenvalues -- 1.76153 1.76153 1.76390 1.76390 1.77970 Alpha virt. eigenvalues -- 1.77970 1.80077 1.80077 1.81002 1.81643 Alpha virt. eigenvalues -- 1.83623 1.83623 1.90020 1.90020 1.90786 Alpha virt. eigenvalues -- 1.91111 1.97583 1.97583 1.97778 1.98726 Alpha virt. eigenvalues -- 2.00596 2.00596 2.00671 2.00671 2.01268 Alpha virt. eigenvalues -- 2.01563 2.09386 2.09386 2.10276 2.10276 Alpha virt. eigenvalues -- 2.13758 2.13758 2.15015 2.16105 2.16105 Alpha virt. eigenvalues -- 2.16376 2.17323 2.20351 2.26238 2.26238 Alpha virt. eigenvalues -- 2.37309 2.37309 2.38345 2.43399 2.43550 Alpha virt. eigenvalues -- 2.43550 2.48382 2.48382 2.50101 2.50101 Alpha virt. eigenvalues -- 2.50371 2.55025 2.56744 2.57359 2.57359 Alpha virt. eigenvalues -- 2.57978 2.57978 2.59196 2.59341 2.63114 Alpha virt. eigenvalues -- 2.63114 2.67935 2.67935 2.68122 2.81331 Alpha virt. eigenvalues -- 2.81331 2.87475 2.93435 2.93435 3.25946 Alpha virt. eigenvalues -- 3.25946 3.27030 3.93188 3.95790 3.95790 Alpha virt. eigenvalues -- 3.96352 3.98037 3.98037 3.98552 4.02842 Alpha virt. eigenvalues -- 4.02842 4.13454 4.18070 4.19332 4.19332 Alpha virt. eigenvalues -- 4.27856 4.27856 4.31711 4.57972 4.58398 Alpha virt. eigenvalues -- 4.58398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336190 0.328329 -0.044583 0.005234 0.000551 0.005234 2 C 0.328329 4.866740 0.516121 -0.017995 -0.031970 -0.017995 3 C -0.044583 0.516121 4.921707 0.533493 -0.041021 -0.045453 4 C 0.005234 -0.017995 0.533493 4.822206 0.550079 -0.020662 5 C 0.000551 -0.031970 -0.041021 0.550079 4.816090 0.550079 6 C 0.005234 -0.017995 -0.045453 -0.020662 0.550079 4.822206 7 C -0.044583 0.516121 -0.026558 -0.045453 -0.041021 0.533493 8 H -0.007839 -0.054423 0.003817 0.000350 0.004168 -0.030530 9 H -0.000165 0.003739 0.000999 0.003962 -0.035049 0.362732 10 H 0.000005 0.000569 0.004728 -0.038402 0.365457 -0.038402 11 H -0.000165 0.003739 -0.038306 0.362732 -0.035049 0.003962 12 H -0.007839 -0.054423 0.365382 -0.030530 0.004168 0.000350 13 C 0.328329 -0.079055 -0.003479 0.000056 0.000038 0.000056 14 C -0.044583 -0.003479 0.000949 -0.000022 0.000001 0.000001 15 C 0.005234 0.000056 -0.000022 -0.000000 0.000000 -0.000000 16 C 0.000551 0.000038 0.000001 0.000000 -0.000000 0.000000 17 C 0.005234 0.000056 0.000001 -0.000000 0.000000 -0.000000 18 C -0.044583 -0.003479 0.000051 0.000001 0.000001 -0.000022 19 H -0.007839 -0.000327 -0.000027 0.000001 0.000000 0.000023 20 H -0.000165 -0.000001 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000005 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000165 -0.000001 0.000000 0.000000 -0.000000 -0.000000 23 H -0.007839 -0.000327 0.000917 0.000023 0.000000 0.000001 24 C 0.328329 -0.079055 -0.003479 0.000056 0.000038 0.000056 25 C -0.044583 -0.003479 0.000949 -0.000022 0.000001 0.000001 26 C 0.005234 0.000056 -0.000022 -0.000000 0.000000 -0.000000 27 C 0.000551 0.000038 0.000001 0.000000 -0.000000 0.000000 28 C 0.005234 0.000056 0.000001 -0.000000 0.000000 -0.000000 29 C -0.044583 -0.003479 0.000051 0.000001 0.000001 -0.000022 30 H -0.007839 -0.000327 -0.000027 0.000001 0.000000 0.000023 31 H -0.000165 -0.000001 0.000000 -0.000000 -0.000000 0.000000 32 H 0.000005 0.000000 -0.000000 -0.000000 0.000000 -0.000000 33 H -0.000165 -0.000001 0.000000 0.000000 -0.000000 -0.000000 34 H -0.007839 -0.000327 0.000917 0.000023 0.000000 0.000001 7 8 9 10 11 12 1 C -0.044583 -0.007839 -0.000165 0.000005 -0.000165 -0.007839 2 C 0.516121 -0.054423 0.003739 0.000569 0.003739 -0.054423 3 C -0.026558 0.003817 0.000999 0.004728 -0.038306 0.365382 4 C -0.045453 0.000350 0.003962 -0.038402 0.362732 -0.030530 5 C -0.041021 0.004168 -0.035049 0.365457 -0.035049 0.004168 6 C 0.533493 -0.030530 0.362732 -0.038402 0.003962 0.000350 7 C 4.921707 0.365382 -0.038306 0.004728 0.000999 0.003817 8 H 0.365382 0.555400 -0.004562 -0.000150 0.000014 -0.000124 9 H -0.038306 -0.004562 0.527124 -0.004749 -0.000142 0.000014 10 H 0.004728 -0.000150 -0.004749 0.527988 -0.004749 -0.000150 11 H 0.000999 0.000014 -0.000142 -0.004749 0.527124 -0.004562 12 H 0.003817 -0.000124 0.000014 -0.000150 -0.004562 0.555400 13 C -0.003479 -0.000327 -0.000001 0.000000 -0.000001 -0.000327 14 C 0.000051 -0.000027 0.000000 -0.000000 0.000000 0.000917 15 C 0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000023 16 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000022 0.000023 0.000000 -0.000000 -0.000000 0.000001 18 C 0.000949 0.000917 0.000000 -0.000000 0.000000 -0.000027 19 H 0.000917 0.000945 -0.000001 -0.000000 -0.000000 -0.000001 20 H 0.000000 -0.000001 -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 -0.000001 23 H -0.000027 -0.000001 -0.000000 -0.000000 -0.000001 0.000945 24 C -0.003479 -0.000327 -0.000001 0.000000 -0.000001 -0.000327 25 C 0.000051 -0.000027 0.000000 -0.000000 0.000000 0.000917 26 C 0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000023 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000022 0.000023 0.000000 -0.000000 -0.000000 0.000001 29 C 0.000949 0.000917 0.000000 -0.000000 0.000000 -0.000027 30 H 0.000917 0.000945 -0.000001 -0.000000 -0.000000 -0.000001 31 H 0.000000 -0.000001 -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 -0.000001 34 H -0.000027 -0.000001 -0.000000 -0.000000 -0.000001 0.000945 13 14 15 16 17 18 1 C 0.328329 -0.044583 0.005234 0.000551 0.005234 -0.044583 2 C -0.079055 -0.003479 0.000056 0.000038 0.000056 -0.003479 3 C -0.003479 0.000949 -0.000022 0.000001 0.000001 0.000051 4 C 0.000056 -0.000022 -0.000000 0.000000 -0.000000 0.000001 5 C 0.000038 0.000001 0.000000 -0.000000 0.000000 0.000001 6 C 0.000056 0.000001 -0.000000 0.000000 -0.000000 -0.000022 7 C -0.003479 0.000051 0.000001 0.000001 -0.000022 0.000949 8 H -0.000327 -0.000027 0.000001 0.000000 0.000023 0.000917 9 H -0.000001 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 -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000327 0.000917 0.000023 0.000000 0.000001 -0.000027 13 C 4.866740 0.516121 -0.017995 -0.031970 -0.017995 0.516121 14 C 0.516121 4.921707 0.533493 -0.041021 -0.045453 -0.026558 15 C -0.017995 0.533493 4.822206 0.550079 -0.020662 -0.045453 16 C -0.031970 -0.041021 0.550079 4.816090 0.550079 -0.041021 17 C -0.017995 -0.045453 -0.020662 0.550079 4.822206 0.533493 18 C 0.516121 -0.026558 -0.045453 -0.041021 0.533493 4.921707 19 H -0.054423 0.003817 0.000350 0.004168 -0.030530 0.365382 20 H 0.003739 0.000999 0.003962 -0.035049 0.362732 -0.038306 21 H 0.000569 0.004728 -0.038402 0.365457 -0.038402 0.004728 22 H 0.003739 -0.038306 0.362732 -0.035049 0.003962 0.000999 23 H -0.054423 0.365382 -0.030530 0.004168 0.000350 0.003817 24 C -0.079055 -0.003479 0.000056 0.000038 0.000056 -0.003479 25 C -0.003479 0.000949 -0.000022 0.000001 0.000001 0.000051 26 C 0.000056 -0.000022 -0.000000 0.000000 -0.000000 0.000001 27 C 0.000038 0.000001 0.000000 -0.000000 0.000000 0.000001 28 C 0.000056 0.000001 -0.000000 0.000000 -0.000000 -0.000022 29 C -0.003479 0.000051 0.000001 0.000001 -0.000022 0.000949 30 H -0.000327 -0.000027 0.000001 0.000000 0.000023 0.000917 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 -0.000000 33 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H -0.000327 0.000917 0.000023 0.000000 0.000001 -0.000027 19 20 21 22 23 24 1 C -0.007839 -0.000165 0.000005 -0.000165 -0.007839 0.328329 2 C -0.000327 -0.000001 0.000000 -0.000001 -0.000327 -0.079055 3 C -0.000027 0.000000 -0.000000 0.000000 0.000917 -0.003479 4 C 0.000001 -0.000000 -0.000000 0.000000 0.000023 0.000056 5 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000038 6 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.000056 7 C 0.000917 0.000000 -0.000000 0.000000 -0.000027 -0.003479 8 H 0.000945 -0.000001 -0.000000 -0.000000 -0.000001 -0.000327 9 H -0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000001 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000001 12 H -0.000001 -0.000000 -0.000000 -0.000001 0.000945 -0.000327 13 C -0.054423 0.003739 0.000569 0.003739 -0.054423 -0.079055 14 C 0.003817 0.000999 0.004728 -0.038306 0.365382 -0.003479 15 C 0.000350 0.003962 -0.038402 0.362732 -0.030530 0.000056 16 C 0.004168 -0.035049 0.365457 -0.035049 0.004168 0.000038 17 C -0.030530 0.362732 -0.038402 0.003962 0.000350 0.000056 18 C 0.365382 -0.038306 0.004728 0.000999 0.003817 -0.003479 19 H 0.555400 -0.004562 -0.000150 0.000014 -0.000124 -0.000327 20 H -0.004562 0.527124 -0.004749 -0.000142 0.000014 -0.000001 21 H -0.000150 -0.004749 0.527988 -0.004749 -0.000150 0.000000 22 H 0.000014 -0.000142 -0.004749 0.527124 -0.004562 -0.000001 23 H -0.000124 0.000014 -0.000150 -0.004562 0.555400 -0.000327 24 C -0.000327 -0.000001 0.000000 -0.000001 -0.000327 4.866740 25 C -0.000027 0.000000 -0.000000 0.000000 0.000917 0.516121 26 C 0.000001 -0.000000 -0.000000 0.000000 0.000023 -0.017995 27 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.031970 28 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 -0.017995 29 C 0.000917 0.000000 -0.000000 0.000000 -0.000027 0.516121 30 H 0.000945 -0.000001 -0.000000 -0.000000 -0.000001 -0.054423 31 H -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.003739 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000569 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.003739 34 H -0.000001 -0.000000 -0.000000 -0.000001 0.000945 -0.054423 25 26 27 28 29 30 1 C -0.044583 0.005234 0.000551 0.005234 -0.044583 -0.007839 2 C -0.003479 0.000056 0.000038 0.000056 -0.003479 -0.000327 3 C 0.000949 -0.000022 0.000001 0.000001 0.000051 -0.000027 4 C -0.000022 -0.000000 0.000000 -0.000000 0.000001 0.000001 5 C 0.000001 0.000000 -0.000000 0.000000 0.000001 0.000000 6 C 0.000001 -0.000000 0.000000 -0.000000 -0.000022 0.000023 7 C 0.000051 0.000001 0.000001 -0.000022 0.000949 0.000917 8 H -0.000027 0.000001 0.000000 0.000023 0.000917 0.000945 9 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 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 0.000917 0.000023 0.000000 0.000001 -0.000027 -0.000001 13 C -0.003479 0.000056 0.000038 0.000056 -0.003479 -0.000327 14 C 0.000949 -0.000022 0.000001 0.000001 0.000051 -0.000027 15 C -0.000022 -0.000000 0.000000 -0.000000 0.000001 0.000001 16 C 0.000001 0.000000 -0.000000 0.000000 0.000001 0.000000 17 C 0.000001 -0.000000 0.000000 -0.000000 -0.000022 0.000023 18 C 0.000051 0.000001 0.000001 -0.000022 0.000949 0.000917 19 H -0.000027 0.000001 0.000000 0.000023 0.000917 0.000945 20 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 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 0.000917 0.000023 0.000000 0.000001 -0.000027 -0.000001 24 C 0.516121 -0.017995 -0.031970 -0.017995 0.516121 -0.054423 25 C 4.921707 0.533493 -0.041021 -0.045453 -0.026558 0.003817 26 C 0.533493 4.822206 0.550079 -0.020662 -0.045453 0.000350 27 C -0.041021 0.550079 4.816090 0.550079 -0.041021 0.004168 28 C -0.045453 -0.020662 0.550079 4.822206 0.533493 -0.030530 29 C -0.026558 -0.045453 -0.041021 0.533493 4.921707 0.365382 30 H 0.003817 0.000350 0.004168 -0.030530 0.365382 0.555400 31 H 0.000999 0.003962 -0.035049 0.362732 -0.038306 -0.004562 32 H 0.004728 -0.038402 0.365457 -0.038402 0.004728 -0.000150 33 H -0.038306 0.362732 -0.035049 0.003962 0.000999 0.000014 34 H 0.365382 -0.030530 0.004168 0.000350 0.003817 -0.000124 31 32 33 34 1 C -0.000165 0.000005 -0.000165 -0.007839 2 C -0.000001 0.000000 -0.000001 -0.000327 3 C 0.000000 -0.000000 0.000000 0.000917 4 C -0.000000 -0.000000 0.000000 0.000023 5 C -0.000000 0.000000 -0.000000 0.000000 6 C 0.000000 -0.000000 -0.000000 0.000001 7 C 0.000000 -0.000000 0.000000 -0.000027 8 H -0.000001 -0.000000 -0.000000 -0.000001 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 -0.000001 12 H -0.000000 -0.000000 -0.000001 0.000945 13 C -0.000001 0.000000 -0.000001 -0.000327 14 C 0.000000 -0.000000 0.000000 0.000917 15 C -0.000000 -0.000000 0.000000 0.000023 16 C -0.000000 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 0.000001 18 C 0.000000 -0.000000 0.000000 -0.000027 19 H -0.000001 -0.000000 -0.000000 -0.000001 20 H -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 -0.000001 23 H -0.000000 -0.000000 -0.000001 0.000945 24 C 0.003739 0.000569 0.003739 -0.054423 25 C 0.000999 0.004728 -0.038306 0.365382 26 C 0.003962 -0.038402 0.362732 -0.030530 27 C -0.035049 0.365457 -0.035049 0.004168 28 C 0.362732 -0.038402 0.003962 0.000350 29 C -0.038306 0.004728 0.000999 0.003817 30 H -0.004562 -0.000150 0.000014 -0.000124 31 H 0.527124 -0.004749 -0.000142 0.000014 32 H -0.004749 0.527988 -0.004749 -0.000150 33 H -0.000142 -0.004749 0.527124 -0.004562 34 H 0.000014 -0.000150 -0.004562 0.555400 Mulliken charges: 1 1 C -0.038730 2 C 0.114486 3 C -0.147108 4 C -0.125133 5 C -0.106564 6 C -0.125133 7 C -0.147108 8 H 0.165434 9 H 0.184404 10 H 0.183126 11 H 0.184404 12 H 0.165434 13 C 0.114486 14 C -0.147108 15 C -0.125133 16 C -0.106564 17 C -0.125133 18 C -0.147108 19 H 0.165434 20 H 0.184404 21 H 0.183126 22 H 0.184404 23 H 0.165434 24 C 0.114486 25 C -0.147108 26 C -0.125133 27 C -0.106564 28 C -0.125133 29 C -0.147108 30 H 0.165434 31 H 0.184404 32 H 0.183126 33 H 0.184404 34 H 0.165434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038730 2 C 0.114486 3 C 0.018326 4 C 0.059271 5 C 0.076562 6 C 0.059271 7 C 0.018326 13 C 0.114486 14 C 0.018326 15 C 0.059271 16 C 0.076562 17 C 0.059271 18 C 0.018326 24 C 0.114486 25 C 0.018326 26 C 0.059271 27 C 0.076562 28 C 0.059271 29 C 0.018326 Electronic spatial extent (au): = 5000.7927 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= -77.7435 YY= -77.7435 ZZ= -83.9143 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0569 YY= 2.0569 ZZ= -4.1138 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 102.4139 ZZZ= 0.0000 XYY= 0.0000 XXY= -102.4139 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2447.5146 YYYY= -2447.5146 ZZZZ= -741.6933 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -815.8382 XXZZ= -534.9599 YYZZ= -534.9599 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.253909592747D+03 E-N=-4.184616835363D+03 KE= 7.254779644427D+02 Symmetry A1 KE= 3.299164918411D+02 Symmetry A2 KE= 8.248022384424D+01 Symmetry B1 KE= 1.556048363070D+02 Symmetry B2 KE= 1.574764124503D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 -0.000000000 2 6 0.000000000 -0.000000000 -0.000042889 3 6 0.000003580 -0.000000000 -0.000006665 4 6 0.000135108 -0.000000000 -0.000066836 5 6 0.000000000 -0.000000000 -0.000010907 6 6 -0.000135108 -0.000000000 -0.000066836 7 6 -0.000003580 -0.000000000 -0.000006665 8 1 0.000054702 0.000000000 0.000053422 9 1 0.000045480 0.000000000 0.000051255 10 1 -0.000000000 0.000000000 0.000021031 11 1 -0.000045480 0.000000000 0.000051255 12 1 -0.000054702 0.000000000 0.000053422 13 6 -0.000000000 -0.000037143 0.000021445 14 6 0.000003580 -0.000005772 0.000003332 15 6 0.000135108 -0.000057882 0.000033418 16 6 -0.000000000 -0.000009445 0.000005453 17 6 -0.000135108 -0.000057882 0.000033418 18 6 -0.000003580 -0.000005772 0.000003332 19 1 0.000054702 0.000046265 -0.000026711 20 1 0.000045480 0.000044388 -0.000025628 21 1 0.000000000 0.000018214 -0.000010516 22 1 -0.000045480 0.000044388 -0.000025628 23 1 -0.000054702 0.000046265 -0.000026711 24 6 -0.000000000 0.000037143 0.000021445 25 6 0.000003580 0.000005772 0.000003332 26 6 0.000135108 0.000057882 0.000033418 27 6 -0.000000000 0.000009445 0.000005453 28 6 -0.000135108 0.000057882 0.000033418 29 6 -0.000003580 0.000005772 0.000003332 30 1 0.000054702 -0.000046265 -0.000026711 31 1 0.000045480 -0.000044388 -0.000025628 32 1 0.000000000 -0.000018214 -0.000010516 33 1 -0.000045480 -0.000044388 -0.000025628 34 1 -0.000054702 -0.000046265 -0.000026711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135108 RMS 0.000045063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082869 RMS 0.000027233 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01242 0.01242 0.01242 0.01242 0.01778 Eigenvalues --- 0.01778 0.01778 0.02017 0.02017 0.02017 Eigenvalues --- 0.02074 0.02074 0.02074 0.02089 0.02089 Eigenvalues --- 0.02089 0.02133 0.02133 0.02133 0.02159 Eigenvalues --- 0.02159 0.02159 0.02162 0.02162 0.02162 Eigenvalues --- 0.02164 0.02164 0.02164 0.02165 0.02165 Eigenvalues --- 0.02165 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 0.23487 0.23487 0.23487 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.35296 0.35296 0.35296 0.35296 0.35296 Eigenvalues --- 0.35296 0.35386 0.35386 0.35386 0.35399 Eigenvalues --- 0.35399 0.35399 0.35399 0.35399 0.35399 Eigenvalues --- 0.36470 0.36470 0.36470 0.41306 0.41306 Eigenvalues --- 0.41306 0.41837 0.41837 0.41837 0.45006 Eigenvalues --- 0.45006 0.45006 0.45708 0.45708 0.45708 Eigenvalues --- 0.46540 0.46540 0.46540 0.46635 0.46635 Eigenvalues --- 0.46635 RFO step: Lambda=-6.11499494D-07 EMin= 1.24232922D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023275 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.13D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76653 0.00003 0.00000 0.00008 0.00008 2.76662 R2 2.76653 0.00003 0.00000 0.00008 0.00008 2.76662 R3 2.76653 0.00003 0.00000 0.00008 0.00008 2.76662 R4 2.65872 0.00003 0.00000 0.00007 0.00007 2.65878 R5 2.65872 0.00003 0.00000 0.00007 0.00007 2.65878 R6 2.63421 -0.00001 0.00000 -0.00002 -0.00002 2.63419 R7 2.05033 -0.00007 0.00000 -0.00021 -0.00021 2.05012 R8 2.63554 0.00002 0.00000 0.00005 0.00005 2.63559 R9 2.05196 -0.00001 0.00000 -0.00004 -0.00004 2.05192 R10 2.63554 0.00002 0.00000 0.00005 0.00005 2.63559 R11 2.05053 0.00002 0.00000 0.00006 0.00006 2.05059 R12 2.63421 -0.00001 0.00000 -0.00002 -0.00002 2.63419 R13 2.05196 -0.00001 0.00000 -0.00004 -0.00004 2.05192 R14 2.05033 -0.00007 0.00000 -0.00021 -0.00021 2.05012 R15 2.65872 0.00003 0.00000 0.00007 0.00007 2.65878 R16 2.65872 0.00003 0.00000 0.00007 0.00007 2.65878 R17 2.63421 -0.00001 0.00000 -0.00002 -0.00002 2.63419 R18 2.05033 -0.00007 0.00000 -0.00021 -0.00021 2.05012 R19 2.63554 0.00002 0.00000 0.00005 0.00005 2.63559 R20 2.05196 -0.00001 0.00000 -0.00004 -0.00004 2.05192 R21 2.63554 0.00002 0.00000 0.00005 0.00005 2.63559 R22 2.05053 0.00002 0.00000 0.00006 0.00006 2.05059 R23 2.63421 -0.00001 0.00000 -0.00002 -0.00002 2.63419 R24 2.05196 -0.00001 0.00000 -0.00004 -0.00004 2.05192 R25 2.05033 -0.00007 0.00000 -0.00021 -0.00021 2.05012 R26 2.65872 0.00003 0.00000 0.00007 0.00007 2.65878 R27 2.65872 0.00003 0.00000 0.00007 0.00007 2.65878 R28 2.63421 -0.00001 0.00000 -0.00002 -0.00002 2.63419 R29 2.05033 -0.00007 0.00000 -0.00021 -0.00021 2.05012 R30 2.63554 0.00002 0.00000 0.00005 0.00005 2.63559 R31 2.05196 -0.00001 0.00000 -0.00004 -0.00004 2.05192 R32 2.63554 0.00002 0.00000 0.00005 0.00005 2.63559 R33 2.05053 0.00002 0.00000 0.00006 0.00006 2.05059 R34 2.63421 -0.00001 0.00000 -0.00002 -0.00002 2.63419 R35 2.05196 -0.00001 0.00000 -0.00004 -0.00004 2.05192 R36 2.05033 -0.00007 0.00000 -0.00021 -0.00021 2.05012 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 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A5 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A6 2.10708 -0.00003 0.00000 -0.00012 -0.00012 2.10696 A7 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A8 2.11084 0.00001 0.00000 0.00007 0.00007 2.11091 A9 2.09586 -0.00003 0.00000 -0.00019 -0.00019 2.09567 A10 2.10748 -0.00003 0.00000 -0.00013 -0.00013 2.10735 A11 2.07388 0.00008 0.00000 0.00049 0.00049 2.07437 A12 2.10183 -0.00005 0.00000 -0.00036 -0.00036 2.10146 A13 2.09136 0.00003 0.00000 0.00014 0.00014 2.09150 A14 2.09591 -0.00002 0.00000 -0.00007 -0.00007 2.09584 A15 2.09591 -0.00002 0.00000 -0.00007 -0.00007 2.09584 A16 2.10748 -0.00003 0.00000 -0.00013 -0.00013 2.10735 A17 2.10183 -0.00005 0.00000 -0.00036 -0.00036 2.10146 A18 2.07388 0.00008 0.00000 0.00049 0.00049 2.07437 A19 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A20 2.11084 0.00001 0.00000 0.00007 0.00007 2.11091 A21 2.09586 -0.00003 0.00000 -0.00019 -0.00019 2.09567 A22 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A23 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A24 2.10708 -0.00003 0.00000 -0.00012 -0.00012 2.10696 A25 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A26 2.11084 0.00001 0.00000 0.00007 0.00007 2.11091 A27 2.09586 -0.00003 0.00000 -0.00019 -0.00019 2.09567 A28 2.10748 -0.00003 0.00000 -0.00013 -0.00013 2.10735 A29 2.07388 0.00008 0.00000 0.00049 0.00049 2.07437 A30 2.10183 -0.00005 0.00000 -0.00036 -0.00036 2.10146 A31 2.09136 0.00003 0.00000 0.00014 0.00014 2.09150 A32 2.09591 -0.00002 0.00000 -0.00007 -0.00007 2.09584 A33 2.09591 -0.00002 0.00000 -0.00007 -0.00007 2.09584 A34 2.10748 -0.00003 0.00000 -0.00013 -0.00013 2.10735 A35 2.10183 -0.00005 0.00000 -0.00036 -0.00036 2.10146 A36 2.07388 0.00008 0.00000 0.00049 0.00049 2.07437 A37 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A38 2.11084 0.00001 0.00000 0.00007 0.00007 2.11091 A39 2.09586 -0.00003 0.00000 -0.00019 -0.00019 2.09567 A40 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A41 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A42 2.10708 -0.00003 0.00000 -0.00012 -0.00012 2.10696 A43 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A44 2.11084 0.00001 0.00000 0.00007 0.00007 2.11091 A45 2.09586 -0.00003 0.00000 -0.00019 -0.00019 2.09567 A46 2.10748 -0.00003 0.00000 -0.00013 -0.00013 2.10735 A47 2.07388 0.00008 0.00000 0.00049 0.00049 2.07437 A48 2.10183 -0.00005 0.00000 -0.00036 -0.00036 2.10146 A49 2.09136 0.00003 0.00000 0.00014 0.00014 2.09150 A50 2.09591 -0.00002 0.00000 -0.00007 -0.00007 2.09584 A51 2.09591 -0.00002 0.00000 -0.00007 -0.00007 2.09584 A52 2.10748 -0.00003 0.00000 -0.00013 -0.00013 2.10735 A53 2.10183 -0.00005 0.00000 -0.00036 -0.00036 2.10146 A54 2.07388 0.00008 0.00000 0.00049 0.00049 2.07437 A55 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A56 2.11084 0.00001 0.00000 0.00007 0.00007 2.11091 A57 2.09586 -0.00003 0.00000 -0.00019 -0.00019 2.09567 D1 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D3 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D6 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D7 -1.57080 0.00000 0.00000 0.00000 -0.00000 -1.57080 D8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D9 -1.57080 -0.00000 0.00000 0.00000 -0.00000 -1.57080 D10 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D11 1.57080 -0.00000 0.00000 -0.00000 -0.00000 1.57080 D12 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 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 0.000083 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-3.057498D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 -DE/DX = 0.0 ! ! R2 R(1,13) 1.464 -DE/DX = 0.0 ! ! R3 R(1,24) 1.464 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4069 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4069 -DE/DX = 0.0 ! ! R6 R(3,4) 1.394 -DE/DX = 0.0 ! ! R7 R(3,12) 1.085 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3947 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,8) 1.085 -DE/DX = -0.0001 ! ! R15 R(13,14) 1.4069 -DE/DX = 0.0 ! ! R16 R(13,18) 1.4069 -DE/DX = 0.0 ! ! R17 R(14,15) 1.394 -DE/DX = 0.0 ! ! R18 R(14,23) 1.085 -DE/DX = -0.0001 ! ! R19 R(15,16) 1.3947 -DE/DX = 0.0 ! ! R20 R(15,22) 1.0859 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3947 -DE/DX = 0.0 ! ! R22 R(16,21) 1.0851 -DE/DX = 0.0 ! ! R23 R(17,18) 1.394 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0859 -DE/DX = 0.0 ! ! R25 R(18,19) 1.085 -DE/DX = -0.0001 ! ! R26 R(24,25) 1.4069 -DE/DX = 0.0 ! ! R27 R(24,29) 1.4069 -DE/DX = 0.0 ! ! R28 R(25,26) 1.394 -DE/DX = 0.0 ! ! R29 R(25,34) 1.085 -DE/DX = -0.0001 ! ! R30 R(26,27) 1.3947 -DE/DX = 0.0 ! ! R31 R(26,33) 1.0859 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3947 -DE/DX = 0.0 ! ! R33 R(27,32) 1.0851 -DE/DX = 0.0 ! ! R34 R(28,29) 1.394 -DE/DX = 0.0 ! ! R35 R(28,31) 1.0859 -DE/DX = 0.0 ! ! R36 R(29,30) 1.085 -DE/DX = -0.0001 ! ! 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) 119.6365 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.6365 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.7269 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.974 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.9423 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.0837 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7496 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.8245 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 120.4259 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 119.8259 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.0871 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.0871 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.7496 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.4259 -DE/DX = -0.0001 ! ! A18 A(7,6,9) 118.8245 -DE/DX = 0.0001 ! ! A19 A(2,7,6) 118.974 -DE/DX = 0.0 ! ! A20 A(2,7,8) 120.9423 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.0837 -DE/DX = 0.0 ! ! A22 A(1,13,14) 119.6365 -DE/DX = 0.0 ! ! A23 A(1,13,18) 119.6365 -DE/DX = 0.0 ! ! A24 A(14,13,18) 120.7269 -DE/DX = 0.0 ! ! A25 A(13,14,15) 118.974 -DE/DX = 0.0 ! ! A26 A(13,14,23) 120.9423 -DE/DX = 0.0 ! ! A27 A(15,14,23) 120.0837 -DE/DX = 0.0 ! ! A28 A(14,15,16) 120.7496 -DE/DX = 0.0 ! ! A29 A(14,15,22) 118.8245 -DE/DX = 0.0001 ! ! A30 A(16,15,22) 120.4259 -DE/DX = -0.0001 ! ! A31 A(15,16,17) 119.8259 -DE/DX = 0.0 ! ! A32 A(15,16,21) 120.0871 -DE/DX = 0.0 ! ! A33 A(17,16,21) 120.0871 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.7496 -DE/DX = 0.0 ! ! A35 A(16,17,20) 120.4259 -DE/DX = -0.0001 ! ! A36 A(18,17,20) 118.8245 -DE/DX = 0.0001 ! ! A37 A(13,18,17) 118.974 -DE/DX = 0.0 ! ! A38 A(13,18,19) 120.9423 -DE/DX = 0.0 ! ! A39 A(17,18,19) 120.0837 -DE/DX = 0.0 ! ! A40 A(1,24,25) 119.6365 -DE/DX = 0.0 ! ! A41 A(1,24,29) 119.6365 -DE/DX = 0.0 ! ! A42 A(25,24,29) 120.7269 -DE/DX = 0.0 ! ! A43 A(24,25,26) 118.974 -DE/DX = 0.0 ! ! A44 A(24,25,34) 120.9423 -DE/DX = 0.0 ! ! A45 A(26,25,34) 120.0837 -DE/DX = 0.0 ! ! A46 A(25,26,27) 120.7496 -DE/DX = 0.0 ! ! A47 A(25,26,33) 118.8245 -DE/DX = 0.0001 ! ! A48 A(27,26,33) 120.4259 -DE/DX = -0.0001 ! ! A49 A(26,27,28) 119.8259 -DE/DX = 0.0 ! ! A50 A(26,27,32) 120.0871 -DE/DX = 0.0 ! ! A51 A(28,27,32) 120.0871 -DE/DX = 0.0 ! ! A52 A(27,28,29) 120.7496 -DE/DX = 0.0 ! ! A53 A(27,28,31) 120.4259 -DE/DX = -0.0001 ! ! A54 A(29,28,31) 118.8245 -DE/DX = 0.0001 ! ! A55 A(24,29,28) 118.974 -DE/DX = 0.0 ! ! A56 A(24,29,30) 120.9423 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.0837 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.0 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 90.0 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -90.0 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) 90.0 -DE/DX = 0.0 ! ! D6 D(2,1,13,18) -90.0 -DE/DX = 0.0 ! ! D7 D(24,1,13,14) -90.0 -DE/DX = 0.0 ! ! D8 D(24,1,13,18) 90.0 -DE/DX = 0.0 ! ! D9 D(2,1,24,25) -90.0 -DE/DX = 0.0 ! ! D10 D(2,1,24,29) 90.0 -DE/DX = 0.0 ! ! D11 D(13,1,24,25) 90.0 -DE/DX = 0.0 ! ! D12 D(13,1,24,29) -90.0 -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 1.463987 3 6 0 1.222877 0.000000 2.159710 4 6 0 1.206758 0.000000 3.553582 5 6 0 -0.000000 0.000000 4.252751 6 6 0 -1.206758 0.000000 3.553582 7 6 0 -1.222877 0.000000 2.159710 8 1 0 -2.167935 0.000000 1.626738 9 1 0 -2.151956 0.000000 4.088067 10 1 0 -0.000000 0.000000 5.337846 11 1 0 2.151956 0.000000 4.088067 12 1 0 2.167935 0.000000 1.626738 13 6 0 0.000000 1.267850 -0.731994 14 6 0 1.222877 1.870364 -1.079855 15 6 0 1.206758 3.077492 -1.776791 16 6 0 0.000000 3.682990 -2.126376 17 6 0 -1.206758 3.077492 -1.776791 18 6 0 -1.222877 1.870364 -1.079855 19 1 0 -2.167935 1.408796 -0.813369 20 1 0 -2.151956 3.540370 -2.044034 21 1 0 0.000000 4.622710 -2.668923 22 1 0 2.151956 3.540370 -2.044034 23 1 0 2.167935 1.408796 -0.813369 24 6 0 0.000000 -1.267850 -0.731994 25 6 0 1.222877 -1.870364 -1.079855 26 6 0 1.206758 -3.077492 -1.776791 27 6 0 0.000000 -3.682990 -2.126376 28 6 0 -1.206758 -3.077492 -1.776791 29 6 0 -1.222877 -1.870364 -1.079855 30 1 0 -2.167935 -1.408796 -0.813369 31 1 0 -2.151956 -3.540370 -2.044033 32 1 0 0.000000 -4.622710 -2.668923 33 1 0 2.151956 -3.540370 -2.044033 34 1 0 2.167935 -1.408796 -0.813369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463987 0.000000 3 C 2.481890 1.406932 0.000000 4 C 3.752894 2.413021 1.393965 0.000000 5 C 4.252751 2.788764 2.424097 1.394669 0.000000 6 C 3.752894 2.413021 2.801072 2.413516 1.394669 7 C 2.481890 1.406932 2.445754 2.801072 2.424097 8 H 2.710391 2.174035 3.432443 3.886037 3.405273 9 H 4.619871 3.393628 3.886909 3.400975 2.158248 10 H 5.337846 3.873859 3.405287 2.154034 1.085095 11 H 4.619871 3.393628 2.140502 1.085852 2.158248 12 H 2.710391 2.174035 1.084986 2.153274 3.405273 13 C 1.463987 2.535700 3.385974 4.629240 5.143454 14 C 2.481890 3.385974 3.740728 4.996725 5.781901 15 C 3.752894 4.629240 4.996725 6.154985 6.876235 16 C 4.252751 5.143454 5.781901 6.876235 7.365981 17 C 3.752894 4.629240 5.556089 6.611270 6.876235 18 C 2.481890 3.385974 4.469313 5.556089 5.781901 19 H 2.710391 3.445432 4.724565 5.695922 5.687726 20 H 4.619871 5.428751 6.449432 7.426202 7.537548 21 H 5.337846 6.200838 6.795629 7.845080 8.323402 22 H 4.619871 5.428751 5.573945 6.690360 7.537548 23 H 2.710391 3.445432 3.423016 4.688159 5.687726 24 C 1.463987 2.535700 3.385974 4.629240 5.143454 25 C 2.481890 3.385974 3.740728 4.996725 5.781901 26 C 3.752894 4.629240 4.996725 6.154985 6.876235 27 C 4.252751 5.143454 5.781901 6.876235 7.365981 28 C 3.752894 4.629240 5.556089 6.611270 6.876235 29 C 2.481890 3.385974 4.469313 5.556089 5.781901 30 H 2.710391 3.445432 4.724565 5.695922 5.687726 31 H 4.619871 5.428751 6.449432 7.426202 7.537548 32 H 5.337846 6.200838 6.795629 7.845080 8.323402 33 H 4.619871 5.428751 5.573945 6.690360 7.537548 34 H 2.710391 3.445432 3.423016 4.688159 5.687726 6 7 8 9 10 6 C 0.000000 7 C 1.393965 0.000000 8 H 2.153274 1.084986 0.000000 9 H 1.085852 2.140502 2.461381 0.000000 10 H 2.154034 3.405287 4.297937 2.488546 0.000000 11 H 3.400975 3.886909 4.971881 4.303912 2.488546 12 H 3.886037 3.432443 4.335870 4.971881 4.297937 13 C 4.629240 3.385974 3.445432 5.428751 6.200838 14 C 5.556089 4.469313 4.724565 6.449432 6.795629 15 C 6.611270 5.556089 5.695922 7.426202 7.845080 16 C 6.876235 5.781901 5.687726 7.537548 8.323402 17 C 6.154985 4.996725 4.688159 6.690360 7.845080 18 C 4.996725 3.740728 3.423016 5.573945 6.795629 19 H 4.688159 3.423016 2.817593 5.099906 6.672488 20 H 6.690360 5.573945 5.099906 7.080740 8.465062 21 H 7.845080 6.795629 6.672488 8.465062 9.245421 22 H 7.426202 6.449432 6.683580 8.286165 8.465062 23 H 5.695922 4.724565 5.170938 6.683580 6.672488 24 C 4.629240 3.385974 3.445432 5.428751 6.200838 25 C 5.556089 4.469313 4.724565 6.449432 6.795629 26 C 6.611270 5.556089 5.695922 7.426202 7.845080 27 C 6.876235 5.781901 5.687726 7.537548 8.323402 28 C 6.154985 4.996725 4.688159 6.690360 7.845080 29 C 4.996725 3.740728 3.423016 5.573945 6.795629 30 H 4.688159 3.423016 2.817593 5.099906 6.672488 31 H 6.690360 5.573945 5.099906 7.080740 8.465062 32 H 7.845080 6.795629 6.672488 8.465062 9.245421 33 H 7.426202 6.449432 6.683580 8.286165 8.465062 34 H 5.695922 4.724565 5.170938 6.683580 6.672488 11 12 13 14 15 11 H 0.000000 12 H 2.461381 0.000000 13 C 5.428751 3.445432 0.000000 14 C 5.573945 3.423016 1.406932 0.000000 15 C 6.690360 4.688159 2.413021 1.393965 0.000000 16 C 7.537548 5.687726 2.788764 2.424097 1.394669 17 C 7.426202 5.695922 2.413021 2.801072 2.413516 18 C 6.449432 4.724565 1.406932 2.445754 2.801072 19 H 6.683580 5.170938 2.174035 3.432443 3.886037 20 H 8.286165 6.683580 3.393628 3.886909 3.400975 21 H 8.465062 6.672488 3.873859 3.405287 2.154034 22 H 7.080740 5.099906 3.393628 2.140502 1.085852 23 H 5.099906 2.817593 2.174035 1.084986 2.153274 24 C 5.428751 3.445432 2.535700 3.385974 4.629240 25 C 5.573945 3.423016 3.385974 3.740728 4.996725 26 C 6.690360 4.688159 4.629240 4.996725 6.154985 27 C 7.537548 5.687726 5.143454 5.781901 6.876235 28 C 7.426202 5.695922 4.629240 5.556089 6.611270 29 C 6.449432 4.724565 3.385974 4.469313 5.556089 30 H 6.683580 5.170938 3.445432 4.724565 5.695922 31 H 8.286165 6.683580 5.428751 6.449432 7.426202 32 H 8.465062 6.672488 6.200838 6.795629 7.845080 33 H 7.080740 5.099906 5.428751 5.573945 6.690360 34 H 5.099906 2.817593 3.445432 3.423016 4.688159 16 17 18 19 20 16 C 0.000000 17 C 1.394669 0.000000 18 C 2.424097 1.393965 0.000000 19 H 3.405273 2.153274 1.084986 0.000000 20 H 2.158248 1.085852 2.140502 2.461381 0.000000 21 H 1.085095 2.154034 3.405287 4.297937 2.488546 22 H 2.158248 3.400975 3.886909 4.971881 4.303912 23 H 3.405273 3.886037 3.432443 4.335870 4.971881 24 C 5.143454 4.629240 3.385974 3.445432 5.428751 25 C 5.781901 5.556089 4.469313 4.724565 6.449432 26 C 6.876235 6.611270 5.556089 5.695922 7.426202 27 C 7.365981 6.876235 5.781901 5.687726 7.537548 28 C 6.876235 6.154985 4.996725 4.688159 6.690360 29 C 5.781901 4.996725 3.740728 3.423016 5.573945 30 H 5.687726 4.688159 3.423016 2.817593 5.099906 31 H 7.537548 6.690360 5.573945 5.099906 7.080740 32 H 8.323402 7.845080 6.795629 6.672488 8.465062 33 H 7.537548 7.426202 6.449432 6.683580 8.286165 34 H 5.687726 5.695922 4.724565 5.170938 6.683580 21 22 23 24 25 21 H 0.000000 22 H 2.488546 0.000000 23 H 4.297937 2.461381 0.000000 24 C 6.200838 5.428751 3.445432 0.000000 25 C 6.795629 5.573945 3.423016 1.406932 0.000000 26 C 7.845080 6.690360 4.688159 2.413021 1.393965 27 C 8.323402 7.537548 5.687726 2.788764 2.424097 28 C 7.845080 7.426202 5.695922 2.413021 2.801072 29 C 6.795629 6.449432 4.724565 1.406932 2.445754 30 H 6.672488 6.683580 5.170938 2.174035 3.432443 31 H 8.465062 8.286165 6.683580 3.393628 3.886909 32 H 9.245421 8.465062 6.672488 3.873859 3.405287 33 H 8.465062 7.080740 5.099906 3.393628 2.140502 34 H 6.672488 5.099906 2.817593 2.174035 1.084986 26 27 28 29 30 26 C 0.000000 27 C 1.394669 0.000000 28 C 2.413516 1.394669 0.000000 29 C 2.801072 2.424097 1.393965 0.000000 30 H 3.886037 3.405273 2.153274 1.084986 0.000000 31 H 3.400975 2.158248 1.085852 2.140502 2.461381 32 H 2.154034 1.085095 2.154034 3.405287 4.297937 33 H 1.085852 2.158248 3.400975 3.886909 4.971881 34 H 2.153274 3.405273 3.886037 3.432443 4.335870 31 32 33 34 31 H 0.000000 32 H 2.488546 0.000000 33 H 4.303912 2.488546 0.000000 34 H 4.971881 4.297937 2.461381 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),3SGV(C4H4)] Deg. of freedom 11 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 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 1.463987 -0.000000 3 6 0 0.000000 2.159710 1.222877 4 6 0 0.000000 3.553582 1.206758 5 6 0 0.000000 4.252751 -0.000000 6 6 0 0.000000 3.553582 -1.206758 7 6 0 0.000000 2.159710 -1.222877 8 1 0 0.000000 1.626738 -2.167935 9 1 0 0.000000 4.088067 -2.151956 10 1 0 0.000000 5.337846 -0.000000 11 1 0 -0.000000 4.088067 2.151956 12 1 0 -0.000000 1.626738 2.167935 13 6 0 1.267850 -0.731994 -0.000000 14 6 0 1.870364 -1.079855 1.222877 15 6 0 3.077492 -1.776791 1.206758 16 6 0 3.682990 -2.126376 -0.000000 17 6 0 3.077492 -1.776791 -1.206758 18 6 0 1.870364 -1.079855 -1.222877 19 1 0 1.408796 -0.813369 -2.167935 20 1 0 3.540370 -2.044034 -2.151956 21 1 0 4.622710 -2.668923 -0.000000 22 1 0 3.540370 -2.044034 2.151956 23 1 0 1.408796 -0.813369 2.167935 24 6 0 -1.267850 -0.731994 -0.000000 25 6 0 -1.870364 -1.079855 1.222877 26 6 0 -3.077492 -1.776791 1.206758 27 6 0 -3.682990 -2.126376 -0.000000 28 6 0 -3.077492 -1.776791 -1.206758 29 6 0 -1.870364 -1.079855 -1.222877 30 1 0 -1.408796 -0.813369 -2.167935 31 1 0 -3.540370 -2.044034 -2.151956 32 1 0 -4.622710 -2.668923 -0.000000 33 1 0 -3.540370 -2.044034 2.151956 34 1 0 -1.408796 -0.813369 2.167935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3723700 0.3723700 0.2321979 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C19H15(1+)\BESSELMAN\10-Apr- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C19H15(+1) perpe ndicular trityl D3h\\1,1\C,0.0000000009,0.0000000024,0.0000000045\C,-0 .0000000014,0.0000000078,1.463987099\C,1.222877023,0.0000000113,2.1597 101488\C,1.2067579676,0.0000000164,3.5535821477\C,-0.0000000059,0.0000 00018,4.2527510993\C,-1.2067579772,0.0000000146,3.5535821438\C,-1.2228 770281,0.0000000095,2.1597101448\H,-2.1679349564,0.0000000068,1.626738 0136\H,-2.1519560553,0.0000000158,4.0880670127\H,-0.0000000077,0.00000 0022,5.3378460993\H,2.151956044,0.000000019,4.0880670197\H,2.167934953 ,0.00000001,1.6267380206\C,0.0000000012,1.2678500144,-0.7319935474\C,1 .2228770269,1.8703638474,-1.0798550715\C,1.2067579739,3.0774924055,-1. 7767910754\C,0.0000000017,3.6829904787,-2.1263755564\C,-1.2067579708,3 .0774924038,-1.7767910793\C,-1.2228770242,1.8703638456,-1.0798550755\H ,-2.1679349535,1.408796442,-0.8133690104\H,-2.151956048,3.5403698779,- 2.0440335178\H,0.0000000018,4.6227103122,-2.6689230598\H,2.1519560513, 3.5403698811,-2.0440335108\H,2.1679349559,1.4087964452,-0.8133690034\C ,0.0000000031,-1.2678500149,-0.7319935381\C,1.2228770296,-1.8703638486 ,-1.0798550578\C,1.2067579784,-3.0774924119,-1.7767910529\C,0.00000000 71,-3.6829904894,-2.1263755294\C,-1.2067579663,-3.0774924137,-1.776791 0568\C,-1.2228770215,-1.8703638504,-1.0798550618\H,-2.1679349514,-1.40 87964463,-0.8133690001\H,-2.1519560428,-3.5403698911,-2.0440334919\H,0 .0000000087,-4.6227103269,-2.668923026\H,2.1519560565,-3.540369888,-2. 0440334849\H,2.167934958,-1.4087964431,-0.8133689931\\Version=ES64L-G1 6RevC.01\State=1-A1'\HF=-732.73972\RMSD=9.276e-09\RMSF=4.506e-05\Dipol e=0.,0.,0.\Quadrupole=-3.0585359,1.529268,1.529268,0.,0.,0.\PG=D03H [O (C1),3C2(.C1C1H1),3SGV(C4H4)]\\@ The archive entry for this job was punched. IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 3 minutes 4.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 10 11:32:25 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-13362/473913/Gau-2811.chk" ----------------------------------- C19H15(+1) perpendicular trityl D3h ----------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000000009,0.0000000024,0.0000000045 C,0,-0.0000000014,0.0000000078,1.463987099 C,0,1.222877023,0.0000000113,2.1597101488 C,0,1.2067579676,0.0000000164,3.5535821477 C,0,-0.0000000059,0.000000018,4.2527510993 C,0,-1.2067579772,0.0000000146,3.5535821438 C,0,-1.2228770281,0.0000000095,2.1597101448 H,0,-2.1679349564,0.0000000068,1.6267380136 H,0,-2.1519560553,0.0000000158,4.0880670127 H,0,-0.0000000077,0.000000022,5.3378460993 H,0,2.151956044,0.000000019,4.0880670197 H,0,2.167934953,0.00000001,1.6267380206 C,0,0.0000000012,1.2678500144,-0.7319935474 C,0,1.2228770269,1.8703638474,-1.0798550715 C,0,1.2067579739,3.0774924055,-1.7767910754 C,0,0.0000000017,3.6829904787,-2.1263755564 C,0,-1.2067579708,3.0774924038,-1.7767910793 C,0,-1.2228770242,1.8703638456,-1.0798550755 H,0,-2.1679349535,1.408796442,-0.8133690104 H,0,-2.151956048,3.5403698779,-2.0440335178 H,0,0.0000000018,4.6227103122,-2.6689230598 H,0,2.1519560513,3.5403698811,-2.0440335108 H,0,2.1679349559,1.4087964452,-0.8133690034 C,0,0.0000000031,-1.2678500149,-0.7319935381 C,0,1.2228770296,-1.8703638486,-1.0798550578 C,0,1.2067579784,-3.0774924119,-1.7767910529 C,0,0.0000000071,-3.6829904894,-2.1263755294 C,0,-1.2067579663,-3.0774924137,-1.7767910568 C,0,-1.2228770215,-1.8703638504,-1.0798550618 H,0,-2.1679349514,-1.4087964463,-0.8133690001 H,0,-2.1519560428,-3.5403698911,-2.0440334919 H,0,0.0000000087,-4.6227103269,-2.668923026 H,0,2.1519560565,-3.540369888,-2.0440334849 H,0,2.167934958,-1.4087964431,-0.8133689931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.464 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.464 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4069 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4069 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.394 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.085 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3947 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0859 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3947 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.394 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.085 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4069 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.4069 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.394 calculate D2E/DX2 analytically ! ! R18 R(14,23) 1.085 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3947 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3947 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.0851 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.394 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0859 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.085 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.4069 calculate D2E/DX2 analytically ! ! R27 R(24,29) 1.4069 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.394 calculate D2E/DX2 analytically ! ! R29 R(25,34) 1.085 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.3947 calculate D2E/DX2 analytically ! ! R31 R(26,33) 1.0859 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.3947 calculate D2E/DX2 analytically ! ! R33 R(27,32) 1.0851 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.394 calculate D2E/DX2 analytically ! ! R35 R(28,31) 1.0859 calculate D2E/DX2 analytically ! ! R36 R(29,30) 1.085 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) 119.6365 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.6365 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.7269 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.974 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.9423 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.0837 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7496 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 118.8245 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4259 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.8259 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.0871 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 120.0871 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.7496 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 120.4259 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 118.8245 calculate D2E/DX2 analytically ! ! A19 A(2,7,6) 118.974 calculate D2E/DX2 analytically ! ! A20 A(2,7,8) 120.9423 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 120.0837 calculate D2E/DX2 analytically ! ! A22 A(1,13,14) 119.6365 calculate D2E/DX2 analytically ! ! A23 A(1,13,18) 119.6365 calculate D2E/DX2 analytically ! ! A24 A(14,13,18) 120.7269 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 118.974 calculate D2E/DX2 analytically ! ! A26 A(13,14,23) 120.9423 calculate D2E/DX2 analytically ! ! A27 A(15,14,23) 120.0837 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 120.7496 calculate D2E/DX2 analytically ! ! A29 A(14,15,22) 118.8245 calculate D2E/DX2 analytically ! ! A30 A(16,15,22) 120.4259 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 119.8259 calculate D2E/DX2 analytically ! ! A32 A(15,16,21) 120.0871 calculate D2E/DX2 analytically ! ! A33 A(17,16,21) 120.0871 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.7496 calculate D2E/DX2 analytically ! ! A35 A(16,17,20) 120.4259 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 118.8245 calculate D2E/DX2 analytically ! ! A37 A(13,18,17) 118.974 calculate D2E/DX2 analytically ! ! A38 A(13,18,19) 120.9423 calculate D2E/DX2 analytically ! ! A39 A(17,18,19) 120.0837 calculate D2E/DX2 analytically ! ! A40 A(1,24,25) 119.6365 calculate D2E/DX2 analytically ! ! A41 A(1,24,29) 119.6365 calculate D2E/DX2 analytically ! ! A42 A(25,24,29) 120.7269 calculate D2E/DX2 analytically ! ! A43 A(24,25,26) 118.974 calculate D2E/DX2 analytically ! ! A44 A(24,25,34) 120.9423 calculate D2E/DX2 analytically ! ! A45 A(26,25,34) 120.0837 calculate D2E/DX2 analytically ! ! A46 A(25,26,27) 120.7496 calculate D2E/DX2 analytically ! ! A47 A(25,26,33) 118.8245 calculate D2E/DX2 analytically ! ! A48 A(27,26,33) 120.4259 calculate D2E/DX2 analytically ! ! A49 A(26,27,28) 119.8259 calculate D2E/DX2 analytically ! ! A50 A(26,27,32) 120.0871 calculate D2E/DX2 analytically ! ! A51 A(28,27,32) 120.0871 calculate D2E/DX2 analytically ! ! A52 A(27,28,29) 120.7496 calculate D2E/DX2 analytically ! ! A53 A(27,28,31) 120.4259 calculate D2E/DX2 analytically ! ! A54 A(29,28,31) 118.8245 calculate D2E/DX2 analytically ! ! A55 A(24,29,28) 118.974 calculate D2E/DX2 analytically ! ! A56 A(24,29,30) 120.9423 calculate D2E/DX2 analytically ! ! A57 A(28,29,30) 120.0837 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -90.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 90.0 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) 90.0 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) -90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,14) 90.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,18) -90.0 calculate D2E/DX2 analytically ! ! D7 D(24,1,13,14) -90.0 calculate D2E/DX2 analytically ! ! D8 D(24,1,13,18) 90.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,24,25) -90.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,24,29) 90.0 calculate D2E/DX2 analytically ! ! D11 D(13,1,24,25) 90.0 calculate D2E/DX2 analytically ! ! D12 D(13,1,24,29) -90.0 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 1.463987 3 6 0 1.222877 0.000000 2.159710 4 6 0 1.206758 0.000000 3.553582 5 6 0 -0.000000 0.000000 4.252751 6 6 0 -1.206758 0.000000 3.553582 7 6 0 -1.222877 0.000000 2.159710 8 1 0 -2.167935 0.000000 1.626738 9 1 0 -2.151956 0.000000 4.088067 10 1 0 -0.000000 0.000000 5.337846 11 1 0 2.151956 0.000000 4.088067 12 1 0 2.167935 0.000000 1.626738 13 6 0 0.000000 1.267850 -0.731994 14 6 0 1.222877 1.870364 -1.079855 15 6 0 1.206758 3.077492 -1.776791 16 6 0 0.000000 3.682990 -2.126376 17 6 0 -1.206758 3.077492 -1.776791 18 6 0 -1.222877 1.870364 -1.079855 19 1 0 -2.167935 1.408796 -0.813369 20 1 0 -2.151956 3.540370 -2.044034 21 1 0 0.000000 4.622710 -2.668923 22 1 0 2.151956 3.540370 -2.044034 23 1 0 2.167935 1.408796 -0.813369 24 6 0 0.000000 -1.267850 -0.731994 25 6 0 1.222877 -1.870364 -1.079855 26 6 0 1.206758 -3.077492 -1.776791 27 6 0 0.000000 -3.682990 -2.126376 28 6 0 -1.206758 -3.077492 -1.776791 29 6 0 -1.222877 -1.870364 -1.079855 30 1 0 -2.167935 -1.408796 -0.813369 31 1 0 -2.151956 -3.540370 -2.044033 32 1 0 0.000000 -4.622710 -2.668923 33 1 0 2.151956 -3.540370 -2.044033 34 1 0 2.167935 -1.408796 -0.813369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463987 0.000000 3 C 2.481890 1.406932 0.000000 4 C 3.752894 2.413021 1.393965 0.000000 5 C 4.252751 2.788764 2.424097 1.394669 0.000000 6 C 3.752894 2.413021 2.801072 2.413516 1.394669 7 C 2.481890 1.406932 2.445754 2.801072 2.424097 8 H 2.710391 2.174035 3.432443 3.886037 3.405273 9 H 4.619871 3.393628 3.886909 3.400975 2.158248 10 H 5.337846 3.873859 3.405287 2.154034 1.085095 11 H 4.619871 3.393628 2.140502 1.085852 2.158248 12 H 2.710391 2.174035 1.084986 2.153274 3.405273 13 C 1.463987 2.535700 3.385974 4.629240 5.143454 14 C 2.481890 3.385974 3.740728 4.996725 5.781901 15 C 3.752894 4.629240 4.996725 6.154985 6.876235 16 C 4.252751 5.143454 5.781901 6.876235 7.365981 17 C 3.752894 4.629240 5.556089 6.611270 6.876235 18 C 2.481890 3.385974 4.469313 5.556089 5.781901 19 H 2.710391 3.445432 4.724565 5.695922 5.687726 20 H 4.619871 5.428751 6.449432 7.426202 7.537548 21 H 5.337846 6.200838 6.795629 7.845080 8.323402 22 H 4.619871 5.428751 5.573945 6.690360 7.537548 23 H 2.710391 3.445432 3.423016 4.688159 5.687726 24 C 1.463987 2.535700 3.385974 4.629240 5.143454 25 C 2.481890 3.385974 3.740728 4.996725 5.781901 26 C 3.752894 4.629240 4.996725 6.154985 6.876235 27 C 4.252751 5.143454 5.781901 6.876235 7.365981 28 C 3.752894 4.629240 5.556089 6.611270 6.876235 29 C 2.481890 3.385974 4.469313 5.556089 5.781901 30 H 2.710391 3.445432 4.724565 5.695922 5.687726 31 H 4.619871 5.428751 6.449432 7.426202 7.537548 32 H 5.337846 6.200838 6.795629 7.845080 8.323402 33 H 4.619871 5.428751 5.573945 6.690360 7.537548 34 H 2.710391 3.445432 3.423016 4.688159 5.687726 6 7 8 9 10 6 C 0.000000 7 C 1.393965 0.000000 8 H 2.153274 1.084986 0.000000 9 H 1.085852 2.140502 2.461381 0.000000 10 H 2.154034 3.405287 4.297937 2.488546 0.000000 11 H 3.400975 3.886909 4.971881 4.303912 2.488546 12 H 3.886037 3.432443 4.335870 4.971881 4.297937 13 C 4.629240 3.385974 3.445432 5.428751 6.200838 14 C 5.556089 4.469313 4.724565 6.449432 6.795629 15 C 6.611270 5.556089 5.695922 7.426202 7.845080 16 C 6.876235 5.781901 5.687726 7.537548 8.323402 17 C 6.154985 4.996725 4.688159 6.690360 7.845080 18 C 4.996725 3.740728 3.423016 5.573945 6.795629 19 H 4.688159 3.423016 2.817593 5.099906 6.672488 20 H 6.690360 5.573945 5.099906 7.080740 8.465062 21 H 7.845080 6.795629 6.672488 8.465062 9.245421 22 H 7.426202 6.449432 6.683580 8.286165 8.465062 23 H 5.695922 4.724565 5.170938 6.683580 6.672488 24 C 4.629240 3.385974 3.445432 5.428751 6.200838 25 C 5.556089 4.469313 4.724565 6.449432 6.795629 26 C 6.611270 5.556089 5.695922 7.426202 7.845080 27 C 6.876235 5.781901 5.687726 7.537548 8.323402 28 C 6.154985 4.996725 4.688159 6.690360 7.845080 29 C 4.996725 3.740728 3.423016 5.573945 6.795629 30 H 4.688159 3.423016 2.817593 5.099906 6.672488 31 H 6.690360 5.573945 5.099906 7.080740 8.465062 32 H 7.845080 6.795629 6.672488 8.465062 9.245421 33 H 7.426202 6.449432 6.683580 8.286165 8.465062 34 H 5.695922 4.724565 5.170938 6.683580 6.672488 11 12 13 14 15 11 H 0.000000 12 H 2.461381 0.000000 13 C 5.428751 3.445432 0.000000 14 C 5.573945 3.423016 1.406932 0.000000 15 C 6.690360 4.688159 2.413021 1.393965 0.000000 16 C 7.537548 5.687726 2.788764 2.424097 1.394669 17 C 7.426202 5.695922 2.413021 2.801072 2.413516 18 C 6.449432 4.724565 1.406932 2.445754 2.801072 19 H 6.683580 5.170938 2.174035 3.432443 3.886037 20 H 8.286165 6.683580 3.393628 3.886909 3.400975 21 H 8.465062 6.672488 3.873859 3.405287 2.154034 22 H 7.080740 5.099906 3.393628 2.140502 1.085852 23 H 5.099906 2.817593 2.174035 1.084986 2.153274 24 C 5.428751 3.445432 2.535700 3.385974 4.629240 25 C 5.573945 3.423016 3.385974 3.740728 4.996725 26 C 6.690360 4.688159 4.629240 4.996725 6.154985 27 C 7.537548 5.687726 5.143454 5.781901 6.876235 28 C 7.426202 5.695922 4.629240 5.556089 6.611270 29 C 6.449432 4.724565 3.385974 4.469313 5.556089 30 H 6.683580 5.170938 3.445432 4.724565 5.695922 31 H 8.286165 6.683580 5.428751 6.449432 7.426202 32 H 8.465062 6.672488 6.200838 6.795629 7.845080 33 H 7.080740 5.099906 5.428751 5.573945 6.690360 34 H 5.099906 2.817593 3.445432 3.423016 4.688159 16 17 18 19 20 16 C 0.000000 17 C 1.394669 0.000000 18 C 2.424097 1.393965 0.000000 19 H 3.405273 2.153274 1.084986 0.000000 20 H 2.158248 1.085852 2.140502 2.461381 0.000000 21 H 1.085095 2.154034 3.405287 4.297937 2.488546 22 H 2.158248 3.400975 3.886909 4.971881 4.303912 23 H 3.405273 3.886037 3.432443 4.335870 4.971881 24 C 5.143454 4.629240 3.385974 3.445432 5.428751 25 C 5.781901 5.556089 4.469313 4.724565 6.449432 26 C 6.876235 6.611270 5.556089 5.695922 7.426202 27 C 7.365981 6.876235 5.781901 5.687726 7.537548 28 C 6.876235 6.154985 4.996725 4.688159 6.690360 29 C 5.781901 4.996725 3.740728 3.423016 5.573945 30 H 5.687726 4.688159 3.423016 2.817593 5.099906 31 H 7.537548 6.690360 5.573945 5.099906 7.080740 32 H 8.323402 7.845080 6.795629 6.672488 8.465062 33 H 7.537548 7.426202 6.449432 6.683580 8.286165 34 H 5.687726 5.695922 4.724565 5.170938 6.683580 21 22 23 24 25 21 H 0.000000 22 H 2.488546 0.000000 23 H 4.297937 2.461381 0.000000 24 C 6.200838 5.428751 3.445432 0.000000 25 C 6.795629 5.573945 3.423016 1.406932 0.000000 26 C 7.845080 6.690360 4.688159 2.413021 1.393965 27 C 8.323402 7.537548 5.687726 2.788764 2.424097 28 C 7.845080 7.426202 5.695922 2.413021 2.801072 29 C 6.795629 6.449432 4.724565 1.406932 2.445754 30 H 6.672488 6.683580 5.170938 2.174035 3.432443 31 H 8.465062 8.286165 6.683580 3.393628 3.886909 32 H 9.245421 8.465062 6.672488 3.873859 3.405287 33 H 8.465062 7.080740 5.099906 3.393628 2.140502 34 H 6.672488 5.099906 2.817593 2.174035 1.084986 26 27 28 29 30 26 C 0.000000 27 C 1.394669 0.000000 28 C 2.413516 1.394669 0.000000 29 C 2.801072 2.424097 1.393965 0.000000 30 H 3.886037 3.405273 2.153274 1.084986 0.000000 31 H 3.400975 2.158248 1.085852 2.140502 2.461381 32 H 2.154034 1.085095 2.154034 3.405287 4.297937 33 H 1.085852 2.158248 3.400975 3.886909 4.971881 34 H 2.153274 3.405273 3.886037 3.432443 4.335870 31 32 33 34 31 H 0.000000 32 H 2.488546 0.000000 33 H 4.303912 2.488546 0.000000 34 H 4.971881 4.297937 2.461381 0.000000 Stoichiometry C19H15(1+) Framework group D3H[O(C),3C2(.CCH),3SGV(C4H4)] Deg. of freedom 11 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 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 1.463987 0.000000 3 6 0 0.000000 2.159710 1.222877 4 6 0 0.000000 3.553582 1.206758 5 6 0 0.000000 4.252751 0.000000 6 6 0 0.000000 3.553582 -1.206758 7 6 0 0.000000 2.159710 -1.222877 8 1 0 0.000000 1.626738 -2.167935 9 1 0 0.000000 4.088067 -2.151956 10 1 0 0.000000 5.337846 0.000000 11 1 0 -0.000000 4.088067 2.151956 12 1 0 -0.000000 1.626738 2.167935 13 6 0 1.267850 -0.731994 0.000000 14 6 0 1.870364 -1.079855 1.222877 15 6 0 3.077492 -1.776791 1.206758 16 6 0 3.682990 -2.126376 0.000000 17 6 0 3.077492 -1.776791 -1.206758 18 6 0 1.870364 -1.079855 -1.222877 19 1 0 1.408796 -0.813369 -2.167935 20 1 0 3.540370 -2.044034 -2.151956 21 1 0 4.622710 -2.668923 0.000000 22 1 0 3.540370 -2.044034 2.151956 23 1 0 1.408796 -0.813369 2.167935 24 6 0 -1.267850 -0.731994 0.000000 25 6 0 -1.870364 -1.079855 1.222877 26 6 0 -3.077492 -1.776791 1.206758 27 6 0 -3.682990 -2.126376 0.000000 28 6 0 -3.077492 -1.776791 -1.206758 29 6 0 -1.870364 -1.079855 -1.222877 30 1 0 -1.408796 -0.813369 -2.167935 31 1 0 -3.540370 -2.044034 -2.151956 32 1 0 -4.622710 -2.668923 0.000000 33 1 0 -3.540370 -2.044034 2.151956 34 1 0 -1.408796 -0.813369 2.167935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3723700 0.3723700 0.2321979 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A1 symmetry. There are 53 symmetry adapted cartesian basis functions of A2 symmetry. There are 75 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 53 symmetry adapted basis functions of A2 symmetry. There are 75 symmetry adapted basis functions of B1 symmetry. There are 77 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 1253.9095927470 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= 4.72D-04 NBF= 110 53 75 77 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 110 53 75 77 Initial guess from the checkpoint file: "/scratch/webmo-13362/473913/Gau-2811.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") (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A2') Virtual (A2") (E') (E') (E") (E") (A1") (A2') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (E") (E") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E") (E") (A2") (A2') (E') (E') (E') (E') (A1") (A1') (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A2") (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A1") (E") (E") (E') (E') (A2') (E') (E') (A1') (E") (E") (A1") (A2") (E') (E') (E") (E") (A2') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (E") (E") (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A2") (E") (E") (A1') (A2') (E') (E') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (A1") (E") (E") (A2') (A2') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (E") (E") (A1") (A1') (A2") (E') (E') (E") (E") (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -732.739720009 A.U. after 1 cycles NFock= 1 Conv=0.47D-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 smallest alpha delta epsilon is 0.66259673D-01 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= 2.72D+02 6.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.95D-14 3.70D-09 XBig12= 1.02D+02 2.25D+00. 27 vectors produced by pass 2 Test12= 5.95D-14 3.70D-09 XBig12= 7.74D+00 4.48D-01. 27 vectors produced by pass 3 Test12= 5.95D-14 3.70D-09 XBig12= 8.94D-01 2.00D-01. 27 vectors produced by pass 4 Test12= 5.95D-14 3.70D-09 XBig12= 3.43D-02 4.88D-02. 27 vectors produced by pass 5 Test12= 5.95D-14 3.70D-09 XBig12= 3.56D-04 4.80D-03. 26 vectors produced by pass 6 Test12= 5.95D-14 3.70D-09 XBig12= 3.91D-06 4.39D-04. 19 vectors produced by pass 7 Test12= 5.95D-14 3.70D-09 XBig12= 6.07D-08 5.66D-05. 12 vectors produced by pass 8 Test12= 5.95D-14 3.70D-09 XBig12= 7.07D-10 4.33D-06. 4 vectors produced by pass 9 Test12= 5.95D-14 3.70D-09 XBig12= 7.76D-12 4.39D-07. 1 vectors produced by pass 10 Test12= 5.95D-14 3.70D-09 XBig12= 6.60D-14 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 6.58D-15 Solved reduced A of dimension 224 with 27 vectors. Isotropic polarizability for W= 0.000000 188.67 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') (E") (E") (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") (E') (E') (E") (E") (A1") (A2') Virtual (A2") (E') (E') (E") (E") (A1") (A2') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (E") (E") (E") (E") (A1') (E') (E') (A2") (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (E') (E') (A2") (A1") (A1') (E') (E') (E") (E") (E") (E") (A2") (A2') (E') (E') (E') (E') (A1") (A1') (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (A2") (E") (E") (E') (E') (A1') (E') (E') (E") (E") (A2") (E') (E') (E") (E") (A1') (A2") (E") (E") (E') (E') (A1') (E") (E") (A2") (A1') (E') (E') (A2") (A1') (A1") (E") (E") (E') (E') (A2') (E') (E') (A1') (E") (E") (A1") (A2") (E') (E') (E") (E") (A2') (A1") (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (A1') (E') (E') (E") (E") (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A2") (E") (E") (A1') (A2') (E') (E') (E") (E") (A1") (A2") (E') (E') (E") (E") (E') (E') (A1") (E") (E") (A2') (A2') (A1') (E') (E') (E') (E') (A1') (A2") (E") (E") (E') (E') (E") (E") (A1") (A1') (A2") (E') (E') (E") (E") (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') (A2") (E") (E") (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. 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0.55567 0.61065 0.61547 Alpha virt. eigenvalues -- 0.61729 0.61729 0.62034 0.62034 0.62126 Alpha virt. eigenvalues -- 0.65341 0.68136 0.71421 0.71421 0.71876 Alpha virt. eigenvalues -- 0.72266 0.72266 0.72547 0.72628 0.72891 Alpha virt. eigenvalues -- 0.72891 0.73416 0.76774 0.76774 0.77804 Alpha virt. eigenvalues -- 0.77804 0.78965 0.81960 0.81960 0.81975 Alpha virt. eigenvalues -- 0.81975 0.82950 0.85579 0.85579 0.86400 Alpha virt. eigenvalues -- 0.86400 0.88409 0.90824 0.97521 0.97521 Alpha virt. eigenvalues -- 0.99057 0.99057 1.00703 1.01082 1.01082 Alpha virt. eigenvalues -- 1.03396 1.04204 1.04843 1.04843 1.06597 Alpha virt. eigenvalues -- 1.10230 1.10952 1.14141 1.14141 1.21413 Alpha virt. eigenvalues -- 1.21413 1.28560 1.29421 1.29421 1.30940 Alpha virt. eigenvalues -- 1.31877 1.31877 1.32957 1.33057 1.33488 Alpha virt. eigenvalues -- 1.33488 1.34223 1.34223 1.35377 1.36963 Alpha virt. eigenvalues -- 1.37143 1.37143 1.41175 1.41175 1.46169 Alpha virt. eigenvalues -- 1.59064 1.60422 1.60422 1.63445 1.66603 Alpha virt. eigenvalues -- 1.66603 1.66695 1.66695 1.68768 1.75162 Alpha virt. eigenvalues -- 1.76153 1.76153 1.76390 1.76390 1.77970 Alpha virt. eigenvalues -- 1.77970 1.80077 1.80077 1.81002 1.81643 Alpha virt. eigenvalues -- 1.83623 1.83623 1.90020 1.90020 1.90787 Alpha virt. eigenvalues -- 1.91111 1.97583 1.97583 1.97778 1.98726 Alpha virt. eigenvalues -- 2.00596 2.00596 2.00671 2.00671 2.01268 Alpha virt. eigenvalues -- 2.01563 2.09386 2.09386 2.10276 2.10276 Alpha virt. eigenvalues -- 2.13758 2.13758 2.15015 2.16105 2.16105 Alpha virt. eigenvalues -- 2.16376 2.17323 2.20351 2.26238 2.26238 Alpha virt. eigenvalues -- 2.37309 2.37309 2.38345 2.43399 2.43550 Alpha virt. eigenvalues -- 2.43550 2.48382 2.48382 2.50101 2.50101 Alpha virt. eigenvalues -- 2.50371 2.55025 2.56744 2.57359 2.57359 Alpha virt. eigenvalues -- 2.57978 2.57978 2.59196 2.59341 2.63114 Alpha virt. eigenvalues -- 2.63114 2.67935 2.67935 2.68122 2.81331 Alpha virt. eigenvalues -- 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0.000023 0.000917 0.000945 20 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 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 0.000917 0.000023 0.000000 0.000001 -0.000027 -0.000001 24 C 0.516122 -0.017995 -0.031970 -0.017995 0.516122 -0.054423 25 C 4.921706 0.533493 -0.041021 -0.045453 -0.026558 0.003817 26 C 0.533493 4.822206 0.550079 -0.020662 -0.045453 0.000350 27 C -0.041021 0.550079 4.816091 0.550079 -0.041021 0.004168 28 C -0.045453 -0.020662 0.550079 4.822206 0.533493 -0.030530 29 C -0.026558 -0.045453 -0.041021 0.533493 4.921706 0.365382 30 H 0.003817 0.000350 0.004168 -0.030530 0.365382 0.555400 31 H 0.000999 0.003962 -0.035049 0.362732 -0.038306 -0.004562 32 H 0.004728 -0.038402 0.365457 -0.038402 0.004728 -0.000150 33 H -0.038306 0.362732 -0.035049 0.003962 0.000999 0.000014 34 H 0.365382 -0.030530 0.004168 0.000350 0.003817 -0.000124 31 32 33 34 1 C -0.000165 0.000005 -0.000165 -0.007839 2 C -0.000001 0.000000 -0.000001 -0.000327 3 C 0.000000 -0.000000 0.000000 0.000917 4 C -0.000000 -0.000000 0.000000 0.000023 5 C -0.000000 0.000000 -0.000000 0.000000 6 C 0.000000 -0.000000 -0.000000 0.000001 7 C 0.000000 -0.000000 0.000000 -0.000027 8 H -0.000001 -0.000000 -0.000000 -0.000001 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 -0.000001 12 H -0.000000 -0.000000 -0.000001 0.000945 13 C -0.000001 0.000000 -0.000001 -0.000327 14 C 0.000000 -0.000000 0.000000 0.000917 15 C -0.000000 -0.000000 0.000000 0.000023 16 C -0.000000 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 0.000001 18 C 0.000000 -0.000000 0.000000 -0.000027 19 H -0.000001 -0.000000 -0.000000 -0.000001 20 H -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 -0.000001 23 H -0.000000 -0.000000 -0.000001 0.000945 24 C 0.003739 0.000569 0.003739 -0.054423 25 C 0.000999 0.004728 -0.038306 0.365382 26 C 0.003962 -0.038402 0.362732 -0.030530 27 C -0.035049 0.365457 -0.035049 0.004168 28 C 0.362732 -0.038402 0.003962 0.000350 29 C -0.038306 0.004728 0.000999 0.003817 30 H -0.004562 -0.000150 0.000014 -0.000124 31 H 0.527124 -0.004749 -0.000142 0.000014 32 H -0.004749 0.527988 -0.004749 -0.000150 33 H -0.000142 -0.004749 0.527124 -0.004562 34 H 0.000014 -0.000150 -0.004562 0.555400 Mulliken charges: 1 1 C -0.038731 2 C 0.114487 3 C -0.147107 4 C -0.125133 5 C -0.106565 6 C -0.125133 7 C -0.147107 8 H 0.165434 9 H 0.184404 10 H 0.183126 11 H 0.184404 12 H 0.165434 13 C 0.114487 14 C -0.147107 15 C -0.125133 16 C -0.106565 17 C -0.125133 18 C -0.147107 19 H 0.165434 20 H 0.184404 21 H 0.183126 22 H 0.184404 23 H 0.165434 24 C 0.114487 25 C -0.147107 26 C -0.125133 27 C -0.106565 28 C -0.125133 29 C -0.147107 30 H 0.165434 31 H 0.184404 32 H 0.183126 33 H 0.184404 34 H 0.165434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038731 2 C 0.114487 3 C 0.018326 4 C 0.059271 5 C 0.076562 6 C 0.059271 7 C 0.018326 13 C 0.114487 14 C 0.018326 15 C 0.059271 16 C 0.076562 17 C 0.059271 18 C 0.018326 24 C 0.114487 25 C 0.018326 26 C 0.059271 27 C 0.076562 28 C 0.059271 29 C 0.018326 APT charges: 1 1 C 1.149848 2 C -0.369393 3 C 0.008759 4 C -0.003098 5 C 0.023467 6 C -0.003098 7 C 0.008759 8 H 0.058293 9 H 0.054351 10 H 0.059373 11 H 0.054351 12 H 0.058293 13 C -0.369408 14 C 0.008759 15 C -0.003090 16 C 0.023454 17 C -0.003090 18 C 0.008759 19 H 0.058295 20 H 0.054351 21 H 0.059376 22 H 0.054351 23 H 0.058295 24 C -0.369408 25 C 0.008759 26 C -0.003090 27 C 0.023454 28 C -0.003090 29 C 0.008759 30 H 0.058295 31 H 0.054351 32 H 0.059376 33 H 0.054351 34 H 0.058295 Sum of APT charges = 1.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.149848 2 C -0.369393 3 C 0.067051 4 C 0.051252 5 C 0.082840 6 C 0.051253 7 C 0.067051 13 C -0.369408 14 C 0.067054 15 C 0.051261 16 C 0.082830 17 C 0.051261 18 C 0.067054 24 C -0.369408 25 C 0.067054 26 C 0.051261 27 C 0.082830 28 C 0.051261 29 C 0.067054 Electronic spatial extent (au): = 5000.7929 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= -77.7436 YY= -77.7436 ZZ= -83.9143 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0569 YY= 2.0569 ZZ= -4.1138 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 102.4136 ZZZ= -0.0000 XYY= 0.0000 XXY= -102.4136 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2447.5167 YYYY= -2447.5167 ZZZZ= -741.6936 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -815.8389 XXZZ= -534.9602 YYZZ= -534.9602 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.253909592747D+03 E-N=-4.184616802976D+03 KE= 7.254779587512D+02 Symmetry A1 KE= 3.299164904729D+02 Symmetry A2 KE= 8.248022259476D+01 Symmetry B1 KE= 1.556048352188D+02 Symmetry B2 KE= 1.574764104648D+02 Exact polarizability: 190.765 0.000 190.765 0.000 0.000 184.493 Approx polarizability: 271.447 -0.000 271.447 -0.000 -0.000 364.524 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 --- -265.7676 -265.7676 -244.0872 -3.6590 -1.2390 -1.2385 Low frequencies --- -0.0040 0.0089 0.0347 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.1062783 14.1060192 1.8166976 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E" E" A1" Frequencies -- -265.7676 -265.7676 -244.0872 Red. masses -- 5.1256 5.1256 4.0601 Frc consts -- 0.2133 0.2133 0.1425 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 0.24 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 0.09 0.15 0.23 0.00 0.00 0.20 0.00 0.00 4 6 -0.00 0.09 0.05 0.07 0.00 0.00 0.07 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 -0.09 0.05 -0.07 -0.00 0.00 -0.07 -0.00 0.00 7 6 0.00 -0.09 0.15 -0.23 -0.00 0.00 -0.20 -0.00 0.00 8 1 0.00 -0.15 0.18 -0.35 -0.00 0.00 -0.34 -0.00 0.00 9 1 0.00 -0.16 0.01 -0.05 -0.00 0.00 -0.08 -0.00 0.00 10 1 -0.00 -0.00 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.16 0.01 0.05 0.00 0.00 0.08 0.00 0.00 12 1 -0.00 0.15 0.18 0.35 0.00 0.00 0.34 0.00 0.00 13 6 0.00 -0.00 -0.12 -0.00 -0.00 0.20 0.00 -0.00 -0.00 14 6 0.06 0.19 -0.08 0.12 0.06 0.13 -0.10 -0.18 0.00 15 6 -0.01 0.07 -0.03 0.08 -0.01 0.04 -0.03 -0.06 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.01 -0.07 -0.03 -0.08 0.01 0.04 0.03 0.06 -0.00 18 6 -0.06 -0.19 -0.08 -0.12 -0.06 0.13 0.10 0.18 -0.00 19 1 -0.09 -0.30 -0.09 -0.20 -0.09 0.16 0.17 0.29 -0.00 20 1 0.05 -0.08 -0.00 -0.13 0.04 0.01 0.04 0.07 -0.00 21 1 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.00 22 1 -0.05 0.08 -0.00 0.13 -0.04 0.01 -0.04 -0.07 0.00 23 1 0.09 0.30 -0.09 0.20 0.09 0.16 -0.17 -0.29 0.00 24 6 -0.00 -0.00 -0.12 -0.00 0.00 -0.21 0.00 0.00 0.00 25 6 -0.06 0.19 -0.07 0.12 -0.06 -0.13 -0.10 0.18 -0.00 26 6 0.01 0.07 -0.03 0.08 0.01 -0.04 -0.03 0.06 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -0.01 -0.07 -0.03 -0.08 -0.01 -0.04 0.03 -0.06 0.00 29 6 0.06 -0.19 -0.07 -0.12 0.06 -0.13 0.10 -0.18 0.00 30 1 0.09 -0.30 -0.09 -0.20 0.09 -0.16 0.17 -0.29 0.00 31 1 -0.04 -0.08 -0.00 -0.13 -0.05 -0.01 0.04 -0.07 0.00 32 1 -0.00 0.00 0.04 0.00 -0.00 0.06 0.00 -0.00 -0.00 33 1 0.04 0.08 -0.00 0.13 0.05 -0.01 -0.04 0.07 -0.00 34 1 -0.09 0.30 -0.09 0.20 -0.09 -0.16 -0.17 0.29 -0.00 4 5 6 E' E' A2" Frequencies -- 49.6129 49.6150 68.6802 Red. masses -- 5.2735 5.2735 4.2613 Frc consts -- 0.0076 0.0076 0.0118 IR Inten -- 0.0458 0.0458 0.1384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.17 2 6 -0.07 -0.00 -0.00 0.00 -0.11 0.00 -0.00 0.00 0.12 3 6 0.02 -0.00 0.00 -0.00 -0.11 0.00 -0.00 0.10 0.06 4 6 0.20 -0.00 0.00 -0.00 -0.11 0.00 -0.00 0.10 -0.07 5 6 0.30 -0.00 -0.00 -0.00 -0.11 -0.00 -0.00 0.00 -0.13 6 6 0.20 -0.00 -0.00 -0.00 -0.11 -0.00 -0.00 -0.10 -0.07 7 6 0.02 -0.00 -0.00 -0.00 -0.11 -0.00 -0.00 -0.10 0.06 8 1 -0.04 -0.00 0.00 0.00 -0.11 0.00 -0.00 -0.18 0.10 9 1 0.26 -0.00 -0.00 -0.00 -0.11 -0.00 -0.00 -0.19 -0.11 10 1 0.45 -0.00 -0.00 -0.00 -0.11 -0.00 -0.00 0.00 -0.22 11 1 0.26 -0.00 0.00 -0.00 -0.11 0.00 -0.00 0.19 -0.11 12 1 -0.04 -0.00 -0.00 0.00 -0.11 -0.00 0.00 0.18 0.10 13 6 -0.10 0.02 0.00 0.02 -0.08 0.00 -0.00 0.00 0.12 14 6 -0.08 0.06 0.00 0.06 -0.01 -0.00 0.09 -0.05 0.06 15 6 -0.03 0.14 0.00 0.14 0.13 -0.00 0.09 -0.05 -0.07 16 6 -0.01 0.18 -0.00 0.18 0.20 -0.00 -0.00 -0.00 -0.13 17 6 -0.03 0.14 -0.00 0.14 0.13 0.00 -0.09 0.05 -0.07 18 6 -0.08 0.06 -0.00 0.06 -0.01 0.00 -0.09 0.05 0.06 19 1 -0.09 0.03 0.00 0.03 -0.06 -0.00 -0.16 0.09 0.10 20 1 -0.01 0.16 -0.00 0.16 0.17 0.00 -0.16 0.09 -0.11 21 1 0.03 0.24 -0.00 0.24 0.31 -0.00 -0.00 -0.00 -0.22 22 1 -0.01 0.16 0.00 0.16 0.17 -0.00 0.16 -0.09 -0.11 23 1 -0.09 0.03 -0.00 0.03 -0.06 0.00 0.16 -0.09 0.10 24 6 -0.10 -0.02 -0.00 -0.02 -0.08 0.00 0.00 0.00 0.12 25 6 -0.08 -0.06 -0.00 -0.06 -0.01 -0.00 -0.09 -0.05 0.06 26 6 -0.03 -0.14 -0.00 -0.14 0.13 -0.00 -0.09 -0.05 -0.07 27 6 -0.01 -0.18 0.00 -0.18 0.20 -0.00 0.00 -0.00 -0.13 28 6 -0.03 -0.14 0.00 -0.14 0.13 0.00 0.09 0.05 -0.07 29 6 -0.08 -0.06 0.00 -0.06 -0.01 0.00 0.09 0.05 0.06 30 1 -0.09 -0.03 -0.00 -0.03 -0.06 -0.00 0.16 0.09 0.10 31 1 -0.01 -0.16 0.00 -0.16 0.17 0.00 0.16 0.09 -0.11 32 1 0.03 -0.24 0.00 -0.24 0.31 -0.00 0.00 -0.00 -0.22 33 1 -0.01 -0.16 -0.00 -0.16 0.17 -0.00 -0.16 -0.09 -0.11 34 1 -0.09 -0.03 0.00 -0.03 -0.06 0.00 -0.16 -0.09 0.10 7 8 9 E" E" A2' Frequencies -- 101.6432 101.6432 153.9651 Red. masses -- 3.8199 3.8199 4.8078 Frc consts -- 0.0233 0.0233 0.0671 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 0.14 0.20 0.00 0.00 3 6 0.13 -0.00 -0.00 0.00 0.10 0.07 0.16 0.00 0.00 4 6 0.16 -0.00 0.00 0.00 0.10 -0.04 -0.02 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.16 0.00 -0.00 6 6 -0.16 0.00 0.00 -0.00 -0.10 -0.04 -0.02 0.00 -0.00 7 6 -0.13 0.00 -0.00 -0.00 -0.10 0.07 0.16 0.00 0.00 8 1 -0.24 0.00 -0.00 -0.00 -0.17 0.11 0.23 -0.00 0.00 9 1 -0.30 0.00 0.00 -0.00 -0.18 -0.09 -0.05 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 0.00 -0.19 -0.33 0.00 -0.00 11 1 0.30 -0.00 0.00 0.00 0.18 -0.09 -0.05 0.00 -0.00 12 1 0.24 -0.00 -0.00 0.00 0.17 0.11 0.23 0.00 0.00 13 6 -0.00 0.00 -0.12 -0.00 0.00 -0.07 -0.10 -0.17 -0.00 14 6 -0.04 0.10 -0.06 -0.10 -0.07 -0.04 -0.08 -0.13 0.00 15 6 -0.03 0.11 0.04 -0.11 -0.10 0.02 0.01 0.02 0.00 16 6 -0.00 0.00 0.09 -0.00 -0.00 0.05 0.08 0.14 -0.00 17 6 0.03 -0.11 0.04 0.11 0.10 0.02 0.01 0.02 -0.00 18 6 0.04 -0.10 -0.06 0.10 0.07 -0.04 -0.08 -0.13 -0.00 19 1 0.07 -0.18 -0.10 0.18 0.13 -0.06 -0.11 -0.19 -0.00 20 1 0.06 -0.21 0.08 0.21 0.18 0.04 0.03 0.05 -0.00 21 1 -0.00 0.00 0.16 -0.00 -0.00 0.10 0.17 0.29 -0.00 22 1 -0.06 0.21 0.08 -0.21 -0.18 0.04 0.03 0.05 0.00 23 1 -0.07 0.18 -0.10 -0.18 -0.13 -0.06 -0.11 -0.19 0.00 24 6 -0.00 -0.00 0.12 0.00 0.00 -0.07 -0.10 0.17 0.00 25 6 -0.04 -0.10 0.06 0.10 -0.07 -0.04 -0.08 0.13 -0.00 26 6 -0.03 -0.11 -0.04 0.11 -0.10 0.02 0.01 -0.02 -0.00 27 6 -0.00 -0.00 -0.09 0.00 -0.00 0.05 0.08 -0.14 -0.00 28 6 0.03 0.11 -0.04 -0.11 0.10 0.02 0.01 -0.02 0.00 29 6 0.04 0.10 0.06 -0.10 0.07 -0.04 -0.08 0.13 0.00 30 1 0.07 0.17 0.10 -0.17 0.14 -0.06 -0.11 0.19 0.00 31 1 0.06 0.21 -0.08 -0.21 0.18 0.04 0.03 -0.05 0.00 32 1 -0.00 -0.00 -0.16 0.00 -0.00 0.09 0.17 -0.29 -0.00 33 1 -0.06 -0.21 -0.08 0.21 -0.18 0.04 0.03 -0.05 -0.00 34 1 -0.07 -0.17 0.10 0.17 -0.14 -0.06 -0.11 0.19 -0.00 10 11 12 E' E' A1' Frequencies -- 255.3224 255.3224 260.1938 Red. masses -- 4.3905 4.3905 6.4442 Frc consts -- 0.1686 0.1686 0.2570 IR Inten -- 0.5604 0.5604 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 2 6 0.14 -0.00 -0.00 0.00 0.04 -0.00 -0.00 0.08 -0.00 3 6 0.23 -0.00 0.00 0.00 0.08 -0.01 -0.00 0.16 -0.03 4 6 0.04 -0.00 0.00 0.00 0.09 -0.01 -0.00 0.18 -0.02 5 6 -0.19 -0.00 0.00 -0.00 0.10 0.00 0.00 0.21 0.00 6 6 0.04 -0.00 -0.00 0.00 0.09 0.01 0.00 0.18 0.02 7 6 0.23 -0.00 -0.00 0.00 0.08 0.01 -0.00 0.16 0.03 8 1 0.34 -0.00 -0.00 0.00 0.10 0.00 -0.00 0.20 0.00 9 1 0.04 -0.00 -0.00 0.00 0.08 0.00 0.00 0.15 0.00 10 1 -0.44 -0.00 0.00 -0.00 0.10 0.00 0.00 0.21 0.00 11 1 0.04 -0.00 0.00 0.00 0.08 -0.00 -0.00 0.15 -0.00 12 1 0.34 -0.00 0.00 0.00 0.10 -0.00 -0.00 0.20 -0.00 13 6 0.00 0.08 0.00 -0.08 -0.10 0.00 0.07 -0.04 -0.00 14 6 -0.00 0.13 0.01 -0.13 -0.15 0.01 0.14 -0.08 -0.03 15 6 -0.06 0.05 0.01 -0.05 -0.01 0.00 0.15 -0.09 -0.02 16 6 -0.12 -0.04 -0.00 0.04 0.16 -0.00 0.18 -0.10 0.00 17 6 -0.06 0.05 -0.01 -0.05 -0.01 -0.00 0.15 -0.09 0.02 18 6 -0.00 0.13 -0.01 -0.13 -0.15 -0.01 0.14 -0.08 0.03 19 1 0.01 0.19 -0.00 -0.19 -0.23 -0.00 0.17 -0.10 0.00 20 1 -0.05 0.05 -0.00 -0.05 -0.01 -0.00 0.13 -0.07 0.00 21 1 -0.19 -0.15 -0.00 0.15 0.35 -0.00 0.18 -0.10 0.00 22 1 -0.05 0.05 0.00 -0.05 -0.01 0.00 0.13 -0.07 -0.00 23 1 0.01 0.19 0.00 -0.19 -0.23 0.00 0.17 -0.10 -0.00 24 6 0.00 -0.08 -0.00 0.08 -0.10 0.00 -0.07 -0.04 -0.00 25 6 -0.00 -0.13 -0.01 0.13 -0.15 0.01 -0.14 -0.08 -0.03 26 6 -0.06 -0.05 -0.01 0.05 -0.01 0.00 -0.15 -0.09 -0.02 27 6 -0.12 0.04 0.00 -0.04 0.16 -0.00 -0.18 -0.10 0.00 28 6 -0.06 -0.05 0.01 0.05 -0.01 -0.00 -0.15 -0.09 0.02 29 6 -0.00 -0.13 0.01 0.13 -0.15 -0.01 -0.14 -0.08 0.03 30 1 0.01 -0.19 0.00 0.19 -0.23 -0.00 -0.17 -0.10 0.00 31 1 -0.05 -0.05 0.00 0.05 -0.01 -0.00 -0.13 -0.07 0.00 32 1 -0.19 0.15 0.00 -0.15 0.35 -0.00 -0.18 -0.10 0.00 33 1 -0.05 -0.05 -0.00 0.05 -0.01 0.00 -0.13 -0.07 -0.00 34 1 0.01 -0.19 -0.00 0.19 -0.23 0.00 -0.17 -0.10 -0.00 13 14 15 A1" E" E" Frequencies -- 287.6781 358.4577 358.4577 Red. masses -- 3.0352 3.1501 3.1501 Frc consts -- 0.1480 0.2385 0.2385 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 -0.04 0.00 0.00 0.05 3 6 -0.05 0.00 -0.00 -0.11 -0.02 -0.04 -0.09 0.03 0.05 4 6 0.17 0.00 -0.00 0.15 -0.02 -0.01 0.12 0.03 0.01 5 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 6 6 -0.17 0.00 0.00 -0.15 0.02 -0.01 -0.12 -0.03 0.01 7 6 0.05 0.00 0.00 0.11 0.02 -0.04 0.09 -0.03 0.05 8 1 0.10 0.00 0.00 0.22 0.04 -0.04 0.17 -0.05 0.06 9 1 -0.36 0.00 -0.00 -0.33 0.04 0.00 -0.26 -0.05 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.04 11 1 0.36 0.00 -0.00 0.33 -0.04 0.00 0.26 0.05 -0.00 12 1 -0.10 0.00 0.00 -0.22 -0.04 -0.04 -0.17 0.05 0.06 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.00 0.00 0.01 14 6 0.03 0.05 -0.00 0.04 -0.00 0.06 -0.07 -0.12 0.01 15 6 -0.08 -0.14 -0.00 0.02 -0.04 0.01 0.10 0.16 0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 17 6 0.08 0.14 0.00 -0.02 0.04 0.01 -0.10 -0.16 0.00 18 6 -0.03 -0.05 0.00 -0.04 0.00 0.06 0.07 0.12 0.01 19 1 -0.05 -0.09 0.00 -0.07 -0.00 0.07 0.13 0.24 0.01 20 1 0.18 0.31 0.00 -0.03 0.08 -0.01 -0.22 -0.36 -0.00 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.00 -0.01 22 1 -0.18 -0.31 -0.00 0.03 -0.08 -0.01 0.22 0.36 -0.00 23 1 0.05 0.09 -0.00 0.07 0.00 0.07 -0.13 -0.24 0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.06 25 6 0.03 -0.05 0.00 -0.05 0.12 -0.02 0.05 -0.03 -0.05 26 6 -0.08 0.14 0.00 0.10 -0.15 -0.00 -0.01 0.08 -0.01 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 28 6 0.08 -0.14 -0.00 -0.10 0.15 -0.00 0.01 -0.08 -0.01 29 6 -0.03 0.05 -0.00 0.05 -0.12 -0.02 -0.05 0.03 -0.05 30 1 -0.05 0.09 -0.00 0.11 -0.23 -0.03 -0.10 0.07 -0.07 31 1 0.18 -0.31 -0.00 -0.22 0.32 0.00 0.03 -0.17 0.00 32 1 0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.04 33 1 -0.18 0.31 0.00 0.22 -0.32 0.00 -0.03 0.17 0.00 34 1 0.05 -0.09 0.00 -0.11 0.23 -0.03 0.10 -0.07 -0.07 16 17 18 A2' E' E' Frequencies -- 449.1694 485.5615 485.5623 Red. masses -- 3.9317 4.6525 4.6525 Frc consts -- 0.4674 0.6463 0.6463 IR Inten -- 0.0000 0.4336 0.4336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.17 -0.00 0.17 -0.00 0.00 2 6 0.23 -0.00 -0.00 0.00 0.10 -0.00 0.31 -0.00 -0.00 3 6 -0.05 -0.00 -0.00 -0.00 -0.04 0.06 -0.02 0.00 -0.00 4 6 -0.09 -0.00 -0.00 -0.00 -0.06 0.05 -0.12 0.00 -0.00 5 6 0.13 0.00 0.00 0.00 -0.14 0.00 0.17 0.00 0.00 6 6 -0.09 0.00 0.00 -0.00 -0.06 -0.05 -0.12 0.00 0.00 7 6 -0.05 0.00 0.00 -0.00 -0.04 -0.06 -0.02 0.00 0.00 8 1 -0.20 0.00 -0.00 -0.00 -0.12 -0.02 -0.20 0.00 0.00 9 1 -0.21 -0.00 0.00 -0.00 0.01 -0.01 -0.33 -0.00 0.00 10 1 0.27 0.00 0.00 0.00 -0.14 -0.00 0.32 0.00 -0.00 11 1 -0.21 -0.00 0.00 -0.00 0.01 0.01 -0.33 -0.00 -0.00 12 1 -0.20 0.00 -0.00 -0.00 -0.12 0.02 -0.20 0.00 -0.00 13 6 -0.11 -0.20 -0.00 0.09 0.25 0.00 0.15 0.09 -0.00 14 6 0.02 0.04 0.00 0.01 -0.02 -0.03 -0.03 0.01 0.05 15 6 0.04 0.07 0.00 -0.03 -0.10 -0.02 -0.07 -0.03 0.04 16 6 -0.07 -0.12 0.00 0.13 0.10 -0.00 -0.06 0.13 0.00 17 6 0.04 0.07 -0.00 -0.03 -0.10 0.02 -0.07 -0.03 -0.04 18 6 0.02 0.04 -0.00 0.01 -0.02 0.03 -0.03 0.01 -0.05 19 1 0.10 0.18 -0.00 -0.04 -0.18 0.01 -0.14 -0.04 -0.01 20 1 0.11 0.18 -0.00 -0.14 -0.24 0.01 -0.08 -0.14 -0.01 21 1 -0.13 -0.23 0.00 0.20 0.21 -0.00 -0.02 0.20 0.00 22 1 0.11 0.18 0.00 -0.14 -0.24 -0.01 -0.08 -0.14 0.01 23 1 0.10 0.18 0.00 -0.04 -0.18 -0.01 -0.14 -0.04 0.01 24 6 -0.11 0.20 -0.00 -0.09 0.25 0.00 0.15 -0.09 0.00 25 6 0.02 -0.04 -0.00 -0.01 -0.02 -0.03 -0.03 -0.01 -0.05 26 6 0.04 -0.07 -0.00 0.03 -0.10 -0.02 -0.07 0.03 -0.04 27 6 -0.07 0.12 0.00 -0.13 0.10 -0.00 -0.06 -0.13 -0.00 28 6 0.04 -0.07 0.00 0.03 -0.10 0.02 -0.07 0.03 0.04 29 6 0.02 -0.04 0.00 -0.01 -0.02 0.03 -0.03 -0.01 0.05 30 1 0.10 -0.18 0.00 0.04 -0.18 0.01 -0.14 0.04 0.01 31 1 0.11 -0.18 0.00 0.14 -0.24 0.01 -0.08 0.14 0.01 32 1 -0.13 0.23 -0.00 -0.20 0.21 -0.00 -0.02 -0.20 -0.00 33 1 0.11 -0.18 -0.00 0.14 -0.24 -0.01 -0.08 0.14 -0.01 34 1 0.10 -0.18 -0.00 0.04 -0.18 -0.01 -0.14 0.04 -0.01 19 20 21 E' E' E" Frequencies -- 620.6310 620.6321 621.9653 Red. masses -- 5.4375 5.4375 6.4125 Frc consts -- 1.2340 1.2340 1.4615 IR Inten -- 24.1472 24.1467 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.00 0.00 0.00 0.20 0.00 -0.00 0.00 0.00 2 6 -0.13 -0.00 -0.00 -0.00 0.22 -0.00 0.00 0.00 0.03 3 6 -0.09 -0.00 -0.00 -0.00 0.02 0.14 0.00 -0.05 0.05 4 6 0.10 0.00 -0.00 0.00 -0.00 0.14 -0.00 -0.06 -0.06 5 6 -0.12 0.00 0.00 -0.00 -0.21 0.00 0.00 -0.00 -0.04 6 6 0.10 0.00 0.00 0.00 -0.00 -0.14 0.00 0.06 -0.06 7 6 -0.09 -0.00 0.00 -0.00 0.02 -0.14 -0.00 0.05 0.05 8 1 0.08 0.00 0.00 0.00 -0.13 -0.06 0.00 0.02 0.07 9 1 0.34 -0.00 0.00 0.00 0.17 -0.04 0.00 0.02 -0.08 10 1 -0.13 0.00 -0.00 -0.00 -0.21 -0.00 0.00 -0.00 0.06 11 1 0.34 -0.00 -0.00 0.00 0.17 0.04 -0.00 -0.02 -0.08 12 1 0.08 0.00 -0.00 0.00 -0.13 0.06 -0.00 -0.02 0.07 13 6 0.13 -0.15 0.00 -0.15 -0.04 0.00 -0.00 0.00 0.08 14 6 -0.01 -0.05 0.12 -0.05 -0.06 -0.07 -0.11 0.06 0.13 15 6 0.02 0.05 0.12 0.05 0.07 -0.07 -0.12 0.07 -0.14 16 6 -0.19 0.04 -0.00 0.04 -0.15 -0.00 0.00 -0.00 -0.09 17 6 0.02 0.05 -0.12 0.05 0.07 0.07 0.12 -0.07 -0.14 18 6 -0.01 -0.05 -0.12 -0.05 -0.06 0.07 0.11 -0.06 0.13 19 1 -0.08 0.09 -0.05 0.09 0.03 0.03 0.04 -0.02 0.18 20 1 0.21 0.07 -0.03 0.07 0.29 0.02 0.05 -0.02 -0.18 21 1 -0.19 0.03 0.00 0.03 -0.15 0.00 0.00 -0.00 0.14 22 1 0.21 0.07 0.03 0.07 0.29 -0.02 -0.05 0.02 -0.18 23 1 -0.08 0.09 0.05 0.09 0.03 -0.03 -0.04 0.02 0.18 24 6 0.13 0.15 -0.00 0.15 -0.04 0.00 0.00 -0.00 -0.11 25 6 -0.01 0.05 -0.12 0.05 -0.06 -0.07 -0.16 -0.09 -0.19 26 6 0.02 -0.05 -0.12 -0.05 0.07 -0.07 -0.17 -0.10 0.19 27 6 -0.19 -0.04 0.00 -0.04 -0.15 -0.00 0.00 -0.00 0.13 28 6 0.02 -0.05 0.12 -0.05 0.07 0.07 0.17 0.10 0.19 29 6 -0.01 0.05 0.12 0.05 -0.06 0.07 0.16 0.09 -0.19 30 1 -0.08 -0.09 0.05 -0.09 0.03 0.03 0.05 0.03 -0.25 31 1 0.21 -0.07 0.03 -0.07 0.29 0.02 0.06 0.04 0.26 32 1 -0.19 -0.03 -0.00 -0.03 -0.15 0.00 0.00 -0.00 -0.19 33 1 0.21 -0.07 -0.03 -0.07 0.29 -0.02 -0.06 -0.04 0.26 34 1 -0.08 -0.09 -0.05 -0.09 0.03 -0.03 -0.05 -0.03 -0.25 22 23 24 E" A2" A2' Frequencies -- 621.9653 623.9593 688.1693 Red. masses -- 6.4125 6.3797 3.1302 Frc consts -- 1.4615 1.4634 0.8734 IR Inten -- 0.0000 0.0563 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 -0.04 0.00 0.00 0.00 2 6 0.00 -0.00 -0.11 -0.00 0.00 0.08 0.11 0.00 0.00 3 6 0.00 0.18 -0.18 -0.00 -0.13 0.14 -0.09 0.00 0.00 4 6 -0.00 0.19 0.19 0.00 -0.14 -0.14 0.11 0.00 0.00 5 6 0.00 0.00 0.12 -0.00 -0.00 -0.09 -0.10 -0.00 0.00 6 6 0.00 -0.19 0.19 0.00 0.14 -0.14 0.11 0.00 -0.00 7 6 -0.00 -0.18 -0.18 -0.00 0.13 0.14 -0.09 0.00 -0.00 8 1 0.00 -0.06 -0.25 0.00 0.04 0.19 -0.28 -0.00 -0.00 9 1 0.00 -0.07 0.26 0.00 0.04 -0.19 0.12 0.00 -0.00 10 1 0.00 0.00 -0.19 -0.00 -0.00 0.14 -0.28 -0.00 0.00 11 1 -0.00 0.07 0.26 0.00 -0.04 -0.19 0.12 0.00 0.00 12 1 -0.00 0.06 -0.25 -0.00 -0.04 0.19 -0.28 0.00 0.00 13 6 0.00 0.00 0.08 -0.00 -0.00 0.08 -0.05 -0.10 0.00 14 6 -0.12 0.07 0.14 -0.11 0.06 0.14 0.05 0.08 0.00 15 6 -0.13 0.07 -0.14 -0.12 0.07 -0.14 -0.06 -0.10 0.00 16 6 -0.00 0.00 -0.09 0.00 -0.00 -0.09 0.05 0.09 -0.00 17 6 0.13 -0.07 -0.14 0.12 -0.07 -0.14 -0.06 -0.10 -0.00 18 6 0.12 -0.07 0.14 0.11 -0.06 0.14 0.05 0.08 -0.00 19 1 0.04 -0.02 0.19 0.03 -0.02 0.19 0.14 0.25 -0.00 20 1 0.05 -0.03 -0.20 0.04 -0.02 -0.19 -0.06 -0.11 -0.00 21 1 -0.00 0.00 0.15 0.00 -0.00 0.14 0.14 0.24 0.00 22 1 -0.05 0.03 -0.20 -0.04 0.02 -0.19 -0.06 -0.11 0.00 23 1 -0.04 0.02 0.19 -0.03 0.02 0.19 0.14 0.25 0.00 24 6 -0.00 0.00 0.03 0.00 -0.00 0.08 -0.05 0.10 0.00 25 6 0.04 0.02 0.04 0.11 0.06 0.14 0.05 -0.08 -0.00 26 6 0.04 0.02 -0.05 0.12 0.07 -0.14 -0.06 0.10 -0.00 27 6 0.00 0.00 -0.03 -0.00 -0.00 -0.09 0.05 -0.09 -0.00 28 6 -0.04 -0.02 -0.05 -0.12 -0.07 -0.14 -0.06 0.10 0.00 29 6 -0.04 -0.02 0.04 -0.11 -0.06 0.14 0.05 -0.08 0.00 30 1 -0.01 -0.01 0.06 -0.03 -0.02 0.19 0.14 -0.25 0.00 31 1 -0.01 -0.01 -0.06 -0.04 -0.02 -0.19 -0.06 0.11 0.00 32 1 0.00 0.00 0.05 -0.00 -0.00 0.14 0.14 -0.24 0.00 33 1 0.01 0.01 -0.06 0.04 0.02 -0.19 -0.06 0.11 -0.00 34 1 0.01 0.01 0.06 0.03 0.02 0.19 0.14 -0.25 -0.00 25 26 27 E' E' A2' Frequencies -- 706.8650 706.8650 712.7886 Red. masses -- 2.2453 2.2453 1.2028 Frc consts -- 0.6610 0.6610 0.3601 IR Inten -- 37.1198 37.1191 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 0.15 -0.00 -0.00 -0.00 -0.02 -0.00 0.04 -0.00 0.00 3 6 -0.08 -0.00 -0.00 0.00 -0.01 -0.02 -0.04 -0.00 -0.00 4 6 0.13 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.00 -0.00 5 6 -0.08 0.00 -0.00 0.00 0.03 -0.00 -0.03 0.00 -0.00 6 6 0.13 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.00 0.00 7 6 -0.08 -0.00 0.00 0.00 -0.01 0.02 -0.04 -0.00 0.00 8 1 -0.44 0.00 0.00 0.00 0.01 0.01 0.20 0.00 0.00 9 1 -0.07 -0.00 0.00 0.00 -0.04 0.01 0.30 -0.00 -0.00 10 1 -0.44 0.00 -0.00 0.00 0.03 -0.00 0.26 0.00 0.00 11 1 -0.07 -0.00 -0.00 0.00 -0.04 -0.01 0.30 -0.00 -0.00 12 1 -0.44 0.00 -0.00 0.00 0.01 -0.01 0.20 0.00 -0.00 13 6 0.02 0.07 -0.00 0.07 0.10 0.00 -0.02 -0.03 0.00 14 6 -0.03 -0.03 -0.02 -0.03 -0.06 0.01 0.02 0.03 -0.00 15 6 0.03 0.06 -0.02 0.06 0.09 0.01 0.01 0.02 -0.00 16 6 -0.00 -0.05 0.00 -0.05 -0.05 -0.00 0.02 0.03 -0.00 17 6 0.03 0.06 0.02 0.06 0.09 -0.01 0.01 0.02 0.00 18 6 -0.03 -0.03 0.02 -0.03 -0.06 -0.01 0.02 0.03 0.00 19 1 -0.10 -0.19 0.01 -0.19 -0.33 -0.01 -0.10 -0.18 0.00 20 1 -0.04 -0.02 0.01 -0.02 -0.06 -0.00 -0.15 -0.26 0.00 21 1 -0.09 -0.20 0.00 -0.20 -0.32 -0.00 -0.13 -0.23 0.00 22 1 -0.04 -0.02 -0.01 -0.02 -0.06 0.00 -0.15 -0.26 -0.00 23 1 -0.10 -0.19 -0.01 -0.19 -0.33 0.01 -0.10 -0.18 -0.00 24 6 0.02 -0.07 0.00 -0.07 0.10 0.00 -0.02 0.03 0.00 25 6 -0.03 0.03 0.02 0.03 -0.06 0.01 0.02 -0.03 0.00 26 6 0.03 -0.06 0.02 -0.06 0.09 0.01 0.01 -0.02 0.00 27 6 -0.00 0.05 -0.00 0.05 -0.05 -0.00 0.02 -0.03 -0.00 28 6 0.03 -0.06 -0.02 -0.06 0.09 -0.01 0.01 -0.02 -0.00 29 6 -0.03 0.03 -0.02 0.03 -0.06 -0.01 0.02 -0.03 -0.00 30 1 -0.10 0.19 -0.01 0.19 -0.33 -0.01 -0.10 0.18 -0.00 31 1 -0.04 0.02 -0.01 0.02 -0.06 -0.00 -0.15 0.26 -0.00 32 1 -0.09 0.20 -0.00 0.20 -0.32 -0.00 -0.13 0.23 -0.00 33 1 -0.04 0.02 0.01 0.02 -0.06 0.00 -0.15 0.26 0.00 34 1 -0.10 0.19 0.01 0.19 -0.33 0.01 -0.10 0.18 0.00 28 29 30 A1' E' E' Frequencies -- 713.6802 736.1375 736.1376 Red. masses -- 6.1201 1.5310 1.5310 Frc consts -- 1.8366 0.4888 0.4888 IR Inten -- 0.0000 67.8651 67.8640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 2 6 -0.00 -0.15 -0.00 0.00 -0.02 -0.00 0.12 0.00 -0.00 3 6 0.00 -0.05 -0.14 -0.00 -0.01 -0.02 -0.07 0.00 0.00 4 6 0.00 -0.05 -0.16 -0.00 -0.01 -0.03 -0.01 0.00 0.00 5 6 0.00 0.17 -0.00 -0.00 0.03 0.00 -0.07 -0.00 0.00 6 6 0.00 -0.05 0.16 -0.00 -0.01 0.03 -0.01 0.00 -0.00 7 6 0.00 -0.05 0.14 -0.00 -0.01 0.02 -0.07 0.00 -0.00 8 1 -0.00 0.06 0.08 0.00 0.01 0.01 0.20 -0.00 -0.00 9 1 -0.00 -0.25 0.05 0.00 -0.04 0.01 0.46 0.00 -0.00 10 1 -0.00 0.17 -0.00 0.00 0.03 0.00 0.37 -0.00 -0.00 11 1 -0.00 -0.25 -0.05 0.00 -0.04 -0.01 0.46 0.00 0.00 12 1 -0.00 0.06 -0.08 0.00 0.01 -0.01 0.20 -0.00 0.00 13 6 -0.13 0.08 -0.00 0.06 0.08 0.00 0.01 0.06 -0.00 14 6 -0.05 0.03 -0.14 -0.02 -0.05 0.01 -0.02 -0.02 -0.02 15 6 -0.05 0.03 -0.16 -0.00 -0.01 0.01 -0.01 -0.00 -0.02 16 6 0.15 -0.09 -0.00 -0.04 -0.04 -0.00 0.00 -0.04 0.00 17 6 -0.05 0.03 0.16 -0.00 -0.01 -0.01 -0.01 -0.00 0.02 18 6 -0.05 0.03 0.14 -0.02 -0.05 -0.01 -0.02 -0.02 0.02 19 1 0.05 -0.03 0.08 0.08 0.15 -0.01 0.06 0.08 0.01 20 1 -0.21 0.12 0.05 0.22 0.33 -0.00 0.08 0.22 0.01 21 1 0.15 -0.09 -0.00 0.15 0.28 -0.00 0.11 0.15 0.00 22 1 -0.21 0.12 -0.05 0.22 0.33 0.00 0.08 0.22 -0.01 23 1 0.05 -0.03 -0.08 0.08 0.15 0.01 0.06 0.08 -0.01 24 6 0.13 0.08 -0.00 -0.06 0.08 0.00 0.01 -0.06 0.00 25 6 0.05 0.03 -0.14 0.02 -0.05 0.01 -0.02 0.02 0.02 26 6 0.05 0.03 -0.16 0.00 -0.01 0.01 -0.01 0.00 0.02 27 6 -0.15 -0.09 -0.00 0.04 -0.04 -0.00 0.00 0.04 -0.00 28 6 0.05 0.03 0.16 0.00 -0.01 -0.01 -0.01 0.00 -0.02 29 6 0.05 0.03 0.14 0.02 -0.05 -0.01 -0.02 0.02 -0.02 30 1 -0.05 -0.03 0.08 -0.08 0.15 -0.01 0.06 -0.08 -0.01 31 1 0.21 0.12 0.05 -0.22 0.33 -0.00 0.08 -0.22 -0.01 32 1 -0.15 -0.09 -0.00 -0.15 0.28 -0.00 0.11 -0.15 -0.00 33 1 0.21 0.12 -0.05 -0.22 0.33 0.00 0.08 -0.22 0.01 34 1 -0.05 -0.03 -0.08 -0.08 0.15 0.01 0.06 -0.08 0.01 31 32 33 A1" A2" E" Frequencies -- 811.0741 827.8324 828.1556 Red. masses -- 1.2053 8.3410 1.2144 Frc consts -- 0.4672 3.3679 0.4907 IR Inten -- 0.0000 0.0584 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 0.74 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.05 0.00 0.00 0.00 -0.03 -0.10 0.06 -0.00 -0.00 4 6 0.03 0.00 -0.00 0.00 -0.08 -0.05 0.04 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.00 0.00 0.00 6 6 -0.03 -0.00 0.00 -0.00 0.08 -0.05 -0.04 0.00 -0.00 7 6 -0.05 -0.00 0.00 -0.00 0.03 -0.10 -0.06 0.00 -0.00 8 1 0.36 0.00 -0.00 0.00 0.02 -0.10 0.49 0.00 -0.00 9 1 0.18 -0.00 0.00 0.00 0.17 -0.00 0.29 0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 0.00 0.19 0.00 0.00 0.00 11 1 -0.18 0.00 -0.00 -0.00 -0.17 -0.00 -0.29 -0.00 0.00 12 1 -0.36 0.00 0.00 -0.00 -0.02 -0.10 -0.49 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 14 6 -0.02 -0.04 0.00 -0.03 0.02 -0.10 0.02 0.03 -0.01 15 6 -0.01 -0.03 0.00 -0.07 0.04 -0.05 0.01 0.02 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.00 0.00 0.00 17 6 0.01 0.03 -0.00 0.07 -0.04 -0.05 -0.01 -0.02 -0.00 18 6 0.02 0.04 -0.00 0.03 -0.02 -0.10 -0.02 -0.03 -0.01 19 1 -0.18 -0.31 -0.00 0.01 -0.01 -0.10 0.13 0.21 -0.01 20 1 -0.09 -0.16 -0.00 0.15 -0.08 -0.00 0.08 0.12 0.00 21 1 -0.00 0.00 -0.00 -0.00 -0.00 0.19 -0.00 0.00 0.01 22 1 0.09 0.16 0.00 -0.15 0.08 -0.00 -0.08 -0.12 0.00 23 1 0.18 0.31 0.00 -0.01 0.01 -0.10 -0.13 -0.21 -0.01 24 6 0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 25 6 -0.02 0.04 -0.00 0.03 0.02 -0.10 0.02 -0.03 0.01 26 6 -0.01 0.03 -0.00 0.07 0.04 -0.05 0.01 -0.02 0.00 27 6 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.00 28 6 0.01 -0.03 0.00 -0.07 -0.04 -0.05 -0.01 0.02 0.00 29 6 0.02 -0.04 0.00 -0.03 -0.02 -0.10 -0.02 0.03 0.01 30 1 -0.18 0.31 0.00 -0.01 -0.01 -0.10 0.13 -0.21 0.01 31 1 -0.09 0.16 0.00 -0.15 -0.08 -0.00 0.08 -0.12 -0.00 32 1 -0.00 -0.00 -0.00 0.00 -0.00 0.19 -0.00 -0.00 -0.01 33 1 0.09 -0.16 -0.00 0.15 0.08 -0.00 -0.08 0.12 -0.00 34 1 0.18 -0.31 -0.00 0.01 0.01 -0.10 -0.13 0.21 0.01 34 35 36 E" E' E' Frequencies -- 828.1556 903.6624 903.6625 Red. masses -- 1.2144 2.3457 2.3458 Frc consts -- 0.4907 1.1286 1.1286 IR Inten -- 0.0000 25.0795 25.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.20 -0.00 -0.00 0.00 0.20 -0.00 2 6 -0.00 0.00 0.00 -0.03 -0.00 0.00 -0.00 0.07 -0.00 3 6 -0.00 -0.00 -0.01 -0.06 0.00 0.00 -0.00 -0.03 -0.04 4 6 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.00 -0.07 -0.10 5 6 0.00 0.00 0.00 0.06 -0.00 -0.00 0.00 0.05 -0.00 6 6 0.00 0.00 -0.00 0.03 0.00 -0.00 0.00 -0.07 0.10 7 6 0.00 0.00 -0.01 -0.06 0.00 -0.00 -0.00 -0.03 0.04 8 1 -0.00 0.01 -0.01 0.41 0.00 -0.00 0.00 -0.03 0.04 9 1 -0.00 0.01 0.00 -0.18 0.00 -0.00 -0.00 -0.16 0.05 10 1 -0.00 0.00 0.01 -0.35 -0.00 0.00 -0.00 0.05 -0.00 11 1 0.00 -0.01 0.00 -0.18 0.00 0.00 -0.00 -0.16 -0.05 12 1 0.00 -0.01 -0.01 0.41 0.00 0.00 0.00 -0.03 -0.04 13 6 -0.00 0.00 -0.00 0.05 -0.05 -0.00 -0.05 -0.01 0.00 14 6 0.03 0.05 0.00 -0.04 -0.01 -0.03 -0.01 -0.05 0.02 15 6 0.02 0.03 0.00 -0.04 0.04 -0.09 0.04 0.00 0.05 16 6 -0.00 0.00 -0.00 0.05 0.00 0.00 0.00 0.06 -0.00 17 6 -0.02 -0.03 0.00 -0.04 0.04 0.09 0.04 0.00 -0.05 18 6 -0.03 -0.05 0.00 -0.04 -0.01 0.03 -0.01 -0.05 -0.02 19 1 0.21 0.37 0.01 0.08 0.19 0.04 0.19 0.30 -0.02 20 1 0.12 0.22 -0.00 -0.17 -0.01 0.04 -0.01 -0.18 -0.03 21 1 -0.00 -0.00 -0.00 -0.05 -0.17 0.00 -0.17 -0.25 -0.00 22 1 -0.12 -0.22 -0.00 -0.17 -0.01 -0.04 -0.01 -0.18 0.03 23 1 -0.21 -0.37 0.01 0.08 0.19 -0.04 0.19 0.30 0.02 24 6 0.00 0.00 -0.00 0.05 0.05 0.00 0.05 -0.01 0.00 25 6 -0.03 0.05 0.00 -0.04 0.01 0.03 0.01 -0.05 0.02 26 6 -0.02 0.03 0.00 -0.04 -0.04 0.09 -0.04 0.00 0.05 27 6 0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.00 0.06 -0.00 28 6 0.02 -0.03 0.00 -0.04 -0.04 -0.09 -0.04 0.00 -0.05 29 6 0.03 -0.05 0.00 -0.04 0.01 -0.03 0.01 -0.05 -0.02 30 1 -0.21 0.37 0.01 0.08 -0.19 -0.04 -0.19 0.30 -0.02 31 1 -0.12 0.22 -0.00 -0.17 0.01 -0.04 0.01 -0.18 -0.03 32 1 0.00 -0.00 -0.00 -0.05 0.17 -0.00 0.17 -0.25 -0.00 33 1 0.12 -0.22 -0.00 -0.17 0.01 0.04 0.01 -0.18 0.03 34 1 0.21 -0.37 0.01 0.08 -0.19 0.04 -0.19 0.30 0.02 37 38 39 A2' E' E' Frequencies -- 911.3861 935.5954 935.5958 Red. masses -- 1.3065 2.0546 2.0546 Frc consts -- 0.6394 1.0596 1.0596 IR Inten -- 0.0000 6.0411 6.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.15 0.00 0.15 -0.00 -0.00 2 6 0.02 0.00 0.00 -0.00 0.08 0.00 -0.08 -0.00 -0.00 3 6 -0.05 -0.00 -0.00 0.00 -0.02 -0.02 0.07 0.00 0.00 4 6 0.02 -0.00 -0.00 -0.00 -0.05 -0.08 -0.01 0.00 0.00 5 6 0.05 0.00 -0.00 -0.00 0.04 -0.00 -0.07 -0.00 -0.00 6 6 0.02 -0.00 0.00 -0.00 -0.05 0.08 -0.01 0.00 -0.00 7 6 -0.05 -0.00 0.00 0.00 -0.02 0.02 0.07 0.00 -0.00 8 1 0.32 -0.00 0.00 -0.00 -0.03 0.03 -0.44 0.00 -0.00 9 1 -0.13 -0.00 0.00 0.00 -0.11 0.04 0.11 0.00 -0.00 10 1 -0.30 0.00 -0.00 0.00 0.04 -0.00 0.41 -0.00 -0.00 11 1 -0.13 -0.00 -0.00 0.00 -0.11 -0.04 0.11 0.00 0.00 12 1 0.32 -0.00 -0.00 -0.00 -0.03 -0.03 -0.44 0.00 0.00 13 6 -0.01 -0.02 0.00 -0.07 -0.04 0.00 0.04 -0.07 -0.00 14 6 0.03 0.05 0.00 0.04 0.05 0.01 0.00 0.04 -0.01 15 6 -0.01 -0.02 0.00 0.02 -0.02 0.04 -0.04 0.02 -0.07 16 6 -0.02 -0.04 -0.00 -0.05 -0.04 -0.00 0.01 -0.05 0.00 17 6 -0.01 -0.02 -0.00 0.02 -0.02 -0.04 -0.04 0.02 0.07 18 6 0.03 0.05 -0.00 0.04 0.05 -0.01 0.00 0.04 0.01 19 1 -0.16 -0.27 -0.00 -0.18 -0.33 -0.01 -0.13 -0.18 0.02 20 1 0.07 0.11 -0.00 0.09 0.05 -0.02 -0.06 0.09 0.04 21 1 0.15 0.26 -0.00 0.16 0.32 -0.00 0.13 0.16 0.00 22 1 0.07 0.11 0.00 0.09 0.05 0.02 -0.06 0.09 -0.04 23 1 -0.16 -0.27 0.00 -0.18 -0.33 0.01 -0.13 -0.18 -0.02 24 6 -0.01 0.02 -0.00 0.07 -0.04 0.00 0.04 0.07 0.00 25 6 0.03 -0.05 -0.00 -0.04 0.05 0.01 0.00 -0.04 0.01 26 6 -0.01 0.02 -0.00 -0.02 -0.02 0.04 -0.04 -0.02 0.07 27 6 -0.02 0.04 0.00 0.05 -0.04 -0.00 0.01 0.05 -0.00 28 6 -0.01 0.02 0.00 -0.02 -0.02 -0.04 -0.04 -0.02 -0.07 29 6 0.03 -0.05 0.00 -0.04 0.05 -0.01 0.00 -0.04 -0.01 30 1 -0.16 0.27 0.00 0.18 -0.33 -0.01 -0.13 0.18 -0.02 31 1 0.07 -0.11 0.00 -0.09 0.05 -0.02 -0.06 -0.09 -0.04 32 1 0.15 -0.26 0.00 -0.16 0.32 -0.00 0.13 -0.16 -0.00 33 1 0.07 -0.11 -0.00 -0.09 0.05 0.02 -0.06 -0.09 0.04 34 1 -0.16 0.27 -0.00 0.18 -0.33 0.01 -0.13 0.18 0.02 40 41 42 A1" E" E" Frequencies -- 964.5916 968.4557 968.4557 Red. masses -- 1.3410 1.3407 1.3407 Frc consts -- 0.7351 0.7408 0.7408 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 0.00 3 6 -0.04 0.00 -0.00 -0.02 -0.00 0.00 -0.05 0.00 -0.00 4 6 0.06 0.00 0.00 0.03 0.00 0.00 0.08 -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 -0.06 0.00 -0.00 -0.03 -0.00 0.00 -0.08 0.00 -0.00 7 6 0.04 0.00 0.00 0.02 0.00 0.00 0.05 -0.00 -0.00 8 1 -0.19 -0.00 0.00 -0.11 -0.00 0.00 -0.27 0.00 -0.00 9 1 0.36 -0.00 -0.00 0.19 -0.00 -0.00 0.45 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 -0.36 -0.00 0.00 -0.19 0.00 -0.00 -0.45 -0.00 0.00 12 1 0.19 -0.00 -0.00 0.11 0.00 0.00 0.27 -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 0.02 0.03 -0.00 -0.03 -0.05 -0.00 -0.00 -0.01 0.00 15 6 -0.03 -0.05 -0.00 0.04 0.07 -0.00 0.01 0.01 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.03 0.05 0.00 -0.04 -0.07 -0.00 -0.01 -0.01 0.00 18 6 -0.02 -0.03 0.00 0.03 0.05 -0.00 0.00 0.01 0.00 19 1 0.09 0.16 0.00 -0.14 -0.25 -0.00 -0.02 -0.03 0.00 20 1 -0.18 -0.31 0.00 0.24 0.42 0.00 0.03 0.06 -0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.18 0.31 -0.00 -0.24 -0.42 0.00 -0.03 -0.06 -0.00 23 1 -0.09 -0.16 -0.00 0.14 0.25 -0.00 0.02 0.03 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 -0.03 0.00 0.02 -0.03 -0.00 -0.02 0.04 -0.00 26 6 -0.03 0.05 0.00 -0.03 0.04 -0.00 0.03 -0.06 -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 -0.05 -0.00 0.03 -0.04 -0.00 -0.03 0.06 -0.00 29 6 -0.02 0.03 -0.00 -0.02 0.03 -0.00 0.02 -0.04 -0.00 30 1 0.09 -0.16 -0.00 0.09 -0.15 -0.00 -0.12 0.20 -0.00 31 1 -0.18 0.31 -0.00 -0.15 0.26 0.00 0.19 -0.34 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 0.18 -0.31 0.00 0.15 -0.26 0.00 -0.19 0.34 0.00 34 1 -0.09 0.16 0.00 -0.09 0.15 -0.00 0.12 -0.20 -0.00 43 44 45 E' E' A1' Frequencies -- 1000.1857 1000.1857 1007.5115 Red. masses -- 5.6330 5.6330 6.0367 Frc consts -- 3.3201 3.3201 3.6104 IR Inten -- 28.0125 28.0094 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 2 6 0.01 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.02 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.13 0.29 -0.00 -0.10 0.21 4 6 -0.01 0.00 -0.00 0.00 0.00 -0.04 0.00 -0.02 -0.05 5 6 0.03 0.00 0.00 -0.00 0.27 -0.00 -0.00 0.20 -0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 -0.02 0.05 7 6 -0.00 -0.00 -0.00 0.00 -0.13 -0.29 0.00 -0.10 -0.21 8 1 -0.00 -0.00 -0.00 0.00 -0.04 -0.36 -0.00 -0.05 -0.25 9 1 0.08 0.00 0.00 -0.00 0.06 0.07 -0.00 0.02 0.07 10 1 -0.16 0.00 -0.00 0.00 0.28 0.00 0.00 0.21 -0.00 11 1 0.08 0.00 -0.00 -0.00 0.06 -0.07 -0.00 0.02 -0.07 12 1 -0.00 -0.00 0.00 0.00 -0.04 0.36 0.00 -0.05 0.25 13 6 -0.01 0.02 -0.00 0.02 0.00 -0.00 0.02 -0.01 -0.00 14 6 -0.10 0.05 0.25 0.05 -0.03 -0.15 -0.09 0.05 0.21 15 6 -0.00 -0.01 -0.04 -0.01 -0.01 0.02 -0.01 0.01 -0.05 16 6 0.21 -0.10 -0.00 -0.10 0.09 -0.00 0.17 -0.10 -0.00 17 6 -0.00 -0.01 0.04 -0.01 -0.01 -0.02 -0.01 0.01 0.05 18 6 -0.10 0.05 -0.25 0.05 -0.03 0.15 -0.09 0.05 -0.21 19 1 -0.03 0.02 -0.31 0.02 -0.01 0.18 -0.04 0.02 -0.25 20 1 0.06 0.01 0.06 0.01 0.07 -0.03 0.02 -0.01 0.07 21 1 0.17 -0.19 0.00 -0.19 -0.05 -0.00 0.18 -0.10 -0.00 22 1 0.06 0.01 -0.06 0.01 0.07 0.03 0.02 -0.01 -0.07 23 1 -0.03 0.02 0.31 0.02 -0.01 -0.18 -0.04 0.02 0.25 24 6 -0.01 -0.02 0.00 -0.02 0.00 -0.00 -0.02 -0.01 -0.00 25 6 -0.10 -0.05 -0.25 -0.05 -0.03 -0.15 0.09 0.05 0.21 26 6 -0.00 0.01 0.04 0.01 -0.01 0.02 0.01 0.01 -0.05 27 6 0.21 0.10 0.00 0.10 0.09 -0.00 -0.17 -0.10 -0.00 28 6 -0.00 0.01 -0.04 0.01 -0.01 -0.02 0.01 0.01 0.05 29 6 -0.10 -0.05 0.25 -0.05 -0.03 0.15 0.09 0.05 -0.21 30 1 -0.03 -0.02 0.31 -0.02 -0.01 0.18 0.04 0.02 -0.25 31 1 0.06 -0.01 -0.06 -0.01 0.07 -0.03 -0.02 -0.01 0.07 32 1 0.17 0.19 -0.00 0.19 -0.05 -0.00 -0.18 -0.10 -0.00 33 1 0.06 -0.01 0.06 -0.01 0.07 0.03 -0.02 -0.01 -0.07 34 1 -0.03 -0.02 -0.31 -0.02 -0.01 -0.18 0.04 0.02 0.25 46 47 48 A2' E' E' Frequencies -- 1009.4708 1011.5528 1011.5528 Red. masses -- 1.3102 1.3205 1.3205 Frc consts -- 0.7867 0.7961 0.7961 IR Inten -- 0.0000 0.7109 0.7109 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 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 3 6 -0.01 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.01 0.02 4 6 0.05 -0.00 -0.00 0.06 0.00 0.00 -0.00 0.00 0.01 5 6 -0.07 -0.00 0.00 -0.09 0.00 -0.00 0.00 0.01 0.00 6 6 0.05 -0.00 0.00 0.06 0.00 -0.00 -0.00 0.00 -0.01 7 6 -0.01 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 8 1 0.09 0.00 0.00 0.15 -0.00 -0.00 -0.00 -0.00 -0.02 9 1 -0.27 -0.00 0.00 -0.38 0.00 -0.00 0.00 0.01 -0.00 10 1 0.41 -0.00 0.00 0.56 0.00 -0.00 -0.00 0.01 0.00 11 1 -0.27 -0.00 -0.00 -0.38 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.00 -0.00 0.15 -0.00 0.00 -0.00 -0.00 0.02 13 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 14 6 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 15 6 -0.02 -0.04 -0.00 0.02 0.03 0.01 0.03 0.05 -0.00 16 6 0.03 0.06 0.00 -0.01 -0.05 -0.00 -0.05 -0.07 0.00 17 6 -0.02 -0.04 0.00 0.02 0.03 -0.01 0.03 0.05 0.00 18 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 19 1 -0.04 -0.08 0.00 0.04 0.06 -0.02 0.06 0.11 0.01 20 1 0.13 0.23 0.00 -0.09 -0.17 -0.00 -0.17 -0.28 0.00 21 1 -0.20 -0.35 -0.00 0.15 0.24 -0.00 0.24 0.42 0.00 22 1 0.13 0.23 -0.00 -0.09 -0.17 0.00 -0.17 -0.28 -0.00 23 1 -0.04 -0.08 -0.00 0.04 0.06 0.02 0.06 0.11 -0.01 24 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 25 6 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.01 26 6 -0.02 0.04 0.00 0.02 -0.03 -0.01 -0.03 0.05 -0.00 27 6 0.03 -0.06 0.00 -0.01 0.05 0.00 0.05 -0.07 0.00 28 6 -0.02 0.04 -0.00 0.02 -0.03 0.01 -0.03 0.05 0.00 29 6 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.02 0.01 30 1 -0.04 0.08 -0.00 0.04 -0.06 0.02 -0.06 0.11 0.01 31 1 0.13 -0.23 -0.00 -0.09 0.17 0.00 0.17 -0.28 0.00 32 1 -0.20 0.35 -0.00 0.15 -0.24 0.00 -0.24 0.42 0.00 33 1 0.13 -0.23 0.00 -0.09 0.17 -0.00 0.17 -0.28 -0.00 34 1 -0.04 0.08 0.00 0.04 -0.06 -0.02 -0.06 0.11 -0.01 49 50 51 A1' E' E' Frequencies -- 1055.5136 1059.1153 1059.1154 Red. masses -- 2.5139 2.1225 2.1225 Frc consts -- 1.6502 1.4027 1.4027 IR Inten -- 0.0000 2.6222 2.6207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.04 -0.00 -0.00 -0.00 0.04 0.00 2 6 0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.00 3 6 -0.00 -0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.06 -0.05 4 6 0.00 0.02 0.12 0.00 -0.00 -0.00 0.00 0.01 0.13 5 6 -0.00 0.10 -0.00 -0.00 -0.00 -0.00 -0.00 0.14 -0.00 6 6 0.00 0.02 -0.12 0.00 -0.00 0.00 0.00 0.01 -0.13 7 6 -0.00 -0.04 0.03 -0.00 0.00 -0.00 -0.00 -0.06 0.05 8 1 0.00 -0.20 0.11 0.01 0.00 -0.00 0.00 -0.30 0.18 9 1 -0.00 -0.17 -0.24 -0.01 0.00 0.00 -0.00 -0.27 -0.30 10 1 0.00 0.11 -0.00 0.01 -0.00 -0.00 0.00 0.15 -0.00 11 1 -0.00 -0.17 0.24 -0.01 0.00 -0.00 -0.00 -0.27 0.30 12 1 -0.00 -0.20 -0.11 0.01 0.00 0.00 0.00 -0.30 -0.18 13 6 -0.03 0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 14 6 -0.04 0.02 -0.03 0.04 -0.03 0.04 0.03 -0.01 0.02 15 6 0.02 -0.01 0.12 -0.01 0.01 -0.12 -0.01 0.00 -0.07 16 6 0.09 -0.05 -0.00 -0.10 0.06 -0.00 -0.06 0.04 0.00 17 6 0.02 -0.01 -0.12 -0.01 0.01 0.12 -0.01 0.00 0.07 18 6 -0.04 0.02 0.03 0.04 -0.03 -0.04 0.03 -0.01 -0.02 19 1 -0.18 0.10 0.11 0.23 -0.13 -0.16 0.13 -0.08 -0.09 20 1 -0.14 0.08 -0.24 0.20 -0.12 0.26 0.12 -0.06 0.15 21 1 0.10 -0.06 -0.00 -0.11 0.07 -0.00 -0.07 0.03 0.00 22 1 -0.14 0.08 0.24 0.20 -0.12 -0.26 0.12 -0.06 -0.15 23 1 -0.18 0.10 -0.11 0.23 -0.13 0.16 0.13 -0.08 0.09 24 6 0.03 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 25 6 0.04 0.02 -0.03 0.04 0.03 -0.04 -0.03 -0.01 0.02 26 6 -0.02 -0.01 0.12 -0.01 -0.01 0.12 0.01 0.00 -0.07 27 6 -0.09 -0.05 -0.00 -0.10 -0.06 0.00 0.06 0.04 0.00 28 6 -0.02 -0.01 -0.12 -0.01 -0.01 -0.12 0.01 0.00 0.07 29 6 0.04 0.02 0.03 0.04 0.03 0.04 -0.03 -0.01 -0.02 30 1 0.18 0.10 0.11 0.23 0.13 0.16 -0.13 -0.08 -0.09 31 1 0.14 0.08 -0.24 0.20 0.12 -0.26 -0.12 -0.06 0.15 32 1 -0.10 -0.06 -0.00 -0.11 -0.07 0.00 0.07 0.03 0.00 33 1 0.14 0.08 0.24 0.20 0.12 0.26 -0.12 -0.06 -0.15 34 1 0.18 0.10 -0.11 0.23 0.13 -0.16 -0.13 -0.08 0.09 52 53 54 E" E" A2" Frequencies -- 1101.8312 1101.8312 1132.1082 Red. masses -- 1.8698 1.8698 1.6537 Frc consts -- 1.3375 1.3375 1.2487 IR Inten -- 0.0000 0.0000 13.7280 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 -0.07 2 6 0.00 -0.00 -0.02 0.00 0.00 0.09 -0.00 0.00 0.03 3 6 0.01 -0.02 0.01 0.00 0.08 -0.06 -0.00 0.07 -0.02 4 6 -0.00 0.01 0.01 -0.00 -0.06 -0.06 -0.00 -0.03 -0.03 5 6 -0.00 -0.00 -0.02 -0.00 0.00 0.09 0.00 0.00 0.05 6 6 0.00 -0.01 0.01 0.00 0.06 -0.06 -0.00 0.03 -0.03 7 6 -0.01 0.02 0.01 -0.00 -0.08 -0.06 0.00 -0.07 -0.02 8 1 0.01 0.08 -0.02 0.00 -0.32 0.06 0.00 -0.26 0.08 9 1 0.01 -0.05 -0.01 0.00 0.23 0.03 -0.00 0.14 0.02 10 1 0.00 -0.00 -0.12 0.00 0.00 0.51 -0.00 0.00 0.35 11 1 -0.01 0.05 -0.01 -0.00 -0.23 0.03 0.00 -0.14 0.02 12 1 -0.01 -0.08 -0.02 -0.00 0.32 0.06 0.00 0.26 0.08 13 6 0.00 -0.00 -0.07 -0.00 -0.00 -0.06 -0.00 0.00 0.03 14 6 -0.05 0.04 0.05 -0.05 0.02 0.04 0.06 -0.03 -0.02 15 6 0.04 -0.02 0.04 0.04 -0.02 0.04 -0.03 0.02 -0.03 16 6 0.00 -0.00 -0.06 0.00 0.00 -0.06 0.00 -0.00 0.05 17 6 -0.04 0.02 0.04 -0.04 0.02 0.04 0.03 -0.02 -0.03 18 6 0.05 -0.04 0.05 0.05 -0.02 0.04 -0.06 0.03 -0.02 19 1 0.21 -0.11 -0.05 0.19 -0.12 -0.05 -0.22 0.13 0.08 20 1 -0.15 0.09 -0.03 -0.15 0.08 -0.02 0.13 -0.07 0.02 21 1 0.00 0.00 -0.38 -0.00 -0.00 -0.36 0.00 -0.00 0.35 22 1 0.15 -0.09 -0.03 0.15 -0.08 -0.02 -0.13 0.07 0.02 23 1 -0.21 0.11 -0.05 -0.19 0.12 -0.05 0.22 -0.13 0.08 24 6 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.03 25 6 -0.07 -0.04 -0.06 0.03 0.01 0.02 -0.06 -0.03 -0.02 26 6 0.05 0.03 -0.06 -0.02 -0.01 0.02 0.03 0.02 -0.03 27 6 0.00 0.00 0.08 0.00 0.00 -0.03 -0.00 -0.00 0.05 28 6 -0.05 -0.03 -0.06 0.02 0.01 0.02 -0.03 -0.02 -0.03 29 6 0.07 0.04 -0.06 -0.03 -0.01 0.02 0.06 0.03 -0.02 30 1 0.27 0.16 0.06 -0.08 -0.05 -0.02 0.22 0.13 0.08 31 1 -0.20 -0.12 0.03 0.07 0.03 -0.01 -0.13 -0.07 0.02 32 1 0.00 0.00 0.50 0.00 -0.00 -0.15 -0.00 -0.00 0.35 33 1 0.20 0.12 0.03 -0.07 -0.03 -0.01 0.13 0.07 0.02 34 1 -0.27 -0.16 0.06 0.08 0.05 -0.02 -0.22 -0.13 0.08 55 56 57 A1' E" E" Frequencies -- 1193.0249 1202.6593 1202.6593 Red. masses -- 3.8196 1.1288 1.1288 Frc consts -- 3.2030 0.9620 0.9620 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 0.27 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.02 -0.02 0.00 0.01 0.01 0.00 -0.02 -0.01 4 6 -0.00 -0.07 -0.04 -0.00 -0.02 0.01 -0.00 0.03 -0.02 5 6 0.00 0.03 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.05 6 6 0.00 -0.07 0.04 0.00 0.02 0.01 0.00 -0.03 -0.02 7 6 -0.00 0.02 0.02 -0.00 -0.01 0.01 -0.00 0.02 -0.01 8 1 0.00 -0.18 0.14 0.00 -0.07 0.04 0.00 0.14 -0.08 9 1 0.00 -0.26 -0.06 0.00 0.15 0.09 0.00 -0.32 -0.18 10 1 -0.00 0.03 -0.00 0.00 -0.00 -0.22 0.00 0.00 0.46 11 1 -0.00 -0.26 0.06 -0.00 -0.15 0.09 -0.00 0.32 -0.18 12 1 -0.00 -0.18 -0.14 -0.00 0.07 0.04 -0.00 -0.14 -0.08 13 6 0.23 -0.13 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 14 6 0.01 -0.01 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.01 15 6 -0.06 0.03 -0.04 -0.02 0.01 0.01 -0.03 0.01 0.02 16 6 0.03 -0.01 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.04 17 6 -0.06 0.03 0.04 0.02 -0.01 0.01 0.03 -0.01 0.02 18 6 0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 0.01 19 1 -0.15 0.09 0.14 -0.08 0.05 0.05 -0.11 0.06 0.07 20 1 -0.23 0.13 -0.06 0.18 -0.10 0.12 0.25 -0.15 0.17 21 1 0.02 -0.01 -0.00 0.00 -0.00 -0.29 0.00 -0.00 -0.42 22 1 -0.23 0.13 0.06 -0.18 0.10 0.12 -0.25 0.15 0.17 23 1 -0.15 0.09 -0.14 0.08 -0.05 0.05 0.11 -0.06 0.07 24 6 -0.23 -0.13 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 25 6 -0.01 -0.01 -0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 26 6 0.06 0.03 -0.04 -0.03 -0.02 -0.02 0.00 0.00 0.00 27 6 -0.03 -0.01 -0.00 0.00 0.00 0.05 0.00 0.00 -0.00 28 6 0.06 0.03 0.04 0.03 0.02 -0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 30 1 0.15 0.09 0.14 -0.13 -0.08 -0.09 0.01 0.00 0.01 31 1 0.23 0.13 -0.06 0.31 0.18 -0.20 -0.02 -0.02 0.02 32 1 -0.02 -0.01 -0.00 0.00 0.00 0.50 0.00 -0.00 -0.04 33 1 0.23 0.13 0.06 -0.31 -0.18 -0.20 0.02 0.02 0.02 34 1 0.15 0.09 -0.14 0.13 0.08 -0.09 -0.01 -0.00 0.01 58 59 60 A2" E' E' Frequencies -- 1204.3079 1221.4524 1221.4524 Red. masses -- 1.1057 1.1566 1.1566 Frc consts -- 0.9448 1.0166 1.0166 IR Inten -- 0.2695 11.5646 11.5657 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 0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.01 -0.01 -0.00 -0.04 -0.02 -0.00 0.00 0.00 4 6 0.00 0.02 -0.01 -0.00 0.03 -0.02 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.04 0.00 0.01 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.02 -0.01 -0.00 0.03 0.02 -0.00 -0.00 -0.00 7 6 0.00 0.01 -0.01 -0.00 -0.04 0.02 -0.00 0.00 -0.00 8 1 -0.00 0.09 -0.05 0.00 -0.35 0.19 0.00 0.00 -0.00 9 1 -0.00 -0.26 -0.14 -0.00 0.35 0.21 -0.00 -0.00 -0.00 10 1 -0.00 0.00 0.37 0.00 0.01 -0.00 0.00 -0.00 0.00 11 1 0.00 0.26 -0.14 -0.00 0.35 -0.21 -0.00 -0.00 0.00 12 1 0.00 -0.09 -0.05 0.00 -0.35 -0.19 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 14 6 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.03 0.02 -0.02 15 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.01 -0.02 16 6 0.00 -0.00 0.04 -0.00 0.00 0.00 0.01 -0.00 -0.00 17 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.01 0.02 18 6 0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.03 0.02 0.02 19 1 0.08 -0.04 -0.05 0.15 -0.08 -0.10 -0.26 0.15 0.17 20 1 -0.22 0.13 -0.14 -0.15 0.09 -0.10 0.27 -0.15 0.18 21 1 0.00 -0.00 0.37 -0.00 0.00 0.00 0.01 -0.00 0.00 22 1 0.22 -0.13 -0.14 -0.15 0.09 0.10 0.27 -0.15 -0.18 23 1 -0.08 0.04 -0.05 0.15 -0.08 0.10 -0.26 0.15 -0.17 24 6 -0.00 -0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 25 6 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.02 26 6 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.03 0.01 0.02 27 6 -0.00 -0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 28 6 0.02 0.01 -0.01 0.01 0.01 -0.01 0.03 0.01 -0.02 29 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 30 1 -0.08 -0.04 -0.05 -0.15 -0.08 -0.10 -0.26 -0.15 -0.17 31 1 0.22 0.13 -0.14 0.15 0.09 -0.10 0.27 0.15 -0.18 32 1 -0.00 -0.00 0.37 0.00 0.00 0.00 0.01 0.00 -0.00 33 1 -0.22 -0.13 -0.14 0.15 0.09 0.10 0.27 0.15 0.18 34 1 0.08 0.04 -0.05 -0.15 -0.08 0.10 -0.26 -0.15 0.17 61 62 63 A1' E" E" Frequencies -- 1228.1579 1266.5077 1266.5077 Red. masses -- 1.1540 3.1295 3.1295 Frc consts -- 1.0256 2.9576 2.9576 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 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.27 3 6 0.00 0.03 0.02 0.01 0.00 0.00 0.00 -0.09 -0.10 4 6 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.06 -0.05 5 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 6 6 -0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.06 -0.05 7 6 0.00 0.03 -0.02 -0.01 -0.00 0.00 -0.00 0.09 -0.10 8 1 -0.00 0.25 -0.14 0.01 -0.00 0.00 0.00 0.32 -0.23 9 1 0.00 -0.25 -0.14 0.02 -0.00 -0.00 0.00 0.22 0.11 10 1 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.33 11 1 0.00 -0.25 0.14 -0.02 0.00 -0.00 -0.00 -0.22 0.11 12 1 -0.00 0.25 0.14 -0.01 0.00 0.00 -0.00 -0.32 -0.23 13 6 -0.01 0.01 0.00 -0.00 0.00 -0.24 0.00 -0.00 -0.14 14 6 0.03 -0.02 0.02 0.07 -0.03 0.09 0.04 -0.03 0.05 15 6 -0.02 0.01 0.02 -0.05 0.02 0.04 -0.03 0.02 0.02 16 6 -0.01 0.00 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.03 17 6 -0.02 0.01 -0.02 0.05 -0.02 0.04 0.03 -0.02 0.02 18 6 0.03 -0.02 -0.02 -0.07 0.03 0.09 -0.04 0.03 0.05 19 1 0.22 -0.13 -0.14 -0.23 0.14 0.20 -0.15 0.07 0.12 20 1 -0.21 0.12 -0.14 -0.16 0.10 -0.09 -0.10 0.04 -0.05 21 1 -0.01 0.00 0.00 0.00 0.00 0.28 -0.00 -0.00 0.17 22 1 -0.21 0.12 0.14 0.16 -0.10 -0.09 0.10 -0.04 -0.05 23 1 0.22 -0.13 0.14 0.23 -0.14 0.20 0.15 -0.07 0.12 24 6 0.01 0.01 0.00 -0.00 -0.00 0.24 -0.00 -0.00 -0.14 25 6 -0.03 -0.02 0.02 0.07 0.04 -0.09 -0.03 -0.03 0.05 26 6 0.02 0.01 0.02 -0.05 -0.03 -0.04 0.02 0.02 0.02 27 6 0.01 0.00 0.00 -0.00 -0.00 0.04 -0.00 -0.00 -0.03 28 6 0.02 0.01 -0.02 0.05 0.03 -0.04 -0.02 -0.02 0.02 29 6 -0.03 -0.02 -0.02 -0.07 -0.04 -0.09 0.03 0.03 0.05 30 1 -0.22 -0.13 -0.14 -0.24 -0.14 -0.20 0.14 0.07 0.11 31 1 0.21 0.12 -0.14 -0.16 -0.10 0.09 0.10 0.04 -0.05 32 1 0.01 0.00 0.00 0.00 -0.00 -0.29 0.00 -0.00 0.16 33 1 0.21 0.12 0.14 0.16 0.10 0.09 -0.10 -0.04 -0.05 34 1 -0.22 -0.13 0.14 0.24 0.14 -0.20 -0.14 -0.07 0.11 64 65 66 E' E' A2" Frequencies -- 1308.7862 1308.7889 1331.4150 Red. masses -- 6.6862 6.6862 6.5675 Frc consts -- 6.7478 6.7479 6.8593 IR Inten -- 247.6930 247.7196 0.3266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.47 -0.00 0.47 -0.00 0.00 0.00 -0.00 -0.12 2 6 -0.00 -0.41 0.00 -0.04 0.00 -0.00 -0.00 0.00 0.25 3 6 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.11 -0.09 4 6 0.00 0.08 0.06 0.00 -0.00 -0.00 -0.00 0.12 -0.08 5 6 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.12 6 6 0.00 0.08 -0.06 0.00 -0.00 0.00 -0.00 -0.12 -0.08 7 6 0.00 -0.05 0.02 0.00 0.00 -0.00 0.00 0.11 -0.09 8 1 -0.00 0.18 -0.12 -0.04 -0.00 0.00 -0.00 0.06 -0.05 9 1 0.00 0.33 0.07 0.03 -0.00 -0.00 0.00 0.24 0.12 10 1 -0.00 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.12 11 1 0.00 0.33 -0.07 0.03 -0.00 0.00 0.00 -0.24 0.12 12 1 -0.00 0.18 0.12 -0.04 -0.00 -0.00 -0.00 -0.06 -0.05 13 6 0.16 -0.13 0.00 -0.32 0.16 0.00 -0.00 0.00 0.25 14 6 0.02 -0.01 0.01 -0.04 0.02 -0.01 -0.10 0.06 -0.09 15 6 -0.03 0.02 -0.03 0.06 -0.03 0.06 0.11 -0.06 -0.08 16 6 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.12 17 6 -0.03 0.02 0.03 0.06 -0.03 -0.06 -0.11 0.06 -0.08 18 6 0.02 -0.01 -0.01 -0.04 0.02 0.01 0.10 -0.06 -0.09 19 1 -0.10 0.01 0.06 0.12 -0.10 -0.10 0.05 -0.03 -0.05 20 1 -0.13 0.10 -0.03 0.25 -0.13 0.06 0.20 -0.12 0.12 21 1 0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.12 22 1 -0.13 0.10 0.03 0.25 -0.13 -0.06 -0.20 0.12 0.12 23 1 -0.10 0.01 -0.06 0.12 -0.10 0.10 -0.05 0.03 -0.05 24 6 -0.16 -0.13 0.00 -0.32 -0.16 -0.00 0.00 0.00 0.25 25 6 -0.02 -0.01 0.01 -0.04 -0.02 0.01 0.10 0.06 -0.09 26 6 0.03 0.02 -0.03 0.06 0.03 -0.06 -0.11 -0.06 -0.08 27 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.12 28 6 0.03 0.02 0.03 0.06 0.03 0.06 0.11 0.06 -0.08 29 6 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 -0.10 -0.06 -0.09 30 1 0.10 0.01 0.06 0.12 0.10 0.10 -0.05 -0.03 -0.05 31 1 0.13 0.10 -0.03 0.25 0.13 -0.06 -0.20 -0.12 0.12 32 1 -0.00 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.12 33 1 0.13 0.10 0.03 0.25 0.13 0.06 0.20 0.12 0.12 34 1 0.10 0.01 -0.06 0.12 0.10 -0.10 0.05 0.03 -0.05 67 68 69 E" E" A2" Frequencies -- 1359.6220 1359.6220 1373.7393 Red. masses -- 1.6435 1.6435 1.3229 Frc consts -- 1.7900 1.7900 1.4709 IR Inten -- 0.0000 0.0000 6.9793 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 -0.02 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.04 3 6 -0.00 0.02 0.01 0.00 0.10 0.03 -0.00 0.05 0.02 4 6 0.00 -0.01 0.00 -0.00 -0.05 0.01 0.00 -0.01 -0.01 5 6 -0.00 -0.00 -0.02 0.00 -0.00 -0.10 0.00 0.00 -0.05 6 6 -0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.01 -0.01 7 6 0.00 -0.02 0.01 -0.00 -0.10 0.03 0.00 -0.05 0.02 8 1 -0.01 0.07 -0.04 0.00 0.42 -0.27 -0.00 0.29 -0.18 9 1 -0.00 0.03 0.01 0.00 0.15 0.07 -0.00 0.15 0.08 10 1 -0.00 -0.00 0.04 0.00 -0.00 0.23 -0.00 0.00 0.18 11 1 0.00 -0.03 0.01 -0.00 -0.15 0.07 0.00 -0.15 0.08 12 1 0.01 -0.07 -0.04 -0.00 -0.42 -0.27 0.00 -0.29 -0.18 13 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.04 14 6 0.07 -0.04 0.03 -0.06 0.03 -0.02 0.04 -0.02 0.02 15 6 -0.03 0.02 0.01 0.03 -0.02 -0.01 -0.00 0.00 -0.01 16 6 -0.00 0.00 -0.08 0.00 -0.00 0.06 0.00 -0.00 -0.05 17 6 0.03 -0.02 0.01 -0.03 0.02 -0.01 0.00 -0.00 -0.01 18 6 -0.07 0.04 0.03 0.06 -0.03 -0.02 -0.04 0.02 0.02 19 1 0.28 -0.17 -0.21 -0.24 0.13 0.17 0.25 -0.15 -0.18 20 1 0.10 -0.06 0.05 -0.09 0.05 -0.05 0.13 -0.08 0.08 21 1 -0.00 -0.00 0.18 -0.00 -0.00 -0.15 0.00 -0.00 0.18 22 1 -0.10 0.06 0.05 0.09 -0.05 -0.05 -0.13 0.08 0.08 23 1 -0.28 0.17 -0.21 0.24 -0.13 0.17 -0.25 0.15 -0.18 24 6 -0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.04 25 6 0.08 0.05 -0.03 0.03 0.02 -0.01 -0.04 -0.02 0.02 26 6 -0.04 -0.02 -0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.01 27 6 -0.00 -0.00 0.09 -0.00 -0.00 0.04 -0.00 -0.00 -0.05 28 6 0.04 0.02 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.01 29 6 -0.08 -0.05 -0.03 -0.03 -0.02 -0.01 0.04 0.02 0.02 30 1 0.35 0.20 0.25 0.13 0.07 0.10 -0.25 -0.15 -0.18 31 1 0.13 0.07 -0.07 0.05 0.03 -0.02 -0.13 -0.08 0.08 32 1 -0.00 0.00 -0.22 0.00 -0.00 -0.08 -0.00 -0.00 0.18 33 1 -0.13 -0.07 -0.07 -0.05 -0.03 -0.02 0.13 0.08 0.08 34 1 -0.35 -0.20 0.25 -0.13 -0.07 0.10 0.25 0.15 -0.18 70 71 72 E" E" A2" Frequencies -- 1448.9684 1448.9684 1481.3698 Red. masses -- 1.9759 1.9759 2.2735 Frc consts -- 2.4442 2.4442 2.9395 IR Inten -- 0.0000 0.0000 42.5048 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 0.05 2 6 -0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.10 3 6 -0.00 0.03 -0.03 0.00 0.04 -0.04 -0.00 -0.05 0.04 4 6 0.00 -0.07 0.02 -0.00 -0.12 0.03 0.00 0.09 -0.01 5 6 -0.00 -0.00 0.02 0.00 -0.00 0.03 -0.00 -0.00 -0.05 6 6 -0.00 0.07 0.02 0.00 0.12 0.03 0.00 -0.09 -0.01 7 6 0.00 -0.03 -0.03 -0.00 -0.04 -0.04 -0.00 0.05 0.04 8 1 -0.00 -0.01 -0.04 0.00 -0.02 -0.07 0.00 -0.07 0.12 9 1 -0.00 -0.18 -0.13 0.00 -0.29 -0.21 -0.00 0.19 0.16 10 1 -0.00 -0.00 -0.26 0.00 -0.00 -0.41 0.00 -0.00 0.37 11 1 0.00 0.18 -0.13 -0.00 0.29 -0.21 -0.00 -0.19 0.16 12 1 0.00 0.01 -0.04 -0.00 0.02 -0.07 0.00 0.07 0.12 13 6 -0.00 0.00 0.03 0.00 0.00 -0.06 0.00 -0.00 -0.10 14 6 0.02 -0.02 -0.02 -0.04 0.02 0.04 -0.04 0.03 0.04 15 6 -0.06 0.03 0.02 0.11 -0.06 -0.03 0.08 -0.05 -0.01 16 6 -0.00 -0.00 0.02 0.00 0.00 -0.03 -0.00 0.00 -0.05 17 6 0.06 -0.03 0.02 -0.11 0.06 -0.03 -0.08 0.05 -0.01 18 6 -0.02 0.02 -0.02 0.04 -0.02 0.04 0.04 -0.03 0.04 19 1 -0.01 0.00 -0.04 0.02 -0.01 0.07 -0.06 0.03 0.12 20 1 -0.14 0.08 -0.12 0.26 -0.15 0.22 0.16 -0.10 0.16 21 1 -0.00 -0.00 -0.23 0.00 -0.00 0.43 -0.00 0.00 0.37 22 1 0.14 -0.08 -0.12 -0.26 0.15 0.22 -0.16 0.10 0.16 23 1 0.01 -0.00 -0.04 -0.02 0.01 0.07 0.06 -0.03 0.12 24 6 -0.00 -0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.10 25 6 0.05 0.03 0.05 0.00 -0.00 -0.00 0.04 0.03 0.04 26 6 -0.12 -0.07 -0.04 0.00 0.00 0.00 -0.08 -0.05 -0.01 27 6 -0.00 0.00 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.05 28 6 0.12 0.07 -0.04 -0.00 -0.00 0.00 0.08 0.05 -0.01 29 6 -0.05 -0.03 0.05 -0.00 0.00 -0.00 -0.04 -0.03 0.04 30 1 -0.02 -0.01 0.08 0.00 -0.00 -0.00 0.06 0.03 0.12 31 1 -0.30 -0.17 0.24 0.01 0.00 -0.01 -0.16 -0.10 0.16 32 1 -0.00 0.00 0.49 0.00 -0.00 -0.02 0.00 0.00 0.37 33 1 0.30 0.17 0.24 -0.01 -0.00 -0.01 0.16 0.10 0.16 34 1 0.02 0.01 0.08 -0.00 0.00 -0.00 -0.06 -0.03 0.12 73 74 75 E' E' A1' Frequencies -- 1503.5014 1503.5015 1519.6074 Red. masses -- 1.9215 1.9215 1.9689 Frc consts -- 2.5591 2.5591 2.6787 IR Inten -- 14.7589 14.7542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.10 0.00 -0.00 0.07 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.09 -0.08 -0.00 -0.06 -0.06 4 6 -0.00 -0.00 0.00 0.00 -0.04 0.07 0.00 -0.04 0.05 5 6 -0.00 0.00 -0.00 0.00 0.06 -0.00 -0.00 0.05 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.04 -0.07 -0.00 -0.04 -0.05 7 6 0.00 -0.00 0.00 -0.00 -0.09 0.08 0.00 -0.06 0.06 8 1 -0.00 0.00 -0.00 0.00 0.40 -0.20 -0.00 0.28 -0.13 9 1 -0.00 0.00 0.00 0.00 0.30 0.12 0.00 0.22 0.09 10 1 0.00 0.00 0.00 -0.00 0.07 -0.00 -0.00 0.06 -0.00 11 1 -0.00 0.00 -0.00 0.00 0.30 -0.12 -0.00 0.22 -0.09 12 1 -0.00 0.00 0.00 0.00 0.40 0.20 0.00 0.28 0.13 13 6 0.07 -0.04 0.00 -0.04 0.02 -0.00 0.06 -0.04 0.00 14 6 -0.07 0.04 -0.07 0.04 -0.02 0.04 -0.05 0.03 -0.06 15 6 -0.03 0.02 0.06 0.02 -0.01 -0.04 -0.03 0.02 0.05 16 6 0.05 -0.03 -0.00 -0.03 0.02 0.00 0.04 -0.02 -0.00 17 6 -0.03 0.02 -0.06 0.02 -0.01 0.04 -0.03 0.02 -0.05 18 6 -0.07 0.04 0.07 0.04 -0.02 -0.04 -0.05 0.03 0.06 19 1 0.30 -0.17 -0.17 -0.17 0.10 0.10 0.24 -0.14 -0.13 20 1 0.23 -0.13 0.10 -0.13 0.07 -0.06 0.19 -0.11 0.09 21 1 0.06 -0.03 0.00 -0.03 0.02 0.00 0.05 -0.03 -0.00 22 1 0.23 -0.13 -0.10 -0.13 0.07 0.06 0.19 -0.11 -0.09 23 1 0.30 -0.17 0.17 -0.17 0.10 -0.10 0.24 -0.14 0.13 24 6 0.07 0.04 -0.00 0.04 0.02 -0.00 -0.06 -0.04 0.00 25 6 -0.07 -0.04 0.07 -0.04 -0.02 0.04 0.05 0.03 -0.06 26 6 -0.03 -0.02 -0.06 -0.02 -0.01 -0.04 0.03 0.02 0.05 27 6 0.05 0.03 0.00 0.03 0.02 0.00 -0.04 -0.02 -0.00 28 6 -0.03 -0.02 0.06 -0.02 -0.01 0.04 0.03 0.02 -0.05 29 6 -0.07 -0.04 -0.07 -0.04 -0.02 -0.04 0.05 0.03 0.06 30 1 0.30 0.17 0.17 0.17 0.10 0.10 -0.24 -0.14 -0.13 31 1 0.23 0.13 -0.10 0.13 0.07 -0.06 -0.19 -0.11 0.09 32 1 0.06 0.03 -0.00 0.03 0.02 0.00 -0.05 -0.03 -0.00 33 1 0.23 0.13 0.10 0.13 0.07 0.06 -0.19 -0.11 -0.09 34 1 0.30 0.17 -0.17 0.17 0.10 -0.10 -0.24 -0.14 0.13 76 77 78 E" E" A2" Frequencies -- 1609.6635 1609.6635 1625.1306 Red. masses -- 4.2444 4.2444 4.9164 Frc consts -- 6.4794 6.4794 7.6501 IR Inten -- 0.0000 0.0000 8.1610 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 0.05 0.00 -0.00 -0.11 -0.00 0.00 -0.13 3 6 -0.00 -0.04 -0.04 -0.00 0.08 0.09 0.00 0.06 0.09 4 6 0.00 -0.01 0.07 0.00 0.03 -0.14 0.00 0.03 -0.12 5 6 0.00 -0.00 -0.13 0.00 0.00 0.28 0.00 0.00 0.22 6 6 -0.00 0.01 0.07 -0.00 -0.03 -0.14 0.00 -0.03 -0.12 7 6 0.00 0.04 -0.04 0.00 -0.08 0.09 -0.00 -0.06 0.09 8 1 0.00 -0.11 0.04 0.00 0.24 -0.09 -0.00 0.19 -0.04 9 1 -0.00 -0.05 0.04 -0.00 0.11 -0.09 0.00 0.11 -0.05 10 1 -0.00 -0.00 0.22 -0.00 0.00 -0.47 -0.00 0.00 -0.33 11 1 0.00 0.05 0.04 0.00 -0.11 -0.09 -0.00 -0.11 -0.05 12 1 -0.00 0.11 0.04 -0.00 -0.24 -0.09 0.00 -0.19 -0.04 13 6 0.00 -0.00 0.07 0.00 -0.00 0.10 -0.00 0.00 -0.13 14 6 -0.04 0.02 -0.06 -0.06 0.04 -0.08 0.05 -0.03 0.09 15 6 -0.01 0.01 0.09 -0.02 0.01 0.13 0.03 -0.02 -0.12 16 6 -0.00 0.00 -0.18 -0.00 0.00 -0.25 0.00 -0.00 0.22 17 6 0.01 -0.01 0.09 0.02 -0.01 0.13 -0.03 0.02 -0.12 18 6 0.04 -0.02 -0.06 0.06 -0.04 -0.08 -0.05 0.03 0.09 19 1 -0.13 0.08 0.06 -0.19 0.11 0.08 0.16 -0.09 -0.04 20 1 -0.06 0.03 0.06 -0.08 0.05 0.08 0.10 -0.06 -0.05 21 1 -0.00 0.00 0.30 -0.00 0.00 0.42 0.00 -0.00 -0.33 22 1 0.06 -0.03 0.06 0.08 -0.05 0.08 -0.10 0.06 -0.05 23 1 0.13 -0.08 0.06 0.19 -0.11 0.08 -0.16 0.09 -0.04 24 6 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.13 25 6 -0.07 -0.04 0.10 0.01 0.01 -0.01 -0.05 -0.03 0.09 26 6 -0.02 -0.01 -0.16 0.00 0.00 0.01 -0.03 -0.02 -0.12 27 6 -0.00 -0.00 0.31 0.00 0.00 -0.03 -0.00 -0.00 0.22 28 6 0.02 0.01 -0.16 -0.00 -0.00 0.01 0.03 0.02 -0.12 29 6 0.07 0.04 0.10 -0.01 -0.01 -0.01 0.05 0.03 0.09 30 1 -0.23 -0.13 -0.10 0.02 0.01 0.01 -0.16 -0.09 -0.04 31 1 -0.10 -0.06 -0.09 0.01 0.01 0.01 -0.10 -0.06 -0.05 32 1 -0.00 -0.00 -0.51 -0.00 0.00 0.05 -0.00 -0.00 -0.33 33 1 0.10 0.06 -0.09 -0.01 -0.01 0.01 0.10 0.06 -0.05 34 1 0.23 0.13 -0.10 -0.02 -0.01 0.01 0.16 0.09 -0.04 79 80 81 E' E' A1' Frequencies -- 1630.8579 1630.8579 1634.3689 Red. masses -- 5.0132 5.0132 5.0873 Frc consts -- 7.8560 7.8560 8.0065 IR Inten -- 13.5439 13.5466 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 0.09 -0.00 -0.00 0.08 -0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.20 -0.03 -0.00 -0.14 -0.03 4 6 0.00 0.00 -0.00 -0.00 0.25 -0.09 0.00 0.17 -0.06 5 6 -0.00 -0.00 -0.00 0.00 -0.14 0.00 -0.00 -0.10 0.00 6 6 0.00 0.00 0.00 -0.00 0.25 0.09 -0.00 0.17 0.06 7 6 0.00 -0.00 0.00 -0.00 -0.20 0.03 0.00 -0.14 0.03 8 1 -0.00 0.00 -0.00 0.00 0.13 -0.17 0.00 0.12 -0.13 9 1 -0.00 -0.00 -0.00 0.00 -0.31 -0.23 -0.00 -0.21 -0.16 10 1 0.00 -0.00 0.00 -0.00 -0.16 -0.00 0.00 -0.11 -0.00 11 1 -0.00 -0.00 0.00 0.00 -0.31 0.23 0.00 -0.21 0.16 12 1 -0.00 0.00 0.00 0.00 0.13 0.17 -0.00 0.12 0.13 13 6 0.07 -0.04 -0.00 -0.04 0.02 0.00 0.07 -0.04 -0.00 14 6 -0.15 0.08 -0.03 0.08 -0.05 0.02 -0.12 0.07 -0.03 15 6 0.18 -0.11 -0.08 -0.11 0.06 0.04 0.15 -0.09 -0.06 16 6 -0.11 0.06 0.00 0.06 -0.04 -0.00 -0.08 0.05 0.00 17 6 0.18 -0.11 0.08 -0.11 0.06 -0.04 0.15 -0.09 0.06 18 6 -0.15 0.08 0.03 0.08 -0.05 -0.02 -0.12 0.07 0.03 19 1 0.10 -0.06 -0.15 -0.06 0.03 0.09 0.10 -0.06 -0.13 20 1 -0.23 0.13 -0.20 0.13 -0.08 0.12 -0.18 0.10 -0.16 21 1 -0.12 0.07 -0.00 0.07 -0.04 0.00 -0.10 0.06 -0.00 22 1 -0.23 0.13 0.20 0.13 -0.08 -0.12 -0.18 0.10 0.16 23 1 0.10 -0.06 0.15 -0.06 0.03 -0.09 0.10 -0.06 0.13 24 6 0.07 0.04 0.00 0.04 0.02 0.00 -0.07 -0.04 -0.00 25 6 -0.15 -0.08 0.03 -0.08 -0.05 0.02 0.12 0.07 -0.03 26 6 0.18 0.11 0.08 0.11 0.06 0.04 -0.15 -0.09 -0.06 27 6 -0.11 -0.06 -0.00 -0.06 -0.04 -0.00 0.08 0.05 0.00 28 6 0.18 0.11 -0.08 0.11 0.06 -0.04 -0.15 -0.09 0.06 29 6 -0.15 -0.08 -0.03 -0.08 -0.05 -0.02 0.12 0.07 0.03 30 1 0.10 0.06 0.15 0.06 0.03 0.09 -0.10 -0.06 -0.13 31 1 -0.23 -0.13 0.20 -0.13 -0.08 0.12 0.18 0.10 -0.16 32 1 -0.12 -0.07 0.00 -0.07 -0.04 0.00 0.10 0.06 -0.00 33 1 -0.23 -0.13 -0.20 -0.13 -0.08 -0.12 0.18 0.10 0.16 34 1 0.10 0.06 -0.15 0.06 0.03 -0.09 -0.10 -0.06 0.13 82 83 84 E' E' A1' Frequencies -- 3202.6848 3202.6848 3205.1019 Red. masses -- 1.0864 1.0864 1.0866 Frc consts -- 6.5653 6.5653 6.5768 IR Inten -- 1.3994 1.3987 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 -0.02 0.03 -0.00 0.00 -0.00 0.00 0.01 -0.02 4 6 -0.00 -0.02 -0.03 -0.00 0.00 0.00 0.00 0.01 0.02 5 6 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 6 6 -0.00 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.01 -0.02 7 6 -0.00 -0.02 -0.03 -0.00 0.00 0.00 0.00 0.01 0.02 8 1 0.00 0.19 0.34 0.00 -0.00 -0.00 -0.00 -0.11 -0.19 9 1 -0.00 0.19 -0.34 -0.00 -0.00 0.00 -0.00 -0.15 0.27 10 1 -0.00 -0.23 0.00 -0.00 0.00 -0.00 0.00 0.20 0.00 11 1 -0.00 0.19 0.34 -0.00 -0.00 -0.00 0.00 -0.15 -0.27 12 1 0.00 0.19 -0.34 0.00 -0.00 0.00 -0.00 -0.11 0.19 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.00 -0.02 15 6 0.01 -0.00 0.01 -0.01 0.01 -0.03 0.01 -0.01 0.02 16 6 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 17 6 0.01 -0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.02 18 6 0.01 -0.00 0.01 -0.01 0.01 -0.03 0.01 -0.00 0.02 19 1 -0.08 0.05 -0.17 0.14 -0.08 0.30 -0.09 0.05 -0.19 20 1 -0.08 0.05 0.17 0.14 -0.08 -0.29 -0.13 0.08 0.27 21 1 0.10 -0.06 -0.00 -0.17 0.10 0.00 0.17 -0.10 0.00 22 1 -0.08 0.05 -0.17 0.14 -0.08 0.29 -0.13 0.08 -0.27 23 1 -0.08 0.05 0.17 0.14 -0.08 -0.30 -0.09 0.05 0.19 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.00 -0.02 26 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 27 6 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 28 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 29 6 -0.01 -0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.00 0.02 30 1 0.08 0.05 -0.17 0.14 0.08 -0.30 0.09 0.05 -0.19 31 1 0.08 0.05 0.17 0.14 0.08 0.29 0.13 0.08 0.27 32 1 -0.10 -0.06 -0.00 -0.17 -0.10 -0.00 -0.17 -0.10 0.00 33 1 0.08 0.05 -0.17 0.14 0.08 -0.29 0.13 0.08 -0.27 34 1 0.08 0.05 0.17 0.14 0.08 0.30 0.09 0.05 0.19 85 86 87 E" E" A2" Frequencies -- 3206.7051 3206.7051 3209.4749 Red. masses -- 1.0871 1.0871 1.0878 Frc consts -- 6.5861 6.5861 6.6020 IR Inten -- 0.0000 0.0000 0.2693 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 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.01 0.02 4 6 -0.00 -0.01 -0.01 -0.00 0.01 0.03 -0.00 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.00 0.01 -0.02 7 6 -0.00 0.01 0.01 -0.00 -0.02 -0.03 0.00 0.01 0.02 8 1 -0.00 -0.07 -0.13 -0.00 0.20 0.36 -0.00 -0.13 -0.22 9 1 0.00 -0.06 0.11 0.00 0.17 -0.31 0.00 -0.16 0.27 10 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.06 0.11 -0.00 -0.17 -0.31 0.00 0.16 0.27 12 1 0.00 0.07 -0.13 0.00 -0.20 0.36 0.00 0.13 -0.22 13 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 15 6 -0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.02 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.01 -0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.02 18 6 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 19 1 -0.12 0.07 -0.25 -0.14 0.08 -0.29 -0.11 0.06 -0.22 20 1 -0.10 0.06 0.21 -0.12 0.07 0.25 -0.13 0.08 0.27 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 0.10 -0.06 0.21 0.12 -0.07 0.25 0.13 -0.08 0.27 23 1 0.12 -0.07 -0.25 0.14 -0.08 -0.29 0.11 -0.06 -0.22 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.02 -0.01 -0.03 0.00 0.00 0.01 0.01 0.01 0.02 26 6 -0.01 -0.01 0.03 0.00 0.00 -0.00 0.01 0.01 -0.02 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 29 6 0.02 0.01 -0.03 -0.00 -0.00 0.01 -0.01 -0.01 0.02 30 1 -0.18 -0.11 0.37 0.03 0.02 -0.07 0.11 0.06 -0.22 31 1 -0.16 -0.09 -0.32 0.03 0.02 0.06 0.13 0.08 0.27 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.16 0.09 -0.32 -0.03 -0.02 0.06 -0.13 -0.08 0.27 34 1 0.18 0.11 0.37 -0.03 -0.02 -0.07 -0.11 -0.06 -0.22 88 89 90 E' E' A1' Frequencies -- 3217.5842 3217.5842 3220.4835 Red. masses -- 1.0923 1.0923 1.0924 Frc consts -- 6.6626 6.6626 6.6755 IR Inten -- 0.2974 0.2977 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 -0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.02 4 6 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 5 6 0.00 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.00 6 6 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.01 7 6 -0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.02 8 1 0.00 0.20 0.35 0.00 -0.00 -0.00 0.00 0.16 0.28 9 1 -0.00 -0.14 0.24 -0.00 0.00 -0.00 -0.00 -0.07 0.11 10 1 -0.00 0.43 -0.00 -0.00 -0.00 0.00 -0.00 0.30 0.00 11 1 -0.00 -0.14 -0.24 -0.00 0.00 0.00 0.00 -0.07 -0.11 12 1 0.00 0.20 -0.35 0.00 -0.00 0.00 0.00 0.16 -0.28 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.01 -0.00 -0.02 -0.01 0.01 0.03 -0.01 0.01 0.02 15 6 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.00 0.01 16 6 0.02 -0.01 -0.00 -0.03 0.02 0.00 -0.02 0.01 -0.00 17 6 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.01 18 6 0.01 -0.00 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 19 1 -0.09 0.05 -0.17 0.15 -0.09 0.30 0.14 -0.08 0.28 20 1 0.06 -0.03 -0.12 -0.10 0.06 0.21 -0.06 0.03 0.11 21 1 -0.19 0.11 0.00 0.32 -0.19 -0.00 0.26 -0.15 0.00 22 1 0.06 -0.03 0.12 -0.10 0.06 -0.21 -0.06 0.03 -0.11 23 1 -0.09 0.05 0.17 0.15 -0.09 -0.30 0.14 -0.08 -0.28 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 -0.01 -0.00 -0.02 -0.01 -0.01 -0.03 0.01 0.01 0.02 26 6 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.01 -0.00 0.01 27 6 -0.02 -0.01 -0.00 -0.03 -0.02 -0.00 0.02 0.01 -0.00 28 6 0.01 0.00 0.01 0.01 0.01 0.02 -0.01 -0.00 -0.01 29 6 -0.01 -0.00 0.02 -0.01 -0.01 0.03 0.01 0.01 -0.02 30 1 0.09 0.05 -0.17 0.15 0.09 -0.30 -0.14 -0.08 0.28 31 1 -0.06 -0.03 -0.12 -0.10 -0.06 -0.21 0.06 0.03 0.11 32 1 0.19 0.11 0.00 0.32 0.19 0.00 -0.26 -0.15 0.00 33 1 -0.06 -0.03 0.12 -0.10 -0.06 0.21 0.06 0.03 -0.11 34 1 0.09 0.05 0.17 0.15 0.09 0.30 -0.14 -0.08 -0.28 91 92 93 E" E" A2" Frequencies -- 3221.3382 3221.3382 3223.7475 Red. masses -- 1.0950 1.0950 1.0947 Frc consts -- 6.6947 6.6947 6.7028 IR Inten -- 0.0000 0.0000 7.0211 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 -0.01 0.01 0.00 0.02 -0.03 0.00 0.01 -0.02 4 6 -0.00 0.01 0.01 -0.00 -0.02 -0.03 -0.00 -0.01 -0.02 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.00 0.01 -0.02 7 6 -0.00 0.01 0.01 -0.00 -0.02 -0.03 0.00 -0.01 -0.02 8 1 -0.00 -0.06 -0.10 -0.00 0.18 0.31 0.00 0.16 0.27 9 1 0.00 0.07 -0.12 0.00 -0.21 0.36 0.00 -0.13 0.22 10 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 -0.07 -0.12 -0.00 0.21 0.36 0.00 0.13 0.22 12 1 0.00 0.06 -0.10 0.00 -0.18 0.31 -0.00 -0.16 0.27 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.01 0.01 0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 15 6 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.02 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.01 0.01 0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 18 6 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.02 19 1 -0.11 0.06 -0.22 -0.12 0.07 -0.24 0.14 -0.08 0.27 20 1 0.13 -0.07 -0.25 0.14 -0.08 -0.28 -0.11 0.06 0.22 21 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.13 0.07 -0.25 -0.14 0.08 -0.28 0.11 -0.06 0.22 23 1 0.11 -0.06 -0.22 0.12 -0.07 -0.24 -0.14 0.08 0.27 24 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 -0.02 -0.01 -0.03 0.00 0.00 0.01 -0.01 -0.01 -0.02 26 6 0.02 0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.02 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 -0.02 -0.01 -0.03 0.00 0.00 0.01 -0.01 -0.01 -0.02 29 6 0.02 0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.02 30 1 -0.16 -0.09 0.32 0.03 0.02 -0.07 -0.14 -0.08 0.27 31 1 0.18 0.11 0.37 -0.04 -0.02 -0.08 0.11 0.06 0.22 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.18 -0.11 0.37 0.04 0.02 -0.08 -0.11 -0.06 0.22 34 1 0.16 0.09 0.32 -0.03 -0.02 -0.07 0.14 0.08 0.27 94 95 96 E' E' A1' Frequencies -- 3231.9859 3231.9859 3232.2644 Red. masses -- 1.0979 1.0979 1.0981 Frc consts -- 6.7570 6.7570 6.7593 IR Inten -- 1.2979 1.2971 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 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 4 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 5 6 -0.00 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.00 6 6 0.00 -0.01 0.03 0.00 0.00 -0.00 0.00 -0.01 0.02 7 6 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 8 1 -0.00 -0.06 -0.11 -0.00 0.00 0.00 -0.00 -0.06 -0.10 9 1 0.00 0.15 -0.28 0.00 -0.00 0.00 0.00 0.11 -0.20 10 1 0.00 0.65 0.00 0.00 -0.00 -0.00 0.00 0.45 -0.00 11 1 0.00 0.15 0.28 0.00 -0.00 -0.00 0.00 0.11 0.20 12 1 -0.00 -0.06 0.11 -0.00 0.00 -0.00 -0.00 -0.06 0.10 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 0.01 -0.00 -0.01 0.01 -0.00 -0.01 15 6 0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.02 16 6 0.03 -0.01 0.00 -0.04 0.03 -0.00 -0.03 0.02 0.00 17 6 0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.01 0.00 0.02 18 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 19 1 0.03 -0.02 0.05 -0.05 0.03 -0.10 -0.05 0.03 -0.10 20 1 -0.07 0.04 0.14 0.12 -0.07 -0.24 0.10 -0.06 -0.20 21 1 -0.28 0.16 -0.00 0.49 -0.28 0.00 0.39 -0.22 -0.00 22 1 -0.07 0.04 -0.14 0.12 -0.07 0.24 0.10 -0.06 0.20 23 1 0.03 -0.02 -0.05 -0.05 0.03 0.10 -0.05 0.03 0.10 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 26 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.01 0.00 -0.02 27 6 -0.03 -0.01 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 28 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.00 0.02 29 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 30 1 -0.03 -0.02 0.06 -0.05 -0.03 0.10 0.05 0.03 -0.10 31 1 0.07 0.04 0.14 0.12 0.07 0.24 -0.10 -0.06 -0.20 32 1 0.29 0.17 -0.00 0.49 0.28 -0.00 -0.39 -0.22 -0.00 33 1 0.07 0.04 -0.14 0.12 0.07 -0.24 -0.10 -0.06 0.20 34 1 -0.03 -0.02 -0.06 -0.05 -0.03 -0.10 0.05 0.03 0.10 ------------------- - 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 -- 4846.634513 4846.634513 7772.428078 X 0.922612 0.385729 0.000000 Y -0.385729 0.922612 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) 0.01787 0.01787 0.01114 Rotational constants (GHZ): 0.37237 0.37237 0.23220 3 imaginary frequencies ignored. Zero-point vibrational energy 724423.2 (Joules/Mol) 173.14131 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.38 71.38 98.82 146.24 146.24 (Kelvin) 221.52 367.35 367.35 374.36 413.90 515.74 515.74 646.25 698.61 698.62 892.95 892.95 894.87 894.87 897.74 990.12 1017.02 1017.02 1025.54 1026.83 1059.14 1059.14 1166.95 1191.07 1191.53 1191.53 1300.17 1300.17 1311.28 1346.11 1346.11 1387.83 1393.39 1393.39 1439.04 1439.04 1449.58 1452.40 1455.40 1455.40 1518.65 1523.83 1523.83 1585.29 1585.29 1628.85 1716.50 1730.36 1730.36 1732.73 1757.40 1757.40 1767.05 1822.22 1822.22 1883.05 1883.06 1915.61 1956.19 1956.19 1976.50 2084.74 2084.74 2131.36 2163.20 2163.20 2186.38 2315.95 2315.95 2338.20 2346.44 2346.44 2351.49 4607.95 4607.95 4611.43 4613.73 4613.73 4617.72 4629.39 4629.39 4633.56 4634.79 4634.79 4638.25 4650.11 4650.11 4650.51 Zero-point correction= 0.275918 (Hartree/Particle) Thermal correction to Energy= 0.289400 Thermal correction to Enthalpy= 0.290344 Thermal correction to Gibbs Free Energy= 0.236156 Sum of electronic and zero-point Energies= -732.463802 Sum of electronic and thermal Energies= -732.450320 Sum of electronic and thermal Enthalpies= -732.449376 Sum of electronic and thermal Free Energies= -732.503564 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 181.601 55.542 114.047 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.366 Rotational 0.889 2.981 30.007 Vibrational 179.824 49.580 41.674 Vibration 1 0.595 1.978 4.833 Vibration 2 0.595 1.978 4.833 Vibration 3 0.598 1.969 4.191 Vibration 4 0.604 1.948 3.423 Vibration 5 0.604 1.948 3.423 Vibration 6 0.619 1.898 2.623 Vibration 7 0.666 1.754 1.694 Vibration 8 0.666 1.754 1.694 Vibration 9 0.668 1.745 1.660 Vibration 10 0.685 1.697 1.488 Vibration 11 0.733 1.558 1.129 Vibration 12 0.733 1.558 1.129 Vibration 13 0.808 1.363 0.798 Vibration 14 0.842 1.282 0.695 Vibration 15 0.842 1.282 0.695 Vibration 16 0.981 0.988 0.416 Vibration 17 0.981 0.988 0.416 Q Log10(Q) Ln(Q) Total Bot 0.237516-108 -108.624307 -250.116710 Total V=0 0.194609D+19 18.289162 42.112353 Vib (Bot) 0.197743-122 -122.703898 -282.536166 Vib (Bot) 1 0.416687D+01 0.619810 1.427164 Vib (Bot) 2 0.416669D+01 0.619791 1.427122 Vib (Bot) 3 0.300347D+01 0.477624 1.099769 Vib (Bot) 4 0.201845D+01 0.305018 0.702330 Vib (Bot) 5 0.201845D+01 0.305018 0.702330 Vib (Bot) 6 0.131545D+01 0.119075 0.274181 Vib (Bot) 7 0.762467D+00 -0.117779 -0.271196 Vib (Bot) 8 0.762467D+00 -0.117779 -0.271196 Vib (Bot) 9 0.746416D+00 -0.127019 -0.292472 Vib (Bot) 10 0.665586D+00 -0.176796 -0.407088 Vib (Bot) 11 0.511855D+00 -0.290853 -0.669714 Vib (Bot) 12 0.511855D+00 -0.290853 -0.669714 Vib (Bot) 13 0.382044D+00 -0.417886 -0.962219 Vib (Bot) 14 0.342792D+00 -0.464969 -1.070631 Vib (Bot) 15 0.342791D+00 -0.464970 -1.070633 Vib (Bot) 16 0.235475D+00 -0.628055 -1.446150 Vib (Bot) 17 0.235474D+00 -0.628056 -1.446153 Vib (V=0) 0.162021D+05 4.209572 9.692897 Vib (V=0) 1 0.469676D+01 0.671798 1.546873 Vib (V=0) 2 0.469658D+01 0.671782 1.546835 Vib (V=0) 3 0.354481D+01 0.549593 1.265484 Vib (V=0) 4 0.257946D+01 0.411528 0.947579 Vib (V=0) 5 0.257946D+01 0.411528 0.947579 Vib (V=0) 6 0.190727D+01 0.280413 0.645674 Vib (V=0) 7 0.141179D+01 0.149769 0.344857 Vib (V=0) 8 0.141179D+01 0.149769 0.344857 Vib (V=0) 9 0.139841D+01 0.145634 0.335335 Vib (V=0) 10 0.133247D+01 0.124657 0.287033 Vib (V=0) 11 0.121554D+01 0.084769 0.195187 Vib (V=0) 12 0.121554D+01 0.084769 0.195187 Vib (V=0) 13 0.112925D+01 0.052791 0.121555 Vib (V=0) 14 0.110622D+01 0.043843 0.100952 Vib (V=0) 15 0.110622D+01 0.043843 0.100951 Vib (V=0) 16 0.105267D+01 0.022294 0.051334 Vib (V=0) 17 0.105267D+01 0.022294 0.051333 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.148997D+09 8.173178 18.819438 Rotational 0.806145D+06 5.906413 13.600018 ***** 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 -0.000042667 3 6 0.000003396 -0.000000000 -0.000006669 4 6 0.000135112 -0.000000000 -0.000067047 5 6 0.000000000 -0.000000000 -0.000010965 6 6 -0.000135112 -0.000000000 -0.000067047 7 6 -0.000003396 -0.000000000 -0.000006669 8 1 0.000054735 0.000000000 0.000053450 9 1 0.000045461 0.000000000 0.000051294 10 1 -0.000000000 0.000000000 0.000021101 11 1 -0.000045461 0.000000000 0.000051294 12 1 -0.000054735 0.000000000 0.000053450 13 6 -0.000000000 -0.000036951 0.000021334 14 6 0.000003396 -0.000005776 0.000003335 15 6 0.000135112 -0.000058065 0.000033524 16 6 0.000000000 -0.000009496 0.000005483 17 6 -0.000135112 -0.000058065 0.000033524 18 6 -0.000003396 -0.000005776 0.000003335 19 1 0.000054735 0.000046289 -0.000026725 20 1 0.000045461 0.000044422 -0.000025647 21 1 0.000000000 0.000018274 -0.000010551 22 1 -0.000045461 0.000044422 -0.000025647 23 1 -0.000054735 0.000046289 -0.000026725 24 6 -0.000000000 0.000036951 0.000021334 25 6 0.000003396 0.000005776 0.000003335 26 6 0.000135112 0.000058065 0.000033524 27 6 0.000000000 0.000009496 0.000005483 28 6 -0.000135112 0.000058065 0.000033524 29 6 -0.000003396 0.000005776 0.000003335 30 1 0.000054735 -0.000046289 -0.000026725 31 1 0.000045461 -0.000044422 -0.000025647 32 1 0.000000000 -0.000018274 -0.000010551 33 1 -0.000045461 -0.000044422 -0.000025647 34 1 -0.000054735 -0.000046289 -0.000026725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135112 RMS 0.000045082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082909 RMS 0.000027233 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 --- -0.09039 -0.05662 -0.05662 0.00959 0.01169 Eigenvalues --- 0.01170 0.01591 0.01633 0.01633 0.01748 Eigenvalues --- 0.01758 0.01758 0.01896 0.02016 0.02016 Eigenvalues --- 0.02208 0.02281 0.02281 0.02455 0.02487 Eigenvalues --- 0.02487 0.02703 0.02732 0.02732 0.02743 Eigenvalues --- 0.02751 0.02751 0.02845 0.02878 0.02878 Eigenvalues --- 0.03095 0.05563 0.05563 0.11128 0.11153 Eigenvalues --- 0.11153 0.11519 0.11788 0.11788 0.11881 Eigenvalues --- 0.12290 0.12290 0.12528 0.12584 0.12584 Eigenvalues --- 0.12885 0.12885 0.13099 0.13104 0.15700 Eigenvalues --- 0.15700 0.17465 0.17465 0.18039 0.18466 Eigenvalues --- 0.18466 0.18651 0.18910 0.18910 0.19066 Eigenvalues --- 0.27862 0.27862 0.28157 0.28478 0.28478 Eigenvalues --- 0.34337 0.36193 0.36193 0.36251 0.36339 Eigenvalues --- 0.36339 0.36451 0.36451 0.36451 0.36483 Eigenvalues --- 0.36483 0.36547 0.36677 0.36715 0.36715 Eigenvalues --- 0.36743 0.40684 0.40684 0.41188 0.41832 Eigenvalues --- 0.41832 0.41946 0.46690 0.46690 0.46961 Eigenvalues --- 0.46961 0.46998 0.47072 0.51133 0.51133 Eigenvalues --- 0.51192 Eigenvalue 1 is -9.04D-02 should be greater than 0.000000 Eigenvector: D2 D4 D7 D5 D9 1 0.28413 0.28413 0.28413 0.28413 0.28413 D11 D10 D12 D8 D6 1 0.28413 0.28413 0.28413 0.28413 0.28413 Eigenvalue 2 is -5.66D-02 should be greater than 0.000000 Eigenvector: D9 D10 D11 D12 D5 1 0.33645 0.33645 0.33644 0.33644 -0.33585 D6 D7 D8 A4 A5 1 -0.33585 -0.33584 -0.33584 0.15338 -0.15338 Eigenvalue 3 is -5.66D-02 should be greater than 0.000000 Eigenvector: D1 D2 D3 D4 D5 1 -0.38815 -0.38815 -0.38815 -0.38815 0.19460 D6 D7 D8 D12 D11 1 0.19460 0.19460 0.19460 0.19355 0.19355 Angle between quadratic step and forces= 24.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024692 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.14D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76653 0.00003 0.00000 0.00007 0.00007 2.76660 R2 2.76653 0.00003 0.00000 0.00007 0.00007 2.76660 R3 2.76653 0.00003 0.00000 0.00007 0.00007 2.76660 R4 2.65872 0.00003 0.00000 0.00006 0.00006 2.65877 R5 2.65872 0.00003 0.00000 0.00006 0.00006 2.65877 R6 2.63421 -0.00001 0.00000 -0.00006 -0.00006 2.63416 R7 2.05033 -0.00007 0.00000 -0.00019 -0.00019 2.05014 R8 2.63554 0.00002 0.00000 0.00008 0.00008 2.63562 R9 2.05196 -0.00001 0.00000 -0.00005 -0.00005 2.05191 R10 2.63554 0.00002 0.00000 0.00008 0.00008 2.63562 R11 2.05053 0.00002 0.00000 0.00006 0.00006 2.05060 R12 2.63421 -0.00001 0.00000 -0.00006 -0.00006 2.63416 R13 2.05196 -0.00001 0.00000 -0.00005 -0.00005 2.05191 R14 2.05033 -0.00007 0.00000 -0.00019 -0.00019 2.05014 R15 2.65872 0.00003 0.00000 0.00006 0.00006 2.65877 R16 2.65872 0.00003 0.00000 0.00006 0.00006 2.65877 R17 2.63421 -0.00001 0.00000 -0.00006 -0.00006 2.63416 R18 2.05033 -0.00007 0.00000 -0.00019 -0.00019 2.05014 R19 2.63554 0.00002 0.00000 0.00008 0.00008 2.63562 R20 2.05196 -0.00001 0.00000 -0.00005 -0.00005 2.05191 R21 2.63554 0.00002 0.00000 0.00008 0.00008 2.63562 R22 2.05053 0.00002 0.00000 0.00006 0.00006 2.05060 R23 2.63421 -0.00001 0.00000 -0.00006 -0.00006 2.63416 R24 2.05196 -0.00001 0.00000 -0.00005 -0.00005 2.05191 R25 2.05033 -0.00007 0.00000 -0.00019 -0.00019 2.05014 R26 2.65872 0.00003 0.00000 0.00006 0.00006 2.65877 R27 2.65872 0.00003 0.00000 0.00006 0.00006 2.65877 R28 2.63421 -0.00001 0.00000 -0.00006 -0.00006 2.63416 R29 2.05033 -0.00007 0.00000 -0.00019 -0.00019 2.05014 R30 2.63554 0.00002 0.00000 0.00008 0.00008 2.63562 R31 2.05196 -0.00001 0.00000 -0.00005 -0.00005 2.05191 R32 2.63554 0.00002 0.00000 0.00008 0.00008 2.63562 R33 2.05053 0.00002 0.00000 0.00006 0.00006 2.05060 R34 2.63421 -0.00001 0.00000 -0.00006 -0.00006 2.63416 R35 2.05196 -0.00001 0.00000 -0.00005 -0.00005 2.05191 R36 2.05033 -0.00007 0.00000 -0.00019 -0.00019 2.05014 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 2.08805 0.00001 0.00000 0.00005 0.00005 2.08810 A5 2.08805 0.00001 0.00000 0.00005 0.00005 2.08810 A6 2.10708 -0.00003 0.00000 -0.00010 -0.00010 2.10699 A7 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A8 2.11084 0.00001 0.00000 0.00006 0.00006 2.11090 A9 2.09586 -0.00003 0.00000 -0.00018 -0.00018 2.09567 A10 2.10748 -0.00003 0.00000 -0.00017 -0.00017 2.10731 A11 2.07388 0.00008 0.00000 0.00064 0.00064 2.07452 A12 2.10183 -0.00005 0.00000 -0.00047 -0.00047 2.10135 A13 2.09136 0.00003 0.00000 0.00018 0.00018 2.09153 A14 2.09591 -0.00002 0.00000 -0.00009 -0.00009 2.09583 A15 2.09591 -0.00002 0.00000 -0.00009 -0.00009 2.09583 A16 2.10748 -0.00003 0.00000 -0.00017 -0.00017 2.10731 A17 2.10183 -0.00005 0.00000 -0.00047 -0.00047 2.10135 A18 2.07388 0.00008 0.00000 0.00064 0.00064 2.07452 A19 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A20 2.11084 0.00001 0.00000 0.00006 0.00006 2.11090 A21 2.09586 -0.00003 0.00000 -0.00018 -0.00018 2.09567 A22 2.08805 0.00001 0.00000 0.00005 0.00005 2.08810 A23 2.08805 0.00001 0.00000 0.00005 0.00005 2.08810 A24 2.10708 -0.00003 0.00000 -0.00010 -0.00010 2.10699 A25 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A26 2.11084 0.00001 0.00000 0.00006 0.00006 2.11090 A27 2.09586 -0.00003 0.00000 -0.00018 -0.00018 2.09567 A28 2.10748 -0.00003 0.00000 -0.00017 -0.00017 2.10731 A29 2.07388 0.00008 0.00000 0.00064 0.00064 2.07452 A30 2.10183 -0.00005 0.00000 -0.00047 -0.00047 2.10135 A31 2.09136 0.00003 0.00000 0.00018 0.00018 2.09153 A32 2.09591 -0.00002 0.00000 -0.00009 -0.00009 2.09583 A33 2.09591 -0.00002 0.00000 -0.00009 -0.00009 2.09583 A34 2.10748 -0.00003 0.00000 -0.00017 -0.00017 2.10731 A35 2.10183 -0.00005 0.00000 -0.00047 -0.00047 2.10135 A36 2.07388 0.00008 0.00000 0.00064 0.00064 2.07452 A37 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A38 2.11084 0.00001 0.00000 0.00006 0.00006 2.11090 A39 2.09586 -0.00003 0.00000 -0.00018 -0.00018 2.09567 A40 2.08805 0.00001 0.00000 0.00005 0.00005 2.08810 A41 2.08805 0.00001 0.00000 0.00005 0.00005 2.08810 A42 2.10708 -0.00003 0.00000 -0.00010 -0.00010 2.10699 A43 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A44 2.11084 0.00001 0.00000 0.00006 0.00006 2.11090 A45 2.09586 -0.00003 0.00000 -0.00018 -0.00018 2.09567 A46 2.10748 -0.00003 0.00000 -0.00017 -0.00017 2.10731 A47 2.07388 0.00008 0.00000 0.00064 0.00064 2.07452 A48 2.10183 -0.00005 0.00000 -0.00047 -0.00047 2.10135 A49 2.09136 0.00003 0.00000 0.00018 0.00018 2.09153 A50 2.09591 -0.00002 0.00000 -0.00009 -0.00009 2.09583 A51 2.09591 -0.00002 0.00000 -0.00009 -0.00009 2.09583 A52 2.10748 -0.00003 0.00000 -0.00017 -0.00017 2.10731 A53 2.10183 -0.00005 0.00000 -0.00047 -0.00047 2.10135 A54 2.07388 0.00008 0.00000 0.00064 0.00064 2.07452 A55 2.07649 0.00003 0.00000 0.00012 0.00012 2.07661 A56 2.11084 0.00001 0.00000 0.00006 0.00006 2.11090 A57 2.09586 -0.00003 0.00000 -0.00018 -0.00018 2.09567 D1 -1.57080 0.00000 0.00000 -0.00000 0.00000 -1.57080 D2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D4 -1.57080 -0.00000 0.00000 0.00000 0.00000 -1.57080 D5 1.57080 -0.00000 0.00000 -0.00000 -0.00000 1.57080 D6 -1.57080 -0.00000 0.00000 0.00000 0.00000 -1.57080 D7 -1.57080 -0.00000 0.00000 -0.00000 -0.00000 -1.57080 D8 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 D9 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D10 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 D11 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D12 -1.57080 0.00000 0.00000 -0.00000 0.00000 -1.57080 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 0.000083 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-3.610239D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 -DE/DX = 0.0 ! ! R2 R(1,13) 1.464 -DE/DX = 0.0 ! ! R3 R(1,24) 1.464 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4069 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4069 -DE/DX = 0.0 ! ! R6 R(3,4) 1.394 -DE/DX = 0.0 ! ! R7 R(3,12) 1.085 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3947 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0859 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3947 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0851 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,8) 1.085 -DE/DX = -0.0001 ! ! R15 R(13,14) 1.4069 -DE/DX = 0.0 ! ! R16 R(13,18) 1.4069 -DE/DX = 0.0 ! ! R17 R(14,15) 1.394 -DE/DX = 0.0 ! ! R18 R(14,23) 1.085 -DE/DX = -0.0001 ! ! R19 R(15,16) 1.3947 -DE/DX = 0.0 ! ! R20 R(15,22) 1.0859 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3947 -DE/DX = 0.0 ! ! R22 R(16,21) 1.0851 -DE/DX = 0.0 ! ! R23 R(17,18) 1.394 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0859 -DE/DX = 0.0 ! ! R25 R(18,19) 1.085 -DE/DX = -0.0001 ! ! R26 R(24,25) 1.4069 -DE/DX = 0.0 ! ! R27 R(24,29) 1.4069 -DE/DX = 0.0 ! ! R28 R(25,26) 1.394 -DE/DX = 0.0 ! ! R29 R(25,34) 1.085 -DE/DX = -0.0001 ! ! R30 R(26,27) 1.3947 -DE/DX = 0.0 ! ! R31 R(26,33) 1.0859 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3947 -DE/DX = 0.0 ! ! R33 R(27,32) 1.0851 -DE/DX = 0.0 ! ! R34 R(28,29) 1.394 -DE/DX = 0.0 ! ! R35 R(28,31) 1.0859 -DE/DX = 0.0 ! ! R36 R(29,30) 1.085 -DE/DX = -0.0001 ! ! 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) 119.6365 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.6365 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.7269 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.974 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.9423 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.0837 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7496 -DE/DX = 0.0 ! ! A11 A(3,4,11) 118.8245 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 120.4259 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 119.8259 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.0871 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.0871 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.7496 -DE/DX = 0.0 ! ! A17 A(5,6,9) 120.4259 -DE/DX = -0.0001 ! ! A18 A(7,6,9) 118.8245 -DE/DX = 0.0001 ! ! A19 A(2,7,6) 118.974 -DE/DX = 0.0 ! ! A20 A(2,7,8) 120.9423 -DE/DX = 0.0 ! ! A21 A(6,7,8) 120.0837 -DE/DX = 0.0 ! ! A22 A(1,13,14) 119.6365 -DE/DX = 0.0 ! ! A23 A(1,13,18) 119.6365 -DE/DX = 0.0 ! ! A24 A(14,13,18) 120.7269 -DE/DX = 0.0 ! ! A25 A(13,14,15) 118.974 -DE/DX = 0.0 ! ! A26 A(13,14,23) 120.9423 -DE/DX = 0.0 ! ! A27 A(15,14,23) 120.0837 -DE/DX = 0.0 ! ! A28 A(14,15,16) 120.7496 -DE/DX = 0.0 ! ! A29 A(14,15,22) 118.8245 -DE/DX = 0.0001 ! ! A30 A(16,15,22) 120.4259 -DE/DX = -0.0001 ! ! A31 A(15,16,17) 119.8259 -DE/DX = 0.0 ! ! A32 A(15,16,21) 120.0871 -DE/DX = 0.0 ! ! A33 A(17,16,21) 120.0871 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.7496 -DE/DX = 0.0 ! ! A35 A(16,17,20) 120.4259 -DE/DX = -0.0001 ! ! A36 A(18,17,20) 118.8245 -DE/DX = 0.0001 ! ! A37 A(13,18,17) 118.974 -DE/DX = 0.0 ! ! A38 A(13,18,19) 120.9423 -DE/DX = 0.0 ! ! A39 A(17,18,19) 120.0837 -DE/DX = 0.0 ! ! A40 A(1,24,25) 119.6365 -DE/DX = 0.0 ! ! A41 A(1,24,29) 119.6365 -DE/DX = 0.0 ! ! A42 A(25,24,29) 120.7269 -DE/DX = 0.0 ! ! A43 A(24,25,26) 118.974 -DE/DX = 0.0 ! ! A44 A(24,25,34) 120.9423 -DE/DX = 0.0 ! ! A45 A(26,25,34) 120.0837 -DE/DX = 0.0 ! ! A46 A(25,26,27) 120.7496 -DE/DX = 0.0 ! ! A47 A(25,26,33) 118.8245 -DE/DX = 0.0001 ! ! A48 A(27,26,33) 120.4259 -DE/DX = -0.0001 ! ! A49 A(26,27,28) 119.8259 -DE/DX = 0.0 ! ! A50 A(26,27,32) 120.0871 -DE/DX = 0.0 ! ! A51 A(28,27,32) 120.0871 -DE/DX = 0.0 ! ! A52 A(27,28,29) 120.7496 -DE/DX = 0.0 ! ! A53 A(27,28,31) 120.4259 -DE/DX = -0.0001 ! ! A54 A(29,28,31) 118.8245 -DE/DX = 0.0001 ! ! A55 A(24,29,28) 118.974 -DE/DX = 0.0 ! ! A56 A(24,29,30) 120.9423 -DE/DX = 0.0 ! ! A57 A(28,29,30) 120.0837 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -90.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 90.0 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) 90.0 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) -90.0 -DE/DX = 0.0 ! ! D5 D(2,1,13,14) 90.0 -DE/DX = 0.0 ! ! D6 D(2,1,13,18) -90.0 -DE/DX = 0.0 ! ! D7 D(24,1,13,14) -90.0 -DE/DX = 0.0 ! ! D8 D(24,1,13,18) 90.0 -DE/DX = 0.0 ! ! D9 D(2,1,24,25) -90.0 -DE/DX = 0.0 ! ! D10 D(2,1,24,29) 90.0 -DE/DX = 0.0 ! ! D11 D(13,1,24,25) 90.0 -DE/DX = 0.0 ! ! D12 D(13,1,24,29) -90.0 -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 0.188674D+03 0.279586D+02 0.311082D+02 aniso 0.627230D+01 0.929460D+00 0.103416D+01 xx 0.184493D+03 0.273390D+02 0.304187D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.190765D+03 0.282684D+02 0.314528D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.190765D+03 0.282685D+02 0.314530D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) perpendicular trityl D3h\\1,1\C,0.0000000009,0.0000 000024,0.0000000045\C,-0.0000000014,0.0000000078,1.463987099\C,1.22287 7023,0.0000000113,2.1597101488\C,1.2067579676,0.0000000164,3.553582147 7\C,-0.0000000059,0.000000018,4.2527510993\C,-1.2067579772,0.000000014 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IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 44 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 42.3 seconds. File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 10 11:36:08 2020.