Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/133841/Gau-94536.inp" -scrdir="/scratch/webmo-1704971/133841/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 94537. 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 22-Apr-2024 ****************************************** -------------------------------------------- #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; ----------------------------------------- C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 17 D19 0 H 11 B22 10 A21 9 D20 0 H 10 B23 9 A22 8 D21 0 H 9 B24 8 A23 5 D22 0 H 8 B25 5 A24 6 D23 0 H 4 B26 5 A25 6 D24 0 H 3 B27 4 A26 5 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.309 B9 1.54 B10 1.309 B11 1.54 B12 1.4245 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.09 B28 1.09 B29 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. D1 0. D2 0. D3 0. D4 180. D5 -180. D6 -180. D7 -180. D8 180. D9 -180. D10 0. D11 -180. D12 0. D13 0. D14 0. D15 -180. D16 180. D17 -180. D18 180. D19 -180. D20 0. D21 0. D22 0. D23 0. D24 -180. D25 -180. D26 -180. D27 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,30) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,29) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,28) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,27) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.309 estimate D2E/DX2 ! ! R14 R(8,26) 1.09 estimate D2E/DX2 ! ! R15 R(9,10) 1.54 estimate D2E/DX2 ! ! R16 R(9,25) 1.09 estimate D2E/DX2 ! ! R17 R(10,11) 1.309 estimate D2E/DX2 ! ! R18 R(10,24) 1.09 estimate D2E/DX2 ! ! R19 R(11,12) 1.54 estimate D2E/DX2 ! ! R20 R(11,23) 1.09 estimate D2E/DX2 ! ! R21 R(12,13) 1.4245 estimate D2E/DX2 ! ! R22 R(12,17) 1.4245 estimate D2E/DX2 ! ! R23 R(13,14) 1.4245 estimate D2E/DX2 ! ! R24 R(13,22) 1.09 estimate D2E/DX2 ! ! R25 R(14,15) 1.4245 estimate D2E/DX2 ! ! R26 R(14,21) 1.09 estimate D2E/DX2 ! ! R27 R(15,16) 1.4245 estimate D2E/DX2 ! ! R28 R(15,20) 1.09 estimate D2E/DX2 ! ! R29 R(16,17) 1.4245 estimate D2E/DX2 ! ! R30 R(16,19) 1.09 estimate D2E/DX2 ! ! R31 R(17,18) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,30) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,30) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,29) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,29) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,28) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,28) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,27) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,27) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,26) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,26) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,25) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,25) 120.0 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.0 estimate D2E/DX2 ! ! A26 A(9,10,24) 120.0 estimate D2E/DX2 ! ! A27 A(11,10,24) 120.0 estimate D2E/DX2 ! ! A28 A(10,11,12) 120.0 estimate D2E/DX2 ! ! A29 A(10,11,23) 120.0 estimate D2E/DX2 ! ! A30 A(12,11,23) 120.0 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.0 estimate D2E/DX2 ! ! A32 A(11,12,17) 120.0 estimate D2E/DX2 ! ! A33 A(13,12,17) 120.0 estimate D2E/DX2 ! ! A34 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A35 A(12,13,22) 120.0 estimate D2E/DX2 ! ! A36 A(14,13,22) 120.0 estimate D2E/DX2 ! ! A37 A(13,14,15) 120.0 estimate D2E/DX2 ! ! A38 A(13,14,21) 120.0 estimate D2E/DX2 ! ! A39 A(15,14,21) 120.0 estimate D2E/DX2 ! ! A40 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A41 A(14,15,20) 120.0 estimate D2E/DX2 ! ! A42 A(16,15,20) 120.0 estimate D2E/DX2 ! ! A43 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A44 A(15,16,19) 120.0 estimate D2E/DX2 ! ! A45 A(17,16,19) 120.0 estimate D2E/DX2 ! ! A46 A(12,17,16) 120.0 estimate D2E/DX2 ! ! A47 A(12,17,18) 120.0 estimate D2E/DX2 ! ! A48 A(16,17,18) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,29) 180.0 estimate D2E/DX2 ! ! D3 D(30,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(30,1,2,29) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(30,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(30,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,28) 180.0 estimate D2E/DX2 ! ! D11 D(29,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(29,2,3,28) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,27) 180.0 estimate D2E/DX2 ! ! D15 D(28,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(28,3,4,27) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(27,4,5,6) -180.0 estimate D2E/DX2 ! ! D20 D(27,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,26) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,26) 0.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,8,9,25) 0.0 estimate D2E/DX2 ! ! D31 D(26,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(26,8,9,25) -180.0 estimate D2E/DX2 ! ! D33 D(8,9,10,11) 180.0 estimate D2E/DX2 ! ! D34 D(8,9,10,24) 0.0 estimate D2E/DX2 ! ! D35 D(25,9,10,11) 0.0 estimate D2E/DX2 ! ! D36 D(25,9,10,24) -180.0 estimate D2E/DX2 ! ! D37 D(9,10,11,12) -180.0 estimate D2E/DX2 ! ! D38 D(9,10,11,23) 0.0 estimate D2E/DX2 ! ! D39 D(24,10,11,12) 0.0 estimate D2E/DX2 ! ! D40 D(24,10,11,23) 180.0 estimate D2E/DX2 ! ! D41 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D42 D(10,11,12,17) -180.0 estimate D2E/DX2 ! ! D43 D(23,11,12,13) -180.0 estimate D2E/DX2 ! ! D44 D(23,11,12,17) 0.0 estimate D2E/DX2 ! ! D45 D(11,12,13,14) -180.0 estimate D2E/DX2 ! ! D46 D(11,12,13,22) 0.0 estimate D2E/DX2 ! ! D47 D(17,12,13,14) 0.0 estimate D2E/DX2 ! ! D48 D(17,12,13,22) -180.0 estimate D2E/DX2 ! ! D49 D(11,12,17,16) 180.0 estimate D2E/DX2 ! ! D50 D(11,12,17,18) 0.0 estimate D2E/DX2 ! ! D51 D(13,12,17,16) 0.0 estimate D2E/DX2 ! ! D52 D(13,12,17,18) 180.0 estimate D2E/DX2 ! ! D53 D(12,13,14,15) 0.0 estimate D2E/DX2 ! ! D54 D(12,13,14,21) 180.0 estimate D2E/DX2 ! ! D55 D(22,13,14,15) 180.0 estimate D2E/DX2 ! ! D56 D(22,13,14,21) 0.0 estimate D2E/DX2 ! ! D57 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D58 D(13,14,15,20) -180.0 estimate D2E/DX2 ! ! D59 D(21,14,15,16) -180.0 estimate D2E/DX2 ! ! D60 D(21,14,15,20) 0.0 estimate D2E/DX2 ! ! D61 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D62 D(14,15,16,19) 180.0 estimate D2E/DX2 ! ! D63 D(20,15,16,17) 180.0 estimate D2E/DX2 ! ! D64 D(20,15,16,19) 0.0 estimate D2E/DX2 ! ! D65 D(15,16,17,12) 0.0 estimate D2E/DX2 ! ! D66 D(15,16,17,18) 180.0 estimate D2E/DX2 ! ! D67 D(19,16,17,12) 180.0 estimate D2E/DX2 ! ! D68 D(19,16,17,18) 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= 157 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 -0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 6 0 4.934613 -0.000000 -0.115500 10 6 0 6.268292 0.000000 -0.885500 11 6 0 7.401919 -0.000000 -0.231000 12 6 0 8.735598 0.000000 -1.001000 13 6 0 8.735598 0.000000 -2.425500 14 6 0 9.969251 0.000000 -3.137750 15 6 0 11.202905 0.000000 -2.425500 16 6 0 11.202905 0.000000 -1.001000 17 6 0 9.969251 -0.000000 -0.288750 18 1 0 9.969251 -0.000000 0.801250 19 1 0 12.146872 0.000000 -0.456000 20 1 0 12.146872 0.000000 -2.970500 21 1 0 9.969251 0.000000 -4.227750 22 1 0 7.791631 0.000000 -2.970500 23 1 0 7.401919 -0.000000 0.859000 24 1 0 6.268292 0.000000 -1.975500 25 1 0 4.934613 -0.000000 0.974500 26 1 0 3.800985 0.000000 -1.860000 27 1 0 3.411274 0.000000 1.969500 28 1 0 1.233653 0.000000 3.226750 29 1 0 -0.943968 0.000000 1.969500 30 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 C 4.935964 5.169333 4.332405 2.908471 2.470008 10 C 6.330529 6.680388 5.872102 4.447875 3.902768 11 C 7.405523 7.584793 6.607098 5.204910 4.940017 12 C 8.792763 9.066076 8.131707 6.721200 6.347715 13 C 9.066076 9.546370 8.780279 7.356221 6.721200 14 C 10.451385 10.963581 10.204461 8.780279 8.131707 15 C 11.462466 11.845994 10.963581 9.546370 9.066076 16 C 11.247536 11.462466 10.451385 9.066076 8.792763 17 C 9.973432 10.115394 9.066076 7.695090 7.507500 18 H 10.001399 9.988714 8.837094 7.527790 7.544613 19 H 12.155429 12.291574 11.216983 9.860541 9.690301 20 H 12.504814 12.917528 12.049164 10.630617 10.125111 21 H 10.828658 11.460101 10.808216 9.392929 8.611217 22 H 8.338668 8.945699 8.312104 6.903945 6.096909 23 H 7.451596 7.423490 6.299218 4.966910 5.008821 24 H 6.572221 7.131023 6.500630 5.099754 4.283701 25 H 5.029916 4.955089 3.879166 2.508007 2.652782 26 H 4.231677 5.023488 4.750285 3.544946 2.288733 27 H 3.939000 3.454536 2.184034 1.090000 2.184034 28 H 3.454536 2.184034 1.090000 2.184034 3.454536 29 H 2.184034 1.090000 2.184034 3.454536 3.939000 30 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 C 3.748761 4.067214 1.309000 0.000000 10 C 5.037619 5.117423 2.470008 1.540000 0.000000 11 C 6.187011 6.365244 3.641050 2.470008 1.309000 12 C 7.507500 7.544613 4.940017 3.902768 2.470008 13 C 7.695090 7.527790 5.204910 4.447875 2.908471 14 C 9.066076 8.837094 6.607098 5.872102 4.332405 15 C 10.115394 9.988714 7.584793 6.680388 5.169333 16 C 9.973432 10.001399 7.405523 6.330529 4.935964 17 C 8.745858 8.865741 6.187011 5.037619 3.748761 18 H 8.865741 9.115311 6.365244 5.117423 4.067214 19 H 10.916227 10.995942 8.351792 7.220293 5.894250 20 H 11.144418 10.975571 8.631108 7.756785 6.237382 21 H 9.416444 9.066076 7.071318 6.500630 4.986756 22 H 6.935904 6.661222 4.557132 4.039007 2.582206 23 H 6.365244 6.717868 3.952261 2.652782 2.080479 24 H 5.190702 5.037619 2.746057 2.288733 1.090000 25 H 4.067214 4.626818 2.080479 1.090000 2.288733 26 H 2.812210 2.567982 1.090000 2.080479 2.652782 27 H 3.454536 4.355242 2.767081 2.582206 4.039007 28 H 3.939000 5.029000 4.750285 4.986756 6.500630 29 H 3.454536 4.355242 5.479000 6.237382 7.756785 30 H 2.184034 2.514500 4.750285 5.894250 7.220293 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 C 2.567982 1.424500 0.000000 14 C 3.878194 2.467306 1.424500 0.000000 15 C 4.389000 2.849000 2.467306 1.424500 0.000000 16 C 3.878194 2.467306 2.849000 2.467306 1.424500 17 C 2.567982 1.424500 2.467306 2.849000 2.467306 18 H 2.767081 2.184034 3.454536 3.939000 3.454536 19 H 4.750285 3.454536 3.939000 3.454536 2.184034 20 H 5.479000 3.939000 3.454536 2.184034 1.090000 21 H 4.750285 3.454536 2.184034 1.090000 2.184034 22 H 2.767081 2.184034 1.090000 2.184034 3.454536 23 H 1.090000 2.288733 3.544946 4.750285 5.023488 24 H 2.080479 2.652782 2.508007 3.879166 4.955089 25 H 2.746057 4.283701 5.099754 6.500630 7.131023 26 H 3.952261 5.008821 4.966910 6.299218 7.423490 27 H 4.557132 6.096909 6.903945 8.312104 8.945699 28 H 7.071318 8.611217 9.392929 10.808216 11.460101 29 H 8.631108 10.125111 10.630617 12.049164 12.917528 30 H 8.351792 9.690301 9.860541 11.216983 12.291574 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 H 2.184034 1.090000 0.000000 19 H 1.090000 2.184034 2.514500 0.000000 20 H 2.184034 3.454536 4.355242 2.514500 0.000000 21 H 3.454536 3.939000 5.029000 4.355242 2.514500 22 H 3.939000 3.454536 4.355242 5.029000 4.355242 23 H 4.231677 2.812210 2.567982 4.923800 6.097512 24 H 5.029916 4.067214 4.626818 6.071786 5.962192 25 H 6.572221 5.190702 5.037619 7.352756 8.220688 26 H 7.451596 6.365244 6.717868 8.463158 8.419444 27 H 8.338668 6.935904 6.661222 9.066076 10.035650 28 H 10.828658 9.416444 9.066076 11.517856 12.550070 29 H 12.504814 11.144418 10.975571 13.313645 13.991915 30 H 12.155429 10.916227 10.995942 13.091143 13.313645 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 5.697914 3.849279 0.000000 24 H 4.332405 1.819502 3.052786 0.000000 25 H 7.239544 4.870891 2.470008 3.237468 0.000000 26 H 6.607098 4.142277 4.512171 2.470008 3.052786 27 H 9.022914 6.602357 4.142277 4.870891 1.819502 28 H 11.483913 9.022914 6.607098 7.239544 4.332405 29 H 12.550070 10.035650 8.419444 8.220688 5.962192 30 H 11.517856 9.066076 8.463158 7.352756 6.071786 26 27 28 29 30 26 H 0.000000 27 H 3.849279 0.000000 28 H 5.697914 2.514500 0.000000 29 H 6.097512 4.355242 2.514500 0.000000 30 H 4.923800 5.029000 4.355242 2.514500 0.000000 Stoichiometry C16H14 Framework group C2H[SGH(C16H14)] Deg. of freedom 29 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367280 5.101250 0.000000 2 6 0 1.133627 5.813500 0.000000 3 6 0 -0.100026 5.101250 0.000000 4 6 0 -0.100026 3.676750 0.000000 5 6 0 1.133627 2.964500 0.000000 6 6 0 2.367280 3.676750 0.000000 7 1 0 3.311248 3.131750 0.000000 8 6 0 1.133627 1.424500 0.000000 9 6 0 -0.000000 0.770000 -0.000000 10 6 0 0.000000 -0.770000 -0.000000 11 6 0 -1.133627 -1.424500 0.000000 12 6 0 -1.133627 -2.964500 0.000000 13 6 0 0.100026 -3.676750 0.000000 14 6 0 0.100026 -5.101250 0.000000 15 6 0 -1.133627 -5.813500 0.000000 16 6 0 -2.367280 -5.101250 0.000000 17 6 0 -2.367280 -3.676750 0.000000 18 1 0 -3.311248 -3.131750 0.000000 19 1 0 -3.311248 -5.646250 -0.000000 20 1 0 -1.133627 -6.903500 -0.000000 21 1 0 1.043994 -5.646250 0.000000 22 1 0 1.043994 -3.131750 0.000000 23 1 0 -2.077595 -0.879500 -0.000000 24 1 0 0.943968 -1.315000 0.000000 25 1 0 -0.943968 1.315000 -0.000000 26 1 0 2.077595 0.879500 -0.000000 27 1 0 -1.043994 3.131750 0.000000 28 1 0 -1.043994 5.646250 -0.000000 29 1 0 1.133627 6.903500 -0.000000 30 1 0 3.311248 5.646250 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4414643 0.1456928 0.1374883 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of AG symmetry. There are 32 symmetry adapted cartesian basis functions of BG symmetry. There are 32 symmetry adapted cartesian basis functions of AU symmetry. There are 102 symmetry adapted cartesian basis functions of BU symmetry. There are 102 symmetry adapted basis functions of AG symmetry. There are 32 symmetry adapted basis functions of BG symmetry. There are 32 symmetry adapted basis functions of AU symmetry. There are 102 symmetry adapted basis functions of BU symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 860.6899388634 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 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= 268 RedAO= T EigKep= 5.40D-04 NBF= 102 32 32 102 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 102 32 32 102 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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (BG) (BG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (AU) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (AU) (BU) (BG) (AU) (BG) (BU) (AU) (AG) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (BG) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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) = -618.086569741 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0114 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BG) (AU) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AU) (BG) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.20681 -10.20681 -10.19743 -10.19743 -10.19650 Alpha occ. eigenvalues -- -10.19650 -10.19516 -10.19516 -10.19497 -10.19497 Alpha occ. eigenvalues -- -10.19488 -10.19488 -10.19283 -10.19269 -10.19160 Alpha occ. eigenvalues -- -10.19155 -0.84490 -0.84160 -0.80723 -0.77400 Alpha occ. eigenvalues -- -0.73693 -0.73661 -0.73217 -0.70482 -0.61908 Alpha occ. eigenvalues -- -0.60935 -0.60129 -0.58818 -0.55275 -0.55217 Alpha occ. eigenvalues -- -0.51187 -0.50830 -0.47189 -0.46513 -0.44858 Alpha occ. eigenvalues -- -0.44555 -0.42955 -0.42246 -0.41707 -0.41491 Alpha occ. eigenvalues -- -0.39965 -0.38846 -0.36549 -0.36185 -0.36030 Alpha occ. eigenvalues -- -0.34600 -0.34069 -0.33985 -0.32458 -0.32233 Alpha occ. eigenvalues -- -0.28248 -0.24546 -0.24535 -0.24054 -0.20211 Alpha virt. eigenvalues -- -0.04621 -0.00890 -0.00483 -0.00059 0.04730 Alpha virt. eigenvalues -- 0.08419 0.08524 0.09718 0.09765 0.12136 Alpha virt. eigenvalues -- 0.13595 0.13788 0.15269 0.16003 0.16248 Alpha virt. eigenvalues -- 0.16271 0.16333 0.16448 0.17898 0.18271 Alpha virt. eigenvalues -- 0.21830 0.23313 0.23818 0.26195 0.28390 Alpha virt. eigenvalues -- 0.28654 0.29193 0.30264 0.31193 0.32254 Alpha virt. eigenvalues -- 0.33653 0.35681 0.37241 0.44182 0.44992 Alpha virt. eigenvalues -- 0.46341 0.47904 0.51074 0.52144 0.52230 Alpha virt. eigenvalues -- 0.52500 0.54271 0.54349 0.54819 0.55543 Alpha virt. eigenvalues -- 0.55897 0.57002 0.57458 0.58105 0.58177 Alpha virt. eigenvalues -- 0.58894 0.58954 0.59609 0.59673 0.59838 Alpha virt. eigenvalues -- 0.61085 0.61354 0.62063 0.62129 0.62199 Alpha virt. eigenvalues -- 0.62308 0.64889 0.64970 0.65360 0.68396 Alpha virt. eigenvalues -- 0.68573 0.69208 0.72992 0.74590 0.77405 Alpha virt. eigenvalues -- 0.78054 0.80938 0.81374 0.82880 0.83475 Alpha virt. eigenvalues -- 0.83887 0.84065 0.84465 0.85106 0.86199 Alpha virt. eigenvalues -- 0.86413 0.88617 0.90137 0.91090 0.92568 Alpha virt. eigenvalues -- 0.92577 0.92851 0.94250 0.95083 0.96731 Alpha virt. eigenvalues -- 0.98504 1.01199 1.01524 1.03714 1.04186 Alpha virt. eigenvalues -- 1.06188 1.06940 1.10614 1.12013 1.13066 Alpha virt. eigenvalues -- 1.14498 1.16503 1.16868 1.18699 1.19775 Alpha virt. eigenvalues -- 1.25723 1.25933 1.27463 1.29617 1.32170 Alpha virt. eigenvalues -- 1.32267 1.33788 1.36073 1.41656 1.43299 Alpha virt. eigenvalues -- 1.43681 1.43899 1.44002 1.44836 1.45483 Alpha virt. eigenvalues -- 1.46632 1.47424 1.48916 1.48982 1.50797 Alpha virt. eigenvalues -- 1.51029 1.52139 1.55624 1.59863 1.62675 Alpha virt. eigenvalues -- 1.71502 1.73957 1.74624 1.77741 1.79206 Alpha virt. eigenvalues -- 1.79485 1.79755 1.85454 1.86895 1.87007 Alpha virt. eigenvalues -- 1.90548 1.91487 1.92312 1.96210 1.96405 Alpha virt. eigenvalues -- 1.98127 1.99649 2.01794 2.01964 2.03419 Alpha virt. eigenvalues -- 2.06204 2.10128 2.10250 2.11587 2.11959 Alpha virt. eigenvalues -- 2.12697 2.12760 2.17709 2.18385 2.21228 Alpha virt. eigenvalues -- 2.23744 2.26462 2.26547 2.27140 2.27932 Alpha virt. eigenvalues -- 2.27937 2.29781 2.31361 2.36819 2.37953 Alpha virt. eigenvalues -- 2.44465 2.45820 2.48710 2.51261 2.56489 Alpha virt. eigenvalues -- 2.57167 2.58006 2.60909 2.60978 2.62494 Alpha virt. eigenvalues -- 2.66056 2.68219 2.69200 2.71732 2.72023 Alpha virt. eigenvalues -- 2.72164 2.72664 2.80189 2.86755 2.90370 Alpha virt. eigenvalues -- 2.90490 2.94210 3.02703 3.10030 3.16355 Alpha virt. eigenvalues -- 3.33598 3.34355 4.04838 4.04944 4.08504 Alpha virt. eigenvalues -- 4.08794 4.10055 4.11066 4.11480 4.19080 Alpha virt. eigenvalues -- 4.22066 4.32377 4.32537 4.33894 4.41127 Alpha virt. eigenvalues -- 4.48281 4.67643 4.68695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890739 0.538921 -0.025431 -0.036743 -0.013285 0.503148 2 C 0.538921 4.874566 0.534341 -0.035781 -0.030878 -0.035821 3 C -0.025431 0.534341 4.889822 0.513964 -0.017227 -0.038058 4 C -0.036743 -0.035781 0.513964 5.004991 0.524714 -0.058412 5 C -0.013285 -0.030878 -0.017227 0.524714 4.664855 0.513651 6 C 0.503148 -0.035821 -0.038058 -0.058412 0.513651 5.017462 7 H -0.044292 0.004146 0.000264 0.005052 -0.041869 0.355500 8 C 0.004989 0.000368 0.005530 -0.053768 0.367309 -0.042462 9 C -0.000246 0.000009 0.000265 -0.012638 -0.014988 0.005484 10 C 0.000001 0.000000 -0.000010 0.000597 0.003601 -0.000155 11 C -0.000000 -0.000000 0.000000 -0.000003 -0.000230 0.000002 12 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000011 0.000003 0.000000 24 H -0.000000 -0.000000 0.000000 0.000003 0.000175 -0.000004 25 H 0.000009 -0.000019 0.000399 0.004339 -0.016757 0.000074 26 H 0.000110 -0.000007 -0.000075 0.004303 -0.038861 -0.006040 27 H 0.000200 0.004087 -0.043220 0.347494 -0.037707 0.005523 28 H 0.004032 -0.041059 0.356501 -0.038153 0.003110 0.000677 29 H -0.041561 0.358759 -0.041610 0.004277 0.000500 0.004180 30 H 0.356253 -0.041007 0.004101 0.000650 0.003062 -0.037708 7 8 9 10 11 12 1 C -0.044292 0.004989 -0.000246 0.000001 -0.000000 0.000000 2 C 0.004146 0.000368 0.000009 0.000000 -0.000000 -0.000000 3 C 0.000264 0.005530 0.000265 -0.000010 0.000000 0.000000 4 C 0.005052 -0.053768 -0.012638 0.000597 -0.000003 0.000000 5 C -0.041869 0.367309 -0.014988 0.003601 -0.000230 0.000000 6 C 0.355500 -0.042462 0.005484 -0.000155 0.000002 -0.000000 7 H 0.597634 -0.007860 0.000210 -0.000005 -0.000000 0.000000 8 C -0.007860 5.024508 0.596805 -0.010567 0.001682 -0.000230 9 C 0.000210 0.596805 4.917538 0.373672 -0.010567 0.003601 10 C -0.000005 -0.010567 0.373672 4.917538 0.596805 -0.014988 11 C -0.000000 0.001682 -0.010567 0.596805 5.024508 0.367309 12 C 0.000000 -0.000230 0.003601 -0.014988 0.367309 4.664855 13 C -0.000000 -0.000003 0.000597 -0.012638 -0.053768 0.524714 14 C 0.000000 0.000000 -0.000010 0.000265 0.005530 -0.017227 15 C -0.000000 -0.000000 0.000000 0.000009 0.000368 -0.030878 16 C -0.000000 -0.000000 0.000001 -0.000246 0.004989 -0.013285 17 C 0.000000 0.000002 -0.000155 0.005484 -0.042462 0.513651 18 H 0.000000 -0.000000 -0.000005 0.000210 -0.007860 -0.041869 19 H 0.000000 0.000000 -0.000000 0.000002 -0.000131 0.003062 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000004 0.000500 21 H 0.000000 -0.000000 -0.000000 0.000015 -0.000147 0.003110 22 H 0.000000 -0.000024 0.000250 0.003193 -0.014815 -0.037707 23 H 0.000000 0.000565 -0.009575 -0.058970 0.360808 -0.038861 24 H 0.000002 -0.002723 -0.043849 0.354906 -0.050537 -0.016757 25 H 0.000008 -0.050537 0.354906 -0.043849 -0.002723 0.000175 26 H 0.004715 0.360808 -0.058970 -0.009575 0.000565 0.000003 27 H -0.000146 -0.014815 0.003193 0.000250 -0.000024 -0.000000 28 H 0.000013 -0.000147 0.000015 -0.000000 -0.000000 0.000000 29 H -0.000150 0.000004 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.004424 -0.000131 0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 6 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000003 0.000000 -0.000000 -0.000000 0.000002 -0.000000 9 C 0.000597 -0.000010 0.000000 0.000001 -0.000155 -0.000005 10 C -0.012638 0.000265 0.000009 -0.000246 0.005484 0.000210 11 C -0.053768 0.005530 0.000368 0.004989 -0.042462 -0.007860 12 C 0.524714 -0.017227 -0.030878 -0.013285 0.513651 -0.041869 13 C 5.004991 0.513964 -0.035781 -0.036743 -0.058412 0.005052 14 C 0.513964 4.889822 0.534341 -0.025431 -0.038058 0.000264 15 C -0.035781 0.534341 4.874566 0.538921 -0.035821 0.004146 16 C -0.036743 -0.025431 0.538921 4.890739 0.503148 -0.044292 17 C -0.058412 -0.038058 -0.035821 0.503148 5.017462 0.355500 18 H 0.005052 0.000264 0.004146 -0.044292 0.355500 0.597634 19 H 0.000650 0.004101 -0.041007 0.356253 -0.037708 -0.004424 20 H 0.004277 -0.041610 0.358759 -0.041561 0.004180 -0.000150 21 H -0.038153 0.356501 -0.041059 0.004032 0.000677 0.000013 22 H 0.347494 -0.043220 0.004087 0.000200 0.005523 -0.000146 23 H 0.004303 -0.000075 -0.000007 0.000110 -0.006040 0.004715 24 H 0.004339 0.000399 -0.000019 0.000009 0.000074 0.000008 25 H 0.000003 0.000000 -0.000000 -0.000000 -0.000004 0.000002 26 H -0.000011 -0.000000 0.000000 -0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 30 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 -0.000000 -0.000000 0.000000 -0.000011 0.000003 5 C -0.000000 0.000000 0.000000 -0.000000 0.000003 0.000175 6 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000004 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 8 C 0.000000 -0.000000 -0.000000 -0.000024 0.000565 -0.002723 9 C -0.000000 -0.000000 -0.000000 0.000250 -0.009575 -0.043849 10 C 0.000002 -0.000000 0.000015 0.003193 -0.058970 0.354906 11 C -0.000131 0.000004 -0.000147 -0.014815 0.360808 -0.050537 12 C 0.003062 0.000500 0.003110 -0.037707 -0.038861 -0.016757 13 C 0.000650 0.004277 -0.038153 0.347494 0.004303 0.004339 14 C 0.004101 -0.041610 0.356501 -0.043220 -0.000075 0.000399 15 C -0.041007 0.358759 -0.041059 0.004087 -0.000007 -0.000019 16 C 0.356253 -0.041561 0.004032 0.000200 0.000110 0.000009 17 C -0.037708 0.004180 0.000677 0.005523 -0.006040 0.000074 18 H -0.004424 -0.000150 0.000013 -0.000146 0.004715 0.000008 19 H 0.590984 -0.004681 -0.000155 0.000013 -0.000002 0.000000 20 H -0.004681 0.593666 -0.004666 -0.000149 -0.000000 -0.000000 21 H -0.000155 -0.004666 0.590753 -0.004344 0.000001 0.000017 22 H 0.000013 -0.000149 -0.004344 0.601680 -0.000116 0.005205 23 H -0.000002 -0.000000 0.000001 -0.000116 0.602435 0.006588 24 H 0.000000 -0.000000 0.000017 0.005205 0.006588 0.603211 25 H 0.000000 0.000000 0.000000 0.000003 0.004382 0.003263 26 H 0.000000 0.000000 0.000000 0.000008 0.000019 0.004382 27 H 0.000000 0.000000 0.000000 -0.000000 0.000008 0.000003 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000009 0.000110 0.000200 0.004032 -0.041561 0.356253 2 C -0.000019 -0.000007 0.004087 -0.041059 0.358759 -0.041007 3 C 0.000399 -0.000075 -0.043220 0.356501 -0.041610 0.004101 4 C 0.004339 0.004303 0.347494 -0.038153 0.004277 0.000650 5 C -0.016757 -0.038861 -0.037707 0.003110 0.000500 0.003062 6 C 0.000074 -0.006040 0.005523 0.000677 0.004180 -0.037708 7 H 0.000008 0.004715 -0.000146 0.000013 -0.000150 -0.004424 8 C -0.050537 0.360808 -0.014815 -0.000147 0.000004 -0.000131 9 C 0.354906 -0.058970 0.003193 0.000015 -0.000000 0.000002 10 C -0.043849 -0.009575 0.000250 -0.000000 -0.000000 -0.000000 11 C -0.002723 0.000565 -0.000024 -0.000000 -0.000000 0.000000 12 C 0.000175 0.000003 -0.000000 0.000000 0.000000 -0.000000 13 C 0.000003 -0.000011 0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C -0.000004 0.000000 0.000000 0.000000 -0.000000 0.000000 18 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000003 0.000008 -0.000000 0.000000 0.000000 0.000000 23 H 0.004382 0.000019 0.000008 0.000000 0.000000 0.000000 24 H 0.003263 0.004382 0.000003 0.000000 0.000000 0.000000 25 H 0.603211 0.006588 0.005205 0.000017 -0.000000 0.000000 26 H 0.006588 0.602435 -0.000116 0.000001 -0.000000 -0.000002 27 H 0.005205 -0.000116 0.601680 -0.004344 -0.000149 0.000013 28 H 0.000017 0.000001 -0.004344 0.590753 -0.004666 -0.000155 29 H -0.000000 -0.000000 -0.000149 -0.004666 0.593666 -0.004681 30 H 0.000000 -0.000002 0.000013 -0.000155 -0.004681 0.590984 Mulliken charges: 1 1 C -0.136843 2 C -0.130624 3 C -0.139556 4 C -0.174874 5 C 0.130821 6 C -0.187040 7 H 0.131202 8 C -0.179304 9 C -0.105546 10 C -0.105546 11 C -0.179304 12 C 0.130821 13 C -0.174874 14 C -0.139556 15 C -0.130624 16 C -0.136843 17 C -0.187040 18 H 0.131202 19 H 0.133041 20 H 0.131429 21 H 0.133403 22 H 0.132865 23 H 0.129720 24 H 0.131306 25 H 0.131306 26 H 0.129720 27 H 0.132865 28 H 0.133403 29 H 0.131429 30 H 0.133041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003802 2 C 0.000805 3 C -0.006153 4 C -0.042009 5 C 0.130821 6 C -0.055838 8 C -0.049584 9 C 0.025759 10 C 0.025759 11 C -0.049584 12 C 0.130821 13 C -0.042009 14 C -0.006153 15 C 0.000805 16 C -0.003802 17 C -0.055838 Electronic spatial extent (au): = 7342.1991 Charge= -0.0000 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= -81.6971 YY= -82.2070 ZZ= -101.5819 XY= -0.4600 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7983 YY= 6.2883 ZZ= -13.0866 XY= -0.4600 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1159.9571 YYYY= -7923.2077 ZZZZ= -105.9787 XXXY= -971.1057 XXXZ= -0.0000 YYYX= -971.7896 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -1514.7326 XXZZ= -253.1414 YYZZ= -1658.5430 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -402.1819 N-N= 8.606899388634D+02 E-N=-3.150984415385D+03 KE= 6.111220943199D+02 Symmetry AG KE= 2.986200979938D+02 Symmetry BG KE= 8.646913918693D+00 Symmetry AU KE= 8.300600460679D+00 Symmetry BU KE= 2.955544819468D+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 0.020253401 -0.000000000 0.011402907 2 6 0.017070296 0.000000000 -0.011949032 3 6 0.003951103 0.000000001 -0.024359290 4 6 -0.029046458 0.000000000 -0.003437769 5 6 0.013190151 0.000000000 -0.017226320 6 6 -0.006227454 -0.000000001 0.024779985 7 1 0.000671048 -0.000000000 0.002494568 8 6 -0.066083572 -0.000000000 0.011133860 9 6 0.070836253 0.000000001 -0.024229552 10 6 -0.070836253 -0.000000001 0.024229552 11 6 0.066083572 0.000000000 -0.011133860 12 6 -0.013190151 -0.000000000 0.017226320 13 6 0.029046458 -0.000000000 0.003437769 14 6 -0.003951103 -0.000000001 0.024359290 15 6 -0.017070296 -0.000000000 0.011949032 16 6 -0.020253401 0.000000000 -0.011402907 17 6 0.006227454 0.000000001 -0.024779985 18 1 -0.000671048 0.000000000 -0.002494568 19 1 -0.002292757 0.000000000 -0.001238163 20 1 -0.002314284 -0.000000000 0.001355549 21 1 -0.000221959 -0.000000000 0.002626219 22 1 0.006897115 0.000000000 -0.000424900 23 1 0.005902726 0.000000000 -0.001947220 24 1 -0.010608922 -0.000000000 0.005556012 25 1 0.010608922 0.000000000 -0.005556012 26 1 -0.005902726 -0.000000000 0.001947220 27 1 -0.006897115 -0.000000000 0.000424900 28 1 0.000221959 0.000000000 -0.002626219 29 1 0.002314284 0.000000000 -0.001355549 30 1 0.002292757 -0.000000000 0.001238163 ------------------------------------------------------------------- Cartesian Forces: Max 0.070836253 RMS 0.017585164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050698329 RMS 0.012063016 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01295 0.01295 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03293 0.03293 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 0.22000 0.22000 0.23483 Eigenvalues --- 0.23483 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.38396 0.38396 0.38584 0.38584 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.64754 0.64754 RFO step: Lambda=-5.38593878D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.10170498 RMS(Int)= 0.00255471 Iteration 2 RMS(Cart)= 0.00497838 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000395 ClnCor: largest displacement from symmetrization is 4.20D-08 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02770 0.00000 -0.04546 -0.04546 2.64646 R2 2.69191 -0.02604 0.00000 -0.04247 -0.04247 2.64945 R3 2.05980 -0.00260 0.00000 -0.00498 -0.00498 2.05482 R4 2.69191 -0.02499 0.00000 -0.04099 -0.04099 2.65092 R5 2.05980 -0.00268 0.00000 -0.00512 -0.00512 2.05468 R6 2.69191 -0.02771 0.00000 -0.04504 -0.04505 2.64687 R7 2.05980 -0.00263 0.00000 -0.00502 -0.00502 2.05478 R8 2.69191 -0.01561 0.00000 -0.02504 -0.02504 2.66687 R9 2.05980 -0.00576 0.00000 -0.01101 -0.01101 2.04879 R10 2.69191 -0.01981 0.00000 -0.03196 -0.03195 2.65996 R11 2.91018 -0.02572 0.00000 -0.05826 -0.05826 2.85192 R12 2.05980 -0.00249 0.00000 -0.00477 -0.00477 2.05504 R13 2.47365 0.05070 0.00000 0.05552 0.05552 2.52917 R14 2.05980 -0.00195 0.00000 -0.00372 -0.00372 2.05608 R15 2.91018 -0.04226 0.00000 -0.09573 -0.09573 2.81444 R16 2.05980 -0.00556 0.00000 -0.01062 -0.01062 2.04919 R17 2.47365 0.05070 0.00000 0.05552 0.05552 2.52917 R18 2.05980 -0.00556 0.00000 -0.01062 -0.01062 2.04919 R19 2.91018 -0.02572 0.00000 -0.05826 -0.05826 2.85192 R20 2.05980 -0.00195 0.00000 -0.00372 -0.00372 2.05608 R21 2.69191 -0.01561 0.00000 -0.02504 -0.02504 2.66687 R22 2.69191 -0.01981 0.00000 -0.03196 -0.03195 2.65996 R23 2.69191 -0.02771 0.00000 -0.04504 -0.04505 2.64687 R24 2.05980 -0.00576 0.00000 -0.01101 -0.01101 2.04879 R25 2.69191 -0.02499 0.00000 -0.04099 -0.04099 2.65092 R26 2.05980 -0.00263 0.00000 -0.00502 -0.00502 2.05478 R27 2.69191 -0.02770 0.00000 -0.04546 -0.04546 2.64646 R28 2.05980 -0.00268 0.00000 -0.00512 -0.00512 2.05468 R29 2.69191 -0.02604 0.00000 -0.04247 -0.04247 2.64945 R30 2.05980 -0.00260 0.00000 -0.00498 -0.00498 2.05482 R31 2.05980 -0.00249 0.00000 -0.00477 -0.00477 2.05504 A1 2.09440 0.00060 0.00000 0.00047 0.00048 2.09488 A2 2.09440 -0.00023 0.00000 0.00004 0.00003 2.09443 A3 2.09440 -0.00038 0.00000 -0.00051 -0.00052 2.09388 A4 2.09440 -0.00155 0.00000 -0.00597 -0.00598 2.08842 A5 2.09440 0.00076 0.00000 0.00292 0.00293 2.09732 A6 2.09440 0.00079 0.00000 0.00305 0.00305 2.09744 A7 2.09440 0.00251 0.00000 0.00623 0.00621 2.10061 A8 2.09440 -0.00103 0.00000 -0.00229 -0.00229 2.09211 A9 2.09440 -0.00148 0.00000 -0.00393 -0.00393 2.09047 A10 2.09440 0.00266 0.00000 0.00782 0.00781 2.10220 A11 2.09440 -0.00526 0.00000 -0.01802 -0.01802 2.07638 A12 2.09440 0.00260 0.00000 0.01021 0.01021 2.10461 A13 2.09440 -0.00955 0.00000 -0.02346 -0.02345 2.07094 A14 2.09440 0.02059 0.00000 0.05172 0.05171 2.14611 A15 2.09440 -0.01105 0.00000 -0.02826 -0.02826 2.06613 A16 2.09440 0.00533 0.00000 0.01491 0.01493 2.10932 A17 2.09440 -0.00197 0.00000 -0.00497 -0.00498 2.08941 A18 2.09440 -0.00336 0.00000 -0.00994 -0.00995 2.08445 A19 2.09440 0.03441 0.00000 0.09652 0.09652 2.19091 A20 2.09440 -0.02329 0.00000 -0.07009 -0.07009 2.02430 A21 2.09440 -0.01113 0.00000 -0.02643 -0.02643 2.06797 A22 2.09440 0.01085 0.00000 0.03042 0.03042 2.12482 A23 2.09440 0.00550 0.00000 0.02403 0.02403 2.11842 A24 2.09440 -0.01635 0.00000 -0.05445 -0.05445 2.03994 A25 2.09440 0.01085 0.00000 0.03042 0.03042 2.12482 A26 2.09440 -0.01635 0.00000 -0.05445 -0.05445 2.03994 A27 2.09440 0.00550 0.00000 0.02403 0.02403 2.11842 A28 2.09440 0.03441 0.00000 0.09652 0.09652 2.19091 A29 2.09440 -0.01113 0.00000 -0.02643 -0.02643 2.06797 A30 2.09440 -0.02329 0.00000 -0.07009 -0.07009 2.02430 A31 2.09440 0.02059 0.00000 0.05172 0.05171 2.14611 A32 2.09440 -0.01105 0.00000 -0.02826 -0.02826 2.06613 A33 2.09440 -0.00955 0.00000 -0.02346 -0.02345 2.07094 A34 2.09440 0.00266 0.00000 0.00782 0.00781 2.10220 A35 2.09440 0.00260 0.00000 0.01021 0.01021 2.10461 A36 2.09440 -0.00526 0.00000 -0.01802 -0.01802 2.07638 A37 2.09440 0.00251 0.00000 0.00623 0.00621 2.10061 A38 2.09440 -0.00148 0.00000 -0.00393 -0.00393 2.09047 A39 2.09440 -0.00103 0.00000 -0.00229 -0.00229 2.09211 A40 2.09440 -0.00155 0.00000 -0.00597 -0.00598 2.08842 A41 2.09440 0.00079 0.00000 0.00305 0.00305 2.09744 A42 2.09440 0.00076 0.00000 0.00292 0.00293 2.09732 A43 2.09440 0.00060 0.00000 0.00047 0.00048 2.09488 A44 2.09440 -0.00023 0.00000 0.00004 0.00003 2.09443 A45 2.09440 -0.00038 0.00000 -0.00051 -0.00052 2.09388 A46 2.09440 0.00533 0.00000 0.01491 0.01493 2.10932 A47 2.09440 -0.00336 0.00000 -0.00994 -0.00995 2.08445 A48 2.09440 -0.00197 0.00000 -0.00497 -0.00498 2.08941 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D51 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D59 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D60 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D61 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D65 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.050698 0.000450 NO RMS Force 0.012063 0.000300 NO Maximum Displacement 0.325873 0.001800 NO RMS Displacement 0.100539 0.001200 NO Predicted change in Energy=-2.790450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013414 0.000000 0.001705 2 6 0 -0.053258 -0.000000 1.400561 3 6 0 1.131351 -0.000000 2.151942 4 6 0 2.376478 -0.000000 1.510448 5 6 0 2.454999 0.000000 0.101385 6 6 0 1.259293 0.000000 -0.641310 7 1 0 1.305130 0.000000 -1.727822 8 6 0 3.764954 0.000000 -0.648026 9 6 0 4.980915 0.000000 -0.088836 10 6 0 6.221989 0.000000 -0.912164 11 6 0 7.437950 0.000000 -0.352974 12 6 0 8.747905 0.000000 -1.102385 13 6 0 8.826427 0.000000 -2.511448 14 6 0 10.071554 0.000000 -3.152942 15 6 0 11.256162 0.000000 -2.401561 16 6 0 11.189491 0.000000 -1.002705 17 6 0 9.943612 0.000000 -0.359690 18 1 0 9.897775 0.000000 0.726822 19 1 0 12.104207 0.000000 -0.414777 20 1 0 12.221134 0.000000 -2.902586 21 1 0 10.119311 0.000000 -4.239237 22 1 0 7.925228 0.000000 -3.114173 23 1 0 7.509857 0.000000 0.732679 24 1 0 6.095847 0.000000 -1.989184 25 1 0 5.107058 -0.000000 0.988184 26 1 0 3.693048 0.000000 -1.733679 27 1 0 3.277677 -0.000000 2.113173 28 1 0 1.083593 -0.000000 3.238237 29 1 0 -1.018229 -0.000000 1.901586 30 1 0 -0.901303 0.000000 -0.586223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400444 0.000000 3 C 2.423489 1.402808 0.000000 4 C 2.803636 2.432219 1.400663 0.000000 5 C 2.443619 2.824750 2.440661 1.411249 0.000000 6 C 1.402028 2.427350 2.796181 2.424493 1.407590 7 H 2.158655 3.410571 3.883654 3.410891 2.160601 8 C 3.807389 4.333065 3.843916 2.566491 1.509172 9 C 4.968327 5.249876 4.454238 3.056273 2.533068 10 C 6.275474 6.687856 5.941662 4.544998 3.900961 11 C 7.433003 7.693704 6.785853 5.393593 5.003623 12 C 8.803997 9.150148 8.282666 6.886362 6.407006 13 C 9.164340 9.703227 8.997855 7.601150 6.886362 14 C 10.541251 11.101630 10.395625 8.997855 8.282666 15 C 11.496742 11.931434 11.101630 9.703227 9.150148 16 C 11.221120 11.496742 10.541251 9.164340 8.803997 17 C 9.936772 10.150659 9.163200 7.794801 7.502793 18 H 9.910923 9.973814 8.881507 7.562009 7.469008 19 H 12.097965 12.292250 11.269056 9.916411 9.663004 20 H 12.548440 13.006835 12.187352 10.788518 10.217692 21 H 10.959688 11.631358 11.028627 9.644187 8.808103 22 H 8.503264 9.167282 8.595855 7.223278 6.345330 23 H 7.531997 7.592547 6.534497 5.191965 5.094126 24 H 6.399972 7.021529 6.464917 5.106969 4.198363 25 H 5.188290 5.176766 4.142533 2.780076 2.796395 26 H 4.068324 4.884492 4.654067 3.501102 2.213645 27 H 3.887635 3.406308 2.146676 1.084176 2.173497 28 H 3.408874 2.160898 1.087345 2.157964 3.423536 29 H 2.161906 1.087288 2.164110 3.417166 3.912038 30 H 1.087367 2.160207 3.410165 3.890999 3.426014 6 7 8 9 10 6 C 0.000000 7 H 1.087478 0.000000 8 C 2.505670 2.686391 0.000000 9 C 3.762406 4.024633 1.338378 0.000000 10 C 4.970082 4.984055 2.471192 1.489340 0.000000 11 C 6.185382 6.285038 3.684828 2.471192 1.338378 12 C 7.502793 7.469008 5.003623 3.900961 2.533068 13 C 7.794801 7.562009 5.393593 4.544998 3.056273 14 C 9.163200 8.881507 6.785853 5.941662 4.454238 15 C 10.150659 9.973814 7.693704 6.687856 5.249876 16 C 9.936772 9.910923 7.433003 6.275474 4.968327 17 C 8.688884 8.746151 6.185382 4.970082 3.762406 18 H 8.746151 8.936377 6.285038 4.984055 4.024633 19 H 10.847280 10.878611 8.342515 7.130745 5.903209 20 H 11.192646 10.979035 8.751572 7.767751 6.320721 21 H 9.562688 9.164988 7.298948 6.605221 5.124308 22 H 7.109834 6.763702 4.836295 4.221568 2.783858 23 H 6.399797 6.674781 3.991321 2.659029 2.089045 24 H 5.020859 4.797842 2.689194 2.203269 1.084383 25 H 4.178582 4.672403 2.116229 1.084383 2.203269 26 H 2.667664 2.387925 1.088031 2.089045 2.659029 27 H 3.414828 4.317891 2.803865 2.783858 4.221568 28 H 3.883524 4.970998 4.721519 5.124308 6.605221 29 H 3.413712 4.309362 5.420274 6.320721 7.767751 30 H 2.161298 2.484269 4.666666 5.903209 7.130745 11 12 13 14 15 11 C 0.000000 12 C 1.509172 0.000000 13 C 2.566491 1.411249 0.000000 14 C 3.843916 2.440661 1.400663 0.000000 15 C 4.333065 2.824750 2.432219 1.402808 0.000000 16 C 3.807389 2.443619 2.803636 2.423489 1.400444 17 C 2.505670 1.407590 2.424493 2.796181 2.427350 18 H 2.686391 2.160601 3.410891 3.883654 3.410571 19 H 4.666666 3.426014 3.890999 3.410165 2.160207 20 H 5.420274 3.912038 3.417166 2.164110 1.087288 21 H 4.721519 3.423536 2.157964 1.087345 2.160898 22 H 2.803865 2.173497 1.084176 2.146676 3.406308 23 H 1.088031 2.213645 3.501102 4.654067 4.884492 24 H 2.116229 2.796395 2.780076 4.142533 5.176766 25 H 2.689194 4.198363 5.106969 6.464917 7.021529 26 H 3.991321 5.094126 5.191965 6.534497 7.592547 27 H 4.836295 6.345330 7.223278 8.595855 9.167282 28 H 7.298948 8.808103 9.644187 11.028627 11.631358 29 H 8.751572 10.217692 10.788518 12.187352 13.006835 30 H 8.342515 9.663004 9.916411 11.269056 12.292250 16 17 18 19 20 16 C 0.000000 17 C 1.402028 0.000000 18 H 2.158655 1.087478 0.000000 19 H 1.087367 2.161298 2.484269 0.000000 20 H 2.161906 3.413712 4.309362 2.490556 0.000000 21 H 3.408874 3.883524 4.970998 4.308864 2.490842 22 H 3.887635 3.414828 4.317891 4.974998 4.301113 23 H 4.068324 2.667664 2.387925 4.735474 5.950738 24 H 5.188290 4.178582 4.672403 6.211212 6.193015 25 H 6.399972 5.020859 4.797842 7.136414 8.108525 26 H 7.531997 6.399797 6.674781 8.513936 8.607822 27 H 8.503264 7.109834 6.763702 9.181404 10.253939 28 H 10.959688 9.562688 9.164988 11.610273 12.718275 29 H 12.548440 11.192646 10.979035 13.325310 14.084062 30 H 12.097965 10.847280 10.878611 13.006640 13.325310 21 22 23 24 25 21 H 0.000000 22 H 2.465719 0.000000 23 H 5.615087 3.869212 0.000000 24 H 4.609881 2.147611 3.067241 0.000000 25 H 7.242142 4.977089 2.416346 3.137265 0.000000 26 H 6.897441 4.451642 4.544332 2.416346 3.067241 27 H 9.336010 6.994632 4.451642 4.977089 2.147611 28 H 11.728462 9.336010 6.897441 7.242142 4.609881 29 H 12.718275 10.253939 8.607822 8.108525 6.193015 30 H 11.610273 9.181404 8.513936 7.136414 6.211212 26 27 28 29 30 26 H 0.000000 27 H 3.869212 0.000000 28 H 5.615087 2.465719 0.000000 29 H 5.950738 4.301113 2.490842 0.000000 30 H 4.735474 4.974998 4.308864 2.490556 0.000000 Stoichiometry C16H14 Framework group C2H[SGH(C16H14)] Deg. of freedom 29 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966928 5.526612 0.000000 2 6 0 -0.366565 5.954444 0.000000 3 6 0 -1.399926 5.005743 0.000000 4 6 0 -1.103972 3.636704 0.000000 5 6 0 0.236298 3.194776 0.000000 6 6 0 1.264156 4.156451 0.000000 7 1 0 2.301444 3.829891 0.000000 8 6 0 0.619619 1.735097 0.000000 9 6 0 -0.236298 0.706185 0.000000 10 6 0 0.236298 -0.706185 0.000000 11 6 0 -0.619619 -1.735097 0.000000 12 6 0 -0.236298 -3.194776 0.000000 13 6 0 1.103972 -3.636704 0.000000 14 6 0 1.399926 -5.005743 0.000000 15 6 0 0.366565 -5.954444 0.000000 16 6 0 -0.966928 -5.526612 0.000000 17 6 0 -1.264156 -4.156451 0.000000 18 1 0 -2.301444 -3.829891 0.000000 19 1 0 -1.772327 -6.257158 -0.000000 20 1 0 0.599664 -7.016452 -0.000000 21 1 0 2.436506 -5.334102 -0.000000 22 1 0 1.920147 -2.923055 0.000000 23 1 0 -1.686670 -1.522459 -0.000000 24 1 0 1.309105 -0.864206 0.000000 25 1 0 -1.309105 0.864206 -0.000000 26 1 0 1.686670 1.522459 0.000000 27 1 0 -1.920147 2.923055 -0.000000 28 1 0 -2.436506 5.334102 -0.000000 29 1 0 -0.599664 7.016452 -0.000000 30 1 0 1.772327 6.257158 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5483108 0.1429549 0.1353614 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of AG symmetry. There are 32 symmetry adapted cartesian basis functions of BG symmetry. There are 32 symmetry adapted cartesian basis functions of AU symmetry. There are 102 symmetry adapted cartesian basis functions of BU symmetry. There are 102 symmetry adapted basis functions of AG symmetry. There are 32 symmetry adapted basis functions of BG symmetry. There are 32 symmetry adapted basis functions of AU symmetry. There are 102 symmetry adapted basis functions of BU symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 862.9481031713 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 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= 268 RedAO= T EigKep= 4.69D-04 NBF= 102 32 32 102 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 102 32 32 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133841/Gau-94537.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.991334 0.000000 0.000000 -0.131368 Ang= -15.10 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BG) (AU) (AU) (BU) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (AU) (BU) (BG) (AU) (BG) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.112679774 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0105 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 0.005543094 -0.000000000 0.001672938 2 6 0.003113331 0.000000000 -0.002241026 3 6 0.002834007 0.000000000 -0.006211156 4 6 -0.009379354 0.000000000 -0.000999012 5 6 0.017993082 0.000000000 -0.012721172 6 6 -0.005156496 -0.000000000 0.006248972 7 1 0.000310769 -0.000000000 0.000163418 8 6 -0.030044703 -0.000000000 0.015197718 9 6 0.027750953 0.000000001 -0.020525643 10 6 -0.027750953 -0.000000001 0.020525643 11 6 0.030044703 0.000000000 -0.015197718 12 6 -0.017993082 -0.000000000 0.012721172 13 6 0.009379354 -0.000000000 0.000999012 14 6 -0.002834007 -0.000000000 0.006211156 15 6 -0.003113331 -0.000000000 0.002241026 16 6 -0.005543094 0.000000000 -0.001672938 17 6 0.005156496 0.000000000 -0.006248972 18 1 -0.000310769 0.000000000 -0.000163418 19 1 -0.000560003 -0.000000000 0.000057978 20 1 -0.000487359 -0.000000000 0.000167643 21 1 -0.000406429 -0.000000000 0.000380585 22 1 -0.001177676 -0.000000000 0.000036791 23 1 0.002012951 -0.000000000 0.000516991 24 1 -0.001369302 0.000000000 -0.001984933 25 1 0.001369302 -0.000000000 0.001984933 26 1 -0.002012951 0.000000000 -0.000516991 27 1 0.001177676 0.000000000 -0.000036791 28 1 0.000406429 0.000000000 -0.000380585 29 1 0.000487359 0.000000000 -0.000167643 30 1 0.000560003 0.000000000 -0.000057978 ------------------------------------------------------------------- Cartesian Forces: Max 0.030044703 RMS 0.008263237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022843115 RMS 0.004156676 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.61D-02 DEPred=-2.79D-02 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.36D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01283 0.01283 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01799 0.01799 0.01831 0.01831 Eigenvalues --- 0.03293 0.03293 0.15915 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 --- 0.16445 0.20809 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22772 0.23378 Eigenvalues --- 0.23471 0.24654 0.25000 0.27368 0.28519 Eigenvalues --- 0.29304 0.34801 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35202 Eigenvalues --- 0.38267 0.38270 0.38550 0.38665 0.41631 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.46499 0.64754 0.65753 RFO step: Lambda=-6.34095581D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.43343. Iteration 1 RMS(Cart)= 0.04064723 RMS(Int)= 0.00022714 Iteration 2 RMS(Cart)= 0.00051832 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000128 ClnCor: largest displacement from symmetrization is 7.03D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64646 -0.00518 -0.01970 0.00270 -0.01701 2.62945 R2 2.64945 -0.00715 -0.01841 -0.00516 -0.02357 2.62588 R3 2.05482 -0.00044 -0.00216 0.00046 -0.00170 2.05313 R4 2.65092 -0.00444 -0.01777 0.00309 -0.01468 2.63624 R5 2.05468 -0.00051 -0.00222 0.00024 -0.00198 2.05270 R6 2.64687 -0.00774 -0.01952 -0.00627 -0.02580 2.62107 R7 2.05478 -0.00040 -0.00217 0.00065 -0.00153 2.05326 R8 2.66687 -0.00477 -0.01085 -0.00500 -0.01585 2.65102 R9 2.04879 0.00096 -0.00477 0.00881 0.00404 2.05284 R10 2.65996 -0.00266 -0.01385 0.00531 -0.00853 2.65143 R11 2.85192 -0.02284 -0.02525 -0.08549 -0.11074 2.74118 R12 2.05504 -0.00015 -0.00207 0.00153 -0.00053 2.05450 R13 2.52917 0.01289 0.02406 0.00420 0.02826 2.55743 R14 2.05608 0.00065 -0.00161 0.00429 0.00268 2.05876 R15 2.81444 -0.02274 -0.04149 -0.06785 -0.10934 2.70510 R16 2.04919 0.00213 -0.00460 0.01337 0.00877 2.05795 R17 2.52917 0.01289 0.02406 0.00420 0.02826 2.55743 R18 2.04919 0.00213 -0.00460 0.01337 0.00877 2.05795 R19 2.85192 -0.02284 -0.02525 -0.08549 -0.11074 2.74118 R20 2.05608 0.00065 -0.00161 0.00429 0.00268 2.05876 R21 2.66687 -0.00477 -0.01085 -0.00500 -0.01585 2.65102 R22 2.65996 -0.00266 -0.01385 0.00531 -0.00853 2.65143 R23 2.64687 -0.00774 -0.01952 -0.00627 -0.02580 2.62107 R24 2.04879 0.00096 -0.00477 0.00881 0.00404 2.05284 R25 2.65092 -0.00444 -0.01777 0.00309 -0.01468 2.63624 R26 2.05478 -0.00040 -0.00217 0.00065 -0.00153 2.05326 R27 2.64646 -0.00518 -0.01970 0.00270 -0.01701 2.62945 R28 2.05468 -0.00051 -0.00222 0.00024 -0.00198 2.05270 R29 2.64945 -0.00715 -0.01841 -0.00516 -0.02357 2.62588 R30 2.05482 -0.00044 -0.00216 0.00046 -0.00170 2.05313 R31 2.05504 -0.00015 -0.00207 0.00153 -0.00053 2.05450 A1 2.09488 -0.00007 0.00021 -0.00059 -0.00038 2.09449 A2 2.09443 0.00040 0.00001 0.00327 0.00328 2.09771 A3 2.09388 -0.00033 -0.00022 -0.00268 -0.00290 2.09098 A4 2.08842 -0.00051 -0.00259 -0.00082 -0.00342 2.08500 A5 2.09732 0.00033 0.00127 0.00111 0.00238 2.09970 A6 2.09744 0.00018 0.00132 -0.00029 0.00104 2.09848 A7 2.10061 0.00063 0.00269 0.00040 0.00309 2.10369 A8 2.09211 0.00008 -0.00099 0.00284 0.00185 2.09396 A9 2.09047 -0.00072 -0.00170 -0.00324 -0.00494 2.08553 A10 2.10220 0.00081 0.00338 0.00102 0.00440 2.10660 A11 2.07638 0.00029 -0.00781 0.01245 0.00464 2.08101 A12 2.10461 -0.00111 0.00443 -0.01346 -0.00904 2.09557 A13 2.07094 -0.00182 -0.01016 0.00069 -0.00947 2.06148 A14 2.14611 0.00087 0.02241 -0.01906 0.00335 2.14946 A15 2.06613 0.00095 -0.01225 0.01837 0.00611 2.07225 A16 2.10932 0.00096 0.00647 -0.00069 0.00578 2.11510 A17 2.08941 -0.00015 -0.00216 0.00194 -0.00022 2.08919 A18 2.08445 -0.00080 -0.00431 -0.00124 -0.00555 2.07890 A19 2.19091 0.00602 0.04183 -0.00727 0.03456 2.22547 A20 2.02430 -0.00504 -0.03038 -0.00312 -0.03350 1.99080 A21 2.06797 -0.00098 -0.01145 0.01039 -0.00106 2.06691 A22 2.12482 0.00601 0.01319 0.02369 0.03688 2.16170 A23 2.11842 -0.00185 0.01041 -0.02113 -0.01071 2.10771 A24 2.03994 -0.00416 -0.02360 -0.00256 -0.02617 2.01378 A25 2.12482 0.00601 0.01319 0.02369 0.03688 2.16170 A26 2.03994 -0.00416 -0.02360 -0.00256 -0.02617 2.01378 A27 2.11842 -0.00185 0.01041 -0.02113 -0.01071 2.10771 A28 2.19091 0.00602 0.04183 -0.00727 0.03456 2.22547 A29 2.06797 -0.00098 -0.01145 0.01039 -0.00106 2.06691 A30 2.02430 -0.00504 -0.03038 -0.00312 -0.03350 1.99080 A31 2.14611 0.00087 0.02241 -0.01906 0.00335 2.14946 A32 2.06613 0.00095 -0.01225 0.01837 0.00611 2.07225 A33 2.07094 -0.00182 -0.01016 0.00069 -0.00947 2.06148 A34 2.10220 0.00081 0.00338 0.00102 0.00440 2.10660 A35 2.10461 -0.00111 0.00443 -0.01346 -0.00904 2.09557 A36 2.07638 0.00029 -0.00781 0.01245 0.00464 2.08101 A37 2.10061 0.00063 0.00269 0.00040 0.00309 2.10369 A38 2.09047 -0.00072 -0.00170 -0.00324 -0.00494 2.08553 A39 2.09211 0.00008 -0.00099 0.00284 0.00185 2.09396 A40 2.08842 -0.00051 -0.00259 -0.00082 -0.00342 2.08500 A41 2.09744 0.00018 0.00132 -0.00029 0.00104 2.09848 A42 2.09732 0.00033 0.00127 0.00111 0.00238 2.09970 A43 2.09488 -0.00007 0.00021 -0.00059 -0.00038 2.09449 A44 2.09443 0.00040 0.00001 0.00327 0.00328 2.09771 A45 2.09388 -0.00033 -0.00022 -0.00268 -0.00290 2.09098 A46 2.10932 0.00096 0.00647 -0.00069 0.00578 2.11510 A47 2.08445 -0.00080 -0.00431 -0.00124 -0.00555 2.07890 A48 2.08941 -0.00015 -0.00216 0.00194 -0.00022 2.08919 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D11 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D18 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D22 3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D23 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D42 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D43 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D44 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D47 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D48 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D51 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D57 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D58 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D64 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D65 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D66 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022843 0.000450 NO RMS Force 0.004157 0.000300 NO Maximum Displacement 0.103321 0.001800 NO RMS Displacement 0.040872 0.001200 NO Predicted change in Energy=-5.290143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065127 0.000000 -0.010360 2 6 0 -0.001758 -0.000000 1.379476 3 6 0 1.178491 -0.000000 2.123210 4 6 0 2.411566 -0.000000 1.488130 5 6 0 2.495969 0.000000 0.087813 6 6 0 1.300462 0.000000 -0.646612 7 1 0 1.346961 0.000000 -1.732814 8 6 0 3.755908 0.000000 -0.631010 9 6 0 5.003642 0.000000 -0.106919 10 6 0 6.199263 0.000000 -0.894081 11 6 0 7.446996 0.000000 -0.369990 12 6 0 8.706935 0.000000 -1.088813 13 6 0 8.791338 0.000000 -2.489130 14 6 0 10.024414 0.000000 -3.124210 15 6 0 11.204663 0.000000 -2.380476 16 6 0 11.137778 0.000000 -0.990640 17 6 0 9.902443 0.000000 -0.354388 18 1 0 9.855943 0.000000 0.731814 19 1 0 12.049532 0.000000 -0.399777 20 1 0 12.167744 0.000000 -2.882868 21 1 0 10.066919 0.000000 -4.209914 22 1 0 7.885649 0.000000 -3.088969 23 1 0 7.554086 0.000000 0.714182 24 1 0 6.048100 0.000000 -1.972561 25 1 0 5.154805 -0.000000 0.971561 26 1 0 3.648818 0.000000 -1.715182 27 1 0 3.317255 -0.000000 2.087969 28 1 0 1.135985 -0.000000 3.208914 29 1 0 -0.964839 -0.000000 1.881868 30 1 0 -0.846628 0.000000 -0.601223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391445 0.000000 3 C 2.406595 1.395037 0.000000 4 C 2.784107 2.415770 1.387012 0.000000 5 C 2.432824 2.811946 2.424580 1.402859 0.000000 6 C 1.389557 2.408488 2.772506 2.406591 1.403075 7 H 2.147079 3.391961 3.859703 3.392325 2.152883 8 C 3.742603 4.261703 3.772109 2.509584 1.450570 9 C 4.939459 5.221437 4.427782 3.043524 2.515222 10 C 6.197466 6.604675 5.857661 4.474548 3.831253 11 C 7.390625 7.651443 6.746125 5.367324 4.972148 12 C 8.708841 9.051729 8.185021 6.802375 6.321436 13 C 9.071442 9.606491 8.901074 7.517985 6.802375 14 C 10.434724 10.991238 10.285221 8.901074 8.185021 15 C 11.388886 11.820369 10.991238 9.606491 9.051729 16 C 11.115959 11.388886 10.434724 9.071442 8.708841 17 C 9.843330 10.054824 9.068948 7.714149 7.419662 18 H 9.818906 9.878955 8.788297 7.482698 7.388096 19 H 11.990731 12.181927 11.159973 9.821129 9.565998 20 H 12.438836 12.894354 12.075781 10.690586 10.117715 21 H 10.847677 11.516056 10.913873 9.543172 8.705730 22 H 8.404666 9.065219 8.494279 7.135504 6.256244 23 H 7.523927 7.585078 6.529439 5.200434 5.096753 24 H 6.296523 6.916425 6.363052 5.020036 4.106431 25 H 5.183531 5.172672 4.139730 2.791451 2.801859 26 H 3.968534 4.785773 4.564621 3.433949 2.140059 27 H 3.870314 3.393791 2.139055 1.086314 2.162206 28 H 3.392708 2.154368 1.086536 2.142009 3.404531 29 H 2.154381 1.086242 2.156875 3.399286 3.898183 30 H 1.086469 2.153363 3.394648 3.870559 3.412876 6 7 8 9 10 6 C 0.000000 7 H 1.087197 0.000000 8 C 2.455496 2.648962 0.000000 9 C 3.742300 4.001856 1.353333 0.000000 10 C 4.905048 4.924257 2.457476 1.431480 0.000000 11 C 6.152756 6.250417 3.700306 2.457476 1.353333 12 C 7.419662 7.388096 4.972148 3.831253 2.515222 13 C 7.714149 7.482698 5.367324 4.474548 3.043524 14 C 9.068948 8.788297 6.746125 5.857661 4.427782 15 C 10.054824 9.878955 7.651443 6.604675 5.221437 16 C 9.843330 9.818906 7.390625 6.197466 4.939459 17 C 8.606943 8.665814 6.152756 4.905048 3.742300 18 H 8.665814 8.858734 6.250417 4.924257 4.001856 19 H 10.751904 10.785268 8.296847 7.051974 5.871115 20 H 11.094983 10.881726 8.708033 7.683115 6.291108 21 H 9.462975 9.064971 7.255165 6.517005 5.094459 22 H 7.023518 6.677844 4.805863 4.147118 2.767929 23 H 6.399967 6.672046 4.029355 2.679361 2.102869 24 H 4.929321 4.707248 2.655918 2.138110 1.089022 25 H 4.180245 4.670473 2.127239 1.089022 2.138110 26 H 2.580042 2.301924 1.089448 2.102869 2.679361 27 H 3.397851 4.298889 2.754136 2.767929 4.147118 28 H 3.859033 4.946230 4.648550 5.094459 6.517005 29 H 3.394820 4.290728 5.347898 6.291108 7.683115 30 H 2.147569 2.468265 4.602632 5.871115 7.051974 11 12 13 14 15 11 C 0.000000 12 C 1.450570 0.000000 13 C 2.509584 1.402859 0.000000 14 C 3.772109 2.424580 1.387012 0.000000 15 C 4.261703 2.811946 2.415770 1.395037 0.000000 16 C 3.742603 2.432824 2.784107 2.406595 1.391445 17 C 2.455496 1.403075 2.406591 2.772506 2.408488 18 H 2.648962 2.152883 3.392325 3.859703 3.391961 19 H 4.602632 3.412876 3.870559 3.394648 2.153363 20 H 5.347898 3.898183 3.399286 2.156875 1.086242 21 H 4.648550 3.404531 2.142009 1.086536 2.154368 22 H 2.754136 2.162206 1.086314 2.139055 3.393791 23 H 1.089448 2.140059 3.433949 4.564621 4.785773 24 H 2.127239 2.801859 2.791451 4.139730 5.172672 25 H 2.655918 4.106431 5.020036 6.363052 6.916425 26 H 4.029355 5.096753 5.200434 6.529439 7.585078 27 H 4.805863 6.256244 7.135504 8.494279 9.065219 28 H 7.255165 8.705730 9.543172 10.913873 11.516056 29 H 8.708033 10.117715 10.690586 12.075781 12.894354 30 H 8.296847 9.565998 9.821129 11.159973 12.181927 16 17 18 19 20 16 C 0.000000 17 C 1.389557 0.000000 18 H 2.147079 1.087197 0.000000 19 H 1.086469 2.147569 2.468265 0.000000 20 H 2.154381 3.394820 4.290728 2.485903 0.000000 21 H 3.392708 3.859033 4.946230 4.295101 2.484857 22 H 3.870314 3.397851 4.298889 4.956781 4.287052 23 H 3.968534 2.580042 2.301924 4.631408 5.850180 24 H 5.183531 4.180245 4.670473 6.204099 6.186978 25 H 6.296523 4.929321 4.707248 7.029782 8.002370 26 H 7.523927 6.399967 6.672046 8.503075 8.598580 27 H 8.404666 7.023518 6.677844 9.079732 10.150880 28 H 10.847677 9.462975 9.064971 11.494701 12.601964 29 H 12.438836 11.094983 10.881726 13.212864 13.970234 30 H 11.990731 10.751904 10.785268 12.897733 13.212864 21 22 23 24 25 21 H 0.000000 22 H 2.452439 0.000000 23 H 5.528205 3.817577 0.000000 24 H 4.599637 2.150106 3.080030 0.000000 25 H 7.139787 4.893405 2.413047 3.076659 0.000000 26 H 6.885907 4.453990 4.599232 2.413047 3.080030 27 H 9.231538 6.904412 4.453990 4.893405 2.150106 28 H 11.610366 9.231538 6.885907 7.139787 4.599637 29 H 12.601964 10.150880 8.598580 8.002370 6.186978 30 H 11.494701 9.079732 8.503075 7.029782 6.204099 26 27 28 29 30 26 H 0.000000 27 H 3.817577 0.000000 28 H 5.528205 2.452439 0.000000 29 H 5.850180 4.287052 2.484857 0.000000 30 H 4.631408 4.956781 4.295101 2.485903 0.000000 Stoichiometry C16H14 Framework group C2H[SGH(C16H14)] Deg. of freedom 29 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945110 5.477034 -0.000000 2 6 0 -0.381167 5.897880 -0.000000 3 6 0 -1.402541 4.947658 -0.000000 4 6 0 -1.104692 3.593004 -0.000000 5 6 0 0.227226 3.152539 -0.000000 6 6 0 1.243513 4.119896 -0.000000 7 1 0 2.281520 3.796572 -0.000000 8 6 0 0.599137 1.750457 -0.000000 9 6 0 -0.227226 0.678713 -0.000000 10 6 0 0.227226 -0.678713 -0.000000 11 6 0 -0.599137 -1.750457 -0.000000 12 6 0 -0.227226 -3.152539 -0.000000 13 6 0 1.104692 -3.593004 -0.000000 14 6 0 1.402541 -4.947658 -0.000000 15 6 0 0.381167 -5.897880 -0.000000 16 6 0 -0.945110 -5.477034 -0.000000 17 6 0 -1.243513 -4.119896 -0.000000 18 1 0 -2.281520 -3.796572 -0.000000 19 1 0 -1.749907 -6.206908 0.000000 20 1 0 0.619955 -6.957551 0.000000 21 1 0 2.441090 -5.266994 0.000000 22 1 0 1.916611 -2.871294 0.000000 23 1 0 -1.674545 -1.576113 0.000000 24 1 0 1.308427 -0.808998 0.000000 25 1 0 -1.308427 0.808998 -0.000000 26 1 0 1.674545 1.576113 0.000000 27 1 0 -1.916611 2.871294 0.000000 28 1 0 -2.441090 5.266994 0.000000 29 1 0 -0.619955 6.957551 0.000000 30 1 0 1.749907 6.206908 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5883445 0.1458069 0.1380313 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of AG symmetry. There are 32 symmetry adapted cartesian basis functions of BG symmetry. There are 32 symmetry adapted cartesian basis functions of AU symmetry. There are 102 symmetry adapted cartesian basis functions of BU symmetry. There are 102 symmetry adapted basis functions of AG symmetry. There are 32 symmetry adapted basis functions of BG symmetry. There are 32 symmetry adapted basis functions of AU symmetry. There are 102 symmetry adapted basis functions of BU symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 870.6576647356 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 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= 268 RedAO= T EigKep= 4.33D-04 NBF= 102 32 32 102 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 102 32 32 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133841/Gau-94537.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001621 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (BU) (AU) (AG) (AU) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (AU) (AG) (AU) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.116633967 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002519824 0.000000000 -0.002238101 2 6 -0.003324262 -0.000000000 0.002087584 3 6 -0.000093170 -0.000000000 0.003889388 4 6 0.000741979 -0.000000000 0.004519303 5 6 0.000284063 0.000000000 -0.000283304 6 6 -0.002220220 0.000000000 -0.002578972 7 1 0.000222475 0.000000000 -0.000378321 8 6 0.002953291 0.000000000 -0.001925582 9 6 -0.001740558 -0.000000000 0.003041495 10 6 0.001740558 0.000000000 -0.003041495 11 6 -0.002953291 -0.000000000 0.001925582 12 6 -0.000284063 -0.000000000 0.000283304 13 6 -0.000741979 0.000000000 -0.004519303 14 6 0.000093170 0.000000000 -0.003889388 15 6 0.003324262 0.000000000 -0.002087584 16 6 0.002519824 -0.000000000 0.002238101 17 6 0.002220220 -0.000000000 0.002578972 18 1 -0.000222475 -0.000000000 0.000378321 19 1 0.000304415 -0.000000000 0.000183211 20 1 0.000233049 0.000000000 -0.000194271 21 1 0.000224464 0.000000000 -0.000423210 22 1 0.000261002 -0.000000000 0.000224447 23 1 -0.002544776 -0.000000000 0.001093766 24 1 0.002055629 0.000000000 -0.000710272 25 1 -0.002055629 -0.000000000 0.000710272 26 1 0.002544776 0.000000000 -0.001093766 27 1 -0.000261002 0.000000000 -0.000224447 28 1 -0.000224464 -0.000000000 0.000423210 29 1 -0.000233049 -0.000000000 0.000194271 30 1 -0.000304415 0.000000000 -0.000183211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004519303 RMS 0.001581073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009479735 RMS 0.002051405 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.95D-03 DEPred=-5.29D-03 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 8.4853D-01 6.8512D-01 Trust test= 7.47D-01 RLast= 2.28D-01 DXMaxT set to 6.85D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01278 0.01278 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01822 0.01822 0.01841 0.01841 Eigenvalues --- 0.03293 0.03293 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16113 Eigenvalues --- 0.16342 0.19922 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22008 0.22542 0.23257 Eigenvalues --- 0.23465 0.25000 0.25828 0.28511 0.28519 Eigenvalues --- 0.32342 0.34794 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34855 0.35403 Eigenvalues --- 0.38213 0.38217 0.38529 0.39192 0.41544 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.42018 0.50114 0.63337 0.64754 RFO step: Lambda=-6.23729768D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.23443. Iteration 1 RMS(Cart)= 0.02642246 RMS(Int)= 0.00002455 Iteration 2 RMS(Cart)= 0.00004078 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000187 ClnCor: largest displacement from symmetrization is 3.15D-08 for atom 30. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62945 0.00406 0.00399 0.00317 0.00716 2.63661 R2 2.62588 0.00379 0.00552 0.00126 0.00678 2.63266 R3 2.05313 0.00036 0.00040 0.00036 0.00076 2.05388 R4 2.63624 0.00343 0.00344 0.00262 0.00605 2.64229 R5 2.05270 0.00030 0.00046 0.00016 0.00063 2.05333 R6 2.62107 0.00407 0.00605 0.00133 0.00738 2.62845 R7 2.05326 0.00043 0.00036 0.00057 0.00093 2.05418 R8 2.65102 0.00701 0.00372 0.00924 0.01296 2.66397 R9 2.05284 -0.00034 -0.00095 0.00015 -0.00079 2.05204 R10 2.65143 0.00533 0.00200 0.00779 0.00979 2.66122 R11 2.74118 0.00948 0.02596 -0.00156 0.02440 2.76558 R12 2.05450 0.00039 0.00012 0.00071 0.00083 2.05534 R13 2.55743 0.00139 -0.00663 0.00823 0.00161 2.55904 R14 2.05876 0.00084 -0.00063 0.00247 0.00184 2.06060 R15 2.70510 0.00848 0.02563 -0.00412 0.02151 2.72661 R16 2.05795 0.00042 -0.00206 0.00295 0.00090 2.05885 R17 2.55743 0.00139 -0.00663 0.00823 0.00161 2.55904 R18 2.05795 0.00042 -0.00206 0.00295 0.00090 2.05885 R19 2.74118 0.00948 0.02596 -0.00156 0.02440 2.76558 R20 2.05876 0.00084 -0.00063 0.00247 0.00184 2.06060 R21 2.65102 0.00701 0.00372 0.00924 0.01296 2.66397 R22 2.65143 0.00533 0.00200 0.00779 0.00979 2.66122 R23 2.62107 0.00407 0.00605 0.00133 0.00738 2.62845 R24 2.05284 -0.00034 -0.00095 0.00015 -0.00079 2.05204 R25 2.63624 0.00343 0.00344 0.00262 0.00605 2.64229 R26 2.05326 0.00043 0.00036 0.00057 0.00093 2.05418 R27 2.62945 0.00406 0.00399 0.00317 0.00716 2.63661 R28 2.05270 0.00030 0.00046 0.00016 0.00063 2.05333 R29 2.62588 0.00379 0.00552 0.00126 0.00678 2.63266 R30 2.05313 0.00036 0.00040 0.00036 0.00076 2.05388 R31 2.05450 0.00039 0.00012 0.00071 0.00083 2.05534 A1 2.09449 0.00055 0.00009 0.00129 0.00138 2.09587 A2 2.09771 -0.00029 -0.00077 0.00011 -0.00066 2.09705 A3 2.09098 -0.00026 0.00068 -0.00140 -0.00072 2.09026 A4 2.08500 -0.00013 0.00080 -0.00198 -0.00119 2.08382 A5 2.09970 0.00013 -0.00056 0.00148 0.00093 2.10063 A6 2.09848 -0.00000 -0.00024 0.00050 0.00026 2.09874 A7 2.10369 -0.00007 -0.00072 0.00029 -0.00044 2.10325 A8 2.09396 -0.00018 -0.00043 -0.00027 -0.00070 2.09326 A9 2.08553 0.00025 0.00116 -0.00002 0.00114 2.08667 A10 2.10660 0.00118 -0.00103 0.00546 0.00443 2.11103 A11 2.08101 -0.00055 -0.00109 -0.00086 -0.00195 2.07906 A12 2.09557 -0.00063 0.00212 -0.00459 -0.00247 2.09309 A13 2.06148 -0.00246 0.00222 -0.00975 -0.00753 2.05395 A14 2.14946 0.00201 -0.00079 0.00718 0.00639 2.15585 A15 2.07225 0.00045 -0.00143 0.00257 0.00114 2.07338 A16 2.11510 0.00092 -0.00135 0.00470 0.00335 2.11845 A17 2.08919 -0.00025 0.00005 -0.00061 -0.00056 2.08863 A18 2.07890 -0.00067 0.00130 -0.00409 -0.00279 2.07611 A19 2.22547 0.00174 -0.00810 0.01536 0.00726 2.23273 A20 1.99080 0.00185 0.00785 0.00090 0.00875 1.99955 A21 2.06691 -0.00359 0.00025 -0.01626 -0.01601 2.05090 A22 2.16170 0.00007 -0.00865 0.00964 0.00099 2.16269 A23 2.10771 -0.00223 0.00251 -0.01295 -0.01044 2.09727 A24 2.01378 0.00216 0.00613 0.00331 0.00944 2.02322 A25 2.16170 0.00007 -0.00865 0.00964 0.00099 2.16269 A26 2.01378 0.00216 0.00613 0.00331 0.00944 2.02322 A27 2.10771 -0.00223 0.00251 -0.01295 -0.01044 2.09727 A28 2.22547 0.00174 -0.00810 0.01536 0.00726 2.23273 A29 2.06691 -0.00359 0.00025 -0.01626 -0.01601 2.05090 A30 1.99080 0.00185 0.00785 0.00090 0.00875 1.99955 A31 2.14946 0.00201 -0.00079 0.00718 0.00639 2.15585 A32 2.07225 0.00045 -0.00143 0.00257 0.00114 2.07338 A33 2.06148 -0.00246 0.00222 -0.00975 -0.00753 2.05395 A34 2.10660 0.00118 -0.00103 0.00546 0.00443 2.11103 A35 2.09557 -0.00063 0.00212 -0.00459 -0.00247 2.09309 A36 2.08101 -0.00055 -0.00109 -0.00086 -0.00195 2.07906 A37 2.10369 -0.00007 -0.00072 0.00029 -0.00044 2.10325 A38 2.08553 0.00025 0.00116 -0.00002 0.00114 2.08667 A39 2.09396 -0.00018 -0.00043 -0.00027 -0.00070 2.09326 A40 2.08500 -0.00013 0.00080 -0.00198 -0.00119 2.08382 A41 2.09848 -0.00000 -0.00024 0.00050 0.00026 2.09874 A42 2.09970 0.00013 -0.00056 0.00148 0.00093 2.10063 A43 2.09449 0.00055 0.00009 0.00129 0.00138 2.09587 A44 2.09771 -0.00029 -0.00077 0.00011 -0.00066 2.09705 A45 2.09098 -0.00026 0.00068 -0.00140 -0.00072 2.09026 A46 2.11510 0.00092 -0.00135 0.00470 0.00335 2.11845 A47 2.07890 -0.00067 0.00130 -0.00409 -0.00279 2.07611 A48 2.08919 -0.00025 0.00005 -0.00061 -0.00056 2.08863 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D32 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D65 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D66 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009480 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.083479 0.001800 NO RMS Displacement 0.026434 0.001200 NO Predicted change in Energy=-7.831715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036081 0.000000 -0.003628 2 6 0 -0.039211 -0.000000 1.389571 3 6 0 1.140220 -0.000000 2.140583 4 6 0 2.379479 -0.000000 1.509008 5 6 0 2.476536 0.000000 0.102639 6 6 0 1.277482 0.000000 -0.635910 7 1 0 1.328306 0.000000 -1.722359 8 6 0 3.749364 0.000000 -0.619643 9 6 0 5.000462 0.000000 -0.101409 10 6 0 6.202442 0.000000 -0.899591 11 6 0 7.453541 0.000000 -0.381357 12 6 0 8.726368 0.000000 -1.103639 13 6 0 8.823426 0.000000 -2.510008 14 6 0 10.062685 0.000000 -3.141583 15 6 0 11.242116 0.000000 -2.390571 16 6 0 11.166824 0.000000 -0.997372 17 6 0 9.925423 0.000000 -0.365090 18 1 0 9.874599 0.000000 0.721359 19 1 0 12.075802 0.000000 -0.401518 20 1 0 12.207978 0.000000 -2.888316 21 1 0 10.111094 0.000000 -4.227530 22 1 0 7.921839 0.000000 -3.115241 23 1 0 7.548719 0.000000 0.704904 24 1 0 6.057137 0.000000 -1.979356 25 1 0 5.145767 -0.000000 0.978356 26 1 0 3.654186 0.000000 -1.705904 27 1 0 3.281065 -0.000000 2.114241 28 1 0 1.091810 -0.000000 3.226530 29 1 0 -1.005074 -0.000000 1.887316 30 1 0 -0.872897 0.000000 -0.599482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395232 0.000000 3 C 2.411796 1.398240 0.000000 4 C 2.789190 2.421637 1.390917 0.000000 5 C 2.442768 2.825806 2.436998 1.409714 0.000000 6 C 1.393146 2.415834 2.779883 2.411445 1.408256 7 H 2.150321 3.399148 3.867518 3.398043 2.156165 8 C 3.764033 4.288385 3.798221 2.531352 1.463483 9 C 4.965344 5.255600 4.464079 3.076198 2.532161 10 C 6.231113 6.648195 5.904977 4.518451 3.858347 11 C 7.427071 7.699189 6.798397 5.414756 5.000482 12 C 8.759630 9.113259 8.250734 6.863594 6.365179 13 C 9.137799 9.682616 8.981071 7.594534 6.863594 14 C 10.506167 11.071570 10.368782 8.981071 8.250734 15 C 11.457431 11.897807 11.071570 9.682616 9.113259 16 C 11.175015 11.457431 10.506167 9.137799 8.759630 17 C 9.895946 10.117943 9.135545 7.775186 7.463557 18 H 9.865193 9.936304 8.848930 7.536393 7.423890 19 H 12.046294 12.246695 11.227165 9.882752 9.612496 20 H 12.509057 12.972817 12.156689 10.767352 10.180706 21 H 10.924617 11.600885 11.001338 9.627344 8.777063 22 H 8.477460 9.147221 8.579863 7.218133 6.325036 23 H 7.545975 7.618756 6.567346 5.231407 5.107813 24 H 6.336925 6.965281 6.414824 5.068910 4.141908 25 H 5.203190 5.201259 4.170753 2.816726 2.809212 26 H 3.998554 4.819040 4.595159 3.458401 2.158167 27 H 3.874957 3.398438 2.141008 1.085894 2.166521 28 H 3.398306 2.157227 1.087026 2.146619 3.417040 29 H 2.158627 1.086573 2.160192 3.405630 3.912376 30 H 1.086869 2.156703 3.400088 3.876040 3.422233 6 7 8 9 10 6 C 0.000000 7 H 1.087637 0.000000 8 C 2.471936 2.660358 0.000000 9 C 3.761154 4.014002 1.354184 0.000000 10 C 4.932014 4.943091 2.469001 1.442862 0.000000 11 C 6.181303 6.270310 3.711833 2.469001 1.354184 12 C 7.463557 7.423890 5.000482 3.858347 2.532161 13 C 7.775186 7.536393 5.414756 4.518451 3.076198 14 C 9.135545 8.848930 6.798397 5.904977 4.464079 15 C 10.117943 9.936304 7.699189 6.648195 5.255600 16 C 9.895946 9.865193 7.427071 6.231113 4.965344 17 C 8.652181 8.703597 6.181303 4.932014 3.761154 18 H 8.703597 8.888806 6.270310 4.943091 4.014002 19 H 10.800864 10.828356 8.329295 7.081701 5.894441 20 H 11.160156 10.941971 8.757570 7.727557 6.326254 21 H 9.535851 9.133086 7.313581 6.568366 5.133492 22 H 7.091867 6.739051 4.861847 4.197336 2.804537 23 H 6.412971 6.677210 4.023621 2.672779 2.094485 24 H 4.964872 4.735810 2.678551 2.154819 1.089497 25 H 4.191597 4.676202 2.122155 1.089497 2.154819 26 H 2.606456 2.325938 1.090423 2.094485 2.672779 27 H 3.402599 4.304970 2.773703 2.804537 4.197336 28 H 3.866900 4.954536 4.675001 5.133492 6.568366 29 H 3.402459 4.298187 5.374897 6.326254 7.727557 30 H 2.150688 2.471062 4.622305 5.894441 7.081701 11 12 13 14 15 11 C 0.000000 12 C 1.463483 0.000000 13 C 2.531352 1.409714 0.000000 14 C 3.798221 2.436998 1.390917 0.000000 15 C 4.288385 2.825806 2.421637 1.398240 0.000000 16 C 3.764033 2.442768 2.789190 2.411796 1.395232 17 C 2.471936 1.408256 2.411445 2.779883 2.415834 18 H 2.660358 2.156165 3.398043 3.867518 3.399148 19 H 4.622305 3.422233 3.876040 3.400088 2.156703 20 H 5.374897 3.912376 3.405630 2.160192 1.086573 21 H 4.675001 3.417040 2.146619 1.087026 2.157227 22 H 2.773703 2.166521 1.085894 2.141008 3.398438 23 H 1.090423 2.158167 3.458401 4.595159 4.819040 24 H 2.122155 2.809212 2.816726 4.170753 5.201259 25 H 2.678551 4.141908 5.068910 6.414824 6.965281 26 H 4.023621 5.107813 5.231407 6.567346 7.618756 27 H 4.861847 6.325036 7.218133 8.579863 9.147221 28 H 7.313581 8.777063 9.627344 11.001338 11.600885 29 H 8.757570 10.180706 10.767352 12.156689 12.972817 30 H 8.329295 9.612496 9.882752 11.227165 12.246695 16 17 18 19 20 16 C 0.000000 17 C 1.393146 0.000000 18 H 2.150321 1.087637 0.000000 19 H 1.086869 2.150688 2.471062 0.000000 20 H 2.158627 3.402459 4.298187 2.490309 0.000000 21 H 3.398306 3.866900 4.954536 4.300982 2.488054 22 H 3.874957 3.402599 4.304970 4.961824 4.292142 23 H 3.998554 2.606456 2.325938 4.660328 5.883871 24 H 5.203190 4.191597 4.676202 6.222049 6.217640 25 H 6.336925 4.964872 4.735810 7.066076 8.051458 26 H 7.545975 6.412971 6.677210 8.522033 8.635129 27 H 8.477460 7.091867 6.739051 9.147482 10.233052 28 H 10.924617 9.535851 9.133086 11.567662 12.687022 29 H 12.509057 11.160156 10.941971 13.279611 14.049605 30 H 12.046294 10.800864 10.828356 12.950213 13.279611 21 22 23 24 25 21 H 0.000000 22 H 2.455611 0.000000 23 H 5.558298 3.838324 0.000000 24 H 4.635607 2.183426 3.070841 0.000000 25 H 7.194145 4.946121 2.418461 3.094940 0.000000 26 H 6.931830 4.494340 4.580326 2.418461 3.070841 27 H 9.320266 6.991729 4.494340 4.946121 2.183426 28 H 11.700876 9.320266 6.931830 7.194145 4.635607 29 H 12.687022 10.233052 8.635129 8.051458 6.217640 30 H 11.567662 9.147482 8.522033 7.066076 6.222049 26 27 28 29 30 26 H 0.000000 27 H 3.838324 0.000000 28 H 5.558298 2.455611 0.000000 29 H 5.883871 4.292142 2.488054 0.000000 30 H 4.660328 4.961824 4.300982 2.490309 0.000000 Stoichiometry C16H14 Framework group C2H[SGH(C16H14)] Deg. of freedom 29 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965824 5.503401 -0.000000 2 6 0 -0.359995 5.938001 -0.000000 3 6 0 -1.391592 4.994135 -0.000000 4 6 0 -1.103602 3.633359 -0.000000 5 6 0 0.229281 3.174320 -0.000000 6 6 0 1.253940 4.140373 -0.000000 7 1 0 2.289894 3.809082 -0.000000 8 6 0 0.596145 1.757566 -0.000000 9 6 0 -0.229281 0.684027 -0.000000 10 6 0 0.229281 -0.684027 0.000000 11 6 0 -0.596145 -1.757566 -0.000000 12 6 0 -0.229281 -3.174320 -0.000000 13 6 0 1.103602 -3.633359 0.000000 14 6 0 1.391592 -4.994135 0.000000 15 6 0 0.359995 -5.938001 -0.000000 16 6 0 -0.965824 -5.503401 -0.000000 17 6 0 -1.253940 -4.140373 -0.000000 18 1 0 -2.289894 -3.809082 -0.000000 19 1 0 -1.777338 -6.226401 0.000000 20 1 0 0.589766 -7.000002 0.000000 21 1 0 2.427688 -5.322965 0.000000 22 1 0 1.922253 -2.919933 0.000000 23 1 0 -1.669843 -1.567313 0.000000 24 1 0 1.309726 -0.824185 0.000000 25 1 0 -1.309726 0.824185 -0.000000 26 1 0 1.669843 1.567313 0.000000 27 1 0 -1.922253 2.919933 -0.000000 28 1 0 -2.427688 5.322965 -0.000000 29 1 0 -0.589766 7.000002 0.000000 30 1 0 1.777338 6.226401 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5806517 0.1438123 0.1362211 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of AG symmetry. There are 32 symmetry adapted cartesian basis functions of BG symmetry. There are 32 symmetry adapted cartesian basis functions of AU symmetry. There are 102 symmetry adapted cartesian basis functions of BU symmetry. There are 102 symmetry adapted basis functions of AG symmetry. There are 32 symmetry adapted basis functions of BG symmetry. There are 32 symmetry adapted basis functions of AU symmetry. There are 102 symmetry adapted basis functions of BU symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.5961316102 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 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= 268 RedAO= T EigKep= 4.45D-04 NBF= 102 32 32 102 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 102 32 32 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133841/Gau-94537.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001556 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BU) (AG) (BG) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -618.117365258 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099113 0.000000000 -0.000206717 2 6 -0.000283091 -0.000000000 0.000120906 3 6 0.000210645 -0.000000000 0.000198087 4 6 -0.000039129 -0.000000000 0.000205416 5 6 0.000936108 0.000000000 -0.000123573 6 6 -0.000171469 0.000000000 -0.000126732 7 1 0.000015447 0.000000000 -0.000075331 8 6 -0.000734825 -0.000000000 0.000124408 9 6 0.000649546 -0.000000000 0.000682318 10 6 -0.000649546 0.000000000 -0.000682318 11 6 0.000734825 0.000000000 -0.000124408 12 6 -0.000936108 -0.000000000 0.000123573 13 6 0.000039129 0.000000000 -0.000205416 14 6 -0.000210645 0.000000000 -0.000198087 15 6 0.000283091 0.000000000 -0.000120906 16 6 -0.000099113 -0.000000000 0.000206717 17 6 0.000171469 -0.000000000 0.000126732 18 1 -0.000015447 -0.000000000 0.000075331 19 1 -0.000033529 -0.000000000 0.000054329 20 1 -0.000010375 -0.000000000 0.000016337 21 1 -0.000047109 -0.000000000 0.000020939 22 1 -0.000211708 -0.000000000 0.000022838 23 1 -0.000356383 -0.000000000 0.000239770 24 1 0.000493270 0.000000000 -0.000267249 25 1 -0.000493270 -0.000000000 0.000267249 26 1 0.000356383 0.000000000 -0.000239770 27 1 0.000211708 0.000000000 -0.000022838 28 1 0.000047109 0.000000000 -0.000020939 29 1 0.000010375 0.000000000 -0.000016337 30 1 0.000033529 0.000000000 -0.000054329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936108 RMS 0.000267174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991639 RMS 0.000246813 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.31D-04 DEPred=-7.83D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 1.1522D+00 1.9107D-01 Trust test= 9.34D-01 RLast= 6.37D-02 DXMaxT set to 6.85D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01274 0.01274 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01803 0.01803 0.01825 0.01825 Eigenvalues --- 0.03293 0.03293 0.15120 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16125 0.20362 0.21992 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22612 0.23145 Eigenvalues --- 0.23461 0.25000 0.26045 0.28519 0.28544 Eigenvalues --- 0.34221 0.34765 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34870 0.36134 Eigenvalues --- 0.38222 0.38222 0.38559 0.40879 0.41444 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.42779 0.49554 0.64754 0.65357 RFO step: Lambda=-2.81402006D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.02107. Iteration 1 RMS(Cart)= 0.00361334 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.02D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63661 0.00034 -0.00015 0.00069 0.00054 2.63714 R2 2.63266 -0.00007 -0.00014 -0.00016 -0.00030 2.63236 R3 2.05388 0.00000 -0.00002 -0.00001 -0.00003 2.05386 R4 2.64229 0.00034 -0.00013 0.00070 0.00057 2.64286 R5 2.05333 -0.00002 -0.00001 -0.00007 -0.00008 2.05325 R6 2.62845 -0.00002 -0.00016 -0.00001 -0.00017 2.62828 R7 2.05418 -0.00002 -0.00002 -0.00008 -0.00010 2.05408 R8 2.66397 0.00012 -0.00027 0.00064 0.00037 2.66434 R9 2.05204 0.00016 0.00002 0.00021 0.00023 2.05227 R10 2.66122 0.00010 -0.00021 0.00028 0.00007 2.66129 R11 2.76558 -0.00099 -0.00051 -0.00171 -0.00223 2.76335 R12 2.05534 0.00008 -0.00002 0.00018 0.00017 2.05550 R13 2.55904 -0.00055 -0.00003 -0.00042 -0.00046 2.55858 R14 2.06060 0.00021 -0.00004 0.00056 0.00052 2.06112 R15 2.72661 -0.00031 -0.00045 -0.00010 -0.00055 2.72606 R16 2.05885 0.00020 -0.00002 0.00032 0.00030 2.05915 R17 2.55904 -0.00055 -0.00003 -0.00042 -0.00046 2.55858 R18 2.05885 0.00020 -0.00002 0.00032 0.00030 2.05915 R19 2.76558 -0.00099 -0.00051 -0.00171 -0.00223 2.76335 R20 2.06060 0.00021 -0.00004 0.00056 0.00052 2.06112 R21 2.66397 0.00012 -0.00027 0.00064 0.00037 2.66434 R22 2.66122 0.00010 -0.00021 0.00028 0.00007 2.66129 R23 2.62845 -0.00002 -0.00016 -0.00001 -0.00017 2.62828 R24 2.05204 0.00016 0.00002 0.00021 0.00023 2.05227 R25 2.64229 0.00034 -0.00013 0.00070 0.00057 2.64286 R26 2.05418 -0.00002 -0.00002 -0.00008 -0.00010 2.05408 R27 2.63661 0.00034 -0.00015 0.00069 0.00054 2.63714 R28 2.05333 -0.00002 -0.00001 -0.00007 -0.00008 2.05325 R29 2.63266 -0.00007 -0.00014 -0.00016 -0.00030 2.63236 R30 2.05388 0.00000 -0.00002 -0.00001 -0.00003 2.05386 R31 2.05534 0.00008 -0.00002 0.00018 0.00017 2.05550 A1 2.09587 0.00004 -0.00003 0.00026 0.00023 2.09610 A2 2.09705 0.00005 0.00001 0.00023 0.00024 2.09729 A3 2.09026 -0.00008 0.00002 -0.00049 -0.00047 2.08979 A4 2.08382 -0.00000 0.00003 -0.00003 -0.00001 2.08381 A5 2.10063 -0.00001 -0.00002 -0.00004 -0.00006 2.10057 A6 2.09874 0.00001 -0.00001 0.00008 0.00007 2.09881 A7 2.10325 -0.00008 0.00001 -0.00024 -0.00023 2.10302 A8 2.09326 0.00009 0.00001 0.00033 0.00035 2.09361 A9 2.08667 -0.00001 -0.00002 -0.00009 -0.00012 2.08656 A10 2.11103 -0.00004 -0.00009 0.00006 -0.00003 2.11100 A11 2.07906 0.00016 0.00004 0.00048 0.00052 2.07959 A12 2.09309 -0.00012 0.00005 -0.00054 -0.00049 2.09260 A13 2.05395 0.00021 0.00016 0.00024 0.00040 2.05435 A14 2.15585 -0.00035 -0.00013 -0.00034 -0.00048 2.15537 A15 2.07338 0.00014 -0.00002 0.00010 0.00007 2.07346 A16 2.11845 -0.00012 -0.00007 -0.00029 -0.00036 2.11809 A17 2.08863 0.00007 0.00001 0.00027 0.00028 2.08890 A18 2.07611 0.00005 0.00006 0.00002 0.00008 2.07619 A19 2.23273 -0.00084 -0.00015 -0.00239 -0.00255 2.23019 A20 1.99955 0.00081 -0.00018 0.00387 0.00369 2.00324 A21 2.05090 0.00003 0.00034 -0.00148 -0.00114 2.04976 A22 2.16269 -0.00060 -0.00002 -0.00265 -0.00268 2.16002 A23 2.09727 -0.00024 0.00022 -0.00175 -0.00153 2.09574 A24 2.02322 0.00084 -0.00020 0.00440 0.00420 2.02743 A25 2.16269 -0.00060 -0.00002 -0.00265 -0.00268 2.16002 A26 2.02322 0.00084 -0.00020 0.00440 0.00420 2.02743 A27 2.09727 -0.00024 0.00022 -0.00175 -0.00153 2.09574 A28 2.23273 -0.00084 -0.00015 -0.00239 -0.00255 2.23019 A29 2.05090 0.00003 0.00034 -0.00148 -0.00114 2.04976 A30 1.99955 0.00081 -0.00018 0.00387 0.00369 2.00324 A31 2.15585 -0.00035 -0.00013 -0.00034 -0.00048 2.15537 A32 2.07338 0.00014 -0.00002 0.00010 0.00007 2.07346 A33 2.05395 0.00021 0.00016 0.00024 0.00040 2.05435 A34 2.11103 -0.00004 -0.00009 0.00006 -0.00003 2.11100 A35 2.09309 -0.00012 0.00005 -0.00054 -0.00049 2.09260 A36 2.07906 0.00016 0.00004 0.00048 0.00052 2.07959 A37 2.10325 -0.00008 0.00001 -0.00024 -0.00023 2.10302 A38 2.08667 -0.00001 -0.00002 -0.00009 -0.00012 2.08656 A39 2.09326 0.00009 0.00001 0.00033 0.00035 2.09361 A40 2.08382 -0.00000 0.00003 -0.00003 -0.00001 2.08381 A41 2.09874 0.00001 -0.00001 0.00008 0.00007 2.09881 A42 2.10063 -0.00001 -0.00002 -0.00004 -0.00006 2.10057 A43 2.09587 0.00004 -0.00003 0.00026 0.00023 2.09610 A44 2.09705 0.00005 0.00001 0.00023 0.00024 2.09729 A45 2.09026 -0.00008 0.00002 -0.00049 -0.00047 2.08979 A46 2.11845 -0.00012 -0.00007 -0.00029 -0.00036 2.11809 A47 2.07611 0.00005 0.00006 0.00002 0.00008 2.07619 A48 2.08863 0.00007 0.00001 0.00027 0.00028 2.08890 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 -3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D44 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D45 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D46 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D47 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D48 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D51 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D54 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.011262 0.001800 NO RMS Displacement 0.003615 0.001200 NO Predicted change in Energy=-1.442162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039368 0.000000 -0.004398 2 6 0 -0.035059 -0.000000 1.389133 3 6 0 1.145106 -0.000000 2.139554 4 6 0 2.383736 -0.000000 1.506943 5 6 0 2.479537 0.000000 0.100292 6 6 0 1.280081 0.000000 -0.637676 7 1 0 1.330275 0.000000 -1.724243 8 6 0 3.751032 0.000000 -0.621951 9 6 0 5.000805 0.000000 -0.101156 10 6 0 6.202100 0.000000 -0.899844 11 6 0 7.451872 0.000000 -0.379049 12 6 0 8.723367 0.000000 -1.101292 13 6 0 8.819168 0.000000 -2.507943 14 6 0 10.057799 0.000000 -3.140554 15 6 0 11.237964 0.000000 -2.390133 16 6 0 11.163537 0.000000 -0.996602 17 6 0 9.922824 0.000000 -0.363324 18 1 0 9.872630 0.000000 0.723243 19 1 0 12.072736 0.000000 -0.401111 20 1 0 12.203506 0.000000 -2.888408 21 1 0 10.105135 0.000000 -4.226497 22 1 0 7.916639 0.000000 -3.111986 23 1 0 7.543529 0.000000 0.707791 24 1 0 6.060717 0.000000 -1.980289 25 1 0 5.142188 -0.000000 0.979289 26 1 0 3.659376 0.000000 -1.708791 27 1 0 3.286266 -0.000000 2.110986 28 1 0 1.097770 -0.000000 3.225497 29 1 0 -1.000601 -0.000000 1.887408 30 1 0 -0.869831 0.000000 -0.599889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395517 0.000000 3 C 2.412299 1.398542 0.000000 4 C 2.789303 2.421663 1.390828 0.000000 5 C 2.442414 2.825652 2.437067 1.409910 0.000000 6 C 1.392986 2.416101 2.780508 2.411938 1.408294 7 H 2.150420 3.399594 3.868231 3.398579 2.156323 8 C 3.762689 4.287067 3.796941 2.530156 1.462304 9 C 4.962381 5.251751 4.459506 3.071650 2.529302 10 C 6.227446 6.643912 5.900095 4.513593 3.854574 11 C 7.421967 7.692893 6.791072 5.407677 4.995386 12 C 8.753001 9.105616 8.242155 6.855203 6.358397 13 C 9.129767 9.673911 8.971648 7.585124 6.855203 14 C 10.497830 11.062723 10.359326 8.971648 8.242155 15 C 11.449903 11.889655 11.062723 9.673911 9.105616 16 C 11.168331 11.449903 10.497830 9.129767 8.753001 17 C 9.889972 10.110912 9.127581 7.767609 7.457711 18 H 9.860147 9.930041 8.841698 7.529789 7.419291 19 H 12.039906 12.239431 11.219094 9.875089 9.606293 20 H 12.501351 12.964560 12.147782 10.758577 10.172899 21 H 10.915393 11.591326 10.991303 9.617294 8.767602 22 H 8.468088 9.137263 8.569267 7.207463 6.315125 23 H 7.537881 7.609154 6.556658 5.221313 5.100300 24 H 6.337254 6.965019 6.413762 5.067640 4.141698 25 H 5.196769 5.193444 4.162076 2.808465 2.803987 26 H 4.001177 4.821409 4.596881 3.459509 2.159815 27 H 3.875203 3.398863 2.141351 1.086015 2.166496 28 H 3.398887 2.157669 1.086975 2.146425 3.417044 29 H 2.158811 1.086531 2.160471 3.405656 3.912180 30 H 1.086855 2.157093 3.400664 3.876138 3.421772 6 7 8 9 10 6 C 0.000000 7 H 1.087726 0.000000 8 C 2.471002 2.659909 0.000000 9 C 3.759208 4.013378 1.353942 0.000000 10 C 4.928996 4.941084 2.466770 1.442571 0.000000 11 C 6.177208 6.267655 3.708803 2.466770 1.353942 12 C 7.457711 7.419291 4.995386 3.854574 2.529302 13 C 7.767609 7.529789 5.407677 4.513593 3.071650 14 C 9.127581 8.841698 6.791072 5.900095 4.459506 15 C 10.110912 9.930041 7.692893 6.643912 5.251751 16 C 9.889972 9.860147 7.421967 6.227446 4.962381 17 C 8.647097 8.699656 6.177208 4.928996 3.759208 18 H 8.699656 8.886058 6.267655 4.941084 4.013378 19 H 10.795248 10.823639 8.324633 7.078289 5.891783 20 H 11.152893 10.935375 8.751065 7.723190 6.322283 21 H 9.526869 9.124662 7.305298 6.562974 5.128383 22 H 7.082804 6.730975 4.853097 4.191322 2.798789 23 H 6.406330 6.672280 4.018861 2.668303 2.093782 24 H 4.965591 4.737367 2.679501 2.157441 1.089657 25 H 4.186938 4.673303 2.121151 1.089657 2.157441 26 H 2.609278 2.329152 1.090699 2.093782 2.668303 27 H 3.402929 4.305216 2.772175 2.798789 4.191322 28 H 3.867473 4.955198 4.673613 5.128383 6.562974 29 H 3.402581 4.298488 5.373537 6.322283 7.723190 30 H 2.150244 2.470756 4.620916 5.891783 7.078289 11 12 13 14 15 11 C 0.000000 12 C 1.462304 0.000000 13 C 2.530156 1.409910 0.000000 14 C 3.796941 2.437067 1.390828 0.000000 15 C 4.287067 2.825652 2.421663 1.398542 0.000000 16 C 3.762689 2.442414 2.789303 2.412299 1.395517 17 C 2.471002 1.408294 2.411938 2.780508 2.416101 18 H 2.659909 2.156323 3.398579 3.868231 3.399594 19 H 4.620916 3.421772 3.876138 3.400664 2.157093 20 H 5.373537 3.912180 3.405656 2.160471 1.086531 21 H 4.673613 3.417044 2.146425 1.086975 2.157669 22 H 2.772175 2.166496 1.086015 2.141351 3.398863 23 H 1.090699 2.159815 3.459509 4.596881 4.821409 24 H 2.121151 2.803987 2.808465 4.162076 5.193444 25 H 2.679501 4.141698 5.067640 6.413762 6.965019 26 H 4.018861 5.100300 5.221313 6.556658 7.609154 27 H 4.853097 6.315125 7.207463 8.569267 9.137263 28 H 7.305298 8.767602 9.617294 10.991303 11.591326 29 H 8.751065 10.172899 10.758577 12.147782 12.964560 30 H 8.324633 9.606293 9.875089 11.219094 12.239431 16 17 18 19 20 16 C 0.000000 17 C 1.392986 0.000000 18 H 2.150420 1.087726 0.000000 19 H 1.086855 2.150244 2.470756 0.000000 20 H 2.158811 3.402581 4.298488 2.490732 0.000000 21 H 3.398887 3.867473 4.955198 4.301748 2.488703 22 H 3.875203 3.402929 4.305216 4.962055 4.292693 23 H 4.001177 2.609278 2.329152 4.662980 5.886258 24 H 5.196769 4.186938 4.673303 6.215961 6.209552 25 H 6.337254 4.965591 4.737367 7.066683 8.051167 26 H 7.537881 6.406330 6.672280 8.514379 8.625175 27 H 8.468088 7.082804 6.730975 9.138528 10.223068 28 H 10.915393 9.526869 9.124662 11.558641 12.677429 29 H 12.501351 11.152893 10.935375 13.272131 14.041255 30 H 12.039906 10.795248 10.823639 12.944094 13.272131 21 22 23 24 25 21 H 0.000000 22 H 2.455942 0.000000 23 H 5.559589 3.837957 0.000000 24 H 4.626313 2.173749 3.069936 0.000000 25 H 7.192431 4.943290 2.416640 3.098838 0.000000 26 H 6.920019 4.482549 4.574551 2.416640 3.069936 27 H 9.309172 6.979957 4.482549 4.943290 2.173749 28 H 11.690375 9.309172 6.920019 7.192431 4.626313 29 H 12.677429 10.223068 8.625175 8.051167 6.209552 30 H 11.558641 9.138528 8.514379 7.066683 6.215961 26 27 28 29 30 26 H 0.000000 27 H 3.837957 0.000000 28 H 5.559589 2.455942 0.000000 29 H 5.886258 4.292693 2.488703 0.000000 30 H 4.662980 4.962055 4.301748 2.490732 0.000000 Stoichiometry C16H14 Framework group C2H[SGH(C16H14)] Deg. of freedom 29 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964066 5.500316 -0.000000 2 6 0 -0.362427 5.933769 -0.000000 3 6 0 -1.393362 4.988732 -0.000000 4 6 0 -1.103800 3.628381 -0.000000 5 6 0 0.229819 3.170881 -0.000000 6 6 0 1.253732 4.137781 -0.000000 7 1 0 2.290062 3.807377 0.000000 8 6 0 0.597415 1.755534 0.000000 9 6 0 -0.229819 0.683693 -0.000000 10 6 0 0.229819 -0.683693 0.000000 11 6 0 -0.597415 -1.755534 0.000000 12 6 0 -0.229819 -3.170881 0.000000 13 6 0 1.103800 -3.628381 0.000000 14 6 0 1.393362 -4.988732 0.000000 15 6 0 0.362427 -5.933769 0.000000 16 6 0 -0.964066 -5.500316 0.000000 17 6 0 -1.253732 -4.137781 0.000000 18 1 0 -2.290062 -3.807377 -0.000000 19 1 0 -1.775070 -6.223867 0.000000 20 1 0 0.593111 -6.995529 0.000000 21 1 0 2.429831 -5.316214 0.000000 22 1 0 1.921333 -2.913491 0.000000 23 1 0 -1.670815 -1.562052 -0.000000 24 1 0 1.309945 -0.827492 0.000000 25 1 0 -1.309945 0.827492 -0.000000 26 1 0 1.670815 1.562052 0.000000 27 1 0 -1.921333 2.913491 -0.000000 28 1 0 -2.429831 5.316214 -0.000000 29 1 0 -0.593111 6.995529 -0.000000 30 1 0 1.775070 6.223867 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5789501 0.1440521 0.1364315 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of AG symmetry. There are 32 symmetry adapted cartesian basis functions of BG symmetry. There are 32 symmetry adapted cartesian basis functions of AU symmetry. There are 102 symmetry adapted cartesian basis functions of BU symmetry. There are 102 symmetry adapted basis functions of AG symmetry. There are 32 symmetry adapted basis functions of BG symmetry. There are 32 symmetry adapted basis functions of AU symmetry. There are 102 symmetry adapted basis functions of BU symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9010297053 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 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= 268 RedAO= T EigKep= 4.45D-04 NBF= 102 32 32 102 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 102 32 32 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133841/Gau-94537.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000138 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BU) (BG) (AG) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -618.117381724 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037344 -0.000000000 0.000012266 2 6 -0.000084904 -0.000000000 0.000003487 3 6 0.000036076 -0.000000000 0.000013999 4 6 -0.000005383 -0.000000000 0.000055005 5 6 0.000276520 0.000000000 -0.000076208 6 6 -0.000092982 0.000000000 -0.000040885 7 1 0.000014671 0.000000000 -0.000003984 8 6 -0.000338647 0.000000000 -0.000059257 9 6 0.000371616 -0.000000000 0.000088177 10 6 -0.000371616 0.000000000 -0.000088177 11 6 0.000338647 -0.000000000 0.000059257 12 6 -0.000276520 -0.000000000 0.000076208 13 6 0.000005383 0.000000000 -0.000055005 14 6 -0.000036076 0.000000000 -0.000013999 15 6 0.000084904 0.000000000 -0.000003487 16 6 0.000037344 0.000000000 -0.000012266 17 6 0.000092982 -0.000000000 0.000040885 18 1 -0.000014671 -0.000000000 0.000003984 19 1 0.000017492 -0.000000000 0.000006472 20 1 0.000006296 -0.000000000 0.000002000 21 1 -0.000003180 0.000000000 -0.000007336 22 1 -0.000061970 -0.000000000 0.000008487 23 1 -0.000075197 0.000000000 -0.000010598 24 1 0.000086815 -0.000000000 0.000014270 25 1 -0.000086815 0.000000000 -0.000014270 26 1 0.000075197 -0.000000000 0.000010598 27 1 0.000061970 0.000000000 -0.000008487 28 1 0.000003180 -0.000000000 0.000007336 29 1 -0.000006296 0.000000000 -0.000002000 30 1 -0.000017492 0.000000000 -0.000006472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371616 RMS 0.000092865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173664 RMS 0.000052153 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.65D-05 DEPred=-1.44D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 1.1522D+00 3.1999D-02 Trust test= 1.14D+00 RLast= 1.07D-02 DXMaxT set to 6.85D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01274 0.01274 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01800 0.01800 0.01820 0.01820 Eigenvalues --- 0.03293 0.03293 0.13824 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16048 Eigenvalues --- 0.16117 0.19946 0.21977 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22101 0.22660 0.22868 Eigenvalues --- 0.23461 0.25000 0.26227 0.28519 0.28674 Eigenvalues --- 0.32578 0.34783 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34843 0.34962 0.35405 Eigenvalues --- 0.38224 0.38295 0.38558 0.40162 0.41465 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41886 Eigenvalues --- 0.42140 0.49139 0.64754 0.67145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.61206554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20045 -0.20045 Iteration 1 RMS(Cart)= 0.00106341 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.57D-08 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63714 0.00003 0.00011 -0.00007 0.00003 2.63718 R2 2.63236 0.00007 -0.00006 0.00021 0.00015 2.63251 R3 2.05386 0.00002 -0.00001 0.00006 0.00005 2.05391 R4 2.64286 0.00009 0.00011 0.00007 0.00019 2.64305 R5 2.05325 0.00000 -0.00002 0.00002 0.00000 2.05325 R6 2.62828 0.00004 -0.00003 0.00007 0.00004 2.62832 R7 2.05408 0.00001 -0.00002 0.00003 0.00001 2.05410 R8 2.66434 0.00004 0.00007 0.00008 0.00016 2.66450 R9 2.05227 0.00005 0.00005 0.00007 0.00012 2.05239 R10 2.66129 0.00013 0.00001 0.00033 0.00034 2.66163 R11 2.76335 -0.00015 -0.00045 -0.00010 -0.00055 2.76280 R12 2.05550 0.00000 0.00003 -0.00002 0.00001 2.05552 R13 2.55858 0.00014 -0.00009 0.00048 0.00038 2.55896 R14 2.06112 -0.00002 0.00010 -0.00015 -0.00004 2.06108 R15 2.72606 -0.00015 -0.00011 -0.00055 -0.00066 2.72541 R16 2.05915 -0.00003 0.00006 -0.00018 -0.00012 2.05903 R17 2.55858 0.00014 -0.00009 0.00048 0.00038 2.55896 R18 2.05915 -0.00003 0.00006 -0.00018 -0.00012 2.05903 R19 2.76335 -0.00015 -0.00045 -0.00010 -0.00055 2.76280 R20 2.06112 -0.00002 0.00010 -0.00015 -0.00004 2.06108 R21 2.66434 0.00004 0.00007 0.00008 0.00016 2.66450 R22 2.66129 0.00013 0.00001 0.00033 0.00034 2.66163 R23 2.62828 0.00004 -0.00003 0.00007 0.00004 2.62832 R24 2.05227 0.00005 0.00005 0.00007 0.00012 2.05239 R25 2.64286 0.00009 0.00011 0.00007 0.00019 2.64305 R26 2.05408 0.00001 -0.00002 0.00003 0.00001 2.05410 R27 2.63714 0.00003 0.00011 -0.00007 0.00003 2.63718 R28 2.05325 0.00000 -0.00002 0.00002 0.00000 2.05325 R29 2.63236 0.00007 -0.00006 0.00021 0.00015 2.63251 R30 2.05386 0.00002 -0.00001 0.00006 0.00005 2.05391 R31 2.05550 0.00000 0.00003 -0.00002 0.00001 2.05552 A1 2.09610 0.00000 0.00005 -0.00001 0.00003 2.09613 A2 2.09729 -0.00000 0.00005 -0.00009 -0.00004 2.09726 A3 2.08979 0.00000 -0.00009 0.00010 0.00001 2.08980 A4 2.08381 -0.00001 -0.00000 -0.00010 -0.00010 2.08371 A5 2.10057 0.00000 -0.00001 0.00003 0.00001 2.10058 A6 2.09881 0.00001 0.00001 0.00007 0.00009 2.09890 A7 2.10302 0.00002 -0.00005 0.00015 0.00011 2.10313 A8 2.09361 -0.00001 0.00007 -0.00010 -0.00003 2.09358 A9 2.08656 -0.00001 -0.00002 -0.00005 -0.00008 2.08648 A10 2.11100 0.00001 -0.00001 0.00008 0.00008 2.11107 A11 2.07959 0.00004 0.00011 0.00012 0.00022 2.07981 A12 2.09260 -0.00005 -0.00010 -0.00020 -0.00030 2.09231 A13 2.05435 -0.00002 0.00008 -0.00028 -0.00020 2.05415 A14 2.15537 -0.00011 -0.00010 -0.00023 -0.00032 2.15505 A15 2.07346 0.00013 0.00001 0.00051 0.00053 2.07398 A16 2.11809 0.00000 -0.00007 0.00017 0.00009 2.11818 A17 2.08890 0.00001 0.00006 0.00002 0.00008 2.08898 A18 2.07619 -0.00002 0.00002 -0.00019 -0.00017 2.07602 A19 2.23019 -0.00017 -0.00051 -0.00014 -0.00065 2.22954 A20 2.00324 0.00016 0.00074 0.00025 0.00099 2.00423 A21 2.04976 0.00001 -0.00023 -0.00011 -0.00034 2.04942 A22 2.16002 -0.00001 -0.00054 0.00046 -0.00008 2.15994 A23 2.09574 -0.00008 -0.00031 -0.00030 -0.00061 2.09513 A24 2.02743 0.00009 0.00084 -0.00015 0.00069 2.02812 A25 2.16002 -0.00001 -0.00054 0.00046 -0.00008 2.15994 A26 2.02743 0.00009 0.00084 -0.00015 0.00069 2.02812 A27 2.09574 -0.00008 -0.00031 -0.00030 -0.00061 2.09513 A28 2.23019 -0.00017 -0.00051 -0.00014 -0.00065 2.22954 A29 2.04976 0.00001 -0.00023 -0.00011 -0.00034 2.04942 A30 2.00324 0.00016 0.00074 0.00025 0.00099 2.00423 A31 2.15537 -0.00011 -0.00010 -0.00023 -0.00032 2.15505 A32 2.07346 0.00013 0.00001 0.00051 0.00053 2.07398 A33 2.05435 -0.00002 0.00008 -0.00028 -0.00020 2.05415 A34 2.11100 0.00001 -0.00001 0.00008 0.00008 2.11107 A35 2.09260 -0.00005 -0.00010 -0.00020 -0.00030 2.09231 A36 2.07959 0.00004 0.00011 0.00012 0.00022 2.07981 A37 2.10302 0.00002 -0.00005 0.00015 0.00011 2.10313 A38 2.08656 -0.00001 -0.00002 -0.00005 -0.00008 2.08648 A39 2.09361 -0.00001 0.00007 -0.00010 -0.00003 2.09358 A40 2.08381 -0.00001 -0.00000 -0.00010 -0.00010 2.08371 A41 2.09881 0.00001 0.00001 0.00007 0.00009 2.09890 A42 2.10057 0.00000 -0.00001 0.00003 0.00001 2.10058 A43 2.09610 0.00000 0.00005 -0.00001 0.00003 2.09613 A44 2.09729 -0.00000 0.00005 -0.00009 -0.00004 2.09726 A45 2.08979 0.00000 -0.00009 0.00010 0.00001 2.08980 A46 2.11809 0.00000 -0.00007 0.00017 0.00009 2.11818 A47 2.07619 -0.00002 0.00002 -0.00019 -0.00017 2.07602 A48 2.08890 0.00001 0.00006 0.00002 0.00008 2.08898 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D44 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D45 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D51 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D54 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D57 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D60 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D61 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D62 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D65 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003437 0.001800 NO RMS Displacement 0.001064 0.001200 YES Predicted change in Energy=-8.060378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039393 0.000000 -0.004315 2 6 0 -0.034363 -0.000000 1.389269 3 6 0 1.146322 -0.000000 2.139053 4 6 0 2.384666 -0.000000 1.505842 5 6 0 2.479906 0.000000 0.099070 6 6 0 1.279849 0.000000 -0.638264 7 1 0 1.329572 0.000000 -1.724859 8 6 0 3.751090 0.000000 -0.623129 9 6 0 5.000755 0.000000 -0.101546 10 6 0 6.202150 0.000000 -0.899454 11 6 0 7.451814 0.000000 -0.377871 12 6 0 8.722998 0.000000 -1.100070 13 6 0 8.818238 0.000000 -2.506842 14 6 0 10.056582 0.000000 -3.140053 15 6 0 11.237268 0.000000 -2.390269 16 6 0 11.163512 0.000000 -0.996685 17 6 0 9.923056 0.000000 -0.362736 18 1 0 9.873332 0.000000 0.723859 19 1 0 12.073043 0.000000 -0.401651 20 1 0 12.202565 0.000000 -2.889023 21 1 0 10.103316 0.000000 -4.226030 22 1 0 7.915234 0.000000 -3.110286 23 1 0 7.542483 0.000000 0.709029 24 1 0 6.062049 0.000000 -1.980004 25 1 0 5.140856 -0.000000 0.979004 26 1 0 3.660422 0.000000 -1.710029 27 1 0 3.287670 -0.000000 2.109286 28 1 0 1.099589 -0.000000 3.225030 29 1 0 -0.999660 -0.000000 1.888023 30 1 0 -0.870138 0.000000 -0.599349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395534 0.000000 3 C 2.412327 1.398641 0.000000 4 C 2.789423 2.421837 1.390846 0.000000 5 C 2.442702 2.825980 2.437207 1.409992 0.000000 6 C 1.393063 2.416205 2.780526 2.412014 1.408474 7 H 2.150543 3.399723 3.868256 3.398625 2.156383 8 C 3.762928 4.287121 3.796639 2.529749 1.462012 9 C 4.962314 5.251185 4.458355 3.070442 2.528818 10 C 6.227427 6.643219 5.898637 4.512054 3.853849 11 C 7.421828 7.691920 6.789266 5.405956 4.994731 12 C 8.752467 9.104295 8.240021 6.853118 6.357211 13 C 9.128569 9.672034 8.968982 7.582380 6.853118 14 C 10.496521 11.060829 10.356723 8.968982 8.240021 15 C 11.449244 11.888422 11.060829 9.672034 9.104295 16 C 11.168295 11.449244 10.496521 9.128569 8.752467 17 C 9.890159 10.110376 9.126335 7.766524 7.457462 18 H 9.860862 9.930015 8.841011 7.529383 7.419778 19 H 12.040208 12.239146 11.218218 9.874370 9.606196 20 H 12.500572 12.963263 12.145865 10.756671 10.171469 21 H 10.913543 11.588966 10.988268 9.614151 8.764866 22 H 8.466164 9.134665 8.565847 7.203876 6.312112 23 H 7.536924 7.607320 6.554070 5.219002 5.099189 24 H 6.338433 6.965503 6.413345 5.066977 4.141774 25 H 5.195367 5.191456 4.159569 2.806090 2.802666 26 H 4.002663 4.822560 4.597405 3.459679 2.160199 27 H 3.875386 3.399167 2.141555 1.086076 2.166437 28 H 3.398924 2.157746 1.086982 2.146400 3.417148 29 H 2.158836 1.086533 2.160615 3.405837 3.912510 30 H 1.086882 2.157109 3.400729 3.876285 3.422074 6 7 8 9 10 6 C 0.000000 7 H 1.087732 0.000000 8 C 2.471288 2.660368 0.000000 9 C 3.759416 4.014066 1.354145 0.000000 10 C 4.929226 4.941994 2.466586 1.442224 0.000000 11 C 6.177456 6.268670 3.708842 2.466586 1.354145 12 C 7.457462 7.419778 4.994731 3.853849 2.528818 13 C 7.766524 7.529383 5.405956 4.512054 3.070442 14 C 9.126335 8.841011 6.789266 5.898637 4.458355 15 C 10.110376 9.930015 7.691920 6.643219 5.251185 16 C 9.890159 9.860862 7.421828 6.227427 4.962314 17 C 8.647597 8.700766 6.177456 4.929226 3.759416 18 H 8.700766 8.887747 6.268670 4.941994 4.014066 19 H 10.795787 10.824650 8.324899 7.078653 5.891960 20 H 11.152203 10.935138 8.749954 7.722441 6.321658 21 H 9.525000 9.123291 7.302853 6.561060 5.126910 22 H 7.080906 6.729811 4.850366 4.188880 2.796862 23 H 6.405918 6.672636 4.018619 2.667848 2.093731 24 H 4.966860 4.739349 2.679858 2.157533 1.089594 25 H 4.186040 4.672982 2.120914 1.089594 2.157533 26 H 2.610710 2.330897 1.090676 2.093731 2.667848 27 H 3.402996 4.305209 2.771434 2.796862 4.188880 28 H 3.867498 4.955229 4.673199 5.126910 6.561060 29 H 3.402688 4.298633 5.373594 6.321658 7.722441 30 H 2.150340 2.470932 4.621290 5.891960 7.078653 11 12 13 14 15 11 C 0.000000 12 C 1.462012 0.000000 13 C 2.529749 1.409992 0.000000 14 C 3.796639 2.437207 1.390846 0.000000 15 C 4.287121 2.825980 2.421837 1.398641 0.000000 16 C 3.762928 2.442702 2.789423 2.412327 1.395534 17 C 2.471288 1.408474 2.412014 2.780526 2.416205 18 H 2.660368 2.156383 3.398625 3.868256 3.399723 19 H 4.621290 3.422074 3.876285 3.400729 2.157109 20 H 5.373594 3.912510 3.405837 2.160615 1.086533 21 H 4.673199 3.417148 2.146400 1.086982 2.157746 22 H 2.771434 2.166437 1.086076 2.141555 3.399167 23 H 1.090676 2.160199 3.459679 4.597405 4.822560 24 H 2.120914 2.802666 2.806090 4.159569 5.191456 25 H 2.679858 4.141774 5.066977 6.413345 6.965503 26 H 4.018619 5.099189 5.219002 6.554070 7.607320 27 H 4.850366 6.312112 7.203876 8.565847 9.134665 28 H 7.302853 8.764866 9.614151 10.988268 11.588966 29 H 8.749954 10.171469 10.756671 12.145865 12.963263 30 H 8.324899 9.606196 9.874370 11.218218 12.239146 16 17 18 19 20 16 C 0.000000 17 C 1.393063 0.000000 18 H 2.150543 1.087732 0.000000 19 H 1.086882 2.150340 2.470932 0.000000 20 H 2.158836 3.402688 4.298633 2.490741 0.000000 21 H 3.398924 3.867498 4.955229 4.301825 2.488862 22 H 3.875386 3.402996 4.305209 4.962265 4.293036 23 H 4.002663 2.610710 2.330897 4.664718 5.887473 24 H 5.195367 4.186040 4.672982 6.214761 6.207435 25 H 6.338433 4.966860 4.739349 7.068340 8.051668 26 H 7.536924 6.405918 6.672636 8.513756 8.623122 27 H 8.466164 7.080906 6.729811 9.137154 10.220491 28 H 10.913543 9.525000 9.123291 11.557228 12.675083 29 H 12.500572 11.152203 10.935138 13.271706 14.039904 30 H 12.040208 10.795787 10.824650 12.944691 13.271706 21 22 23 24 25 21 H 0.000000 22 H 2.456132 0.000000 23 H 5.559917 3.837462 0.000000 24 H 4.623470 2.170676 3.069623 0.000000 25 H 7.191550 4.941606 2.416753 3.099084 0.000000 26 H 6.916729 4.479302 4.574084 2.416753 3.069623 27 H 9.305335 6.975549 4.479302 4.941606 2.170676 28 H 11.686976 9.305335 6.916729 7.191550 4.623470 29 H 12.675083 10.220491 8.623122 8.051668 6.207435 30 H 11.557228 9.137154 8.513756 7.068340 6.214761 26 27 28 29 30 26 H 0.000000 27 H 3.837462 0.000000 28 H 5.559917 2.456132 0.000000 29 H 5.887473 4.293036 2.488862 0.000000 30 H 4.664718 4.962265 4.301825 2.490741 0.000000 Stoichiometry C16H14 Framework group C2H[SGH(C16H14)] Deg. of freedom 29 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961878 5.500681 -0.000000 2 6 0 -0.365006 5.932994 -0.000000 3 6 0 -1.395100 4.986895 -0.000000 4 6 0 -1.104365 3.626775 -0.000000 5 6 0 0.229691 3.170296 -0.000000 6 6 0 1.252779 4.138331 -0.000000 7 1 0 2.289384 3.808770 -0.000000 8 6 0 0.597866 1.755401 -0.000000 9 6 0 -0.229691 0.683553 -0.000000 10 6 0 0.229691 -0.683553 -0.000000 11 6 0 -0.597866 -1.755401 -0.000000 12 6 0 -0.229691 -3.170296 -0.000000 13 6 0 1.104365 -3.626775 -0.000000 14 6 0 1.395100 -4.986895 -0.000000 15 6 0 0.365006 -5.932994 -0.000000 16 6 0 -0.961878 -5.500681 -0.000000 17 6 0 -1.252779 -4.138331 -0.000000 18 1 0 -2.289384 -3.808770 -0.000000 19 1 0 -1.772249 -6.224981 0.000000 20 1 0 0.596622 -6.994553 0.000000 21 1 0 2.431883 -5.313407 0.000000 22 1 0 1.921168 -2.910959 0.000000 23 1 0 -1.671142 -1.561360 -0.000000 24 1 0 1.309641 -0.828204 0.000000 25 1 0 -1.309641 0.828204 0.000000 26 1 0 1.671142 1.561360 0.000000 27 1 0 -1.921168 2.910959 0.000000 28 1 0 -2.431883 5.313407 0.000000 29 1 0 -0.596622 6.994553 0.000000 30 1 0 1.772249 6.224981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5785712 0.1440888 0.1364634 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of AG symmetry. There are 32 symmetry adapted cartesian basis functions of BG symmetry. There are 32 symmetry adapted cartesian basis functions of AU symmetry. There are 102 symmetry adapted cartesian basis functions of BU symmetry. There are 102 symmetry adapted basis functions of AG symmetry. There are 32 symmetry adapted basis functions of BG symmetry. There are 32 symmetry adapted basis functions of AU symmetry. There are 102 symmetry adapted basis functions of BU symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9328989429 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 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= 268 RedAO= T EigKep= 4.46D-04 NBF= 102 32 32 102 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 102 32 32 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133841/Gau-94537.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000175 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BU) (BG) (AG) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -618.117382549 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012246 0.000000000 -0.000006088 2 6 0.000005066 -0.000000000 0.000003020 3 6 0.000011657 0.000000000 -0.000003286 4 6 -0.000007643 -0.000000000 0.000023109 5 6 -0.000019843 0.000000000 -0.000015671 6 6 0.000000419 -0.000000000 0.000008718 7 1 0.000001996 0.000000000 -0.000002023 8 6 -0.000036234 0.000000000 -0.000040385 9 6 0.000023179 -0.000000000 0.000018369 10 6 -0.000023179 0.000000000 -0.000018369 11 6 0.000036234 -0.000000000 0.000040385 12 6 0.000019843 -0.000000000 0.000015671 13 6 0.000007643 0.000000000 -0.000023109 14 6 -0.000011657 -0.000000000 0.000003286 15 6 -0.000005066 0.000000000 -0.000003020 16 6 -0.000012246 -0.000000000 0.000006088 17 6 -0.000000419 0.000000000 -0.000008718 18 1 -0.000001996 -0.000000000 0.000002023 19 1 -0.000002684 -0.000000000 0.000002249 20 1 -0.000001950 0.000000000 -0.000002527 21 1 0.000000600 0.000000000 -0.000003916 22 1 0.000008754 0.000000000 -0.000001862 23 1 0.000000728 0.000000000 -0.000007913 24 1 0.000000648 -0.000000000 0.000000643 25 1 -0.000000648 0.000000000 -0.000000643 26 1 -0.000000728 -0.000000000 0.000007913 27 1 -0.000008754 -0.000000000 0.000001862 28 1 -0.000000600 -0.000000000 0.000003916 29 1 0.000001950 -0.000000000 0.000002527 30 1 0.000002684 0.000000000 -0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040385 RMS 0.000011240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042923 RMS 0.000007620 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.26D-07 DEPred=-8.06D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.80D-03 DXMaxT set to 6.85D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01274 0.01274 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01799 0.01799 0.01819 0.01819 Eigenvalues --- 0.03293 0.03293 0.13963 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16019 0.16070 Eigenvalues --- 0.16129 0.19530 0.21954 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22073 0.22608 0.22996 Eigenvalues --- 0.23461 0.25000 0.26300 0.28519 0.28712 Eigenvalues --- 0.32036 0.34800 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34834 0.34861 0.34964 0.35322 Eigenvalues --- 0.38223 0.38332 0.38559 0.39873 0.41450 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41878 Eigenvalues --- 0.43281 0.49307 0.64754 0.66660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.90676410D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00103 0.00468 -0.00571 Iteration 1 RMS(Cart)= 0.00007172 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.40D-08 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00001 0.00000 0.00002 0.00002 2.63720 R2 2.63251 -0.00001 -0.00000 -0.00003 -0.00003 2.63248 R3 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R4 2.64305 -0.00000 0.00000 -0.00001 -0.00001 2.64304 R5 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R6 2.62832 -0.00002 -0.00000 -0.00004 -0.00004 2.62828 R7 2.05410 0.00000 -0.00000 0.00001 0.00001 2.05411 R8 2.66450 0.00002 0.00000 0.00005 0.00006 2.66455 R9 2.05239 -0.00001 0.00000 -0.00002 -0.00002 2.05237 R10 2.66163 -0.00002 0.00000 -0.00004 -0.00004 2.66159 R11 2.76280 0.00001 -0.00001 0.00003 0.00001 2.76282 R12 2.05552 0.00000 0.00000 0.00001 0.00001 2.05552 R13 2.55896 0.00004 -0.00000 0.00007 0.00007 2.55903 R14 2.06108 -0.00001 0.00000 -0.00002 -0.00002 2.06106 R15 2.72541 0.00001 -0.00000 0.00003 0.00003 2.72544 R16 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R17 2.55896 0.00004 -0.00000 0.00007 0.00007 2.55903 R18 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R19 2.76280 0.00001 -0.00001 0.00003 0.00001 2.76282 R20 2.06108 -0.00001 0.00000 -0.00002 -0.00002 2.06106 R21 2.66450 0.00002 0.00000 0.00005 0.00006 2.66455 R22 2.66163 -0.00002 0.00000 -0.00004 -0.00004 2.66159 R23 2.62832 -0.00002 -0.00000 -0.00004 -0.00004 2.62828 R24 2.05239 -0.00001 0.00000 -0.00002 -0.00002 2.05237 R25 2.64305 -0.00000 0.00000 -0.00001 -0.00001 2.64304 R26 2.05410 0.00000 -0.00000 0.00001 0.00001 2.05411 R27 2.63718 0.00001 0.00000 0.00002 0.00002 2.63720 R28 2.05325 -0.00000 -0.00000 -0.00000 -0.00000 2.05325 R29 2.63251 -0.00001 -0.00000 -0.00003 -0.00003 2.63248 R30 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00001 0.00001 2.05552 A1 2.09613 0.00000 0.00000 0.00001 0.00001 2.09614 A2 2.09726 0.00000 0.00000 0.00002 0.00002 2.09727 A3 2.08980 -0.00001 -0.00000 -0.00003 -0.00003 2.08977 A4 2.08371 0.00000 -0.00000 0.00001 0.00001 2.08372 A5 2.10058 0.00000 -0.00000 0.00001 0.00001 2.10059 A6 2.09890 -0.00000 0.00000 -0.00003 -0.00002 2.09887 A7 2.10313 -0.00001 -0.00000 -0.00002 -0.00002 2.10311 A8 2.09358 0.00000 0.00000 0.00001 0.00001 2.09359 A9 2.08648 0.00000 -0.00000 0.00001 0.00001 2.08649 A10 2.11107 0.00000 -0.00000 0.00000 0.00000 2.11108 A11 2.07981 -0.00001 0.00000 -0.00004 -0.00004 2.07977 A12 2.09231 0.00001 -0.00000 0.00004 0.00003 2.09234 A13 2.05415 0.00000 0.00000 0.00001 0.00001 2.05416 A14 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A15 2.07398 -0.00000 0.00000 -0.00001 -0.00001 2.07397 A16 2.11818 -0.00000 -0.00000 -0.00002 -0.00002 2.11816 A17 2.08898 0.00000 0.00000 0.00002 0.00002 2.08901 A18 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A19 2.22954 -0.00002 -0.00002 -0.00007 -0.00009 2.22945 A20 2.00423 0.00001 0.00002 0.00002 0.00005 2.00427 A21 2.04942 0.00001 -0.00001 0.00005 0.00004 2.04946 A22 2.15994 0.00001 -0.00002 0.00006 0.00004 2.15998 A23 2.09513 -0.00001 -0.00001 -0.00003 -0.00004 2.09510 A24 2.02812 -0.00000 0.00002 -0.00003 -0.00000 2.02811 A25 2.15994 0.00001 -0.00002 0.00006 0.00004 2.15998 A26 2.02812 -0.00000 0.00002 -0.00003 -0.00000 2.02811 A27 2.09513 -0.00001 -0.00001 -0.00003 -0.00004 2.09510 A28 2.22954 -0.00002 -0.00002 -0.00007 -0.00009 2.22945 A29 2.04942 0.00001 -0.00001 0.00005 0.00004 2.04946 A30 2.00423 0.00001 0.00002 0.00002 0.00005 2.00427 A31 2.15505 0.00000 -0.00000 0.00000 -0.00000 2.15505 A32 2.07398 -0.00000 0.00000 -0.00001 -0.00001 2.07397 A33 2.05415 0.00000 0.00000 0.00001 0.00001 2.05416 A34 2.11107 0.00000 -0.00000 0.00000 0.00000 2.11108 A35 2.09231 0.00001 -0.00000 0.00004 0.00003 2.09234 A36 2.07981 -0.00001 0.00000 -0.00004 -0.00004 2.07977 A37 2.10313 -0.00001 -0.00000 -0.00002 -0.00002 2.10311 A38 2.08648 0.00000 -0.00000 0.00001 0.00001 2.08649 A39 2.09358 0.00000 0.00000 0.00001 0.00001 2.09359 A40 2.08371 0.00000 -0.00000 0.00001 0.00001 2.08372 A41 2.09890 -0.00000 0.00000 -0.00003 -0.00002 2.09887 A42 2.10058 0.00000 -0.00000 0.00001 0.00001 2.10059 A43 2.09613 0.00000 0.00000 0.00001 0.00001 2.09614 A44 2.09726 0.00000 0.00000 0.00002 0.00002 2.09727 A45 2.08980 -0.00001 -0.00000 -0.00003 -0.00003 2.08977 A46 2.11818 -0.00000 -0.00000 -0.00002 -0.00002 2.11816 A47 2.07602 -0.00000 0.00000 -0.00000 -0.00000 2.07602 A48 2.08898 0.00000 0.00000 0.00002 0.00002 2.08901 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D24 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D44 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D45 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D46 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D51 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D55 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D64 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D65 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.097351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3986 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R7 R(3,28) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.41 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R11 R(5,8) 1.462 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3541 -DE/DX = 0.0 ! ! R14 R(8,26) 1.0907 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4422 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0896 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3541 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0896 -DE/DX = 0.0 ! ! R19 R(11,12) 1.462 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0907 -DE/DX = 0.0 ! ! R21 R(12,13) 1.41 -DE/DX = 0.0 ! ! R22 R(12,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3908 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0861 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3986 -DE/DX = 0.0 ! ! R26 R(14,21) 1.087 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3955 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0865 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3931 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0869 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0994 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1639 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.7366 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3877 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.3543 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5004 -DE/DX = 0.0 ! ! A8 A(2,3,28) 119.9531 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.5465 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9554 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.1643 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.8803 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.6942 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.4753 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.8305 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3629 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6899 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9472 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.7432 -DE/DX = 0.0 ! ! A20 A(5,8,26) 114.8337 -DE/DX = 0.0 ! ! A21 A(9,8,26) 117.4231 -DE/DX = 0.0 ! ! A22 A(8,9,10) 123.7552 -DE/DX = 0.0 ! ! A23 A(8,9,25) 120.0422 -DE/DX = 0.0 ! ! A24 A(10,9,25) 116.2026 -DE/DX = 0.0 ! ! A25 A(9,10,11) 123.7552 -DE/DX = 0.0 ! ! A26 A(9,10,24) 116.2026 -DE/DX = 0.0 ! ! A27 A(11,10,24) 120.0422 -DE/DX = 0.0 ! ! A28 A(10,11,12) 127.7432 -DE/DX = 0.0 ! ! A29 A(10,11,23) 117.4231 -DE/DX = 0.0 ! ! A30 A(12,11,23) 114.8337 -DE/DX = 0.0 ! ! A31 A(11,12,13) 123.4753 -DE/DX = 0.0 ! ! A32 A(11,12,17) 118.8305 -DE/DX = 0.0 ! ! A33 A(13,12,17) 117.6942 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.9554 -DE/DX = 0.0 ! ! A35 A(12,13,22) 119.8803 -DE/DX = 0.0 ! ! A36 A(14,13,22) 119.1643 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.5004 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.5465 -DE/DX = 0.0 ! ! A39 A(15,14,21) 119.9531 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.3877 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.258 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.3543 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0994 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1639 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7366 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.3629 -DE/DX = 0.0 ! ! A47 A(12,17,18) 118.9472 -DE/DX = 0.0 ! ! A48 A(16,17,18) 119.6899 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 180.0 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 180.0 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) 180.0 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) -180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 0.0 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) 180.0 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) 180.0 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) 0.0 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) 0.0 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) 180.0 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) 0.0 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) 0.0 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) 180.0 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) 180.0 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) -180.0 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) 0.0 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) 0.0 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.0 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) 180.0 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) 180.0 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) 0.0 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) 0.0 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 180.0 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) 180.0 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) 180.0 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) 0.0 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) 180.0 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) 180.0 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) 0.0 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) -180.0 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) 180.0 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) 0.0 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) 180.0 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039393 0.000000 -0.004315 2 6 0 -0.034363 -0.000000 1.389269 3 6 0 1.146322 -0.000000 2.139053 4 6 0 2.384666 -0.000000 1.505842 5 6 0 2.479906 0.000000 0.099070 6 6 0 1.279849 0.000000 -0.638264 7 1 0 1.329572 0.000000 -1.724859 8 6 0 3.751090 0.000000 -0.623129 9 6 0 5.000755 0.000000 -0.101546 10 6 0 6.202150 0.000000 -0.899454 11 6 0 7.451814 0.000000 -0.377871 12 6 0 8.722998 0.000000 -1.100070 13 6 0 8.818238 0.000000 -2.506842 14 6 0 10.056582 0.000000 -3.140053 15 6 0 11.237268 0.000000 -2.390269 16 6 0 11.163512 0.000000 -0.996685 17 6 0 9.923056 0.000000 -0.362736 18 1 0 9.873332 0.000000 0.723859 19 1 0 12.073043 0.000000 -0.401651 20 1 0 12.202565 0.000000 -2.889023 21 1 0 10.103316 0.000000 -4.226030 22 1 0 7.915234 0.000000 -3.110286 23 1 0 7.542483 0.000000 0.709029 24 1 0 6.062049 0.000000 -1.980004 25 1 0 5.140856 -0.000000 0.979004 26 1 0 3.660422 0.000000 -1.710029 27 1 0 3.287670 -0.000000 2.109286 28 1 0 1.099589 -0.000000 3.225030 29 1 0 -0.999660 -0.000000 1.888023 30 1 0 -0.870138 0.000000 -0.599349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395534 0.000000 3 C 2.412327 1.398641 0.000000 4 C 2.789423 2.421837 1.390846 0.000000 5 C 2.442702 2.825980 2.437207 1.409992 0.000000 6 C 1.393063 2.416205 2.780526 2.412014 1.408474 7 H 2.150543 3.399723 3.868256 3.398625 2.156383 8 C 3.762928 4.287121 3.796639 2.529749 1.462012 9 C 4.962314 5.251185 4.458355 3.070442 2.528818 10 C 6.227427 6.643219 5.898637 4.512054 3.853849 11 C 7.421828 7.691920 6.789266 5.405956 4.994731 12 C 8.752467 9.104295 8.240021 6.853118 6.357211 13 C 9.128569 9.672034 8.968982 7.582380 6.853118 14 C 10.496521 11.060829 10.356723 8.968982 8.240021 15 C 11.449244 11.888422 11.060829 9.672034 9.104295 16 C 11.168295 11.449244 10.496521 9.128569 8.752467 17 C 9.890159 10.110376 9.126335 7.766524 7.457462 18 H 9.860862 9.930015 8.841011 7.529383 7.419778 19 H 12.040208 12.239146 11.218218 9.874370 9.606196 20 H 12.500572 12.963263 12.145865 10.756671 10.171469 21 H 10.913543 11.588966 10.988268 9.614151 8.764866 22 H 8.466164 9.134665 8.565847 7.203876 6.312112 23 H 7.536924 7.607320 6.554070 5.219002 5.099189 24 H 6.338433 6.965503 6.413345 5.066977 4.141774 25 H 5.195367 5.191456 4.159569 2.806090 2.802666 26 H 4.002663 4.822560 4.597405 3.459679 2.160199 27 H 3.875386 3.399167 2.141555 1.086076 2.166437 28 H 3.398924 2.157746 1.086982 2.146400 3.417148 29 H 2.158836 1.086533 2.160615 3.405837 3.912510 30 H 1.086882 2.157109 3.400729 3.876285 3.422074 6 7 8 9 10 6 C 0.000000 7 H 1.087732 0.000000 8 C 2.471288 2.660368 0.000000 9 C 3.759416 4.014066 1.354145 0.000000 10 C 4.929226 4.941994 2.466586 1.442224 0.000000 11 C 6.177456 6.268670 3.708842 2.466586 1.354145 12 C 7.457462 7.419778 4.994731 3.853849 2.528818 13 C 7.766524 7.529383 5.405956 4.512054 3.070442 14 C 9.126335 8.841011 6.789266 5.898637 4.458355 15 C 10.110376 9.930015 7.691920 6.643219 5.251185 16 C 9.890159 9.860862 7.421828 6.227427 4.962314 17 C 8.647597 8.700766 6.177456 4.929226 3.759416 18 H 8.700766 8.887747 6.268670 4.941994 4.014066 19 H 10.795787 10.824650 8.324899 7.078653 5.891960 20 H 11.152203 10.935138 8.749954 7.722441 6.321658 21 H 9.525000 9.123291 7.302853 6.561060 5.126910 22 H 7.080906 6.729811 4.850366 4.188880 2.796862 23 H 6.405918 6.672636 4.018619 2.667848 2.093731 24 H 4.966860 4.739349 2.679858 2.157533 1.089594 25 H 4.186040 4.672982 2.120914 1.089594 2.157533 26 H 2.610710 2.330897 1.090676 2.093731 2.667848 27 H 3.402996 4.305209 2.771434 2.796862 4.188880 28 H 3.867498 4.955229 4.673199 5.126910 6.561060 29 H 3.402688 4.298633 5.373594 6.321658 7.722441 30 H 2.150340 2.470932 4.621290 5.891960 7.078653 11 12 13 14 15 11 C 0.000000 12 C 1.462012 0.000000 13 C 2.529749 1.409992 0.000000 14 C 3.796639 2.437207 1.390846 0.000000 15 C 4.287121 2.825980 2.421837 1.398641 0.000000 16 C 3.762928 2.442702 2.789423 2.412327 1.395534 17 C 2.471288 1.408474 2.412014 2.780526 2.416205 18 H 2.660368 2.156383 3.398625 3.868256 3.399723 19 H 4.621290 3.422074 3.876285 3.400729 2.157109 20 H 5.373594 3.912510 3.405837 2.160615 1.086533 21 H 4.673199 3.417148 2.146400 1.086982 2.157746 22 H 2.771434 2.166437 1.086076 2.141555 3.399167 23 H 1.090676 2.160199 3.459679 4.597405 4.822560 24 H 2.120914 2.802666 2.806090 4.159569 5.191456 25 H 2.679858 4.141774 5.066977 6.413345 6.965503 26 H 4.018619 5.099189 5.219002 6.554070 7.607320 27 H 4.850366 6.312112 7.203876 8.565847 9.134665 28 H 7.302853 8.764866 9.614151 10.988268 11.588966 29 H 8.749954 10.171469 10.756671 12.145865 12.963263 30 H 8.324899 9.606196 9.874370 11.218218 12.239146 16 17 18 19 20 16 C 0.000000 17 C 1.393063 0.000000 18 H 2.150543 1.087732 0.000000 19 H 1.086882 2.150340 2.470932 0.000000 20 H 2.158836 3.402688 4.298633 2.490741 0.000000 21 H 3.398924 3.867498 4.955229 4.301825 2.488862 22 H 3.875386 3.402996 4.305209 4.962265 4.293036 23 H 4.002663 2.610710 2.330897 4.664718 5.887473 24 H 5.195367 4.186040 4.672982 6.214761 6.207435 25 H 6.338433 4.966860 4.739349 7.068340 8.051668 26 H 7.536924 6.405918 6.672636 8.513756 8.623122 27 H 8.466164 7.080906 6.729811 9.137154 10.220491 28 H 10.913543 9.525000 9.123291 11.557228 12.675083 29 H 12.500572 11.152203 10.935138 13.271706 14.039904 30 H 12.040208 10.795787 10.824650 12.944691 13.271706 21 22 23 24 25 21 H 0.000000 22 H 2.456132 0.000000 23 H 5.559917 3.837462 0.000000 24 H 4.623470 2.170676 3.069623 0.000000 25 H 7.191550 4.941606 2.416753 3.099084 0.000000 26 H 6.916729 4.479302 4.574084 2.416753 3.069623 27 H 9.305335 6.975549 4.479302 4.941606 2.170676 28 H 11.686976 9.305335 6.916729 7.191550 4.623470 29 H 12.675083 10.220491 8.623122 8.051668 6.207435 30 H 11.557228 9.137154 8.513756 7.068340 6.214761 26 27 28 29 30 26 H 0.000000 27 H 3.837462 0.000000 28 H 5.559917 2.456132 0.000000 29 H 5.887473 4.293036 2.488862 0.000000 30 H 4.664718 4.962265 4.301825 2.490741 0.000000 Stoichiometry C16H14 Framework group C2H[SGH(C16H14)] Deg. of freedom 29 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961878 5.500681 -0.000000 2 6 0 -0.365006 5.932994 -0.000000 3 6 0 -1.395100 4.986895 -0.000000 4 6 0 -1.104365 3.626775 -0.000000 5 6 0 0.229691 3.170296 -0.000000 6 6 0 1.252779 4.138331 -0.000000 7 1 0 2.289384 3.808770 -0.000000 8 6 0 0.597866 1.755401 -0.000000 9 6 0 -0.229691 0.683553 -0.000000 10 6 0 0.229691 -0.683553 -0.000000 11 6 0 -0.597866 -1.755401 -0.000000 12 6 0 -0.229691 -3.170296 -0.000000 13 6 0 1.104365 -3.626775 -0.000000 14 6 0 1.395100 -4.986895 -0.000000 15 6 0 0.365006 -5.932994 -0.000000 16 6 0 -0.961878 -5.500681 -0.000000 17 6 0 -1.252779 -4.138331 -0.000000 18 1 0 -2.289384 -3.808770 -0.000000 19 1 0 -1.772249 -6.224981 0.000000 20 1 0 0.596622 -6.994553 0.000000 21 1 0 2.431883 -5.313407 0.000000 22 1 0 1.921168 -2.910959 0.000000 23 1 0 -1.671142 -1.561360 0.000000 24 1 0 1.309641 -0.828204 0.000000 25 1 0 -1.309641 0.828204 -0.000000 26 1 0 1.671142 1.561360 0.000000 27 1 0 -1.921168 2.910959 -0.000000 28 1 0 -2.431883 5.313407 0.000000 29 1 0 -0.596622 6.994553 0.000000 30 1 0 1.772249 6.224981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5785712 0.1440888 0.1364634 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BU) (BG) (AG) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19875 -10.19875 -10.19275 -10.19257 -10.19199 Alpha occ. eigenvalues -- -10.19178 -10.19013 -10.19013 -10.18969 -10.18969 Alpha occ. eigenvalues -- -10.18919 -10.18919 -10.18902 -10.18902 -10.18880 Alpha occ. eigenvalues -- -10.18880 -0.85667 -0.85480 -0.81208 -0.77925 Alpha occ. eigenvalues -- -0.74676 -0.74368 -0.74251 -0.70257 -0.63669 Alpha occ. eigenvalues -- -0.61144 -0.60379 -0.59419 -0.56174 -0.55044 Alpha occ. eigenvalues -- -0.52001 -0.50578 -0.47420 -0.46782 -0.45231 Alpha occ. eigenvalues -- -0.45039 -0.42847 -0.42792 -0.41869 -0.41638 Alpha occ. eigenvalues -- -0.40028 -0.38371 -0.37415 -0.36992 -0.36118 Alpha occ. eigenvalues -- -0.35051 -0.34034 -0.33773 -0.33548 -0.32661 Alpha occ. eigenvalues -- -0.28671 -0.25001 -0.24984 -0.24679 -0.19226 Alpha virt. eigenvalues -- -0.05974 -0.00314 0.00185 0.00392 0.05215 Alpha virt. eigenvalues -- 0.09021 0.09476 0.09561 0.09639 0.12368 Alpha virt. eigenvalues -- 0.13885 0.13943 0.15490 0.16336 0.17035 Alpha virt. eigenvalues -- 0.17043 0.17594 0.17710 0.18832 0.19232 Alpha virt. eigenvalues -- 0.22894 0.23035 0.25004 0.27356 0.29957 Alpha virt. eigenvalues -- 0.30010 0.30608 0.30816 0.32793 0.33466 Alpha virt. eigenvalues -- 0.35767 0.36840 0.39875 0.43760 0.44371 Alpha virt. eigenvalues -- 0.46048 0.50361 0.51095 0.52022 0.54231 Alpha virt. eigenvalues -- 0.54615 0.55026 0.55282 0.55603 0.56823 Alpha virt. eigenvalues -- 0.56946 0.56987 0.57890 0.58011 0.58447 Alpha virt. eigenvalues -- 0.59259 0.59524 0.59799 0.60204 0.60668 Alpha virt. eigenvalues -- 0.61613 0.61623 0.61939 0.62288 0.62330 Alpha virt. eigenvalues -- 0.62682 0.65085 0.65350 0.65731 0.65955 Alpha virt. eigenvalues -- 0.68418 0.69615 0.72551 0.75575 0.78253 Alpha virt. eigenvalues -- 0.78548 0.81095 0.82181 0.82993 0.83420 Alpha virt. eigenvalues -- 0.83933 0.83947 0.85074 0.85411 0.86024 Alpha virt. eigenvalues -- 0.88195 0.89612 0.91085 0.91200 0.92201 Alpha virt. eigenvalues -- 0.93146 0.94133 0.94233 0.95507 0.96837 Alpha virt. eigenvalues -- 0.97756 1.01113 1.01691 1.02870 1.03882 Alpha virt. eigenvalues -- 1.06715 1.07999 1.10704 1.13992 1.15181 Alpha virt. eigenvalues -- 1.16191 1.16408 1.18392 1.19810 1.20183 Alpha virt. eigenvalues -- 1.25319 1.25551 1.25801 1.27354 1.30331 Alpha virt. eigenvalues -- 1.30723 1.36434 1.37329 1.42401 1.43133 Alpha virt. eigenvalues -- 1.43625 1.43823 1.45088 1.46238 1.46479 Alpha virt. eigenvalues -- 1.47200 1.48413 1.49339 1.49376 1.51242 Alpha virt. eigenvalues -- 1.51452 1.53388 1.60330 1.60644 1.65699 Alpha virt. eigenvalues -- 1.75252 1.78818 1.78852 1.80905 1.81634 Alpha virt. eigenvalues -- 1.82282 1.86331 1.87052 1.89951 1.90067 Alpha virt. eigenvalues -- 1.90588 1.92202 1.93277 1.95439 1.97838 Alpha virt. eigenvalues -- 1.97991 1.99978 2.03949 2.04349 2.05064 Alpha virt. eigenvalues -- 2.05225 2.12834 2.13084 2.13987 2.14373 Alpha virt. eigenvalues -- 2.14941 2.16379 2.17087 2.18338 2.23172 Alpha virt. eigenvalues -- 2.24173 2.25901 2.27131 2.28524 2.30002 Alpha virt. eigenvalues -- 2.31253 2.31361 2.32634 2.37260 2.41604 Alpha virt. eigenvalues -- 2.45515 2.50815 2.51360 2.53022 2.55951 Alpha virt. eigenvalues -- 2.59075 2.59359 2.64420 2.66041 2.66088 Alpha virt. eigenvalues -- 2.67517 2.71506 2.72440 2.74872 2.75567 Alpha virt. eigenvalues -- 2.75984 2.76961 2.81613 2.87335 2.95068 Alpha virt. eigenvalues -- 2.95522 2.98117 3.05643 3.17342 3.22780 Alpha virt. eigenvalues -- 3.42132 3.42427 4.07801 4.08169 4.09783 Alpha virt. eigenvalues -- 4.10170 4.11761 4.11855 4.13516 4.19213 Alpha virt. eigenvalues -- 4.23037 4.32881 4.33078 4.34953 4.42720 Alpha virt. eigenvalues -- 4.49592 4.71312 4.72838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873945 0.547183 -0.024871 -0.043072 -0.010961 0.508820 2 C 0.547183 4.862081 0.542108 -0.036354 -0.033698 -0.034973 3 C -0.024871 0.542108 4.870881 0.520235 -0.009608 -0.046724 4 C -0.043072 -0.036354 0.520235 5.025316 0.524158 -0.062552 5 C -0.010961 -0.033698 -0.009608 0.524158 4.590250 0.508089 6 C 0.508820 -0.034973 -0.046724 -0.062552 0.508089 5.040270 7 H -0.046434 0.004814 0.000323 0.006230 -0.044535 0.353506 8 C 0.006374 0.000464 0.007390 -0.065801 0.390377 -0.042380 9 C -0.000297 0.000020 0.000106 -0.014861 -0.011998 0.007338 10 C 0.000002 0.000000 -0.000006 0.000428 0.003827 -0.000209 11 C 0.000000 -0.000000 0.000000 0.000001 -0.000218 0.000002 12 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000003 0.000004 -0.000000 24 H -0.000000 0.000000 0.000000 0.000004 0.000298 -0.000006 25 H 0.000006 -0.000006 0.000114 0.003399 -0.011426 0.000090 26 H 0.000332 -0.000007 -0.000152 0.006359 -0.042683 -0.010352 27 H 0.000244 0.004876 -0.048800 0.350635 -0.037020 0.006530 28 H 0.004565 -0.042946 0.357369 -0.038969 0.003175 0.000875 29 H -0.042879 0.358924 -0.042893 0.004735 0.000671 0.004662 30 H 0.357251 -0.042989 0.004608 0.000814 0.003292 -0.038631 7 8 9 10 11 12 1 C -0.046434 0.006374 -0.000297 0.000002 0.000000 0.000000 2 C 0.004814 0.000464 0.000020 0.000000 -0.000000 -0.000000 3 C 0.000323 0.007390 0.000106 -0.000006 0.000000 0.000000 4 C 0.006230 -0.065801 -0.014861 0.000428 0.000001 0.000000 5 C -0.044535 0.390377 -0.011998 0.003827 -0.000218 -0.000000 6 C 0.353506 -0.042380 0.007338 -0.000209 0.000002 0.000000 7 H 0.606723 -0.010438 0.000233 -0.000007 0.000000 -0.000000 8 C -0.010438 5.085212 0.551135 -0.003032 0.001680 -0.000218 9 C 0.000233 0.551135 4.920557 0.413646 -0.003032 0.003827 10 C -0.000007 -0.003032 0.413646 4.920557 0.551135 -0.011998 11 C 0.000000 0.001680 -0.003032 0.551135 5.085212 0.390377 12 C -0.000000 -0.000218 0.003827 -0.011998 0.390377 4.590250 13 C -0.000000 0.000001 0.000428 -0.014861 -0.065801 0.524158 14 C 0.000000 0.000000 -0.000006 0.000106 0.007390 -0.009608 15 C -0.000000 -0.000000 0.000000 0.000020 0.000464 -0.033698 16 C -0.000000 0.000000 0.000002 -0.000297 0.006374 -0.010961 17 C 0.000000 0.000002 -0.000209 0.007338 -0.042380 0.508089 18 H 0.000000 0.000000 -0.000007 0.000233 -0.010438 -0.044535 19 H 0.000000 0.000000 -0.000000 0.000002 -0.000170 0.003292 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000005 0.000671 21 H -0.000000 0.000000 -0.000000 0.000004 -0.000187 0.003175 22 H 0.000000 -0.000014 0.000090 0.005351 -0.014779 -0.037020 23 H 0.000000 0.000470 -0.008688 -0.062831 0.354894 -0.042683 24 H 0.000003 -0.005560 -0.054953 0.357723 -0.049067 -0.011426 25 H 0.000006 -0.049067 0.357723 -0.054953 -0.005560 0.000298 26 H 0.007795 0.354894 -0.062831 -0.008688 0.000470 0.000004 27 H -0.000173 -0.014779 0.005351 0.000090 -0.000014 -0.000000 28 H 0.000018 -0.000187 0.000004 -0.000000 0.000000 0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.005667 -0.000170 0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C 0.000001 0.000000 -0.000000 0.000000 0.000002 0.000000 9 C 0.000428 -0.000006 0.000000 0.000002 -0.000209 -0.000007 10 C -0.014861 0.000106 0.000020 -0.000297 0.007338 0.000233 11 C -0.065801 0.007390 0.000464 0.006374 -0.042380 -0.010438 12 C 0.524158 -0.009608 -0.033698 -0.010961 0.508089 -0.044535 13 C 5.025316 0.520235 -0.036354 -0.043072 -0.062552 0.006230 14 C 0.520235 4.870881 0.542108 -0.024871 -0.046724 0.000323 15 C -0.036354 0.542108 4.862081 0.547183 -0.034973 0.004814 16 C -0.043072 -0.024871 0.547183 4.873945 0.508820 -0.046434 17 C -0.062552 -0.046724 -0.034973 0.508820 5.040270 0.353506 18 H 0.006230 0.000323 0.004814 -0.046434 0.353506 0.606723 19 H 0.000814 0.004608 -0.042989 0.357251 -0.038631 -0.005667 20 H 0.004735 -0.042893 0.358924 -0.042879 0.004662 -0.000180 21 H -0.038969 0.357369 -0.042946 0.004565 0.000875 0.000018 22 H 0.350635 -0.048800 0.004876 0.000244 0.006530 -0.000173 23 H 0.006359 -0.000152 -0.000007 0.000332 -0.010352 0.007795 24 H 0.003399 0.000114 -0.000006 0.000006 0.000090 0.000006 25 H 0.000004 0.000000 0.000000 -0.000000 -0.000006 0.000003 26 H -0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000004 5 C -0.000000 0.000000 0.000000 -0.000000 0.000004 0.000298 6 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000006 7 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000003 8 C 0.000000 -0.000000 0.000000 -0.000014 0.000470 -0.005560 9 C -0.000000 -0.000000 -0.000000 0.000090 -0.008688 -0.054953 10 C 0.000002 -0.000000 0.000004 0.005351 -0.062831 0.357723 11 C -0.000170 0.000005 -0.000187 -0.014779 0.354894 -0.049067 12 C 0.003292 0.000671 0.003175 -0.037020 -0.042683 -0.011426 13 C 0.000814 0.004735 -0.038969 0.350635 0.006359 0.003399 14 C 0.004608 -0.042893 0.357369 -0.048800 -0.000152 0.000114 15 C -0.042989 0.358924 -0.042946 0.004876 -0.000007 -0.000006 16 C 0.357251 -0.042879 0.004565 0.000244 0.000332 0.000006 17 C -0.038631 0.004662 0.000875 0.006530 -0.010352 0.000090 18 H -0.005667 -0.000180 0.000018 -0.000173 0.007795 0.000006 19 H 0.596642 -0.005465 -0.000189 0.000017 -0.000010 0.000000 20 H -0.005465 0.598024 -0.005424 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005424 0.596956 -0.005597 0.000003 0.000005 22 H 0.000017 -0.000179 -0.005597 0.605610 -0.000053 0.004658 23 H -0.000010 -0.000000 0.000003 -0.000053 0.619657 0.006262 24 H 0.000000 -0.000000 0.000005 0.004658 0.006262 0.610823 25 H -0.000000 0.000000 0.000000 0.000004 0.005846 0.005352 26 H 0.000000 0.000000 0.000000 0.000002 0.000018 0.005846 27 H 0.000000 0.000000 0.000000 -0.000000 0.000002 0.000004 28 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000006 0.000332 0.000244 0.004565 -0.042879 0.357251 2 C -0.000006 -0.000007 0.004876 -0.042946 0.358924 -0.042989 3 C 0.000114 -0.000152 -0.048800 0.357369 -0.042893 0.004608 4 C 0.003399 0.006359 0.350635 -0.038969 0.004735 0.000814 5 C -0.011426 -0.042683 -0.037020 0.003175 0.000671 0.003292 6 C 0.000090 -0.010352 0.006530 0.000875 0.004662 -0.038631 7 H 0.000006 0.007795 -0.000173 0.000018 -0.000180 -0.005667 8 C -0.049067 0.354894 -0.014779 -0.000187 0.000005 -0.000170 9 C 0.357723 -0.062831 0.005351 0.000004 -0.000000 0.000002 10 C -0.054953 -0.008688 0.000090 -0.000000 -0.000000 -0.000000 11 C -0.005560 0.000470 -0.000014 0.000000 -0.000000 0.000000 12 C 0.000298 0.000004 -0.000000 0.000000 0.000000 -0.000000 13 C 0.000004 -0.000003 0.000000 -0.000000 0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C -0.000006 -0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000003 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 22 H 0.000004 0.000002 -0.000000 0.000000 0.000000 0.000000 23 H 0.005846 0.000018 0.000002 0.000000 0.000000 0.000000 24 H 0.005352 0.005846 0.000004 0.000000 0.000000 -0.000000 25 H 0.610823 0.006262 0.004658 0.000005 -0.000000 0.000000 26 H 0.006262 0.619657 -0.000053 0.000003 -0.000000 -0.000010 27 H 0.004658 -0.000053 0.605610 -0.005597 -0.000179 0.000017 28 H 0.000005 0.000003 -0.005597 0.596956 -0.005424 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005424 0.598024 -0.005465 30 H 0.000000 -0.000010 0.000017 -0.000189 -0.005465 0.596642 Mulliken charges: 1 1 C -0.130207 2 C -0.129498 3 C -0.130081 4 C -0.180704 5 C 0.178006 6 C -0.194353 7 H 0.127782 8 C -0.206359 9 C -0.103579 10 C -0.103579 11 C -0.206359 12 C 0.178006 13 C -0.180704 14 C -0.130081 15 C -0.129498 16 C -0.130207 17 C -0.194353 18 H 0.127782 19 H 0.130496 20 H 0.129999 21 H 0.130342 22 H 0.128600 23 H 0.123136 24 H 0.126422 25 H 0.126422 26 H 0.123136 27 H 0.128600 28 H 0.130342 29 H 0.129999 30 H 0.130496 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000289 2 C 0.000501 3 C 0.000260 4 C -0.052104 5 C 0.178006 6 C -0.066572 8 C -0.083223 9 C 0.022842 10 C 0.022842 11 C -0.083223 12 C 0.178006 13 C -0.052104 14 C 0.000260 15 C 0.000501 16 C 0.000289 17 C -0.066572 Electronic spatial extent (au): = 7392.7085 Charge= -0.0000 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= -82.3184 YY= -80.5546 ZZ= -100.8017 XY= -0.1081 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5732 YY= 7.3369 ZZ= -12.9101 XY= -0.1081 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -620.6486 YYYY= -8496.8797 ZZZZ= -104.5982 XXXY= 31.4362 XXXZ= -0.0000 YYYX= 26.8926 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1531.3668 XXZZ= -140.2592 YYZZ= -1766.0826 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 13.9873 N-N= 8.669328989429D+02 E-N=-3.164128814017D+03 KE= 6.120021252369D+02 Symmetry AG KE= 2.991264590607D+02 Symmetry BG KE= 8.669491422222D+00 Symmetry AU KE= 8.329915779492D+00 Symmetry BU KE= 2.958762589745D+02 B after Tr= -0.002550 0.000000 -0.028986 Rot= 0.999999 -0.000000 0.001369 0.000000 Ang= 0.16 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,13,D17,0 H,14,B20,13,A19,12,D18,0 H,13,B21,12,A20,17,D19,0 H,11,B22,10,A21,9,D20,0 H,10,B23,9,A22,8,D21,0 H,9,B24,8,A23,5,D22,0 H,8,B25,5,A24,6,D23,0 H,4,B26,5,A25,6,D24,0 H,3,B27,4,A26,5,D25,0 H,2,B28,1,A27,6,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.39553392 B2=1.39864068 B3=1.39084615 B4=1.40999187 B5=1.39306267 B6=1.08773209 B7=1.46201244 B8=1.35414513 B9=1.44222358 B10=1.35414513 B11=1.46201244 B12=1.40999187 B13=1.39084615 B14=1.39864068 B15=1.39553392 B16=1.39306267 B17=1.08773209 B18=1.08688204 B19=1.08653268 B20=1.0869816 B21=1.08607602 B22=1.09067601 B23=1.08959417 B24=1.08959417 B25=1.09067601 B26=1.08607602 B27=1.0869816 B28=1.08653268 B29=1.08688204 A1=119.38766396 A2=120.50039552 A3=120.95542604 A4=120.09942443 A5=119.68990706 A6=118.83051665 A7=127.74315855 A8=123.75521723 A9=123.75521723 A10=127.74315855 A11=123.47531532 A12=120.95542604 A13=120.50039552 A14=119.38766396 A15=120.09942443 A16=119.68990706 A17=120.16393464 A18=120.25803471 A19=119.54648466 A20=119.88027797 A21=117.42313536 A22=116.20257073 A23=120.04221203 A24=114.83370609 A25=119.88027797 A26=119.54648466 A27=120.35430133 A28=120.16393464 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. D10=0. D11=180. D12=0. D13=0. D14=0. D15=180. D16=180. D17=180. D18=180. D19=180. D20=0. D21=0. D22=0. D23=0. D24=180. D25=180. D26=180. D27=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C16H14\BESSELMAN\22-Apr-202 4\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C16H14 (1E,3E)-1,4- diphenylbuta-1,3-diene\\0,1\C,0.0393928693,0.0000000044,-0.0043148404\ C,-0.0343634485,-0.0000000304,1.3892686452\C,1.1463221975,-0.000000046 6,2.1390533796\C,2.3846663602,-0.0000000282,1.5058419315\C,2.479906305 7,0.0000000069,0.0990702989\C,1.2798490311,0.0000000227,-0.6382644461\ H,1.3295724821,0.0000000498,-1.7248594396\C,3.7510904745,0.0000000276, -0.623128547\C,5.0007546078,0.0000000172,-0.1015457667\C,6.2021500156, 0.0000000396,-0.8994542333\C,7.4518141488,0.0000000293,-0.377871453\C, 8.7229983177,0.0000000499,-1.1000702989\C,8.8182382631,0.0000000851,-2 .5068419315\C,10.0565824259,0.0000001034,-3.1400533796\C,11.2372680719 ,0.0000000873,-2.3902686452\C,11.1635117541,0.0000000525,-0.9966851596 \C,9.9230555923,0.0000000341,-0.3627355539\H,9.8733321412,0.000000007, 0.7238594396\H,12.0730431114,0.0000000396,-0.4016513155\H,12.202564718 1,0.0000001017,-2.8890227499\H,10.1033161095,0.0000001305,-4.226029885 2\H,7.9152343712,0.0000000982,-3.1102862934\H,7.5424826635,0.000000002 5,0.7090293562\H,6.062048738,0.0000000662,-1.980003674\H,5.1408558854, -0.0000000093,0.979003674\H,3.6604219599,0.0000000544,-1.7100293562\H, 3.2876702522,-0.0000000413,2.1092862934\H,1.0995885138,-0.0000000737,3 .2250298852\H,-0.9996600947,-0.0000000449,1.8880227499\H,-0.8701384881 ,0.0000000172,-0.5993486845\\Version=ES64L-G16RevC.01\State=1-AG\HF=-6 18.1173825\RMSD=4.096e-09\RMSF=1.124e-05\Dipole=0.,0.,0.\Quadrupole=5. 3265976,-9.5983501,4.2717525,0.,-0.3977124,-0.0000003\PG=C02H [SGH(C16 H14)]\\@ The archive entry for this job was punched. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 5 minutes 29.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 59.4 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 08:33:23 2024. 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-1704971/133841/Gau-94537.chk" ----------------------------------------- C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0393928693,0.0000000044,-0.0043148404 C,0,-0.0343634485,-0.0000000304,1.3892686452 C,0,1.1463221975,-0.0000000466,2.1390533796 C,0,2.3846663602,-0.0000000282,1.5058419315 C,0,2.4799063057,0.0000000069,0.0990702989 C,0,1.2798490311,0.0000000227,-0.6382644461 H,0,1.3295724821,0.0000000498,-1.7248594396 C,0,3.7510904745,0.0000000276,-0.623128547 C,0,5.0007546078,0.0000000172,-0.1015457667 C,0,6.2021500156,0.0000000396,-0.8994542333 C,0,7.4518141488,0.0000000293,-0.377871453 C,0,8.7229983177,0.0000000499,-1.1000702989 C,0,8.8182382631,0.0000000851,-2.5068419315 C,0,10.0565824259,0.0000001034,-3.1400533796 C,0,11.2372680719,0.0000000873,-2.3902686452 C,0,11.1635117541,0.0000000525,-0.9966851596 C,0,9.9230555923,0.0000000341,-0.3627355539 H,0,9.8733321412,0.000000007,0.7238594396 H,0,12.0730431114,0.0000000396,-0.4016513155 H,0,12.2025647181,0.0000001017,-2.8890227499 H,0,10.1033161095,0.0000001305,-4.2260298852 H,0,7.9152343712,0.0000000982,-3.1102862934 H,0,7.5424826635,0.0000000025,0.7090293562 H,0,6.062048738,0.0000000662,-1.980003674 H,0,5.1408558854,-0.0000000093,0.979003674 H,0,3.6604219599,0.0000000544,-1.7100293562 H,0,3.2876702522,-0.0000000413,2.1092862934 H,0,1.0995885138,-0.0000000737,3.2250298852 H,0,-0.9996600947,-0.0000000449,1.8880227499 H,0,-0.8701384881,0.0000000172,-0.5993486845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3986 calculate D2E/DX2 analytically ! ! R5 R(2,29) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3908 calculate D2E/DX2 analytically ! ! R7 R(3,28) 1.087 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.41 calculate D2E/DX2 analytically ! ! R9 R(4,27) 1.0861 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4085 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.462 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3541 calculate D2E/DX2 analytically ! ! R14 R(8,26) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.4422 calculate D2E/DX2 analytically ! ! R16 R(9,25) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3541 calculate D2E/DX2 analytically ! ! R18 R(10,24) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.462 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.0907 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.41 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3908 calculate D2E/DX2 analytically ! ! R24 R(13,22) 1.0861 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3986 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.087 calculate D2E/DX2 analytically ! ! R27 R(15,16) 1.3955 calculate D2E/DX2 analytically ! ! R28 R(15,20) 1.0865 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3931 calculate D2E/DX2 analytically ! ! R30 R(16,19) 1.0869 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0994 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 120.1639 calculate D2E/DX2 analytically ! ! A3 A(6,1,30) 119.7366 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3877 calculate D2E/DX2 analytically ! ! A5 A(1,2,29) 120.3543 calculate D2E/DX2 analytically ! ! A6 A(3,2,29) 120.258 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5004 calculate D2E/DX2 analytically ! ! A8 A(2,3,28) 119.9531 calculate D2E/DX2 analytically ! ! A9 A(4,3,28) 119.5465 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.9554 calculate D2E/DX2 analytically ! ! A11 A(3,4,27) 119.1643 calculate D2E/DX2 analytically ! ! A12 A(5,4,27) 119.8803 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.6942 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 123.4753 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.8305 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3629 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.6899 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.9472 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 127.7432 calculate D2E/DX2 analytically ! ! A20 A(5,8,26) 114.8337 calculate D2E/DX2 analytically ! ! A21 A(9,8,26) 117.4231 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 123.7552 calculate D2E/DX2 analytically ! ! A23 A(8,9,25) 120.0422 calculate D2E/DX2 analytically ! ! A24 A(10,9,25) 116.2026 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 123.7552 calculate D2E/DX2 analytically ! ! A26 A(9,10,24) 116.2026 calculate D2E/DX2 analytically ! ! A27 A(11,10,24) 120.0422 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 127.7432 calculate D2E/DX2 analytically ! ! A29 A(10,11,23) 117.4231 calculate D2E/DX2 analytically ! ! A30 A(12,11,23) 114.8337 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 123.4753 calculate D2E/DX2 analytically ! ! A32 A(11,12,17) 118.8305 calculate D2E/DX2 analytically ! ! A33 A(13,12,17) 117.6942 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.9554 calculate D2E/DX2 analytically ! ! A35 A(12,13,22) 119.8803 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 119.1643 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.5004 calculate D2E/DX2 analytically ! ! A38 A(13,14,21) 119.5465 calculate D2E/DX2 analytically ! ! A39 A(15,14,21) 119.9531 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 119.3877 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 120.258 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 120.3543 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 120.0994 calculate D2E/DX2 analytically ! ! A44 A(15,16,19) 120.1639 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 119.7366 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.3629 calculate D2E/DX2 analytically ! ! A47 A(12,17,18) 118.9472 calculate D2E/DX2 analytically ! ! A48 A(16,17,18) 119.6899 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,29) 180.0 calculate D2E/DX2 analytically ! ! D3 D(30,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,29) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(30,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(30,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,28) 180.0 calculate D2E/DX2 analytically ! ! D11 D(29,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(29,2,3,28) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,27) 180.0 calculate D2E/DX2 analytically ! ! D15 D(28,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(28,3,4,27) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(27,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(27,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,26) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,26) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,25) 0.0 calculate D2E/DX2 analytically ! ! D31 D(26,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D32 D(26,8,9,25) 180.0 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,24) 0.0 calculate D2E/DX2 analytically ! ! D35 D(25,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D36 D(25,9,10,24) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D38 D(9,10,11,23) 0.0 calculate D2E/DX2 analytically ! ! D39 D(24,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D40 D(24,10,11,23) 180.0 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D42 D(10,11,12,17) 180.0 calculate D2E/DX2 analytically ! ! D43 D(23,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D44 D(23,11,12,17) 0.0 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,22) 0.0 calculate D2E/DX2 analytically ! ! D47 D(17,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D48 D(17,12,13,22) 180.0 calculate D2E/DX2 analytically ! ! D49 D(11,12,17,16) -180.0 calculate D2E/DX2 analytically ! ! D50 D(11,12,17,18) 0.0 calculate D2E/DX2 analytically ! ! D51 D(13,12,17,16) 0.0 calculate D2E/DX2 analytically ! ! D52 D(13,12,17,18) 180.0 calculate D2E/DX2 analytically ! ! D53 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D54 D(12,13,14,21) 180.0 calculate D2E/DX2 analytically ! ! D55 D(22,13,14,15) 180.0 calculate D2E/DX2 analytically ! ! D56 D(22,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,20) 180.0 calculate D2E/DX2 analytically ! ! D59 D(21,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D60 D(21,14,15,20) 0.0 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,19) 180.0 calculate D2E/DX2 analytically ! ! D63 D(20,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D64 D(20,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,12) 0.0 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D67 D(19,16,17,12) 180.0 calculate D2E/DX2 analytically ! ! D68 D(19,16,17,18) 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 0.039393 0.000000 -0.004315 2 6 0 -0.034363 -0.000000 1.389269 3 6 0 1.146322 -0.000000 2.139053 4 6 0 2.384666 -0.000000 1.505842 5 6 0 2.479906 0.000000 0.099070 6 6 0 1.279849 0.000000 -0.638264 7 1 0 1.329572 0.000000 -1.724859 8 6 0 3.751090 0.000000 -0.623129 9 6 0 5.000755 0.000000 -0.101546 10 6 0 6.202150 0.000000 -0.899454 11 6 0 7.451814 0.000000 -0.377871 12 6 0 8.722998 0.000000 -1.100070 13 6 0 8.818238 0.000000 -2.506842 14 6 0 10.056582 0.000000 -3.140053 15 6 0 11.237268 0.000000 -2.390269 16 6 0 11.163512 0.000000 -0.996685 17 6 0 9.923056 0.000000 -0.362736 18 1 0 9.873332 0.000000 0.723859 19 1 0 12.073043 0.000000 -0.401651 20 1 0 12.202565 0.000000 -2.889023 21 1 0 10.103316 0.000000 -4.226030 22 1 0 7.915234 0.000000 -3.110286 23 1 0 7.542483 0.000000 0.709029 24 1 0 6.062049 0.000000 -1.980004 25 1 0 5.140856 -0.000000 0.979004 26 1 0 3.660422 0.000000 -1.710029 27 1 0 3.287670 -0.000000 2.109286 28 1 0 1.099589 -0.000000 3.225030 29 1 0 -0.999660 -0.000000 1.888023 30 1 0 -0.870138 0.000000 -0.599349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395534 0.000000 3 C 2.412327 1.398641 0.000000 4 C 2.789423 2.421837 1.390846 0.000000 5 C 2.442702 2.825980 2.437207 1.409992 0.000000 6 C 1.393063 2.416205 2.780526 2.412014 1.408474 7 H 2.150543 3.399723 3.868256 3.398625 2.156383 8 C 3.762928 4.287121 3.796639 2.529749 1.462012 9 C 4.962314 5.251185 4.458355 3.070442 2.528818 10 C 6.227427 6.643219 5.898637 4.512054 3.853849 11 C 7.421828 7.691920 6.789266 5.405956 4.994731 12 C 8.752467 9.104295 8.240021 6.853118 6.357211 13 C 9.128569 9.672034 8.968982 7.582380 6.853118 14 C 10.496521 11.060829 10.356723 8.968982 8.240021 15 C 11.449244 11.888422 11.060829 9.672034 9.104295 16 C 11.168295 11.449244 10.496521 9.128569 8.752467 17 C 9.890159 10.110376 9.126335 7.766524 7.457462 18 H 9.860862 9.930015 8.841011 7.529383 7.419778 19 H 12.040208 12.239146 11.218218 9.874370 9.606196 20 H 12.500572 12.963263 12.145865 10.756671 10.171469 21 H 10.913543 11.588966 10.988268 9.614151 8.764866 22 H 8.466164 9.134665 8.565847 7.203876 6.312112 23 H 7.536924 7.607320 6.554070 5.219002 5.099189 24 H 6.338433 6.965503 6.413345 5.066977 4.141774 25 H 5.195367 5.191456 4.159569 2.806090 2.802666 26 H 4.002663 4.822560 4.597405 3.459679 2.160199 27 H 3.875386 3.399167 2.141555 1.086076 2.166437 28 H 3.398924 2.157746 1.086982 2.146400 3.417148 29 H 2.158836 1.086533 2.160615 3.405837 3.912510 30 H 1.086882 2.157109 3.400729 3.876285 3.422074 6 7 8 9 10 6 C 0.000000 7 H 1.087732 0.000000 8 C 2.471288 2.660368 0.000000 9 C 3.759416 4.014066 1.354145 0.000000 10 C 4.929226 4.941994 2.466586 1.442224 0.000000 11 C 6.177456 6.268670 3.708842 2.466586 1.354145 12 C 7.457462 7.419778 4.994731 3.853849 2.528818 13 C 7.766524 7.529383 5.405956 4.512054 3.070442 14 C 9.126335 8.841011 6.789266 5.898637 4.458355 15 C 10.110376 9.930015 7.691920 6.643219 5.251185 16 C 9.890159 9.860862 7.421828 6.227427 4.962314 17 C 8.647597 8.700766 6.177456 4.929226 3.759416 18 H 8.700766 8.887747 6.268670 4.941994 4.014066 19 H 10.795787 10.824650 8.324899 7.078653 5.891960 20 H 11.152203 10.935138 8.749954 7.722441 6.321658 21 H 9.525000 9.123291 7.302853 6.561060 5.126910 22 H 7.080906 6.729811 4.850366 4.188880 2.796862 23 H 6.405918 6.672636 4.018619 2.667848 2.093731 24 H 4.966860 4.739349 2.679858 2.157533 1.089594 25 H 4.186040 4.672982 2.120914 1.089594 2.157533 26 H 2.610710 2.330897 1.090676 2.093731 2.667848 27 H 3.402996 4.305209 2.771434 2.796862 4.188880 28 H 3.867498 4.955229 4.673199 5.126910 6.561060 29 H 3.402688 4.298633 5.373594 6.321658 7.722441 30 H 2.150340 2.470932 4.621290 5.891960 7.078653 11 12 13 14 15 11 C 0.000000 12 C 1.462012 0.000000 13 C 2.529749 1.409992 0.000000 14 C 3.796639 2.437207 1.390846 0.000000 15 C 4.287121 2.825980 2.421837 1.398641 0.000000 16 C 3.762928 2.442702 2.789423 2.412327 1.395534 17 C 2.471288 1.408474 2.412014 2.780526 2.416205 18 H 2.660368 2.156383 3.398625 3.868256 3.399723 19 H 4.621290 3.422074 3.876285 3.400729 2.157109 20 H 5.373594 3.912510 3.405837 2.160615 1.086533 21 H 4.673199 3.417148 2.146400 1.086982 2.157746 22 H 2.771434 2.166437 1.086076 2.141555 3.399167 23 H 1.090676 2.160199 3.459679 4.597405 4.822560 24 H 2.120914 2.802666 2.806090 4.159569 5.191456 25 H 2.679858 4.141774 5.066977 6.413345 6.965503 26 H 4.018619 5.099189 5.219002 6.554070 7.607320 27 H 4.850366 6.312112 7.203876 8.565847 9.134665 28 H 7.302853 8.764866 9.614151 10.988268 11.588966 29 H 8.749954 10.171469 10.756671 12.145865 12.963263 30 H 8.324899 9.606196 9.874370 11.218218 12.239146 16 17 18 19 20 16 C 0.000000 17 C 1.393063 0.000000 18 H 2.150543 1.087732 0.000000 19 H 1.086882 2.150340 2.470932 0.000000 20 H 2.158836 3.402688 4.298633 2.490741 0.000000 21 H 3.398924 3.867498 4.955229 4.301825 2.488862 22 H 3.875386 3.402996 4.305209 4.962265 4.293036 23 H 4.002663 2.610710 2.330897 4.664718 5.887473 24 H 5.195367 4.186040 4.672982 6.214761 6.207435 25 H 6.338433 4.966860 4.739349 7.068340 8.051668 26 H 7.536924 6.405918 6.672636 8.513756 8.623122 27 H 8.466164 7.080906 6.729811 9.137154 10.220491 28 H 10.913543 9.525000 9.123291 11.557228 12.675083 29 H 12.500572 11.152203 10.935138 13.271706 14.039904 30 H 12.040208 10.795787 10.824650 12.944691 13.271706 21 22 23 24 25 21 H 0.000000 22 H 2.456132 0.000000 23 H 5.559917 3.837462 0.000000 24 H 4.623470 2.170676 3.069623 0.000000 25 H 7.191550 4.941606 2.416753 3.099084 0.000000 26 H 6.916729 4.479302 4.574084 2.416753 3.069623 27 H 9.305335 6.975549 4.479302 4.941606 2.170676 28 H 11.686976 9.305335 6.916729 7.191550 4.623470 29 H 12.675083 10.220491 8.623122 8.051668 6.207435 30 H 11.557228 9.137154 8.513756 7.068340 6.214761 26 27 28 29 30 26 H 0.000000 27 H 3.837462 0.000000 28 H 5.559917 2.456132 0.000000 29 H 5.887473 4.293036 2.488862 0.000000 30 H 4.664718 4.962265 4.301825 2.490741 0.000000 Stoichiometry C16H14 Framework group C2H[SGH(C16H14)] Deg. of freedom 29 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961878 5.500681 -0.000000 2 6 0 -0.365006 5.932994 -0.000000 3 6 0 -1.395100 4.986895 -0.000000 4 6 0 -1.104365 3.626775 -0.000000 5 6 0 0.229691 3.170296 -0.000000 6 6 0 1.252779 4.138331 -0.000000 7 1 0 2.289384 3.808770 -0.000000 8 6 0 0.597866 1.755401 -0.000000 9 6 0 -0.229691 0.683553 -0.000000 10 6 0 0.229691 -0.683553 0.000000 11 6 0 -0.597866 -1.755401 -0.000000 12 6 0 -0.229691 -3.170296 0.000000 13 6 0 1.104365 -3.626775 0.000000 14 6 0 1.395100 -4.986895 0.000000 15 6 0 0.365006 -5.932994 0.000000 16 6 0 -0.961878 -5.500681 0.000000 17 6 0 -1.252779 -4.138331 -0.000000 18 1 0 -2.289384 -3.808770 -0.000000 19 1 0 -1.772249 -6.224981 0.000000 20 1 0 0.596622 -6.994553 0.000000 21 1 0 2.431883 -5.313407 0.000000 22 1 0 1.921168 -2.910959 0.000000 23 1 0 -1.671142 -1.561360 0.000000 24 1 0 1.309641 -0.828204 0.000000 25 1 0 -1.309641 0.828204 -0.000000 26 1 0 1.671142 1.561360 0.000000 27 1 0 -1.921168 2.910959 -0.000000 28 1 0 -2.431883 5.313407 -0.000000 29 1 0 -0.596622 6.994553 -0.000000 30 1 0 1.772249 6.224981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5785712 0.1440888 0.1364634 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of AG symmetry. There are 32 symmetry adapted cartesian basis functions of BG symmetry. There are 32 symmetry adapted cartesian basis functions of AU symmetry. There are 102 symmetry adapted cartesian basis functions of BU symmetry. There are 102 symmetry adapted basis functions of AG symmetry. There are 32 symmetry adapted basis functions of BG symmetry. There are 32 symmetry adapted basis functions of AU symmetry. There are 102 symmetry adapted basis functions of BU symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 866.9328989429 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 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= 268 RedAO= T EigKep= 4.46D-04 NBF= 102 32 32 102 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 102 32 32 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133841/Gau-94537.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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BU) (BG) (AG) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) 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) = -618.117382549 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 268 NBasis= 268 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 268 NOA= 55 NOB= 55 NVA= 213 NVB= 213 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 2.44D-14 2.08D-09 XBig12= 8.77D+02 2.68D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.44D-14 2.08D-09 XBig12= 8.34D+01 2.23D+00. 48 vectors produced by pass 2 Test12= 2.44D-14 2.08D-09 XBig12= 3.35D+00 3.41D-01. 48 vectors produced by pass 3 Test12= 2.44D-14 2.08D-09 XBig12= 6.10D-02 5.00D-02. 48 vectors produced by pass 4 Test12= 2.44D-14 2.08D-09 XBig12= 3.68D-04 1.69D-03. 48 vectors produced by pass 5 Test12= 2.44D-14 2.08D-09 XBig12= 1.03D-06 1.13D-04. 26 vectors produced by pass 6 Test12= 2.44D-14 2.08D-09 XBig12= 1.44D-09 3.23D-06. 3 vectors produced by pass 7 Test12= 2.44D-14 2.08D-09 XBig12= 1.72D-12 9.93D-08. 2 vectors produced by pass 8 Test12= 2.44D-14 2.08D-09 XBig12= 2.57D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 319 with 48 vectors. Isotropic polarizability for W= 0.000000 221.17 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 (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (BG) (AU) (BG) Virtual (AU) (BG) (AU) (BG) (AU) (BU) (BU) (BG) (AG) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AG) (AU) (BU) (AU) (BG) (BG) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BG) (AU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19875 -10.19875 -10.19275 -10.19257 -10.19199 Alpha occ. eigenvalues -- -10.19178 -10.19013 -10.19013 -10.18969 -10.18969 Alpha occ. eigenvalues -- -10.18919 -10.18919 -10.18902 -10.18902 -10.18880 Alpha occ. eigenvalues -- -10.18880 -0.85667 -0.85480 -0.81208 -0.77925 Alpha occ. eigenvalues -- -0.74676 -0.74368 -0.74251 -0.70257 -0.63669 Alpha occ. eigenvalues -- -0.61144 -0.60379 -0.59419 -0.56174 -0.55044 Alpha occ. eigenvalues -- -0.52001 -0.50578 -0.47420 -0.46782 -0.45231 Alpha occ. eigenvalues -- -0.45039 -0.42847 -0.42792 -0.41869 -0.41638 Alpha occ. eigenvalues -- -0.40028 -0.38371 -0.37415 -0.36992 -0.36118 Alpha occ. eigenvalues -- -0.35051 -0.34034 -0.33774 -0.33548 -0.32661 Alpha occ. eigenvalues -- -0.28671 -0.25001 -0.24984 -0.24679 -0.19226 Alpha virt. eigenvalues -- -0.05974 -0.00314 0.00185 0.00392 0.05215 Alpha virt. eigenvalues -- 0.09021 0.09476 0.09561 0.09639 0.12368 Alpha virt. eigenvalues -- 0.13885 0.13943 0.15490 0.16336 0.17035 Alpha virt. eigenvalues -- 0.17043 0.17594 0.17710 0.18832 0.19232 Alpha virt. eigenvalues -- 0.22894 0.23035 0.25004 0.27356 0.29957 Alpha virt. eigenvalues -- 0.30010 0.30608 0.30816 0.32793 0.33466 Alpha virt. eigenvalues -- 0.35767 0.36840 0.39875 0.43760 0.44371 Alpha virt. eigenvalues -- 0.46048 0.50361 0.51095 0.52022 0.54231 Alpha virt. eigenvalues -- 0.54615 0.55026 0.55282 0.55603 0.56823 Alpha virt. eigenvalues -- 0.56946 0.56987 0.57890 0.58011 0.58447 Alpha virt. eigenvalues -- 0.59259 0.59524 0.59799 0.60204 0.60668 Alpha virt. eigenvalues -- 0.61613 0.61623 0.61939 0.62288 0.62330 Alpha virt. eigenvalues -- 0.62682 0.65085 0.65350 0.65731 0.65955 Alpha virt. eigenvalues -- 0.68418 0.69615 0.72551 0.75575 0.78253 Alpha virt. eigenvalues -- 0.78548 0.81095 0.82181 0.82993 0.83420 Alpha virt. eigenvalues -- 0.83933 0.83947 0.85074 0.85411 0.86024 Alpha virt. eigenvalues -- 0.88195 0.89612 0.91085 0.91200 0.92201 Alpha virt. eigenvalues -- 0.93146 0.94133 0.94233 0.95507 0.96837 Alpha virt. eigenvalues -- 0.97756 1.01113 1.01691 1.02870 1.03882 Alpha virt. eigenvalues -- 1.06715 1.07999 1.10704 1.13992 1.15181 Alpha virt. eigenvalues -- 1.16191 1.16408 1.18392 1.19810 1.20183 Alpha virt. eigenvalues -- 1.25319 1.25551 1.25801 1.27354 1.30331 Alpha virt. eigenvalues -- 1.30723 1.36434 1.37329 1.42401 1.43133 Alpha virt. eigenvalues -- 1.43625 1.43823 1.45088 1.46238 1.46479 Alpha virt. eigenvalues -- 1.47200 1.48413 1.49339 1.49376 1.51242 Alpha virt. eigenvalues -- 1.51452 1.53388 1.60330 1.60644 1.65699 Alpha virt. eigenvalues -- 1.75252 1.78818 1.78852 1.80905 1.81634 Alpha virt. eigenvalues -- 1.82282 1.86331 1.87052 1.89951 1.90067 Alpha virt. eigenvalues -- 1.90588 1.92202 1.93277 1.95439 1.97838 Alpha virt. eigenvalues -- 1.97991 1.99978 2.03949 2.04349 2.05064 Alpha virt. eigenvalues -- 2.05225 2.12834 2.13084 2.13987 2.14373 Alpha virt. eigenvalues -- 2.14941 2.16379 2.17087 2.18338 2.23172 Alpha virt. eigenvalues -- 2.24173 2.25901 2.27131 2.28524 2.30002 Alpha virt. eigenvalues -- 2.31253 2.31361 2.32634 2.37260 2.41604 Alpha virt. eigenvalues -- 2.45515 2.50815 2.51360 2.53022 2.55951 Alpha virt. eigenvalues -- 2.59075 2.59359 2.64420 2.66041 2.66088 Alpha virt. eigenvalues -- 2.67517 2.71506 2.72440 2.74872 2.75567 Alpha virt. eigenvalues -- 2.75984 2.76961 2.81613 2.87335 2.95068 Alpha virt. eigenvalues -- 2.95522 2.98117 3.05643 3.17342 3.22780 Alpha virt. eigenvalues -- 3.42132 3.42427 4.07801 4.08169 4.09783 Alpha virt. eigenvalues -- 4.10170 4.11761 4.11855 4.13516 4.19213 Alpha virt. eigenvalues -- 4.23037 4.32881 4.33078 4.34953 4.42720 Alpha virt. eigenvalues -- 4.49592 4.71312 4.72838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873945 0.547183 -0.024871 -0.043072 -0.010961 0.508820 2 C 0.547183 4.862081 0.542108 -0.036354 -0.033698 -0.034973 3 C -0.024871 0.542108 4.870881 0.520235 -0.009608 -0.046724 4 C -0.043072 -0.036354 0.520235 5.025316 0.524158 -0.062552 5 C -0.010961 -0.033698 -0.009608 0.524158 4.590251 0.508089 6 C 0.508820 -0.034973 -0.046724 -0.062552 0.508089 5.040270 7 H -0.046434 0.004814 0.000323 0.006230 -0.044535 0.353506 8 C 0.006374 0.000464 0.007390 -0.065801 0.390377 -0.042380 9 C -0.000297 0.000020 0.000106 -0.014861 -0.011998 0.007338 10 C 0.000002 0.000000 -0.000006 0.000428 0.003827 -0.000209 11 C 0.000000 -0.000000 0.000000 0.000001 -0.000218 0.000002 12 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 13 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000003 0.000004 -0.000000 24 H -0.000000 0.000000 0.000000 0.000004 0.000298 -0.000006 25 H 0.000006 -0.000006 0.000114 0.003399 -0.011426 0.000090 26 H 0.000332 -0.000007 -0.000152 0.006359 -0.042683 -0.010352 27 H 0.000244 0.004876 -0.048800 0.350635 -0.037020 0.006530 28 H 0.004565 -0.042946 0.357369 -0.038969 0.003175 0.000875 29 H -0.042879 0.358924 -0.042893 0.004735 0.000671 0.004662 30 H 0.357251 -0.042989 0.004608 0.000814 0.003292 -0.038631 7 8 9 10 11 12 1 C -0.046434 0.006374 -0.000297 0.000002 0.000000 0.000000 2 C 0.004814 0.000464 0.000020 0.000000 -0.000000 -0.000000 3 C 0.000323 0.007390 0.000106 -0.000006 0.000000 0.000000 4 C 0.006230 -0.065801 -0.014861 0.000428 0.000001 0.000000 5 C -0.044535 0.390377 -0.011998 0.003827 -0.000218 -0.000000 6 C 0.353506 -0.042380 0.007338 -0.000209 0.000002 0.000000 7 H 0.606723 -0.010438 0.000233 -0.000007 0.000000 -0.000000 8 C -0.010438 5.085211 0.551135 -0.003032 0.001680 -0.000218 9 C 0.000233 0.551135 4.920557 0.413646 -0.003032 0.003827 10 C -0.000007 -0.003032 0.413646 4.920557 0.551135 -0.011998 11 C 0.000000 0.001680 -0.003032 0.551135 5.085211 0.390377 12 C -0.000000 -0.000218 0.003827 -0.011998 0.390377 4.590251 13 C -0.000000 0.000001 0.000428 -0.014861 -0.065801 0.524158 14 C 0.000000 0.000000 -0.000006 0.000106 0.007390 -0.009608 15 C -0.000000 -0.000000 0.000000 0.000020 0.000464 -0.033698 16 C -0.000000 0.000000 0.000002 -0.000297 0.006374 -0.010961 17 C 0.000000 0.000002 -0.000209 0.007338 -0.042380 0.508089 18 H 0.000000 0.000000 -0.000007 0.000233 -0.010438 -0.044535 19 H 0.000000 0.000000 -0.000000 0.000002 -0.000170 0.003292 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000005 0.000671 21 H -0.000000 0.000000 -0.000000 0.000004 -0.000187 0.003175 22 H 0.000000 -0.000014 0.000090 0.005351 -0.014779 -0.037020 23 H 0.000000 0.000470 -0.008688 -0.062831 0.354894 -0.042683 24 H 0.000003 -0.005559 -0.054953 0.357723 -0.049067 -0.011426 25 H 0.000006 -0.049067 0.357723 -0.054953 -0.005559 0.000298 26 H 0.007795 0.354894 -0.062831 -0.008688 0.000470 0.000004 27 H -0.000173 -0.014779 0.005351 0.000090 -0.000014 -0.000000 28 H 0.000018 -0.000187 0.000004 -0.000000 0.000000 0.000000 29 H -0.000180 0.000005 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.005667 -0.000170 0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 3 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 6 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C 0.000001 0.000000 -0.000000 0.000000 0.000002 0.000000 9 C 0.000428 -0.000006 0.000000 0.000002 -0.000209 -0.000007 10 C -0.014861 0.000106 0.000020 -0.000297 0.007338 0.000233 11 C -0.065801 0.007390 0.000464 0.006374 -0.042380 -0.010438 12 C 0.524158 -0.009608 -0.033698 -0.010961 0.508089 -0.044535 13 C 5.025316 0.520235 -0.036354 -0.043072 -0.062552 0.006230 14 C 0.520235 4.870881 0.542108 -0.024871 -0.046724 0.000323 15 C -0.036354 0.542108 4.862081 0.547183 -0.034973 0.004814 16 C -0.043072 -0.024871 0.547183 4.873945 0.508820 -0.046434 17 C -0.062552 -0.046724 -0.034973 0.508820 5.040270 0.353506 18 H 0.006230 0.000323 0.004814 -0.046434 0.353506 0.606723 19 H 0.000814 0.004608 -0.042989 0.357251 -0.038631 -0.005667 20 H 0.004735 -0.042893 0.358924 -0.042879 0.004662 -0.000180 21 H -0.038969 0.357369 -0.042946 0.004565 0.000875 0.000018 22 H 0.350635 -0.048800 0.004876 0.000244 0.006530 -0.000173 23 H 0.006359 -0.000152 -0.000007 0.000332 -0.010352 0.007795 24 H 0.003399 0.000114 -0.000006 0.000006 0.000090 0.000006 25 H 0.000004 0.000000 0.000000 -0.000000 -0.000006 0.000003 26 H -0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 2 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000003 0.000004 5 C -0.000000 0.000000 0.000000 -0.000000 0.000004 0.000298 6 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000006 7 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000003 8 C 0.000000 -0.000000 0.000000 -0.000014 0.000470 -0.005559 9 C -0.000000 -0.000000 -0.000000 0.000090 -0.008688 -0.054953 10 C 0.000002 -0.000000 0.000004 0.005351 -0.062831 0.357723 11 C -0.000170 0.000005 -0.000187 -0.014779 0.354894 -0.049067 12 C 0.003292 0.000671 0.003175 -0.037020 -0.042683 -0.011426 13 C 0.000814 0.004735 -0.038969 0.350635 0.006359 0.003399 14 C 0.004608 -0.042893 0.357369 -0.048800 -0.000152 0.000114 15 C -0.042989 0.358924 -0.042946 0.004876 -0.000007 -0.000006 16 C 0.357251 -0.042879 0.004565 0.000244 0.000332 0.000006 17 C -0.038631 0.004662 0.000875 0.006530 -0.010352 0.000090 18 H -0.005667 -0.000180 0.000018 -0.000173 0.007795 0.000006 19 H 0.596642 -0.005465 -0.000189 0.000017 -0.000010 0.000000 20 H -0.005465 0.598024 -0.005424 -0.000179 -0.000000 -0.000000 21 H -0.000189 -0.005424 0.596956 -0.005597 0.000003 0.000005 22 H 0.000017 -0.000179 -0.005597 0.605610 -0.000053 0.004658 23 H -0.000010 -0.000000 0.000003 -0.000053 0.619657 0.006262 24 H 0.000000 -0.000000 0.000005 0.004658 0.006262 0.610823 25 H -0.000000 0.000000 0.000000 0.000004 0.005846 0.005352 26 H 0.000000 0.000000 0.000000 0.000002 0.000018 0.005846 27 H 0.000000 0.000000 0.000000 -0.000000 0.000002 0.000004 28 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000006 0.000332 0.000244 0.004565 -0.042879 0.357251 2 C -0.000006 -0.000007 0.004876 -0.042946 0.358924 -0.042989 3 C 0.000114 -0.000152 -0.048800 0.357369 -0.042893 0.004608 4 C 0.003399 0.006359 0.350635 -0.038969 0.004735 0.000814 5 C -0.011426 -0.042683 -0.037020 0.003175 0.000671 0.003292 6 C 0.000090 -0.010352 0.006530 0.000875 0.004662 -0.038631 7 H 0.000006 0.007795 -0.000173 0.000018 -0.000180 -0.005667 8 C -0.049067 0.354894 -0.014779 -0.000187 0.000005 -0.000170 9 C 0.357723 -0.062831 0.005351 0.000004 -0.000000 0.000002 10 C -0.054953 -0.008688 0.000090 -0.000000 -0.000000 -0.000000 11 C -0.005559 0.000470 -0.000014 0.000000 -0.000000 0.000000 12 C 0.000298 0.000004 -0.000000 0.000000 0.000000 -0.000000 13 C 0.000004 -0.000003 0.000000 -0.000000 0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C -0.000006 -0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000003 0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 22 H 0.000004 0.000002 -0.000000 0.000000 0.000000 0.000000 23 H 0.005846 0.000018 0.000002 0.000000 0.000000 0.000000 24 H 0.005352 0.005846 0.000004 0.000000 0.000000 -0.000000 25 H 0.610823 0.006262 0.004658 0.000005 -0.000000 0.000000 26 H 0.006262 0.619657 -0.000053 0.000003 -0.000000 -0.000010 27 H 0.004658 -0.000053 0.605610 -0.005597 -0.000179 0.000017 28 H 0.000005 0.000003 -0.005597 0.596956 -0.005424 -0.000189 29 H -0.000000 -0.000000 -0.000179 -0.005424 0.598024 -0.005465 30 H 0.000000 -0.000010 0.000017 -0.000189 -0.005465 0.596642 Mulliken charges: 1 1 C -0.130207 2 C -0.129498 3 C -0.130081 4 C -0.180704 5 C 0.178005 6 C -0.194354 7 H 0.127782 8 C -0.206358 9 C -0.103580 10 C -0.103580 11 C -0.206358 12 C 0.178005 13 C -0.180704 14 C -0.130081 15 C -0.129498 16 C -0.130207 17 C -0.194354 18 H 0.127782 19 H 0.130496 20 H 0.129999 21 H 0.130342 22 H 0.128600 23 H 0.123136 24 H 0.126422 25 H 0.126422 26 H 0.123136 27 H 0.128600 28 H 0.130342 29 H 0.129999 30 H 0.130496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000289 2 C 0.000501 3 C 0.000261 4 C -0.052104 5 C 0.178005 6 C -0.066572 8 C -0.083223 9 C 0.022842 10 C 0.022842 11 C -0.083223 12 C 0.178005 13 C -0.052104 14 C 0.000261 15 C 0.000501 16 C 0.000289 17 C -0.066572 APT charges: 1 1 C 0.036986 2 C -0.095788 3 C -0.007835 4 C -0.106509 5 C 0.148298 6 C -0.099414 7 H 0.025846 8 C 0.028475 9 C 0.011551 10 C 0.011551 11 C 0.028475 12 C 0.148298 13 C -0.106509 14 C -0.007835 15 C -0.095788 16 C 0.036986 17 C -0.099414 18 H 0.025846 19 H 0.001834 20 H 0.008142 21 H 0.006235 22 H 0.032436 23 H 0.001023 24 H 0.008718 25 H 0.008718 26 H 0.001023 27 H 0.032436 28 H 0.006235 29 H 0.008142 30 H 0.001834 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038820 2 C -0.087646 3 C -0.001600 4 C -0.074072 5 C 0.148298 6 C -0.073568 8 C 0.029499 9 C 0.020269 10 C 0.020269 11 C 0.029499 12 C 0.148298 13 C -0.074072 14 C -0.001600 15 C -0.087646 16 C 0.038820 17 C -0.073568 Electronic spatial extent (au): = 7392.7084 Charge= 0.0000 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= -82.3184 YY= -80.5545 ZZ= -100.8017 XY= -0.1081 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5731 YY= 7.3370 ZZ= -12.9101 XY= -0.1081 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -620.6486 YYYY= -8496.8762 ZZZZ= -104.5982 XXXY= 31.4362 XXXZ= -0.0000 YYYX= 26.8919 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1531.3667 XXZZ= -140.2592 YYZZ= -1766.0825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.9873 N-N= 8.669328989429D+02 E-N=-3.164128817643D+03 KE= 6.120021257060D+02 Symmetry AG KE= 2.991264592408D+02 Symmetry BG KE= 8.669491472065D+00 Symmetry AU KE= 8.329915869498D+00 Symmetry BU KE= 2.958762591236D+02 Exact polarizability: 165.324 10.754 445.330 0.000 0.000 52.851 Approx polarizability: 296.293 40.858 627.735 0.000 -0.000 82.218 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 --- -1.7517 -0.0009 -0.0009 -0.0005 1.8408 2.4206 Low frequencies --- 20.9563 37.9992 47.9153 Diagonal vibrational polarizability: 0.8086188 8.8789140 11.6801331 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 AU AU BU Frequencies -- 20.9563 37.9992 47.9153 Red. masses -- 3.5964 5.2220 4.7293 Frc consts -- 0.0009 0.0044 0.0064 IR Inten -- 0.0010 0.2004 0.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.19 -0.00 0.00 -0.12 -0.14 0.08 -0.00 2 6 0.00 0.00 0.03 -0.00 -0.00 -0.22 -0.17 -0.03 -0.00 3 6 0.00 0.00 -0.15 -0.00 -0.00 -0.17 -0.09 -0.12 0.00 4 6 -0.00 0.00 -0.17 0.00 -0.00 -0.02 0.02 -0.09 0.00 5 6 -0.00 0.00 -0.01 0.00 0.00 0.08 0.06 0.02 0.00 6 6 -0.00 -0.00 0.16 -0.00 0.00 0.03 -0.02 0.10 0.00 7 1 -0.00 -0.00 0.29 0.00 0.00 0.11 0.00 0.19 0.00 8 6 -0.00 0.00 -0.01 0.00 0.00 0.19 0.16 0.04 0.00 9 6 -0.00 -0.00 -0.03 0.00 0.00 0.24 0.20 0.01 -0.00 10 6 -0.00 0.00 -0.03 0.00 0.00 0.24 0.20 0.01 0.00 11 6 0.00 -0.00 -0.01 0.00 0.00 0.19 0.16 0.04 -0.00 12 6 0.00 -0.00 -0.01 0.00 0.00 0.08 0.06 0.02 -0.00 13 6 0.00 -0.00 -0.17 0.00 -0.00 -0.02 0.02 -0.09 -0.00 14 6 0.00 -0.00 -0.15 -0.00 -0.00 -0.17 -0.09 -0.12 0.00 15 6 0.00 -0.00 0.03 -0.00 -0.00 -0.22 -0.17 -0.03 0.00 16 6 0.00 -0.00 0.19 -0.00 0.00 -0.12 -0.14 0.08 0.00 17 6 0.00 -0.00 0.16 -0.00 0.00 0.03 -0.02 0.10 -0.00 18 1 0.00 -0.00 0.29 0.00 0.00 0.11 0.00 0.19 -0.00 19 1 0.00 -0.00 0.33 -0.00 0.00 -0.15 -0.20 0.14 0.00 20 1 0.00 -0.00 0.04 -0.00 -0.00 -0.34 -0.26 -0.05 0.00 21 1 0.00 -0.00 -0.29 -0.00 -0.00 -0.25 -0.12 -0.20 -0.00 22 1 0.00 -0.00 -0.33 0.00 -0.00 0.01 0.08 -0.16 -0.00 23 1 0.00 -0.00 0.01 0.00 0.00 0.21 0.17 0.10 -0.00 24 1 -0.00 0.00 -0.03 0.00 -0.00 0.23 0.20 -0.02 0.00 25 1 -0.00 -0.00 -0.03 0.00 -0.00 0.23 0.20 -0.02 -0.00 26 1 -0.00 -0.00 0.01 0.00 0.00 0.21 0.17 0.10 0.00 27 1 -0.00 0.00 -0.33 0.00 -0.00 0.01 0.08 -0.16 0.00 28 1 0.00 0.00 -0.29 -0.00 -0.00 -0.25 -0.12 -0.20 0.00 29 1 0.00 0.00 0.04 -0.00 -0.00 -0.34 -0.26 -0.05 -0.00 30 1 0.00 -0.00 0.33 -0.00 0.00 -0.15 -0.20 0.14 -0.00 4 5 6 BG AG AU Frequencies -- 52.3342 137.2417 165.3835 Red. masses -- 2.9888 5.0271 4.0974 Frc consts -- 0.0048 0.0558 0.0660 IR Inten -- 0.0000 0.0000 0.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.10 0.05 0.02 -0.00 -0.00 -0.00 0.01 2 6 0.00 0.00 -0.11 0.09 0.13 0.00 -0.00 -0.00 0.13 3 6 0.00 0.00 0.01 0.01 0.21 0.00 -0.00 -0.00 0.02 4 6 -0.00 0.00 0.13 -0.11 0.18 -0.00 0.00 -0.00 -0.13 5 6 -0.00 -0.00 0.12 -0.14 0.07 -0.00 0.00 -0.00 -0.14 6 6 0.00 -0.00 0.02 -0.07 -0.00 -0.00 0.00 -0.00 -0.13 7 1 -0.00 -0.00 0.02 -0.10 -0.09 -0.00 0.00 0.00 -0.19 8 6 -0.00 -0.00 0.19 -0.16 0.06 0.00 0.00 -0.00 -0.04 9 6 -0.00 -0.00 -0.04 -0.07 -0.01 -0.00 0.00 -0.00 0.26 10 6 -0.00 -0.00 0.04 0.07 0.01 0.00 -0.00 0.00 0.26 11 6 -0.00 -0.00 -0.19 0.16 -0.06 0.00 -0.00 0.00 -0.04 12 6 -0.00 -0.00 -0.12 0.14 -0.07 -0.00 -0.00 0.00 -0.14 13 6 -0.00 0.00 -0.13 0.11 -0.18 0.00 -0.00 0.00 -0.13 14 6 0.00 0.00 -0.01 -0.01 -0.21 0.00 -0.00 0.00 0.02 15 6 0.00 0.00 0.11 -0.09 -0.13 0.00 0.00 0.00 0.13 16 6 0.00 -0.00 0.10 -0.05 -0.02 -0.00 -0.00 0.00 0.01 17 6 0.00 -0.00 -0.02 0.07 0.00 -0.00 -0.00 0.00 -0.13 18 1 -0.00 -0.00 -0.02 0.10 0.09 -0.00 -0.00 0.00 -0.19 19 1 0.00 -0.00 0.18 -0.11 0.05 -0.00 0.00 0.00 0.06 20 1 0.00 0.00 0.20 -0.17 -0.15 0.00 0.00 0.00 0.29 21 1 0.00 0.00 -0.02 -0.04 -0.30 0.00 -0.00 0.00 0.06 22 1 -0.00 0.00 -0.24 0.17 -0.24 0.00 -0.00 0.00 -0.21 23 1 -0.00 -0.00 -0.42 0.15 -0.10 0.00 -0.00 0.00 -0.18 24 1 -0.00 0.00 0.32 0.09 0.11 0.00 -0.00 -0.00 0.40 25 1 -0.00 0.00 -0.32 -0.09 -0.11 -0.00 0.00 0.00 0.40 26 1 -0.00 -0.00 0.42 -0.15 0.10 0.00 0.00 -0.00 -0.18 27 1 -0.00 0.00 0.24 -0.17 0.24 0.00 0.00 -0.00 -0.21 28 1 0.00 0.00 0.02 0.04 0.30 0.00 -0.00 -0.00 0.06 29 1 0.00 0.00 -0.20 0.17 0.15 0.00 -0.00 -0.00 0.29 30 1 0.00 -0.00 -0.18 0.11 -0.05 -0.00 -0.00 0.00 0.06 7 8 9 BG AG BU Frequencies -- 166.2942 226.7426 303.0387 Red. masses -- 2.1240 5.6660 4.5679 Frc consts -- 0.0346 0.1716 0.2472 IR Inten -- 0.0000 0.0000 2.1777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.05 0.22 -0.00 0.02 -0.05 0.00 2 6 0.00 -0.00 0.09 -0.07 0.16 -0.00 0.06 0.05 0.00 3 6 0.00 -0.00 0.03 0.00 0.08 -0.00 -0.01 0.11 -0.00 4 6 0.00 -0.00 -0.06 0.10 0.09 -0.00 -0.13 0.07 0.00 5 6 0.00 -0.00 -0.09 0.11 0.12 0.00 -0.15 -0.02 -0.00 6 6 0.00 -0.00 -0.08 0.04 0.22 -0.00 -0.11 -0.07 -0.00 7 1 0.00 -0.00 -0.11 0.08 0.32 0.00 -0.13 -0.14 0.00 8 6 0.00 -0.00 0.02 0.10 0.07 0.00 0.05 0.02 -0.00 9 6 -0.00 0.00 -0.15 0.08 0.05 0.00 0.25 -0.12 -0.00 10 6 -0.00 0.00 0.15 -0.08 -0.05 0.00 0.25 -0.12 0.00 11 6 -0.00 0.00 -0.02 -0.10 -0.07 -0.00 0.05 0.02 0.00 12 6 0.00 0.00 0.09 -0.11 -0.12 0.00 -0.15 -0.02 0.00 13 6 0.00 0.00 0.06 -0.10 -0.09 -0.00 -0.13 0.07 -0.00 14 6 0.00 0.00 -0.03 -0.00 -0.08 -0.00 -0.01 0.11 0.00 15 6 0.00 0.00 -0.09 0.07 -0.16 -0.00 0.06 0.05 0.00 16 6 0.00 0.00 -0.01 0.05 -0.22 -0.00 0.02 -0.05 -0.00 17 6 0.00 0.00 0.08 -0.04 -0.22 0.00 -0.11 -0.07 -0.00 18 1 0.00 0.00 0.11 -0.08 -0.32 0.00 -0.13 -0.14 -0.00 19 1 -0.00 0.00 -0.04 0.09 -0.26 -0.00 0.09 -0.13 -0.00 20 1 0.00 0.00 -0.20 0.14 -0.14 -0.00 0.13 0.07 0.00 21 1 0.00 0.00 -0.09 0.03 0.01 -0.00 0.02 0.20 0.00 22 1 0.00 0.00 0.05 -0.13 -0.06 -0.00 -0.19 0.14 -0.00 23 1 -0.00 -0.00 -0.34 -0.11 -0.07 -0.00 0.09 0.22 0.00 24 1 -0.00 0.00 0.52 -0.09 -0.13 0.00 0.23 -0.22 0.00 25 1 -0.00 0.00 -0.52 0.09 0.13 0.00 0.23 -0.22 -0.00 26 1 -0.00 -0.00 0.34 0.11 0.07 -0.00 0.09 0.22 0.00 27 1 0.00 -0.00 -0.05 0.13 0.06 -0.00 -0.19 0.14 0.00 28 1 -0.00 -0.00 0.09 -0.03 -0.01 -0.00 0.02 0.20 0.00 29 1 0.00 -0.00 0.20 -0.14 0.14 0.00 0.13 0.07 0.00 30 1 0.00 -0.00 0.04 -0.09 0.26 -0.00 0.09 -0.13 0.00 10 11 12 AU BG AU Frequencies -- 308.1553 323.3059 413.6805 Red. masses -- 2.4789 4.2535 2.9637 Frc consts -- 0.1387 0.2620 0.2988 IR Inten -- 0.0994 0.0000 0.0377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 0.00 -0.00 -0.07 -0.00 -0.00 -0.15 2 6 -0.00 -0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.01 3 6 0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.00 0.00 0.15 4 6 0.00 -0.00 -0.09 -0.00 0.00 -0.14 -0.00 0.00 -0.14 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.08 -0.00 -0.00 -0.12 -0.00 -0.00 0.15 7 1 0.00 0.00 -0.12 -0.00 -0.00 -0.19 -0.00 -0.00 0.32 8 6 -0.00 -0.00 0.19 0.00 0.00 0.23 0.00 -0.00 -0.01 9 6 -0.00 0.00 -0.07 0.00 -0.00 0.19 0.00 0.00 0.00 10 6 -0.00 0.00 -0.07 0.00 -0.00 -0.19 -0.00 -0.00 0.00 11 6 0.00 -0.00 0.19 0.00 0.00 -0.23 -0.00 0.00 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.00 0.00 13 6 -0.00 -0.00 -0.09 -0.00 0.00 0.14 0.00 -0.00 -0.14 14 6 0.00 0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 0.15 15 6 0.00 0.00 0.09 0.00 0.00 -0.14 -0.00 -0.00 -0.01 16 6 0.00 -0.00 -0.04 0.00 -0.00 0.07 0.00 0.00 -0.15 17 6 -0.00 -0.00 -0.08 -0.00 -0.00 0.12 0.00 0.00 0.15 18 1 0.00 -0.00 -0.12 -0.00 -0.00 0.19 0.00 0.00 0.32 19 1 0.00 -0.00 -0.06 0.00 -0.00 0.12 -0.00 0.00 -0.31 20 1 0.00 0.00 0.22 0.00 0.00 -0.31 -0.00 -0.00 -0.03 21 1 -0.00 0.00 0.01 0.00 0.00 0.05 -0.00 -0.00 0.30 22 1 -0.00 0.00 -0.12 -0.00 0.00 0.26 0.00 -0.00 -0.33 23 1 0.00 -0.00 0.50 0.00 0.00 -0.17 -0.00 -0.00 -0.02 24 1 -0.00 0.00 -0.33 0.00 -0.00 -0.33 -0.00 -0.00 0.03 25 1 -0.00 0.00 -0.33 0.00 -0.00 0.33 0.00 0.00 0.03 26 1 -0.00 -0.00 0.50 0.00 0.00 0.17 0.00 0.00 -0.02 27 1 0.00 -0.00 -0.12 -0.00 0.00 -0.26 -0.00 0.00 -0.33 28 1 -0.00 -0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.30 29 1 -0.00 -0.00 0.22 0.00 0.00 0.31 0.00 0.00 -0.03 30 1 -0.00 0.00 -0.06 0.00 -0.00 -0.12 0.00 -0.00 -0.31 13 14 15 BG BU AG Frequencies -- 413.9693 461.2468 477.7384 Red. masses -- 2.9853 5.6379 4.0512 Frc consts -- 0.3014 0.7067 0.5448 IR Inten -- 0.0000 14.7435 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.14 0.07 -0.12 0.00 0.00 -0.04 -0.00 2 6 0.00 -0.00 -0.01 0.06 -0.18 -0.00 0.03 0.02 0.00 3 6 -0.00 0.00 0.16 -0.04 -0.08 -0.00 -0.00 0.05 -0.00 4 6 -0.00 0.00 -0.14 -0.11 -0.07 0.00 -0.10 0.01 0.00 5 6 -0.00 0.00 -0.01 -0.07 0.06 -0.00 -0.09 -0.04 0.00 6 6 -0.00 -0.00 0.16 0.01 -0.09 -0.00 -0.11 -0.05 -0.00 7 1 -0.00 -0.00 0.33 -0.03 -0.23 0.00 -0.12 -0.10 -0.00 8 6 0.00 0.00 -0.02 0.06 0.20 -0.00 0.23 0.03 -0.00 9 6 0.00 0.00 -0.01 0.02 0.27 0.00 0.20 0.06 -0.00 10 6 0.00 0.00 0.01 0.02 0.27 -0.00 -0.20 -0.06 -0.00 11 6 0.00 0.00 0.02 0.06 0.20 0.00 -0.23 -0.03 -0.00 12 6 -0.00 0.00 0.01 -0.07 0.06 0.00 0.09 0.04 0.00 13 6 -0.00 0.00 0.14 -0.11 -0.07 -0.00 0.10 -0.01 0.00 14 6 -0.00 0.00 -0.16 -0.04 -0.08 0.00 0.00 -0.05 -0.00 15 6 0.00 -0.00 0.01 0.06 -0.18 0.00 -0.03 -0.02 0.00 16 6 0.00 -0.00 0.14 0.07 -0.12 -0.00 -0.00 0.04 -0.00 17 6 -0.00 -0.00 -0.16 0.01 -0.09 0.00 0.11 0.05 -0.00 18 1 -0.00 -0.00 -0.33 -0.03 -0.23 -0.00 0.12 0.10 -0.00 19 1 0.00 -0.00 0.31 0.05 -0.09 -0.00 -0.06 0.11 -0.00 20 1 0.00 -0.00 0.04 0.09 -0.17 0.00 -0.08 -0.03 0.00 21 1 -0.00 0.00 -0.31 -0.00 0.04 -0.00 -0.02 -0.11 -0.00 22 1 -0.00 0.00 0.32 -0.08 -0.10 -0.00 0.17 -0.09 -0.00 23 1 0.00 0.00 -0.00 0.06 0.24 0.00 -0.26 -0.20 -0.00 24 1 0.00 0.00 0.01 0.03 0.33 -0.00 -0.23 -0.32 0.00 25 1 0.00 0.00 -0.01 0.03 0.33 0.00 0.23 0.32 0.00 26 1 0.00 0.00 0.00 0.06 0.24 0.00 0.26 0.20 -0.00 27 1 -0.00 0.00 -0.32 -0.08 -0.10 0.00 -0.17 0.09 -0.00 28 1 -0.00 0.00 0.31 -0.00 0.04 0.00 0.02 0.11 -0.00 29 1 0.00 -0.00 -0.04 0.09 -0.17 -0.00 0.08 0.03 0.00 30 1 0.00 -0.00 -0.31 0.05 -0.09 0.00 0.06 -0.11 -0.00 16 17 18 AU BG AG Frequencies -- 506.4609 534.6142 620.1993 Red. masses -- 2.6815 3.2701 6.2045 Frc consts -- 0.4052 0.5507 1.4061 IR Inten -- 8.3161 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.00 -0.00 -0.10 -0.17 -0.08 0.00 2 6 -0.00 -0.00 0.13 0.00 -0.00 0.14 -0.07 0.21 -0.00 3 6 0.00 -0.00 -0.09 0.00 -0.00 -0.10 0.07 0.09 0.00 4 6 0.00 -0.00 0.01 0.00 -0.00 0.02 0.15 0.07 -0.00 5 6 0.00 0.00 0.20 -0.00 0.00 0.20 0.06 -0.20 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.10 -0.09 -0.00 7 1 0.00 0.00 -0.19 -0.00 -0.00 -0.19 -0.04 0.10 0.00 8 6 -0.00 -0.00 -0.05 0.00 0.00 -0.10 0.05 -0.20 0.00 9 6 -0.00 -0.00 -0.03 -0.00 0.00 -0.10 -0.06 -0.07 0.00 10 6 0.00 0.00 -0.03 -0.00 0.00 0.10 0.06 0.07 -0.00 11 6 0.00 0.00 -0.05 -0.00 0.00 0.10 -0.05 0.20 0.00 12 6 -0.00 -0.00 0.20 0.00 0.00 -0.20 -0.06 0.20 0.00 13 6 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.15 -0.07 -0.00 14 6 -0.00 0.00 -0.09 -0.00 -0.00 0.10 -0.07 -0.09 0.00 15 6 0.00 0.00 0.13 0.00 -0.00 -0.14 0.07 -0.21 -0.00 16 6 0.00 -0.00 -0.09 0.00 -0.00 0.10 0.17 0.08 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.10 0.09 -0.00 18 1 -0.00 -0.00 -0.19 0.00 -0.00 0.19 0.04 -0.10 0.00 19 1 0.00 -0.00 -0.30 0.00 -0.00 0.35 0.05 0.21 0.00 20 1 0.00 0.00 0.18 0.00 -0.00 -0.18 -0.02 -0.23 0.00 21 1 0.00 0.00 -0.32 -0.00 -0.00 0.35 -0.00 0.11 0.00 22 1 -0.00 0.00 -0.22 0.00 -0.00 0.21 -0.04 -0.19 -0.00 23 1 0.00 0.00 -0.29 -0.00 0.00 0.18 -0.03 0.31 0.00 24 1 0.00 0.00 0.18 -0.00 0.00 0.08 0.05 0.06 -0.00 25 1 -0.00 -0.00 0.18 0.00 0.00 -0.08 -0.05 -0.06 -0.00 26 1 -0.00 -0.00 -0.29 0.00 0.00 -0.18 0.03 -0.31 0.00 27 1 0.00 -0.00 -0.22 0.00 -0.00 -0.21 0.04 0.19 -0.00 28 1 -0.00 -0.00 -0.32 0.00 -0.00 -0.35 0.00 -0.11 0.00 29 1 -0.00 -0.00 0.18 0.00 -0.00 0.18 0.02 0.23 0.00 30 1 -0.00 0.00 -0.30 0.00 -0.00 -0.35 -0.05 -0.21 0.00 19 20 21 BU AG BU Frequencies -- 633.9803 635.5584 647.9397 Red. masses -- 6.3699 6.3578 4.6058 Frc consts -- 1.5085 1.5131 1.1393 IR Inten -- 0.2841 0.0000 12.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.20 0.00 0.08 0.20 -0.00 -0.12 -0.09 0.00 2 6 0.09 0.05 -0.00 0.08 0.08 -0.00 -0.03 0.14 -0.00 3 6 0.22 -0.13 -0.00 0.24 -0.13 0.00 0.06 0.06 0.00 4 6 -0.09 -0.19 0.00 -0.06 -0.19 -0.00 0.06 0.03 0.00 5 6 -0.09 -0.05 0.00 -0.08 -0.08 0.00 0.02 -0.15 -0.00 6 6 -0.20 0.12 0.00 -0.21 0.11 -0.00 -0.12 -0.09 0.00 7 1 -0.23 0.03 -0.00 -0.22 0.06 0.00 -0.09 0.01 -0.00 8 6 0.02 -0.02 0.00 -0.02 -0.05 -0.00 0.19 -0.07 0.00 9 6 -0.03 0.02 -0.00 -0.04 -0.03 0.00 -0.06 0.15 -0.00 10 6 -0.03 0.02 0.00 0.04 0.03 -0.00 -0.06 0.15 0.00 11 6 0.02 -0.02 -0.00 0.02 0.05 -0.00 0.19 -0.07 -0.00 12 6 -0.09 -0.05 -0.00 0.08 0.08 0.00 0.02 -0.15 0.00 13 6 -0.09 -0.19 0.00 0.06 0.19 -0.00 0.06 0.03 -0.00 14 6 0.22 -0.13 -0.00 -0.24 0.13 0.00 0.06 0.06 -0.00 15 6 0.09 0.05 0.00 -0.08 -0.08 -0.00 -0.03 0.14 0.00 16 6 0.11 0.20 -0.00 -0.08 -0.20 0.00 -0.12 -0.09 -0.00 17 6 -0.20 0.12 -0.00 0.21 -0.11 -0.00 -0.12 -0.09 -0.00 18 1 -0.23 0.03 0.00 0.22 -0.06 -0.00 -0.09 0.01 0.00 19 1 0.21 0.09 0.00 -0.20 -0.08 -0.00 -0.00 -0.22 0.00 20 1 -0.20 -0.01 0.00 0.21 -0.02 0.00 0.04 0.15 0.00 21 1 0.25 -0.04 0.00 -0.25 0.08 -0.00 0.02 -0.06 0.00 22 1 -0.20 -0.07 0.00 0.17 0.06 -0.00 -0.05 0.15 0.00 23 1 0.02 -0.02 0.00 0.03 0.07 -0.00 0.17 -0.13 0.00 24 1 -0.03 0.06 -0.00 0.05 0.07 0.00 -0.02 0.42 0.00 25 1 -0.03 0.06 -0.00 -0.05 -0.07 0.00 -0.02 0.42 -0.00 26 1 0.02 -0.02 -0.00 -0.03 -0.07 -0.00 0.17 -0.13 -0.00 27 1 -0.20 -0.07 -0.00 -0.17 -0.06 -0.00 -0.05 0.15 -0.00 28 1 0.25 -0.04 -0.00 0.25 -0.08 -0.00 0.02 -0.06 -0.00 29 1 -0.20 -0.01 -0.00 -0.21 0.02 0.00 0.04 0.15 -0.00 30 1 0.21 0.09 -0.00 0.20 0.08 0.00 -0.00 -0.22 -0.00 22 23 24 AU BG AU Frequencies -- 701.8861 704.6779 759.3191 Red. masses -- 2.0124 1.8019 1.5176 Frc consts -- 0.5841 0.5272 0.5155 IR Inten -- 34.0906 0.0000 69.2319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.11 0.00 0.00 0.10 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.07 0.00 -0.00 -0.06 0.00 -0.00 -0.07 3 6 0.00 0.00 -0.11 -0.00 -0.00 0.10 0.00 -0.00 0.00 4 6 0.00 0.00 0.06 -0.00 0.00 -0.05 -0.00 -0.00 -0.06 5 6 0.00 -0.00 -0.08 -0.00 0.00 0.08 -0.00 0.00 0.09 6 6 -0.00 -0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.06 7 1 -0.00 0.00 0.36 0.00 0.00 -0.37 0.00 -0.00 0.13 8 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.03 9 6 0.00 -0.00 0.02 0.00 -0.00 -0.02 -0.00 0.00 -0.04 10 6 -0.00 0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.04 11 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.03 12 6 -0.00 0.00 -0.08 -0.00 0.00 -0.08 0.00 -0.00 0.09 13 6 -0.00 0.00 0.06 -0.00 0.00 0.05 0.00 -0.00 -0.06 14 6 -0.00 -0.00 -0.11 -0.00 -0.00 -0.10 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.07 0.00 -0.00 0.06 -0.00 0.00 -0.07 16 6 0.00 -0.00 -0.11 0.00 -0.00 -0.10 -0.00 0.00 -0.00 17 6 0.00 -0.00 0.07 0.00 0.00 0.06 -0.00 -0.00 -0.06 18 1 0.00 -0.00 0.36 0.00 0.00 0.37 -0.00 0.00 0.13 19 1 0.00 -0.00 0.07 -0.00 0.00 0.12 -0.00 0.00 0.36 20 1 -0.00 -0.00 0.40 -0.00 -0.00 0.41 0.00 0.00 0.34 21 1 0.00 0.00 0.09 -0.00 0.00 0.13 -0.00 0.00 0.34 22 1 0.00 -0.00 0.37 0.00 -0.00 0.37 -0.00 0.00 0.10 23 1 -0.00 0.00 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.23 24 1 -0.00 0.00 -0.08 0.00 -0.00 -0.00 0.00 0.00 0.18 25 1 0.00 0.00 -0.08 0.00 -0.00 0.00 -0.00 0.00 0.18 26 1 0.00 -0.00 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.23 27 1 -0.00 0.00 0.37 0.00 -0.00 -0.37 0.00 -0.00 0.10 28 1 -0.00 -0.00 0.09 0.00 0.00 -0.13 0.00 -0.00 0.34 29 1 0.00 0.00 0.40 -0.00 -0.00 -0.41 -0.00 -0.00 0.34 30 1 -0.00 -0.00 0.07 -0.00 0.00 -0.12 0.00 -0.00 0.36 25 26 27 BG BU AU Frequencies -- 774.4157 840.5007 844.9251 Red. masses -- 1.8509 4.4730 1.4208 Frc consts -- 0.6540 1.8618 0.5976 IR Inten -- 0.0000 1.3270 2.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.10 -0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.09 0.03 -0.09 -0.00 0.00 -0.00 0.02 3 6 -0.00 0.00 0.01 -0.17 0.07 0.00 -0.00 0.00 0.04 4 6 -0.00 -0.00 -0.07 -0.15 0.02 0.00 -0.00 0.00 0.06 5 6 0.00 -0.00 0.14 0.01 -0.02 0.00 0.00 -0.00 -0.05 6 6 -0.00 0.00 -0.06 0.06 0.06 -0.00 0.00 0.00 -0.05 7 1 -0.00 -0.00 0.06 0.05 0.02 0.00 0.00 0.00 0.39 8 6 0.00 -0.00 -0.01 0.18 -0.17 -0.00 0.00 -0.00 0.07 9 6 -0.00 0.00 -0.05 -0.07 -0.01 0.00 -0.00 0.00 -0.04 10 6 -0.00 0.00 0.05 -0.07 -0.01 0.00 -0.00 -0.00 -0.04 11 6 0.00 -0.00 0.01 0.18 -0.17 -0.00 0.00 -0.00 0.07 12 6 0.00 -0.00 -0.14 0.01 -0.02 0.00 0.00 -0.00 -0.05 13 6 -0.00 -0.00 0.07 -0.15 0.02 -0.00 -0.00 0.00 0.06 14 6 -0.00 0.00 -0.01 -0.17 0.07 -0.00 -0.00 0.00 0.04 15 6 0.00 0.00 0.09 0.03 -0.09 -0.00 0.00 -0.00 0.02 16 6 0.00 0.00 -0.00 0.11 0.10 0.00 0.00 0.00 -0.04 17 6 -0.00 0.00 0.06 0.06 0.06 0.00 0.00 0.00 -0.05 18 1 -0.00 -0.00 -0.06 0.05 0.02 -0.00 0.00 0.00 0.39 19 1 -0.00 0.00 -0.38 0.01 0.21 -0.00 0.00 0.00 0.21 20 1 0.00 0.00 -0.38 0.06 -0.08 0.00 0.00 -0.00 -0.11 21 1 -0.00 0.00 -0.37 -0.10 0.28 0.00 -0.00 0.00 -0.33 22 1 -0.00 0.00 -0.06 -0.16 0.03 0.00 -0.00 0.00 -0.29 23 1 0.00 -0.00 0.15 0.16 -0.28 0.00 0.00 -0.00 -0.21 24 1 -0.00 0.00 -0.04 -0.03 0.24 -0.00 -0.00 0.00 0.19 25 1 -0.00 0.00 0.04 -0.03 0.24 -0.00 -0.00 0.00 0.19 26 1 0.00 -0.00 -0.15 0.16 -0.28 0.00 0.00 -0.00 -0.21 27 1 -0.00 0.00 0.06 -0.16 0.03 -0.00 -0.00 0.00 -0.29 28 1 -0.00 0.00 0.37 -0.10 0.28 -0.00 -0.00 0.00 -0.33 29 1 0.00 0.00 0.38 0.06 -0.08 0.00 0.00 -0.00 -0.11 30 1 -0.00 0.00 0.38 0.01 0.21 0.00 0.00 0.00 0.21 28 29 30 BG AU AG Frequencies -- 849.6930 861.2467 875.0180 Red. masses -- 1.2711 1.4986 4.4236 Frc consts -- 0.5407 0.6549 1.9955 IR Inten -- 0.0000 3.6104 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 -0.00 -0.00 -0.03 -0.11 -0.12 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.06 0.00 3 6 0.00 -0.00 0.04 0.00 -0.00 0.03 0.16 -0.07 -0.00 4 6 0.00 -0.00 0.06 0.00 -0.00 0.04 0.13 -0.01 -0.00 5 6 -0.00 0.00 -0.01 -0.00 0.00 0.05 -0.02 0.07 -0.00 6 6 -0.00 -0.00 -0.06 -0.00 -0.00 -0.03 -0.06 -0.05 0.00 7 1 -0.00 -0.00 0.38 -0.00 -0.00 0.09 -0.06 -0.04 0.00 8 6 -0.00 0.00 0.01 -0.00 0.00 -0.10 -0.10 0.22 0.00 9 6 0.00 0.00 -0.02 0.00 0.00 0.06 0.05 0.07 -0.00 10 6 0.00 0.00 0.02 -0.00 -0.00 0.06 -0.05 -0.07 0.00 11 6 -0.00 0.00 -0.01 0.00 -0.00 -0.10 0.10 -0.22 0.00 12 6 -0.00 0.00 0.01 0.00 -0.00 0.05 0.02 -0.07 -0.00 13 6 0.00 -0.00 -0.06 -0.00 0.00 0.04 -0.13 0.01 -0.00 14 6 0.00 -0.00 -0.04 -0.00 0.00 0.03 -0.16 0.07 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.02 -0.06 0.00 16 6 -0.00 -0.00 0.05 0.00 0.00 -0.03 0.11 0.12 0.00 17 6 -0.00 -0.00 0.06 0.00 0.00 -0.03 0.06 0.05 0.00 18 1 -0.00 -0.00 -0.38 0.00 0.00 0.09 0.06 0.04 -0.00 19 1 -0.00 -0.00 -0.32 0.00 0.00 0.30 0.01 0.23 -0.00 20 1 -0.00 0.00 -0.01 0.00 -0.00 0.20 0.04 -0.06 0.00 21 1 0.00 -0.00 0.31 -0.00 0.00 -0.12 -0.10 0.27 0.00 22 1 0.00 -0.00 0.38 -0.00 0.00 -0.34 -0.15 0.02 0.00 23 1 -0.00 0.00 0.04 0.00 -0.00 0.34 0.07 -0.41 -0.00 24 1 0.00 -0.00 -0.02 -0.00 -0.00 -0.31 -0.05 -0.06 0.00 25 1 0.00 -0.00 0.02 0.00 0.00 -0.31 0.05 0.06 0.00 26 1 -0.00 0.00 -0.04 -0.00 0.00 0.34 -0.07 0.41 -0.00 27 1 0.00 -0.00 -0.38 0.00 -0.00 -0.34 0.15 -0.02 0.00 28 1 0.00 -0.00 -0.31 0.00 -0.00 -0.12 0.10 -0.27 0.00 29 1 -0.00 0.00 0.01 -0.00 0.00 0.20 -0.04 0.06 -0.00 30 1 -0.00 -0.00 0.32 -0.00 -0.00 0.30 -0.01 -0.23 -0.00 31 32 33 BG AU BG Frequencies -- 900.6776 924.0625 927.1865 Red. masses -- 1.6778 1.5202 1.7226 Frc consts -- 0.8019 0.7648 0.8725 IR Inten -- 0.0000 5.0143 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 2 6 -0.00 0.00 -0.05 -0.00 0.00 -0.07 -0.00 0.00 0.06 3 6 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 4 6 0.00 -0.00 0.04 0.00 0.00 0.07 0.00 -0.00 -0.07 5 6 -0.00 0.00 0.01 0.00 -0.00 -0.07 0.00 -0.00 0.07 6 6 -0.00 -0.00 0.04 -0.00 -0.00 0.07 -0.00 -0.00 -0.06 7 1 -0.00 -0.00 -0.25 -0.00 0.00 -0.38 -0.00 -0.00 0.32 8 6 -0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.07 9 6 0.00 0.00 0.12 0.00 -0.00 -0.03 -0.00 0.00 0.10 10 6 -0.00 -0.00 -0.12 -0.00 0.00 -0.03 -0.00 0.00 -0.10 11 6 0.00 -0.00 0.09 -0.00 -0.00 0.05 0.00 -0.00 0.07 12 6 0.00 -0.00 -0.01 -0.00 0.00 -0.07 0.00 -0.00 -0.07 13 6 -0.00 0.00 -0.04 -0.00 0.00 0.07 0.00 -0.00 0.07 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 15 6 0.00 -0.00 0.05 0.00 -0.00 -0.07 -0.00 0.00 -0.06 16 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.01 17 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 -0.00 0.06 18 1 0.00 0.00 0.25 0.00 -0.00 -0.38 -0.00 -0.00 -0.32 19 1 0.00 0.00 -0.10 -0.00 0.00 -0.06 0.00 -0.00 -0.09 20 1 0.00 -0.00 -0.32 -0.00 -0.00 0.42 0.00 0.00 0.36 21 1 -0.00 0.00 0.00 0.00 -0.00 0.04 -0.00 -0.00 0.05 22 1 -0.00 -0.00 0.27 -0.00 0.00 -0.35 -0.00 -0.00 -0.31 23 1 0.00 -0.00 -0.38 -0.00 0.00 -0.06 0.00 -0.00 -0.10 24 1 -0.00 -0.00 0.28 -0.00 -0.00 0.15 0.00 0.00 0.35 25 1 0.00 0.00 -0.28 0.00 -0.00 0.15 -0.00 0.00 -0.35 26 1 -0.00 0.00 0.38 -0.00 -0.00 -0.06 0.00 0.00 0.10 27 1 0.00 -0.00 -0.27 0.00 -0.00 -0.35 0.00 -0.00 0.31 28 1 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.00 -0.05 29 1 -0.00 0.00 0.32 0.00 0.00 0.42 0.00 0.00 -0.36 30 1 -0.00 -0.00 0.10 0.00 -0.00 -0.06 0.00 -0.00 0.09 34 35 36 AU BG BG Frequencies -- 962.5426 962.6503 970.3197 Red. masses -- 1.3502 1.3481 1.1479 Frc consts -- 0.7370 0.7360 0.6368 IR Inten -- 0.2449 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.06 -0.00 -0.00 0.01 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 3 6 -0.00 -0.00 -0.07 -0.00 0.00 0.07 0.00 -0.00 0.02 4 6 0.00 0.00 0.05 -0.00 0.00 -0.05 0.00 0.00 -0.00 5 6 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 6 6 -0.00 0.00 -0.06 0.00 0.00 0.06 -0.00 -0.00 0.01 7 1 -0.00 -0.00 0.32 0.00 0.00 -0.32 0.00 0.00 -0.04 8 6 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.05 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.04 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.04 11 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.05 12 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 13 6 0.00 0.00 0.05 -0.00 0.00 0.05 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.07 -0.00 0.00 -0.07 0.00 -0.00 -0.02 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 16 6 -0.00 -0.00 0.06 0.00 0.00 0.06 -0.00 -0.00 -0.01 17 6 -0.00 -0.00 -0.06 0.00 0.00 -0.06 0.00 -0.00 -0.01 18 1 -0.00 0.00 0.32 0.00 0.00 0.32 0.00 0.00 0.04 19 1 0.00 -0.00 -0.35 0.00 -0.00 -0.36 -0.00 0.00 0.10 20 1 0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.16 21 1 -0.00 -0.00 0.40 -0.00 0.00 0.39 0.00 0.00 0.13 22 1 0.00 -0.00 -0.30 0.00 0.00 -0.30 -0.00 0.00 -0.01 23 1 -0.00 -0.00 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.51 24 1 0.00 -0.00 -0.02 -0.00 0.00 -0.09 -0.00 -0.00 0.43 25 1 -0.00 0.00 -0.02 -0.00 0.00 0.09 0.00 -0.00 -0.43 26 1 0.00 0.00 0.03 0.00 0.00 0.02 -0.00 -0.00 -0.51 27 1 0.00 0.00 -0.30 -0.00 -0.00 0.30 0.00 0.00 0.01 28 1 -0.00 -0.00 0.40 -0.00 0.00 -0.39 0.00 0.00 -0.13 29 1 -0.00 -0.00 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.16 30 1 0.00 -0.00 -0.35 0.00 0.00 0.36 -0.00 0.00 -0.10 37 38 39 AU BG AG Frequencies -- 991.1310 994.2112 1014.4347 Red. masses -- 1.2522 1.2417 6.0233 Frc consts -- 0.7247 0.7232 3.6520 IR Inten -- 0.4787 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.00 -0.00 0.05 -0.06 -0.03 0.00 2 6 -0.00 0.00 0.06 -0.00 0.00 -0.05 -0.05 0.24 -0.00 3 6 0.00 -0.00 -0.05 0.00 -0.00 0.05 0.07 -0.01 0.00 4 6 0.00 -0.00 0.02 0.00 -0.00 -0.03 -0.22 -0.17 0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 6 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.03 0.27 -0.07 -0.00 7 1 0.00 0.00 -0.22 -0.00 -0.00 0.23 0.31 0.01 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.02 0.00 9 6 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.00 10 6 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.02 0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 13 6 0.00 0.00 0.02 0.00 -0.00 0.03 0.22 0.17 -0.00 14 6 -0.00 -0.00 -0.05 0.00 -0.00 -0.05 -0.07 0.01 0.00 15 6 0.00 -0.00 0.06 0.00 0.00 0.05 0.05 -0.24 -0.00 16 6 0.00 0.00 -0.06 -0.00 -0.00 -0.05 0.06 0.03 0.00 17 6 -0.00 0.00 0.03 -0.00 -0.00 0.03 -0.27 0.07 0.00 18 1 -0.00 -0.00 -0.22 -0.00 -0.00 -0.23 -0.31 -0.01 -0.00 19 1 0.00 -0.00 0.38 -0.00 0.00 0.36 0.09 -0.01 -0.00 20 1 -0.00 -0.00 -0.37 0.00 0.00 -0.34 0.06 -0.25 0.00 21 1 0.00 0.00 0.35 0.00 -0.00 0.34 -0.07 -0.03 -0.00 22 1 0.00 0.00 -0.18 -0.00 -0.00 -0.20 0.30 0.09 -0.00 23 1 0.00 -0.00 0.07 -0.00 -0.00 -0.17 0.01 0.01 -0.00 24 1 -0.00 0.00 0.09 0.00 -0.00 -0.13 -0.01 0.02 -0.00 25 1 0.00 -0.00 0.09 0.00 -0.00 0.13 0.01 -0.02 -0.00 26 1 -0.00 0.00 0.07 -0.00 -0.00 0.17 -0.01 -0.01 -0.00 27 1 -0.00 -0.00 -0.18 -0.00 -0.00 0.20 -0.30 -0.09 -0.00 28 1 -0.00 -0.00 0.35 -0.00 -0.00 -0.34 0.07 0.03 0.00 29 1 0.00 0.00 -0.37 0.00 0.00 0.34 -0.06 0.25 0.00 30 1 -0.00 -0.00 0.38 -0.00 -0.00 -0.36 -0.09 0.01 -0.00 40 41 42 BU AU BU Frequencies -- 1014.6472 1036.2772 1058.4443 Red. masses -- 6.0002 1.0924 2.2480 Frc consts -- 3.6395 0.6912 1.4838 IR Inten -- 0.0419 53.1682 3.8487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.00 0.00 0.01 -0.12 -0.04 -0.00 2 6 -0.05 0.24 0.00 -0.00 0.00 -0.00 0.02 -0.12 0.00 3 6 0.06 -0.01 -0.00 -0.00 -0.00 0.01 0.13 0.02 -0.00 4 6 -0.22 -0.17 0.00 0.00 -0.00 -0.00 -0.04 0.04 -0.00 5 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 6 6 0.27 -0.07 -0.00 -0.00 -0.00 -0.01 0.02 0.05 -0.00 7 1 0.30 0.01 0.00 -0.00 -0.00 0.06 0.09 0.27 0.00 8 6 -0.00 0.01 -0.00 0.00 0.00 -0.04 0.01 -0.01 -0.00 9 6 0.00 0.01 -0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.00 10 6 0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 -0.00 11 6 -0.00 0.01 -0.00 -0.00 0.00 -0.04 0.01 -0.01 -0.00 12 6 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 13 6 -0.22 -0.17 0.00 0.00 0.00 -0.00 -0.04 0.04 0.00 14 6 0.06 -0.01 -0.00 -0.00 0.00 0.01 0.13 0.02 0.00 15 6 -0.05 0.24 0.00 0.00 -0.00 -0.00 0.02 -0.12 -0.00 16 6 -0.06 -0.03 0.00 0.00 0.00 0.01 -0.12 -0.04 0.00 17 6 0.27 -0.07 -0.00 -0.00 0.00 -0.01 0.02 0.05 -0.00 18 1 0.30 0.01 0.00 -0.00 0.00 0.06 0.09 0.27 0.00 19 1 -0.08 0.02 -0.00 0.00 -0.00 -0.04 -0.32 0.16 -0.00 20 1 -0.05 0.25 -0.00 0.00 -0.00 0.04 0.02 -0.13 0.00 21 1 0.07 0.03 0.00 -0.00 0.00 -0.05 0.23 0.28 -0.00 22 1 -0.30 -0.09 -0.00 0.00 0.00 0.06 -0.20 0.22 0.00 23 1 -0.01 -0.04 0.00 -0.00 0.00 0.46 0.01 -0.01 0.00 24 1 0.00 -0.02 0.00 -0.00 -0.00 0.52 -0.00 0.02 0.00 25 1 0.00 -0.02 0.00 0.00 -0.00 0.52 -0.00 0.02 0.00 26 1 -0.01 -0.04 0.00 0.00 0.00 0.46 0.01 -0.01 0.00 27 1 -0.30 -0.09 -0.00 0.00 -0.00 0.06 -0.20 0.22 0.00 28 1 0.07 0.03 0.00 -0.00 -0.00 -0.05 0.23 0.28 -0.00 29 1 -0.05 0.25 -0.00 -0.00 0.00 0.04 0.02 -0.13 -0.00 30 1 -0.08 0.02 -0.00 0.00 -0.00 -0.04 -0.32 0.16 0.00 43 44 45 AG AG BU Frequencies -- 1059.1372 1111.7884 1113.6764 Red. masses -- 2.1925 1.7067 1.6131 Frc consts -- 1.4491 1.2430 1.1788 IR Inten -- 0.0000 0.0000 6.8816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 0.00 0.04 0.06 -0.00 -0.04 -0.05 -0.00 2 6 0.02 -0.12 -0.00 -0.07 -0.02 0.00 0.06 0.02 0.00 3 6 0.13 0.02 0.00 0.05 -0.02 -0.00 -0.04 0.02 -0.00 4 6 -0.04 0.03 -0.00 0.02 0.08 -0.00 -0.02 -0.08 0.00 5 6 0.00 0.01 -0.00 -0.05 -0.04 -0.00 0.05 0.03 -0.00 6 6 0.02 0.05 0.00 0.06 -0.06 0.00 -0.05 0.06 0.00 7 1 0.09 0.28 0.00 -0.01 -0.29 -0.00 0.02 0.30 -0.00 8 6 0.01 -0.02 -0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 9 6 -0.01 -0.00 -0.00 0.03 -0.02 -0.00 -0.01 -0.00 -0.00 10 6 0.01 0.00 -0.00 -0.03 0.02 -0.00 -0.01 -0.00 0.00 11 6 -0.01 0.02 -0.00 0.02 0.01 0.00 0.00 0.01 -0.00 12 6 -0.00 -0.01 -0.00 0.05 0.04 -0.00 0.05 0.03 0.00 13 6 0.04 -0.03 -0.00 -0.02 -0.08 -0.00 -0.02 -0.08 -0.00 14 6 -0.13 -0.02 0.00 -0.05 0.02 -0.00 -0.04 0.02 0.00 15 6 -0.02 0.12 -0.00 0.07 0.02 0.00 0.06 0.02 -0.00 16 6 0.12 0.04 -0.00 -0.04 -0.06 -0.00 -0.04 -0.05 0.00 17 6 -0.02 -0.05 0.00 -0.06 0.06 0.00 -0.05 0.06 -0.00 18 1 -0.09 -0.28 -0.00 0.01 0.29 -0.00 0.02 0.30 0.00 19 1 0.31 -0.16 -0.00 0.10 -0.22 0.00 0.08 -0.20 -0.00 20 1 -0.03 0.13 0.00 0.42 0.10 -0.00 0.41 0.09 0.00 21 1 -0.22 -0.29 -0.00 -0.01 0.16 0.00 0.00 0.17 -0.00 22 1 0.20 -0.21 0.00 0.15 -0.29 0.00 0.16 -0.29 0.00 23 1 -0.01 0.05 0.00 -0.00 -0.09 0.00 -0.01 -0.08 0.00 24 1 0.01 -0.01 0.00 -0.04 -0.05 0.00 -0.02 -0.12 -0.00 25 1 -0.01 0.01 0.00 0.04 0.05 -0.00 -0.02 -0.12 -0.00 26 1 0.01 -0.05 0.00 0.00 0.09 -0.00 -0.01 -0.08 -0.00 27 1 -0.20 0.21 0.00 -0.15 0.29 0.00 0.16 -0.29 -0.00 28 1 0.22 0.29 -0.00 0.01 -0.16 0.00 0.00 0.17 0.00 29 1 0.03 -0.13 0.00 -0.42 -0.10 -0.00 0.41 0.09 -0.00 30 1 -0.31 0.16 -0.00 -0.10 0.22 0.00 0.08 -0.20 0.00 46 47 48 AG BU AG Frequencies -- 1183.9598 1193.0539 1193.1325 Red. masses -- 2.5623 1.0976 1.1048 Frc consts -- 2.1162 0.9205 0.9267 IR Inten -- 0.0000 0.2344 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.02 0.03 -0.00 0.02 -0.03 -0.00 2 6 0.00 0.01 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 3 6 0.01 -0.03 -0.00 -0.01 -0.03 -0.00 0.01 0.03 -0.00 4 6 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.03 0.08 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 6 6 -0.02 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.10 -0.27 -0.00 -0.04 -0.12 -0.00 0.03 0.10 -0.00 8 6 0.07 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 9 6 -0.16 0.17 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 10 6 0.16 -0.17 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 11 6 -0.07 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 12 6 -0.03 -0.08 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 13 6 0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.00 15 6 -0.00 -0.01 0.00 0.04 0.01 -0.00 0.04 0.01 0.00 16 6 0.01 0.00 -0.00 -0.02 0.03 0.00 -0.02 0.03 -0.00 17 6 0.02 0.03 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 18 1 0.10 0.27 -0.00 -0.04 -0.12 0.00 -0.03 -0.10 -0.00 19 1 -0.01 0.03 0.00 -0.25 0.28 -0.00 -0.25 0.29 0.00 20 1 0.04 -0.00 -0.00 0.46 0.10 0.00 0.46 0.10 -0.00 21 1 0.02 0.15 0.00 -0.10 -0.31 -0.00 -0.10 -0.31 0.00 22 1 0.13 -0.14 0.00 -0.08 0.09 0.00 -0.07 0.08 0.00 23 1 -0.00 0.37 0.00 -0.00 0.02 0.00 -0.00 0.04 -0.00 24 1 0.14 -0.35 0.00 0.01 0.02 0.00 0.01 -0.00 -0.00 25 1 -0.14 0.35 -0.00 0.01 0.02 0.00 -0.01 0.00 0.00 26 1 0.00 -0.37 0.00 -0.00 0.02 -0.00 0.00 -0.04 0.00 27 1 -0.13 0.14 0.00 -0.08 0.09 -0.00 0.07 -0.08 0.00 28 1 -0.02 -0.15 0.00 -0.10 -0.31 0.00 0.10 0.31 0.00 29 1 -0.04 0.00 -0.00 0.46 0.10 -0.00 -0.46 -0.10 -0.00 30 1 0.01 -0.03 0.00 -0.25 0.28 0.00 0.25 -0.29 0.00 49 50 51 BU AG BU Frequencies -- 1216.7649 1216.8650 1241.5989 Red. masses -- 1.1460 1.1459 2.0873 Frc consts -- 0.9997 0.9997 1.8959 IR Inten -- 0.3277 0.0000 0.3197 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.03 -0.02 0.00 -0.03 -0.04 -0.00 2 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 3 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.04 -0.05 -0.00 4 6 -0.02 0.02 0.00 -0.02 0.03 -0.00 -0.04 0.05 -0.00 5 6 -0.00 -0.03 0.00 0.00 -0.03 -0.00 0.02 0.17 0.00 6 6 0.01 0.04 -0.00 0.01 0.04 0.00 -0.02 0.01 0.00 7 1 0.13 0.38 0.00 0.12 0.37 -0.00 -0.11 -0.23 -0.00 8 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.07 -0.03 -0.00 9 6 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.02 -0.02 0.00 10 6 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 -0.02 -0.00 11 6 -0.02 0.00 0.00 0.01 -0.01 0.00 0.07 -0.03 0.00 12 6 -0.00 -0.03 -0.00 -0.00 0.03 -0.00 0.02 0.17 -0.00 13 6 -0.02 0.02 0.00 0.02 -0.03 -0.00 -0.04 0.05 -0.00 14 6 -0.02 -0.03 -0.00 0.02 0.03 -0.00 0.04 -0.05 0.00 15 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 16 6 0.03 -0.02 -0.00 -0.03 0.02 0.00 -0.03 -0.04 0.00 17 6 0.01 0.04 0.00 -0.01 -0.04 0.00 -0.02 0.01 0.00 18 1 0.13 0.38 -0.00 -0.12 -0.37 -0.00 -0.11 -0.23 -0.00 19 1 0.21 -0.22 0.00 -0.21 0.22 -0.00 0.13 -0.22 -0.00 20 1 0.03 -0.00 -0.00 -0.02 0.01 0.00 -0.05 -0.01 0.00 21 1 -0.10 -0.30 0.00 0.11 0.32 0.00 -0.03 -0.30 -0.00 22 1 -0.22 0.25 0.00 0.24 -0.28 0.00 -0.09 0.11 0.00 23 1 0.00 0.12 0.00 0.00 -0.06 0.00 0.01 -0.39 -0.00 24 1 0.02 0.10 0.00 -0.00 -0.06 0.00 -0.06 -0.23 -0.00 25 1 0.02 0.10 0.00 0.00 0.06 0.00 -0.06 -0.23 -0.00 26 1 0.00 0.12 0.00 -0.00 0.06 0.00 0.01 -0.39 0.00 27 1 -0.22 0.25 -0.00 -0.24 0.28 0.00 -0.09 0.11 0.00 28 1 -0.10 -0.30 -0.00 -0.11 -0.32 0.00 -0.03 -0.30 0.00 29 1 0.03 -0.00 0.00 0.02 -0.01 -0.00 -0.05 -0.01 -0.00 30 1 0.21 -0.22 -0.00 0.21 -0.22 0.00 0.13 -0.22 0.00 52 53 54 BU AG AG Frequencies -- 1262.5447 1264.7597 1333.4731 Red. masses -- 1.5801 2.1877 2.1641 Frc consts -- 1.4840 2.0618 2.2672 IR Inten -- 2.6823 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.03 -0.04 -0.00 -0.03 0.06 0.00 2 6 -0.01 0.01 -0.00 0.00 0.00 0.00 0.04 0.01 -0.00 3 6 0.03 -0.00 0.00 0.04 -0.04 -0.00 -0.04 -0.04 0.00 4 6 0.02 -0.01 -0.00 -0.04 0.05 0.00 -0.03 0.02 -0.00 5 6 -0.06 0.09 -0.00 -0.01 0.16 0.00 0.14 -0.06 -0.00 6 6 0.02 0.03 0.00 -0.01 0.02 0.00 -0.03 -0.06 -0.00 7 1 -0.01 -0.06 -0.00 -0.08 -0.19 -0.00 -0.04 -0.09 0.00 8 6 0.02 -0.05 0.00 0.06 -0.05 -0.00 0.04 0.11 0.00 9 6 -0.03 -0.08 -0.00 0.05 -0.10 0.00 -0.02 0.01 -0.00 10 6 -0.03 -0.08 0.00 -0.05 0.10 0.00 0.02 -0.01 -0.00 11 6 0.02 -0.05 -0.00 -0.06 0.05 -0.00 -0.04 -0.11 0.00 12 6 -0.06 0.09 0.00 0.01 -0.16 0.00 -0.14 0.06 0.00 13 6 0.02 -0.01 0.00 0.04 -0.05 0.00 0.03 -0.02 -0.00 14 6 0.03 -0.00 -0.00 -0.04 0.04 -0.00 0.04 0.04 0.00 15 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 16 6 -0.01 -0.03 -0.00 0.03 0.04 -0.00 0.03 -0.06 0.00 17 6 0.02 0.03 -0.00 0.01 -0.02 0.00 0.03 0.06 -0.00 18 1 -0.01 -0.06 0.00 0.08 0.19 -0.00 0.04 0.09 0.00 19 1 0.00 -0.04 0.00 -0.09 0.18 0.00 -0.03 0.01 -0.00 20 1 0.04 0.02 -0.00 0.03 0.01 -0.00 0.06 0.01 0.00 21 1 0.01 -0.06 0.00 0.03 0.27 0.00 -0.03 -0.19 -0.00 22 1 0.17 -0.17 0.00 0.01 -0.03 -0.00 0.19 -0.20 -0.00 23 1 0.10 0.36 0.00 -0.02 0.27 -0.00 -0.05 -0.14 0.00 24 1 0.05 0.52 0.00 -0.00 0.46 -0.00 0.10 0.53 0.00 25 1 0.05 0.52 -0.00 0.00 -0.46 -0.00 -0.10 -0.53 0.00 26 1 0.10 0.36 -0.00 0.02 -0.27 -0.00 0.05 0.14 0.00 27 1 0.17 -0.17 -0.00 -0.01 0.03 -0.00 -0.19 0.20 -0.00 28 1 0.01 -0.06 -0.00 -0.03 -0.27 0.00 0.03 0.19 -0.00 29 1 0.04 0.02 0.00 -0.03 -0.01 -0.00 -0.06 -0.01 0.00 30 1 0.00 -0.04 -0.00 0.09 -0.18 0.00 0.03 -0.01 -0.00 55 56 57 AG BU BU Frequencies -- 1343.9295 1344.5393 1367.8896 Red. masses -- 2.0340 1.8121 2.5107 Frc consts -- 2.1645 1.9301 2.7679 IR Inten -- 0.0000 3.9225 1.2528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.05 0.05 -0.00 -0.06 0.07 0.00 2 6 0.03 0.00 -0.00 0.03 0.01 0.00 0.11 0.03 -0.00 3 6 -0.03 -0.04 0.00 -0.03 -0.05 -0.00 -0.03 -0.09 0.00 4 6 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.06 0.08 -0.00 5 6 0.09 0.00 0.00 0.11 0.01 -0.00 0.09 0.01 0.00 6 6 -0.02 -0.03 -0.00 -0.03 -0.03 0.00 -0.03 -0.11 -0.00 7 1 -0.04 -0.09 0.00 -0.07 -0.16 -0.00 0.05 0.14 0.00 8 6 -0.12 0.00 -0.00 -0.09 0.00 0.00 0.05 0.01 -0.00 9 6 0.13 -0.02 -0.00 0.06 -0.02 -0.00 -0.07 -0.03 0.00 10 6 -0.13 0.02 -0.00 0.06 -0.02 0.00 -0.07 -0.03 -0.00 11 6 0.12 -0.00 -0.00 -0.09 0.00 -0.00 0.05 0.01 0.00 12 6 -0.09 -0.00 0.00 0.11 0.01 0.00 0.09 0.01 -0.00 13 6 0.02 -0.01 0.00 -0.02 0.01 -0.00 -0.06 0.08 0.00 14 6 0.03 0.04 0.00 -0.03 -0.05 0.00 -0.03 -0.09 -0.00 15 6 -0.03 -0.00 -0.00 0.03 0.01 -0.00 0.11 0.03 0.00 16 6 0.04 -0.04 0.00 -0.05 0.05 0.00 -0.06 0.07 -0.00 17 6 0.02 0.03 -0.00 -0.03 -0.03 -0.00 -0.03 -0.11 0.00 18 1 0.04 0.09 0.00 -0.07 -0.16 0.00 0.05 0.14 -0.00 19 1 -0.09 0.10 -0.00 0.11 -0.13 -0.00 -0.00 0.00 0.00 20 1 -0.02 -0.00 0.00 0.03 0.01 0.00 -0.18 -0.04 -0.00 21 1 -0.03 -0.15 0.00 0.05 0.21 -0.00 0.01 0.04 0.00 22 1 0.11 -0.11 -0.00 -0.14 0.14 0.00 0.09 -0.09 0.00 23 1 0.20 0.44 -0.00 -0.12 -0.20 0.00 0.14 0.54 -0.00 24 1 -0.18 -0.34 0.00 0.14 0.49 0.00 -0.10 -0.20 -0.00 25 1 0.18 0.34 0.00 0.14 0.49 0.00 -0.10 -0.20 -0.00 26 1 -0.20 -0.44 -0.00 -0.12 -0.20 -0.00 0.14 0.54 0.00 27 1 -0.11 0.11 -0.00 -0.14 0.14 -0.00 0.09 -0.09 0.00 28 1 0.03 0.15 -0.00 0.05 0.21 0.00 0.01 0.04 -0.00 29 1 0.02 0.00 0.00 0.03 0.01 -0.00 -0.18 -0.04 0.00 30 1 0.09 -0.10 -0.00 0.11 -0.13 -0.00 -0.00 0.00 -0.00 58 59 60 AG BU AG Frequencies -- 1373.0111 1376.4241 1401.7781 Red. masses -- 1.8419 1.3259 1.5857 Frc consts -- 2.0458 1.4800 1.8358 IR Inten -- 0.0000 0.8376 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.00 -0.00 -0.00 0.00 0.05 -0.03 0.00 2 6 0.11 0.02 0.00 -0.06 -0.01 -0.00 -0.02 -0.00 -0.00 3 6 -0.00 -0.05 -0.00 -0.01 0.00 0.00 0.01 0.06 0.00 4 6 -0.06 0.09 -0.00 0.03 -0.05 0.00 0.01 -0.02 0.00 5 6 0.00 0.01 -0.00 0.04 -0.01 -0.00 -0.04 -0.05 0.00 6 6 -0.02 -0.10 0.00 0.01 0.05 0.00 -0.01 0.00 -0.00 7 1 0.13 0.37 -0.00 -0.10 -0.31 -0.00 0.04 0.17 0.00 8 6 0.00 -0.02 -0.00 0.03 0.02 0.00 0.00 0.08 -0.00 9 6 -0.00 0.01 0.00 -0.04 -0.02 -0.00 0.05 0.06 -0.00 10 6 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.06 -0.00 11 6 -0.00 0.02 0.00 0.03 0.02 -0.00 -0.00 -0.08 -0.00 12 6 -0.00 -0.01 -0.00 0.04 -0.01 0.00 0.04 0.05 0.00 13 6 0.06 -0.09 -0.00 0.03 -0.05 0.00 -0.01 0.02 0.00 14 6 0.00 0.05 -0.00 -0.01 0.00 -0.00 -0.01 -0.06 0.00 15 6 -0.11 -0.02 0.00 -0.06 -0.01 0.00 0.02 0.00 -0.00 16 6 0.03 -0.03 -0.00 -0.00 -0.00 0.00 -0.05 0.03 0.00 17 6 0.02 0.10 0.00 0.01 0.05 -0.00 0.01 -0.00 -0.00 18 1 -0.13 -0.37 -0.00 -0.10 -0.31 0.00 -0.04 -0.17 0.00 19 1 0.11 -0.13 0.00 0.12 -0.13 -0.00 0.13 -0.17 -0.00 20 1 0.27 0.06 -0.00 0.20 0.05 -0.00 0.10 0.02 0.00 21 1 0.05 0.18 0.00 0.05 0.21 0.00 0.06 0.14 -0.00 22 1 -0.28 0.30 0.00 -0.24 0.26 0.00 -0.02 0.04 -0.00 23 1 -0.01 -0.02 -0.00 0.08 0.32 0.00 0.11 0.52 -0.00 24 1 -0.00 -0.06 -0.00 -0.07 -0.15 0.00 0.01 0.29 -0.00 25 1 0.00 0.06 0.00 -0.07 -0.15 -0.00 -0.01 -0.29 -0.00 26 1 0.01 0.02 0.00 0.08 0.32 -0.00 -0.11 -0.52 -0.00 27 1 0.28 -0.30 0.00 -0.24 0.26 -0.00 0.02 -0.04 -0.00 28 1 -0.05 -0.18 -0.00 0.05 0.21 -0.00 -0.06 -0.14 -0.00 29 1 -0.27 -0.06 -0.00 0.20 0.05 0.00 -0.10 -0.02 0.00 30 1 -0.11 0.13 0.00 0.12 -0.13 -0.00 -0.13 0.17 -0.00 61 62 63 BU AG BU Frequencies -- 1494.6542 1500.5680 1544.5576 Red. masses -- 2.2783 2.2443 2.1543 Frc consts -- 2.9988 2.9774 3.0280 IR Inten -- 11.3727 0.0000 33.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.00 0.03 -0.11 0.00 0.09 -0.04 -0.00 2 6 -0.07 -0.03 -0.00 0.08 0.02 -0.00 -0.03 0.06 -0.00 3 6 0.03 -0.10 -0.00 -0.02 0.09 0.00 -0.05 -0.10 0.00 4 6 0.01 0.08 0.00 -0.02 -0.08 0.00 0.08 -0.02 -0.00 5 6 -0.11 -0.02 0.00 0.11 0.03 0.00 -0.04 0.09 0.00 6 6 0.06 -0.04 -0.00 -0.05 0.06 -0.00 -0.05 -0.08 -0.00 7 1 0.11 0.05 0.00 -0.12 -0.11 0.00 0.08 0.34 0.00 8 6 0.01 -0.03 -0.00 -0.02 -0.01 0.00 0.02 0.00 -0.00 9 6 0.01 0.04 0.00 -0.01 -0.05 -0.00 -0.01 -0.02 0.00 10 6 0.01 0.04 0.00 0.01 0.05 -0.00 -0.01 -0.02 -0.00 11 6 0.01 -0.03 0.00 0.02 0.01 -0.00 0.02 0.00 0.00 12 6 -0.11 -0.02 -0.00 -0.11 -0.03 0.00 -0.04 0.09 -0.00 13 6 0.01 0.08 0.00 0.02 0.08 0.00 0.08 -0.02 -0.00 14 6 0.03 -0.10 -0.00 0.02 -0.09 0.00 -0.05 -0.10 0.00 15 6 -0.07 -0.03 -0.00 -0.08 -0.02 -0.00 -0.03 0.06 0.00 16 6 -0.04 0.11 0.00 -0.03 0.11 0.00 0.09 -0.04 0.00 17 6 0.06 -0.04 -0.00 0.05 -0.06 -0.00 -0.05 -0.08 0.00 18 1 0.11 0.05 0.00 0.12 0.11 0.00 0.08 0.34 -0.00 19 1 0.28 -0.23 -0.00 0.25 -0.18 -0.00 -0.16 0.25 0.00 20 1 0.42 0.08 0.00 0.41 0.08 0.00 0.04 0.09 -0.00 21 1 0.14 0.21 0.00 0.14 0.22 -0.00 0.08 0.34 -0.00 22 1 0.18 -0.09 -0.00 0.15 -0.06 -0.00 -0.16 0.26 0.00 23 1 -0.00 -0.08 -0.00 -0.01 -0.16 0.00 0.01 -0.09 -0.00 24 1 0.00 -0.07 -0.00 -0.02 -0.15 0.00 -0.01 0.01 0.00 25 1 0.00 -0.07 -0.00 0.02 0.15 -0.00 -0.01 0.01 -0.00 26 1 -0.00 -0.08 0.00 0.01 0.16 0.00 0.01 -0.09 -0.00 27 1 0.18 -0.09 -0.00 -0.15 0.06 -0.00 -0.16 0.26 0.00 28 1 0.14 0.21 -0.00 -0.14 -0.22 -0.00 0.08 0.34 -0.00 29 1 0.42 0.08 0.00 -0.41 -0.08 0.00 0.04 0.09 -0.00 30 1 0.28 -0.23 0.00 -0.25 0.18 -0.00 -0.16 0.25 0.00 64 65 66 AG BU AG Frequencies -- 1546.4610 1629.4278 1632.4641 Red. masses -- 2.2124 5.0439 4.9414 Frc consts -- 3.1175 7.8902 7.7587 IR Inten -- 0.0000 2.3872 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.00 -0.13 -0.01 -0.00 -0.15 0.02 -0.00 2 6 -0.02 0.07 -0.00 0.24 0.06 0.00 0.24 0.04 0.00 3 6 -0.05 -0.10 0.00 -0.13 -0.08 -0.00 -0.12 -0.05 -0.00 4 6 0.08 -0.03 0.00 0.13 -0.04 0.00 0.14 -0.06 -0.00 5 6 -0.03 0.10 0.00 -0.17 -0.01 0.00 -0.18 -0.02 -0.00 6 6 -0.05 -0.07 -0.00 0.10 0.11 0.00 0.10 0.09 0.00 7 1 0.07 0.33 0.00 -0.01 -0.23 -0.00 0.01 -0.21 -0.00 8 6 0.01 -0.03 -0.00 -0.01 -0.08 -0.00 0.01 -0.03 0.00 9 6 0.00 -0.02 -0.00 0.03 0.07 0.00 0.02 0.07 0.00 10 6 -0.00 0.02 -0.00 0.03 0.07 -0.00 -0.02 -0.07 -0.00 11 6 -0.01 0.03 -0.00 -0.01 -0.08 0.00 -0.01 0.03 0.00 12 6 0.03 -0.10 0.00 -0.17 -0.01 -0.00 0.18 0.02 -0.00 13 6 -0.08 0.03 0.00 0.13 -0.04 -0.00 -0.14 0.06 -0.00 14 6 0.05 0.10 0.00 -0.13 -0.08 0.00 0.12 0.05 -0.00 15 6 0.02 -0.07 -0.00 0.24 0.06 -0.00 -0.24 -0.04 0.00 16 6 -0.09 0.05 0.00 -0.13 -0.01 0.00 0.15 -0.02 -0.00 17 6 0.05 0.07 -0.00 0.10 0.11 -0.00 -0.10 -0.09 0.00 18 1 -0.07 -0.33 0.00 -0.01 -0.23 0.00 -0.01 0.21 -0.00 19 1 0.18 -0.26 -0.00 -0.04 -0.14 -0.00 -0.01 0.18 0.00 20 1 0.00 -0.09 0.00 -0.37 -0.07 0.00 0.35 0.09 -0.00 21 1 -0.07 -0.33 -0.00 -0.07 0.16 -0.00 0.09 -0.12 0.00 22 1 0.18 -0.28 -0.00 -0.10 0.22 -0.00 0.11 -0.22 0.00 23 1 -0.01 0.02 -0.00 -0.01 0.01 -0.00 0.00 0.06 0.00 24 1 -0.00 0.01 -0.00 0.01 -0.11 0.00 0.01 0.16 0.00 25 1 0.00 -0.01 0.00 0.01 -0.11 0.00 -0.01 -0.16 0.00 26 1 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.06 0.00 27 1 -0.18 0.28 -0.00 -0.10 0.22 0.00 -0.11 0.22 0.00 28 1 0.07 0.33 -0.00 -0.07 0.16 0.00 -0.09 0.12 -0.00 29 1 -0.00 0.09 0.00 -0.37 -0.07 -0.00 -0.35 -0.09 -0.00 30 1 -0.18 0.26 -0.00 -0.04 -0.14 0.00 0.01 -0.18 0.00 67 68 69 AG BU BU Frequencies -- 1651.9018 1660.1613 1680.9654 Red. masses -- 4.9744 5.4412 5.2866 Frc consts -- 7.9976 8.8358 8.8012 IR Inten -- 0.0000 25.2599 1.4938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.15 -0.00 0.10 -0.18 -0.00 -0.04 0.03 0.00 2 6 -0.01 -0.09 0.00 -0.03 0.09 -0.00 0.05 0.00 -0.00 3 6 0.02 0.19 -0.00 -0.00 -0.20 -0.00 -0.03 -0.01 0.00 4 6 0.06 -0.16 0.00 -0.10 0.19 0.00 0.03 0.01 -0.00 5 6 0.01 0.14 0.00 0.04 -0.13 0.00 -0.08 -0.10 -0.00 6 6 -0.02 -0.19 0.00 0.00 0.21 -0.00 0.04 0.01 -0.00 7 1 0.11 0.22 -0.00 -0.14 -0.23 0.00 0.02 -0.05 0.00 8 6 -0.04 -0.10 -0.00 -0.01 0.01 -0.00 0.13 0.31 0.00 9 6 0.05 0.10 0.00 0.01 0.01 0.00 -0.11 -0.22 -0.00 10 6 -0.05 -0.10 0.00 0.01 0.01 -0.00 -0.11 -0.22 0.00 11 6 0.04 0.10 -0.00 -0.01 0.01 0.00 0.13 0.31 -0.00 12 6 -0.01 -0.14 0.00 0.04 -0.13 -0.00 -0.08 -0.10 0.00 13 6 -0.06 0.16 0.00 -0.10 0.19 -0.00 0.03 0.01 0.00 14 6 -0.02 -0.19 -0.00 -0.00 -0.20 0.00 -0.03 -0.01 -0.00 15 6 0.01 0.09 0.00 -0.03 0.09 0.00 0.05 0.00 0.00 16 6 0.06 -0.15 -0.00 0.10 -0.18 0.00 -0.04 0.03 -0.00 17 6 0.02 0.19 0.00 0.00 0.21 0.00 0.04 0.01 0.00 18 1 -0.11 -0.22 -0.00 -0.14 -0.23 -0.00 0.02 -0.05 -0.00 19 1 -0.18 0.10 0.00 -0.20 0.15 -0.00 0.03 -0.06 0.00 20 1 -0.05 0.09 -0.00 -0.00 0.11 -0.00 -0.04 -0.02 -0.00 21 1 0.11 0.23 0.00 0.13 0.21 -0.00 -0.01 0.04 0.00 22 1 0.22 -0.14 -0.00 0.23 -0.18 -0.00 0.05 -0.01 0.00 23 1 -0.01 -0.17 -0.00 -0.01 0.02 -0.00 0.01 -0.47 0.00 24 1 -0.01 0.21 -0.00 0.01 0.00 -0.00 -0.07 0.26 0.00 25 1 0.01 -0.21 0.00 0.01 0.00 -0.00 -0.07 0.26 -0.00 26 1 0.01 0.17 -0.00 -0.01 0.02 0.00 0.01 -0.47 -0.00 27 1 -0.22 0.14 -0.00 0.23 -0.18 0.00 0.05 -0.01 -0.00 28 1 -0.11 -0.23 0.00 0.13 0.21 -0.00 -0.01 0.04 -0.00 29 1 0.05 -0.09 -0.00 -0.00 0.11 0.00 -0.04 -0.02 0.00 30 1 0.18 -0.10 0.00 -0.20 0.15 -0.00 0.03 -0.06 -0.00 70 71 72 AG BU AG Frequencies -- 1694.5787 3142.9011 3144.6575 Red. masses -- 4.7870 1.0888 1.0882 Frc consts -- 8.0991 6.3368 6.3401 IR Inten -- 0.0000 16.7361 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.06 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.01 0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.07 -0.09 -0.00 -0.05 0.02 -0.00 0.05 -0.02 0.00 8 6 -0.11 -0.20 0.00 -0.06 0.01 0.00 0.06 -0.01 -0.00 9 6 0.11 0.27 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.00 10 6 -0.11 -0.27 0.00 0.02 0.00 0.00 0.01 0.00 -0.00 11 6 0.11 0.20 0.00 -0.06 0.01 -0.00 -0.06 0.01 -0.00 12 6 -0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.06 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.01 0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.05 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 0.01 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 0.07 0.09 -0.00 -0.05 0.02 0.00 -0.05 0.02 0.00 19 1 0.08 -0.07 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 20 1 -0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 1 -0.05 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.04 0.05 0.00 0.02 0.02 0.00 0.01 0.01 -0.00 23 1 0.03 -0.32 0.00 0.67 -0.12 0.00 0.69 -0.12 -0.00 24 1 -0.03 0.44 0.00 -0.18 0.02 0.00 -0.06 0.01 -0.00 25 1 0.03 -0.44 0.00 -0.18 0.02 -0.00 0.06 -0.01 -0.00 26 1 -0.03 0.32 0.00 0.67 -0.12 -0.00 -0.69 0.12 -0.00 27 1 0.04 -0.05 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.00 28 1 0.05 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 1 0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 -0.08 0.07 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 73 74 75 AG BU AG Frequencies -- 3155.7247 3165.2458 3176.1791 Red. masses -- 1.0874 1.0871 1.0859 Frc consts -- 6.3801 6.4171 6.4543 IR Inten -- 0.0000 52.0493 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 0.02 0.02 -0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 4 6 -0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.04 0.01 0.00 7 1 0.01 -0.00 -0.00 -0.06 0.02 -0.00 0.52 -0.16 -0.00 8 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 9 6 0.06 -0.01 -0.00 -0.06 0.01 -0.00 0.00 -0.00 0.00 10 6 -0.06 0.01 -0.00 -0.06 0.01 0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 17 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.04 -0.01 0.00 18 1 -0.01 0.00 -0.00 -0.06 0.02 0.00 -0.52 0.16 -0.00 19 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.27 0.24 0.00 20 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.19 -0.00 21 1 0.02 -0.01 0.00 0.04 -0.01 -0.00 -0.16 0.05 0.00 22 1 -0.06 -0.06 0.00 -0.09 -0.07 0.00 0.05 0.04 0.00 23 1 0.06 -0.01 0.00 0.18 -0.03 0.00 -0.05 0.01 0.00 24 1 0.69 -0.10 0.00 0.66 -0.09 -0.00 0.01 -0.00 0.00 25 1 -0.69 0.10 -0.00 0.66 -0.09 -0.00 -0.01 0.00 0.00 26 1 -0.06 0.01 0.00 0.18 -0.03 -0.00 0.05 -0.01 0.00 27 1 0.06 0.06 0.00 -0.09 -0.07 -0.00 -0.05 -0.04 0.00 28 1 -0.02 0.01 0.00 0.04 -0.01 -0.00 0.16 -0.05 0.00 29 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.19 -0.00 30 1 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.27 -0.24 0.00 76 77 78 BU AG BU Frequencies -- 3176.1929 3183.2886 3183.4420 Red. masses -- 1.0858 1.0866 1.0866 Frc consts -- 6.4540 6.4872 6.4881 IR Inten -- 23.8174 0.0000 1.0613 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.02 -0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.00 3 6 -0.01 0.00 0.00 0.04 -0.01 0.00 -0.04 0.01 0.00 4 6 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.04 0.01 -0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 7 1 0.51 -0.16 0.00 0.28 -0.09 0.00 -0.28 0.09 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 0.01 0.00 14 6 -0.01 0.00 -0.00 -0.04 0.01 0.00 -0.04 0.01 -0.00 15 6 0.00 -0.02 0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 16 6 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.04 0.01 0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 18 1 0.51 -0.16 -0.00 -0.28 0.09 0.00 -0.28 0.09 -0.00 19 1 -0.27 -0.24 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 20 1 -0.04 0.19 -0.00 -0.06 0.29 0.00 -0.06 0.29 -0.00 21 1 0.16 -0.05 0.00 0.48 -0.15 0.00 0.48 -0.15 0.00 22 1 -0.05 -0.05 0.00 -0.19 -0.17 -0.00 -0.18 -0.16 -0.00 23 1 0.05 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.01 -0.00 24 1 0.02 -0.00 -0.00 -0.05 0.01 0.00 -0.09 0.01 0.00 25 1 0.02 -0.00 -0.00 0.05 -0.01 0.00 -0.09 0.01 -0.00 26 1 0.05 -0.01 -0.00 0.02 -0.00 0.00 -0.03 0.01 0.00 27 1 -0.05 -0.05 -0.00 0.19 0.17 0.00 -0.18 -0.16 0.00 28 1 0.16 -0.05 0.00 -0.48 0.15 -0.00 0.48 -0.15 -0.00 29 1 -0.04 0.19 0.00 0.06 -0.29 0.00 -0.06 0.29 0.00 30 1 -0.27 -0.24 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 79 80 81 BU AG AG Frequencies -- 3193.2948 3193.3374 3202.5281 Red. masses -- 1.0908 1.0908 1.0930 Frc consts -- 6.5534 6.5539 6.6046 IR Inten -- 32.4437 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 -0.03 -0.03 0.00 0.02 0.02 0.00 2 6 0.00 -0.03 -0.00 -0.00 0.03 -0.00 -0.01 0.02 -0.00 3 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 4 6 -0.02 -0.01 -0.00 0.02 0.01 0.00 0.03 0.03 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.02 -0.01 -0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 7 1 -0.28 0.09 0.00 0.28 -0.09 0.00 -0.12 0.04 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.03 -0.00 14 6 0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 15 6 0.00 -0.03 0.00 0.00 -0.03 -0.00 0.01 -0.02 -0.00 16 6 0.03 0.03 -0.00 0.03 0.03 0.00 -0.02 -0.02 0.00 17 6 0.02 -0.01 0.00 0.02 -0.01 -0.00 -0.01 0.01 -0.00 18 1 -0.28 0.09 -0.00 -0.28 0.09 0.00 0.12 -0.04 0.00 19 1 -0.31 -0.28 0.00 -0.30 -0.28 -0.00 0.25 0.22 -0.00 20 1 -0.07 0.33 -0.00 -0.07 0.33 0.00 -0.06 0.25 0.00 21 1 -0.23 0.07 -0.00 -0.23 0.07 0.00 0.18 -0.06 -0.00 22 1 0.20 0.17 0.00 0.20 0.17 -0.00 0.38 0.34 -0.00 23 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 24 1 0.04 -0.01 0.00 0.04 -0.01 -0.00 0.05 -0.01 0.00 25 1 0.04 -0.01 -0.00 -0.04 0.01 -0.00 -0.05 0.01 -0.00 26 1 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 27 1 0.20 0.17 -0.00 -0.20 -0.17 -0.00 -0.38 -0.34 -0.00 28 1 -0.23 0.07 -0.00 0.23 -0.07 -0.00 -0.18 0.06 -0.00 29 1 -0.07 0.33 0.00 0.07 -0.33 0.00 0.06 -0.25 0.00 30 1 -0.31 -0.28 -0.00 0.30 0.28 -0.00 -0.25 -0.22 -0.00 82 83 84 BU BU AG Frequencies -- 3202.6705 3210.5841 3210.7931 Red. masses -- 1.0929 1.0975 1.0976 Frc consts -- 6.6048 6.6654 6.6665 IR Inten -- 73.5157 68.9880 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.02 -0.02 -0.00 0.02 0.02 -0.00 2 6 0.01 -0.02 -0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 3 6 -0.02 0.01 0.00 0.03 -0.01 -0.00 -0.03 0.01 -0.00 4 6 -0.03 -0.03 -0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 7 1 0.13 -0.04 0.00 0.09 -0.03 -0.00 -0.10 0.03 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 -0.03 -0.03 0.00 0.02 0.02 -0.00 0.02 0.02 0.00 14 6 -0.02 0.01 -0.00 0.03 -0.01 0.00 0.03 -0.01 -0.00 15 6 0.01 -0.02 0.00 0.01 -0.04 -0.00 0.01 -0.04 0.00 16 6 -0.02 -0.02 -0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.00 17 6 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 18 1 0.13 -0.04 -0.00 0.09 -0.03 0.00 0.10 -0.03 -0.00 19 1 0.25 0.22 0.00 0.21 0.19 -0.00 0.22 0.19 0.00 20 1 -0.06 0.26 -0.00 -0.09 0.42 0.00 -0.09 0.42 -0.00 21 1 0.18 -0.06 0.00 -0.33 0.10 0.00 -0.33 0.10 0.00 22 1 0.38 0.34 0.00 -0.23 -0.21 -0.00 -0.23 -0.20 -0.00 23 1 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 24 1 0.08 -0.01 0.00 -0.03 0.00 -0.00 -0.03 0.00 -0.00 25 1 0.08 -0.01 -0.00 -0.03 0.00 0.00 0.03 -0.00 -0.00 26 1 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 27 1 0.38 0.34 -0.00 -0.23 -0.21 0.00 0.23 0.20 -0.00 28 1 0.18 -0.06 -0.00 -0.33 0.10 0.00 0.33 -0.10 0.00 29 1 -0.06 0.26 0.00 -0.09 0.42 -0.00 0.09 -0.42 -0.00 30 1 0.25 0.22 -0.00 0.21 0.19 0.00 -0.22 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 206.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 699.899698 12525.196935 13225.096633 X -0.008339 0.999965 0.000000 Y 0.999965 0.008339 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12375 0.00692 0.00655 Rotational constants (GHZ): 2.57857 0.14409 0.13646 Zero-point vibrational energy 653627.2 (Joules/Mol) 156.22064 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.15 54.67 68.94 75.30 197.46 (Kelvin) 237.95 239.26 326.23 436.01 443.37 465.17 595.19 595.61 663.63 687.36 728.68 769.19 892.33 912.16 914.43 932.24 1009.86 1013.87 1092.49 1114.21 1209.29 1215.66 1222.52 1239.14 1258.96 1295.87 1329.52 1334.01 1384.88 1385.04 1396.07 1426.02 1430.45 1459.55 1459.85 1490.97 1522.87 1523.86 1599.62 1602.33 1703.45 1716.54 1716.65 1750.65 1750.80 1786.38 1816.52 1819.71 1918.57 1933.61 1934.49 1968.09 1975.46 1980.37 2016.85 2150.47 2158.98 2222.27 2225.01 2344.38 2348.75 2376.72 2388.60 2418.53 2438.12 4521.93 4524.46 4540.38 4554.08 4569.81 4569.83 4580.04 4580.26 4594.44 4594.50 4607.72 4607.93 4619.31 4619.62 Zero-point correction= 0.248953 (Hartree/Particle) Thermal correction to Energy= 0.262425 Thermal correction to Enthalpy= 0.263369 Thermal correction to Gibbs Free Energy= 0.206877 Sum of electronic and zero-point Energies= -617.868429 Sum of electronic and thermal Energies= -617.854958 Sum of electronic and thermal Enthalpies= -617.854014 Sum of electronic and thermal Free Energies= -617.910506 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.674 52.578 118.898 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.874 Rotational 0.889 2.981 31.739 Vibrational 162.897 46.617 45.286 Vibration 1 0.593 1.986 6.541 Vibration 2 0.594 1.982 5.361 Vibration 3 0.595 1.978 4.902 Vibration 4 0.596 1.977 4.727 Vibration 5 0.614 1.916 2.842 Vibration 6 0.624 1.885 2.487 Vibration 7 0.624 1.884 2.477 Vibration 8 0.650 1.800 1.905 Vibration 9 0.694 1.668 1.400 Vibration 10 0.698 1.658 1.372 Vibration 11 0.708 1.629 1.293 Vibration 12 0.777 1.441 0.914 Vibration 13 0.778 1.440 0.913 Vibration 14 0.819 1.336 0.762 Vibration 15 0.834 1.299 0.716 Vibration 16 0.862 1.236 0.642 Vibration 17 0.890 1.173 0.577 Vibration 18 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.697409D-95 -95.156512 -219.105967 Total V=0 0.225953D+20 19.354018 44.564273 Vib (Bot) 0.311144-109 -109.507039 -252.149275 Vib (Bot) 1 0.988422D+01 0.994943 2.290940 Vib (Bot) 2 0.544577D+01 0.736059 1.694839 Vib (Bot) 3 0.431519D+01 0.635000 1.462141 Vib (Bot) 4 0.394914D+01 0.596502 1.373498 Vib (Bot) 5 0.148268D+01 0.171047 0.393850 Vib (Bot) 6 0.122035D+01 0.086484 0.199137 Vib (Bot) 7 0.121331D+01 0.083973 0.193355 Vib (Bot) 8 0.869872D+00 -0.060545 -0.139409 Vib (Bot) 9 0.626488D+00 -0.203088 -0.467626 Vib (Bot) 10 0.614283D+00 -0.211631 -0.487299 Vib (Bot) 11 0.580284D+00 -0.236359 -0.544237 Vib (Bot) 12 0.426497D+00 -0.370084 -0.852150 Vib (Bot) 13 0.426107D+00 -0.370482 -0.853066 Vib (Bot) 14 0.368376D+00 -0.433709 -0.998651 Vib (Bot) 15 0.350758D+00 -0.454993 -1.047660 Vib (Bot) 16 0.322647D+00 -0.491273 -1.131197 Vib (Bot) 17 0.297860D+00 -0.525987 -1.211130 Vib (Bot) 18 0.235746D+00 -0.627555 -1.444999 Vib (V=0) 0.100807D+06 5.003492 11.520965 Vib (V=0) 1 0.103969D+02 1.016902 2.341504 Vib (V=0) 2 0.596867D+01 0.775878 1.786525 Vib (V=0) 3 0.484406D+01 0.685209 1.577753 Vib (V=0) 4 0.448067D+01 0.651343 1.499772 Vib (V=0) 5 0.206472D+01 0.314860 0.724993 Vib (V=0) 6 0.181881D+01 0.259787 0.598181 Vib (V=0) 7 0.181230D+01 0.258230 0.594596 Vib (V=0) 8 0.150333D+01 0.177055 0.407685 Vib (V=0) 9 0.130155D+01 0.114462 0.263558 Vib (V=0) 10 0.129205D+01 0.111279 0.256230 Vib (V=0) 11 0.126598D+01 0.102428 0.235849 Vib (V=0) 12 0.115719D+01 0.063405 0.145995 Vib (V=0) 13 0.115694D+01 0.063310 0.145776 Vib (V=0) 14 0.112105D+01 0.049624 0.114264 Vib (V=0) 15 0.111076D+01 0.045621 0.105047 Vib (V=0) 16 0.109506D+01 0.039439 0.090813 Vib (V=0) 17 0.108200D+01 0.034226 0.078809 Vib (V=0) 18 0.105279D+01 0.022342 0.051443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116306D+09 8.065601 18.571733 Rotational 0.192719D+07 6.284925 14.471575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012213 0.000000000 -0.000006023 2 6 0.000005098 -0.000000000 0.000003048 3 6 0.000011625 0.000000000 -0.000003326 4 6 -0.000007691 -0.000000000 0.000023182 5 6 -0.000019797 0.000000000 -0.000015653 6 6 0.000000371 -0.000000000 0.000008667 7 1 0.000002003 0.000000000 -0.000002036 8 6 -0.000036254 0.000000000 -0.000040424 9 6 0.000023193 -0.000000000 0.000018383 10 6 -0.000023193 0.000000000 -0.000018383 11 6 0.000036254 -0.000000000 0.000040424 12 6 0.000019797 -0.000000000 0.000015653 13 6 0.000007691 0.000000000 -0.000023182 14 6 -0.000011625 -0.000000000 0.000003326 15 6 -0.000005098 0.000000000 -0.000003048 16 6 -0.000012213 -0.000000000 0.000006023 17 6 -0.000000371 0.000000000 -0.000008667 18 1 -0.000002003 -0.000000000 0.000002036 19 1 -0.000002686 -0.000000000 0.000002260 20 1 -0.000001975 0.000000000 -0.000002507 21 1 0.000000593 0.000000000 -0.000003898 22 1 0.000008745 0.000000000 -0.000001853 23 1 0.000000732 0.000000000 -0.000007909 24 1 0.000000642 -0.000000000 0.000000623 25 1 -0.000000642 0.000000000 -0.000000623 26 1 -0.000000732 -0.000000000 0.000007909 27 1 -0.000008745 -0.000000000 0.000001853 28 1 -0.000000593 -0.000000000 0.000003898 29 1 0.000001975 -0.000000000 0.000002507 30 1 0.000002686 0.000000000 -0.000002260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040424 RMS 0.000011245 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042985 RMS 0.000007625 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 --- 0.00154 0.00164 0.00985 0.01603 0.01604 Eigenvalues --- 0.01704 0.01704 0.01783 0.01783 0.02063 Eigenvalues --- 0.02165 0.02255 0.02270 0.02310 0.02312 Eigenvalues --- 0.02407 0.02420 0.02481 0.02623 0.02641 Eigenvalues --- 0.02650 0.02682 0.02690 0.02791 0.02809 Eigenvalues --- 0.02844 0.03010 0.11053 0.11068 0.11207 Eigenvalues --- 0.11542 0.11784 0.12050 0.12149 0.12325 Eigenvalues --- 0.12508 0.12517 0.12945 0.13126 0.13202 Eigenvalues --- 0.13807 0.15749 0.17128 0.17536 0.18917 Eigenvalues --- 0.19377 0.19380 0.19430 0.19479 0.19998 Eigenvalues --- 0.20184 0.23070 0.23110 0.29855 0.29873 Eigenvalues --- 0.32860 0.34010 0.34867 0.35149 0.35424 Eigenvalues --- 0.35698 0.35732 0.35751 0.35968 0.35971 Eigenvalues --- 0.35999 0.36036 0.36206 0.36221 0.36391 Eigenvalues --- 0.36984 0.37752 0.41908 0.41908 0.42839 Eigenvalues --- 0.42885 0.46479 0.46482 0.47048 0.47075 Eigenvalues --- 0.51262 0.51292 0.57586 0.58335 Angle between quadratic step and forces= 30.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006958 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.78D-08 for atom 29. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00001 0.00000 0.00001 0.00001 2.63718 R2 2.63251 -0.00001 0.00000 -0.00002 -0.00002 2.63249 R3 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R5 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R6 2.62832 -0.00002 0.00000 -0.00004 -0.00004 2.62828 R7 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R8 2.66450 0.00002 0.00000 0.00006 0.00006 2.66455 R9 2.05239 -0.00001 0.00000 -0.00002 -0.00002 2.05237 R10 2.66163 -0.00002 0.00000 -0.00004 -0.00004 2.66159 R11 2.76280 0.00001 0.00000 0.00002 0.00002 2.76283 R12 2.05552 0.00000 0.00000 0.00001 0.00001 2.05552 R13 2.55896 0.00004 0.00000 0.00008 0.00008 2.55904 R14 2.06108 -0.00001 0.00000 -0.00003 -0.00003 2.06105 R15 2.72541 0.00001 0.00000 0.00001 0.00001 2.72542 R16 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R17 2.55896 0.00004 0.00000 0.00008 0.00008 2.55904 R18 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R19 2.76280 0.00001 0.00000 0.00002 0.00002 2.76283 R20 2.06108 -0.00001 0.00000 -0.00003 -0.00003 2.06105 R21 2.66450 0.00002 0.00000 0.00006 0.00006 2.66455 R22 2.66163 -0.00002 0.00000 -0.00004 -0.00004 2.66159 R23 2.62832 -0.00002 0.00000 -0.00004 -0.00004 2.62828 R24 2.05239 -0.00001 0.00000 -0.00002 -0.00002 2.05237 R25 2.64305 -0.00000 0.00000 0.00000 0.00000 2.64305 R26 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R27 2.63718 0.00001 0.00000 0.00001 0.00001 2.63718 R28 2.05325 -0.00000 0.00000 -0.00000 -0.00000 2.05325 R29 2.63251 -0.00001 0.00000 -0.00002 -0.00002 2.63249 R30 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R31 2.05552 0.00000 0.00000 0.00001 0.00001 2.05552 A1 2.09613 0.00000 0.00000 0.00001 0.00001 2.09614 A2 2.09726 0.00000 0.00000 0.00002 0.00002 2.09727 A3 2.08980 -0.00001 0.00000 -0.00003 -0.00003 2.08977 A4 2.08371 0.00000 0.00000 0.00001 0.00001 2.08372 A5 2.10058 0.00000 0.00000 0.00002 0.00002 2.10060 A6 2.09890 -0.00000 0.00000 -0.00002 -0.00002 2.09888 A7 2.10313 -0.00001 0.00000 -0.00001 -0.00001 2.10312 A8 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09357 A9 2.08648 0.00000 0.00000 0.00001 0.00001 2.08649 A10 2.11107 0.00000 0.00000 -0.00000 -0.00000 2.11107 A11 2.07981 -0.00001 0.00000 -0.00004 -0.00004 2.07977 A12 2.09231 0.00001 0.00000 0.00005 0.00005 2.09235 A13 2.05415 0.00000 0.00000 0.00001 0.00001 2.05416 A14 2.15505 0.00000 0.00000 0.00001 0.00001 2.15506 A15 2.07398 -0.00000 0.00000 -0.00002 -0.00002 2.07397 A16 2.11818 -0.00000 0.00000 -0.00001 -0.00001 2.11818 A17 2.08898 0.00000 0.00000 0.00002 0.00002 2.08900 A18 2.07602 -0.00000 0.00000 -0.00001 -0.00001 2.07601 A19 2.22954 -0.00002 0.00000 -0.00009 -0.00009 2.22944 A20 2.00423 0.00001 0.00000 0.00004 0.00004 2.00427 A21 2.04942 0.00001 0.00000 0.00006 0.00006 2.04948 A22 2.15994 0.00001 0.00000 0.00005 0.00005 2.15998 A23 2.09513 -0.00001 0.00000 -0.00004 -0.00004 2.09509 A24 2.02812 -0.00000 0.00000 -0.00001 -0.00001 2.02811 A25 2.15994 0.00001 0.00000 0.00005 0.00005 2.15998 A26 2.02812 -0.00000 0.00000 -0.00001 -0.00001 2.02811 A27 2.09513 -0.00001 0.00000 -0.00004 -0.00004 2.09509 A28 2.22954 -0.00002 0.00000 -0.00009 -0.00009 2.22944 A29 2.04942 0.00001 0.00000 0.00006 0.00006 2.04948 A30 2.00423 0.00001 0.00000 0.00004 0.00004 2.00427 A31 2.15505 0.00000 0.00000 0.00001 0.00001 2.15506 A32 2.07398 -0.00000 0.00000 -0.00002 -0.00002 2.07397 A33 2.05415 0.00000 0.00000 0.00001 0.00001 2.05416 A34 2.11107 0.00000 0.00000 -0.00000 -0.00000 2.11107 A35 2.09231 0.00001 0.00000 0.00005 0.00005 2.09235 A36 2.07981 -0.00001 0.00000 -0.00004 -0.00004 2.07977 A37 2.10313 -0.00001 0.00000 -0.00001 -0.00001 2.10312 A38 2.08648 0.00000 0.00000 0.00001 0.00001 2.08649 A39 2.09358 0.00000 0.00000 -0.00000 -0.00000 2.09357 A40 2.08371 0.00000 0.00000 0.00001 0.00001 2.08372 A41 2.09890 -0.00000 0.00000 -0.00002 -0.00002 2.09888 A42 2.10058 0.00000 0.00000 0.00002 0.00002 2.10060 A43 2.09613 0.00000 0.00000 0.00001 0.00001 2.09614 A44 2.09726 0.00000 0.00000 0.00002 0.00002 2.09727 A45 2.08980 -0.00001 0.00000 -0.00003 -0.00003 2.08977 A46 2.11818 -0.00000 0.00000 -0.00001 -0.00001 2.11818 A47 2.07602 -0.00000 0.00000 -0.00001 -0.00001 2.07601 A48 2.08898 0.00000 0.00000 0.00002 0.00002 2.08900 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D45 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D56 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D57 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D64 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D66 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.123353D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3986 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3908 -DE/DX = 0.0 ! ! R7 R(3,28) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.41 -DE/DX = 0.0 ! ! R9 R(4,27) 1.0861 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R11 R(5,8) 1.462 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3541 -DE/DX = 0.0 ! ! R14 R(8,26) 1.0907 -DE/DX = 0.0 ! ! R15 R(9,10) 1.4422 -DE/DX = 0.0 ! ! R16 R(9,25) 1.0896 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3541 -DE/DX = 0.0 ! ! R18 R(10,24) 1.0896 -DE/DX = 0.0 ! ! R19 R(11,12) 1.462 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0907 -DE/DX = 0.0 ! ! R21 R(12,13) 1.41 -DE/DX = 0.0 ! ! R22 R(12,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3908 -DE/DX = 0.0 ! ! R24 R(13,22) 1.0861 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3986 -DE/DX = 0.0 ! ! R26 R(14,21) 1.087 -DE/DX = 0.0 ! ! R27 R(15,16) 1.3955 -DE/DX = 0.0 ! ! R28 R(15,20) 1.0865 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3931 -DE/DX = 0.0 ! ! R30 R(16,19) 1.0869 -DE/DX = 0.0 ! ! R31 R(17,18) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0994 -DE/DX = 0.0 ! ! A2 A(2,1,30) 120.1639 -DE/DX = 0.0 ! ! A3 A(6,1,30) 119.7366 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3877 -DE/DX = 0.0 ! ! A5 A(1,2,29) 120.3543 -DE/DX = 0.0 ! ! A6 A(3,2,29) 120.258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5004 -DE/DX = 0.0 ! ! A8 A(2,3,28) 119.9531 -DE/DX = 0.0 ! ! A9 A(4,3,28) 119.5465 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.9554 -DE/DX = 0.0 ! ! A11 A(3,4,27) 119.1643 -DE/DX = 0.0 ! ! A12 A(5,4,27) 119.8803 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.6942 -DE/DX = 0.0 ! ! A14 A(4,5,8) 123.4753 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.8305 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.3629 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.6899 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.9472 -DE/DX = 0.0 ! ! A19 A(5,8,9) 127.7432 -DE/DX = 0.0 ! ! A20 A(5,8,26) 114.8337 -DE/DX = 0.0 ! ! A21 A(9,8,26) 117.4231 -DE/DX = 0.0 ! ! A22 A(8,9,10) 123.7552 -DE/DX = 0.0 ! ! A23 A(8,9,25) 120.0422 -DE/DX = 0.0 ! ! A24 A(10,9,25) 116.2026 -DE/DX = 0.0 ! ! A25 A(9,10,11) 123.7552 -DE/DX = 0.0 ! ! A26 A(9,10,24) 116.2026 -DE/DX = 0.0 ! ! A27 A(11,10,24) 120.0422 -DE/DX = 0.0 ! ! A28 A(10,11,12) 127.7432 -DE/DX = 0.0 ! ! A29 A(10,11,23) 117.4231 -DE/DX = 0.0 ! ! A30 A(12,11,23) 114.8337 -DE/DX = 0.0 ! ! A31 A(11,12,13) 123.4753 -DE/DX = 0.0 ! ! A32 A(11,12,17) 118.8305 -DE/DX = 0.0 ! ! A33 A(13,12,17) 117.6942 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.9554 -DE/DX = 0.0 ! ! A35 A(12,13,22) 119.8803 -DE/DX = 0.0 ! ! A36 A(14,13,22) 119.1643 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.5004 -DE/DX = 0.0 ! ! A38 A(13,14,21) 119.5465 -DE/DX = 0.0 ! ! A39 A(15,14,21) 119.9531 -DE/DX = 0.0 ! ! A40 A(14,15,16) 119.3877 -DE/DX = 0.0 ! ! A41 A(14,15,20) 120.258 -DE/DX = 0.0 ! ! A42 A(16,15,20) 120.3543 -DE/DX = 0.0 ! ! A43 A(15,16,17) 120.0994 -DE/DX = 0.0 ! ! A44 A(15,16,19) 120.1639 -DE/DX = 0.0 ! ! A45 A(17,16,19) 119.7366 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.3629 -DE/DX = 0.0 ! ! A47 A(12,17,18) 118.9472 -DE/DX = 0.0 ! ! A48 A(16,17,18) 119.6899 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,29) 180.0 -DE/DX = 0.0 ! ! D3 D(30,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(30,1,2,29) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(30,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(30,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,28) 180.0 -DE/DX = 0.0 ! ! D11 D(29,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(29,2,3,28) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,27) 180.0 -DE/DX = 0.0 ! ! D15 D(28,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(28,3,4,27) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(27,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(27,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,26) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,26) 0.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,25) 0.0 -DE/DX = 0.0 ! ! D31 D(26,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(26,8,9,25) 180.0 -DE/DX = 0.0 ! ! D33 D(8,9,10,11) -180.0 -DE/DX = 0.0 ! ! D34 D(8,9,10,24) 0.0 -DE/DX = 0.0 ! ! D35 D(25,9,10,11) 0.0 -DE/DX = 0.0 ! ! D36 D(25,9,10,24) 180.0 -DE/DX = 0.0 ! ! D37 D(9,10,11,12) 180.0 -DE/DX = 0.0 ! ! D38 D(9,10,11,23) 0.0 -DE/DX = 0.0 ! ! D39 D(24,10,11,12) 0.0 -DE/DX = 0.0 ! ! D40 D(24,10,11,23) 180.0 -DE/DX = 0.0 ! ! D41 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D42 D(10,11,12,17) 180.0 -DE/DX = 0.0 ! ! D43 D(23,11,12,13) 180.0 -DE/DX = 0.0 ! ! D44 D(23,11,12,17) 0.0 -DE/DX = 0.0 ! ! D45 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D46 D(11,12,13,22) 0.0 -DE/DX = 0.0 ! ! D47 D(17,12,13,14) 0.0 -DE/DX = 0.0 ! ! D48 D(17,12,13,22) 180.0 -DE/DX = 0.0 ! ! D49 D(11,12,17,16) 180.0 -DE/DX = 0.0 ! ! D50 D(11,12,17,18) 0.0 -DE/DX = 0.0 ! ! D51 D(13,12,17,16) 0.0 -DE/DX = 0.0 ! ! D52 D(13,12,17,18) 180.0 -DE/DX = 0.0 ! ! D53 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D54 D(12,13,14,21) 180.0 -DE/DX = 0.0 ! ! D55 D(22,13,14,15) 180.0 -DE/DX = 0.0 ! ! D56 D(22,13,14,21) 0.0 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D58 D(13,14,15,20) 180.0 -DE/DX = 0.0 ! ! D59 D(21,14,15,16) -180.0 -DE/DX = 0.0 ! ! D60 D(21,14,15,20) 0.0 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D62 D(14,15,16,19) 180.0 -DE/DX = 0.0 ! ! D63 D(20,15,16,17) 180.0 -DE/DX = 0.0 ! ! D64 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D65 D(15,16,17,12) 0.0 -DE/DX = 0.0 ! ! D66 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D67 D(19,16,17,12) 180.0 -DE/DX = 0.0 ! ! D68 D(19,16,17,18) 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 0.221168D+03 0.327737D+02 0.364657D+02 aniso 0.350562D+03 0.519479D+02 0.577998D+02 xx 0.431915D+03 0.640032D+02 0.712131D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.528509D+02 0.783169D+01 0.871393D+01 zx -0.607618D+02 -0.900397D+01 -0.100183D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.178739D+03 0.264863D+02 0.294700D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C16H14\BESSELMAN\22-Apr-202 4\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C16H14 (1E,3E)-1,4-diphenylbuta-1,3-diene\\0,1\C,0.0393928693,0.0 000000044,-0.0043148404\C,-0.0343634485,-0.0000000304,1.3892686452\C,1 .1463221975,-0.0000000466,2.1390533796\C,2.3846663602,-0.0000000282,1. 5058419315\C,2.4799063057,0.0000000069,0.0990702989\C,1.2798490311,0.0 000000227,-0.6382644461\H,1.3295724821,0.0000000498,-1.7248594396\C,3. 7510904745,0.0000000276,-0.623128547\C,5.0007546078,0.0000000172,-0.10 15457667\C,6.2021500156,0.0000000396,-0.8994542333\C,7.4518141488,0.00 00000293,-0.377871453\C,8.7229983177,0.0000000499,-1.1000702989\C,8.81 82382631,0.0000000851,-2.5068419315\C,10.0565824259,0.0000001034,-3.14 00533796\C,11.2372680719,0.0000000873,-2.3902686452\C,11.1635117541,0. 0000000525,-0.9966851596\C,9.9230555923,0.0000000341,-0.3627355539\H,9 .8733321412,0.000000007,0.7238594396\H,12.0730431114,0.0000000396,-0.4 016513155\H,12.2025647181,0.0000001017,-2.8890227499\H,10.1033161095,0 .0000001305,-4.2260298852\H,7.9152343712,0.0000000982,-3.1102862934\H, 7.5424826635,0.0000000025,0.7090293562\H,6.062048738,0.0000000662,-1.9 80003674\H,5.1408558854,-0.0000000093,0.979003674\H,3.6604219599,0.000 0000544,-1.7100293562\H,3.2876702522,-0.0000000413,2.1092862934\H,1.09 95885138,-0.0000000737,3.2250298852\H,-0.9996600947,-0.0000000449,1.88 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THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 11 minutes 42.3 seconds. Elapsed time: 0 days 0 hours 11 minutes 48.9 seconds. File lengths (MBytes): RWF= 148 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 08:45:14 2024.