Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610419/Gau-10530.inp" -scrdir="/scratch/webmo-5066/610419/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10531. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 6-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C20H16 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 C 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 8 A12 1 D11 0 H 14 B14 9 A13 8 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 13 A15 14 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 8 D16 0 H 8 B19 1 A18 2 D17 0 H 6 B20 5 A19 4 D18 0 H 5 B21 4 A20 3 D19 0 H 4 B22 5 A21 6 D20 0 H 3 B23 4 A22 5 D21 0 H 1 B24 2 A23 3 D22 0 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 H 31 B31 30 A30 29 D29 0 H 30 B32 29 A31 28 D30 0 H 29 B33 28 A32 27 D31 0 H 28 B34 27 A33 26 D32 0 H 27 B35 26 A34 1 D33 0 Variables: B1 1.51175 B2 1.33302 B3 1.34749 B4 1.35096 B5 1.34764 B6 1.33321 B7 1.61845 B8 1.50936 B9 1.34521 B10 1.34211 B11 1.34099 B12 1.34119 B13 1.3458 B14 1.10236 B15 1.10412 B16 1.10383 B17 1.10407 B18 1.10102 B19 1.11517 B20 1.10218 B21 1.10369 B22 1.10399 B23 1.10231 B24 1.11515 B25 1.50948 B26 1.34528 B27 1.34228 B28 1.3411 B29 1.34096 B30 1.34214 B31 1.10265 B32 1.10391 B33 1.10398 B34 1.10396 B35 1.10098 A1 141.22438 A2 114.73642 A3 122.07284 A4 122.14644 A5 114.72333 A6 84.45349 A7 115.27826 A8 121.03427 A9 121.34886 A10 120.01307 A11 119.44111 A12 121.08125 A13 120.33316 A14 120.05887 A15 120.29482 A16 120.05815 A17 120.19911 A18 114.63389 A19 122.66823 A20 119.12313 A21 119.18443 A22 122.79153 A23 109.48578 A24 117.2659 A25 121.69358 A26 121.27378 A27 120.03854 A28 119.47628 A29 119.99541 A30 118.57638 A31 119.95187 A32 120.25899 A33 120.11353 A34 120.40783 D1 -179.42895 D2 0.21792 D3 0.52958 D4 0.06809 D5 178.44662 D6 -117.28444 D7 142.54989 D8 179.28841 D9 -0.50298 D10 -0.55087 D11 -39.87686 D12 0.2837 D13 -179.71584 D14 179.65674 D15 179.89432 D16 -0.29117 D17 108.75412 D18 -179.5845 D19 -179.55053 D20 -179.52158 D21 -179.45141 D22 63.74764 D23 -67.28497 D24 39.872 D25 179.53884 D26 -0.49097 D27 -0.47099 D28 0.35411 D29 -179.15595 D30 -179.32067 D31 -179.85721 D32 179.83547 D33 -0.17388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 estimate D2E/DX2 ! ! R2 R(1,8) 1.6185 estimate D2E/DX2 ! ! R3 R(1,25) 1.1152 estimate D2E/DX2 ! ! R4 R(1,26) 1.5095 estimate D2E/DX2 ! ! R5 R(2,3) 1.333 estimate D2E/DX2 ! ! R6 R(2,7) 1.3254 estimate D2E/DX2 ! ! R7 R(3,4) 1.3475 estimate D2E/DX2 ! ! R8 R(3,24) 1.1023 estimate D2E/DX2 ! ! R9 R(4,5) 1.351 estimate D2E/DX2 ! ! R10 R(4,23) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3476 estimate D2E/DX2 ! ! R12 R(5,22) 1.1037 estimate D2E/DX2 ! ! R13 R(6,7) 1.3332 estimate D2E/DX2 ! ! R14 R(6,21) 1.1022 estimate D2E/DX2 ! ! R15 R(7,8) 1.5125 estimate D2E/DX2 ! ! R16 R(8,9) 1.5094 estimate D2E/DX2 ! ! R17 R(8,20) 1.1152 estimate D2E/DX2 ! ! R18 R(9,10) 1.3452 estimate D2E/DX2 ! ! R19 R(9,14) 1.3458 estimate D2E/DX2 ! ! R20 R(10,11) 1.3421 estimate D2E/DX2 ! ! R21 R(10,19) 1.101 estimate D2E/DX2 ! ! R22 R(11,12) 1.341 estimate D2E/DX2 ! ! R23 R(11,18) 1.1041 estimate D2E/DX2 ! ! R24 R(12,13) 1.3412 estimate D2E/DX2 ! ! R25 R(12,17) 1.1038 estimate D2E/DX2 ! ! R26 R(13,14) 1.3423 estimate D2E/DX2 ! ! R27 R(13,16) 1.1041 estimate D2E/DX2 ! ! R28 R(14,15) 1.1024 estimate D2E/DX2 ! ! R29 R(26,27) 1.3453 estimate D2E/DX2 ! ! R30 R(26,31) 1.3457 estimate D2E/DX2 ! ! R31 R(27,28) 1.3423 estimate D2E/DX2 ! ! R32 R(27,36) 1.101 estimate D2E/DX2 ! ! R33 R(28,29) 1.3411 estimate D2E/DX2 ! ! R34 R(28,35) 1.104 estimate D2E/DX2 ! ! R35 R(29,30) 1.341 estimate D2E/DX2 ! ! R36 R(29,34) 1.104 estimate D2E/DX2 ! ! R37 R(30,31) 1.3421 estimate D2E/DX2 ! ! R38 R(30,33) 1.1039 estimate D2E/DX2 ! ! R39 R(31,32) 1.1026 estimate D2E/DX2 ! ! A1 A(2,1,8) 84.4535 estimate D2E/DX2 ! ! A2 A(2,1,25) 109.4858 estimate D2E/DX2 ! ! A3 A(2,1,26) 117.2659 estimate D2E/DX2 ! ! A4 A(8,1,25) 115.1073 estimate D2E/DX2 ! ! A5 A(8,1,26) 114.0738 estimate D2E/DX2 ! ! A6 A(25,1,26) 113.4099 estimate D2E/DX2 ! ! A7 A(1,2,3) 141.2244 estimate D2E/DX2 ! ! A8 A(1,2,7) 95.575 estimate D2E/DX2 ! ! A9 A(3,2,7) 123.1788 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.7364 estimate D2E/DX2 ! ! A11 A(2,3,24) 122.4712 estimate D2E/DX2 ! ! A12 A(4,3,24) 122.7915 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.0728 estimate D2E/DX2 ! ! A14 A(3,4,23) 118.7427 estimate D2E/DX2 ! ! A15 A(5,4,23) 119.1844 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.1464 estimate D2E/DX2 ! ! A17 A(4,5,22) 119.1231 estimate D2E/DX2 ! ! A18 A(6,5,22) 118.7304 estimate D2E/DX2 ! ! A19 A(5,6,7) 114.7233 estimate D2E/DX2 ! ! A20 A(5,6,21) 122.6682 estimate D2E/DX2 ! ! A21 A(7,6,21) 122.6075 estimate D2E/DX2 ! ! A22 A(2,7,6) 123.1093 estimate D2E/DX2 ! ! A23 A(2,7,8) 95.5446 estimate D2E/DX2 ! ! A24 A(6,7,8) 141.3268 estimate D2E/DX2 ! ! A25 A(1,8,7) 84.4256 estimate D2E/DX2 ! ! A26 A(1,8,9) 115.2783 estimate D2E/DX2 ! ! A27 A(1,8,20) 114.6339 estimate D2E/DX2 ! ! A28 A(7,8,9) 116.7815 estimate D2E/DX2 ! ! A29 A(7,8,20) 109.5746 estimate D2E/DX2 ! ! A30 A(9,8,20) 113.1156 estimate D2E/DX2 ! ! A31 A(8,9,10) 121.0343 estimate D2E/DX2 ! ! A32 A(8,9,14) 121.0812 estimate D2E/DX2 ! ! A33 A(10,9,14) 117.8418 estimate D2E/DX2 ! ! A34 A(9,10,11) 121.3489 estimate D2E/DX2 ! ! A35 A(9,10,19) 120.1991 estimate D2E/DX2 ! ! A36 A(11,10,19) 118.4507 estimate D2E/DX2 ! ! A37 A(10,11,12) 120.0131 estimate D2E/DX2 ! ! A38 A(10,11,18) 120.0582 estimate D2E/DX2 ! ! A39 A(12,11,18) 119.9276 estimate D2E/DX2 ! ! A40 A(11,12,13) 119.4411 estimate D2E/DX2 ! ! A41 A(11,12,17) 120.2596 estimate D2E/DX2 ! ! A42 A(13,12,17) 120.2948 estimate D2E/DX2 ! ! A43 A(12,13,14) 120.0511 estimate D2E/DX2 ! ! A44 A(12,13,16) 119.8882 estimate D2E/DX2 ! ! A45 A(14,13,16) 120.0589 estimate D2E/DX2 ! ! A46 A(9,14,13) 121.2796 estimate D2E/DX2 ! ! A47 A(9,14,15) 120.3332 estimate D2E/DX2 ! ! A48 A(13,14,15) 118.3866 estimate D2E/DX2 ! ! A49 A(1,26,27) 121.6936 estimate D2E/DX2 ! ! A50 A(1,26,31) 120.3977 estimate D2E/DX2 ! ! A51 A(27,26,31) 117.8787 estimate D2E/DX2 ! ! A52 A(26,27,28) 121.2738 estimate D2E/DX2 ! ! A53 A(26,27,36) 120.4078 estimate D2E/DX2 ! ! A54 A(28,27,36) 118.3178 estimate D2E/DX2 ! ! A55 A(27,28,29) 120.0385 estimate D2E/DX2 ! ! A56 A(27,28,35) 120.1135 estimate D2E/DX2 ! ! A57 A(29,28,35) 119.8471 estimate D2E/DX2 ! ! A58 A(28,29,30) 119.4763 estimate D2E/DX2 ! ! A59 A(28,29,34) 120.259 estimate D2E/DX2 ! ! A60 A(30,29,34) 120.2619 estimate D2E/DX2 ! ! A61 A(29,30,31) 119.9954 estimate D2E/DX2 ! ! A62 A(29,30,33) 119.9519 estimate D2E/DX2 ! ! A63 A(31,30,33) 120.0519 estimate D2E/DX2 ! ! A64 A(26,31,30) 121.3165 estimate D2E/DX2 ! ! A65 A(26,31,32) 120.107 estimate D2E/DX2 ! ! A66 A(30,31,32) 118.5764 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 178.4466 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 0.2811 estimate D2E/DX2 ! ! D3 D(25,1,2,3) 63.7476 estimate D2E/DX2 ! ! D4 D(25,1,2,7) -114.4178 estimate D2E/DX2 ! ! D5 D(26,1,2,3) -67.285 estimate D2E/DX2 ! ! D6 D(26,1,2,7) 114.5495 estimate D2E/DX2 ! ! D7 D(2,1,8,7) -0.2464 estimate D2E/DX2 ! ! D8 D(2,1,8,9) -117.2844 estimate D2E/DX2 ! ! D9 D(2,1,8,20) 108.7541 estimate D2E/DX2 ! ! D10 D(25,1,8,7) 108.6955 estimate D2E/DX2 ! ! D11 D(25,1,8,9) -8.3426 estimate D2E/DX2 ! ! D12 D(25,1,8,20) -142.304 estimate D2E/DX2 ! ! D13 D(26,1,8,7) -117.6811 estimate D2E/DX2 ! ! D14 D(26,1,8,9) 125.2808 estimate D2E/DX2 ! ! D15 D(26,1,8,20) -8.6807 estimate D2E/DX2 ! ! D16 D(2,1,26,27) 39.872 estimate D2E/DX2 ! ! D17 D(2,1,26,31) -142.164 estimate D2E/DX2 ! ! D18 D(8,1,26,27) 136.2545 estimate D2E/DX2 ! ! D19 D(8,1,26,31) -45.7815 estimate D2E/DX2 ! ! D20 D(25,1,26,27) -89.3304 estimate D2E/DX2 ! ! D21 D(25,1,26,31) 88.6335 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -179.429 estimate D2E/DX2 ! ! D23 D(1,2,3,24) 0.2416 estimate D2E/DX2 ! ! D24 D(7,2,3,4) -1.6106 estimate D2E/DX2 ! ! D25 D(7,2,3,24) 178.0599 estimate D2E/DX2 ! ! D26 D(1,2,7,6) -179.013 estimate D2E/DX2 ! ! D27 D(1,2,7,8) -0.3008 estimate D2E/DX2 ! ! D28 D(3,2,7,6) 2.3596 estimate D2E/DX2 ! ! D29 D(3,2,7,8) -178.9282 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 0.2179 estimate D2E/DX2 ! ! D31 D(2,3,4,23) -179.7311 estimate D2E/DX2 ! ! D32 D(24,3,4,5) -179.4514 estimate D2E/DX2 ! ! D33 D(24,3,4,23) 0.5995 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.5296 estimate D2E/DX2 ! ! D35 D(3,4,5,22) -179.5505 estimate D2E/DX2 ! ! D36 D(23,4,5,6) -179.5216 estimate D2E/DX2 ! ! D37 D(23,4,5,22) 0.3983 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 0.0681 estimate D2E/DX2 ! ! D39 D(4,5,6,21) -179.5845 estimate D2E/DX2 ! ! D40 D(22,5,6,7) -179.8521 estimate D2E/DX2 ! ! D41 D(22,5,6,21) 0.4953 estimate D2E/DX2 ! ! D42 D(5,6,7,2) -1.4576 estimate D2E/DX2 ! ! D43 D(5,6,7,8) -179.4061 estimate D2E/DX2 ! ! D44 D(21,6,7,2) 178.1952 estimate D2E/DX2 ! ! D45 D(21,6,7,8) 0.2467 estimate D2E/DX2 ! ! D46 D(2,7,8,1) 0.281 estimate D2E/DX2 ! ! D47 D(2,7,8,9) 115.8333 estimate D2E/DX2 ! ! D48 D(2,7,8,20) -113.9102 estimate D2E/DX2 ! ! D49 D(6,7,8,1) 178.5546 estimate D2E/DX2 ! ! D50 D(6,7,8,9) -65.893 estimate D2E/DX2 ! ! D51 D(6,7,8,20) 64.3634 estimate D2E/DX2 ! ! D52 D(1,8,9,10) 142.5499 estimate D2E/DX2 ! ! D53 D(1,8,9,14) -39.8769 estimate D2E/DX2 ! ! D54 D(7,8,9,10) 45.7721 estimate D2E/DX2 ! ! D55 D(7,8,9,14) -136.6546 estimate D2E/DX2 ! ! D56 D(20,8,9,10) -82.8002 estimate D2E/DX2 ! ! D57 D(20,8,9,14) 94.7731 estimate D2E/DX2 ! ! D58 D(8,9,10,11) 179.2884 estimate D2E/DX2 ! ! D59 D(8,9,10,19) -0.2912 estimate D2E/DX2 ! ! D60 D(14,9,10,11) 1.6388 estimate D2E/DX2 ! ! D61 D(14,9,10,19) -177.9408 estimate D2E/DX2 ! ! D62 D(8,9,14,13) -179.418 estimate D2E/DX2 ! ! D63 D(8,9,14,15) 0.2837 estimate D2E/DX2 ! ! D64 D(10,9,14,13) -1.7696 estimate D2E/DX2 ! ! D65 D(10,9,14,15) 177.9321 estimate D2E/DX2 ! ! D66 D(9,10,11,12) -0.503 estimate D2E/DX2 ! ! D67 D(9,10,11,18) 179.8943 estimate D2E/DX2 ! ! D68 D(19,10,11,12) 179.0838 estimate D2E/DX2 ! ! D69 D(19,10,11,18) -0.519 estimate D2E/DX2 ! ! D70 D(10,11,12,13) -0.5509 estimate D2E/DX2 ! ! D71 D(10,11,12,17) -179.7864 estimate D2E/DX2 ! ! D72 D(18,11,12,13) 179.0524 estimate D2E/DX2 ! ! D73 D(18,11,12,17) -0.1832 estimate D2E/DX2 ! ! D74 D(11,12,13,14) 0.4215 estimate D2E/DX2 ! ! D75 D(11,12,13,16) -179.0975 estimate D2E/DX2 ! ! D76 D(17,12,13,14) 179.6567 estimate D2E/DX2 ! ! D77 D(17,12,13,16) 0.1378 estimate D2E/DX2 ! ! D78 D(12,13,14,9) 0.766 estimate D2E/DX2 ! ! D79 D(12,13,14,15) -178.9413 estimate D2E/DX2 ! ! D80 D(16,13,14,9) -179.7158 estimate D2E/DX2 ! ! D81 D(16,13,14,15) 0.5768 estimate D2E/DX2 ! ! D82 D(1,26,27,28) 179.5388 estimate D2E/DX2 ! ! D83 D(1,26,27,36) -0.1739 estimate D2E/DX2 ! ! D84 D(31,26,27,28) 1.5255 estimate D2E/DX2 ! ! D85 D(31,26,27,36) -178.1872 estimate D2E/DX2 ! ! D86 D(1,26,31,30) -179.6853 estimate D2E/DX2 ! ! D87 D(1,26,31,32) 0.1979 estimate D2E/DX2 ! ! D88 D(27,26,31,30) -1.6451 estimate D2E/DX2 ! ! D89 D(27,26,31,32) 178.2381 estimate D2E/DX2 ! ! D90 D(26,27,28,29) -0.491 estimate D2E/DX2 ! ! D91 D(26,27,28,35) 179.8355 estimate D2E/DX2 ! ! D92 D(36,27,28,29) 179.2276 estimate D2E/DX2 ! ! D93 D(36,27,28,35) -0.446 estimate D2E/DX2 ! ! D94 D(27,28,29,30) -0.471 estimate D2E/DX2 ! ! D95 D(27,28,29,34) -179.8572 estimate D2E/DX2 ! ! D96 D(35,28,29,30) 179.2034 estimate D2E/DX2 ! ! D97 D(35,28,29,34) -0.1828 estimate D2E/DX2 ! ! D98 D(28,29,30,31) 0.3541 estimate D2E/DX2 ! ! D99 D(28,29,30,33) -179.3207 estimate D2E/DX2 ! ! D100 D(34,29,30,31) 179.7403 estimate D2E/DX2 ! ! D101 D(34,29,30,33) 0.0655 estimate D2E/DX2 ! ! D102 D(29,30,31,26) 0.729 estimate D2E/DX2 ! ! D103 D(29,30,31,32) -179.156 estimate D2E/DX2 ! ! D104 D(33,30,31,26) -179.5966 estimate D2E/DX2 ! ! D105 D(33,30,31,32) 0.5185 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= 216 maximum allowed number of steps= 216. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511753 3 6 0 0.834832 0.000000 2.550980 4 6 0 0.233884 -0.012197 3.756986 5 6 0 -1.110581 -0.027819 3.888404 6 6 0 -1.935114 -0.042735 2.822551 7 6 0 -1.318484 -0.042230 1.640517 8 6 0 -1.610282 -0.043668 0.156429 9 6 0 -2.279115 -1.275233 -0.403996 10 6 0 -3.332920 -1.835370 0.216759 11 6 0 -3.941223 -2.922123 -0.283434 12 6 0 -3.507059 -3.465901 -1.429764 13 6 0 -2.470872 -2.908044 -2.073128 14 6 0 -1.871461 -1.819662 -1.565285 15 1 0 -1.033774 -1.373146 -2.125737 16 1 0 -2.116859 -3.340838 -3.025198 17 1 0 -4.006554 -4.357612 -1.846645 18 1 0 -4.803480 -3.365496 0.244677 19 1 0 -3.720177 -1.401025 1.151435 20 1 0 -2.130267 0.902441 -0.123023 21 1 0 -3.032990 -0.048809 2.919727 22 1 0 -1.551404 -0.029780 4.900237 23 1 0 0.863417 -0.008424 4.663883 24 1 0 1.930471 0.003921 2.429939 25 1 0 0.465009 -0.942848 -0.371985 26 6 0 0.518118 1.237688 -0.691523 27 6 0 1.593020 1.905092 -0.234421 28 6 0 2.052079 2.999643 -0.861276 29 6 0 1.443449 3.442506 -1.971221 30 6 0 0.382252 2.778233 -2.451615 31 6 0 -0.067077 1.683547 -1.818291 32 1 0 -0.932594 1.147287 -2.241542 33 1 0 -0.117809 3.129375 -3.370987 34 1 0 1.819365 4.340983 -2.491021 35 1 0 2.934248 3.534191 -0.467877 36 1 0 2.121985 1.559034 0.667022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511753 0.000000 3 C 2.684109 1.333018 0.000000 4 C 3.764279 2.257415 1.347494 0.000000 5 C 4.043989 2.623477 2.360955 1.350963 0.000000 6 C 3.422468 2.337666 2.783555 2.361918 1.347635 7 C 2.105108 1.325430 2.338268 2.624918 2.257527 8 C 1.618451 2.105188 3.422625 4.045485 3.765314 9 C 2.642687 3.238932 4.478254 5.022369 4.620196 10 C 3.811026 4.019197 5.117355 5.345957 4.656931 11 C 4.914506 5.224436 6.275620 6.498014 5.813240 12 C 5.133825 5.741469 6.834531 7.268088 6.770999 13 C 4.342786 5.235772 6.384887 7.049247 6.759139 14 C 3.043625 4.035059 5.251555 6.002164 5.790714 15 H 2.733675 4.023128 5.220048 6.169731 6.163254 16 H 4.979369 6.018822 7.139148 7.912260 7.732178 17 H 6.200916 6.805887 7.859192 8.262241 7.747552 18 H 5.870251 6.000455 6.959608 6.996853 6.168819 19 H 4.138646 3.991543 4.966860 4.934809 4.023268 20 H 2.316802 2.832831 4.093471 4.634679 4.242250 21 H 4.210251 3.344219 3.885666 3.372656 2.152773 22 H 5.140046 3.726871 3.348734 2.120044 1.103692 23 H 4.743139 3.268253 2.113113 1.103987 2.120946 24 H 3.103439 2.137709 1.102312 2.154001 3.372851 25 H 1.115154 2.157236 3.093454 4.238860 4.633646 26 C 1.509477 2.579679 3.485112 4.629496 5.022937 27 C 2.494402 3.035822 3.458711 4.631909 5.295592 28 C 3.735061 4.340525 4.703513 5.805632 6.459675 29 C 4.221387 5.105439 5.715904 6.797822 7.273337 30 C 3.724931 4.855202 5.740153 6.808469 7.092130 31 C 2.478914 3.732027 4.768469 5.835225 6.048474 32 H 2.685239 4.034008 5.235296 6.219921 6.244100 33 H 4.601132 5.800691 6.765368 7.797510 7.978234 34 H 5.325355 6.178707 6.725712 7.778272 8.268499 35 H 4.617275 5.001925 5.100152 6.141524 6.930061 36 H 2.716308 2.765318 2.763449 3.947351 4.831655 6 7 8 9 10 6 C 0.000000 7 C 1.333205 0.000000 8 C 2.685837 1.512502 0.000000 9 C 3.471021 2.573546 1.509359 0.000000 10 C 3.457969 3.049654 2.486226 1.345212 0.000000 11 C 4.686415 4.344436 3.729915 2.342943 1.342109 12 C 5.680780 5.092937 4.222020 2.712762 2.323789 13 C 5.697781 4.830326 3.730442 2.342829 2.671580 14 C 4.734408 3.707049 2.487302 1.345800 2.304732 15 H 5.202688 4.004631 2.703360 2.127170 3.314666 16 H 6.716150 5.769498 4.609848 3.341220 3.775649 17 H 6.686585 6.165107 5.325837 3.816588 3.327631 18 H 5.090549 5.013747 4.608561 3.341017 2.122407 19 H 2.797147 2.802437 2.698909 2.124111 1.101019 20 H 3.099652 2.159043 1.115168 2.200765 3.009558 21 H 1.102185 2.139148 3.108044 3.622096 3.253889 22 H 2.112861 3.268055 4.744194 5.496872 5.326248 23 H 3.350143 3.728616 5.141748 6.096204 6.381527 24 H 3.885752 3.343804 4.208092 5.233357 5.998703 25 H 4.095834 2.835864 2.322623 2.764366 3.945565 26 C 4.472867 3.232600 2.625068 3.771201 5.009905 27 C 5.058343 3.972948 3.769824 5.013646 6.201573 28 C 6.222889 5.183884 4.869328 6.102697 7.316948 29 C 6.822158 5.728552 5.099566 6.210534 7.446941 30 C 6.414426 5.252909 4.328419 5.263668 6.496772 31 C 5.292166 4.062964 3.043727 3.955720 5.214397 32 H 5.297757 4.078509 2.761865 3.325401 4.549840 33 H 7.191994 6.051105 4.973765 5.733659 6.917915 34 H 7.845198 6.791779 6.164141 7.259138 8.486781 35 H 6.879826 5.943219 5.817525 7.093222 8.281202 36 H 4.865390 3.917725 4.093797 5.343204 6.440552 11 12 13 14 15 11 C 0.000000 12 C 1.340995 0.000000 13 C 2.316276 1.341195 0.000000 14 C 2.672541 2.324576 1.342302 0.000000 15 H 3.774475 3.313780 2.103314 1.102362 0.000000 16 H 3.319773 2.119836 1.104116 2.122626 2.419486 17 H 2.123329 1.103827 2.123878 3.328510 4.221652 18 H 1.104069 2.120034 3.320021 3.776546 4.878422 19 H 2.102724 3.312359 3.772224 3.312639 4.237616 20 H 4.234688 4.762935 4.294034 3.091431 3.223579 21 H 4.397847 5.551517 5.780987 4.959880 5.586362 22 H 6.399010 7.463272 7.599846 6.716330 7.171952 23 H 7.486665 8.257587 8.056836 7.040076 7.180581 24 H 7.099360 7.516895 6.937505 5.808782 5.606893 25 H 4.831175 4.823072 3.921133 2.766199 2.346733 26 C 6.111978 6.234645 5.294336 3.977554 3.358838 27 C 7.343858 7.502481 6.562191 5.258100 4.606948 28 C 8.445169 8.545786 7.538332 6.254238 5.499331 29 C 8.505987 8.516267 7.460683 6.232481 5.417658 30 C 7.475794 7.426986 6.373172 5.196675 4.398326 31 C 6.211037 6.204937 5.189016 3.948707 3.220621 32 H 5.426428 5.344937 4.340550 3.184584 2.525120 33 H 7.795646 7.665052 6.608462 5.552370 4.760497 34 H 9.529455 9.510231 8.433811 7.241044 6.397273 35 H 9.433457 9.561222 8.561224 7.277560 6.525003 36 H 7.599120 7.831515 6.968325 5.687389 5.133810 16 17 18 19 20 16 H 0.000000 17 H 2.448216 0.000000 18 H 4.232094 2.448064 0.000000 19 H 4.876245 4.220415 2.419690 0.000000 20 H 5.140838 5.844612 5.049412 3.075388 0.000000 21 H 6.857032 6.498609 4.614210 2.329715 3.313324 22 H 8.607866 8.383216 6.586139 4.542841 5.141718 23 H 8.894323 9.220576 7.931773 5.940199 5.718941 24 H 7.571447 8.518239 7.840563 5.961398 4.880015 25 H 4.410888 5.816366 5.831507 4.477333 3.194140 26 C 5.775123 7.287959 7.098251 5.321883 2.729382 27 C 7.005099 8.554294 8.302038 6.409451 3.857536 28 C 7.890773 9.581607 9.420022 7.532318 4.736590 29 C 7.733073 9.516296 9.501748 7.737816 4.758068 30 C 6.634574 8.399279 8.479811 6.875906 3.905597 31 C 5.559018 7.212204 7.223724 5.628409 2.782231 32 H 4.707426 6.317363 6.444396 5.077085 2.445913 33 H 6.780813 8.573268 8.787029 7.345330 4.422498 34 H 8.648096 10.489142 10.523114 8.770670 5.747223 35 H 8.906155 10.599825 10.391624 8.441558 5.717897 36 H 7.457146 8.881679 8.508316 6.567150 4.374578 21 22 23 24 25 21 H 0.000000 22 H 2.473434 0.000000 23 H 4.269157 2.426455 0.000000 24 H 4.987847 4.269305 2.475735 0.000000 25 H 4.885762 5.718037 5.137299 3.300716 0.000000 26 C 5.225569 6.095669 5.509301 3.641490 2.204464 27 C 5.930122 6.324228 5.309167 3.290462 3.066283 28 C 7.031854 7.440264 6.402247 4.452104 4.278017 29 C 7.493274 8.260924 7.501331 5.606360 4.769301 30 C 6.964722 8.103931 7.656846 5.824376 4.263584 31 C 5.852052 7.090652 6.763665 4.985860 3.045138 32 H 5.699211 7.264532 7.228154 5.597067 3.133241 33 H 7.627071 8.969315 8.681459 6.900337 5.090843 34 H 8.490690 9.224768 8.427563 6.560358 5.851791 35 H 7.740910 7.851091 6.570649 4.676293 5.113728 36 H 5.850950 5.825654 4.473904 2.358587 3.175613 26 27 28 29 30 26 C 0.000000 27 C 1.345282 0.000000 28 C 2.342293 1.342283 0.000000 29 C 2.712026 2.324325 1.341095 0.000000 30 C 2.343003 2.672879 2.316576 1.340961 0.000000 31 C 1.345678 2.305135 2.671855 2.323578 1.342137 32 H 2.124923 3.313839 3.774206 3.314617 2.105454 33 H 3.341019 3.776751 3.320225 2.120123 1.103905 34 H 3.816002 3.328218 2.123539 1.103977 2.123449 35 H 3.340903 2.123054 1.103960 2.119182 3.319545 36 H 2.126334 1.100981 2.101412 3.311828 3.773461 31 32 33 34 35 31 C 0.000000 32 H 1.102650 0.000000 33 H 2.122229 2.422436 0.000000 34 H 3.327641 4.223176 2.448465 0.000000 35 H 3.775772 4.878081 4.231664 2.446832 0.000000 36 H 3.314253 4.237892 4.877311 4.219484 2.418473 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566355 -0.045233 0.606415 2 6 0 0.465427 1.458843 0.492533 3 6 0 0.950311 2.576822 1.032853 4 6 0 0.461726 3.716221 0.504843 5 6 0 -0.451307 3.711651 -0.490874 6 6 0 -0.938685 2.568224 -1.011603 7 6 0 -0.449998 1.454261 -0.465977 8 6 0 -0.545719 -0.051659 -0.569440 9 6 0 -1.869644 -0.675891 -0.201033 10 6 0 -3.027932 -0.164056 -0.654894 11 6 0 -4.207833 -0.722348 -0.342802 12 6 0 -4.248063 -1.818859 0.428113 13 6 0 -3.101661 -2.354960 0.872144 14 6 0 -1.926960 -1.789953 0.551800 15 1 0 -1.000811 -2.263483 0.916792 16 1 0 -3.125410 -3.266325 1.494978 17 1 0 -5.216016 -2.283416 0.684409 18 1 0 -5.145795 -0.283469 -0.725662 19 1 0 -3.023937 0.726656 -1.302086 20 1 0 -0.167619 -0.382546 -1.565007 21 1 0 -1.678604 2.554403 -1.828389 22 1 0 -0.812994 4.673974 -0.892435 23 1 0 0.821952 4.681876 0.900488 24 1 0 1.688734 2.566677 1.851217 25 1 0 0.197675 -0.368010 1.608143 26 6 0 1.878360 -0.681764 0.216555 27 6 0 3.058588 -0.119151 0.533276 28 6 0 4.220455 -0.697210 0.190294 29 6 0 4.220324 -1.863021 -0.472594 30 6 0 3.053082 -2.447430 -0.779495 31 6 0 1.897142 -1.861955 -0.429700 32 1 0 0.951347 -2.369885 -0.681327 33 1 0 3.043993 -3.412658 -1.315087 34 1 0 5.173804 -2.342831 -0.754414 35 1 0 5.178024 -0.217304 0.457652 36 1 0 3.091851 0.831145 1.088245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4704011 0.2840549 0.1914635 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1401.5809940479 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 2.68D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.666763012 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19842 -10.19828 -10.18058 -10.18009 -10.17728 Alpha occ. eigenvalues -- -10.17703 -10.17650 -10.17599 -10.17509 -10.17487 Alpha occ. eigenvalues -- -10.17469 -10.17438 -10.17334 -10.17295 -10.17285 Alpha occ. eigenvalues -- -10.17247 -10.17237 -10.17196 -10.16758 -10.16663 Alpha occ. eigenvalues -- -0.90507 -0.87680 -0.87511 -0.82478 -0.77171 Alpha occ. eigenvalues -- -0.75524 -0.75407 -0.75123 -0.74997 -0.68492 Alpha occ. eigenvalues -- -0.65345 -0.61434 -0.60634 -0.60361 -0.58972 Alpha occ. eigenvalues -- -0.57769 -0.55234 -0.52627 -0.52091 -0.49674 Alpha occ. eigenvalues -- -0.47266 -0.45873 -0.45774 -0.45658 -0.44158 Alpha occ. eigenvalues -- -0.43777 -0.43113 -0.41879 -0.41414 -0.40175 Alpha occ. eigenvalues -- -0.40049 -0.39739 -0.37589 -0.37491 -0.37153 Alpha occ. eigenvalues -- -0.35037 -0.34579 -0.33910 -0.33472 -0.32231 Alpha occ. eigenvalues -- -0.31206 -0.30959 -0.25640 -0.25494 -0.25301 Alpha occ. eigenvalues -- -0.24690 -0.24249 -0.23886 Alpha virt. eigenvalues -- 0.00177 0.00978 0.01268 0.01299 0.02014 Alpha virt. eigenvalues -- 0.02589 0.08167 0.08894 0.09301 0.11872 Alpha virt. eigenvalues -- 0.12949 0.13279 0.14193 0.14635 0.15385 Alpha virt. eigenvalues -- 0.15953 0.16712 0.17514 0.18573 0.18851 Alpha virt. eigenvalues -- 0.19193 0.19450 0.20997 0.22203 0.22408 Alpha virt. eigenvalues -- 0.23369 0.23729 0.28034 0.29734 0.30177 Alpha virt. eigenvalues -- 0.31107 0.32000 0.33546 0.34000 0.34691 Alpha virt. eigenvalues -- 0.34905 0.36465 0.36996 0.38803 0.39651 Alpha virt. eigenvalues -- 0.39823 0.44073 0.44664 0.49219 0.50361 Alpha virt. eigenvalues -- 0.51603 0.52174 0.52918 0.53515 0.55280 Alpha virt. eigenvalues -- 0.55936 0.56514 0.57188 0.57324 0.57650 Alpha virt. eigenvalues -- 0.59116 0.59181 0.59424 0.59730 0.60743 Alpha virt. eigenvalues -- 0.60958 0.61489 0.61581 0.61964 0.62310 Alpha virt. eigenvalues -- 0.62848 0.62967 0.63285 0.63380 0.63432 Alpha virt. eigenvalues -- 0.63692 0.63781 0.65759 0.65799 0.67051 Alpha virt. eigenvalues -- 0.67133 0.68158 0.68387 0.69088 0.69293 Alpha virt. eigenvalues -- 0.71774 0.72043 0.76476 0.76674 0.79051 Alpha virt. eigenvalues -- 0.80226 0.80839 0.81451 0.82345 0.82846 Alpha virt. eigenvalues -- 0.82941 0.83430 0.84229 0.84544 0.85607 Alpha virt. eigenvalues -- 0.85746 0.86192 0.87734 0.88482 0.89599 Alpha virt. eigenvalues -- 0.89634 0.90303 0.92058 0.92569 0.93503 Alpha virt. eigenvalues -- 0.94956 0.95188 0.98385 0.98466 0.99163 Alpha virt. eigenvalues -- 0.99352 1.01426 1.01948 1.04590 1.06055 Alpha virt. eigenvalues -- 1.07013 1.07414 1.11431 1.12729 1.13344 Alpha virt. eigenvalues -- 1.15002 1.15294 1.16157 1.16995 1.20146 Alpha virt. eigenvalues -- 1.20844 1.21483 1.23076 1.23887 1.25424 Alpha virt. eigenvalues -- 1.26638 1.28622 1.28741 1.30297 1.33882 Alpha virt. eigenvalues -- 1.39674 1.40055 1.42398 1.42760 1.44135 Alpha virt. eigenvalues -- 1.44259 1.46307 1.47736 1.48266 1.49994 Alpha virt. eigenvalues -- 1.50802 1.51503 1.51662 1.51847 1.52515 Alpha virt. eigenvalues -- 1.53054 1.53092 1.57292 1.59559 1.62528 Alpha virt. eigenvalues -- 1.67124 1.69659 1.71368 1.71546 1.80994 Alpha virt. eigenvalues -- 1.81985 1.82624 1.84473 1.86705 1.87376 Alpha virt. eigenvalues -- 1.88236 1.89534 1.91083 1.92086 1.92689 Alpha virt. eigenvalues -- 1.94284 1.94973 1.95153 1.96437 1.98296 Alpha virt. eigenvalues -- 1.99422 2.00219 2.00416 2.01760 2.08367 Alpha virt. eigenvalues -- 2.09276 2.09898 2.15550 2.15834 2.17156 Alpha virt. eigenvalues -- 2.18703 2.19138 2.19557 2.20680 2.21813 Alpha virt. eigenvalues -- 2.23180 2.23669 2.24093 2.24544 2.25157 Alpha virt. eigenvalues -- 2.27433 2.29025 2.29530 2.30291 2.30894 Alpha virt. eigenvalues -- 2.32768 2.33554 2.36166 2.36549 2.37444 Alpha virt. eigenvalues -- 2.37911 2.39443 2.40810 2.42800 2.47511 Alpha virt. eigenvalues -- 2.48400 2.52749 2.56293 2.58458 2.61950 Alpha virt. eigenvalues -- 2.62143 2.63402 2.63557 2.68826 2.69487 Alpha virt. eigenvalues -- 2.76942 2.77057 2.79690 2.80085 2.80596 Alpha virt. eigenvalues -- 2.80890 2.82600 2.83371 2.83986 2.85095 Alpha virt. eigenvalues -- 2.85668 2.87152 2.87851 2.90700 2.95719 Alpha virt. eigenvalues -- 2.96979 3.02313 3.03573 3.15467 3.16975 Alpha virt. eigenvalues -- 3.30975 3.56896 3.57083 3.59867 4.12982 Alpha virt. eigenvalues -- 4.13416 4.13621 4.13664 4.14058 4.15233 Alpha virt. eigenvalues -- 4.19117 4.20585 4.22670 4.30352 4.35198 Alpha virt. eigenvalues -- 4.36052 4.40731 4.41447 4.44100 4.48067 Alpha virt. eigenvalues -- 4.65450 4.76038 4.76854 4.95954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.576762 0.225356 -0.125538 0.009258 -0.001234 0.042862 2 C 0.225356 4.739864 0.513651 0.001984 -0.050432 -0.089749 3 C -0.125538 0.513651 5.185163 0.495262 -0.022158 -0.093820 4 C 0.009258 0.001984 0.495262 4.862275 0.567644 -0.021802 5 C -0.001234 -0.050432 -0.022158 0.567644 4.860614 0.495405 6 C 0.042862 -0.089749 -0.093820 -0.021802 0.495405 5.187150 7 C -0.034225 0.608354 -0.089535 -0.050964 0.001927 0.513134 8 C 0.187957 -0.032930 0.042486 -0.001221 0.009166 -0.126619 9 C -0.026433 -0.000352 -0.000592 0.000029 -0.000017 -0.005869 10 C 0.002423 -0.000200 -0.000015 0.000009 -0.000078 0.001180 11 C -0.000117 -0.000056 -0.000000 0.000000 -0.000003 0.000120 12 C -0.000005 -0.000001 0.000000 0.000000 0.000000 0.000002 13 C 0.000412 -0.000084 -0.000000 0.000000 -0.000000 0.000006 14 C -0.006454 0.001491 0.000007 -0.000001 0.000006 -0.000247 15 H 0.003798 0.000445 0.000008 -0.000000 0.000000 -0.000005 16 H -0.000001 0.000001 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 18 H 0.000001 0.000001 0.000000 -0.000000 -0.000000 -0.000002 19 H 0.000003 0.000427 0.000005 0.000001 0.000126 0.001921 20 H -0.023945 -0.006455 -0.001034 0.000077 -0.000105 0.000058 21 H -0.000501 0.006193 0.000808 0.004370 -0.045563 0.346040 22 H 0.000041 0.001536 0.005055 -0.039695 0.353709 -0.042458 23 H -0.000253 0.001819 -0.042288 0.353506 -0.039609 0.005016 24 H -0.004958 -0.040482 0.346300 -0.045629 0.004367 0.000805 25 H 0.325827 -0.018286 -0.000041 -0.000119 0.000077 -0.001023 26 C 0.297609 -0.027620 -0.005875 -0.000033 0.000027 -0.000599 27 C -0.063864 -0.008053 0.000519 -0.000099 0.000010 -0.000016 28 C 0.008997 0.000391 0.000155 -0.000002 0.000000 -0.000000 29 C 0.000530 -0.000015 0.000001 0.000000 0.000000 0.000000 30 C 0.008705 -0.000093 0.000005 -0.000000 0.000000 -0.000000 31 C -0.070938 0.000397 -0.000247 0.000005 -0.000001 0.000010 32 H -0.012616 -0.000099 -0.000004 0.000000 -0.000000 0.000007 33 H -0.000253 0.000001 -0.000000 0.000000 -0.000000 0.000000 34 H 0.000015 -0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000245 0.000007 -0.000002 -0.000000 -0.000000 0.000000 36 H -0.014330 0.002934 0.002754 0.000106 0.000001 -0.000002 7 8 9 10 11 12 1 C -0.034225 0.187957 -0.026433 0.002423 -0.000117 -0.000005 2 C 0.608354 -0.032930 -0.000352 -0.000200 -0.000056 -0.000001 3 C -0.089535 0.042486 -0.000592 -0.000015 -0.000000 0.000000 4 C -0.050964 -0.001221 0.000029 0.000009 0.000000 0.000000 5 C 0.001927 0.009166 -0.000017 -0.000078 -0.000003 0.000000 6 C 0.513134 -0.126619 -0.005869 0.001180 0.000120 0.000002 7 C 4.738803 0.228926 -0.029147 -0.007780 0.000380 -0.000011 8 C 0.228926 5.574296 0.298298 -0.064718 0.008704 0.000548 9 C -0.029147 0.298298 4.621267 0.551237 -0.008508 -0.043212 10 C -0.007780 -0.064718 0.551237 4.984767 0.531458 -0.038637 11 C 0.000380 0.008704 -0.008508 0.531458 4.844892 0.574360 12 C -0.000011 0.000548 -0.043212 -0.038637 0.574360 4.815278 13 C -0.000089 0.008896 -0.014256 -0.060532 -0.025550 0.575588 14 C -0.000395 -0.069307 0.569799 -0.043999 -0.063824 -0.037142 15 H -0.000121 -0.013098 -0.043456 0.007864 0.000632 0.005742 16 H 0.000001 -0.000251 0.003950 0.001403 0.005391 -0.045049 17 H -0.000000 0.000014 0.001238 0.005556 -0.045024 0.354916 18 H 0.000006 -0.000248 0.003928 -0.039909 0.352741 -0.045261 19 H 0.001938 -0.013265 -0.048445 0.350257 -0.050895 0.006018 20 H -0.018203 0.326261 -0.024829 -0.002488 -0.000159 0.000041 21 H -0.040496 -0.004969 0.000621 -0.001161 0.000005 0.000001 22 H 0.001834 -0.000251 0.000001 0.000003 0.000000 -0.000000 23 H 0.001551 0.000041 0.000000 -0.000000 -0.000000 0.000000 24 H 0.006262 -0.000492 0.000007 -0.000000 -0.000000 -0.000000 25 H -0.005868 -0.023596 0.000603 0.000341 -0.000031 -0.000003 26 C -0.000807 -0.026651 -0.000786 -0.000148 0.000003 -0.000000 27 C -0.000101 0.001896 -0.000143 0.000003 -0.000000 -0.000000 28 C -0.000073 -0.000109 0.000003 -0.000000 0.000000 0.000000 29 C -0.000001 0.000001 -0.000000 -0.000000 -0.000000 0.000000 30 C -0.000075 0.000327 0.000018 0.000000 -0.000000 -0.000000 31 C 0.001617 -0.007380 -0.000416 -0.000038 0.000000 0.000000 32 H 0.000461 0.003376 -0.001405 -0.000016 -0.000003 -0.000001 33 H 0.000001 -0.000001 -0.000001 0.000000 0.000000 -0.000000 34 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000001 0.000001 -0.000000 0.000000 -0.000000 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32 H 0.000066 0.001817 0.002799 -0.000003 -0.000000 0.000000 33 H 0.000000 -0.000001 -0.000003 -0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 35 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000003 -0.023945 -0.000501 0.000041 -0.000253 -0.004958 2 C 0.000427 -0.006455 0.006193 0.001536 0.001819 -0.040482 3 C 0.000005 -0.001034 0.000808 0.005055 -0.042288 0.346300 4 C 0.000001 0.000077 0.004370 -0.039695 0.353506 -0.045629 5 C 0.000126 -0.000105 -0.045563 0.353709 -0.039609 0.004367 6 C 0.001921 0.000058 0.346040 -0.042458 0.005016 0.000805 7 C 0.001938 -0.018203 -0.040496 0.001834 0.001551 0.006262 8 C -0.013265 0.326261 -0.004969 -0.000251 0.000041 -0.000492 9 C -0.048445 -0.024829 0.000621 0.000001 0.000000 0.000007 10 C 0.350257 -0.002488 -0.001161 0.000003 -0.000000 -0.000000 11 C -0.050895 -0.000159 0.000005 0.000000 -0.000000 -0.000000 12 C 0.006018 0.000041 0.000001 -0.000000 0.000000 -0.000000 13 C 0.000643 -0.000221 -0.000000 0.000000 0.000000 -0.000000 14 C 0.008072 -0.001494 -0.000012 -0.000000 0.000000 0.000000 15 H -0.000213 0.000270 -0.000000 -0.000000 0.000000 0.000000 16 H 0.000027 0.000003 -0.000000 -0.000000 0.000000 -0.000000 17 H -0.000247 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.007332 0.000003 -0.000007 0.000000 0.000000 -0.000000 19 H 0.626314 0.000990 0.003874 -0.000010 0.000000 0.000000 20 H 0.000990 0.580542 0.000933 0.000002 -0.000000 0.000013 21 H 0.003874 0.000933 0.607057 -0.005874 -0.000193 0.000031 22 H -0.000010 0.000002 -0.005874 0.614815 -0.007884 -0.000193 23 H 0.000000 -0.000000 -0.000193 -0.007884 0.614742 -0.005862 24 H 0.000000 0.000013 0.000031 -0.000193 -0.005862 0.607190 25 H 0.000015 0.002346 0.000012 -0.000000 0.000002 0.000950 26 C -0.000005 0.001566 0.000008 0.000000 0.000001 0.000621 27 C 0.000000 0.000437 -0.000000 -0.000000 0.000002 -0.001219 28 C 0.000000 -0.000043 -0.000000 -0.000000 0.000000 -0.000007 29 C -0.000000 -0.000003 0.000000 0.000000 -0.000000 0.000001 30 C 0.000000 -0.000177 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 0.003283 0.000000 0.000000 -0.000000 -0.000011 32 H -0.000001 0.000998 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000008 -0.000000 0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000006 36 H 0.000000 0.000020 -0.000000 0.000000 -0.000012 0.003741 25 26 27 28 29 30 1 C 0.325827 0.297609 -0.063864 0.008997 0.000530 0.008705 2 C -0.018286 -0.027620 -0.008053 0.000391 -0.000015 -0.000093 3 C -0.000041 -0.005875 0.000519 0.000155 0.000001 0.000005 4 C -0.000119 -0.000033 -0.000099 -0.000002 0.000000 -0.000000 5 C 0.000077 0.000027 0.000010 0.000000 0.000000 0.000000 6 C -0.001023 -0.000599 -0.000016 -0.000000 0.000000 -0.000000 7 C -0.005868 -0.000807 -0.000101 -0.000073 -0.000001 -0.000075 8 C -0.023596 -0.026651 0.001896 -0.000109 0.000001 0.000327 9 C 0.000603 -0.000786 -0.000143 0.000003 -0.000000 0.000018 10 C 0.000341 -0.000148 0.000003 -0.000000 -0.000000 0.000000 11 C -0.000031 0.000003 -0.000000 0.000000 -0.000000 -0.000000 12 C -0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000000 13 C -0.000109 0.000017 0.000000 -0.000000 -0.000000 -0.000000 14 C 0.002924 -0.000507 -0.000033 0.000000 0.000000 0.000002 15 H 0.001788 -0.001584 -0.000016 -0.000002 -0.000001 0.000054 16 H 0.000007 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H 0.000015 -0.000005 0.000000 0.000000 -0.000000 0.000000 20 H 0.002346 0.001566 0.000437 -0.000043 -0.000003 -0.000177 21 H 0.000012 0.000008 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 23 H 0.000002 0.000001 0.000002 0.000000 -0.000000 0.000000 24 H 0.000950 0.000621 -0.001219 -0.000007 0.000001 -0.000000 25 H 0.581422 -0.024400 -0.001583 -0.000168 0.000040 -0.000220 26 C -0.024400 4.622957 0.555717 -0.008436 -0.043474 -0.013122 27 C -0.001583 0.555717 4.986874 0.528573 -0.038555 -0.060767 28 C -0.000168 -0.008436 0.528573 4.848213 0.574671 -0.025196 29 C 0.000040 -0.043474 -0.038555 0.574671 4.816050 0.574579 30 C -0.000220 -0.013122 -0.060767 -0.025196 0.574579 4.847167 31 C -0.002332 0.564128 -0.044535 -0.064170 -0.037020 0.531317 32 H 0.000369 -0.044367 0.007844 0.000630 0.005756 -0.049332 33 H 0.000003 0.003947 0.001399 0.005404 -0.045097 0.352671 34 H -0.000000 0.001240 0.005565 -0.044988 0.354883 -0.045382 35 H 0.000003 0.003912 -0.039845 0.352780 -0.045305 0.005452 36 H 0.000786 -0.047084 0.349501 -0.051556 0.006055 0.000598 31 32 33 34 35 36 1 C -0.070938 -0.012616 -0.000253 0.000015 -0.000245 -0.014330 2 C 0.000397 -0.000099 0.000001 -0.000000 0.000007 0.002934 3 C -0.000247 -0.000004 -0.000000 0.000000 -0.000002 0.002754 4 C 0.000005 0.000000 0.000000 0.000000 -0.000000 0.000106 5 C -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000001 6 C 0.000010 0.000007 0.000000 -0.000000 0.000000 -0.000002 7 C 0.001617 0.000461 0.000001 -0.000000 0.000001 0.000509 8 C -0.007380 0.003376 -0.000001 0.000000 0.000001 0.000014 9 C -0.000416 -0.001405 -0.000001 0.000000 -0.000000 -0.000005 10 C -0.000038 -0.000016 0.000000 -0.000000 0.000000 0.000000 11 C 0.000000 -0.000003 0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 13 C -0.000007 0.000066 0.000000 0.000000 0.000000 0.000000 14 C -0.000605 0.001817 -0.000001 0.000000 0.000000 0.000000 15 H 0.001431 0.002799 -0.000003 -0.000000 0.000000 -0.000001 16 H -0.000001 -0.000003 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 H 0.000000 -0.000001 -0.000000 -0.000000 0.000000 0.000000 20 H 0.003283 0.000998 0.000008 -0.000000 0.000000 0.000020 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 0.000000 0.000000 -0.000012 24 H -0.000011 -0.000000 -0.000000 0.000000 -0.000006 0.003741 25 H -0.002332 0.000369 0.000003 -0.000000 0.000003 0.000786 26 C 0.564128 -0.044367 0.003947 0.001240 0.003912 -0.047084 27 C -0.044535 0.007844 0.001399 0.005565 -0.039845 0.349501 28 C -0.064170 0.000630 0.005404 -0.044988 0.352780 -0.051556 29 C -0.037020 0.005756 -0.045097 0.354883 -0.045305 0.006055 30 C 0.531317 -0.049332 0.352671 -0.045382 0.005452 0.000598 31 C 4.982296 0.348834 -0.040110 0.005616 0.001338 0.008184 32 H 0.348834 0.615802 -0.007317 -0.000241 0.000027 -0.000210 33 H -0.040110 -0.007317 0.615001 -0.007402 -0.000249 0.000027 34 H 0.005616 -0.000241 -0.007402 0.618252 -0.007359 -0.000247 35 H 0.001338 0.000027 -0.000249 -0.007359 0.614857 -0.007304 36 H 0.008184 -0.000210 0.000027 -0.000247 -0.007304 0.625222 Mulliken charges: 1 1 C -0.304646 2 C 0.170055 3 C -0.211031 4 C -0.134960 5 C -0.133880 6 C -0.211503 7 C 0.172184 8 C -0.306105 9 C 0.196871 10 C -0.176782 11 C -0.124517 12 C -0.123174 13 C -0.126562 14 C -0.184640 15 H 0.126702 16 H 0.122029 17 H 0.120358 18 H 0.122077 19 H 0.119783 20 H 0.161308 21 H 0.128823 22 H 0.119369 23 H 0.119422 24 H 0.128571 25 H 0.160266 26 C 0.193747 27 C -0.179510 28 C -0.125066 29 C -0.123095 30 C -0.126532 31 C -0.180647 32 H 0.126830 33 H 0.121971 34 H 0.120049 35 H 0.121938 36 H 0.120298 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.144380 2 C 0.170055 3 C -0.082460 4 C -0.015538 5 C -0.014510 6 C -0.082680 7 C 0.172184 8 C -0.144797 9 C 0.196871 10 C -0.057000 11 C -0.002440 12 C -0.002816 13 C -0.004533 14 C -0.057938 26 C 0.193747 27 C -0.059212 28 C -0.003128 29 C -0.003046 30 C -0.004562 31 C -0.053817 Electronic spatial extent (au): = 5645.1434 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0268 Y= -0.0156 Z= -0.0084 Tot= 0.0322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.9762 YY= -108.7198 ZZ= -113.9160 XY= 0.2443 XZ= 2.8872 YZ= -0.2234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2278 YY= 1.4842 ZZ= -3.7120 XY= 0.2443 XZ= 2.8872 YZ= -0.2234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3184 YYY= 8.9108 ZZZ= 0.3434 XYY= 0.9028 XXY= -7.9381 XXZ= -2.0757 XZZ= -1.4656 YZZ= 2.5169 YYZ= 0.4342 XYZ= 23.7160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4280.8254 YYYY= -2611.1962 ZZZZ= -436.5179 XXXY= 7.8883 XXXZ= 9.4098 YYYX= -3.9894 YYYZ= 0.2972 ZZZX= 13.1558 ZZZY= -2.1445 XXYY= -1196.6471 XXZZ= -867.0015 YYZZ= -521.6386 XXYZ= -0.1908 YYXZ= -16.6804 ZZXY= 1.5459 N-N= 1.401580994048D+03 E-N=-4.591592908678D+03 KE= 7.666685890412D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005258523 0.000562396 0.000270833 2 6 0.037913885 0.001949438 -0.051424962 3 6 0.065407430 0.000937689 -0.005432848 4 6 0.040305408 -0.000105428 0.059949241 5 6 -0.027786773 0.000144755 0.066572800 6 6 -0.064923411 -0.000963840 0.007433295 7 6 -0.047146488 -0.001472715 -0.042495414 8 6 0.004768740 -0.000965183 -0.000591202 9 6 0.020670904 0.049265338 0.017127173 10 6 -0.026283364 0.024651184 0.059437972 11 6 -0.053801877 -0.027398489 0.032881128 12 6 -0.032025079 -0.058431426 -0.027243516 13 6 0.021294552 -0.027215923 -0.059552477 14 6 0.052930914 0.025475872 -0.036963811 15 1 -0.005952226 -0.002798391 0.006043535 16 1 -0.002578612 0.004324192 0.008532608 17 1 0.004668521 0.007623784 0.003814139 18 1 0.007858343 0.004328813 -0.004131394 19 1 0.004524630 -0.002925463 -0.006738324 20 1 0.007763115 -0.010233330 -0.006029415 21 1 0.009463284 0.000029763 0.001978198 22 1 0.005134514 0.000094922 -0.007671636 23 1 -0.006710037 -0.000142273 -0.006646083 24 1 -0.008844001 -0.000041519 0.003903146 25 1 -0.008986414 0.010339156 -0.004707198 26 6 -0.013674091 -0.049515956 0.022339360 27 6 0.034840498 -0.019618802 0.057040960 28 6 0.054824413 0.033395090 0.023805375 29 6 0.024570252 0.059085716 -0.033559181 30 6 -0.030997186 0.021439116 -0.057675830 31 6 -0.054960967 -0.030929746 -0.029037139 32 1 0.006353055 0.003695635 0.004823698 33 1 0.003967701 -0.003573675 0.008177481 34 1 -0.003542694 -0.007763807 0.004783255 35 1 -0.007854539 -0.005205292 -0.002782187 36 1 -0.005933876 0.001958401 -0.006231579 ------------------------------------------------------------------- Cartesian Forces: Max 0.066572800 RMS 0.027845868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066349067 RMS 0.018396962 Search for a local minimum. Step number 1 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00641 0.00642 0.00947 0.01655 0.01906 Eigenvalues --- 0.01918 0.01919 0.02755 0.02767 0.02776 Eigenvalues --- 0.02816 0.02816 0.02828 0.02830 0.02833 Eigenvalues --- 0.02834 0.02848 0.02848 0.02859 0.02859 Eigenvalues --- 0.02862 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02869 0.02878 0.02883 0.02896 0.03195 Eigenvalues --- 0.03481 0.05210 0.06443 0.07200 0.07951 Eigenvalues --- 0.08640 0.10292 0.15999 0.15999 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 0.20896 0.21998 0.21998 0.22000 Eigenvalues --- 0.22000 0.22000 0.22162 0.22679 0.23465 Eigenvalues --- 0.23467 0.24610 0.24977 0.24984 0.28480 Eigenvalues --- 0.31096 0.31403 0.31415 0.32059 0.32060 Eigenvalues --- 0.33231 0.33236 0.33245 0.33246 0.33248 Eigenvalues --- 0.33254 0.33262 0.33277 0.33391 0.33422 Eigenvalues --- 0.33428 0.33442 0.33570 0.33574 0.47044 Eigenvalues --- 0.49928 0.49933 0.50270 0.50275 0.50716 Eigenvalues --- 0.54497 0.55363 0.56128 0.56134 0.56505 Eigenvalues --- 0.56514 0.56712 0.56713 0.56914 0.56926 Eigenvalues --- 0.57512 0.58256 RFO step: Lambda=-1.09454030D-01 EMin= 6.40581029D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.04915907 RMS(Int)= 0.00016360 Iteration 2 RMS(Cart)= 0.00018440 RMS(Int)= 0.00003560 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85680 0.01158 0.00000 0.02133 0.02134 2.87814 R2 3.05843 0.00940 0.00000 0.00443 0.00439 3.06282 R3 2.10734 -0.01092 0.00000 -0.01861 -0.01861 2.08873 R4 2.85250 0.00885 0.00000 0.01531 0.01531 2.86781 R5 2.51904 0.06635 0.00000 0.07019 0.07021 2.58925 R6 2.50470 0.05728 0.00000 0.06706 0.06712 2.57182 R7 2.54639 0.06244 0.00000 0.06834 0.06832 2.61471 R8 2.08307 -0.00922 0.00000 -0.01523 -0.01523 2.06784 R9 2.55295 0.05581 0.00000 0.06129 0.06126 2.61421 R10 2.08623 -0.00929 0.00000 -0.01540 -0.01540 2.07083 R11 2.54666 0.06234 0.00000 0.06824 0.06823 2.61489 R12 2.08568 -0.00908 0.00000 -0.01505 -0.01505 2.07062 R13 2.51939 0.06611 0.00000 0.06997 0.06998 2.58938 R14 2.08283 -0.00925 0.00000 -0.01528 -0.01528 2.06755 R15 2.85822 0.01182 0.00000 0.02192 0.02192 2.88014 R16 2.85228 0.00890 0.00000 0.01541 0.01541 2.86768 R17 2.10736 -0.01079 0.00000 -0.01839 -0.01839 2.08897 R18 2.54208 0.06215 0.00000 0.06798 0.06798 2.61006 R19 2.54319 0.06176 0.00000 0.06767 0.06767 2.61087 R20 2.53622 0.05991 0.00000 0.06489 0.06489 2.60110 R21 2.08062 -0.00847 0.00000 -0.01394 -0.01394 2.06669 R22 2.53411 0.06142 0.00000 0.06628 0.06628 2.60039 R23 2.08639 -0.00985 0.00000 -0.01634 -0.01634 2.07005 R24 2.53449 0.06082 0.00000 0.06566 0.06566 2.60015 R25 2.08593 -0.00971 0.00000 -0.01610 -0.01610 2.06983 R26 2.53658 0.06021 0.00000 0.06522 0.06522 2.60180 R27 2.08648 -0.00988 0.00000 -0.01639 -0.01639 2.07009 R28 2.08316 -0.00873 0.00000 -0.01442 -0.01442 2.06874 R29 2.54221 0.06133 0.00000 0.06707 0.06707 2.60929 R30 2.54296 0.06236 0.00000 0.06830 0.06830 2.61127 R31 2.53655 0.06023 0.00000 0.06524 0.06524 2.60179 R32 2.08055 -0.00857 0.00000 -0.01411 -0.01411 2.06645 R33 2.53430 0.06111 0.00000 0.06597 0.06596 2.60027 R34 2.08618 -0.00979 0.00000 -0.01623 -0.01623 2.06995 R35 2.53405 0.06142 0.00000 0.06628 0.06628 2.60033 R36 2.08621 -0.00978 0.00000 -0.01621 -0.01621 2.07000 R37 2.53627 0.05991 0.00000 0.06489 0.06489 2.60117 R38 2.08608 -0.00974 0.00000 -0.01616 -0.01616 2.06992 R39 2.08371 -0.00864 0.00000 -0.01427 -0.01427 2.06943 A1 1.47399 0.00877 0.00000 0.01176 0.01168 1.48567 A2 1.91089 -0.00026 0.00000 0.00791 0.00807 1.91895 A3 2.04668 -0.00099 0.00000 0.00573 0.00552 2.05219 A4 2.00900 -0.00491 0.00000 -0.01743 -0.01749 1.99151 A5 1.99096 0.00131 0.00000 0.01405 0.01395 2.00492 A6 1.97938 -0.00177 0.00000 -0.01505 -0.01505 1.96432 A7 2.46483 0.01266 0.00000 0.02014 0.02006 2.48489 A8 1.66810 -0.00867 0.00000 -0.01151 -0.01145 1.65665 A9 2.14988 -0.00399 0.00000 -0.00863 -0.00862 2.14126 A10 2.00253 0.00595 0.00000 0.01445 0.01447 2.01700 A11 2.13753 0.00005 0.00000 0.00101 0.00100 2.13853 A12 2.14312 -0.00600 0.00000 -0.01545 -0.01546 2.12765 A13 2.13057 -0.00203 0.00000 -0.00592 -0.00595 2.12462 A14 2.07245 0.00281 0.00000 0.00785 0.00786 2.08031 A15 2.08016 -0.00078 0.00000 -0.00193 -0.00191 2.07825 A16 2.13186 -0.00214 0.00000 -0.00619 -0.00623 2.12563 A17 2.07909 -0.00065 0.00000 -0.00157 -0.00155 2.07754 A18 2.07224 0.00278 0.00000 0.00776 0.00778 2.08001 A19 2.00230 0.00606 0.00000 0.01462 0.01464 2.01694 A20 2.14096 -0.00595 0.00000 -0.01524 -0.01525 2.12571 A21 2.13990 -0.00011 0.00000 0.00063 0.00062 2.14053 A22 2.14866 -0.00388 0.00000 -0.00849 -0.00848 2.14019 A23 1.66757 -0.00896 0.00000 -0.01195 -0.01188 1.65568 A24 2.46662 0.01283 0.00000 0.02045 0.02037 2.48699 A25 1.47351 0.00887 0.00000 0.01175 0.01168 1.48518 A26 2.01199 0.00068 0.00000 0.01156 0.01144 2.02343 A27 2.00074 -0.00475 0.00000 -0.01676 -0.01683 1.98391 A28 2.03822 -0.00087 0.00000 0.00681 0.00663 2.04485 A29 1.91244 -0.00047 0.00000 0.00726 0.00741 1.91984 A30 1.97424 -0.00138 0.00000 -0.01374 -0.01376 1.96048 A31 2.11245 -0.00000 0.00000 0.00003 0.00003 2.11247 A32 2.11327 -0.00005 0.00000 -0.00007 -0.00008 2.11319 A33 2.05673 0.00006 0.00000 0.00010 0.00010 2.05683 A34 2.11794 -0.00053 0.00000 -0.00115 -0.00114 2.11679 A35 2.09787 -0.00116 0.00000 -0.00328 -0.00328 2.09459 A36 2.06736 0.00168 0.00000 0.00444 0.00444 2.07179 A37 2.09462 0.00070 0.00000 0.00163 0.00163 2.09625 A38 2.09541 -0.00107 0.00000 -0.00276 -0.00276 2.09265 A39 2.09313 0.00037 0.00000 0.00114 0.00114 2.09427 A40 2.08464 -0.00051 0.00000 -0.00107 -0.00108 2.08356 A41 2.09893 0.00032 0.00000 0.00072 0.00072 2.09965 A42 2.09954 0.00019 0.00000 0.00038 0.00038 2.09992 A43 2.09529 0.00052 0.00000 0.00114 0.00113 2.09642 A44 2.09244 0.00051 0.00000 0.00152 0.00152 2.09397 A45 2.09542 -0.00102 0.00000 -0.00265 -0.00265 2.09278 A46 2.11673 -0.00023 0.00000 -0.00057 -0.00057 2.11616 A47 2.10021 -0.00167 0.00000 -0.00457 -0.00457 2.09564 A48 2.06624 0.00190 0.00000 0.00514 0.00514 2.07137 A49 2.12395 -0.00063 0.00000 -0.00123 -0.00123 2.12272 A50 2.10134 0.00046 0.00000 0.00098 0.00098 2.10232 A51 2.05737 0.00018 0.00000 0.00029 0.00029 2.05766 A52 2.11663 -0.00045 0.00000 -0.00109 -0.00109 2.11554 A53 2.10151 -0.00164 0.00000 -0.00454 -0.00454 2.09697 A54 2.06503 0.00210 0.00000 0.00564 0.00564 2.07067 A55 2.09507 0.00076 0.00000 0.00170 0.00169 2.09676 A56 2.09638 -0.00125 0.00000 -0.00321 -0.00321 2.09317 A57 2.09173 0.00049 0.00000 0.00152 0.00152 2.09325 A58 2.08525 -0.00060 0.00000 -0.00123 -0.00124 2.08401 A59 2.09892 0.00032 0.00000 0.00066 0.00066 2.09958 A60 2.09897 0.00029 0.00000 0.00059 0.00059 2.09956 A61 2.09431 0.00050 0.00000 0.00121 0.00121 2.09552 A62 2.09356 0.00043 0.00000 0.00125 0.00125 2.09481 A63 2.09530 -0.00093 0.00000 -0.00246 -0.00246 2.09284 A64 2.11737 -0.00036 0.00000 -0.00080 -0.00080 2.11657 A65 2.09626 -0.00132 0.00000 -0.00368 -0.00368 2.09258 A66 2.06955 0.00168 0.00000 0.00448 0.00448 2.07403 D1 3.11448 -0.00166 0.00000 -0.00637 -0.00640 3.10808 D2 0.00491 -0.00116 0.00000 -0.00560 -0.00563 -0.00072 D3 1.11261 0.00055 0.00000 0.00764 0.00760 1.12021 D4 -1.99697 0.00105 0.00000 0.00841 0.00837 -1.98859 D5 -1.17434 0.00428 0.00000 0.01639 0.01641 -1.15794 D6 1.99927 0.00478 0.00000 0.01716 0.01717 2.01644 D7 -0.00430 0.00094 0.00000 0.00483 0.00494 0.00064 D8 -2.04700 -0.00245 0.00000 -0.00992 -0.00989 -2.05689 D9 1.89812 0.00416 0.00000 0.01721 0.01723 1.91535 D10 1.89709 0.00442 0.00000 0.01800 0.01801 1.91510 D11 -0.14561 0.00104 0.00000 0.00325 0.00318 -0.14243 D12 -2.48367 0.00765 0.00000 0.03038 0.03029 -2.45338 D13 -2.05392 -0.00210 0.00000 -0.00854 -0.00853 -2.06245 D14 2.18656 -0.00549 0.00000 -0.02329 -0.02336 2.16320 D15 -0.15151 0.00112 0.00000 0.00385 0.00376 -0.14775 D16 0.69590 -0.00515 0.00000 -0.01031 -0.01034 0.68555 D17 -2.48123 -0.00492 0.00000 -0.00901 -0.00904 -2.49027 D18 2.37809 0.00591 0.00000 0.01510 0.01514 2.39323 D19 -0.79904 0.00615 0.00000 0.01640 0.01644 -0.78260 D20 -1.55911 -0.00200 0.00000 -0.01240 -0.01240 -1.57151 D21 1.54695 -0.00177 0.00000 -0.01109 -0.01110 1.53585 D22 -3.13163 -0.00020 0.00000 -0.00256 -0.00258 -3.13421 D23 0.00422 0.00006 0.00000 -0.00098 -0.00098 0.00324 D24 -0.02811 -0.00072 0.00000 -0.00331 -0.00332 -0.03143 D25 3.10773 -0.00046 0.00000 -0.00172 -0.00172 3.10601 D26 -3.12437 0.00104 0.00000 0.00531 0.00530 -3.11906 D27 -0.00525 0.00125 0.00000 0.00603 0.00602 0.00077 D28 0.04118 0.00097 0.00000 0.00516 0.00513 0.04631 D29 -3.12289 0.00118 0.00000 0.00587 0.00584 -3.11704 D30 0.00380 -0.00003 0.00000 -0.00032 -0.00032 0.00348 D31 -3.13690 0.00015 0.00000 0.00075 0.00076 -3.13614 D32 -3.13202 -0.00030 0.00000 -0.00197 -0.00197 -3.13399 D33 0.01046 -0.00013 0.00000 -0.00090 -0.00089 0.00957 D34 0.00924 0.00038 0.00000 0.00205 0.00206 0.01130 D35 -3.13375 0.00016 0.00000 0.00082 0.00083 -3.13292 D36 -3.13324 0.00020 0.00000 0.00098 0.00098 -3.13226 D37 0.00695 -0.00002 0.00000 -0.00025 -0.00024 0.00671 D38 0.00119 -0.00001 0.00000 -0.00011 -0.00011 0.00108 D39 -3.13434 -0.00039 0.00000 -0.00232 -0.00232 -3.13666 D40 -3.13901 0.00021 0.00000 0.00112 0.00113 -3.13788 D41 0.00864 -0.00017 0.00000 -0.00109 -0.00109 0.00756 D42 -0.02544 -0.00074 0.00000 -0.00353 -0.00354 -0.02898 D43 -3.13123 -0.00046 0.00000 -0.00371 -0.00373 -3.13495 D44 3.11009 -0.00038 0.00000 -0.00137 -0.00137 3.10873 D45 0.00431 -0.00010 0.00000 -0.00155 -0.00155 0.00275 D46 0.00490 -0.00116 0.00000 -0.00560 -0.00562 -0.00072 D47 2.02167 0.00404 0.00000 0.01438 0.01440 2.03607 D48 -1.98811 0.00084 0.00000 0.00776 0.00773 -1.98038 D49 3.11637 -0.00144 0.00000 -0.00558 -0.00560 3.11077 D50 -1.15005 0.00375 0.00000 0.01440 0.01442 -1.13563 D51 1.12335 0.00056 0.00000 0.00778 0.00776 1.13111 D52 2.48796 0.00601 0.00000 0.01574 0.01578 2.50374 D53 -0.69598 0.00629 0.00000 0.01734 0.01737 -0.67861 D54 0.79887 -0.00492 0.00000 -0.00902 -0.00906 0.78982 D55 -2.38507 -0.00464 0.00000 -0.00743 -0.00746 -2.39254 D56 -1.44514 -0.00206 0.00000 -0.01259 -0.01259 -1.45772 D57 1.65410 -0.00178 0.00000 -0.01099 -0.01099 1.64311 D58 3.12917 -0.00017 0.00000 -0.00084 -0.00084 3.12833 D59 -0.00508 -0.00046 0.00000 -0.00236 -0.00235 -0.00743 D60 0.02860 -0.00044 0.00000 -0.00238 -0.00238 0.02622 D61 -3.10565 -0.00073 0.00000 -0.00390 -0.00389 -3.10955 D62 -3.13143 0.00027 0.00000 0.00141 0.00141 -3.13002 D63 0.00495 0.00035 0.00000 0.00181 0.00181 0.00676 D64 -0.03088 0.00054 0.00000 0.00295 0.00295 -0.02793 D65 3.10550 0.00062 0.00000 0.00336 0.00336 3.10886 D66 -0.00878 0.00012 0.00000 0.00065 0.00065 -0.00813 D67 3.13975 -0.00013 0.00000 -0.00069 -0.00069 3.13906 D68 3.12560 0.00039 0.00000 0.00211 0.00211 3.12771 D69 -0.00906 0.00014 0.00000 0.00077 0.00077 -0.00829 D70 -0.00961 0.00011 0.00000 0.00059 0.00059 -0.00903 D71 -3.13786 -0.00026 0.00000 -0.00138 -0.00138 -3.13925 D72 3.12505 0.00035 0.00000 0.00191 0.00191 3.12697 D73 -0.00320 -0.00001 0.00000 -0.00006 -0.00006 -0.00325 D74 0.00736 -0.00000 0.00000 -0.00002 -0.00002 0.00733 D75 -3.12584 -0.00033 0.00000 -0.00176 -0.00177 -3.12761 D76 3.13560 0.00037 0.00000 0.00195 0.00195 3.13755 D77 0.00240 0.00004 0.00000 0.00021 0.00021 0.00261 D78 0.01337 -0.00034 0.00000 -0.00181 -0.00181 0.01156 D79 -3.12312 -0.00041 0.00000 -0.00217 -0.00217 -3.12529 D80 -3.13663 -0.00000 0.00000 -0.00004 -0.00004 -3.13668 D81 0.01007 -0.00007 0.00000 -0.00041 -0.00041 0.00966 D82 3.13354 -0.00021 0.00000 -0.00112 -0.00112 3.13242 D83 -0.00303 -0.00056 0.00000 -0.00292 -0.00292 -0.00595 D84 0.02663 -0.00044 0.00000 -0.00241 -0.00241 0.02422 D85 -3.10995 -0.00079 0.00000 -0.00421 -0.00421 -3.11416 D86 -3.13610 0.00036 0.00000 0.00183 0.00183 -3.13427 D87 0.00345 0.00038 0.00000 0.00196 0.00196 0.00542 D88 -0.02871 0.00056 0.00000 0.00305 0.00305 -0.02566 D89 3.11084 0.00059 0.00000 0.00319 0.00319 3.11403 D90 -0.00857 0.00012 0.00000 0.00063 0.00063 -0.00794 D91 3.13872 -0.00012 0.00000 -0.00064 -0.00064 3.13808 D92 3.12811 0.00044 0.00000 0.00237 0.00237 3.13048 D93 -0.00778 0.00020 0.00000 0.00110 0.00111 -0.00668 D94 -0.00822 0.00011 0.00000 0.00059 0.00059 -0.00763 D95 -3.13910 -0.00022 0.00000 -0.00119 -0.00119 -3.14029 D96 3.12769 0.00034 0.00000 0.00184 0.00184 3.12953 D97 -0.00319 0.00001 0.00000 0.00005 0.00006 -0.00313 D98 0.00618 0.00001 0.00000 0.00004 0.00004 0.00622 D99 -3.12974 -0.00028 0.00000 -0.00150 -0.00150 -3.13124 D100 3.13706 0.00034 0.00000 0.00182 0.00182 3.13888 D101 0.00114 0.00005 0.00000 0.00028 0.00028 0.00142 D102 0.01272 -0.00036 0.00000 -0.00193 -0.00193 0.01080 D103 -3.12686 -0.00038 0.00000 -0.00205 -0.00205 -3.12891 D104 -3.13455 -0.00007 0.00000 -0.00037 -0.00037 -3.13492 D105 0.00905 -0.00009 0.00000 -0.00050 -0.00050 0.00855 Item Value Threshold Converged? Maximum Force 0.066349 0.000450 NO RMS Force 0.018397 0.000300 NO Maximum Displacement 0.182251 0.001800 NO RMS Displacement 0.049157 0.001200 NO Predicted change in Energy=-5.606903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000653 0.010263 0.008601 2 6 0 0.018711 0.005887 1.531516 3 6 0 0.868933 0.007234 2.605989 4 6 0 0.260736 -0.008862 3.848695 5 6 0 -1.115775 -0.029256 3.984847 6 6 0 -1.956767 -0.047924 2.886158 7 6 0 -1.334649 -0.046133 1.665289 8 6 0 -1.612461 -0.052852 0.166734 9 6 0 -2.287874 -1.284678 -0.407080 10 6 0 -3.376806 -1.857273 0.220640 11 6 0 -4.002872 -2.965370 -0.303539 12 6 0 -3.553564 -3.520133 -1.479943 13 6 0 -2.482501 -2.950400 -2.129125 14 6 0 -1.863620 -1.840871 -1.598512 15 1 0 -1.023443 -1.397411 -2.142463 16 1 0 -2.125034 -3.376146 -3.073028 17 1 0 -4.050739 -4.400575 -1.901056 18 1 0 -4.863374 -3.402546 0.214498 19 1 0 -3.761086 -1.427240 1.149864 20 1 0 -2.124158 0.881930 -0.127103 21 1 0 -3.045507 -0.059470 2.993722 22 1 0 -1.550684 -0.033156 4.990558 23 1 0 0.884924 -0.003500 4.749373 24 1 0 1.957501 0.016318 2.494938 25 1 0 0.451942 -0.921514 -0.376958 26 6 0 0.523524 1.247228 -0.697238 27 6 0 1.634207 1.926889 -0.237904 28 6 0 2.108857 3.042093 -0.891066 29 6 0 1.481930 3.495301 -2.029024 30 6 0 0.384654 2.819016 -2.510789 31 6 0 -0.082026 1.704003 -1.852271 32 1 0 -0.949371 1.174228 -2.260055 33 1 0 -0.116278 3.165235 -3.421285 34 1 0 1.858051 4.381573 -2.551470 35 1 0 2.989844 3.567167 -0.506365 36 1 0 2.157464 1.581921 0.658187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523045 0.000000 3 C 2.739090 1.370172 0.000000 4 C 3.849027 2.329830 1.383648 0.000000 5 C 4.129842 2.703170 2.416950 1.383379 0.000000 6 C 3.479957 2.395927 2.840092 2.417711 1.383740 7 C 2.127754 1.360950 2.396568 2.704423 2.329923 8 C 1.620775 2.127628 3.480070 4.131299 3.850356 9 C 2.661022 3.277811 4.551159 5.121986 4.715816 10 C 3.864073 4.088924 5.214651 5.459956 4.756382 11 C 4.996957 5.326249 6.405952 6.645325 5.945280 12 C 5.225193 5.853448 6.978226 7.434534 6.927696 13 C 4.415310 5.328789 6.511606 7.205021 6.912429 14 C 3.078986 4.092769 5.344171 6.127088 5.917357 15 H 2.766717 4.068594 5.301124 6.282607 6.278878 16 H 5.047495 6.102100 7.256883 8.058583 7.876160 17 H 6.285339 6.910853 7.996588 8.422328 7.897234 18 H 5.944385 6.098090 7.085561 7.140097 6.295961 19 H 4.184466 4.060343 5.061136 5.046835 4.121791 20 H 2.299455 2.847869 4.146502 4.721038 4.330731 21 H 4.264615 3.395843 3.934162 3.415375 2.169587 22 H 5.217698 3.798617 3.397403 2.141421 1.095726 23 H 4.822795 3.332418 2.143470 1.095838 2.141952 24 H 3.164849 2.164993 1.094255 2.170784 3.415689 25 H 1.105308 2.165648 3.151893 4.327312 4.720085 26 C 1.517581 2.600598 3.545166 4.723592 5.122366 27 C 2.531203 3.070981 3.515458 4.725870 5.405602 28 C 3.801504 4.410914 4.793451 5.932050 6.603481 29 C 4.300635 5.195620 5.833157 6.951119 7.438899 30 C 3.792741 4.938405 5.858504 6.960983 7.249637 31 C 2.517583 3.787316 4.864096 5.962584 6.176146 32 H 2.720603 4.083898 5.324143 6.338840 6.361987 33 H 4.661688 5.876219 6.875438 7.941640 8.127396 34 H 5.396026 6.261037 6.834661 7.923980 8.427485 35 H 4.675450 5.065897 5.182484 6.261195 7.068335 36 H 2.747642 2.796579 2.816715 4.038256 4.937272 6 7 8 9 10 6 C 0.000000 7 C 1.370239 0.000000 8 C 2.741138 1.524103 0.000000 9 C 3.533356 2.595639 1.517511 0.000000 10 C 3.520687 3.088307 2.524234 1.381185 0.000000 11 C 4.782489 4.417877 3.797102 2.403470 1.376445 12 C 5.802485 5.185050 4.301333 2.783930 2.385022 13 C 5.818403 4.914255 3.797858 2.403736 2.741551 14 C 4.830693 3.762085 2.525111 1.381612 2.366287 15 H 5.289540 4.052378 2.736270 2.150127 3.366608 16 H 6.827684 5.845113 4.669377 3.392350 3.836947 17 H 6.800567 6.249570 5.396634 3.879237 3.379966 18 H 5.180696 5.081555 4.668101 3.391891 2.144246 19 H 2.858810 2.839140 2.733510 2.148198 1.093644 20 H 3.157909 2.167324 1.105437 2.190749 3.032044 21 H 1.094101 2.166091 3.169467 3.693318 3.321421 22 H 2.143273 3.332305 4.824259 5.589655 5.423490 23 H 3.398346 3.799987 5.219190 6.188463 6.489086 24 H 3.934295 3.395654 4.262621 5.304479 6.094063 25 H 4.148850 2.851134 2.304763 2.763943 3.986487 26 C 4.546426 3.272174 2.645578 3.794561 5.068826 27 C 5.153130 4.040924 3.824128 5.072031 6.296062 28 C 6.351766 5.284867 4.954375 6.187603 7.438560 29 C 6.966929 5.841474 5.194805 6.300026 7.570889 30 C 6.544359 5.348337 4.405136 5.329944 6.593707 31 C 5.388563 4.123744 3.083042 3.985794 5.275910 32 H 5.384423 4.128686 2.799057 3.357279 4.608285 33 H 7.314071 6.137634 5.046635 5.796808 7.008584 34 H 7.983801 6.897751 6.252776 7.341219 8.602995 35 H 7.003361 6.039310 5.893964 7.169698 8.395673 36 H 4.954508 3.982420 4.138398 5.395666 6.530517 11 12 13 14 15 11 C 0.000000 12 C 1.376069 0.000000 13 C 2.375819 1.375940 0.000000 14 C 2.741870 2.385349 1.376815 0.000000 15 H 3.836291 3.368441 2.130916 1.094732 0.000000 16 H 3.371213 2.144610 1.095443 2.144670 2.448438 17 H 2.148061 1.095307 2.148114 3.380401 4.271042 18 H 1.095422 2.144891 3.371284 3.837232 4.931622 19 H 2.129949 3.367365 3.834914 3.365269 4.281938 20 H 4.285139 4.821985 4.338578 3.105892 3.235528 21 H 4.498081 5.678731 5.909146 5.065457 5.679720 22 H 6.529821 7.618262 7.750385 6.839707 7.281426 23 H 7.628575 8.418507 8.205943 7.157239 7.285757 24 H 7.228276 7.660156 7.063779 5.899699 5.691233 25 H 4.901847 4.900355 3.974597 2.774750 2.349521 26 C 6.195905 6.321630 5.357851 4.005884 3.387609 27 C 7.464259 7.624020 6.656722 5.318088 4.662769 28 C 8.589996 8.687497 7.650055 6.334382 5.575526 29 C 8.648736 8.652977 7.567946 6.312906 5.498036 30 C 7.588245 7.533726 6.453868 5.253716 4.460567 31 C 6.290838 6.283455 5.244273 3.975500 3.254112 32 H 5.503462 5.424705 4.402294 3.219365 2.575391 33 H 7.900017 7.763884 6.683538 5.606853 4.824528 34 H 9.663394 9.636945 8.530920 7.312850 6.470467 35 H 9.571482 9.695044 8.663636 7.348182 6.590169 36 H 7.717027 7.951000 7.059767 5.742587 5.180562 16 17 18 19 20 16 H 0.000000 17 H 2.476149 0.000000 18 H 4.278671 2.476289 0.000000 19 H 4.930286 4.269981 2.447811 0.000000 20 H 5.177808 5.896057 5.096737 3.105229 0.000000 21 H 6.975175 6.619255 4.712206 2.404717 3.387428 22 H 8.747965 8.533403 6.718441 4.645458 5.230364 23 H 9.034631 9.376740 8.072270 6.047224 5.798153 24 H 7.692734 8.656365 7.963251 6.049407 4.927912 25 H 4.464843 5.890745 5.895585 4.509606 3.154540 26 C 5.833938 7.366868 7.174282 5.377959 2.732895 27 C 7.091686 8.667266 8.415824 6.502713 3.902502 28 C 7.992534 9.713600 9.558642 7.654839 4.813352 29 C 7.830513 9.642182 9.637249 7.862949 4.842611 30 C 6.707808 8.495116 8.583520 6.972678 3.965905 31 C 5.609995 7.281410 7.294495 5.687968 2.796839 32 H 4.769593 6.389507 6.510736 5.128443 2.452559 33 H 6.851719 8.662134 8.881981 7.434437 4.482934 34 H 8.736086 10.604856 10.649912 8.889144 5.829497 35 H 8.997741 10.723801 10.524713 8.559338 5.788554 36 H 7.539508 8.993429 8.621713 6.657780 4.408963 21 22 23 24 25 21 H 0.000000 22 H 2.494502 0.000000 23 H 4.305082 2.447701 0.000000 24 H 5.028381 4.305570 2.496656 0.000000 25 H 4.933229 5.797406 5.225848 3.375503 0.000000 26 C 5.297983 6.188113 5.600044 3.709638 2.193432 27 C 6.024015 6.428228 5.400070 3.350108 3.087148 28 C 7.160917 7.579109 6.525963 4.543484 4.326645 29 C 7.639507 8.421478 7.651450 5.726755 4.826847 30 C 7.095867 8.255339 7.805563 5.948635 4.306893 31 C 5.947748 7.211032 6.887108 5.089811 3.058596 32 H 5.789471 7.375008 7.340556 5.692154 3.146723 33 H 7.754445 9.112976 8.820597 7.015549 5.127603 34 H 8.632317 9.380378 8.571940 6.673198 5.901557 35 H 7.863115 7.987170 6.693514 4.762571 5.158096 36 H 5.934627 5.926911 4.568448 2.421725 3.201174 26 27 28 29 30 26 C 0.000000 27 C 1.380777 0.000000 28 C 2.402580 1.376806 0.000000 29 C 2.783169 2.385627 1.376002 0.000000 30 C 2.403907 2.742860 2.376161 1.376035 0.000000 31 C 1.381824 2.366710 2.741235 2.384523 1.376478 32 H 2.148755 3.366077 3.836119 3.369270 2.132562 33 H 3.392422 3.838179 3.371705 2.145135 1.095356 34 H 3.878564 3.380558 2.148035 1.095397 2.148054 35 H 3.391355 2.144840 1.095370 2.144168 3.371121 36 H 2.149176 1.093517 2.129472 3.367265 3.836100 31 32 33 34 35 31 C 0.000000 32 H 1.095096 0.000000 33 H 2.144336 2.450838 0.000000 34 H 3.379669 4.272424 2.476697 0.000000 35 H 3.836565 4.931430 4.278586 2.475211 0.000000 36 H 3.366396 4.281913 4.931417 4.269614 2.447497 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573504 -0.037859 0.598104 2 6 0 0.481952 1.479326 0.500981 3 6 0 0.976630 2.633632 1.048925 4 6 0 0.477897 3.809105 0.515998 5 6 0 -0.461142 3.806567 -0.499844 6 6 0 -0.960968 2.629105 -1.027566 7 6 0 -0.465081 1.476765 -0.476417 8 6 0 -0.555167 -0.042087 -0.565081 9 6 0 -1.882708 -0.679832 -0.199352 10 6 0 -3.074254 -0.164041 -0.670362 11 6 0 -4.280211 -0.747544 -0.354461 12 6 0 -4.316341 -1.872563 0.437115 13 6 0 -3.137375 -2.411497 0.898416 14 6 0 -1.935554 -1.822315 0.575755 15 1 0 -1.011002 -2.279606 0.942531 16 1 0 -3.153966 -3.314490 1.518354 17 1 0 -5.274053 -2.340761 0.688660 18 1 0 -5.211873 -0.318078 -0.738537 19 1 0 -3.071318 0.721655 -1.311914 20 1 0 -0.180007 -0.386433 -1.546240 21 1 0 -1.700273 2.626971 -1.834090 22 1 0 -0.819888 4.763605 -0.894805 23 1 0 0.836888 4.767825 0.906948 24 1 0 1.714219 2.632281 1.857228 25 1 0 0.206432 -0.375414 1.584522 26 6 0 1.889364 -0.688486 0.213073 27 6 0 3.102838 -0.120598 0.547031 28 6 0 4.291664 -0.723691 0.202696 29 6 0 4.287906 -1.919105 -0.478740 30 6 0 3.087344 -2.507969 -0.803340 31 6 0 1.903601 -1.898748 -0.453634 32 1 0 0.959976 -2.391057 -0.711393 33 1 0 3.072584 -3.464356 -1.337109 34 1 0 5.232184 -2.401853 -0.752944 35 1 0 5.242391 -0.252979 0.475430 36 1 0 3.134322 0.823693 1.097577 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4498320 0.2760567 0.1849167 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1377.0192945095 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.30D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000504 0.000216 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.719830952 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005746980 0.005042167 0.003965663 2 6 0.018711938 0.001130690 -0.016237235 3 6 0.021229789 0.001061627 -0.002893501 4 6 0.015871220 -0.000137907 0.020843443 5 6 -0.011395327 0.000116383 0.023568571 6 6 -0.021236676 -0.001019062 0.001355493 7 6 -0.021390136 -0.000790691 -0.011948121 8 6 0.005892446 -0.005254605 0.003093938 9 6 0.005288624 0.018789870 0.004176648 10 6 -0.010131785 0.008284362 0.021702325 11 6 -0.018925154 -0.009314450 0.010824641 12 6 -0.011436601 -0.020560159 -0.010024555 13 6 0.006786497 -0.009498094 -0.020854021 14 6 0.019490011 0.008703650 -0.013705354 15 1 -0.003045478 -0.001585866 0.003449103 16 1 -0.001287242 0.002325700 0.004547407 17 1 0.002591165 0.004040559 0.002151796 18 1 0.004240898 0.002307089 -0.002060133 19 1 0.002900438 -0.001609978 -0.003280602 20 1 0.004676458 -0.005248261 -0.005648076 21 1 0.004748465 -0.000097057 0.001419957 22 1 0.002582446 0.000117668 -0.004513775 23 1 -0.003508413 -0.000152453 -0.003961777 24 1 -0.004388080 0.000066001 0.002444757 25 1 -0.005819835 0.005289068 -0.004817552 26 6 -0.002866039 -0.018886254 0.005856728 27 6 0.013237342 -0.006483411 0.020749121 28 6 0.019198802 0.011455660 0.007462623 29 6 0.008900507 0.020829223 -0.012134546 30 6 -0.010323563 0.007401056 -0.020208416 31 6 -0.020342525 -0.010665686 -0.010884581 32 1 0.003294295 0.002076382 0.002818711 33 1 0.002057483 -0.001942310 0.004363138 34 1 -0.001985226 -0.004123661 0.002668816 35 1 -0.004218230 -0.002777031 -0.001332446 36 1 -0.003651532 0.001109780 -0.002958190 ------------------------------------------------------------------- Cartesian Forces: Max 0.023568571 RMS 0.010149997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021988929 RMS 0.006198319 Search for a local minimum. Step number 2 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.31D-02 DEPred=-5.61D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2901D-01 Trust test= 9.46D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.00642 0.00941 0.01643 0.01881 Eigenvalues --- 0.01918 0.01918 0.02755 0.02767 0.02776 Eigenvalues --- 0.02816 0.02816 0.02829 0.02830 0.02834 Eigenvalues --- 0.02834 0.02848 0.02848 0.02859 0.02859 Eigenvalues --- 0.02862 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02869 0.02879 0.02884 0.02896 0.03267 Eigenvalues --- 0.03564 0.05253 0.06230 0.07125 0.07877 Eigenvalues --- 0.08596 0.10491 0.15986 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.20944 0.21998 0.21998 0.21999 Eigenvalues --- 0.22000 0.22000 0.22178 0.22698 0.23463 Eigenvalues --- 0.23467 0.24605 0.24979 0.24985 0.28548 Eigenvalues --- 0.31120 0.31409 0.31480 0.32037 0.32060 Eigenvalues --- 0.33014 0.33233 0.33239 0.33246 0.33247 Eigenvalues --- 0.33252 0.33260 0.33274 0.33378 0.33411 Eigenvalues --- 0.33426 0.33439 0.33556 0.33572 0.47376 Eigenvalues --- 0.50200 0.50206 0.50527 0.50539 0.50874 Eigenvalues --- 0.54514 0.55472 0.56129 0.56135 0.56511 Eigenvalues --- 0.56635 0.56713 0.56914 0.56926 0.57519 Eigenvalues --- 0.57748 0.62714 RFO step: Lambda=-5.39164069D-03 EMin= 6.40567467D-03 Quartic linear search produced a step of 0.60289. Iteration 1 RMS(Cart)= 0.07120860 RMS(Int)= 0.00108783 Iteration 2 RMS(Cart)= 0.00190141 RMS(Int)= 0.00033728 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00033728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87814 0.00445 0.01286 0.00430 0.01720 2.89534 R2 3.06282 -0.00062 0.00265 -0.03924 -0.03652 3.02631 R3 2.08873 -0.00516 -0.01122 -0.00795 -0.01917 2.06956 R4 2.86781 0.00118 0.00923 -0.00844 0.00080 2.86861 R5 2.58925 0.02085 0.04233 -0.00504 0.03732 2.62657 R6 2.57182 0.02199 0.04047 0.01101 0.05147 2.62329 R7 2.61471 0.01971 0.04119 -0.00451 0.03665 2.65136 R8 2.06784 -0.00461 -0.00918 -0.00758 -0.01676 2.05108 R9 2.61421 0.01889 0.03693 -0.00037 0.03650 2.65071 R10 2.07083 -0.00526 -0.00928 -0.01057 -0.01985 2.05098 R11 2.61489 0.01968 0.04113 -0.00452 0.03657 2.65146 R12 2.07062 -0.00517 -0.00908 -0.01046 -0.01954 2.05109 R13 2.58938 0.02070 0.04219 -0.00524 0.03698 2.62636 R14 2.06755 -0.00458 -0.00921 -0.00739 -0.01660 2.05095 R15 2.88014 0.00452 0.01322 0.00456 0.01774 2.89788 R16 2.86768 0.00120 0.00929 -0.00840 0.00089 2.86857 R17 2.08897 -0.00510 -0.01109 -0.00786 -0.01895 2.07003 R18 2.61006 0.02026 0.04098 -0.00266 0.03831 2.64838 R19 2.61087 0.02023 0.04080 -0.00235 0.03844 2.64931 R20 2.60110 0.01924 0.03912 -0.00345 0.03568 2.63678 R21 2.06669 -0.00444 -0.00840 -0.00788 -0.01629 2.05040 R22 2.60039 0.02017 0.03996 -0.00234 0.03763 2.63803 R23 2.07005 -0.00523 -0.00985 -0.00956 -0.01942 2.05063 R24 2.60015 0.01976 0.03958 -0.00286 0.03673 2.63688 R25 2.06983 -0.00525 -0.00971 -0.00989 -0.01960 2.05024 R26 2.60180 0.01954 0.03932 -0.00284 0.03647 2.63827 R27 2.07009 -0.00524 -0.00988 -0.00960 -0.01948 2.05061 R28 2.06874 -0.00469 -0.00869 -0.00871 -0.01741 2.05134 R29 2.60929 0.01990 0.04044 -0.00287 0.03756 2.64685 R30 2.61127 0.02051 0.04118 -0.00214 0.03903 2.65030 R31 2.60179 0.01942 0.03933 -0.00323 0.03610 2.63789 R32 2.06645 -0.00452 -0.00850 -0.00811 -0.01661 2.04983 R33 2.60027 0.01995 0.03977 -0.00265 0.03713 2.63740 R34 2.06995 -0.00519 -0.00979 -0.00949 -0.01928 2.05067 R35 2.60033 0.02008 0.03996 -0.00255 0.03741 2.63774 R36 2.07000 -0.00529 -0.00977 -0.00998 -0.01976 2.05024 R37 2.60117 0.01935 0.03912 -0.00310 0.03602 2.63719 R38 2.06992 -0.00518 -0.00974 -0.00951 -0.01925 2.05067 R39 2.06943 -0.00466 -0.00861 -0.00872 -0.01733 2.05210 A1 1.48567 0.00404 0.00704 0.00908 0.01587 1.50154 A2 1.91895 0.00082 0.00486 0.05230 0.05868 1.97764 A3 2.05219 -0.00014 0.00333 0.02218 0.02401 2.07621 A4 1.99151 -0.00310 -0.01054 -0.05377 -0.06514 1.92637 A5 2.00492 0.00152 0.00841 0.02545 0.03257 2.03748 A6 1.96432 -0.00190 -0.00908 -0.04077 -0.05115 1.91317 A7 2.48489 0.00568 0.01209 0.01087 0.02277 2.50766 A8 1.65665 -0.00402 -0.00690 -0.00901 -0.01572 1.64093 A9 2.14126 -0.00167 -0.00520 -0.00195 -0.00714 2.13411 A10 2.01700 0.00207 0.00872 0.00137 0.01013 2.02713 A11 2.13853 0.00102 0.00060 0.01050 0.01108 2.14960 A12 2.12765 -0.00309 -0.00932 -0.01188 -0.02123 2.10643 A13 2.12462 -0.00046 -0.00359 0.00068 -0.00297 2.12165 A14 2.08031 0.00088 0.00474 0.00080 0.00557 2.08589 A15 2.07825 -0.00042 -0.00115 -0.00148 -0.00261 2.07564 A16 2.12563 -0.00053 -0.00375 0.00041 -0.00341 2.12222 A17 2.07754 -0.00034 -0.00094 -0.00111 -0.00201 2.07553 A18 2.08001 0.00087 0.00469 0.00070 0.00542 2.08543 A19 2.01694 0.00211 0.00883 0.00139 0.01025 2.02719 A20 2.12571 -0.00300 -0.00920 -0.01113 -0.02034 2.10537 A21 2.14053 0.00089 0.00038 0.00973 0.01009 2.15062 A22 2.14019 -0.00155 -0.00511 -0.00161 -0.00669 2.13350 A23 1.65568 -0.00413 -0.00716 -0.00877 -0.01581 1.63988 A24 2.48699 0.00568 0.01228 0.01035 0.02248 2.50947 A25 1.48518 0.00410 0.00704 0.00871 0.01560 1.50078 A26 2.02343 0.00103 0.00690 0.02006 0.02552 2.04895 A27 1.98391 -0.00296 -0.01014 -0.05227 -0.06335 1.92056 A28 2.04485 -0.00001 0.00400 0.02469 0.02736 2.07221 A29 1.91984 0.00067 0.00446 0.05242 0.05832 1.97817 A30 1.96048 -0.00164 -0.00830 -0.03846 -0.04845 1.91203 A31 2.11247 -0.00060 0.00002 -0.00384 -0.00382 2.10866 A32 2.11319 -0.00006 -0.00005 -0.00037 -0.00041 2.11278 A33 2.05683 0.00067 0.00006 0.00449 0.00450 2.06133 A34 2.11679 -0.00066 -0.00069 -0.00337 -0.00409 2.11270 A35 2.09459 -0.00073 -0.00198 -0.00451 -0.00650 2.08809 A36 2.07179 0.00140 0.00267 0.00793 0.01060 2.08239 A37 2.09625 0.00042 0.00098 0.00143 0.00240 2.09865 A38 2.09265 -0.00069 -0.00166 -0.00323 -0.00491 2.08775 A39 2.09427 0.00026 0.00069 0.00184 0.00251 2.09678 A40 2.08356 -0.00015 -0.00065 0.00002 -0.00065 2.08291 A41 2.09965 0.00011 0.00043 0.00017 0.00057 2.10022 A42 2.09992 0.00005 0.00023 -0.00007 0.00013 2.10006 A43 2.09642 0.00028 0.00068 0.00095 0.00161 2.09803 A44 2.09397 0.00038 0.00092 0.00238 0.00329 2.09726 A45 2.09278 -0.00066 -0.00160 -0.00328 -0.00489 2.08789 A46 2.11616 -0.00055 -0.00034 -0.00308 -0.00345 2.11271 A47 2.09564 -0.00083 -0.00275 -0.00399 -0.00673 2.08892 A48 2.07137 0.00137 0.00310 0.00707 0.01018 2.08155 A49 2.12272 -0.00084 -0.00074 -0.00416 -0.00490 2.11783 A50 2.10232 0.00013 0.00059 -0.00022 0.00039 2.10270 A51 2.05766 0.00072 0.00018 0.00455 0.00468 2.06235 A52 2.11554 -0.00063 -0.00066 -0.00330 -0.00400 2.11154 A53 2.09697 -0.00101 -0.00274 -0.00575 -0.00850 2.08848 A54 2.07067 0.00164 0.00340 0.00908 0.01247 2.08314 A55 2.09676 0.00043 0.00102 0.00137 0.00238 2.09913 A56 2.09317 -0.00079 -0.00193 -0.00374 -0.00569 2.08748 A57 2.09325 0.00036 0.00092 0.00240 0.00331 2.09656 A58 2.08401 -0.00019 -0.00075 -0.00005 -0.00082 2.08320 A59 2.09958 0.00010 0.00040 0.00012 0.00050 2.10007 A60 2.09956 0.00009 0.00036 0.00002 0.00035 2.09991 A61 2.09552 0.00030 0.00073 0.00115 0.00186 2.09738 A62 2.09481 0.00031 0.00076 0.00187 0.00262 2.09743 A63 2.09284 -0.00060 -0.00148 -0.00300 -0.00448 2.08836 A64 2.11657 -0.00063 -0.00048 -0.00331 -0.00382 2.11275 A65 2.09258 -0.00063 -0.00222 -0.00316 -0.00536 2.08722 A66 2.07403 0.00125 0.00270 0.00647 0.00919 2.08322 D1 3.10808 -0.00091 -0.00386 0.00804 0.00408 3.11217 D2 -0.00072 -0.00051 -0.00339 0.01193 0.00830 0.00758 D3 1.12021 0.00089 0.00458 0.05857 0.06348 1.18369 D4 -1.98859 0.00128 0.00505 0.06246 0.06771 -1.92089 D5 -1.15794 0.00297 0.00989 0.04536 0.05503 -1.10290 D6 2.01644 0.00337 0.01035 0.04926 0.05926 2.07570 D7 0.00064 0.00046 0.00298 -0.01065 -0.00751 -0.00686 D8 -2.05689 -0.00177 -0.00596 -0.04600 -0.05174 -2.10863 D9 1.91535 0.00278 0.01039 0.04703 0.05703 1.97238 D10 1.91510 0.00295 0.01086 0.04706 0.05748 1.97258 D11 -0.14243 0.00072 0.00191 0.01171 0.01324 -0.12919 D12 -2.45338 0.00527 0.01826 0.10474 0.12202 -2.33136 D13 -2.06245 -0.00155 -0.00514 -0.04355 -0.04865 -2.11110 D14 2.16320 -0.00378 -0.01408 -0.07890 -0.09288 2.07032 D15 -0.14775 0.00077 0.00227 0.01413 0.01589 -0.13185 D16 0.68555 -0.00265 -0.00624 -0.03387 -0.04069 0.64487 D17 -2.49027 -0.00250 -0.00545 -0.02773 -0.03378 -2.52405 D18 2.39323 0.00323 0.00913 0.00451 0.01382 2.40705 D19 -0.78260 0.00338 0.00991 0.01065 0.02073 -0.76187 D20 -1.57151 -0.00180 -0.00748 -0.09149 -0.09855 -1.67006 D21 1.53585 -0.00165 -0.00669 -0.08536 -0.09165 1.44420 D22 -3.13421 0.00003 -0.00156 0.01230 0.01054 -3.12367 D23 0.00324 0.00018 -0.00059 0.00757 0.00679 0.01003 D24 -0.03143 -0.00042 -0.00200 0.00771 0.00569 -0.02575 D25 3.10601 -0.00026 -0.00104 0.00297 0.00194 3.10795 D26 -3.11906 0.00053 0.00320 -0.01216 -0.00871 -3.12777 D27 0.00077 0.00054 0.00363 -0.01270 -0.00869 -0.00792 D28 0.04631 0.00062 0.00309 -0.00970 -0.00656 0.03975 D29 -3.11704 0.00063 0.00352 -0.01024 -0.00654 -3.12359 D30 0.00348 -0.00003 -0.00019 -0.00348 -0.00370 -0.00021 D31 -3.13614 0.00007 0.00046 -0.00443 -0.00396 -3.14011 D32 -3.13399 -0.00020 -0.00119 0.00116 -0.00013 -3.13412 D33 0.00957 -0.00009 -0.00054 0.00021 -0.00040 0.00917 D34 0.01130 0.00027 0.00124 0.00112 0.00236 0.01366 D35 -3.13292 0.00013 0.00050 0.00127 0.00177 -3.13115 D36 -3.13226 0.00017 0.00059 0.00207 0.00264 -3.12962 D37 0.00671 0.00002 -0.00015 0.00223 0.00204 0.00875 D38 0.00108 -0.00002 -0.00007 -0.00232 -0.00240 -0.00132 D39 -3.13666 -0.00027 -0.00140 -0.00058 -0.00205 -3.13871 D40 -3.13788 0.00012 0.00068 -0.00247 -0.00179 -3.13968 D41 0.00756 -0.00013 -0.00066 -0.00073 -0.00144 0.00612 D42 -0.02898 -0.00043 -0.00213 0.00651 0.00436 -0.02462 D43 -3.13495 -0.00017 -0.00225 0.00790 0.00546 -3.12950 D44 3.10873 -0.00019 -0.00082 0.00471 0.00392 3.11265 D45 0.00275 0.00007 -0.00094 0.00610 0.00502 0.00777 D46 -0.00072 -0.00051 -0.00339 0.01192 0.00830 0.00758 D47 2.03607 0.00284 0.00868 0.04333 0.05162 2.08769 D48 -1.98038 0.00113 0.00466 0.06115 0.06612 -1.91426 D49 3.11077 -0.00074 -0.00338 0.01074 0.00728 3.11804 D50 -1.13563 0.00261 0.00869 0.04214 0.05060 -1.08503 D51 1.13111 0.00089 0.00468 0.05997 0.06510 1.19621 D52 2.50374 0.00327 0.00951 0.01007 0.01967 2.52341 D53 -0.67861 0.00346 0.01047 0.01826 0.02881 -0.64981 D54 0.78982 -0.00250 -0.00546 -0.02665 -0.03266 0.75715 D55 -2.39254 -0.00230 -0.00450 -0.01846 -0.02353 -2.41607 D56 -1.45772 -0.00186 -0.00759 -0.08860 -0.09570 -1.55342 D57 1.64311 -0.00166 -0.00663 -0.08041 -0.08656 1.55655 D58 3.12833 -0.00024 -0.00051 -0.00861 -0.00913 3.11920 D59 -0.00743 -0.00052 -0.00142 -0.01867 -0.02005 -0.02748 D60 0.02622 -0.00042 -0.00144 -0.01644 -0.01790 0.00832 D61 -3.10955 -0.00070 -0.00235 -0.02650 -0.02881 -3.13836 D62 -3.13002 0.00033 0.00085 0.01111 0.01196 -3.11807 D63 0.00676 0.00038 0.00109 0.01249 0.01357 0.02033 D64 -0.02793 0.00049 0.00178 0.01886 0.02066 -0.00727 D65 3.10886 0.00054 0.00202 0.02024 0.02227 3.13113 D66 -0.00813 0.00013 0.00039 0.00541 0.00578 -0.00235 D67 3.13906 -0.00011 -0.00042 -0.00341 -0.00383 3.13523 D68 3.12771 0.00041 0.00127 0.01530 0.01660 -3.13887 D69 -0.00829 0.00016 0.00047 0.00648 0.00699 -0.00129 D70 -0.00903 0.00010 0.00035 0.00382 0.00417 -0.00486 D71 -3.13925 -0.00023 -0.00083 -0.00796 -0.00880 3.13514 D72 3.12697 0.00034 0.00115 0.01263 0.01380 3.14077 D73 -0.00325 0.00001 -0.00003 0.00085 0.00083 -0.00242 D74 0.00733 -0.00003 -0.00001 -0.00143 -0.00143 0.00590 D75 -3.12761 -0.00030 -0.00106 -0.01087 -0.01194 -3.13955 D76 3.13755 0.00030 0.00118 0.01035 0.01154 -3.13410 D77 0.00261 0.00003 0.00012 0.00091 0.00103 0.00364 D78 0.01156 -0.00028 -0.00109 -0.01026 -0.01133 0.00023 D79 -3.12529 -0.00033 -0.00131 -0.01159 -0.01289 -3.13818 D80 -3.13668 -0.00001 -0.00003 -0.00082 -0.00085 -3.13753 D81 0.00966 -0.00006 -0.00025 -0.00215 -0.00241 0.00725 D82 3.13242 -0.00029 -0.00068 -0.01083 -0.01153 3.12089 D83 -0.00595 -0.00060 -0.00176 -0.02176 -0.02347 -0.02943 D84 0.02422 -0.00043 -0.00145 -0.01673 -0.01820 0.00602 D85 -3.11416 -0.00074 -0.00254 -0.02766 -0.03015 3.13888 D86 -3.13427 0.00039 0.00110 0.01342 0.01453 -3.11974 D87 0.00542 0.00041 0.00118 0.01386 0.01504 0.02046 D88 -0.02566 0.00051 0.00184 0.01917 0.02103 -0.00462 D89 3.11403 0.00052 0.00192 0.01961 0.02155 3.13558 D90 -0.00794 0.00014 0.00038 0.00562 0.00597 -0.00197 D91 3.13808 -0.00009 -0.00038 -0.00281 -0.00321 3.13488 D92 3.13048 0.00044 0.00143 0.01637 0.01784 -3.13486 D93 -0.00668 0.00021 0.00067 0.00793 0.00867 0.00199 D94 -0.00763 0.00010 0.00036 0.00367 0.00403 -0.00359 D95 -3.14029 -0.00020 -0.00072 -0.00706 -0.00778 3.13512 D96 3.12953 0.00033 0.00111 0.01210 0.01323 -3.14042 D97 -0.00313 0.00003 0.00003 0.00137 0.00143 -0.00171 D98 0.00622 -0.00002 0.00002 -0.00129 -0.00125 0.00497 D99 -3.13124 -0.00026 -0.00091 -0.00940 -0.01031 -3.14155 D100 3.13888 0.00027 0.00110 0.00944 0.01056 -3.13374 D101 0.00142 0.00004 0.00017 0.00133 0.00150 0.00293 D102 0.01080 -0.00030 -0.00116 -0.01048 -0.01162 -0.00083 D103 -3.12891 -0.00031 -0.00124 -0.01091 -0.01212 -3.14103 D104 -3.13492 -0.00006 -0.00022 -0.00237 -0.00260 -3.13752 D105 0.00855 -0.00008 -0.00030 -0.00280 -0.00310 0.00546 Item Value Threshold Converged? Maximum Force 0.021989 0.000450 NO RMS Force 0.006198 0.000300 NO Maximum Displacement 0.236530 0.001800 NO RMS Displacement 0.070646 0.001200 NO Predicted change in Energy=-8.866486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013566 0.037721 0.061394 2 6 0 0.034266 0.036489 1.592792 3 6 0 0.891404 0.069414 2.686461 4 6 0 0.283631 0.019218 3.950035 5 6 0 -1.109649 -0.059325 4.091987 6 6 0 -1.960529 -0.107714 2.977387 7 6 0 -1.342577 -0.071643 1.733038 8 6 0 -1.602974 -0.074948 0.221821 9 6 0 -2.283846 -1.281485 -0.398620 10 6 0 -3.389161 -1.879833 0.221339 11 6 0 -4.035066 -2.972567 -0.358030 12 6 0 -3.588168 -3.489038 -1.575531 13 6 0 -2.494097 -2.898054 -2.208633 14 6 0 -1.850254 -1.805642 -1.624478 15 1 0 -1.002619 -1.355727 -2.131869 16 1 0 -2.136723 -3.287486 -3.156339 17 1 0 -4.085586 -4.342387 -2.024376 18 1 0 -4.885186 -3.421661 0.145115 19 1 0 -3.747634 -1.492247 1.169260 20 1 0 -2.082494 0.841866 -0.137955 21 1 0 -3.036709 -0.165677 3.105394 22 1 0 -1.534848 -0.086022 5.090265 23 1 0 0.901648 0.043003 4.841905 24 1 0 1.971423 0.123093 2.592971 25 1 0 0.390310 -0.876895 -0.385536 26 6 0 0.513071 1.247385 -0.689405 27 6 0 1.637700 1.950975 -0.239970 28 6 0 2.130219 3.047517 -0.949611 29 6 0 1.506339 3.461015 -2.127592 30 6 0 0.388594 2.764956 -2.590737 31 6 0 -0.101288 1.670289 -1.877117 32 1 0 -0.971378 1.138001 -2.249738 33 1 0 -0.106727 3.074994 -3.505136 34 1 0 1.884792 4.316832 -2.676636 35 1 0 2.999361 3.580277 -0.577663 36 1 0 2.130355 1.646287 0.677138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532145 0.000000 3 C 2.776861 1.389922 0.000000 4 C 3.900025 2.370459 1.403042 0.000000 5 C 4.178097 2.750217 2.448732 1.402693 0.000000 6 C 3.509250 2.432510 2.872200 2.449165 1.403093 7 C 2.138370 1.388185 2.433019 2.750979 2.370453 8 C 1.601452 2.138348 3.509589 4.179441 3.901512 9 C 2.665725 3.328125 4.628700 5.214840 4.799787 10 C 3.885516 4.156082 5.310332 5.567671 4.846889 11 C 5.040854 5.423982 6.541611 6.794214 6.070230 12 C 5.281603 5.965705 7.133984 7.604641 7.072959 13 C 4.463724 5.427245 6.650521 7.359038 7.047899 14 C 3.100576 4.158808 5.442124 6.241696 6.022963 15 H 2.780347 4.109318 5.369792 6.366669 6.358341 16 H 5.091032 6.190012 7.387601 8.203228 8.000883 17 H 6.333808 7.016525 8.150239 8.591113 8.038078 18 H 5.975535 6.185109 7.212145 7.282426 6.413874 19 H 4.184666 4.101118 5.124583 5.125263 4.189816 20 H 2.228643 2.850401 4.173497 4.794471 4.432942 21 H 4.294962 3.429245 3.957378 3.431072 2.167541 22 H 5.255393 3.835290 3.418937 2.148968 1.085388 23 H 4.867334 3.362906 2.155630 1.085331 2.148992 24 H 3.218129 2.181843 1.085386 2.168192 3.431228 25 H 1.095165 2.207899 3.253269 4.428495 4.792338 26 C 1.518002 2.627537 3.595446 4.804731 5.215594 27 C 2.545200 3.097624 3.558262 4.808464 5.509545 28 C 3.831033 4.463533 4.860533 6.048720 6.750327 29 C 4.338284 5.266463 5.920829 7.090735 7.610476 30 C 3.825355 5.007195 5.947066 7.094491 7.408110 31 C 2.535901 3.837700 4.937052 6.068764 6.295915 32 H 2.733012 4.121855 5.383113 6.423699 6.455245 33 H 4.685492 5.936435 6.954542 8.066580 8.279256 34 H 5.423224 6.322484 6.913046 8.058907 8.598354 35 H 4.694234 5.105008 5.236808 6.368390 7.206684 36 H 2.750095 2.797045 2.838822 4.095070 5.006788 6 7 8 9 10 6 C 0.000000 7 C 1.389810 0.000000 8 C 2.778861 1.533491 0.000000 9 C 3.588829 2.625579 1.517980 0.000000 10 C 3.574521 3.121424 2.539306 1.401460 0.000000 11 C 4.861697 4.476317 3.827204 2.434785 1.395324 12 C 5.900138 5.260028 4.339064 2.821288 2.420307 13 C 5.913163 4.985114 3.830292 2.435908 2.782567 14 C 4.906351 3.812794 2.542689 1.401952 2.404325 15 H 5.345992 4.086802 2.746030 2.156666 3.392323 16 H 6.911194 5.905787 4.692255 3.413313 3.867660 17 H 6.889554 6.315180 5.424002 3.906209 3.404763 18 H 5.249536 5.127787 4.688207 3.412180 2.149683 19 H 2.894823 2.849606 2.739697 2.155306 1.085026 20 H 3.259131 2.209658 1.095411 2.148745 3.040413 21 H 1.085315 2.182266 3.221618 3.753657 3.373474 22 H 2.155442 3.362759 4.868934 5.667273 5.510234 23 H 3.419240 3.835981 5.256637 6.274133 6.592266 24 H 3.957435 3.429286 4.293937 5.387928 6.194531 25 H 4.174606 2.853013 2.232752 2.704620 3.957092 26 C 4.626052 3.324379 2.656416 3.781862 5.082948 27 C 5.247556 4.106799 3.849622 5.084535 6.336973 28 C 6.489300 5.383872 5.005873 6.207078 7.490891 29 C 7.128521 5.958226 5.262186 6.312380 7.616301 30 C 6.691384 5.453282 4.465633 5.321748 6.614626 31 C 5.494022 4.196230 3.115518 3.957585 5.274181 32 H 5.463796 4.178940 2.824671 3.317096 4.589033 33 H 7.455824 6.234350 5.104027 5.776608 7.015076 34 H 8.144390 7.008556 6.312947 7.342211 8.637795 35 H 7.130230 6.126034 5.931386 7.181996 8.441826 36 H 5.010289 4.015901 4.136146 5.405023 6.565541 11 12 13 14 15 11 C 0.000000 12 C 1.395984 0.000000 13 C 2.409330 1.395375 0.000000 14 C 2.781907 2.420033 1.396114 0.000000 15 H 3.867352 3.397880 2.146897 1.085520 0.000000 16 H 3.396088 2.155520 1.085136 2.150471 2.463214 17 H 2.157700 1.084938 2.157055 3.404659 4.293760 18 H 1.085147 2.155787 3.395821 3.867013 4.952481 19 H 2.146295 3.398012 3.867533 3.391642 4.295486 20 H 4.290788 4.805248 4.294662 3.045158 3.157727 21 H 4.568441 5.767140 5.999933 5.144788 5.743054 22 H 6.653357 7.760766 7.880457 6.938613 7.352187 23 H 7.778440 8.591697 8.360083 7.266675 7.363166 24 H 7.373563 7.831536 7.219668 6.009335 5.775462 25 H 4.896585 4.905880 3.965926 2.723540 2.284559 26 C 6.213160 6.327644 5.341889 3.972485 3.339792 27 C 7.512355 7.660755 6.667868 5.309883 4.635176 28 C 8.637251 8.707369 7.636703 6.312904 5.531814 29 C 8.673493 8.634929 7.513175 6.265582 5.431012 30 C 7.581090 7.480489 6.365971 5.180393 4.373336 31 C 6.272029 6.234416 5.167707 3.899334 3.167660 32 H 5.464569 5.358324 4.313943 3.135030 2.496708 33 H 7.868234 7.676608 6.561840 5.513381 4.724381 34 H 9.672435 9.596735 8.452708 7.248607 6.388415 35 H 9.616194 9.714242 8.649100 7.322754 6.541831 36 H 7.772889 8.009219 7.096778 5.749652 5.168959 16 17 18 19 20 16 H 0.000000 17 H 2.488418 0.000000 18 H 4.297866 2.488732 0.000000 19 H 4.952649 4.293812 2.462832 0.000000 20 H 5.115186 5.869194 5.110076 3.151124 0.000000 21 H 7.054429 6.697730 4.773003 2.452308 3.527744 22 H 8.866686 8.674158 6.841474 4.716797 5.338087 23 H 9.181273 9.552484 8.218953 6.120550 5.860230 24 H 7.846241 8.828803 8.097554 6.110965 4.940530 25 H 4.458048 5.893137 5.881180 4.463028 3.021621 26 C 5.802777 7.360390 7.185930 5.395722 2.684306 27 C 7.084699 8.691750 8.459407 6.545497 3.883346 28 C 7.950390 9.716070 9.605446 7.723226 4.823964 29 C 7.737731 9.600695 9.663747 7.937774 4.868092 30 C 6.582491 8.417445 8.577405 7.026360 3.977524 31 C 5.509895 7.214470 7.273449 5.707704 2.763358 32 H 4.665286 6.307434 6.468673 5.129849 2.404559 33 H 6.687577 8.546432 8.852374 7.481033 4.497602 34 H 8.615588 10.538165 10.662043 8.958824 5.853175 35 H 8.955172 10.726512 10.569562 8.619987 5.789430 36 H 7.566084 9.044352 8.670926 6.681566 4.365726 21 22 23 24 25 21 H 0.000000 22 H 2.490310 0.000000 23 H 4.309254 2.452518 0.000000 24 H 5.042554 4.309773 2.491694 0.000000 25 H 4.943367 5.857995 5.332337 3.517301 0.000000 26 C 5.384996 6.275073 5.674234 3.763618 2.149413 27 C 6.125502 6.528846 5.477918 3.387931 3.094192 28 C 7.311964 7.728641 6.639138 4.596451 4.329720 29 C 7.821529 8.598125 7.786036 5.800150 4.806011 30 C 7.264105 8.415789 7.931988 6.029562 4.257464 31 C 6.067362 7.326946 6.985642 5.164458 2.992429 32 H 5.885797 7.462666 7.416108 5.756905 3.064189 33 H 7.923752 9.268898 8.937723 7.086560 5.059286 34 H 8.817365 9.560535 8.704060 6.735259 5.870045 35 H 8.001951 8.131803 6.803267 4.802260 5.168216 36 H 5.989840 5.992520 4.628772 2.452712 3.243992 26 27 28 29 30 26 C 0.000000 27 C 1.400651 0.000000 28 C 2.433793 1.395911 0.000000 29 C 2.820482 2.420866 1.395652 0.000000 30 C 2.435894 2.783692 2.409645 1.395834 0.000000 31 C 1.402477 2.404811 2.781482 2.419483 1.395541 32 H 2.156431 3.392254 3.867361 3.398587 2.147740 33 H 3.413596 3.868818 3.396378 2.156066 1.085169 34 H 3.905408 3.405243 2.157316 1.084943 2.157384 35 H 3.411234 2.150066 1.085168 2.155370 3.396075 36 H 2.154570 1.084726 2.147035 3.398403 3.868354 31 32 33 34 35 31 C 0.000000 32 H 1.085926 0.000000 33 H 2.150272 2.464870 0.000000 34 H 3.404106 4.294755 2.488920 0.000000 35 H 3.866609 4.952507 4.298045 2.488065 0.000000 36 H 3.391905 4.294847 4.953499 4.294172 2.463741 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586165 0.008685 0.562239 2 6 0 0.515269 1.537224 0.484695 3 6 0 1.041299 2.710868 1.011700 4 6 0 0.512584 3.907595 0.504915 5 6 0 -0.488896 3.910002 -0.477215 6 6 0 -1.020764 2.716167 -0.987650 7 6 0 -0.496947 1.539593 -0.465289 8 6 0 -0.573241 0.009948 -0.542490 9 6 0 -1.880009 -0.674428 -0.184371 10 6 0 -3.104472 -0.167324 -0.640030 11 6 0 -4.306432 -0.807428 -0.335908 12 6 0 -4.307426 -1.973951 0.430899 13 6 0 -3.095067 -2.495249 0.884225 14 6 0 -1.895047 -1.850588 0.578449 15 1 0 -0.960519 -2.271269 0.936274 16 1 0 -3.080163 -3.402335 1.479619 17 1 0 -5.241627 -2.469546 0.673269 18 1 0 -5.241736 -0.391220 -0.695798 19 1 0 -3.121491 0.739867 -1.235005 20 1 0 -0.193133 -0.396482 -1.486025 21 1 0 -1.793540 2.736295 -1.749437 22 1 0 -0.860178 4.860940 -0.845909 23 1 0 0.885014 4.856615 0.877208 24 1 0 1.811184 2.725471 1.776637 25 1 0 0.210731 -0.395114 1.508485 26 6 0 1.883231 -0.686724 0.190273 27 6 0 3.127159 -0.127910 0.509948 28 6 0 4.315007 -0.785689 0.186046 29 6 0 4.280889 -2.020286 -0.463918 30 6 0 3.048056 -2.592060 -0.782588 31 6 0 1.863095 -1.930060 -0.458305 32 1 0 0.911278 -2.387189 -0.711903 33 1 0 3.006089 -3.551499 -1.287867 34 1 0 5.203665 -2.529469 -0.721440 35 1 0 5.266583 -0.329326 0.438679 36 1 0 3.171111 0.833955 1.009461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4285276 0.2768200 0.1805594 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.8433290903 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.63D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000181 -0.003111 0.000198 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.729822161 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003359167 0.003061326 0.001917205 2 6 0.004496822 -0.002237209 -0.002636419 3 6 -0.001422769 0.000490216 -0.000512463 4 6 -0.001410910 0.000092976 -0.000764041 5 6 0.001210356 -0.000093779 -0.000996361 6 6 0.001254485 -0.000600628 -0.000830900 7 6 -0.004858510 0.002305640 -0.001619806 8 6 0.003722004 -0.002877452 0.001138318 9 6 -0.000172744 0.000527959 0.000168066 10 6 0.000159683 -0.000599766 -0.000512179 11 6 0.001063019 0.000696785 -0.000689532 12 6 0.000732631 0.001087165 0.000540673 13 6 -0.000641802 0.000490510 0.001190719 14 6 -0.001035411 -0.000154540 0.000009699 15 1 0.000852898 0.000111805 -0.000508648 16 1 0.000415908 -0.000486987 -0.001115427 17 1 -0.000610214 -0.000882062 -0.000533135 18 1 -0.001030838 -0.000576155 0.000548683 19 1 -0.000006752 0.000224347 0.000934572 20 1 -0.001756246 0.001714158 0.001250853 21 1 -0.001039577 -0.000158442 0.000224676 22 1 -0.000617463 -0.000036073 0.000991828 23 1 0.000825317 0.000046100 0.000871286 24 1 0.001055507 0.000148777 0.000042563 25 1 0.001904652 -0.001668745 0.000917770 26 6 0.000415828 -0.000674433 0.000154225 27 6 -0.000366741 0.000504763 -0.000539211 28 6 -0.001085027 -0.000709057 -0.000636881 29 6 -0.000437410 -0.001074503 0.000814444 30 6 0.000658333 -0.000480402 0.001173804 31 6 0.000937446 0.000220162 -0.000273412 32 1 -0.000939124 -0.000218763 -0.000328024 33 1 -0.000563563 0.000397396 -0.001068247 34 1 0.000480423 0.000886597 -0.000663531 35 1 0.001046944 0.000657720 0.000387106 36 1 0.000122014 -0.000135404 0.000951730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858510 RMS 0.001261202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002770467 RMS 0.000550219 Search for a local minimum. Step number 3 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -9.99D-03 DEPred=-8.87D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 8.4853D-01 1.2586D+00 Trust test= 1.13D+00 RLast= 4.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.00642 0.00925 0.01629 0.01851 Eigenvalues --- 0.01921 0.01922 0.02755 0.02767 0.02777 Eigenvalues --- 0.02796 0.02815 0.02829 0.02830 0.02833 Eigenvalues --- 0.02834 0.02848 0.02848 0.02859 0.02860 Eigenvalues --- 0.02862 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02869 0.02881 0.02886 0.02896 0.03602 Eigenvalues --- 0.03779 0.05193 0.05674 0.06961 0.07407 Eigenvalues --- 0.08515 0.10897 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.21113 0.21996 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22235 0.22605 0.23464 Eigenvalues --- 0.23472 0.24599 0.24975 0.24990 0.28608 Eigenvalues --- 0.31246 0.31408 0.31478 0.32060 0.32164 Eigenvalues --- 0.33233 0.33238 0.33245 0.33247 0.33252 Eigenvalues --- 0.33260 0.33274 0.33356 0.33402 0.33424 Eigenvalues --- 0.33436 0.33532 0.33572 0.33759 0.47170 Eigenvalues --- 0.50357 0.50365 0.50620 0.50653 0.50965 Eigenvalues --- 0.52976 0.55354 0.56120 0.56132 0.56491 Eigenvalues --- 0.56513 0.56713 0.56819 0.56923 0.56935 Eigenvalues --- 0.57523 0.59338 RFO step: Lambda=-7.12051228D-04 EMin= 6.35547144D-03 Quartic linear search produced a step of -0.03065. Iteration 1 RMS(Cart)= 0.06133983 RMS(Int)= 0.00108219 Iteration 2 RMS(Cart)= 0.00192069 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00002172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89534 -0.00271 -0.00053 -0.00739 -0.00791 2.88742 R2 3.02631 0.00026 0.00112 -0.00310 -0.00198 3.02432 R3 2.06956 0.00172 0.00059 0.00417 0.00476 2.07432 R4 2.86861 -0.00039 -0.00002 -0.00112 -0.00115 2.86746 R5 2.62657 -0.00067 -0.00114 0.00108 -0.00007 2.62650 R6 2.62329 0.00237 -0.00158 0.00762 0.00602 2.62931 R7 2.65136 0.00018 -0.00112 0.00230 0.00119 2.65255 R8 2.05108 0.00105 0.00051 0.00216 0.00267 2.05376 R9 2.65071 -0.00033 -0.00112 0.00130 0.00019 2.65090 R10 2.05098 0.00119 0.00061 0.00240 0.00301 2.05399 R11 2.65146 0.00017 -0.00112 0.00227 0.00116 2.65262 R12 2.05109 0.00115 0.00060 0.00233 0.00292 2.05401 R13 2.62636 -0.00072 -0.00113 0.00098 -0.00016 2.62620 R14 2.05095 0.00107 0.00051 0.00220 0.00271 2.05366 R15 2.89788 -0.00277 -0.00054 -0.00753 -0.00807 2.88980 R16 2.86857 -0.00024 -0.00003 -0.00065 -0.00068 2.86789 R17 2.07003 0.00179 0.00058 0.00440 0.00498 2.07501 R18 2.64838 0.00012 -0.00117 0.00239 0.00121 2.64959 R19 2.64931 0.00035 -0.00118 0.00281 0.00163 2.65093 R20 2.63678 -0.00015 -0.00109 0.00173 0.00064 2.63742 R21 2.05040 0.00090 0.00050 0.00173 0.00222 2.05263 R22 2.63803 -0.00013 -0.00115 0.00183 0.00067 2.63870 R23 2.05063 0.00130 0.00060 0.00276 0.00335 2.05398 R24 2.63688 -0.00021 -0.00113 0.00166 0.00053 2.63741 R25 2.05024 0.00119 0.00060 0.00244 0.00304 2.05327 R26 2.63827 -0.00005 -0.00112 0.00197 0.00085 2.63913 R27 2.05061 0.00129 0.00060 0.00271 0.00331 2.05392 R28 2.05134 0.00095 0.00053 0.00183 0.00236 2.05370 R29 2.64685 0.00005 -0.00115 0.00222 0.00107 2.64792 R30 2.65030 0.00038 -0.00120 0.00289 0.00169 2.65199 R31 2.63789 -0.00008 -0.00111 0.00187 0.00076 2.63865 R32 2.04983 0.00090 0.00051 0.00171 0.00221 2.05205 R33 2.63740 -0.00022 -0.00114 0.00165 0.00051 2.63791 R34 2.05067 0.00129 0.00059 0.00274 0.00333 2.05400 R35 2.63774 -0.00008 -0.00115 0.00193 0.00078 2.63853 R36 2.05024 0.00120 0.00061 0.00245 0.00306 2.05330 R37 2.63719 -0.00014 -0.00110 0.00180 0.00070 2.63789 R38 2.05067 0.00127 0.00059 0.00268 0.00327 2.05394 R39 2.05210 0.00097 0.00053 0.00190 0.00243 2.05453 A1 1.50154 0.00030 -0.00049 0.00169 0.00118 1.50272 A2 1.97764 -0.00075 -0.00180 -0.01952 -0.02133 1.95630 A3 2.07621 0.00003 -0.00074 0.00538 0.00460 2.08080 A4 1.92637 0.00047 0.00200 0.00979 0.01180 1.93817 A5 2.03748 0.00028 -0.00100 0.00996 0.00897 2.04645 A6 1.91317 -0.00019 0.00157 -0.00486 -0.00344 1.90973 A7 2.50766 0.00055 -0.00070 0.00269 0.00204 2.50971 A8 1.64093 -0.00032 0.00048 -0.00185 -0.00140 1.63953 A9 2.13411 -0.00022 0.00022 -0.00079 -0.00059 2.13352 A10 2.02713 -0.00005 -0.00031 0.00047 0.00013 2.02726 A11 2.14960 0.00016 -0.00034 0.00142 0.00109 2.15070 A12 2.10643 -0.00011 0.00065 -0.00191 -0.00125 2.10518 A13 2.12165 0.00024 0.00009 0.00048 0.00056 2.12222 A14 2.08589 -0.00031 -0.00017 -0.00115 -0.00132 2.08456 A15 2.07564 0.00007 0.00008 0.00068 0.00076 2.07640 A16 2.12222 0.00022 0.00010 0.00034 0.00044 2.12266 A17 2.07553 0.00008 0.00006 0.00075 0.00081 2.07634 A18 2.08543 -0.00029 -0.00017 -0.00108 -0.00125 2.08418 A19 2.02719 -0.00007 -0.00031 0.00039 0.00005 2.02724 A20 2.10537 -0.00007 0.00062 -0.00161 -0.00098 2.10440 A21 2.15062 0.00014 -0.00031 0.00121 0.00091 2.15153 A22 2.13350 -0.00011 0.00020 -0.00041 -0.00022 2.13328 A23 1.63988 -0.00027 0.00048 -0.00160 -0.00115 1.63872 A24 2.50947 0.00039 -0.00069 0.00208 0.00145 2.51092 A25 1.50078 0.00030 -0.00048 0.00157 0.00107 1.50185 A26 2.04895 0.00036 -0.00078 0.01032 0.00956 2.05851 A27 1.92056 0.00049 0.00194 0.01063 0.01258 1.93314 A28 2.07221 -0.00011 -0.00084 0.00406 0.00317 2.07538 A29 1.97817 -0.00069 -0.00179 -0.01951 -0.02131 1.95686 A30 1.91203 -0.00020 0.00148 -0.00479 -0.00347 1.90856 A31 2.10866 -0.00065 0.00012 -0.00290 -0.00279 2.10587 A32 2.11278 0.00068 0.00001 0.00244 0.00244 2.11522 A33 2.06133 -0.00003 -0.00014 0.00027 0.00013 2.06146 A34 2.11270 -0.00001 0.00013 -0.00016 -0.00003 2.11267 A35 2.08809 -0.00014 0.00020 -0.00123 -0.00103 2.08706 A36 2.08239 0.00015 -0.00032 0.00138 0.00106 2.08345 A37 2.09865 0.00001 -0.00007 0.00000 -0.00007 2.09858 A38 2.08775 0.00007 0.00015 0.00022 0.00037 2.08812 A39 2.09678 -0.00007 -0.00008 -0.00022 -0.00030 2.09648 A40 2.08291 0.00012 0.00002 0.00024 0.00026 2.08317 A41 2.10022 -0.00007 -0.00002 -0.00016 -0.00018 2.10004 A42 2.10006 -0.00005 -0.00000 -0.00009 -0.00009 2.09997 A43 2.09803 0.00007 -0.00005 0.00033 0.00028 2.09831 A44 2.09726 -0.00006 -0.00010 -0.00010 -0.00020 2.09706 A45 2.08789 -0.00001 0.00015 -0.00023 -0.00008 2.08781 A46 2.11271 -0.00015 0.00011 -0.00065 -0.00054 2.11217 A47 2.08892 0.00031 0.00021 0.00128 0.00149 2.09040 A48 2.08155 -0.00016 -0.00031 -0.00064 -0.00095 2.08060 A49 2.11783 -0.00040 0.00015 -0.00195 -0.00181 2.11602 A50 2.10270 0.00037 -0.00001 0.00130 0.00128 2.10398 A51 2.06235 0.00003 -0.00014 0.00051 0.00036 2.06271 A52 2.11154 -0.00003 0.00012 -0.00024 -0.00012 2.11142 A53 2.08848 -0.00012 0.00026 -0.00120 -0.00094 2.08754 A54 2.08314 0.00014 -0.00038 0.00143 0.00105 2.08418 A55 2.09913 -0.00001 -0.00007 -0.00005 -0.00013 2.09901 A56 2.08748 0.00006 0.00017 0.00015 0.00033 2.08781 A57 2.09656 -0.00006 -0.00010 -0.00010 -0.00020 2.09636 A58 2.08320 0.00012 0.00003 0.00029 0.00032 2.08351 A59 2.10007 -0.00006 -0.00002 -0.00014 -0.00015 2.09992 A60 2.09991 -0.00006 -0.00001 -0.00016 -0.00017 2.09974 A61 2.09738 0.00007 -0.00006 0.00038 0.00032 2.09770 A62 2.09743 -0.00007 -0.00008 -0.00023 -0.00031 2.09713 A63 2.08836 0.00000 0.00014 -0.00015 -0.00001 2.08835 A64 2.11275 -0.00019 0.00012 -0.00086 -0.00074 2.11201 A65 2.08722 0.00026 0.00016 0.00107 0.00123 2.08845 A66 2.08322 -0.00007 -0.00028 -0.00021 -0.00050 2.08272 D1 3.11217 0.00018 -0.00013 0.01383 0.01368 3.12585 D2 0.00758 -0.00011 -0.00025 0.01207 0.01178 0.01937 D3 1.18369 -0.00040 -0.00195 0.00409 0.00218 1.18588 D4 -1.92089 -0.00069 -0.00208 0.00233 0.00028 -1.92061 D5 -1.10290 0.00070 -0.00169 0.02762 0.02590 -1.07700 D6 2.07570 0.00041 -0.00182 0.02586 0.02400 2.09970 D7 -0.00686 0.00008 0.00023 -0.01096 -0.01076 -0.01762 D8 -2.10863 -0.00004 0.00159 -0.01880 -0.01720 -2.12583 D9 1.97238 -0.00050 -0.00175 -0.03034 -0.03214 1.94024 D10 1.97258 -0.00057 -0.00176 -0.03038 -0.03219 1.94039 D11 -0.12919 -0.00069 -0.00041 -0.03823 -0.03864 -0.16782 D12 -2.33136 -0.00116 -0.00374 -0.04977 -0.05358 -2.38494 D13 -2.11110 -0.00018 0.00149 -0.02018 -0.01867 -2.12977 D14 2.07032 -0.00030 0.00285 -0.02802 -0.02512 2.04520 D15 -0.13185 -0.00077 -0.00049 -0.03956 -0.04006 -0.17191 D16 0.64487 -0.00090 0.00125 -0.05746 -0.05620 0.58867 D17 -2.52405 -0.00103 0.00104 -0.06360 -0.06254 -2.58659 D18 2.40705 -0.00030 -0.00042 -0.04534 -0.04576 2.36129 D19 -0.76187 -0.00043 -0.00064 -0.05147 -0.05210 -0.81397 D20 -1.67006 0.00041 0.00302 -0.02798 -0.02499 -1.69505 D21 1.44420 0.00028 0.00281 -0.03412 -0.03133 1.41287 D22 -3.12367 -0.00013 -0.00032 0.00769 0.00735 -3.11632 D23 0.01003 -0.00011 -0.00021 0.00438 0.00416 0.01419 D24 -0.02575 0.00022 -0.00017 0.00978 0.00961 -0.01614 D25 3.10795 0.00024 -0.00006 0.00647 0.00641 3.11437 D26 -3.12777 -0.00013 0.00027 -0.01519 -0.01492 3.14049 D27 -0.00792 0.00010 0.00027 -0.01261 -0.01235 -0.02027 D28 0.03975 -0.00036 0.00020 -0.01653 -0.01633 0.02342 D29 -3.12359 -0.00012 0.00020 -0.01396 -0.01376 -3.13734 D30 -0.00021 0.00003 0.00011 0.00152 0.00163 0.00141 D31 -3.14011 -0.00003 0.00012 -0.00244 -0.00232 3.14076 D32 -3.13412 0.00001 0.00000 0.00472 0.00472 -3.12940 D33 0.00917 -0.00005 0.00001 0.00077 0.00078 0.00994 D34 0.01366 -0.00013 -0.00007 -0.00669 -0.00677 0.00689 D35 -3.13115 -0.00008 -0.00005 -0.00309 -0.00315 -3.13430 D36 -3.12962 -0.00007 -0.00008 -0.00276 -0.00284 -3.13246 D37 0.00875 -0.00002 -0.00006 0.00084 0.00078 0.00953 D38 -0.00132 0.00001 0.00007 0.00061 0.00068 -0.00064 D39 -3.13871 -0.00000 0.00006 0.00398 0.00404 -3.13467 D40 -3.13968 -0.00004 0.00005 -0.00301 -0.00296 3.14055 D41 0.00612 -0.00006 0.00004 0.00036 0.00040 0.00652 D42 -0.02462 0.00023 -0.00013 0.01068 0.01055 -0.01407 D43 -3.12950 -0.00014 -0.00017 0.00644 0.00627 -3.12323 D44 3.11265 0.00025 -0.00012 0.00721 0.00709 3.11974 D45 0.00777 -0.00013 -0.00015 0.00297 0.00281 0.01058 D46 0.00758 -0.00011 -0.00025 0.01206 0.01177 0.01935 D47 2.08769 0.00046 -0.00158 0.02590 0.02427 2.11196 D48 -1.91426 -0.00072 -0.00203 0.00138 -0.00061 -1.91487 D49 3.11804 0.00021 -0.00022 0.01565 0.01540 3.13345 D50 -1.08503 0.00078 -0.00155 0.02949 0.02790 -1.05713 D51 1.19621 -0.00040 -0.00200 0.00497 0.00302 1.19923 D52 2.52341 -0.00035 -0.00060 -0.04743 -0.04803 2.47538 D53 -0.64981 -0.00050 -0.00088 -0.05467 -0.05555 -0.70536 D54 0.75715 -0.00091 0.00100 -0.05890 -0.05787 0.69928 D55 -2.41607 -0.00106 0.00072 -0.06614 -0.06539 -2.48146 D56 -1.55342 0.00045 0.00293 -0.02843 -0.02553 -1.57894 D57 1.55655 0.00029 0.00265 -0.03567 -0.03304 1.52351 D58 3.11920 -0.00027 0.00028 -0.01112 -0.01083 3.10837 D59 -0.02748 -0.00029 0.00061 -0.01231 -0.01169 -0.03917 D60 0.00832 -0.00013 0.00055 -0.00413 -0.00358 0.00474 D61 -3.13836 -0.00015 0.00088 -0.00532 -0.00444 3.14039 D62 -3.11807 0.00029 -0.00037 0.01123 0.01087 -3.10719 D63 0.02033 0.00026 -0.00042 0.01063 0.01022 0.03056 D64 -0.00727 0.00012 -0.00063 0.00412 0.00349 -0.00378 D65 3.13113 0.00010 -0.00068 0.00353 0.00284 3.13397 D66 -0.00235 0.00004 -0.00018 0.00123 0.00106 -0.00129 D67 3.13523 0.00004 0.00012 0.00101 0.00113 3.13636 D68 -3.13887 0.00006 -0.00051 0.00243 0.00192 -3.13695 D69 -0.00129 0.00006 -0.00021 0.00221 0.00199 0.00070 D70 -0.00486 0.00005 -0.00013 0.00177 0.00164 -0.00322 D71 3.13514 0.00004 0.00027 0.00101 0.00128 3.13642 D72 3.14077 0.00005 -0.00042 0.00199 0.00157 -3.14085 D73 -0.00242 0.00004 -0.00003 0.00123 0.00120 -0.00122 D74 0.00590 -0.00006 0.00004 -0.00178 -0.00173 0.00417 D75 -3.13955 -0.00005 0.00037 -0.00186 -0.00149 -3.14104 D76 -3.13410 -0.00005 -0.00035 -0.00102 -0.00137 -3.13547 D77 0.00364 -0.00004 -0.00003 -0.00110 -0.00113 0.00251 D78 0.00023 -0.00003 0.00035 -0.00122 -0.00087 -0.00064 D79 -3.13818 -0.00000 0.00040 -0.00063 -0.00023 -3.13841 D80 -3.13753 -0.00004 0.00003 -0.00114 -0.00111 -3.13864 D81 0.00725 -0.00002 0.00007 -0.00055 -0.00047 0.00678 D82 3.12089 -0.00028 0.00035 -0.01112 -0.01076 3.11013 D83 -0.02943 -0.00029 0.00072 -0.01228 -0.01156 -0.04098 D84 0.00602 -0.00015 0.00056 -0.00514 -0.00458 0.00144 D85 3.13888 -0.00017 0.00092 -0.00630 -0.00537 3.13351 D86 -3.11974 0.00027 -0.00045 0.01052 0.01008 -3.10967 D87 0.02046 0.00027 -0.00046 0.01077 0.01031 0.03077 D88 -0.00462 0.00013 -0.00064 0.00454 0.00389 -0.00073 D89 3.13558 0.00013 -0.00066 0.00479 0.00412 3.13970 D90 -0.00197 0.00006 -0.00018 0.00197 0.00179 -0.00018 D91 3.13488 0.00006 0.00010 0.00163 0.00172 3.13660 D92 -3.13486 0.00008 -0.00055 0.00314 0.00260 -3.13227 D93 0.00199 0.00008 -0.00027 0.00279 0.00253 0.00452 D94 -0.00359 0.00006 -0.00012 0.00192 0.00179 -0.00180 D95 3.13512 0.00004 0.00024 0.00096 0.00120 3.13632 D96 -3.14042 0.00006 -0.00041 0.00226 0.00186 -3.13856 D97 -0.00171 0.00004 -0.00004 0.00131 0.00127 -0.00044 D98 0.00497 -0.00008 0.00004 -0.00251 -0.00247 0.00250 D99 -3.14155 -0.00006 0.00032 -0.00216 -0.00184 3.13980 D100 -3.13374 -0.00006 -0.00032 -0.00156 -0.00188 -3.13562 D101 0.00293 -0.00004 -0.00005 -0.00120 -0.00125 0.00168 D102 -0.00083 -0.00001 0.00036 -0.00076 -0.00041 -0.00124 D103 -3.14103 -0.00002 0.00037 -0.00101 -0.00064 3.14151 D104 -3.13752 -0.00004 0.00008 -0.00111 -0.00103 -3.13856 D105 0.00546 -0.00004 0.00009 -0.00136 -0.00127 0.00419 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.205600 0.001800 NO RMS Displacement 0.061797 0.001200 NO Predicted change in Energy=-3.834255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012337 0.045705 0.076562 2 6 0 0.035694 0.051470 1.603754 3 6 0 0.889800 0.108469 2.698758 4 6 0 0.281692 0.039542 3.961986 5 6 0 -1.108764 -0.081632 4.102650 6 6 0 -1.958289 -0.148009 2.987172 7 6 0 -1.341835 -0.085959 1.743201 8 6 0 -1.599695 -0.081586 0.235886 9 6 0 -2.283879 -1.280411 -0.394893 10 6 0 -3.349802 -1.918931 0.254716 11 6 0 -4.010429 -2.997310 -0.335658 12 6 0 -3.617595 -3.459553 -1.593345 13 6 0 -2.561650 -2.830400 -2.254407 14 6 0 -1.902475 -1.752352 -1.659681 15 1 0 -1.084341 -1.272747 -2.190439 16 1 0 -2.245522 -3.179216 -3.234056 17 1 0 -4.127816 -4.302034 -2.052125 18 1 0 -4.830776 -3.478518 0.190521 19 1 0 -3.664220 -1.573698 1.235427 20 1 0 -2.099154 0.838441 -0.095470 21 1 0 -3.033844 -0.235367 3.115904 22 1 0 -1.535025 -0.124490 5.101597 23 1 0 0.899762 0.078598 4.855223 24 1 0 1.969667 0.190885 2.608036 25 1 0 0.416296 -0.872046 -0.346423 26 6 0 0.515388 1.246929 -0.685708 27 6 0 1.602395 1.990728 -0.207599 28 6 0 2.107217 3.072439 -0.931996 29 6 0 1.532480 3.431548 -2.152371 30 6 0 0.450247 2.697740 -2.642074 31 6 0 -0.052116 1.617504 -1.914555 32 1 0 -0.895332 1.055825 -2.308934 33 1 0 -0.008008 2.967290 -3.590067 34 1 0 1.921508 4.276167 -2.714414 35 1 0 2.948332 3.637127 -0.538202 36 1 0 2.054460 1.728830 0.744357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527958 0.000000 3 C 2.773752 1.389884 0.000000 4 C 3.896539 2.371058 1.403671 0.000000 5 C 4.174656 2.751724 2.449757 1.402796 0.000000 6 C 3.506552 2.435078 2.874121 2.450092 1.403706 7 C 2.136021 1.391373 2.435382 2.752199 2.370937 8 C 1.600404 2.136180 3.507056 4.175896 3.897805 9 C 2.672220 3.338999 4.644556 5.225593 4.800610 10 C 3.876881 4.142942 5.296972 5.546820 4.817106 11 C 5.041290 5.424711 6.547197 6.790767 6.051398 12 C 5.298425 5.991264 7.174227 7.636086 7.081592 13 C 4.494929 5.471451 6.714409 7.413818 7.076636 14 C 3.133715 4.202414 5.500495 6.291631 6.051921 15 H 2.833161 4.171801 5.450617 6.437428 6.404867 16 H 5.132974 6.248655 7.472443 8.278300 8.044533 17 H 6.353842 7.046507 8.197554 8.629170 8.050325 18 H 5.970804 6.175806 7.202966 7.262095 6.379417 19 H 4.159529 4.057857 5.070515 5.060325 4.120387 20 H 2.238935 2.839764 4.156249 4.771751 4.410399 21 H 4.294893 3.433794 3.960708 3.432813 2.168694 22 H 5.253429 3.838362 3.421649 2.150832 1.086935 23 H 4.865039 3.364432 2.156695 1.086926 2.150864 24 H 3.218351 2.183637 1.086801 2.169181 3.432910 25 H 1.097683 2.191102 3.233997 4.405848 4.769152 26 C 1.517395 2.626950 3.590388 4.807646 5.227937 27 C 2.543860 3.081603 3.535195 4.789241 5.497574 28 C 3.830250 4.455052 4.842478 6.040039 6.755617 29 C 4.338034 5.270083 5.915179 7.103207 7.644861 30 C 3.825997 5.020125 5.951639 7.120957 7.459674 31 C 2.537061 3.852100 4.944396 6.093860 6.341162 32 H 2.736898 4.145439 5.400106 6.460855 6.515195 33 H 4.688267 5.956484 6.966221 8.104884 8.347784 34 H 5.424584 6.328581 6.909165 8.075414 8.639753 35 H 4.694870 5.091991 5.212187 6.348644 7.199077 36 H 2.747819 2.761796 2.793150 4.043457 4.955996 6 7 8 9 10 6 C 0.000000 7 C 1.389723 0.000000 8 C 2.775351 1.529218 0.000000 9 C 3.581438 2.624044 1.517621 0.000000 10 C 3.541015 3.099565 2.537532 1.402102 0.000000 11 C 4.834355 4.463072 3.826193 2.435616 1.395662 12 C 5.890734 5.262391 4.339201 2.822011 2.420859 13 C 5.918903 5.000077 3.831826 2.436681 2.783462 14 C 4.916327 3.830247 2.544860 1.402814 2.405706 15 H 5.369960 4.116830 2.751637 2.159384 3.395387 16 H 6.926355 5.929417 4.696052 3.415814 3.870309 17 H 6.881662 6.319927 5.425732 3.908545 3.406758 18 H 5.211979 5.108129 4.688400 3.414831 2.151678 19 H 2.830441 2.804403 2.736374 2.156223 1.086203 20 H 3.239692 2.192888 1.098046 2.147862 3.047925 21 H 1.086748 2.183926 3.221015 3.739019 3.334759 22 H 2.156501 3.364168 4.866329 5.666421 5.477744 23 H 3.421903 3.838817 5.254638 6.288576 6.573704 24 H 3.960736 3.433748 4.294378 5.410633 6.187583 25 H 4.156409 2.841740 2.242349 2.731311 3.954849 26 C 4.642734 3.335486 2.662304 3.782581 5.083971 27 C 5.240156 4.097163 3.839863 5.083165 6.326407 28 C 6.500731 5.387775 5.005299 6.206248 7.490068 29 C 7.170328 5.984148 5.277917 6.313152 7.632718 30 C 6.751869 5.494649 4.495505 5.324562 6.644202 31 C 5.547744 4.236076 3.147428 3.960815 5.299702 32 H 5.534241 4.233536 2.875054 3.324096 4.630972 33 H 7.534505 6.288495 5.144612 5.782015 7.058690 34 H 8.193549 7.039026 6.331915 7.344456 8.659197 35 H 7.129548 6.121414 5.925588 7.181835 8.435935 36 H 4.965370 3.978187 4.109622 5.401353 6.538498 11 12 13 14 15 11 C 0.000000 12 C 1.396340 0.000000 13 C 2.410066 1.395656 0.000000 14 C 2.783240 2.420861 1.396566 0.000000 15 H 3.869925 3.399414 2.147747 1.086770 0.000000 16 H 3.398338 2.157106 1.086887 2.152273 2.464164 17 H 2.159246 1.086544 2.158588 3.406909 4.296330 18 H 1.086920 2.157394 3.398039 3.870122 4.956831 19 H 2.148217 3.400084 3.869612 3.393716 4.299175 20 H 4.292278 4.798129 4.281974 3.032762 3.142587 21 H 4.527177 5.737000 5.983094 5.136872 5.747521 22 H 6.629062 7.764148 7.904853 6.964182 7.395633 23 H 7.779231 8.631863 8.425585 7.324540 7.443396 24 H 7.388604 7.886368 7.300983 6.081371 5.873206 25 H 4.910475 4.951998 4.042736 2.806473 2.410989 26 C 6.214428 6.329006 5.343555 3.973710 3.342471 27 C 7.510042 7.672949 6.691186 5.329476 4.669098 28 C 8.638465 8.710785 7.641374 6.315518 5.536277 29 C 8.680698 8.621082 7.482266 6.238148 5.383270 30 C 7.592811 7.453819 6.307308 5.128715 4.280619 31 C 6.281534 6.212272 5.118311 3.852885 3.081420 32 H 5.479558 5.320848 4.228750 3.053150 2.339234 33 H 7.885874 7.636774 6.474433 5.439708 4.592970 34 H 9.682450 9.580178 8.415082 7.216533 6.332466 35 H 9.616711 9.725615 8.667996 7.337202 6.564998 36 H 7.764388 8.034698 7.147561 5.792699 5.241618 16 17 18 19 20 16 H 0.000000 17 H 2.490123 0.000000 18 H 4.301262 2.490340 0.000000 19 H 4.956478 4.297294 2.465973 0.000000 20 H 5.100365 5.862461 5.116609 3.168459 0.000000 21 H 7.043416 6.666565 4.722803 2.392635 3.512781 22 H 8.906137 8.680448 6.799275 4.645530 5.315541 23 H 9.270524 9.600934 8.200707 6.054993 5.837826 24 H 7.953330 8.892847 8.096600 6.061229 4.927837 25 H 4.554859 5.943332 5.883348 4.432288 3.052250 26 C 5.805813 7.363248 7.188818 5.395908 2.711286 27 C 7.119989 8.708413 8.453216 6.521096 3.878377 28 C 7.957953 9.721789 9.607853 7.719702 4.835709 29 C 7.690615 9.584221 9.681384 7.970907 4.913636 30 C 6.492783 8.384720 8.605752 7.085833 4.054828 31 C 5.436970 7.188267 7.296327 5.757903 2.847170 32 H 4.540313 6.262711 6.503481 5.209954 2.529005 33 H 6.550783 8.495949 8.893840 7.567949 4.595335 34 H 8.556688 10.517532 10.684903 9.001251 5.902758 35 H 8.983668 10.742165 10.567780 8.603738 5.788417 36 H 7.642417 9.078115 8.650416 6.622020 4.330197 21 22 23 24 25 21 H 0.000000 22 H 2.490326 0.000000 23 H 4.312431 2.455633 0.000000 24 H 5.047251 4.312791 2.491415 0.000000 25 H 4.929152 5.835016 5.309857 3.503086 0.000000 26 C 5.408004 6.291095 5.675795 3.752187 2.148252 27 C 6.123389 6.519595 5.457298 3.361864 3.101867 28 C 7.331956 7.738896 6.626683 4.566629 4.331405 29 C 7.877329 8.641472 7.794163 5.775336 4.798774 30 C 7.341411 8.477660 7.954334 6.013037 4.244353 31 C 6.134277 7.379698 7.007439 5.155258 2.979313 32 H 5.972376 7.531156 7.449998 5.756121 3.047704 33 H 8.023886 9.350717 8.971706 7.073621 5.043983 34 H 8.882683 9.612670 8.715673 6.709719 5.863202 35 H 8.008441 8.127582 6.778555 4.767933 5.175000 36 H 5.947532 5.941779 4.577752 2.417802 3.261585 26 27 28 29 30 26 C 0.000000 27 C 1.401217 0.000000 28 C 2.434556 1.396314 0.000000 29 C 2.821017 2.421361 1.395922 0.000000 30 C 2.436486 2.784596 2.410459 1.396249 0.000000 31 C 1.403372 2.406326 2.782980 2.420384 1.395909 32 H 2.159054 3.395334 3.870141 3.400418 2.148825 33 H 3.415976 3.871455 3.398614 2.157686 1.086898 34 H 3.907571 3.407225 2.158811 1.086562 2.158998 35 H 3.413799 2.152086 1.086932 2.156952 3.398404 36 H 2.155471 1.085898 2.149006 3.400404 3.870426 31 32 33 34 35 31 C 0.000000 32 H 1.087212 0.000000 33 H 2.152024 2.466241 0.000000 34 H 3.406385 4.297628 2.490574 0.000000 35 H 3.869873 4.957052 4.301454 2.489706 0.000000 36 H 3.394094 4.298464 4.957297 4.297639 2.466893 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594149 0.024303 0.554071 2 6 0 0.526346 1.548660 0.474123 3 6 0 1.068585 2.723554 0.981449 4 6 0 0.522019 3.919657 0.490638 5 6 0 -0.513086 3.920616 -0.456143 6 6 0 -1.057745 2.725797 -0.952275 7 6 0 -0.511937 1.549682 -0.452099 8 6 0 -0.579322 0.024155 -0.534166 9 6 0 -1.879418 -0.673036 -0.178011 10 6 0 -3.111620 -0.133796 -0.573977 11 6 0 -4.309949 -0.788309 -0.285030 12 6 0 -4.299736 -2.000945 0.407193 13 6 0 -3.080365 -2.552587 0.803024 14 6 0 -1.883555 -1.893890 0.512920 15 1 0 -0.943313 -2.339786 0.826275 16 1 0 -3.057310 -3.496121 1.342037 17 1 0 -5.232128 -2.509257 0.637070 18 1 0 -5.252548 -0.347191 -0.598587 19 1 0 -3.136234 0.810961 -1.109389 20 1 0 -0.215723 -0.354484 -1.498600 21 1 0 -1.855095 2.746371 -1.690401 22 1 0 -0.899947 4.871947 -0.812142 23 1 0 0.905902 4.870199 0.851901 24 1 0 1.862604 2.741228 1.723310 25 1 0 0.236095 -0.354698 1.520024 26 6 0 1.885876 -0.680212 0.183143 27 6 0 3.132692 -0.095161 0.441162 28 6 0 4.318430 -0.764402 0.131587 29 6 0 4.279192 -2.035710 -0.443596 30 6 0 3.043738 -2.631810 -0.704035 31 6 0 1.860528 -1.959215 -0.393885 32 1 0 0.906216 -2.436418 -0.602682 33 1 0 2.998389 -3.620556 -1.153114 34 1 0 5.201327 -2.555219 -0.689347 35 1 0 5.273582 -0.287988 0.336851 36 1 0 3.179235 0.896917 0.880238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4267357 0.2784008 0.1793458 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.2880896858 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.61D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000480 -0.001233 -0.000713 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730172327 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001010799 0.002470424 0.000564157 2 6 0.001601890 -0.001017712 0.000164628 3 6 -0.000859041 0.000012887 -0.000395065 4 6 -0.000956238 -0.000192166 -0.000090316 5 6 0.000905798 0.000163631 -0.000263404 6 6 0.000779009 -0.000067038 -0.000554265 7 6 -0.001541069 0.001097802 0.000486483 8 6 0.000999794 -0.002412873 0.000475702 9 6 -0.000670012 0.000085464 -0.000205005 10 6 0.000259795 -0.000390213 -0.000326917 11 6 0.000426414 0.000206952 -0.000423621 12 6 0.000243738 0.000438654 0.000395439 13 6 -0.000072963 0.000304696 0.000579284 14 6 -0.000722449 0.000022881 0.000090767 15 1 0.000435263 -0.000281728 0.000212183 16 1 0.000035264 -0.000054467 -0.000061922 17 1 -0.000093221 -0.000017405 -0.000071323 18 1 -0.000069170 -0.000059772 0.000009562 19 1 0.000155293 -0.000247472 -0.000111328 20 1 0.000505979 0.000684857 -0.000366206 21 1 -0.000047959 0.000008731 0.000118362 22 1 -0.000083575 -0.000068441 0.000060508 23 1 0.000098682 0.000077234 0.000038007 24 1 0.000087941 0.000038979 0.000062437 25 1 -0.000612435 -0.000793702 -0.000312798 26 6 0.000708468 -0.000149338 -0.000328904 27 6 -0.000385673 0.000312222 -0.000326021 28 6 -0.000490234 -0.000193849 -0.000412502 29 6 -0.000107396 -0.000410298 0.000514552 30 6 0.000092310 -0.000307515 0.000600199 31 6 0.000720476 0.000116441 -0.000136891 32 1 -0.000276848 0.000322262 0.000199150 33 1 -0.000035479 0.000056451 -0.000065692 34 1 0.000082882 0.000011631 -0.000096283 35 1 0.000070624 0.000055470 -0.000003078 36 1 -0.000175059 0.000176318 -0.000019879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470424 RMS 0.000560265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986354 RMS 0.000255075 Search for a local minimum. Step number 4 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.50D-04 DEPred=-3.83D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.4270D+00 6.3885D-01 Trust test= 9.13D-01 RLast= 2.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00603 0.00648 0.00993 0.01628 0.01815 Eigenvalues --- 0.01922 0.01952 0.02603 0.02756 0.02767 Eigenvalues --- 0.02777 0.02816 0.02829 0.02832 0.02834 Eigenvalues --- 0.02839 0.02847 0.02848 0.02859 0.02860 Eigenvalues --- 0.02862 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02869 0.02881 0.02887 0.02896 0.03726 Eigenvalues --- 0.03772 0.05314 0.05589 0.07005 0.07676 Eigenvalues --- 0.08528 0.10985 0.15923 0.15988 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.21193 0.21991 0.22000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22242 0.22579 0.23470 Eigenvalues --- 0.23499 0.24604 0.24982 0.25452 0.28628 Eigenvalues --- 0.30991 0.31414 0.31512 0.31846 0.32061 Eigenvalues --- 0.33208 0.33233 0.33239 0.33246 0.33248 Eigenvalues --- 0.33253 0.33260 0.33274 0.33398 0.33410 Eigenvalues --- 0.33427 0.33442 0.33572 0.33723 0.46805 Eigenvalues --- 0.50370 0.50382 0.50611 0.50654 0.50975 Eigenvalues --- 0.53609 0.55292 0.56129 0.56133 0.56513 Eigenvalues --- 0.56613 0.56713 0.56911 0.56924 0.57223 Eigenvalues --- 0.57522 0.60227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.13352520D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.12600 -0.12600 Iteration 1 RMS(Cart)= 0.01013760 RMS(Int)= 0.00003587 Iteration 2 RMS(Cart)= 0.00005802 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88742 -0.00023 -0.00100 -0.00087 -0.00187 2.88556 R2 3.02432 -0.00096 -0.00025 -0.00499 -0.00524 3.01908 R3 2.07432 0.00054 0.00060 0.00173 0.00233 2.07665 R4 2.86746 0.00010 -0.00014 0.00036 0.00021 2.86767 R5 2.62650 -0.00078 -0.00001 -0.00106 -0.00107 2.62543 R6 2.62931 0.00056 0.00076 0.00164 0.00240 2.63171 R7 2.65255 -0.00019 0.00015 -0.00010 0.00005 2.65261 R8 2.05376 0.00009 0.00034 0.00027 0.00061 2.05437 R9 2.65090 -0.00099 0.00002 -0.00159 -0.00157 2.64933 R10 2.05399 0.00009 0.00038 0.00030 0.00068 2.05467 R11 2.65262 -0.00018 0.00015 -0.00007 0.00008 2.65270 R12 2.05401 0.00009 0.00037 0.00030 0.00067 2.05468 R13 2.62620 -0.00074 -0.00002 -0.00098 -0.00100 2.62520 R14 2.05366 0.00006 0.00034 0.00020 0.00055 2.05420 R15 2.88980 -0.00020 -0.00102 -0.00072 -0.00174 2.88807 R16 2.86789 -0.00001 -0.00009 0.00003 -0.00005 2.86783 R17 2.07501 0.00045 0.00063 0.00146 0.00209 2.07709 R18 2.64959 -0.00041 0.00015 -0.00045 -0.00029 2.64930 R19 2.65093 -0.00056 0.00021 -0.00070 -0.00050 2.65044 R20 2.63742 -0.00041 0.00008 -0.00046 -0.00038 2.63704 R21 2.05263 -0.00022 0.00028 -0.00063 -0.00035 2.05228 R22 2.63870 -0.00066 0.00008 -0.00089 -0.00081 2.63789 R23 2.05398 0.00008 0.00042 0.00029 0.00071 2.05469 R24 2.63741 -0.00050 0.00007 -0.00065 -0.00058 2.63683 R25 2.05327 0.00009 0.00038 0.00029 0.00067 2.05395 R26 2.63913 -0.00063 0.00011 -0.00085 -0.00075 2.63838 R27 2.05392 0.00008 0.00042 0.00029 0.00071 2.05462 R28 2.05370 0.00010 0.00030 0.00031 0.00061 2.05431 R29 2.64792 -0.00045 0.00013 -0.00051 -0.00038 2.64754 R30 2.65199 -0.00041 0.00021 -0.00043 -0.00022 2.65177 R31 2.63865 -0.00038 0.00010 -0.00040 -0.00031 2.63834 R32 2.05205 -0.00013 0.00028 -0.00037 -0.00009 2.05196 R33 2.63791 -0.00073 0.00006 -0.00103 -0.00096 2.63695 R34 2.05400 0.00008 0.00042 0.00029 0.00071 2.05471 R35 2.63853 -0.00048 0.00010 -0.00059 -0.00049 2.63804 R36 2.05330 0.00009 0.00039 0.00030 0.00068 2.05398 R37 2.63789 -0.00065 0.00009 -0.00090 -0.00081 2.63707 R38 2.05394 0.00009 0.00041 0.00030 0.00071 2.05465 R39 2.05453 -0.00002 0.00031 -0.00005 0.00026 2.05479 A1 1.50272 0.00022 0.00015 0.00113 0.00125 1.50397 A2 1.95630 -0.00012 -0.00269 0.00018 -0.00251 1.95380 A3 2.08080 0.00007 0.00058 0.00376 0.00432 2.08512 A4 1.93817 -0.00060 0.00149 -0.00924 -0.00775 1.93042 A5 2.04645 0.00014 0.00113 0.00245 0.00356 2.05002 A6 1.90973 0.00021 -0.00043 0.00078 0.00033 1.91006 A7 2.50971 0.00035 0.00026 0.00150 0.00176 2.51146 A8 1.63953 -0.00020 -0.00018 -0.00086 -0.00106 1.63847 A9 2.13352 -0.00014 -0.00007 -0.00043 -0.00051 2.13301 A10 2.02726 0.00011 0.00002 0.00053 0.00055 2.02781 A11 2.15070 0.00001 0.00014 0.00027 0.00041 2.15110 A12 2.10518 -0.00013 -0.00016 -0.00078 -0.00094 2.10424 A13 2.12222 0.00005 0.00007 -0.00003 0.00004 2.12226 A14 2.08456 -0.00009 -0.00017 -0.00038 -0.00055 2.08401 A15 2.07640 0.00004 0.00010 0.00042 0.00051 2.07691 A16 2.12266 0.00005 0.00006 -0.00002 0.00003 2.12269 A17 2.07634 0.00004 0.00010 0.00037 0.00047 2.07681 A18 2.08418 -0.00008 -0.00016 -0.00035 -0.00050 2.08368 A19 2.02724 0.00011 0.00001 0.00059 0.00059 2.02783 A20 2.10440 -0.00017 -0.00012 -0.00106 -0.00119 2.10321 A21 2.15153 0.00006 0.00011 0.00049 0.00061 2.15213 A22 2.13328 -0.00018 -0.00003 -0.00061 -0.00065 2.13263 A23 1.63872 -0.00031 -0.00015 -0.00120 -0.00137 1.63735 A24 2.51092 0.00049 0.00018 0.00199 0.00217 2.51309 A25 1.50185 0.00030 0.00013 0.00132 0.00144 1.50329 A26 2.05851 -0.00014 0.00120 -0.00051 0.00067 2.05918 A27 1.93314 -0.00053 0.00159 -0.00845 -0.00686 1.92628 A28 2.07538 0.00018 0.00040 0.00484 0.00523 2.08061 A29 1.95686 -0.00018 -0.00269 0.00071 -0.00198 1.95488 A30 1.90856 0.00028 -0.00044 0.00116 0.00068 1.90925 A31 2.10587 0.00082 -0.00035 0.00315 0.00279 2.10866 A32 2.11522 -0.00070 0.00031 -0.00258 -0.00228 2.11294 A33 2.06146 -0.00012 0.00002 -0.00038 -0.00037 2.06109 A34 2.11267 0.00001 -0.00000 0.00007 0.00006 2.11273 A35 2.08706 0.00006 -0.00013 0.00029 0.00016 2.08722 A36 2.08345 -0.00007 0.00013 -0.00036 -0.00023 2.08322 A37 2.09858 0.00002 -0.00001 0.00011 0.00009 2.09867 A38 2.08812 0.00003 0.00005 0.00019 0.00024 2.08835 A39 2.09648 -0.00005 -0.00004 -0.00030 -0.00033 2.09615 A40 2.08317 -0.00002 0.00003 -0.00012 -0.00009 2.08308 A41 2.10004 0.00001 -0.00002 0.00006 0.00003 2.10008 A42 2.09997 0.00001 -0.00001 0.00006 0.00005 2.10002 A43 2.09831 0.00002 0.00003 0.00002 0.00005 2.09836 A44 2.09706 -0.00002 -0.00002 -0.00008 -0.00010 2.09696 A45 2.08781 0.00000 -0.00001 0.00005 0.00004 2.08785 A46 2.11217 0.00009 -0.00007 0.00033 0.00026 2.11243 A47 2.09040 -0.00008 0.00019 -0.00035 -0.00017 2.09023 A48 2.08060 -0.00001 -0.00012 0.00004 -0.00008 2.08052 A49 2.11602 0.00041 -0.00023 0.00155 0.00132 2.11733 A50 2.10398 -0.00022 0.00016 -0.00076 -0.00060 2.10338 A51 2.06271 -0.00019 0.00005 -0.00063 -0.00059 2.06212 A52 2.11142 0.00006 -0.00001 0.00030 0.00028 2.11170 A53 2.08754 -0.00001 -0.00012 -0.00009 -0.00021 2.08733 A54 2.08418 -0.00005 0.00013 -0.00021 -0.00007 2.08411 A55 2.09901 0.00002 -0.00002 0.00007 0.00005 2.09905 A56 2.08781 0.00003 0.00004 0.00017 0.00022 2.08803 A57 2.09636 -0.00004 -0.00003 -0.00024 -0.00026 2.09609 A58 2.08351 -0.00003 0.00004 -0.00018 -0.00015 2.08337 A59 2.09992 0.00002 -0.00002 0.00015 0.00013 2.10005 A60 2.09974 0.00000 -0.00002 0.00003 0.00001 2.09975 A61 2.09770 0.00004 0.00004 0.00011 0.00015 2.09785 A62 2.09713 -0.00005 -0.00004 -0.00021 -0.00025 2.09687 A63 2.08835 0.00001 -0.00000 0.00010 0.00010 2.08845 A64 2.11201 0.00009 -0.00009 0.00035 0.00025 2.11226 A65 2.08845 -0.00001 0.00016 0.00007 0.00022 2.08868 A66 2.08272 -0.00009 -0.00006 -0.00042 -0.00048 2.08224 D1 3.12585 -0.00018 0.00172 -0.00180 -0.00007 3.12578 D2 0.01937 -0.00032 0.00148 -0.01041 -0.00893 0.01044 D3 1.18588 0.00039 0.00027 0.00773 0.00801 1.19389 D4 -1.92061 0.00025 0.00004 -0.00088 -0.00084 -1.92145 D5 -1.07700 0.00014 0.00326 0.00263 0.00590 -1.07110 D6 2.09970 -0.00000 0.00302 -0.00598 -0.00296 2.09674 D7 -0.01762 0.00028 -0.00136 0.00946 0.00811 -0.00951 D8 -2.12583 -0.00006 -0.00217 0.00322 0.00106 -2.12477 D9 1.94024 0.00017 -0.00405 0.01005 0.00599 1.94623 D10 1.94039 0.00019 -0.00406 0.00932 0.00526 1.94566 D11 -0.16782 -0.00016 -0.00487 0.00309 -0.00178 -0.16960 D12 -2.38494 0.00007 -0.00675 0.00991 0.00315 -2.38179 D13 -2.12977 0.00005 -0.00235 0.00395 0.00160 -2.12817 D14 2.04520 -0.00030 -0.00317 -0.00229 -0.00544 2.03976 D15 -0.17191 -0.00007 -0.00505 0.00454 -0.00052 -0.17243 D16 0.58867 -0.00022 -0.00708 -0.01317 -0.02025 0.56842 D17 -2.58659 -0.00011 -0.00788 -0.00752 -0.01540 -2.60199 D18 2.36129 0.00021 -0.00577 -0.00762 -0.01339 2.34791 D19 -0.81397 0.00032 -0.00656 -0.00197 -0.00854 -0.82250 D20 -1.69505 -0.00032 -0.00315 -0.01782 -0.02097 -1.71603 D21 1.41287 -0.00021 -0.00395 -0.01217 -0.01612 1.39675 D22 -3.11632 -0.00021 0.00093 -0.00882 -0.00791 -3.12422 D23 0.01419 -0.00012 0.00052 -0.00622 -0.00570 0.00849 D24 -0.01614 -0.00004 0.00121 0.00135 0.00255 -0.01359 D25 3.11437 0.00005 0.00081 0.00395 0.00476 3.11912 D26 3.14049 0.00018 -0.00188 0.00448 0.00260 -3.14009 D27 -0.02027 0.00034 -0.00156 0.01092 0.00935 -0.01091 D28 0.02342 0.00006 -0.00206 -0.00159 -0.00363 0.01979 D29 -3.13734 0.00023 -0.00173 0.00485 0.00312 -3.13422 D30 0.00141 -0.00001 0.00021 -0.00088 -0.00067 0.00074 D31 3.14076 0.00006 -0.00029 0.00121 0.00092 -3.14151 D32 -3.12940 -0.00010 0.00059 -0.00341 -0.00282 -3.13222 D33 0.00994 -0.00003 0.00010 -0.00133 -0.00124 0.00871 D34 0.00689 0.00004 -0.00085 0.00061 -0.00024 0.00665 D35 -3.13430 -0.00002 -0.00040 -0.00101 -0.00140 -3.13570 D36 -3.13246 -0.00002 -0.00036 -0.00146 -0.00182 -3.13428 D37 0.00953 -0.00008 0.00010 -0.00308 -0.00298 0.00655 D38 -0.00064 -0.00002 0.00009 -0.00071 -0.00063 -0.00126 D39 -3.13467 -0.00010 0.00051 -0.00280 -0.00230 -3.13697 D40 3.14055 0.00004 -0.00037 0.00091 0.00054 3.14110 D41 0.00652 -0.00004 0.00005 -0.00117 -0.00113 0.00539 D42 -0.01407 -0.00003 0.00133 0.00119 0.00251 -0.01156 D43 -3.12323 -0.00028 0.00079 -0.00963 -0.00885 -3.13208 D44 3.11974 0.00005 0.00089 0.00333 0.00422 3.12396 D45 0.01058 -0.00020 0.00035 -0.00749 -0.00714 0.00344 D46 0.01935 -0.00032 0.00148 -0.01040 -0.00892 0.01043 D47 2.11196 -0.00026 0.00306 -0.00906 -0.00600 2.10596 D48 -1.91487 0.00015 -0.00008 -0.00185 -0.00192 -1.91679 D49 3.13345 -0.00011 0.00194 -0.00124 0.00071 3.13415 D50 -1.05713 -0.00005 0.00352 0.00010 0.00362 -1.05351 D51 1.19923 0.00036 0.00038 0.00731 0.00770 1.20693 D52 2.47538 0.00030 -0.00605 0.00232 -0.00373 2.47165 D53 -0.70536 0.00041 -0.00700 0.00800 0.00101 -0.70435 D54 0.69928 -0.00012 -0.00729 -0.00225 -0.00954 0.68974 D55 -2.48146 -0.00001 -0.00824 0.00343 -0.00480 -2.48626 D56 -1.57894 -0.00032 -0.00322 -0.00901 -0.01223 -1.59117 D57 1.52351 -0.00020 -0.00416 -0.00333 -0.00749 1.51601 D58 3.10837 -0.00008 -0.00136 -0.00165 -0.00301 3.10536 D59 -0.03917 -0.00008 -0.00147 -0.00156 -0.00303 -0.04220 D60 0.00474 -0.00018 -0.00045 -0.00711 -0.00757 -0.00282 D61 3.14039 -0.00017 -0.00056 -0.00702 -0.00758 3.13280 D62 -3.10719 0.00001 0.00137 0.00025 0.00162 -3.10557 D63 0.03056 0.00022 0.00129 0.00736 0.00866 0.03921 D64 -0.00378 0.00014 0.00044 0.00587 0.00631 0.00253 D65 3.13397 0.00036 0.00036 0.01299 0.01334 -3.13587 D66 -0.00129 0.00008 0.00013 0.00307 0.00321 0.00191 D67 3.13636 0.00006 0.00014 0.00221 0.00235 3.13871 D68 -3.13695 0.00007 0.00024 0.00298 0.00323 -3.13373 D69 0.00070 0.00005 0.00025 0.00211 0.00237 0.00307 D70 -0.00322 0.00006 0.00021 0.00238 0.00259 -0.00063 D71 3.13642 0.00000 0.00016 0.00005 0.00021 3.13663 D72 -3.14085 0.00008 0.00020 0.00325 0.00345 -3.13740 D73 -0.00122 0.00002 0.00015 0.00092 0.00107 -0.00015 D74 0.00417 -0.00010 -0.00022 -0.00361 -0.00383 0.00034 D75 -3.14104 -0.00013 -0.00019 -0.00491 -0.00510 3.13705 D76 -3.13547 -0.00004 -0.00017 -0.00128 -0.00145 -3.13692 D77 0.00251 -0.00007 -0.00014 -0.00258 -0.00272 -0.00021 D78 -0.00064 -0.00001 -0.00011 -0.00058 -0.00069 -0.00133 D79 -3.13841 -0.00022 -0.00003 -0.00766 -0.00768 3.13709 D80 -3.13864 0.00003 -0.00014 0.00072 0.00058 -3.13806 D81 0.00678 -0.00018 -0.00006 -0.00636 -0.00642 0.00036 D82 3.11013 -0.00005 -0.00136 -0.00090 -0.00226 3.10788 D83 -0.04098 -0.00006 -0.00146 -0.00132 -0.00278 -0.04376 D84 0.00144 -0.00016 -0.00058 -0.00642 -0.00700 -0.00556 D85 3.13351 -0.00017 -0.00068 -0.00684 -0.00751 3.12599 D86 -3.10967 0.00000 0.00127 -0.00028 0.00099 -3.10867 D87 0.03077 0.00019 0.00130 0.00584 0.00715 0.03791 D88 -0.00073 0.00012 0.00049 0.00524 0.00573 0.00500 D89 3.13970 0.00031 0.00052 0.01136 0.01188 -3.13160 D90 -0.00018 0.00007 0.00023 0.00273 0.00296 0.00278 D91 3.13660 0.00005 0.00022 0.00213 0.00235 3.13896 D92 -3.13227 0.00008 0.00033 0.00315 0.00347 -3.12879 D93 0.00452 0.00007 0.00032 0.00255 0.00287 0.00739 D94 -0.00180 0.00006 0.00023 0.00229 0.00252 0.00071 D95 3.13632 0.00002 0.00015 0.00045 0.00060 3.13692 D96 -3.13856 0.00007 0.00023 0.00289 0.00312 -3.13544 D97 -0.00044 0.00003 0.00016 0.00104 0.00120 0.00076 D98 0.00250 -0.00009 -0.00031 -0.00346 -0.00377 -0.00127 D99 3.13980 -0.00011 -0.00023 -0.00427 -0.00450 3.13529 D100 -3.13562 -0.00005 -0.00024 -0.00162 -0.00185 -3.13747 D101 0.00168 -0.00007 -0.00016 -0.00243 -0.00259 -0.00091 D102 -0.00124 0.00000 -0.00005 -0.00036 -0.00041 -0.00165 D103 3.14151 -0.00018 -0.00008 -0.00646 -0.00654 3.13497 D104 -3.13856 0.00002 -0.00013 0.00045 0.00032 -3.13824 D105 0.00419 -0.00016 -0.00016 -0.00565 -0.00581 -0.00162 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.041082 0.001800 NO RMS Displacement 0.010144 0.001200 NO Predicted change in Energy=-5.695200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016537 0.047379 0.079520 2 6 0 0.036543 0.046604 1.605568 3 6 0 0.891975 0.099535 2.699022 4 6 0 0.285791 0.034419 3.963407 5 6 0 -1.104264 -0.078477 4.106629 6 6 0 -1.956347 -0.139781 2.992761 7 6 0 -1.342973 -0.080614 1.747719 8 6 0 -1.600681 -0.081991 0.241305 9 6 0 -2.285685 -1.279095 -0.391780 10 6 0 -3.346992 -1.925527 0.257224 11 6 0 -4.008394 -2.999692 -0.339454 12 6 0 -3.618694 -3.452217 -1.601169 13 6 0 -2.562992 -2.819633 -2.258685 14 6 0 -1.904050 -1.745022 -1.658435 15 1 0 -1.080996 -1.267124 -2.183758 16 1 0 -2.245998 -3.164165 -3.239983 17 1 0 -4.129923 -4.291699 -2.065141 18 1 0 -4.826914 -3.486163 0.185507 19 1 0 -3.657262 -1.590006 1.242411 20 1 0 -2.095951 0.840674 -0.092655 21 1 0 -3.032115 -0.222946 3.124880 22 1 0 -1.529390 -0.120019 5.106501 23 1 0 0.906303 0.071554 4.855471 24 1 0 1.972363 0.178224 2.607329 25 1 0 0.405193 -0.873616 -0.346537 26 6 0 0.513109 1.246290 -0.685277 27 6 0 1.590602 2.000184 -0.202060 28 6 0 2.098188 3.077630 -0.930552 29 6 0 1.533696 3.424605 -2.158613 30 6 0 0.456872 2.684861 -2.650561 31 6 0 -0.047275 1.608183 -1.919834 32 1 0 -0.890424 1.045844 -2.313794 33 1 0 0.003655 2.947840 -3.603240 34 1 0 1.925322 4.265924 -2.724485 35 1 0 2.933560 3.649230 -0.533488 36 1 0 2.032721 1.749786 0.757578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526971 0.000000 3 C 2.773067 1.389319 0.000000 4 C 3.895657 2.371008 1.403698 0.000000 5 C 4.173319 2.751798 2.449085 1.401967 0.000000 6 C 3.504977 2.435293 2.873411 2.449424 1.403746 7 C 2.135111 1.392643 2.435656 2.752340 2.370958 8 C 1.597631 2.135007 3.505233 4.174491 3.897072 9 C 2.670336 3.337607 4.642328 5.225463 4.803429 10 C 3.875032 4.141936 5.294534 5.547458 4.822793 11 C 5.039356 5.424439 6.546080 6.794149 6.060950 12 C 5.295983 5.990465 7.173056 7.639774 7.091082 13 C 4.491258 5.468578 6.710976 7.414554 7.082305 14 C 3.129840 4.198755 5.496143 6.290225 6.054172 15 H 2.825495 4.163384 5.440764 6.430378 6.401749 16 H 5.128706 6.244870 7.467959 8.278269 8.049705 17 H 6.351938 7.046589 8.197539 8.634652 8.062047 18 H 5.969663 6.176587 7.202824 7.266827 6.391059 19 H 4.157912 4.056424 5.066737 5.058680 4.123865 20 H 2.232246 2.839373 4.155773 4.772251 4.411606 21 H 4.294299 3.434767 3.960281 3.431889 2.168250 22 H 5.252360 3.838807 3.421574 2.150674 1.087291 23 H 4.864352 3.364368 2.156678 1.087287 2.150734 24 H 3.219108 2.183632 1.087124 2.168907 3.432118 25 H 1.098915 2.189388 3.234101 4.406178 4.768794 26 C 1.517506 2.629512 3.593337 4.809425 5.228123 27 C 2.544725 3.082060 3.537912 4.787262 5.490713 28 C 3.830761 4.457512 4.847454 6.041255 6.752030 29 C 4.337985 5.274602 5.921530 7.108429 7.647462 30 C 3.825411 5.025109 5.957455 7.127320 7.465441 31 C 2.536626 3.856685 4.948944 6.099197 6.346677 32 H 2.736524 4.149596 5.403774 6.466043 6.521630 33 H 4.687836 5.962377 6.972838 8.113062 8.356325 34 H 5.424885 6.333997 6.916721 8.082178 8.643861 35 H 4.695975 5.093838 5.217042 6.348197 7.192393 36 H 2.749074 2.757652 2.791744 4.033806 4.939571 6 7 8 9 10 6 C 0.000000 7 C 1.389194 0.000000 8 C 2.774950 1.528299 0.000000 9 C 3.586310 2.627265 1.517592 0.000000 10 C 3.550485 3.105056 2.539386 1.401947 0.000000 11 C 4.847024 4.470098 3.827184 2.435348 1.395460 12 C 5.902527 5.268934 4.338838 2.821701 2.420378 13 C 5.926830 5.004193 3.830232 2.436286 2.782783 14 C 4.920687 3.832355 2.542974 1.402550 2.405081 15 H 5.369683 4.114966 2.748734 2.159306 3.395089 16 H 6.933823 5.933036 4.694209 3.415747 3.869997 17 H 6.895305 6.327577 5.425716 3.908597 3.406631 18 H 5.226768 5.116260 4.690424 3.415004 2.151952 19 H 2.839013 2.808832 2.739681 2.156032 1.086018 20 H 3.240459 2.191512 1.099151 2.149162 3.056041 21 H 1.087037 2.184040 3.222402 3.746933 3.349832 22 H 2.156520 3.364183 4.865867 5.669792 5.484434 23 H 3.421859 3.839339 5.253482 6.288616 6.574399 24 H 3.960359 3.434731 4.293300 5.408272 6.184197 25 H 4.155273 2.840923 2.235119 2.721632 3.943340 26 C 4.641914 3.335443 2.662892 3.781131 5.084202 27 C 5.231364 4.091114 3.836184 5.080872 6.324712 28 C 6.494873 5.384165 5.003808 6.204005 7.489485 29 C 7.170907 5.985083 5.280165 6.311431 7.634219 30 C 6.756428 5.498378 4.500210 5.323219 6.646825 31 C 5.552795 4.240497 3.152821 3.960026 5.302341 32 H 5.540887 4.239056 2.881841 3.323587 4.633995 33 H 7.542032 6.294260 5.151146 5.781136 7.062558 34 H 8.195394 7.040934 6.335059 7.343114 8.661521 35 H 7.120549 6.115912 5.922977 7.179762 8.434956 36 H 4.947643 3.965608 4.101653 5.398497 6.534492 11 12 13 14 15 11 C 0.000000 12 C 1.395912 0.000000 13 C 2.409368 1.395349 0.000000 14 C 2.782475 2.420289 1.396171 0.000000 15 H 3.869484 3.399111 2.147606 1.087092 0.000000 16 H 3.397964 2.157077 1.087260 2.152253 2.464064 17 H 2.159178 1.086901 2.158636 3.406682 4.296287 18 H 1.087296 2.157118 3.397599 3.869732 4.956758 19 H 2.147744 3.399304 3.868731 3.393036 4.298841 20 H 4.297297 4.798258 4.278745 3.028913 3.137779 21 H 4.545882 5.753938 5.995467 5.144837 5.751418 22 H 6.640512 7.775704 7.912156 6.967451 7.393564 23 H 7.782933 8.636016 8.426517 7.323183 7.435870 24 H 7.385941 7.883621 7.296210 6.076363 5.862298 25 H 4.898979 4.941149 4.031552 2.795179 2.395618 26 C 6.212241 6.323498 5.335704 3.967069 3.332246 27 C 7.507755 7.669612 6.686754 5.325428 4.662602 28 C 8.635600 8.704676 7.633365 6.309176 5.527624 29 C 8.677309 8.610956 7.468827 6.228428 5.371179 30 C 7.589068 7.441451 6.290676 5.116848 4.266278 31 C 6.278581 6.201954 5.103843 3.841865 3.066859 32 H 5.475958 5.308846 4.212177 3.040701 2.324445 33 H 7.881749 7.621708 6.454398 5.426284 4.577917 34 H 9.679180 9.569100 8.400420 7.206388 6.320202 35 H 9.614392 9.721242 8.662250 7.332526 6.558246 36 H 7.762479 8.035112 7.148287 5.792147 5.239125 16 17 18 19 20 16 H 0.000000 17 H 2.490132 0.000000 18 H 4.301022 2.490000 0.000000 19 H 4.955956 4.296795 2.465875 0.000000 20 H 5.095776 5.862508 5.124164 3.182500 0.000000 21 H 7.055511 6.685525 4.744449 2.409015 3.515711 22 H 8.913145 8.694719 6.813279 4.649720 5.317438 23 H 9.270560 9.607103 8.205833 6.053191 5.838581 24 H 7.947150 8.891011 8.094635 6.056593 4.927467 25 H 4.543948 5.933310 5.872257 4.420578 3.042855 26 C 5.795801 7.357383 7.188200 5.399311 2.706089 27 C 7.114702 8.705358 8.451906 6.520432 3.866148 28 C 7.947669 9.715126 9.606561 7.722294 4.826681 29 C 7.672506 9.572182 9.680443 7.978681 4.911132 30 C 6.470242 8.369815 8.604837 7.096184 4.057193 31 C 5.417794 7.176193 7.295874 5.767168 2.850390 32 H 4.518804 6.248644 6.502426 5.220124 2.535517 33 H 6.522999 8.477214 8.892997 7.581207 4.601380 34 H 8.536503 10.503982 10.684362 9.010740 5.901652 35 H 8.976375 10.737649 10.566728 8.604787 5.777395 36 H 7.644269 9.079948 8.648527 6.615526 4.312228 21 22 23 24 25 21 H 0.000000 22 H 2.489096 0.000000 23 H 4.311938 2.456078 0.000000 24 H 5.047137 4.312434 2.490383 0.000000 25 H 4.928406 5.834908 5.310871 3.505383 0.000000 26 C 5.407824 6.291526 5.677543 3.756520 2.149510 27 C 6.113946 6.512329 5.455868 3.370155 3.112040 28 C 7.325322 7.735005 6.628360 4.575914 4.338163 29 C 7.878233 8.644579 7.799612 5.783219 4.799151 30 C 7.347387 8.484375 7.960646 6.018750 4.239571 31 C 6.140964 7.385983 7.012511 5.159354 2.973100 32 H 5.981291 7.538455 7.454920 5.758972 3.038594 33 H 8.033516 9.360640 8.979844 7.079389 5.036951 34 H 8.884886 9.617478 8.722779 6.718612 5.863472 35 H 7.997917 8.120015 6.778674 4.778757 5.184953 36 H 5.928604 5.924352 4.569246 2.427968 3.278743 26 27 28 29 30 26 C 0.000000 27 C 1.401016 0.000000 28 C 2.434429 1.396151 0.000000 29 C 2.820882 2.420809 1.395413 0.000000 30 C 2.436184 2.783754 2.409693 1.395989 0.000000 31 C 1.403257 2.405630 2.782260 2.419891 1.395479 32 H 2.159201 3.394948 3.869537 3.399845 2.148254 33 H 3.416039 3.870979 3.398114 2.157609 1.087272 34 H 3.907801 3.407088 2.158731 1.086922 2.159067 35 H 3.414051 2.152379 1.087305 2.156643 3.397939 36 H 2.155124 1.085851 2.148776 3.399738 3.869506 31 32 33 34 35 31 C 0.000000 32 H 1.087350 0.000000 33 H 2.152006 2.465692 0.000000 34 H 3.406199 4.297210 2.490454 0.000000 35 H 3.869523 4.956810 4.301124 2.489442 0.000000 36 H 3.393372 4.298097 4.956730 4.297353 2.467033 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592534 0.026600 0.549692 2 6 0 0.523686 1.550326 0.477872 3 6 0 1.064269 2.723729 0.988855 4 6 0 0.521866 3.921258 0.496824 5 6 0 -0.507240 3.924957 -0.455247 6 6 0 -1.050336 2.731570 -0.956621 7 6 0 -0.508788 1.554000 -0.456707 8 6 0 -0.580688 0.029388 -0.534728 9 6 0 -1.879981 -0.669896 -0.179868 10 6 0 -3.114827 -0.130579 -0.566839 11 6 0 -4.310221 -0.791179 -0.280573 12 6 0 -4.294797 -2.008087 0.403142 13 6 0 -3.073338 -2.556443 0.796004 14 6 0 -1.879516 -1.892535 0.507373 15 1 0 -0.937615 -2.332703 0.824930 16 1 0 -3.046516 -3.501499 1.332924 17 1 0 -5.225363 -2.521461 0.630848 18 1 0 -5.255353 -0.350925 -0.588978 19 1 0 -3.144018 0.819010 -1.093018 20 1 0 -0.212417 -0.351555 -1.497740 21 1 0 -1.845120 2.755610 -1.697829 22 1 0 -0.892311 4.877381 -0.811353 23 1 0 0.906324 4.870820 0.861126 24 1 0 1.856113 2.740370 1.733531 25 1 0 0.227769 -0.356018 1.513104 26 6 0 1.883808 -0.680523 0.181705 27 6 0 3.131467 -0.091564 0.425264 28 6 0 4.316011 -0.764866 0.120704 29 6 0 4.274896 -2.042837 -0.438115 30 6 0 3.038697 -2.640404 -0.690126 31 6 0 1.856883 -1.964535 -0.383731 32 1 0 0.901964 -2.441136 -0.591841 33 1 0 2.991936 -3.633333 -1.130655 34 1 0 5.196459 -2.566099 -0.679603 35 1 0 5.272296 -0.285944 0.316623 36 1 0 3.179539 0.907192 0.848640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4258490 0.2789818 0.1793342 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.4245466765 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.60D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000045 0.000003 0.000131 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730234492 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000354665 -0.000044193 -0.000297090 2 6 0.000463858 0.000173177 0.000511696 3 6 -0.000239745 0.000219462 -0.000323926 4 6 -0.000422602 -0.000089893 0.000184081 5 6 0.000454272 0.000080688 0.000089009 6 6 0.000189306 -0.000263013 -0.000397065 7 6 -0.000357779 -0.000162363 0.000601025 8 6 -0.000355590 0.000122330 -0.000226845 9 6 -0.000199125 -0.000094174 0.000261887 10 6 0.000146102 0.000039777 -0.000211621 11 6 0.000075704 -0.000020990 -0.000114403 12 6 0.000028042 -0.000000672 0.000140158 13 6 0.000078257 0.000098270 0.000056096 14 6 -0.000168862 0.000042312 -0.000107588 15 1 -0.000038619 -0.000183343 0.000129504 16 1 -0.000051357 0.000054677 0.000146297 17 1 0.000028712 0.000160571 0.000033290 18 1 0.000140463 0.000075452 -0.000064772 19 1 0.000058540 -0.000052494 -0.000004995 20 1 0.000143390 -0.000049447 -0.000197550 21 1 0.000082450 0.000092436 -0.000018716 22 1 0.000026047 0.000001376 -0.000150604 23 1 -0.000058236 -0.000002830 -0.000143912 24 1 -0.000097738 -0.000072171 -0.000012965 25 1 -0.000242566 0.000044699 -0.000152043 26 6 0.000253492 0.000037050 0.000191418 27 6 -0.000183378 -0.000025598 -0.000107377 28 6 -0.000097103 0.000044902 -0.000138748 29 6 0.000023752 0.000018989 0.000177911 30 6 -0.000092273 -0.000136342 0.000094125 31 6 0.000201167 -0.000022377 -0.000138251 32 1 0.000014432 0.000158916 0.000098166 33 1 0.000064903 -0.000040962 0.000143706 34 1 -0.000018035 -0.000160293 0.000040898 35 1 -0.000133872 -0.000093688 -0.000044182 36 1 -0.000070675 0.000049761 -0.000046615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601025 RMS 0.000178287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493138 RMS 0.000105766 Search for a local minimum. Step number 5 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.22D-05 DEPred=-5.70D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 1.4270D+00 1.9771D-01 Trust test= 1.09D+00 RLast= 6.59D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00506 0.00648 0.00983 0.01626 0.01763 Eigenvalues --- 0.01921 0.01947 0.02513 0.02756 0.02767 Eigenvalues --- 0.02777 0.02816 0.02829 0.02831 0.02833 Eigenvalues --- 0.02835 0.02848 0.02849 0.02859 0.02860 Eigenvalues --- 0.02862 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02870 0.02881 0.02896 0.02906 0.03765 Eigenvalues --- 0.03928 0.05507 0.05864 0.07029 0.07667 Eigenvalues --- 0.08515 0.11071 0.15931 0.15972 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16034 0.21226 0.21993 0.22000 0.22000 Eigenvalues --- 0.22000 0.22003 0.22522 0.22567 0.23471 Eigenvalues --- 0.23530 0.24612 0.24984 0.25368 0.28628 Eigenvalues --- 0.31230 0.31414 0.31561 0.32051 0.32119 Eigenvalues --- 0.33233 0.33238 0.33245 0.33247 0.33252 Eigenvalues --- 0.33260 0.33274 0.33368 0.33405 0.33426 Eigenvalues --- 0.33440 0.33570 0.33646 0.34439 0.46734 Eigenvalues --- 0.50369 0.50380 0.50653 0.50667 0.50974 Eigenvalues --- 0.53592 0.54975 0.56130 0.56188 0.56509 Eigenvalues --- 0.56519 0.56713 0.56811 0.56911 0.56946 Eigenvalues --- 0.57522 0.58429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.66502083D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30023 -0.21137 -0.08886 Iteration 1 RMS(Cart)= 0.00797846 RMS(Int)= 0.00002284 Iteration 2 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88556 0.00017 -0.00126 0.00138 0.00012 2.88568 R2 3.01908 0.00008 -0.00175 0.00146 -0.00028 3.01880 R3 2.07665 -0.00007 0.00112 -0.00092 0.00021 2.07685 R4 2.86767 -0.00028 -0.00004 -0.00085 -0.00089 2.86678 R5 2.62543 -0.00048 -0.00033 -0.00057 -0.00090 2.62454 R6 2.63171 0.00013 0.00126 -0.00048 0.00077 2.63248 R7 2.65261 -0.00001 0.00012 -0.00001 0.00011 2.65271 R8 2.05437 -0.00010 0.00042 -0.00058 -0.00016 2.05420 R9 2.64933 -0.00049 -0.00045 -0.00062 -0.00107 2.64826 R10 2.05467 -0.00015 0.00047 -0.00077 -0.00029 2.05438 R11 2.65270 -0.00001 0.00013 -0.00001 0.00011 2.65281 R12 2.05468 -0.00015 0.00046 -0.00075 -0.00029 2.05439 R13 2.62520 -0.00049 -0.00031 -0.00060 -0.00092 2.62428 R14 2.05420 -0.00009 0.00040 -0.00054 -0.00014 2.05406 R15 2.88807 0.00017 -0.00124 0.00137 0.00013 2.88820 R16 2.86783 -0.00025 -0.00008 -0.00072 -0.00079 2.86704 R17 2.07709 -0.00005 0.00107 -0.00081 0.00026 2.07736 R18 2.64930 -0.00037 0.00002 -0.00064 -0.00062 2.64867 R19 2.65044 -0.00017 -0.00001 -0.00025 -0.00026 2.65018 R20 2.63704 -0.00019 -0.00006 -0.00025 -0.00031 2.63672 R21 2.05228 -0.00004 0.00009 -0.00020 -0.00010 2.05217 R22 2.63789 -0.00028 -0.00018 -0.00033 -0.00052 2.63737 R23 2.05469 -0.00017 0.00051 -0.00086 -0.00035 2.05435 R24 2.63683 -0.00018 -0.00013 -0.00019 -0.00031 2.63651 R25 2.05395 -0.00015 0.00047 -0.00077 -0.00030 2.05365 R26 2.63838 -0.00031 -0.00015 -0.00042 -0.00057 2.63781 R27 2.05462 -0.00016 0.00051 -0.00083 -0.00033 2.05430 R28 2.05431 -0.00017 0.00039 -0.00078 -0.00039 2.05392 R29 2.64754 -0.00035 -0.00002 -0.00056 -0.00058 2.64695 R30 2.65177 -0.00019 0.00008 -0.00033 -0.00025 2.65152 R31 2.63834 -0.00017 -0.00003 -0.00022 -0.00025 2.63809 R32 2.05196 -0.00008 0.00017 -0.00037 -0.00020 2.05176 R33 2.63695 -0.00030 -0.00024 -0.00034 -0.00059 2.63636 R34 2.05471 -0.00017 0.00051 -0.00085 -0.00034 2.05437 R35 2.63804 -0.00015 -0.00008 -0.00016 -0.00024 2.63780 R36 2.05398 -0.00015 0.00048 -0.00077 -0.00030 2.05369 R37 2.63707 -0.00035 -0.00018 -0.00047 -0.00065 2.63642 R38 2.05465 -0.00016 0.00050 -0.00083 -0.00032 2.05432 R39 2.05479 -0.00013 0.00029 -0.00059 -0.00030 2.05450 A1 1.50397 0.00001 0.00048 -0.00030 0.00017 1.50414 A2 1.95380 0.00006 -0.00265 0.00390 0.00125 1.95505 A3 2.08512 -0.00005 0.00170 -0.00179 -0.00010 2.08502 A4 1.93042 -0.00005 -0.00128 -0.00100 -0.00228 1.92814 A5 2.05002 -0.00001 0.00187 -0.00128 0.00057 2.05059 A6 1.91006 0.00003 -0.00021 0.00041 0.00020 1.91027 A7 2.51146 0.00003 0.00071 -0.00034 0.00036 2.51183 A8 1.63847 -0.00001 -0.00044 0.00026 -0.00019 1.63828 A9 2.13301 -0.00002 -0.00021 0.00004 -0.00017 2.13284 A10 2.02781 0.00002 0.00018 0.00006 0.00023 2.02804 A11 2.15110 -0.00003 0.00022 -0.00036 -0.00014 2.15096 A12 2.10424 0.00001 -0.00039 0.00028 -0.00011 2.10413 A13 2.12226 -0.00000 0.00006 -0.00010 -0.00004 2.12222 A14 2.08401 -0.00003 -0.00028 -0.00001 -0.00029 2.08372 A15 2.07691 0.00004 0.00022 0.00011 0.00034 2.07725 A16 2.12269 0.00000 0.00005 -0.00006 -0.00002 2.12268 A17 2.07681 0.00003 0.00021 0.00011 0.00033 2.07714 A18 2.08368 -0.00004 -0.00026 -0.00005 -0.00031 2.08337 A19 2.02783 0.00002 0.00018 0.00006 0.00024 2.02807 A20 2.10321 -0.00000 -0.00044 0.00022 -0.00022 2.10299 A21 2.15213 -0.00002 0.00026 -0.00030 -0.00004 2.15210 A22 2.13263 -0.00003 -0.00021 0.00001 -0.00021 2.13242 A23 1.63735 -0.00001 -0.00051 0.00031 -0.00021 1.63714 A24 2.51309 0.00004 0.00078 -0.00035 0.00043 2.51352 A25 1.50329 0.00001 0.00053 -0.00034 0.00018 1.50347 A26 2.05918 0.00001 0.00105 -0.00061 0.00043 2.05961 A27 1.92628 -0.00004 -0.00094 -0.00084 -0.00178 1.92451 A28 2.08061 -0.00009 0.00185 -0.00236 -0.00052 2.08009 A29 1.95488 0.00009 -0.00249 0.00403 0.00154 1.95642 A30 1.90925 0.00001 -0.00010 0.00019 0.00008 1.90933 A31 2.10866 0.00005 0.00059 -0.00006 0.00053 2.10920 A32 2.11294 -0.00007 -0.00047 -0.00004 -0.00050 2.11243 A33 2.06109 0.00002 -0.00010 0.00010 -0.00000 2.06109 A34 2.11273 -0.00002 0.00002 -0.00010 -0.00008 2.11265 A35 2.08722 0.00000 -0.00004 0.00005 0.00001 2.08723 A36 2.08322 0.00001 0.00003 0.00004 0.00007 2.08328 A37 2.09867 0.00002 0.00002 0.00009 0.00011 2.09878 A38 2.08835 -0.00002 0.00010 -0.00021 -0.00010 2.08825 A39 2.09615 0.00000 -0.00013 0.00011 -0.00001 2.09614 A40 2.08308 -0.00001 -0.00000 -0.00004 -0.00005 2.08303 A41 2.10008 0.00001 -0.00001 0.00005 0.00004 2.10012 A42 2.10002 0.00000 0.00001 -0.00000 0.00001 2.10003 A43 2.09836 -0.00002 0.00004 -0.00009 -0.00005 2.09831 A44 2.09696 0.00001 -0.00005 0.00006 0.00001 2.09697 A45 2.08785 0.00001 0.00001 0.00003 0.00004 2.08789 A46 2.11243 0.00001 0.00003 0.00004 0.00007 2.11250 A47 2.09023 0.00002 0.00008 0.00006 0.00014 2.09037 A48 2.08052 -0.00003 -0.00011 -0.00010 -0.00021 2.08031 A49 2.11733 0.00010 0.00023 0.00036 0.00059 2.11792 A50 2.10338 -0.00013 -0.00007 -0.00048 -0.00054 2.10284 A51 2.06212 0.00002 -0.00014 0.00015 0.00000 2.06212 A52 2.11170 -0.00002 0.00007 -0.00014 -0.00007 2.11163 A53 2.08733 0.00001 -0.00015 0.00012 -0.00003 2.08730 A54 2.08411 0.00001 0.00007 0.00002 0.00009 2.08420 A55 2.09905 0.00001 0.00000 0.00008 0.00008 2.09913 A56 2.08803 -0.00002 0.00009 -0.00020 -0.00011 2.08792 A57 2.09609 0.00001 -0.00010 0.00013 0.00003 2.09613 A58 2.08337 -0.00001 -0.00002 -0.00004 -0.00006 2.08331 A59 2.10005 0.00002 0.00003 0.00007 0.00010 2.10015 A60 2.09975 -0.00000 -0.00001 -0.00003 -0.00004 2.09971 A61 2.09785 -0.00001 0.00007 -0.00006 0.00001 2.09786 A62 2.09687 0.00001 -0.00010 0.00009 -0.00001 2.09686 A63 2.08845 -0.00000 0.00003 -0.00003 0.00000 2.08845 A64 2.11226 0.00001 0.00001 0.00002 0.00003 2.11229 A65 2.08868 0.00001 0.00018 -0.00002 0.00015 2.08883 A66 2.08224 -0.00002 -0.00019 0.00000 -0.00019 2.08204 D1 3.12578 0.00003 0.00120 0.00100 0.00220 3.12798 D2 0.01044 0.00007 -0.00163 0.00363 0.00200 0.01244 D3 1.19389 0.00007 0.00260 0.00190 0.00450 1.19839 D4 -1.92145 0.00012 -0.00023 0.00452 0.00430 -1.91716 D5 -1.07110 0.00001 0.00407 -0.00112 0.00295 -1.06815 D6 2.09674 0.00005 0.00124 0.00151 0.00275 2.09949 D7 -0.00951 -0.00006 0.00148 -0.00330 -0.00182 -0.01134 D8 -2.12477 0.00003 -0.00121 -0.00022 -0.00143 -2.12620 D9 1.94623 0.00004 -0.00106 0.00081 -0.00025 1.94598 D10 1.94566 0.00001 -0.00128 0.00068 -0.00060 1.94505 D11 -0.16960 0.00010 -0.00397 0.00376 -0.00021 -0.16981 D12 -2.38179 0.00011 -0.00382 0.00479 0.00097 -2.38081 D13 -2.12817 -0.00001 -0.00118 -0.00076 -0.00194 -2.13011 D14 2.03976 0.00009 -0.00387 0.00232 -0.00155 2.03821 D15 -0.17243 0.00009 -0.00371 0.00335 -0.00037 -0.17279 D16 0.56842 -0.00003 -0.01107 -0.00095 -0.01203 0.55639 D17 -2.60199 0.00000 -0.01018 0.00021 -0.00997 -2.61196 D18 2.34791 -0.00005 -0.00808 -0.00339 -0.01147 2.33643 D19 -0.82250 -0.00002 -0.00719 -0.00223 -0.00942 -0.83192 D20 -1.71603 -0.00011 -0.00852 -0.00550 -0.01401 -1.73004 D21 1.39675 -0.00008 -0.00762 -0.00433 -0.01196 1.38479 D22 -3.12422 0.00007 -0.00172 0.00359 0.00186 -3.12236 D23 0.00849 0.00001 -0.00134 0.00091 -0.00043 0.00806 D24 -0.01359 0.00002 0.00162 0.00049 0.00210 -0.01148 D25 3.11912 -0.00004 0.00200 -0.00219 -0.00019 3.11893 D26 -3.14009 -0.00005 -0.00054 -0.00222 -0.00276 3.14034 D27 -0.01091 -0.00007 0.00171 -0.00379 -0.00209 -0.01300 D28 0.01979 -0.00002 -0.00254 -0.00038 -0.00291 0.01687 D29 -3.13422 -0.00004 -0.00029 -0.00195 -0.00224 -3.13646 D30 0.00074 -0.00002 -0.00006 -0.00065 -0.00070 0.00004 D31 -3.14151 -0.00002 0.00007 -0.00078 -0.00072 3.14096 D32 -3.13222 0.00004 -0.00043 0.00196 0.00152 -3.13070 D33 0.00871 0.00004 -0.00030 0.00182 0.00151 0.01022 D34 0.00665 0.00001 -0.00067 0.00070 0.00003 0.00668 D35 -3.13570 0.00002 -0.00070 0.00083 0.00012 -3.13558 D36 -3.13428 0.00001 -0.00080 0.00084 0.00004 -3.13424 D37 0.00655 0.00001 -0.00083 0.00096 0.00014 0.00668 D38 -0.00126 -0.00001 -0.00013 -0.00053 -0.00066 -0.00192 D39 -3.13697 0.00005 -0.00033 0.00206 0.00173 -3.13524 D40 3.14110 -0.00001 -0.00010 -0.00066 -0.00076 3.14034 D41 0.00539 0.00005 -0.00030 0.00194 0.00163 0.00702 D42 -0.01156 0.00002 0.00169 0.00037 0.00206 -0.00951 D43 -3.13208 0.00006 -0.00210 0.00304 0.00093 -3.13115 D44 3.12396 -0.00005 0.00190 -0.00230 -0.00040 3.12355 D45 0.00344 -0.00001 -0.00189 0.00037 -0.00153 0.00191 D46 0.01043 0.00007 -0.00163 0.00362 0.00199 0.01243 D47 2.10596 0.00007 0.00035 0.00213 0.00248 2.10844 D48 -1.91679 0.00010 -0.00063 0.00435 0.00372 -1.91307 D49 3.13415 0.00004 0.00158 0.00137 0.00295 3.13710 D50 -1.05351 0.00004 0.00357 -0.00013 0.00344 -1.05007 D51 1.20693 0.00006 0.00258 0.00209 0.00468 1.21160 D52 2.47165 -0.00003 -0.00539 -0.00009 -0.00548 2.46617 D53 -0.70435 -0.00002 -0.00463 0.00021 -0.00442 -0.70878 D54 0.68974 0.00001 -0.00801 0.00234 -0.00567 0.68407 D55 -2.48626 0.00002 -0.00725 0.00264 -0.00461 -2.49087 D56 -1.59117 -0.00006 -0.00594 -0.00161 -0.00755 -1.59873 D57 1.51601 -0.00005 -0.00519 -0.00131 -0.00649 1.50952 D58 3.10536 -0.00001 -0.00187 0.00093 -0.00093 3.10443 D59 -0.04220 -0.00003 -0.00195 0.00008 -0.00187 -0.04406 D60 -0.00282 -0.00002 -0.00259 0.00064 -0.00195 -0.00477 D61 3.13280 -0.00004 -0.00267 -0.00021 -0.00288 3.12992 D62 -3.10557 0.00001 0.00145 -0.00053 0.00093 -3.10464 D63 0.03921 0.00007 0.00351 0.00033 0.00384 0.04305 D64 0.00253 0.00002 0.00220 -0.00024 0.00197 0.00450 D65 -3.13587 0.00008 0.00426 0.00062 0.00488 -3.13099 D66 0.00191 -0.00000 0.00106 -0.00070 0.00036 0.00228 D67 3.13871 -0.00000 0.00081 -0.00049 0.00032 3.13903 D68 -3.13373 0.00002 0.00114 0.00015 0.00129 -3.13243 D69 0.00307 0.00002 0.00089 0.00036 0.00125 0.00432 D70 -0.00063 0.00002 0.00092 0.00033 0.00125 0.00062 D71 3.13663 0.00003 0.00018 0.00105 0.00123 3.13786 D72 -3.13740 0.00002 0.00117 0.00012 0.00130 -3.13611 D73 -0.00015 0.00003 0.00043 0.00084 0.00127 0.00113 D74 0.00034 -0.00002 -0.00130 0.00007 -0.00124 -0.00090 D75 3.13705 -0.00002 -0.00166 0.00012 -0.00155 3.13550 D76 -3.13692 -0.00003 -0.00056 -0.00065 -0.00121 -3.13813 D77 -0.00021 -0.00003 -0.00092 -0.00060 -0.00152 -0.00173 D78 -0.00133 -0.00001 -0.00028 -0.00011 -0.00039 -0.00172 D79 3.13709 -0.00006 -0.00233 -0.00096 -0.00329 3.13380 D80 -3.13806 -0.00000 0.00007 -0.00016 -0.00009 -3.13815 D81 0.00036 -0.00006 -0.00197 -0.00101 -0.00298 -0.00262 D82 3.10788 0.00001 -0.00163 0.00158 -0.00006 3.10782 D83 -0.04376 -0.00001 -0.00186 0.00099 -0.00087 -0.04463 D84 -0.00556 -0.00002 -0.00251 0.00045 -0.00205 -0.00761 D85 3.12599 -0.00004 -0.00273 -0.00014 -0.00287 3.12312 D86 -3.10867 -0.00001 0.00119 -0.00129 -0.00009 -3.10877 D87 0.03791 0.00005 0.00306 -0.00026 0.00280 0.04071 D88 0.00500 0.00002 0.00207 -0.00016 0.00191 0.00690 D89 -3.13160 0.00008 0.00393 0.00086 0.00480 -3.12680 D90 0.00278 -0.00000 0.00105 -0.00050 0.00054 0.00332 D91 3.13896 0.00000 0.00086 -0.00029 0.00057 3.13952 D92 -3.12879 0.00002 0.00127 0.00008 0.00136 -3.12743 D93 0.00739 0.00002 0.00109 0.00030 0.00138 0.00877 D94 0.00071 0.00002 0.00092 0.00025 0.00116 0.00188 D95 3.13692 0.00003 0.00029 0.00091 0.00120 3.13811 D96 -3.13544 0.00002 0.00110 0.00004 0.00114 -3.13430 D97 0.00076 0.00003 0.00047 0.00070 0.00117 0.00194 D98 -0.00127 -0.00002 -0.00135 0.00004 -0.00131 -0.00258 D99 3.13529 -0.00002 -0.00152 -0.00005 -0.00156 3.13373 D100 -3.13747 -0.00003 -0.00072 -0.00062 -0.00135 -3.13882 D101 -0.00091 -0.00003 -0.00089 -0.00071 -0.00160 -0.00251 D102 -0.00165 -0.00000 -0.00016 -0.00008 -0.00024 -0.00189 D103 3.13497 -0.00006 -0.00202 -0.00110 -0.00312 3.13185 D104 -3.13824 0.00000 0.00000 0.00001 0.00001 -3.13823 D105 -0.00162 -0.00006 -0.00186 -0.00102 -0.00287 -0.00449 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.031856 0.001800 NO RMS Displacement 0.007979 0.001200 NO Predicted change in Energy=-8.313508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016445 0.047280 0.080114 2 6 0 0.037329 0.047486 1.606202 3 6 0 0.892464 0.102640 2.699175 4 6 0 0.286980 0.034748 3.963811 5 6 0 -1.102140 -0.082043 4.107412 6 6 0 -1.954498 -0.144739 2.993757 7 6 0 -1.342333 -0.082048 1.748834 8 6 0 -1.600432 -0.081523 0.242415 9 6 0 -2.286589 -1.277293 -0.390934 10 6 0 -3.343521 -1.927717 0.260507 11 6 0 -4.006395 -3.000067 -0.337414 12 6 0 -3.622311 -3.446934 -1.602560 13 6 0 -2.569613 -2.811479 -2.261770 14 6 0 -1.909228 -1.738814 -1.660329 15 1 0 -1.086625 -1.260760 -2.185792 16 1 0 -2.255991 -3.152498 -3.245186 17 1 0 -4.135460 -4.284256 -2.067943 18 1 0 -4.821680 -3.489552 0.189397 19 1 0 -3.648665 -1.597381 1.248981 20 1 0 -2.093840 0.842056 -0.092233 21 1 0 -3.030010 -0.229354 3.126434 22 1 0 -1.527038 -0.125535 5.107132 23 1 0 0.907945 0.072813 4.855331 24 1 0 1.972622 0.182945 2.607191 25 1 0 0.402489 -0.874742 -0.346764 26 6 0 0.513967 1.244815 -0.685370 27 6 0 1.582951 2.006757 -0.196802 28 6 0 2.091118 3.082974 -0.926453 29 6 0 1.535321 3.420903 -2.160634 30 6 0 0.465541 2.674202 -2.657061 31 6 0 -0.039044 1.598828 -1.925375 32 1 0 -0.878530 1.032982 -2.321693 33 1 0 0.018092 2.930983 -3.613953 34 1 0 1.928065 4.260520 -2.727954 35 1 0 2.920158 3.660609 -0.525361 36 1 0 2.017379 1.764173 0.768219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527035 0.000000 3 C 2.772843 1.388844 0.000000 4 C 3.895553 2.370825 1.403755 0.000000 5 C 4.173079 2.751585 2.448609 1.401398 0.000000 6 C 3.504602 2.435084 2.872833 2.448968 1.403806 7 C 2.135259 1.393051 2.435483 2.752168 2.370777 8 C 1.597481 2.135139 3.504870 4.174283 3.896985 9 C 2.670193 3.338291 4.643207 5.225756 4.802776 10 C 3.873317 4.140346 5.292733 5.544932 4.819644 11 C 5.037891 5.423737 6.545723 6.792916 6.058550 12 C 5.295582 5.991668 7.175485 7.641280 7.090665 13 C 4.491725 5.470926 6.714838 7.417480 7.083063 14 C 3.130798 4.201210 5.499609 6.292837 6.055007 15 H 2.826761 4.165812 5.444130 6.432943 6.402657 16 H 5.129499 6.247813 7.472892 8.282203 8.051071 17 H 6.351585 7.048084 8.200627 8.636772 8.061924 18 H 5.967529 6.174783 7.200992 7.263974 6.387248 19 H 4.155019 4.052129 5.061126 5.052074 4.117239 20 H 2.230906 2.838644 4.154119 4.771954 4.412986 21 H 4.293969 3.434577 3.959619 3.431235 2.168110 22 H 5.251921 3.838450 3.421157 2.150241 1.087139 23 H 4.863934 3.363846 2.156419 1.087131 2.150304 24 H 3.218837 2.183046 1.087038 2.168818 3.431479 25 H 1.099024 2.190416 3.236216 4.406992 4.767805 26 C 1.517035 2.629084 3.592070 4.809436 5.229064 27 C 2.544465 3.078719 3.533993 4.783206 5.486260 28 C 3.830201 4.454950 4.844000 6.038317 6.749372 29 C 4.337080 5.273800 5.919617 7.108672 7.649524 30 C 3.824286 5.025775 5.956883 7.129835 7.470784 31 C 2.535705 3.858047 4.949014 6.102061 6.352166 32 H 2.735594 4.151910 5.404727 6.470120 6.528910 33 H 4.686477 5.963635 6.972778 8.116834 8.363774 34 H 5.423814 6.333202 6.914778 8.082699 8.646515 35 H 4.695358 5.090080 5.212323 6.342961 7.186718 36 H 2.749119 2.751333 2.784729 4.024550 4.928502 6 7 8 9 10 6 C 0.000000 7 C 1.388708 0.000000 8 C 2.774751 1.528369 0.000000 9 C 3.584564 2.626564 1.517171 0.000000 10 C 3.546695 3.102638 2.539118 1.401618 0.000000 11 C 4.843539 4.468164 3.826586 2.434861 1.395294 12 C 5.900188 5.268073 4.337962 2.821264 2.420075 13 C 5.925406 5.004094 3.829219 2.435951 2.782419 14 C 4.919719 3.832575 2.542125 1.402414 2.404681 15 H 5.369025 4.115340 2.747869 2.159097 3.394523 16 H 6.932670 5.933183 4.692974 3.415272 3.869457 17 H 6.892967 6.326760 5.424674 3.908006 3.406189 18 H 5.222350 5.113588 4.689767 3.414317 2.151591 19 H 2.832775 2.804506 2.739756 2.155697 1.085963 20 H 3.242918 2.192774 1.099290 2.148957 3.059047 21 H 1.086964 2.183515 3.222285 3.744694 3.346082 22 H 2.156257 3.363655 4.865470 5.668527 5.480624 23 H 3.421457 3.839019 5.253073 6.288970 6.571872 24 H 3.959682 3.434520 4.292881 5.409430 6.182491 25 H 4.152996 2.839771 2.233387 2.719401 3.938290 26 C 4.643291 3.336430 2.662826 3.780322 5.083292 27 C 5.227059 4.087284 3.832460 5.078977 6.321340 28 C 6.492549 5.381739 5.000784 6.201857 7.486735 29 C 7.173589 5.986275 5.279638 6.309665 7.633659 30 C 6.762748 5.502475 4.502136 5.322017 6.648219 31 C 5.559393 4.245435 3.156078 3.959550 5.304165 32 H 5.549661 4.245891 2.887545 3.323828 4.637853 33 H 7.550696 6.299888 5.154259 5.780051 7.065327 34 H 8.198694 7.042374 6.334566 7.341140 8.661108 35 H 7.115275 6.111323 5.918510 7.177128 8.430934 36 H 4.936879 3.956995 4.095317 5.396137 6.528942 11 12 13 14 15 11 C 0.000000 12 C 1.395638 0.000000 13 C 2.408953 1.395182 0.000000 14 C 2.781901 2.419848 1.395870 0.000000 15 H 3.868688 3.398414 2.147034 1.086886 0.000000 16 H 3.397394 2.156790 1.087087 2.151864 2.463413 17 H 2.158826 1.086744 2.158360 3.406103 4.295441 18 H 1.087113 2.156713 3.397030 3.868973 4.955772 19 H 2.147591 3.398945 3.868303 3.392600 4.298259 20 H 4.298824 4.797160 4.275696 3.025540 3.133577 21 H 4.541852 5.750394 5.992670 5.142735 5.749808 22 H 6.637260 7.774434 7.912141 6.967586 7.393878 23 H 7.781898 8.638067 8.430047 7.326137 7.438692 24 H 7.385858 7.886780 7.301045 6.080595 5.866512 25 H 4.894421 4.938847 4.031326 2.795730 2.397601 26 C 6.210778 6.321593 5.333575 3.965407 3.330325 27 C 7.505254 7.669006 6.687547 5.326023 4.664695 28 C 8.633078 8.702879 7.632174 6.308009 5.527388 29 C 8.675459 8.606962 7.463464 6.223977 5.365929 30 C 7.587906 7.435780 6.281809 5.109571 4.256201 31 C 6.277845 6.197074 5.095856 3.835060 3.056548 32 H 5.475983 5.302371 4.200385 3.030279 2.307168 33 H 7.880962 7.614201 6.442087 5.416476 4.564072 34 H 9.677222 9.564415 8.394022 7.201156 6.314018 35 H 9.611299 9.720155 8.662599 7.332454 6.559818 36 H 7.759270 8.036314 7.152477 5.795430 5.245116 16 17 18 19 20 16 H 0.000000 17 H 2.489815 0.000000 18 H 4.300317 2.489585 0.000000 19 H 4.955348 4.296307 2.465562 0.000000 20 H 5.091548 5.860949 5.126720 3.188603 0.000000 21 H 7.052760 6.681752 4.739743 2.403968 3.519113 22 H 8.913758 8.693706 6.808480 4.642516 5.318919 23 H 9.275317 9.609980 8.203048 6.046322 5.837880 24 H 7.953405 8.895022 8.092930 6.050882 4.925183 25 H 4.544946 5.931292 5.866571 4.413668 3.040368 26 C 5.793245 7.355223 7.186695 5.398824 2.704567 27 C 7.116743 8.705069 8.448542 6.515359 3.858271 28 C 7.947012 9.713360 9.603646 7.719026 4.819908 29 C 7.665500 9.567435 9.679282 7.980123 4.909128 30 C 6.457791 8.362800 8.605168 7.101429 4.060238 31 C 5.406649 7.170190 7.296402 5.772492 2.855749 32 H 4.502053 6.240593 6.504408 5.228975 2.546355 33 H 6.505089 8.467692 8.894501 7.589422 4.607210 34 H 8.527994 10.498340 10.683334 9.012821 5.899885 35 H 8.978218 10.736954 10.562753 8.599081 5.768190 36 H 7.651325 9.082111 8.643460 6.605698 4.300326 21 22 23 24 25 21 H 0.000000 22 H 2.488547 0.000000 23 H 4.311367 2.455991 0.000000 24 H 5.046379 4.311901 2.489940 0.000000 25 H 4.925615 5.833470 5.311793 3.508542 0.000000 26 C 5.409511 6.292587 5.676987 3.754491 2.149325 27 C 6.109296 6.507720 5.451589 3.367567 3.117533 28 C 7.322798 7.732382 6.624952 4.572838 4.341776 29 C 7.881606 8.647294 7.799171 5.779944 4.798540 30 C 7.355157 8.490677 7.962348 6.015813 4.235145 31 C 6.148895 7.392139 7.014520 5.157100 2.967408 32 H 5.992032 7.546534 7.458090 5.757215 3.029978 33 H 8.044345 9.369475 8.982748 7.076336 5.030489 34 H 8.889058 9.621008 8.722600 6.715086 5.862453 35 H 7.991991 8.114026 6.772970 4.775443 5.190372 36 H 5.917050 5.912704 4.560267 2.425717 3.288606 26 27 28 29 30 26 C 0.000000 27 C 1.400707 0.000000 28 C 2.434000 1.396019 0.000000 29 C 2.820448 2.420478 1.395102 0.000000 30 C 2.435787 2.783337 2.409274 1.395862 0.000000 31 C 1.403125 2.405252 2.781749 2.419489 1.395135 32 H 2.159045 3.394450 3.868847 3.399232 2.147697 33 H 3.415502 3.870388 3.397528 2.157346 1.087101 34 H 3.907211 3.406653 2.158381 1.086765 2.158797 35 H 3.413417 2.152046 1.087126 2.156235 3.397394 36 H 2.154740 1.085743 2.148624 3.399310 3.868966 31 32 33 34 35 31 C 0.000000 32 H 1.087192 0.000000 33 H 2.151557 2.465010 0.000000 34 H 3.405621 4.296397 2.490112 0.000000 35 H 3.868831 4.955932 4.300435 2.489088 0.000000 36 H 3.392884 4.297498 4.956009 4.296853 2.466744 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592699 0.027312 0.549479 2 6 0 0.524825 1.551130 0.477319 3 6 0 1.066977 2.724162 0.986199 4 6 0 0.522615 3.921876 0.496630 5 6 0 -0.509199 3.925789 -0.451664 6 6 0 -1.053614 2.732451 -0.951892 7 6 0 -0.509923 1.555015 -0.455350 8 6 0 -0.580543 0.030342 -0.534698 9 6 0 -1.879365 -0.669423 -0.180861 10 6 0 -3.114611 -0.127446 -0.561599 11 6 0 -4.309364 -0.789529 -0.276897 12 6 0 -4.292864 -2.010311 0.399287 13 6 0 -3.070953 -2.560453 0.787632 14 6 0 -1.877884 -1.895115 0.500638 15 1 0 -0.935963 -2.335313 0.817388 16 1 0 -3.043310 -3.507872 1.319978 17 1 0 -5.222870 -2.525358 0.624735 18 1 0 -5.254858 -0.347269 -0.580646 19 1 0 -3.144745 0.825845 -1.080872 20 1 0 -0.210705 -0.351189 -1.497035 21 1 0 -1.849680 2.756874 -1.691603 22 1 0 -0.895820 4.877988 -0.806224 23 1 0 0.908158 4.871039 0.860361 24 1 0 1.860222 2.740689 1.729260 25 1 0 0.225848 -0.356311 1.511824 26 6 0 1.883435 -0.680317 0.182529 27 6 0 3.130960 -0.086697 0.413350 28 6 0 4.315007 -0.760998 0.109670 29 6 0 4.273402 -2.044278 -0.436012 30 6 0 3.037091 -2.645785 -0.677166 31 6 0 1.855940 -1.969101 -0.371583 32 1 0 0.901029 -2.447826 -0.573952 33 1 0 2.989855 -3.642401 -1.108806 34 1 0 5.194515 -2.568797 -0.675783 35 1 0 5.271225 -0.278556 0.296058 36 1 0 3.179311 0.916717 0.825249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4258067 0.2793308 0.1792966 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.6624693311 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000003 -0.000103 -0.000051 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730243524 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000387217 -0.000194849 -0.000199098 2 6 0.000028620 0.000015753 0.000198383 3 6 -0.000003440 -0.000000318 -0.000165460 4 6 -0.000141530 -0.000017938 0.000120888 5 6 0.000166244 0.000014376 0.000086235 6 6 -0.000019098 -0.000037854 -0.000177327 7 6 0.000007354 -0.000002086 0.000216923 8 6 -0.000392760 0.000236773 -0.000112130 9 6 -0.000018342 -0.000094946 0.000160353 10 6 0.000060039 0.000082982 -0.000052296 11 6 -0.000018308 -0.000050957 -0.000050117 12 6 -0.000033037 -0.000050719 0.000061344 13 6 0.000074492 0.000035475 -0.000028469 14 6 -0.000050389 -0.000039906 -0.000084111 15 1 -0.000037920 -0.000045377 0.000020626 16 1 -0.000018774 0.000016102 0.000034139 17 1 0.000002202 0.000048206 0.000005922 18 1 0.000039983 0.000017151 -0.000005116 19 1 -0.000001951 -0.000012660 -0.000024827 20 1 0.000057706 -0.000123080 0.000004361 21 1 0.000032687 0.000042435 -0.000003995 22 1 0.000002966 -0.000013506 -0.000044656 23 1 -0.000013066 0.000010852 -0.000043151 24 1 -0.000033844 -0.000028829 -0.000008703 25 1 -0.000084569 0.000120932 0.000023369 26 6 0.000079013 0.000081478 0.000189095 27 6 -0.000093421 -0.000054586 -0.000006596 28 6 -0.000000097 0.000068389 -0.000077874 29 6 0.000053541 0.000063204 0.000071078 30 6 -0.000090223 -0.000067185 -0.000012871 31 6 0.000056139 0.000022481 -0.000115852 32 1 0.000023760 0.000031685 0.000015152 33 1 0.000020303 -0.000010864 0.000033172 34 1 -0.000001909 -0.000046822 0.000007333 35 1 -0.000036678 -0.000023278 0.000000204 36 1 -0.000002911 0.000007484 -0.000035928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392760 RMS 0.000092874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260268 RMS 0.000039863 Search for a local minimum. Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -9.03D-06 DEPred=-8.31D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 1.4270D+00 1.1260D-01 Trust test= 1.09D+00 RLast= 3.75D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00370 0.00652 0.01177 0.01622 0.01802 Eigenvalues --- 0.01918 0.01951 0.02532 0.02760 0.02767 Eigenvalues --- 0.02782 0.02815 0.02820 0.02830 0.02833 Eigenvalues --- 0.02835 0.02848 0.02849 0.02859 0.02860 Eigenvalues --- 0.02862 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02871 0.02881 0.02895 0.02897 0.03766 Eigenvalues --- 0.03918 0.05503 0.05870 0.07028 0.07705 Eigenvalues --- 0.08465 0.11089 0.15927 0.15943 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16033 0.21228 0.21992 0.21997 0.22000 Eigenvalues --- 0.22000 0.22001 0.22502 0.23026 0.23475 Eigenvalues --- 0.23544 0.24612 0.24913 0.25952 0.28631 Eigenvalues --- 0.31202 0.31415 0.31980 0.32073 0.32405 Eigenvalues --- 0.33233 0.33239 0.33246 0.33247 0.33252 Eigenvalues --- 0.33260 0.33274 0.33373 0.33409 0.33423 Eigenvalues --- 0.33440 0.33570 0.33655 0.33875 0.46659 Eigenvalues --- 0.50364 0.50387 0.50653 0.50678 0.50972 Eigenvalues --- 0.53133 0.53755 0.55946 0.56138 0.56513 Eigenvalues --- 0.56609 0.56713 0.56744 0.56917 0.57463 Eigenvalues --- 0.57523 0.58610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-4.17427655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17113 0.03178 -0.21237 0.00947 Iteration 1 RMS(Cart)= 0.00461953 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88568 0.00008 -0.00028 0.00045 0.00017 2.88585 R2 3.01880 0.00026 -0.00109 0.00200 0.00091 3.01971 R3 2.07685 -0.00014 0.00046 -0.00072 -0.00025 2.07660 R4 2.86678 0.00003 -0.00010 -0.00000 -0.00010 2.86668 R5 2.62454 -0.00013 -0.00037 -0.00005 -0.00042 2.62412 R6 2.63248 0.00001 0.00056 -0.00040 0.00017 2.63265 R7 2.65271 0.00007 0.00002 0.00008 0.00010 2.65281 R8 2.05420 -0.00004 0.00007 -0.00016 -0.00009 2.05411 R9 2.64826 -0.00013 -0.00050 0.00002 -0.00048 2.64778 R10 2.05438 -0.00004 0.00006 -0.00019 -0.00013 2.05425 R11 2.65281 0.00007 0.00002 0.00008 0.00011 2.65292 R12 2.05439 -0.00004 0.00006 -0.00019 -0.00013 2.05427 R13 2.62428 -0.00013 -0.00036 -0.00007 -0.00043 2.62385 R14 2.05406 -0.00004 0.00006 -0.00015 -0.00009 2.05397 R15 2.88820 0.00011 -0.00025 0.00049 0.00024 2.88844 R16 2.86704 0.00006 -0.00014 0.00015 0.00000 2.86704 R17 2.07736 -0.00013 0.00042 -0.00064 -0.00022 2.07714 R18 2.64867 -0.00010 -0.00018 -0.00012 -0.00030 2.64837 R19 2.65018 0.00006 -0.00016 0.00016 -0.00000 2.65017 R20 2.63672 0.00002 -0.00014 0.00006 -0.00008 2.63665 R21 2.05217 -0.00003 -0.00011 0.00003 -0.00008 2.05209 R22 2.63737 -0.00007 -0.00026 0.00001 -0.00025 2.63712 R23 2.05435 -0.00004 0.00005 -0.00019 -0.00013 2.05421 R24 2.63651 0.00001 -0.00018 0.00009 -0.00008 2.63643 R25 2.05365 -0.00004 0.00006 -0.00018 -0.00013 2.05352 R26 2.63781 -0.00006 -0.00026 0.00002 -0.00024 2.63757 R27 2.05430 -0.00004 0.00006 -0.00019 -0.00013 2.05416 R28 2.05392 -0.00006 0.00003 -0.00023 -0.00019 2.05372 R29 2.64695 -0.00010 -0.00019 -0.00011 -0.00030 2.64666 R30 2.65152 0.00005 -0.00010 0.00010 -0.00000 2.65152 R31 2.63809 0.00004 -0.00011 0.00008 -0.00003 2.63806 R32 2.05176 -0.00003 -0.00007 -0.00004 -0.00012 2.05164 R33 2.63636 -0.00008 -0.00030 0.00002 -0.00028 2.63608 R34 2.05437 -0.00004 0.00005 -0.00019 -0.00013 2.05424 R35 2.63780 0.00003 -0.00015 0.00010 -0.00004 2.63775 R36 2.05369 -0.00004 0.00006 -0.00018 -0.00013 2.05356 R37 2.63642 -0.00008 -0.00028 -0.00001 -0.00029 2.63613 R38 2.05432 -0.00004 0.00006 -0.00019 -0.00013 2.05419 R39 2.05450 -0.00004 -0.00002 -0.00012 -0.00014 2.05436 A1 1.50414 -0.00003 0.00027 -0.00038 -0.00011 1.50403 A2 1.95505 -0.00000 -0.00009 0.00052 0.00043 1.95548 A3 2.08502 0.00000 0.00082 -0.00121 -0.00040 2.08462 A4 1.92814 0.00001 -0.00207 0.00160 -0.00048 1.92766 A5 2.05059 -0.00001 0.00074 -0.00081 -0.00007 2.05052 A6 1.91027 0.00002 0.00013 0.00033 0.00047 1.91073 A7 2.51183 -0.00005 0.00040 -0.00050 -0.00010 2.51172 A8 1.63828 0.00004 -0.00023 0.00038 0.00015 1.63843 A9 2.13284 0.00001 -0.00013 0.00010 -0.00003 2.13281 A10 2.02804 0.00001 0.00015 -0.00006 0.00009 2.02813 A11 2.15096 -0.00001 0.00005 -0.00015 -0.00010 2.15086 A12 2.10413 0.00001 -0.00020 0.00021 0.00001 2.10414 A13 2.12222 -0.00002 -0.00000 -0.00005 -0.00005 2.12216 A14 2.08372 -0.00001 -0.00015 0.00002 -0.00013 2.08359 A15 2.07725 0.00002 0.00015 0.00003 0.00019 2.07743 A16 2.12268 -0.00001 -0.00000 -0.00002 -0.00002 2.12265 A17 2.07714 0.00002 0.00014 0.00003 0.00018 2.07732 A18 2.08337 -0.00001 -0.00014 -0.00001 -0.00016 2.08322 A19 2.02807 0.00001 0.00016 -0.00006 0.00010 2.02817 A20 2.10299 -0.00000 -0.00027 0.00018 -0.00009 2.10290 A21 2.15210 -0.00001 0.00011 -0.00013 -0.00002 2.15208 A22 2.13242 -0.00000 -0.00016 0.00008 -0.00009 2.13234 A23 1.63714 0.00004 -0.00030 0.00042 0.00012 1.63726 A24 2.51352 -0.00004 0.00050 -0.00051 -0.00002 2.51350 A25 1.50347 -0.00005 0.00031 -0.00044 -0.00013 1.50334 A26 2.05961 0.00004 0.00012 0.00012 0.00023 2.05984 A27 1.92451 0.00000 -0.00182 0.00141 -0.00040 1.92410 A28 2.08009 -0.00003 0.00094 -0.00168 -0.00074 2.07936 A29 1.95642 0.00003 0.00006 0.00060 0.00067 1.95708 A30 1.90933 0.00000 0.00019 0.00011 0.00029 1.90962 A31 2.10920 -0.00003 0.00068 -0.00061 0.00007 2.10927 A32 2.11243 0.00008 -0.00057 0.00068 0.00011 2.11254 A33 2.06109 -0.00005 -0.00008 -0.00010 -0.00018 2.06091 A34 2.11265 0.00003 -0.00000 0.00009 0.00009 2.11274 A35 2.08723 -0.00001 0.00004 -0.00003 0.00001 2.08724 A36 2.08328 -0.00003 -0.00004 -0.00006 -0.00011 2.08318 A37 2.09878 0.00001 0.00004 0.00002 0.00005 2.09884 A38 2.08825 -0.00002 0.00003 -0.00011 -0.00009 2.08817 A39 2.09614 0.00001 -0.00007 0.00010 0.00003 2.09617 A40 2.08303 -0.00002 -0.00003 -0.00005 -0.00008 2.08295 A41 2.10012 0.00001 0.00002 0.00003 0.00005 2.10017 A42 2.10003 0.00001 0.00001 0.00002 0.00003 2.10006 A43 2.09831 -0.00001 -0.00000 -0.00002 -0.00002 2.09829 A44 2.09697 0.00000 -0.00002 0.00001 -0.00001 2.09696 A45 2.08789 0.00001 0.00002 0.00002 0.00003 2.08792 A46 2.11250 0.00003 0.00007 0.00007 0.00014 2.11263 A47 2.09037 0.00000 -0.00003 0.00009 0.00007 2.09043 A48 2.08031 -0.00003 -0.00004 -0.00016 -0.00021 2.08010 A49 2.11792 0.00006 0.00039 -0.00002 0.00036 2.11829 A50 2.10284 -0.00002 -0.00023 0.00003 -0.00020 2.10264 A51 2.06212 -0.00004 -0.00012 -0.00002 -0.00015 2.06197 A52 2.11163 0.00002 0.00005 0.00001 0.00005 2.11168 A53 2.08730 -0.00000 -0.00004 0.00004 0.00001 2.08731 A54 2.08420 -0.00002 -0.00001 -0.00005 -0.00006 2.08414 A55 2.09913 0.00001 0.00002 0.00004 0.00006 2.09919 A56 2.08792 -0.00002 0.00002 -0.00013 -0.00011 2.08781 A57 2.09613 0.00001 -0.00005 0.00009 0.00004 2.09617 A58 2.08331 -0.00002 -0.00004 -0.00003 -0.00007 2.08324 A59 2.10015 0.00001 0.00005 0.00003 0.00008 2.10023 A60 2.09971 0.00000 -0.00000 0.00000 0.00000 2.09971 A61 2.09786 -0.00001 0.00003 -0.00005 -0.00002 2.09784 A62 2.09686 0.00000 -0.00005 0.00004 -0.00001 2.09685 A63 2.08845 0.00001 0.00002 0.00001 0.00003 2.08848 A64 2.11229 0.00003 0.00006 0.00007 0.00013 2.11242 A65 2.08883 -0.00001 0.00006 -0.00004 0.00001 2.08884 A66 2.08204 -0.00002 -0.00013 -0.00002 -0.00015 2.08189 D1 3.12798 -0.00001 0.00023 -0.00069 -0.00046 3.12752 D2 0.01244 -0.00001 -0.00158 0.00024 -0.00134 0.01110 D3 1.19839 -0.00000 0.00238 -0.00231 0.00007 1.19846 D4 -1.91716 -0.00000 0.00056 -0.00138 -0.00082 -1.91797 D5 -1.06815 -0.00004 0.00146 -0.00217 -0.00071 -1.06886 D6 2.09949 -0.00004 -0.00036 -0.00123 -0.00159 2.09790 D7 -0.01134 0.00001 0.00143 -0.00021 0.00122 -0.01011 D8 -2.12620 0.00006 0.00013 0.00196 0.00209 -2.12411 D9 1.94598 0.00002 0.00148 0.00038 0.00186 1.94784 D10 1.94505 -0.00001 0.00127 0.00033 0.00160 1.94666 D11 -0.16981 0.00005 -0.00003 0.00251 0.00247 -0.16734 D12 -2.38081 0.00000 0.00131 0.00093 0.00224 -2.37858 D13 -2.13011 0.00003 0.00017 0.00159 0.00176 -2.12835 D14 2.03821 0.00008 -0.00113 0.00376 0.00263 2.04084 D15 -0.17279 0.00004 0.00021 0.00218 0.00239 -0.17040 D16 0.55639 -0.00001 -0.00563 -0.00126 -0.00689 0.54950 D17 -2.61196 -0.00001 -0.00424 -0.00200 -0.00624 -2.61820 D18 2.33643 -0.00006 -0.00425 -0.00310 -0.00735 2.32909 D19 -0.83192 -0.00005 -0.00285 -0.00384 -0.00669 -0.83861 D20 -1.73004 -0.00003 -0.00642 -0.00123 -0.00765 -1.73769 D21 1.38479 -0.00003 -0.00502 -0.00197 -0.00699 1.37780 D22 -3.12236 -0.00001 -0.00136 0.00051 -0.00085 -3.12321 D23 0.00806 -0.00001 -0.00127 0.00008 -0.00119 0.00687 D24 -0.01148 -0.00000 0.00079 -0.00059 0.00019 -0.01129 D25 3.11893 -0.00001 0.00087 -0.00102 -0.00015 3.11878 D26 3.14034 0.00001 0.00020 0.00020 0.00040 3.14073 D27 -0.01300 0.00001 0.00166 -0.00026 0.00140 -0.01160 D28 0.01687 0.00001 -0.00108 0.00086 -0.00022 0.01666 D29 -3.13646 0.00001 0.00038 0.00041 0.00079 -3.13567 D30 0.00004 -0.00000 -0.00027 0.00010 -0.00017 -0.00013 D31 3.14096 0.00000 0.00009 -0.00001 0.00007 3.14103 D32 -3.13070 0.00001 -0.00036 0.00052 0.00017 -3.13053 D33 0.01022 0.00001 0.00000 0.00041 0.00041 0.01063 D34 0.00668 0.00000 0.00002 0.00014 0.00016 0.00684 D35 -3.13558 -0.00000 -0.00023 0.00015 -0.00008 -3.13566 D36 -3.13424 -0.00000 -0.00034 0.00025 -0.00008 -3.13432 D37 0.00668 -0.00000 -0.00059 0.00027 -0.00032 0.00636 D38 -0.00192 0.00000 -0.00025 0.00009 -0.00016 -0.00208 D39 -3.13524 0.00001 -0.00021 0.00048 0.00027 -3.13497 D40 3.14034 0.00001 0.00001 0.00007 0.00008 3.14042 D41 0.00702 0.00002 0.00005 0.00046 0.00051 0.00753 D42 -0.00951 -0.00001 0.00076 -0.00057 0.00019 -0.00932 D43 -3.13115 -0.00001 -0.00170 0.00018 -0.00152 -3.13267 D44 3.12355 -0.00002 0.00072 -0.00097 -0.00025 3.12330 D45 0.00191 -0.00002 -0.00174 -0.00022 -0.00196 -0.00005 D46 0.01243 -0.00001 -0.00158 0.00024 -0.00134 0.01109 D47 2.10844 0.00000 -0.00102 -0.00030 -0.00133 2.10711 D48 -1.91307 0.00001 0.00025 -0.00116 -0.00091 -1.91398 D49 3.13710 -0.00001 0.00050 -0.00040 0.00010 3.13720 D50 -1.05007 0.00000 0.00106 -0.00094 0.00012 -1.04995 D51 1.21160 0.00001 0.00233 -0.00180 0.00054 1.21214 D52 2.46617 -0.00003 -0.00124 -0.00035 -0.00159 2.46458 D53 -0.70878 -0.00004 -0.00003 -0.00157 -0.00160 -0.71037 D54 0.68407 0.00003 -0.00236 0.00127 -0.00109 0.68298 D55 -2.49087 0.00002 -0.00114 0.00005 -0.00110 -2.49197 D56 -1.59873 0.00001 -0.00353 0.00185 -0.00169 -1.60041 D57 1.50952 0.00000 -0.00232 0.00063 -0.00169 1.50782 D58 3.10443 0.00001 -0.00067 0.00048 -0.00019 3.10424 D59 -0.04406 -0.00000 -0.00082 0.00024 -0.00058 -0.04464 D60 -0.00477 0.00001 -0.00183 0.00165 -0.00019 -0.00496 D61 3.12992 0.00000 -0.00199 0.00142 -0.00057 3.12935 D62 -3.10464 -0.00000 0.00039 -0.00012 0.00027 -3.10437 D63 0.04305 0.00001 0.00232 -0.00105 0.00127 0.04432 D64 0.00450 -0.00001 0.00158 -0.00132 0.00027 0.00477 D65 -3.13099 -0.00000 0.00352 -0.00225 0.00127 -3.12973 D66 0.00228 -0.00001 0.00070 -0.00082 -0.00012 0.00216 D67 3.13903 -0.00001 0.00052 -0.00064 -0.00012 3.13891 D68 -3.13243 -0.00000 0.00086 -0.00059 0.00027 -3.13216 D69 0.00432 -0.00000 0.00068 -0.00041 0.00027 0.00459 D70 0.00062 0.00000 0.00072 -0.00038 0.00034 0.00097 D71 3.13786 0.00001 0.00024 0.00045 0.00069 3.13854 D72 -3.13611 0.00000 0.00091 -0.00056 0.00035 -3.13576 D73 0.00113 0.00001 0.00042 0.00027 0.00069 0.00182 D74 -0.00090 0.00000 -0.00097 0.00071 -0.00026 -0.00116 D75 3.13550 0.00001 -0.00129 0.00105 -0.00023 3.13527 D76 -3.13813 -0.00001 -0.00049 -0.00012 -0.00061 -3.13874 D77 -0.00173 -0.00001 -0.00080 0.00023 -0.00058 -0.00231 D78 -0.00172 0.00000 -0.00020 0.00015 -0.00004 -0.00177 D79 3.13380 -0.00001 -0.00212 0.00108 -0.00104 3.13277 D80 -3.13815 -0.00000 0.00011 -0.00019 -0.00008 -3.13822 D81 -0.00262 -0.00001 -0.00181 0.00074 -0.00107 -0.00369 D82 3.10782 0.00001 -0.00037 0.00073 0.00037 3.10819 D83 -0.04463 0.00001 -0.00060 0.00063 0.00003 -0.04460 D84 -0.00761 0.00001 -0.00173 0.00145 -0.00027 -0.00789 D85 3.12312 0.00001 -0.00196 0.00135 -0.00062 3.12251 D86 -3.10877 -0.00001 0.00009 -0.00042 -0.00032 -3.10909 D87 0.04071 -0.00000 0.00183 -0.00114 0.00069 0.04141 D88 0.00690 -0.00001 0.00145 -0.00113 0.00032 0.00722 D89 -3.12680 0.00000 0.00319 -0.00186 0.00134 -3.12546 D90 0.00332 -0.00001 0.00068 -0.00071 -0.00004 0.00328 D91 3.13952 -0.00001 0.00056 -0.00056 -0.00001 3.13952 D92 -3.12743 -0.00000 0.00091 -0.00061 0.00030 -3.12713 D93 0.00877 -0.00000 0.00080 -0.00046 0.00033 0.00910 D94 0.00188 0.00000 0.00069 -0.00038 0.00031 0.00219 D95 3.13811 0.00001 0.00031 0.00033 0.00064 3.13876 D96 -3.13430 -0.00000 0.00081 -0.00053 0.00028 -3.13402 D97 0.00194 0.00001 0.00043 0.00018 0.00061 0.00255 D98 -0.00258 0.00000 -0.00097 0.00070 -0.00027 -0.00285 D99 3.13373 0.00000 -0.00116 0.00087 -0.00030 3.13343 D100 -3.13882 -0.00001 -0.00059 -0.00001 -0.00060 -3.13942 D101 -0.00251 -0.00001 -0.00079 0.00016 -0.00063 -0.00314 D102 -0.00189 0.00000 -0.00012 0.00007 -0.00005 -0.00194 D103 3.13185 -0.00001 -0.00186 0.00079 -0.00106 3.13078 D104 -3.13823 -0.00000 0.00008 -0.00010 -0.00002 -3.13825 D105 -0.00449 -0.00001 -0.00166 0.00062 -0.00103 -0.00552 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.017980 0.001800 NO RMS Displacement 0.004619 0.001200 NO Predicted change in Energy=-1.970895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015926 0.046967 0.078018 2 6 0 0.038094 0.045848 1.604187 3 6 0 0.893432 0.099261 2.696806 4 6 0 0.288216 0.031977 3.961663 5 6 0 -1.100820 -0.082368 4.105573 6 6 0 -1.953585 -0.143315 2.992062 7 6 0 -1.341849 -0.081256 1.747149 8 6 0 -1.600411 -0.081205 0.240681 9 6 0 -2.287296 -1.277438 -0.391009 10 6 0 -3.343045 -1.927675 0.262190 11 6 0 -4.006759 -3.000292 -0.334225 12 6 0 -3.624813 -3.447577 -1.599724 13 6 0 -2.573051 -2.812495 -2.260691 14 6 0 -1.911836 -1.739693 -1.660698 15 1 0 -1.089422 -1.262717 -2.187223 16 1 0 -2.260888 -3.153939 -3.244346 17 1 0 -4.139024 -4.284672 -2.064187 18 1 0 -4.821040 -3.489599 0.194154 19 1 0 -3.646489 -1.597277 1.251119 20 1 0 -2.093117 0.842275 -0.094894 21 1 0 -3.029175 -0.225804 3.125064 22 1 0 -1.525668 -0.125565 5.105254 23 1 0 0.909599 0.068839 4.852859 24 1 0 1.973664 0.177514 2.604492 25 1 0 0.401844 -0.874857 -0.350077 26 6 0 0.514802 1.245249 -0.685971 27 6 0 1.578515 2.011404 -0.192960 28 6 0 2.086624 3.088567 -0.921224 29 6 0 1.536066 3.423197 -2.158480 30 6 0 0.471223 2.672436 -2.659311 31 6 0 -0.033272 1.596276 -1.929013 32 1 0 -0.869522 1.027967 -2.328434 33 1 0 0.027607 2.926734 -3.618570 34 1 0 1.929117 4.263130 -2.724993 35 1 0 2.911549 3.669427 -0.516512 36 1 0 2.008692 1.771659 0.774602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527125 0.000000 3 C 2.772674 1.388623 0.000000 4 C 3.895565 2.370749 1.403808 0.000000 5 C 4.173119 2.751454 2.448398 1.401144 0.000000 6 C 3.504623 2.434906 2.872547 2.448781 1.403863 7 C 2.135536 1.393139 2.435348 2.752091 2.370709 8 C 1.597961 2.135413 3.504907 4.174378 3.897048 9 C 2.670797 3.337563 4.641867 5.224326 4.801580 10 C 3.873352 4.138581 5.289950 5.541877 4.817087 11 C 5.038103 5.421922 6.542649 6.789413 6.055623 12 C 5.296294 5.990488 7.173199 7.638595 7.088413 13 C 4.492769 5.470419 6.713540 7.415900 7.081694 14 C 3.132054 4.201173 5.499012 6.292058 6.054284 15 H 2.828247 4.166344 5.444303 6.432956 6.402549 16 H 5.130668 6.247577 7.471970 8.280976 8.049945 17 H 6.352328 7.046892 8.198265 8.633932 8.059528 18 H 5.967404 6.172419 7.197109 7.259485 6.383452 19 H 4.154599 4.049774 5.057583 5.048111 4.113793 20 H 2.230949 2.839583 4.155133 4.773153 4.414017 21 H 4.294015 3.434385 3.959283 3.430953 2.168070 22 H 5.251875 3.838256 3.420996 2.150069 1.087071 23 H 4.863762 3.363617 2.156328 1.087062 2.150135 24 H 3.218475 2.182746 1.086990 2.168832 3.431215 25 H 1.098889 2.190698 3.236366 4.407534 4.768528 26 C 1.516981 2.628809 3.591634 4.808729 5.227973 27 C 2.544540 3.076694 3.532191 4.779529 5.480885 28 C 3.830213 4.453349 4.842499 6.034865 6.744132 29 C 4.336996 5.273336 5.919065 7.107296 7.647256 30 C 3.824052 5.026329 5.957137 7.130415 7.471541 31 C 2.535513 3.859069 4.949549 6.103314 6.354033 32 H 2.735324 4.153773 5.405880 6.472841 6.533207 33 H 4.686120 5.964630 6.973395 8.118342 8.366029 34 H 5.423660 6.332711 6.914214 8.081249 8.644102 35 H 4.695295 5.087675 5.210019 6.337742 7.179049 36 H 2.749340 2.747706 2.781292 4.017945 4.919537 6 7 8 9 10 6 C 0.000000 7 C 1.388481 0.000000 8 C 2.774651 1.528496 0.000000 9 C 3.583681 2.626108 1.517174 0.000000 10 C 3.544960 3.101476 2.539033 1.401458 0.000000 11 C 4.841697 4.467062 3.826499 2.434750 1.395254 12 C 5.898784 5.267410 4.337944 2.821250 2.419963 13 C 5.924498 5.003830 3.829208 2.435933 2.782216 14 C 4.919181 3.832587 2.542206 1.402412 2.404411 15 H 5.368876 4.115684 2.748053 2.159051 3.394202 16 H 6.931888 5.933046 4.692902 3.415184 3.869183 17 H 6.891490 6.326072 5.424584 3.907925 3.406031 18 H 5.219981 5.112081 4.689538 3.414079 2.151443 19 H 2.830338 2.802808 2.739689 2.155525 1.085920 20 H 3.243479 2.193271 1.099175 2.149087 3.059813 21 H 1.086917 2.183257 3.222103 3.744207 3.345285 22 H 2.156156 3.363424 4.865350 5.667080 5.477749 23 H 3.421315 3.838877 5.253080 6.287348 6.568507 24 H 3.959348 3.434331 4.292849 5.407928 6.179450 25 H 4.153684 2.840533 2.233361 2.719415 3.937955 26 C 4.642087 3.335692 2.663135 3.781891 5.084234 27 C 5.221390 4.083109 3.830486 5.079389 6.320226 28 C 6.487077 5.377957 4.999171 6.202766 7.486285 29 C 7.171176 5.984775 5.279611 6.311737 7.635261 30 C 6.763591 5.503357 4.503794 5.325047 6.651679 31 C 5.561543 4.247429 3.158708 3.962866 5.307937 32 H 5.554707 4.250158 2.892198 3.328452 4.643864 33 H 7.553197 6.301933 5.156739 5.783683 7.070140 34 H 8.196149 7.040807 6.334511 7.343263 8.662853 35 H 7.107505 6.105996 5.915942 7.177410 8.429347 36 H 4.927869 3.950350 4.091918 5.395475 6.526004 11 12 13 14 15 11 C 0.000000 12 C 1.395505 0.000000 13 C 2.408746 1.395138 0.000000 14 C 2.781607 2.419685 1.395744 0.000000 15 H 3.868284 3.398084 2.146710 1.086784 0.000000 16 H 3.397127 2.156686 1.087017 2.151713 2.463039 17 H 2.158679 1.086677 2.158284 3.405890 4.295046 18 H 1.087042 2.156554 3.396791 3.868606 4.955294 19 H 2.147455 3.398733 3.868053 3.392342 4.297990 20 H 4.299376 4.797233 4.275320 3.025089 3.133087 21 H 4.540941 5.749629 5.992110 5.142356 5.749628 22 H 6.633838 7.771674 7.910358 6.966538 7.393487 23 H 7.777916 8.634923 8.428139 7.325142 7.438540 24 H 7.382410 7.884140 7.299506 6.079855 5.866625 25 H 4.894232 4.939077 4.031736 2.796209 2.397794 26 C 6.212315 6.324079 5.336653 3.968444 3.334244 27 C 7.505487 7.671642 6.691862 5.329872 4.670636 28 C 8.634124 8.706439 7.637361 6.312417 5.533869 29 C 8.678250 8.611296 7.468544 6.228263 5.371388 30 C 7.591982 7.440081 6.285775 5.113031 4.259567 31 C 6.281750 6.200650 5.098799 3.837927 3.058753 32 H 5.481423 5.305954 4.201875 3.031870 2.305544 33 H 7.886233 7.618908 6.445619 5.419433 4.565962 34 H 9.680273 9.569085 8.399379 7.205521 6.319475 35 H 9.611523 9.723638 8.668236 7.337084 6.566970 36 H 7.758006 8.038298 7.156804 5.799209 5.251491 16 17 18 19 20 16 H 0.000000 17 H 2.489724 0.000000 18 H 4.300038 2.489457 0.000000 19 H 4.955027 4.296038 2.465285 0.000000 20 H 5.090866 5.860840 5.127402 3.190005 0.000000 21 H 7.052207 6.680906 4.738499 2.402849 3.519251 22 H 8.912206 8.690725 6.804051 4.638769 5.319799 23 H 9.273780 9.606621 8.197941 6.042053 5.839072 24 H 7.952290 8.892279 8.088600 6.047117 4.926185 25 H 4.545454 5.931652 5.866139 4.413017 3.039489 26 C 5.796774 7.357826 7.187810 5.398946 2.704255 27 C 7.122692 8.708175 8.447793 6.512190 3.854525 28 C 7.954033 9.717496 9.603758 7.716528 4.816522 29 C 7.671681 9.572188 9.681655 7.980564 4.908208 30 C 6.461682 8.367192 8.609355 7.104750 4.062211 31 C 5.408966 7.173634 7.300458 5.776449 2.859277 32 H 4.501459 6.243685 6.510480 5.236091 2.553500 33 H 6.507829 8.472384 8.900314 7.594704 4.610719 34 H 8.534564 10.503519 10.686012 9.013391 5.898985 35 H 8.986296 10.741209 10.561707 8.594799 5.763439 36 H 7.657857 9.084728 8.640775 6.599839 4.294719 21 22 23 24 25 21 H 0.000000 22 H 2.488320 0.000000 23 H 4.311152 2.456017 0.000000 24 H 5.045995 4.311728 2.489819 0.000000 25 H 4.926436 5.834156 5.312148 3.508216 0.000000 26 C 5.408120 6.291339 5.676129 3.754395 2.149520 27 C 6.102884 6.501820 5.448054 3.368238 3.120856 28 C 7.316345 7.726431 6.621493 4.573583 4.344356 29 C 7.878609 8.644638 7.797631 5.780299 4.798964 30 C 7.356057 8.491458 7.962637 6.015778 4.233281 31 C 6.151350 7.394112 7.015401 5.156873 2.964601 32 H 5.998057 7.551217 7.460306 5.756799 3.025064 33 H 8.047299 9.371996 8.983907 7.076147 5.027445 34 H 8.885851 9.618158 8.720971 6.715478 5.862738 35 H 7.982864 8.105253 6.767731 4.776374 5.193924 36 H 5.907168 5.903025 4.554094 2.427142 3.294072 26 27 28 29 30 26 C 0.000000 27 C 1.400550 0.000000 28 C 2.433884 1.396003 0.000000 29 C 2.820412 2.420379 1.394954 0.000000 30 C 2.435740 2.783155 2.409074 1.395838 0.000000 31 C 1.403123 2.405009 2.781462 2.419322 1.394981 32 H 2.158992 3.394154 3.868477 3.398950 2.147406 33 H 3.415390 3.870136 3.397267 2.157264 1.087033 34 H 3.907109 3.406521 2.158238 1.086698 2.158721 35 H 3.413174 2.151908 1.087056 2.156071 3.397171 36 H 2.154551 1.085682 2.148522 3.399107 3.868717 31 32 33 34 35 31 C 0.000000 32 H 1.087118 0.000000 33 H 2.151379 2.464672 0.000000 34 H 3.405388 4.296035 2.490015 0.000000 35 H 3.868473 4.955489 4.300172 2.488984 0.000000 36 H 3.392625 4.297211 4.955690 4.296618 2.466506 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592811 0.025489 0.550304 2 6 0 0.524121 1.549395 0.478879 3 6 0 1.065031 2.722208 0.988978 4 6 0 0.521373 3.920058 0.498808 5 6 0 -0.508402 3.924078 -0.451325 6 6 0 -1.051694 2.730731 -0.952910 7 6 0 -0.508851 1.553373 -0.455888 8 6 0 -0.580095 0.028586 -0.534943 9 6 0 -1.879929 -0.669539 -0.181576 10 6 0 -3.114285 -0.125790 -0.562083 11 6 0 -4.309958 -0.786413 -0.278041 12 6 0 -4.295313 -2.007616 0.397149 13 6 0 -3.074264 -2.559504 0.785567 14 6 0 -1.880383 -1.895572 0.499309 15 1 0 -0.939372 -2.336769 0.817024 16 1 0 -3.048005 -3.507194 1.317357 17 1 0 -5.225973 -2.521816 0.621507 18 1 0 -5.254690 -0.342565 -0.581587 19 1 0 -3.143159 0.828013 -1.080395 20 1 0 -0.209583 -0.353997 -1.496471 21 1 0 -1.846112 2.755305 -1.694317 22 1 0 -0.894704 4.876163 -0.806329 23 1 0 0.906246 4.869021 0.863565 24 1 0 1.856680 2.738578 1.733674 25 1 0 0.225203 -0.359262 1.511755 26 6 0 1.884294 -0.680685 0.183396 27 6 0 3.131008 -0.083107 0.407321 28 6 0 4.315690 -0.756083 0.103253 29 6 0 4.275528 -2.042018 -0.435871 30 6 0 3.039914 -2.647479 -0.670476 31 6 0 1.858267 -1.972115 -0.364589 32 1 0 0.903985 -2.453659 -0.562797 33 1 0 2.993699 -3.646161 -1.097254 34 1 0 5.197082 -2.565742 -0.675382 35 1 0 5.271216 -0.270401 0.284281 36 1 0 3.178311 0.922501 0.813797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4262033 0.2791712 0.1792756 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.6962363600 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000034 0.000123 0.000001 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.730246034 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000237510 -0.000302379 -0.000061750 2 6 -0.000125255 0.000062784 0.000007922 3 6 0.000082589 -0.000024307 -0.000065796 4 6 -0.000006584 0.000006855 0.000073839 5 6 0.000023831 -0.000009713 0.000068683 6 6 -0.000085089 -0.000007731 -0.000054231 7 6 0.000118566 -0.000044142 0.000009408 8 6 -0.000237628 0.000313153 -0.000006759 9 6 0.000069886 -0.000040709 0.000075349 10 6 0.000014947 0.000065662 0.000037505 11 6 -0.000050508 -0.000045418 -0.000011883 12 6 -0.000049347 -0.000051251 0.000013746 13 6 0.000050197 0.000009021 -0.000049061 14 6 0.000019040 -0.000032313 -0.000040945 15 1 -0.000009993 0.000028472 -0.000021620 16 1 -0.000000757 0.000001762 -0.000009034 17 1 -0.000003069 -0.000003940 -0.000003671 18 1 -0.000002191 -0.000002656 0.000014552 19 1 -0.000018892 0.000003971 -0.000009952 20 1 -0.000017156 -0.000082391 0.000002823 21 1 -0.000001131 0.000024644 0.000003382 22 1 -0.000006142 -0.000003960 0.000003337 23 1 0.000006211 0.000001938 0.000002548 24 1 0.000004011 -0.000015618 -0.000008155 25 1 0.000000351 0.000083972 -0.000007251 26 6 0.000009005 0.000049757 0.000157663 27 6 -0.000051814 -0.000039536 0.000053757 28 6 0.000036695 0.000065490 -0.000045891 29 6 0.000063679 0.000061003 0.000022872 30 6 -0.000076129 -0.000038866 -0.000042310 31 6 -0.000017068 0.000005725 -0.000083553 32 1 0.000002543 -0.000038277 -0.000015419 33 1 -0.000000359 -0.000000930 -0.000009175 34 1 0.000000861 0.000004665 -0.000004612 35 1 0.000004078 0.000002701 0.000013766 36 1 0.000015113 -0.000007439 -0.000010081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313153 RMS 0.000067910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157618 RMS 0.000029456 Search for a local minimum. Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -2.51D-06 DEPred=-1.97D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.4270D+00 5.9075D-02 Trust test= 1.27D+00 RLast= 1.97D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00652 0.01075 0.01621 0.01865 Eigenvalues --- 0.01917 0.01961 0.02702 0.02759 0.02767 Eigenvalues --- 0.02776 0.02811 0.02829 0.02833 0.02834 Eigenvalues --- 0.02840 0.02848 0.02853 0.02859 0.02860 Eigenvalues --- 0.02862 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02869 0.02881 0.02897 0.02919 0.03766 Eigenvalues --- 0.04041 0.05511 0.05668 0.07032 0.07639 Eigenvalues --- 0.09893 0.11009 0.15932 0.15940 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16019 Eigenvalues --- 0.16071 0.21225 0.21945 0.21996 0.22000 Eigenvalues --- 0.22000 0.22004 0.22188 0.22610 0.23467 Eigenvalues --- 0.23690 0.24609 0.24910 0.25880 0.28619 Eigenvalues --- 0.31223 0.31415 0.31964 0.32065 0.32177 Eigenvalues --- 0.33233 0.33239 0.33245 0.33247 0.33252 Eigenvalues --- 0.33260 0.33274 0.33399 0.33409 0.33434 Eigenvalues --- 0.33443 0.33570 0.33667 0.34899 0.46925 Eigenvalues --- 0.50365 0.50399 0.50653 0.50713 0.50971 Eigenvalues --- 0.53581 0.54530 0.55946 0.56167 0.56513 Eigenvalues --- 0.56640 0.56713 0.56729 0.56922 0.57494 Eigenvalues --- 0.57529 0.70569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.76332194D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.82567 -0.22993 0.04686 0.00874 Iteration 1 RMS(Cart)= 0.01156481 RMS(Int)= 0.00005173 Iteration 2 RMS(Cart)= 0.00008641 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88585 0.00001 0.00053 -0.00035 0.00018 2.88603 R2 3.01971 0.00016 0.00207 -0.00020 0.00188 3.02158 R3 2.07660 -0.00007 -0.00064 0.00020 -0.00044 2.07616 R4 2.86668 0.00003 -0.00036 0.00016 -0.00020 2.86647 R5 2.62412 0.00003 -0.00093 0.00032 -0.00061 2.62351 R6 2.63265 -0.00002 0.00028 -0.00008 0.00020 2.63286 R7 2.65281 0.00009 0.00021 0.00012 0.00033 2.65314 R8 2.05411 0.00000 -0.00027 0.00017 -0.00009 2.05402 R9 2.64778 0.00004 -0.00106 0.00037 -0.00069 2.64709 R10 2.05425 0.00001 -0.00038 0.00022 -0.00015 2.05410 R11 2.65292 0.00009 0.00022 0.00013 0.00035 2.65326 R12 2.05427 0.00001 -0.00037 0.00022 -0.00015 2.05412 R13 2.62385 0.00003 -0.00096 0.00034 -0.00062 2.62323 R14 2.05397 -0.00000 -0.00026 0.00015 -0.00010 2.05387 R15 2.88844 0.00004 0.00067 -0.00023 0.00044 2.88888 R16 2.86704 0.00005 -0.00012 0.00012 0.00000 2.86705 R17 2.07714 -0.00006 -0.00055 0.00017 -0.00038 2.07676 R18 2.64837 0.00003 -0.00071 0.00030 -0.00041 2.64796 R19 2.65017 0.00008 -0.00004 0.00013 0.00010 2.65027 R20 2.63665 0.00008 -0.00019 0.00021 0.00002 2.63667 R21 2.05209 -0.00000 -0.00018 0.00004 -0.00014 2.05195 R22 2.63712 0.00003 -0.00056 0.00022 -0.00034 2.63678 R23 2.05421 0.00001 -0.00040 0.00025 -0.00015 2.05406 R24 2.63643 0.00009 -0.00019 0.00022 0.00003 2.63646 R25 2.05352 0.00001 -0.00037 0.00022 -0.00015 2.05337 R26 2.63757 0.00004 -0.00054 0.00021 -0.00033 2.63724 R27 2.05416 0.00001 -0.00039 0.00023 -0.00016 2.05401 R28 2.05372 0.00002 -0.00051 0.00034 -0.00017 2.05355 R29 2.64666 0.00001 -0.00068 0.00022 -0.00046 2.64619 R30 2.65152 0.00010 -0.00005 0.00021 0.00016 2.65168 R31 2.63806 0.00010 -0.00009 0.00024 0.00014 2.63821 R32 2.05164 -0.00000 -0.00028 0.00011 -0.00018 2.05147 R33 2.63608 0.00003 -0.00061 0.00020 -0.00041 2.63567 R34 2.05424 0.00001 -0.00039 0.00024 -0.00015 2.05409 R35 2.63775 0.00010 -0.00011 0.00024 0.00013 2.63789 R36 2.05356 0.00001 -0.00037 0.00022 -0.00015 2.05341 R37 2.63613 0.00002 -0.00066 0.00019 -0.00046 2.63567 R38 2.05419 0.00001 -0.00038 0.00023 -0.00015 2.05404 R39 2.05436 0.00002 -0.00037 0.00029 -0.00008 2.05428 A1 1.50403 -0.00002 -0.00026 0.00001 -0.00025 1.50378 A2 1.95548 0.00001 0.00140 -0.00013 0.00128 1.95676 A3 2.08462 0.00002 -0.00110 0.00045 -0.00065 2.08397 A4 1.92766 0.00005 -0.00103 0.00091 -0.00011 1.92755 A5 2.05052 -0.00005 -0.00032 -0.00099 -0.00131 2.04921 A6 1.91073 0.00000 0.00098 -0.00016 0.00082 1.91155 A7 2.51172 -0.00006 -0.00026 -0.00013 -0.00039 2.51134 A8 1.63843 0.00004 0.00033 0.00004 0.00037 1.63880 A9 2.13281 0.00002 -0.00005 0.00008 0.00003 2.13284 A10 2.02813 -0.00001 0.00019 -0.00008 0.00010 2.02823 A11 2.15086 -0.00000 -0.00026 0.00008 -0.00018 2.15068 A12 2.10414 0.00001 0.00006 0.00001 0.00007 2.10421 A13 2.12216 -0.00001 -0.00012 0.00001 -0.00011 2.12205 A14 2.08359 0.00000 -0.00028 0.00005 -0.00022 2.08336 A15 2.07743 0.00001 0.00040 -0.00006 0.00034 2.07777 A16 2.12265 -0.00001 -0.00005 0.00002 -0.00003 2.12262 A17 2.07732 0.00001 0.00038 -0.00006 0.00032 2.07763 A18 2.08322 -0.00000 -0.00033 0.00004 -0.00029 2.08293 A19 2.02817 -0.00000 0.00021 -0.00008 0.00014 2.02831 A20 2.10290 -0.00000 -0.00013 -0.00005 -0.00018 2.10272 A21 2.15208 0.00001 -0.00009 0.00012 0.00003 2.15211 A22 2.13234 0.00001 -0.00017 0.00004 -0.00013 2.13221 A23 1.63726 0.00002 0.00028 -0.00006 0.00022 1.63748 A24 2.51350 -0.00003 -0.00009 0.00002 -0.00007 2.51343 A25 1.50334 -0.00004 -0.00031 0.00002 -0.00029 1.50305 A26 2.05984 -0.00001 0.00042 -0.00088 -0.00046 2.05938 A27 1.92410 0.00004 -0.00084 0.00066 -0.00018 1.92393 A28 2.07936 -0.00001 -0.00188 0.00051 -0.00137 2.07798 A29 1.95708 0.00003 0.00190 -0.00014 0.00176 1.95884 A30 1.90962 -0.00001 0.00059 -0.00012 0.00047 1.91009 A31 2.10927 -0.00002 0.00010 0.00012 0.00022 2.10949 A32 2.11254 0.00003 0.00024 -0.00021 0.00004 2.11258 A33 2.06091 -0.00001 -0.00035 0.00008 -0.00027 2.06064 A34 2.11274 0.00001 0.00016 -0.00003 0.00013 2.11287 A35 2.08724 0.00000 0.00002 0.00009 0.00011 2.08735 A36 2.08318 -0.00002 -0.00020 -0.00005 -0.00025 2.08293 A37 2.09884 0.00000 0.00012 -0.00004 0.00008 2.09892 A38 2.08817 -0.00001 -0.00021 0.00002 -0.00019 2.08797 A39 2.09617 0.00001 0.00008 0.00003 0.00011 2.09628 A40 2.08295 -0.00001 -0.00016 0.00004 -0.00012 2.08283 A41 2.10017 0.00000 0.00010 -0.00001 0.00009 2.10025 A42 2.10006 0.00000 0.00006 -0.00002 0.00004 2.10010 A43 2.09829 -0.00000 -0.00006 0.00003 -0.00003 2.09825 A44 2.09696 0.00000 -0.00001 0.00002 0.00001 2.09697 A45 2.08792 -0.00000 0.00007 -0.00004 0.00003 2.08795 A46 2.11263 0.00001 0.00027 -0.00006 0.00021 2.11284 A47 2.09043 -0.00000 0.00015 -0.00011 0.00004 2.09047 A48 2.08010 -0.00000 -0.00044 0.00018 -0.00025 2.07985 A49 2.11829 0.00008 0.00077 0.00032 0.00109 2.11937 A50 2.10264 -0.00007 -0.00047 -0.00042 -0.00088 2.10176 A51 2.06197 -0.00000 -0.00027 0.00009 -0.00018 2.06179 A52 2.11168 -0.00000 0.00008 -0.00006 0.00002 2.11170 A53 2.08731 0.00001 0.00003 0.00004 0.00007 2.08737 A54 2.08414 -0.00001 -0.00011 0.00002 -0.00009 2.08405 A55 2.09919 0.00001 0.00014 -0.00002 0.00012 2.09931 A56 2.08781 -0.00001 -0.00025 0.00001 -0.00024 2.08757 A57 2.09617 0.00001 0.00011 0.00001 0.00012 2.09629 A58 2.08324 -0.00000 -0.00015 0.00005 -0.00011 2.08313 A59 2.10023 0.00000 0.00016 -0.00003 0.00013 2.10036 A60 2.09971 0.00000 -0.00000 -0.00002 -0.00002 2.09969 A61 2.09784 -0.00001 -0.00005 -0.00001 -0.00006 2.09778 A62 2.09685 0.00000 -0.00000 0.00001 0.00001 2.09686 A63 2.08848 0.00000 0.00005 0.00000 0.00005 2.08853 A64 2.11242 0.00001 0.00025 -0.00005 0.00021 2.11262 A65 2.08884 -0.00002 0.00003 -0.00013 -0.00010 2.08874 A66 2.08189 0.00001 -0.00030 0.00018 -0.00012 2.08178 D1 3.12752 0.00001 -0.00065 -0.00073 -0.00138 3.12614 D2 0.01110 0.00001 -0.00194 -0.00024 -0.00218 0.00891 D3 1.19846 -0.00004 0.00045 -0.00171 -0.00126 1.19720 D4 -1.91797 -0.00003 -0.00084 -0.00122 -0.00206 -1.92003 D5 -1.06886 -0.00007 -0.00146 -0.00177 -0.00323 -1.07208 D6 2.09790 -0.00006 -0.00275 -0.00128 -0.00403 2.09387 D7 -0.01011 -0.00001 0.00177 0.00022 0.00199 -0.00812 D8 -2.12411 0.00002 0.00403 -0.00017 0.00386 -2.12025 D9 1.94784 0.00001 0.00362 0.00013 0.00375 1.95159 D10 1.94666 -0.00001 0.00309 0.00016 0.00325 1.94991 D11 -0.16734 0.00002 0.00535 -0.00023 0.00512 -0.16222 D12 -2.37858 0.00001 0.00494 0.00007 0.00501 -2.37356 D13 -2.12835 -0.00000 0.00326 -0.00007 0.00319 -2.12516 D14 2.04084 0.00003 0.00551 -0.00045 0.00506 2.04590 D15 -0.17040 0.00001 0.00510 -0.00015 0.00495 -0.16545 D16 0.54950 -0.00000 -0.01427 -0.00358 -0.01784 0.53166 D17 -2.61820 -0.00001 -0.01281 -0.00391 -0.01672 -2.63492 D18 2.32909 -0.00006 -0.01555 -0.00395 -0.01950 2.30959 D19 -0.83861 -0.00006 -0.01409 -0.00428 -0.01837 -0.85699 D20 -1.73769 -0.00003 -0.01635 -0.00365 -0.02000 -1.75769 D21 1.37780 -0.00003 -0.01490 -0.00398 -0.01888 1.35892 D22 -3.12321 0.00001 -0.00099 -0.00001 -0.00100 -3.12421 D23 0.00687 -0.00000 -0.00218 0.00035 -0.00183 0.00504 D24 -0.01129 0.00000 0.00053 -0.00059 -0.00006 -0.01134 D25 3.11878 -0.00001 -0.00065 -0.00023 -0.00088 3.11790 D26 3.14073 -0.00001 0.00030 0.00044 0.00074 3.14148 D27 -0.01160 -0.00001 0.00202 0.00025 0.00228 -0.00932 D28 0.01666 -0.00000 -0.00059 0.00079 0.00019 0.01685 D29 -3.13567 -0.00001 0.00113 0.00060 0.00173 -3.13395 D30 -0.00013 0.00000 -0.00044 0.00021 -0.00023 -0.00036 D31 3.14103 -0.00000 -0.00001 0.00011 0.00010 3.14114 D32 -3.13053 0.00001 0.00071 -0.00014 0.00058 -3.12996 D33 0.01063 0.00001 0.00114 -0.00024 0.00091 0.01154 D34 0.00684 -0.00000 0.00040 -0.00001 0.00039 0.00723 D35 -3.13566 0.00000 -0.00003 0.00007 0.00003 -3.13563 D36 -3.13432 -0.00000 -0.00003 0.00009 0.00006 -3.13426 D37 0.00636 0.00000 -0.00046 0.00016 -0.00030 0.00606 D38 -0.00208 0.00000 -0.00041 0.00016 -0.00025 -0.00233 D39 -3.13497 0.00002 0.00093 -0.00018 0.00074 -3.13423 D40 3.14042 -0.00000 0.00003 0.00009 0.00011 3.14053 D41 0.00753 0.00001 0.00136 -0.00026 0.00110 0.00863 D42 -0.00932 -0.00000 0.00050 -0.00054 -0.00004 -0.00936 D43 -3.13267 0.00001 -0.00244 -0.00021 -0.00265 -3.13532 D44 3.12330 -0.00001 -0.00087 -0.00019 -0.00106 3.12224 D45 -0.00005 -0.00000 -0.00381 0.00014 -0.00367 -0.00372 D46 0.01109 0.00001 -0.00194 -0.00024 -0.00218 0.00890 D47 2.10711 -0.00002 -0.00210 -0.00113 -0.00323 2.10388 D48 -1.91398 -0.00002 -0.00105 -0.00096 -0.00201 -1.91598 D49 3.13720 0.00001 0.00055 -0.00051 0.00003 3.13724 D50 -1.04995 -0.00003 0.00039 -0.00141 -0.00102 -1.05097 D51 1.21214 -0.00002 0.00144 -0.00123 0.00021 1.21235 D52 2.46458 -0.00003 -0.00350 0.00046 -0.00305 2.46153 D53 -0.71037 -0.00004 -0.00353 0.00014 -0.00339 -0.71376 D54 0.68298 0.00003 -0.00213 0.00070 -0.00144 0.68154 D55 -2.49197 0.00002 -0.00216 0.00038 -0.00178 -2.49375 D56 -1.60041 0.00001 -0.00379 0.00054 -0.00325 -1.60366 D57 1.50782 0.00000 -0.00382 0.00023 -0.00359 1.50423 D58 3.10424 0.00000 -0.00028 -0.00009 -0.00037 3.10387 D59 -0.04464 0.00001 -0.00121 0.00033 -0.00087 -0.04551 D60 -0.00496 0.00001 -0.00026 0.00022 -0.00004 -0.00500 D61 3.12935 0.00001 -0.00119 0.00065 -0.00054 3.12880 D62 -3.10437 -0.00000 0.00052 -0.00005 0.00046 -3.10391 D63 0.04432 -0.00001 0.00264 -0.00090 0.00174 0.04606 D64 0.00477 -0.00001 0.00050 -0.00036 0.00014 0.00490 D65 -3.12973 -0.00002 0.00262 -0.00121 0.00141 -3.12831 D66 0.00216 -0.00000 -0.00036 0.00015 -0.00021 0.00195 D67 3.13891 -0.00001 -0.00032 0.00001 -0.00031 3.13860 D68 -3.13216 -0.00001 0.00057 -0.00027 0.00029 -3.13187 D69 0.00459 -0.00001 0.00060 -0.00041 0.00019 0.00478 D70 0.00097 -0.00001 0.00075 -0.00039 0.00036 0.00132 D71 3.13854 0.00000 0.00157 -0.00054 0.00103 3.13958 D72 -3.13576 -0.00000 0.00071 -0.00025 0.00046 -3.13530 D73 0.00182 0.00000 0.00153 -0.00039 0.00114 0.00295 D74 -0.00116 0.00001 -0.00052 0.00026 -0.00026 -0.00142 D75 3.13527 0.00001 -0.00044 0.00035 -0.00009 3.13518 D76 -3.13874 -0.00000 -0.00133 0.00040 -0.00093 -3.13967 D77 -0.00231 0.00000 -0.00126 0.00049 -0.00076 -0.00307 D78 -0.00177 0.00000 -0.00011 0.00012 0.00001 -0.00176 D79 3.13277 0.00001 -0.00222 0.00097 -0.00126 3.13151 D80 -3.13822 -0.00000 -0.00019 0.00003 -0.00016 -3.13839 D81 -0.00369 0.00001 -0.00230 0.00087 -0.00143 -0.00512 D82 3.10819 0.00001 0.00094 -0.00009 0.00086 3.10904 D83 -0.04460 0.00001 0.00015 0.00016 0.00031 -0.04429 D84 -0.00789 0.00001 -0.00048 0.00025 -0.00023 -0.00812 D85 3.12251 0.00001 -0.00127 0.00049 -0.00077 3.12173 D86 -3.10909 -0.00001 -0.00081 -0.00001 -0.00081 -3.10990 D87 0.04141 -0.00002 0.00139 -0.00088 0.00051 0.04191 D88 0.00722 -0.00001 0.00062 -0.00032 0.00029 0.00752 D89 -3.12546 -0.00002 0.00281 -0.00120 0.00161 -3.12385 D90 0.00328 -0.00001 -0.00016 0.00008 -0.00009 0.00320 D91 3.13952 -0.00001 -0.00006 -0.00007 -0.00013 3.13938 D92 -3.12713 -0.00001 0.00062 -0.00017 0.00046 -3.12668 D93 0.00910 -0.00001 0.00073 -0.00032 0.00041 0.00951 D94 0.00219 -0.00001 0.00067 -0.00033 0.00035 0.00254 D95 3.13876 0.00000 0.00145 -0.00048 0.00097 3.13973 D96 -3.13402 -0.00000 0.00057 -0.00018 0.00040 -3.13362 D97 0.00255 0.00000 0.00135 -0.00033 0.00102 0.00357 D98 -0.00285 0.00001 -0.00054 0.00025 -0.00028 -0.00314 D99 3.13343 0.00001 -0.00060 0.00038 -0.00022 3.13321 D100 -3.13942 0.00000 -0.00131 0.00040 -0.00091 -3.14033 D101 -0.00314 0.00000 -0.00138 0.00053 -0.00085 -0.00398 D102 -0.00194 0.00000 -0.00012 0.00008 -0.00004 -0.00197 D103 3.13078 0.00001 -0.00230 0.00095 -0.00135 3.12943 D104 -3.13825 -0.00000 -0.00005 -0.00005 -0.00010 -3.13835 D105 -0.00552 0.00001 -0.00223 0.00082 -0.00142 -0.00694 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.045851 0.001800 NO RMS Displacement 0.011566 0.001200 NO Predicted change in Energy=-2.874459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014479 0.045459 0.074472 2 6 0 0.040325 0.041741 1.600706 3 6 0 0.896627 0.090486 2.692380 4 6 0 0.292277 0.024584 3.957917 5 6 0 -1.096768 -0.083698 4.102876 6 6 0 -1.950796 -0.140162 2.989866 7 6 0 -1.340127 -0.079711 1.744714 8 6 0 -1.600086 -0.079759 0.238248 9 6 0 -2.288663 -1.276463 -0.390706 10 6 0 -3.342575 -1.926260 0.265429 11 6 0 -4.008099 -2.999043 -0.328693 12 6 0 -3.629992 -3.446811 -1.594976 13 6 0 -2.579812 -2.812262 -2.258994 14 6 0 -1.916853 -1.739518 -1.661233 15 1 0 -1.095046 -1.263918 -2.189759 16 1 0 -2.270464 -3.154059 -3.243324 17 1 0 -4.146197 -4.283355 -2.058033 18 1 0 -4.820726 -3.488005 0.202381 19 1 0 -3.643108 -1.595892 1.255176 20 1 0 -2.091121 0.843754 -0.099025 21 1 0 -3.026604 -0.217292 3.123869 22 1 0 -1.521231 -0.126031 5.102672 23 1 0 0.914815 0.058091 4.848340 24 1 0 1.977087 0.163485 2.599003 25 1 0 0.400680 -0.875910 -0.356535 26 6 0 0.516337 1.245261 -0.686852 27 6 0 1.566150 2.023362 -0.183559 28 6 0 2.073298 3.102501 -0.909709 29 6 0 1.535706 3.426980 -2.155099 30 6 0 0.484269 2.664275 -2.666299 31 6 0 -0.019189 1.586485 -1.938159 32 1 0 -0.845794 1.009642 -2.345240 33 1 0 0.050506 2.910599 -3.632033 34 1 0 1.928536 4.267769 -2.720344 35 1 0 2.887286 3.692690 -0.496647 36 1 0 1.985866 1.791968 0.790504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527223 0.000000 3 C 2.772289 1.388302 0.000000 4 C 3.895598 2.370700 1.403982 0.000000 5 C 4.173257 2.751285 2.448155 1.400780 0.000000 6 C 3.504754 2.434629 2.872197 2.448601 1.404046 7 C 2.136052 1.393247 2.435182 2.752070 2.370690 8 C 1.598953 2.135885 3.505043 4.174670 3.897268 9 C 2.671288 3.335801 4.638970 5.221542 4.799540 10 C 3.873030 4.135215 5.284713 5.536462 4.812971 11 C 5.037910 5.418365 6.536697 6.783110 6.050941 12 C 5.296692 5.987789 7.168276 7.633440 7.084722 13 C 4.493614 5.468797 6.710267 7.412596 7.079398 14 C 3.133343 4.200438 5.497139 6.290243 6.053035 15 H 2.829988 4.166706 5.443937 6.432637 6.402357 16 H 5.131681 6.246399 7.469278 8.278241 8.048064 17 H 6.352740 7.044132 8.193106 8.628445 8.055616 18 H 5.966719 6.168001 7.189842 7.251561 6.377385 19 H 4.153919 4.045851 5.051595 5.041627 4.108524 20 H 2.231551 2.841721 4.157643 4.776025 4.416433 21 H 4.294270 3.434119 3.958870 3.430614 2.168080 22 H 5.251905 3.838016 3.420881 2.149875 1.086993 23 H 4.863493 3.363350 2.156280 1.086981 2.149950 24 H 3.217689 2.182307 1.086941 2.168992 3.430935 25 H 1.098656 2.191514 3.236630 4.408757 4.770356 26 C 1.516873 2.628302 3.591287 4.807717 5.225872 27 C 2.545008 3.072225 3.529206 4.771760 5.468488 28 C 3.830526 4.450103 4.840644 6.028216 6.732547 29 C 4.336905 5.272768 5.919347 7.105729 7.643103 30 C 3.823450 5.028132 5.959016 7.133377 7.474809 31 C 2.534850 3.861780 4.951629 6.107394 6.359622 32 H 2.734180 4.158429 5.409113 6.480381 6.544966 33 H 4.685235 5.967581 6.976186 8.123724 8.373224 34 H 5.423486 6.332150 6.914630 8.079674 8.639679 35 H 4.695605 5.082667 5.206581 6.327101 7.161662 36 H 2.750340 2.739498 2.774638 4.003048 4.898220 6 7 8 9 10 6 C 0.000000 7 C 1.388155 0.000000 8 C 2.774536 1.528731 0.000000 9 C 3.582401 2.625253 1.517175 0.000000 10 C 3.542563 3.099649 2.539010 1.401242 0.000000 11 C 4.839269 4.465376 3.826508 2.434664 1.395265 12 C 5.896982 5.266344 4.338003 2.821320 2.419874 13 C 5.923369 5.003331 3.829184 2.435969 2.781998 14 C 4.918517 3.832499 2.542276 1.402463 2.404076 15 H 5.368766 4.116125 2.748183 2.159043 3.393822 16 H 6.930975 5.932761 4.692767 3.415132 3.868883 17 H 6.889638 6.324993 5.424556 3.907917 3.405904 18 H 5.216763 5.109777 4.689344 3.413798 2.151268 19 H 2.827050 2.800387 2.739843 2.155339 1.085847 20 H 3.244847 2.194574 1.098975 2.149284 3.061363 21 H 1.086861 2.182934 3.221906 3.744147 3.345309 22 H 2.156079 3.363157 4.865283 5.664773 5.473303 23 H 3.421251 3.838782 5.253254 6.284179 6.562476 24 H 3.958945 3.434074 4.292843 5.404483 6.173444 25 H 4.155619 2.842462 2.233985 2.719223 3.937262 26 C 4.639440 3.333845 2.662843 3.783492 5.084937 27 C 5.207723 4.072788 3.824407 5.078517 6.316382 28 C 6.474171 5.368790 4.993830 6.202531 7.483386 29 C 7.165952 5.981291 5.278117 6.313577 7.636344 30 C 6.766581 5.505898 4.506734 5.328873 6.656784 31 C 5.567571 4.252604 3.164230 3.967567 5.314138 32 H 5.568342 4.261312 2.903474 3.335918 4.655000 33 H 7.560549 6.307553 5.161954 5.788730 7.078023 34 H 8.190578 7.037150 6.332885 7.345099 8.664031 35 H 7.088975 6.093089 5.908295 7.175942 8.424044 36 H 4.905877 3.933946 4.082572 5.392784 6.518681 11 12 13 14 15 11 C 0.000000 12 C 1.395326 0.000000 13 C 2.408516 1.395153 0.000000 14 C 2.781254 2.419522 1.395569 0.000000 15 H 3.867829 3.397756 2.146321 1.086693 0.000000 16 H 3.396834 2.156634 1.086935 2.151506 2.462567 17 H 2.158506 1.086598 2.158255 3.405662 4.294634 18 H 1.086962 2.156394 3.396570 3.868171 4.954754 19 H 2.147252 3.398447 3.867757 3.392054 4.297720 20 H 4.300540 4.797390 4.274428 3.023931 3.131391 21 H 4.541107 5.749902 5.992387 5.142560 5.749868 22 H 6.628607 7.767429 7.907626 6.964932 7.392967 23 H 7.770638 8.628785 8.424104 7.322860 7.437881 24 H 7.375326 7.878010 7.295241 6.077319 5.865810 25 H 4.893444 4.938582 4.031394 2.796250 2.397594 26 C 6.213928 6.327106 5.340530 3.972245 3.339350 27 C 7.504523 7.675597 6.699230 5.336112 4.681133 28 C 8.634223 8.711521 7.645680 6.319117 5.544596 29 C 8.681203 8.616680 7.475053 6.233519 5.378343 30 C 7.597298 7.444478 6.288636 5.115558 4.260519 31 C 6.287197 6.204011 5.099873 3.839285 3.057052 32 H 5.489644 5.307978 4.197762 3.028682 2.292460 33 H 7.893554 7.623145 6.446313 5.420161 4.562788 34 H 9.683500 9.574886 8.406241 7.210841 6.326383 35 H 9.610089 9.729014 8.678100 7.344718 6.579784 36 H 7.754611 8.041964 7.165457 5.806343 5.264259 16 17 18 19 20 16 H 0.000000 17 H 2.489699 0.000000 18 H 4.299795 2.489386 0.000000 19 H 4.954648 4.295686 2.464803 0.000000 20 H 5.089331 5.860743 5.128911 3.192867 0.000000 21 H 7.052481 6.681203 4.738305 2.402629 3.519659 22 H 8.909879 8.686166 6.797234 4.633149 5.321928 23 H 9.270325 9.599999 8.188783 6.034993 5.842032 24 H 7.948620 8.885774 8.080065 6.040519 4.928736 25 H 4.545164 5.931262 5.865024 4.412279 3.038524 26 C 5.801363 7.361043 7.188795 5.398574 2.702884 27 C 7.133544 8.713165 8.444898 6.504254 3.843729 28 C 7.966088 9.723767 9.602035 7.709664 4.806405 29 C 7.679924 9.578242 9.683953 7.979933 4.904525 30 C 6.463321 8.371426 8.615268 7.110712 4.066672 31 C 5.407814 7.176461 7.306649 5.784263 2.868268 32 H 4.491397 6.244275 6.520681 5.251359 2.573682 33 H 6.505234 8.476012 8.909196 7.605002 4.619584 34 H 8.543338 10.510127 10.688633 9.012796 5.895153 35 H 9.001365 10.748260 10.557673 8.583939 5.749701 36 H 7.671459 9.089879 8.634448 6.586262 4.279274 21 22 23 24 25 21 H 0.000000 22 H 2.487999 0.000000 23 H 4.310964 2.456197 0.000000 24 H 5.045532 4.311659 2.489788 0.000000 25 H 4.928820 5.836009 5.312948 3.507222 0.000000 26 C 5.404913 6.288936 5.675078 3.755113 2.149849 27 C 6.087117 6.488147 5.441189 3.372041 3.129540 28 C 7.300669 7.713157 6.615561 4.578005 4.351024 29 C 7.871651 8.639676 7.796350 5.783312 4.799789 30 C 7.359056 8.494984 7.965385 6.017131 4.227872 31 C 6.158107 7.400145 7.018897 5.157120 2.956554 32 H 6.014354 7.564216 7.466779 5.755882 3.010640 33 H 8.055714 9.380115 8.988913 7.077017 5.018881 34 H 8.878288 9.612801 8.719747 6.718851 5.863392 35 H 7.960539 8.085173 6.757946 4.781924 5.203359 36 H 5.882735 5.879902 4.540871 2.433660 3.308487 26 27 28 29 30 26 C 0.000000 27 C 1.400305 0.000000 28 C 2.433749 1.396078 0.000000 29 C 2.820418 2.420339 1.394736 0.000000 30 C 2.435742 2.783026 2.408872 1.395910 0.000000 31 C 1.403207 2.404741 2.781099 2.419128 1.394736 32 H 2.158974 3.393813 3.868062 3.398708 2.147081 33 H 3.415325 3.869928 3.396993 2.157267 1.086954 34 H 3.907038 3.406459 2.158055 1.086620 2.158708 35 H 3.412841 2.151762 1.086977 2.155883 3.396986 36 H 2.154294 1.085589 2.148457 3.398895 3.868488 31 32 33 34 35 31 C 0.000000 32 H 1.087078 0.000000 33 H 2.151127 2.464311 0.000000 34 H 3.405103 4.295695 2.489997 0.000000 35 H 3.868029 4.954990 4.299957 2.488924 0.000000 36 H 3.392354 4.296885 4.955380 4.296386 2.466183 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592660 0.022497 0.552723 2 6 0 0.522690 1.546506 0.482669 3 6 0 1.060773 2.718756 0.996166 4 6 0 0.518901 3.917100 0.504728 5 6 0 -0.506171 3.921639 -0.449939 6 6 0 -1.046949 2.728388 -0.954970 7 6 0 -0.506225 1.550959 -0.456720 8 6 0 -0.578542 0.025990 -0.535820 9 6 0 -1.880205 -0.669294 -0.183581 10 6 0 -3.113043 -0.122604 -0.564003 11 6 0 -4.310345 -0.780884 -0.281337 12 6 0 -4.298882 -2.002841 0.392179 13 6 0 -3.079243 -2.557753 0.780772 14 6 0 -1.883945 -1.896110 0.495986 15 1 0 -0.944350 -2.339216 0.814919 16 1 0 -3.055324 -3.506073 1.311379 17 1 0 -5.230680 -2.515651 0.614605 18 1 0 -5.253767 -0.334323 -0.584692 19 1 0 -3.139807 0.831991 -1.080818 20 1 0 -0.206464 -0.358725 -1.495664 21 1 0 -1.837388 2.753528 -1.700518 22 1 0 -0.891414 4.873681 -0.805968 23 1 0 0.902067 4.865611 0.872205 24 1 0 1.848533 2.734503 1.744917 25 1 0 0.223484 -0.364804 1.512282 26 6 0 1.885221 -0.681314 0.185518 27 6 0 3.130625 -0.074833 0.390468 28 6 0 4.316032 -0.746056 0.085010 29 6 0 4.277794 -2.039110 -0.436371 30 6 0 3.043168 -2.653617 -0.652348 31 6 0 1.861104 -1.980042 -0.345248 32 1 0 0.907597 -2.468308 -0.530073 33 1 0 2.998248 -3.658011 -1.065438 34 1 0 5.199792 -2.561793 -0.676088 35 1 0 5.270457 -0.253105 0.251118 36 1 0 3.176506 0.936438 0.782548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4267588 0.2790682 0.1792663 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.7961352872 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000228 0.000047 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730249953 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000083491 -0.000305932 0.000182286 2 6 -0.000303676 0.000072027 -0.000302844 3 6 0.000182472 -0.000081417 0.000145761 4 6 0.000215092 0.000039336 -0.000048471 5 6 -0.000218570 -0.000041121 -0.000004903 6 6 -0.000139963 0.000064287 0.000181626 7 6 0.000228824 -0.000051931 -0.000311771 8 6 0.000098392 0.000263919 0.000157737 9 6 0.000126582 0.000034953 -0.000075832 10 6 -0.000051317 0.000000610 0.000126155 11 6 -0.000065768 -0.000019589 0.000051201 12 6 -0.000048571 -0.000022408 -0.000065621 13 6 -0.000013459 -0.000036215 -0.000057923 14 6 0.000106633 -0.000025057 0.000030296 15 1 -0.000002720 0.000073140 -0.000055736 16 1 0.000019730 -0.000020265 -0.000057937 17 1 -0.000002168 -0.000070911 -0.000010858 18 1 -0.000055076 -0.000025367 0.000028228 19 1 -0.000031890 0.000035151 0.000021999 20 1 -0.000103014 -0.000002468 0.000015470 21 1 -0.000040990 -0.000023592 0.000005739 22 1 -0.000009532 0.000010592 0.000062208 23 1 0.000022331 -0.000011029 0.000060267 24 1 0.000045526 0.000022864 -0.000012356 25 1 0.000097088 0.000019318 -0.000035220 26 6 -0.000008694 0.000007778 0.000067832 27 6 -0.000008029 0.000013741 0.000107056 28 6 0.000060459 0.000050236 0.000007356 29 6 0.000062762 0.000028153 -0.000045445 30 6 -0.000034001 0.000006046 -0.000061098 31 6 -0.000103744 -0.000012687 -0.000042878 32 1 -0.000000132 -0.000076953 -0.000041694 33 1 -0.000022879 0.000014708 -0.000058120 34 1 -0.000001471 0.000069757 -0.000014958 35 1 0.000054064 0.000033345 0.000020099 36 1 0.000029196 -0.000033019 0.000032347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311771 RMS 0.000096341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267729 RMS 0.000054660 Search for a local minimum. Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.92D-06 DEPred=-2.87D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 1.4270D+00 1.4768D-01 Trust test= 1.36D+00 RLast= 4.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00664 0.01029 0.01620 0.01811 Eigenvalues --- 0.01916 0.01952 0.02568 0.02762 0.02767 Eigenvalues --- 0.02780 0.02814 0.02830 0.02833 0.02834 Eigenvalues --- 0.02843 0.02848 0.02855 0.02859 0.02860 Eigenvalues --- 0.02861 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02881 0.02883 0.02895 0.03022 0.03767 Eigenvalues --- 0.04175 0.05536 0.05632 0.07035 0.07854 Eigenvalues --- 0.09239 0.10983 0.15931 0.15976 0.15987 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16009 0.16045 Eigenvalues --- 0.16062 0.21215 0.21987 0.21996 0.22000 Eigenvalues --- 0.22000 0.22011 0.22422 0.22783 0.23466 Eigenvalues --- 0.23693 0.24615 0.24827 0.26537 0.28611 Eigenvalues --- 0.31413 0.31497 0.32064 0.32212 0.32301 Eigenvalues --- 0.33233 0.33239 0.33246 0.33247 0.33252 Eigenvalues --- 0.33260 0.33274 0.33405 0.33417 0.33439 Eigenvalues --- 0.33455 0.33571 0.33699 0.37032 0.47009 Eigenvalues --- 0.50365 0.50417 0.50654 0.50716 0.50970 Eigenvalues --- 0.53667 0.55324 0.55909 0.56223 0.56513 Eigenvalues --- 0.56643 0.56713 0.56746 0.56938 0.57372 Eigenvalues --- 0.57524 0.80855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-5.61740004D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71249 0.43646 -1.08058 -0.16847 0.08585 RFO-DIIS coefs: 0.01426 Iteration 1 RMS(Cart)= 0.01307499 RMS(Int)= 0.00006431 Iteration 2 RMS(Cart)= 0.00010764 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88603 -0.00014 0.00064 -0.00061 0.00002 2.88606 R2 3.02158 0.00000 0.00291 -0.00098 0.00193 3.02351 R3 2.07616 0.00003 -0.00089 0.00043 -0.00046 2.07570 R4 2.86647 0.00010 -0.00033 0.00029 -0.00004 2.86644 R5 2.62351 0.00026 -0.00087 0.00052 -0.00034 2.62316 R6 2.63286 -0.00008 0.00006 0.00003 0.00009 2.63295 R7 2.65314 0.00005 0.00033 0.00003 0.00036 2.65350 R8 2.05402 0.00005 -0.00028 0.00021 -0.00007 2.05395 R9 2.64709 0.00027 -0.00096 0.00058 -0.00038 2.64671 R10 2.05410 0.00006 -0.00039 0.00026 -0.00013 2.05397 R11 2.65326 0.00005 0.00035 0.00003 0.00038 2.65364 R12 2.05412 0.00006 -0.00038 0.00026 -0.00012 2.05399 R13 2.62323 0.00026 -0.00089 0.00054 -0.00035 2.62288 R14 2.05387 0.00004 -0.00028 0.00019 -0.00009 2.05378 R15 2.88888 -0.00009 0.00089 -0.00054 0.00035 2.88924 R16 2.86705 0.00010 -0.00003 0.00018 0.00015 2.86720 R17 2.07676 0.00004 -0.00078 0.00041 -0.00038 2.07639 R18 2.64796 0.00019 -0.00067 0.00044 -0.00022 2.64774 R19 2.65027 0.00010 0.00007 0.00013 0.00020 2.65047 R20 2.63667 0.00012 -0.00006 0.00020 0.00014 2.63681 R21 2.05195 0.00004 -0.00020 0.00011 -0.00009 2.05187 R22 2.63678 0.00014 -0.00049 0.00031 -0.00018 2.63660 R23 2.05406 0.00007 -0.00040 0.00028 -0.00013 2.05394 R24 2.63646 0.00012 -0.00005 0.00019 0.00014 2.63660 R25 2.05337 0.00006 -0.00038 0.00026 -0.00013 2.05325 R26 2.63724 0.00015 -0.00049 0.00032 -0.00017 2.63707 R27 2.05401 0.00006 -0.00040 0.00027 -0.00013 2.05388 R28 2.05355 0.00006 -0.00047 0.00029 -0.00018 2.05337 R29 2.64619 0.00013 -0.00069 0.00036 -0.00033 2.64586 R30 2.65168 0.00015 0.00009 0.00022 0.00031 2.65198 R31 2.63821 0.00015 0.00007 0.00022 0.00029 2.63849 R32 2.05147 0.00005 -0.00030 0.00017 -0.00013 2.05134 R33 2.63567 0.00013 -0.00057 0.00029 -0.00027 2.63539 R34 2.05409 0.00007 -0.00040 0.00028 -0.00012 2.05397 R35 2.63789 0.00015 0.00007 0.00021 0.00027 2.63816 R36 2.05341 0.00006 -0.00038 0.00026 -0.00012 2.05329 R37 2.63567 0.00013 -0.00064 0.00031 -0.00033 2.63534 R38 2.05404 0.00006 -0.00039 0.00027 -0.00012 2.05392 R39 2.05428 0.00006 -0.00030 0.00023 -0.00007 2.05421 A1 1.50378 -0.00001 -0.00043 0.00015 -0.00029 1.50349 A2 1.95676 0.00001 0.00205 -0.00048 0.00157 1.95833 A3 2.08397 0.00000 -0.00143 0.00034 -0.00108 2.08289 A4 1.92755 0.00007 -0.00018 0.00067 0.00049 1.92804 A5 2.04921 -0.00004 -0.00146 -0.00008 -0.00154 2.04767 A6 1.91155 -0.00002 0.00115 -0.00043 0.00072 1.91227 A7 2.51134 -0.00006 -0.00057 0.00006 -0.00051 2.51083 A8 1.63880 0.00003 0.00055 -0.00012 0.00042 1.63922 A9 2.13284 0.00003 0.00004 0.00005 0.00009 2.13293 A10 2.02823 -0.00003 0.00013 -0.00010 0.00003 2.02826 A11 2.15068 0.00000 -0.00031 0.00012 -0.00019 2.15049 A12 2.10421 0.00002 0.00016 -0.00001 0.00015 2.10436 A13 2.12205 -0.00000 -0.00016 0.00005 -0.00011 2.12195 A14 2.08336 0.00002 -0.00026 0.00011 -0.00014 2.08322 A15 2.07777 -0.00002 0.00041 -0.00016 0.00025 2.07802 A16 2.12262 0.00000 -0.00006 0.00005 -0.00001 2.12261 A17 2.07763 -0.00002 0.00040 -0.00016 0.00023 2.07787 A18 2.08293 0.00002 -0.00034 0.00012 -0.00022 2.08271 A19 2.02831 -0.00002 0.00017 -0.00010 0.00007 2.02838 A20 2.10272 0.00001 -0.00011 -0.00002 -0.00013 2.10260 A21 2.15211 0.00001 -0.00007 0.00013 0.00005 2.15216 A22 2.13221 0.00002 -0.00014 0.00005 -0.00008 2.13213 A23 1.63748 0.00000 0.00043 -0.00020 0.00022 1.63770 A24 2.51343 -0.00002 -0.00027 0.00015 -0.00012 2.51331 A25 1.50305 -0.00002 -0.00050 0.00017 -0.00033 1.50272 A26 2.05938 -0.00001 -0.00023 -0.00015 -0.00039 2.05899 A27 1.92393 0.00005 -0.00020 0.00044 0.00024 1.92417 A28 2.07798 -0.00001 -0.00243 0.00056 -0.00186 2.07612 A29 1.95884 0.00001 0.00263 -0.00065 0.00198 1.96082 A30 1.91009 -0.00002 0.00066 -0.00028 0.00038 1.91047 A31 2.10949 -0.00008 0.00004 -0.00010 -0.00007 2.10942 A32 2.11258 0.00008 0.00031 0.00000 0.00032 2.11290 A33 2.06064 -0.00000 -0.00037 0.00010 -0.00026 2.06038 A34 2.11287 0.00000 0.00019 -0.00004 0.00015 2.11302 A35 2.08735 -0.00000 0.00009 -0.00003 0.00006 2.08742 A36 2.08293 -0.00000 -0.00029 0.00007 -0.00021 2.08272 A37 2.09892 -0.00001 0.00012 -0.00006 0.00006 2.09898 A38 2.08797 0.00001 -0.00027 0.00009 -0.00018 2.08779 A39 2.09628 0.00000 0.00015 -0.00003 0.00012 2.09640 A40 2.08283 0.00001 -0.00018 0.00006 -0.00012 2.08271 A41 2.10025 -0.00000 0.00012 -0.00002 0.00009 2.10035 A42 2.10010 -0.00001 0.00006 -0.00004 0.00002 2.10012 A43 2.09825 0.00001 -0.00006 0.00005 -0.00001 2.09824 A44 2.09697 -0.00000 0.00001 -0.00001 0.00000 2.09697 A45 2.08795 -0.00001 0.00006 -0.00004 0.00001 2.08797 A46 2.11284 -0.00001 0.00029 -0.00011 0.00018 2.11303 A47 2.09047 0.00000 0.00011 -0.00005 0.00005 2.09052 A48 2.07985 0.00001 -0.00041 0.00017 -0.00024 2.07960 A49 2.11937 0.00002 0.00112 -0.00008 0.00104 2.12042 A50 2.10176 -0.00003 -0.00085 -0.00002 -0.00088 2.10088 A51 2.06179 0.00001 -0.00025 0.00010 -0.00014 2.06165 A52 2.11170 -0.00000 0.00004 -0.00004 0.00000 2.11171 A53 2.08737 -0.00001 0.00009 -0.00007 0.00001 2.08739 A54 2.08405 0.00001 -0.00014 0.00012 -0.00002 2.08403 A55 2.09931 -0.00000 0.00016 -0.00005 0.00011 2.09942 A56 2.08757 0.00000 -0.00033 0.00010 -0.00023 2.08734 A57 2.09629 -0.00000 0.00017 -0.00005 0.00012 2.09641 A58 2.08313 0.00001 -0.00016 0.00007 -0.00009 2.08304 A59 2.10036 -0.00001 0.00017 -0.00006 0.00012 2.10047 A60 2.09969 -0.00000 -0.00002 -0.00001 -0.00003 2.09966 A61 2.09778 -0.00000 -0.00009 0.00003 -0.00006 2.09772 A62 2.09686 -0.00000 0.00003 -0.00002 0.00000 2.09687 A63 2.08853 0.00000 0.00006 -0.00001 0.00006 2.08859 A64 2.11262 -0.00001 0.00028 -0.00011 0.00018 2.11280 A65 2.08874 -0.00001 -0.00008 -0.00003 -0.00011 2.08863 A66 2.08178 0.00002 -0.00021 0.00014 -0.00007 2.08170 D1 3.12614 0.00001 -0.00155 -0.00020 -0.00175 3.12439 D2 0.00891 0.00001 -0.00223 -0.00002 -0.00226 0.00665 D3 1.19720 -0.00006 -0.00134 -0.00095 -0.00229 1.19491 D4 -1.92003 -0.00006 -0.00203 -0.00077 -0.00280 -1.92283 D5 -1.07208 -0.00005 -0.00387 -0.00012 -0.00399 -1.07607 D6 2.09387 -0.00004 -0.00456 0.00006 -0.00450 2.08937 D7 -0.00812 -0.00001 0.00204 0.00002 0.00206 -0.00606 D8 -2.12025 0.00001 0.00520 -0.00069 0.00450 -2.11575 D9 1.95159 -0.00001 0.00465 -0.00057 0.00407 1.95566 D10 1.94991 -0.00001 0.00405 -0.00038 0.00367 1.95358 D11 -0.16222 0.00002 0.00721 -0.00109 0.00611 -0.15610 D12 -2.37356 0.00000 0.00666 -0.00097 0.00569 -2.36788 D13 -2.12516 0.00000 0.00427 -0.00044 0.00383 -2.12133 D14 2.04590 0.00003 0.00743 -0.00115 0.00627 2.05217 D15 -0.16545 0.00001 0.00688 -0.00103 0.00584 -0.15960 D16 0.53166 -0.00002 -0.01863 -0.00112 -0.01975 0.51191 D17 -2.63492 -0.00002 -0.01733 -0.00115 -0.01848 -2.65340 D18 2.30959 -0.00006 -0.02112 -0.00075 -0.02188 2.28771 D19 -0.85699 -0.00006 -0.01982 -0.00078 -0.02061 -0.87759 D20 -1.75769 -0.00001 -0.02154 -0.00028 -0.02182 -1.77950 D21 1.35892 -0.00001 -0.02024 -0.00031 -0.02055 1.33838 D22 -3.12421 0.00001 -0.00087 -0.00007 -0.00094 -3.12515 D23 0.00504 0.00001 -0.00219 0.00068 -0.00151 0.00352 D24 -0.01134 0.00000 -0.00006 -0.00028 -0.00035 -0.01169 D25 3.11790 0.00001 -0.00138 0.00046 -0.00092 3.11699 D26 3.14148 -0.00001 0.00075 0.00020 0.00095 -3.14076 D27 -0.00932 -0.00002 0.00233 0.00003 0.00236 -0.00696 D28 0.01685 -0.00000 0.00029 0.00032 0.00061 0.01746 D29 -3.13395 -0.00001 0.00187 0.00015 0.00202 -3.13193 D30 -0.00036 0.00000 -0.00036 0.00018 -0.00018 -0.00054 D31 3.14114 -0.00000 0.00005 0.00004 0.00009 3.14123 D32 -3.12996 -0.00000 0.00092 -0.00055 0.00038 -3.12958 D33 0.01154 -0.00001 0.00133 -0.00069 0.00064 0.01218 D34 0.00723 -0.00001 0.00059 -0.00012 0.00047 0.00770 D35 -3.13563 0.00000 0.00012 0.00002 0.00014 -3.13548 D36 -3.13426 -0.00000 0.00018 0.00003 0.00020 -3.13406 D37 0.00606 0.00001 -0.00029 0.00016 -0.00012 0.00594 D38 -0.00233 0.00001 -0.00035 0.00013 -0.00022 -0.00255 D39 -3.13423 -0.00000 0.00113 -0.00066 0.00047 -3.13376 D40 3.14053 -0.00000 0.00011 -0.00000 0.00011 3.14064 D41 0.00863 -0.00001 0.00159 -0.00079 0.00080 0.00943 D42 -0.00936 -0.00000 -0.00007 -0.00023 -0.00030 -0.00966 D43 -3.13532 0.00001 -0.00277 0.00007 -0.00270 -3.13802 D44 3.12224 0.00001 -0.00160 0.00058 -0.00102 3.12122 D45 -0.00372 0.00002 -0.00429 0.00088 -0.00341 -0.00714 D46 0.00890 0.00001 -0.00223 -0.00002 -0.00226 0.00665 D47 2.10388 -0.00001 -0.00340 0.00004 -0.00336 2.10052 D48 -1.91598 -0.00003 -0.00202 -0.00052 -0.00254 -1.91852 D49 3.13724 0.00000 0.00005 -0.00028 -0.00023 3.13701 D50 -1.05097 -0.00002 -0.00111 -0.00022 -0.00133 -1.05230 D51 1.21235 -0.00004 0.00027 -0.00077 -0.00050 1.21184 D52 2.46153 -0.00002 -0.00331 0.00123 -0.00208 2.45945 D53 -0.71376 -0.00002 -0.00386 0.00147 -0.00239 -0.71615 D54 0.68154 0.00002 -0.00089 0.00073 -0.00015 0.68139 D55 -2.49375 0.00002 -0.00143 0.00097 -0.00046 -2.49421 D56 -1.60366 0.00003 -0.00318 0.00146 -0.00172 -1.60538 D57 1.50423 0.00003 -0.00373 0.00170 -0.00203 1.50221 D58 3.10387 0.00001 -0.00009 -0.00006 -0.00015 3.10372 D59 -0.04551 0.00002 -0.00094 0.00050 -0.00044 -0.04596 D60 -0.00500 0.00001 0.00043 -0.00029 0.00014 -0.00486 D61 3.12880 0.00002 -0.00042 0.00027 -0.00015 3.12865 D62 -3.10391 -0.00001 0.00039 -0.00013 0.00025 -3.10365 D63 0.04606 -0.00003 0.00195 -0.00096 0.00099 0.04705 D64 0.00490 -0.00001 -0.00014 0.00010 -0.00004 0.00486 D65 -3.12831 -0.00004 0.00142 -0.00073 0.00069 -3.12762 D66 0.00195 0.00000 -0.00059 0.00040 -0.00019 0.00176 D67 3.13860 0.00000 -0.00059 0.00027 -0.00031 3.13829 D68 -3.13187 -0.00001 0.00026 -0.00016 0.00010 -3.13177 D69 0.00478 -0.00001 0.00026 -0.00029 -0.00002 0.00475 D70 0.00132 -0.00001 0.00045 -0.00030 0.00015 0.00147 D71 3.13958 -0.00002 0.00157 -0.00091 0.00066 3.14023 D72 -3.13530 -0.00001 0.00045 -0.00017 0.00027 -3.13503 D73 0.00295 -0.00002 0.00156 -0.00079 0.00078 0.00373 D74 -0.00142 0.00001 -0.00016 0.00011 -0.00005 -0.00147 D75 3.13518 0.00001 0.00010 -0.00001 0.00009 3.13527 D76 -3.13967 0.00002 -0.00128 0.00072 -0.00056 -3.14023 D77 -0.00307 0.00002 -0.00102 0.00060 -0.00042 -0.00349 D78 -0.00176 0.00000 0.00001 -0.00001 0.00000 -0.00175 D79 3.13151 0.00003 -0.00154 0.00081 -0.00073 3.13078 D80 -3.13839 0.00000 -0.00025 0.00011 -0.00014 -3.13852 D81 -0.00512 0.00003 -0.00180 0.00093 -0.00087 -0.00599 D82 3.10904 0.00001 0.00141 -0.00027 0.00114 3.11018 D83 -0.04429 0.00001 0.00064 0.00009 0.00073 -0.04356 D84 -0.00812 0.00001 0.00014 -0.00024 -0.00009 -0.00821 D85 3.12173 0.00001 -0.00063 0.00012 -0.00050 3.12123 D86 -3.10990 -0.00001 -0.00120 0.00011 -0.00109 -3.11099 D87 0.04191 -0.00003 0.00049 -0.00073 -0.00024 0.04168 D88 0.00752 -0.00001 0.00008 0.00008 0.00016 0.00767 D89 -3.12385 -0.00003 0.00177 -0.00076 0.00101 -3.12284 D90 0.00320 0.00000 -0.00039 0.00031 -0.00008 0.00312 D91 3.13938 -0.00000 -0.00032 0.00017 -0.00015 3.13923 D92 -3.12668 -0.00001 0.00038 -0.00005 0.00033 -3.12635 D93 0.00951 -0.00001 0.00044 -0.00019 0.00026 0.00977 D94 0.00254 -0.00001 0.00041 -0.00022 0.00019 0.00273 D95 3.13973 -0.00002 0.00143 -0.00081 0.00063 3.14035 D96 -3.13362 -0.00001 0.00034 -0.00008 0.00027 -3.13336 D97 0.00357 -0.00001 0.00137 -0.00067 0.00070 0.00427 D98 -0.00314 0.00001 -0.00019 0.00006 -0.00013 -0.00327 D99 3.13321 0.00001 -0.00013 0.00007 -0.00006 3.13315 D100 -3.14033 0.00002 -0.00122 0.00065 -0.00056 -3.14089 D101 -0.00398 0.00002 -0.00116 0.00066 -0.00050 -0.00448 D102 -0.00197 0.00000 -0.00005 0.00001 -0.00005 -0.00202 D103 3.12943 0.00003 -0.00173 0.00084 -0.00089 3.12854 D104 -3.13835 -0.00000 -0.00011 0.00000 -0.00011 -3.13846 D105 -0.00694 0.00002 -0.00179 0.00084 -0.00096 -0.00790 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.052066 0.001800 NO RMS Displacement 0.013077 0.001200 NO Predicted change in Energy=-2.504644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012775 0.043674 0.069847 2 6 0 0.042939 0.037067 1.596051 3 6 0 0.900536 0.080438 2.686702 4 6 0 0.297204 0.016011 3.953013 5 6 0 -1.092014 -0.085507 4.099241 6 6 0 -1.947516 -0.136928 2.986864 7 6 0 -1.337954 -0.078299 1.741292 8 6 0 -1.599537 -0.078220 0.234917 9 6 0 -2.290206 -1.275574 -0.390692 10 6 0 -3.343160 -1.923435 0.268635 11 6 0 -4.010913 -2.996726 -0.322232 12 6 0 -3.636184 -3.446849 -1.588578 13 6 0 -2.586893 -2.814201 -2.255964 14 6 0 -1.921757 -1.741147 -1.661396 15 1 0 -1.100387 -1.267717 -2.192346 16 1 0 -2.280126 -3.157704 -3.240432 17 1 0 -4.154445 -4.283303 -2.049339 18 1 0 -4.822520 -3.484134 0.211688 19 1 0 -3.641221 -1.591479 1.258549 20 1 0 -2.089145 0.845200 -0.104036 21 1 0 -3.023526 -0.208403 3.121992 22 1 0 -1.515882 -0.126816 5.099261 23 1 0 0.920970 0.045602 4.842631 24 1 0 1.981208 0.147814 2.592026 25 1 0 0.400049 -0.876847 -0.364582 26 6 0 0.518088 1.245570 -0.688092 27 6 0 1.552160 2.036651 -0.173072 28 6 0 2.058179 3.118486 -0.896282 29 6 0 1.535209 3.432487 -2.150391 30 6 0 0.499132 2.656677 -2.673490 31 6 0 -0.003140 1.576544 -1.948340 32 1 0 -0.818285 0.989983 -2.364445 33 1 0 0.076643 2.894669 -3.646213 34 1 0 1.927476 4.274858 -2.713543 35 1 0 2.859733 3.718808 -0.473783 36 1 0 1.960095 1.813728 0.807871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527235 0.000000 3 C 2.771898 1.388119 0.000000 4 C 3.895617 2.370731 1.404173 0.000000 5 C 4.173423 2.751201 2.448072 1.400577 0.000000 6 C 3.504972 2.434450 2.872062 2.448591 1.404247 7 C 2.136517 1.393295 2.435126 2.752153 2.370752 8 C 1.599975 2.136282 3.505251 4.175014 3.897517 9 C 2.671928 3.333727 4.635726 5.218300 4.797022 10 C 3.873048 4.131739 5.279347 5.530673 4.808241 11 C 5.038141 5.414556 6.530310 6.776000 6.045212 12 C 5.297472 5.984603 7.162513 7.627068 7.079739 13 C 4.494767 5.466604 6.706045 7.408070 7.075949 14 C 3.134805 4.199170 5.494494 6.287526 6.050996 15 H 2.831989 4.166725 5.443007 6.431691 6.401699 16 H 5.132997 6.244579 7.465461 8.274102 8.044925 17 H 6.353511 7.040773 8.186889 8.621456 8.050156 18 H 5.966506 6.163441 7.182286 7.242935 6.370275 19 H 4.153596 4.042166 5.046036 5.035410 4.103162 20 H 2.232485 2.844144 4.160682 4.779316 4.419053 21 H 4.294619 3.433942 3.958682 3.430481 2.168146 22 H 5.251991 3.837872 3.420887 2.149782 1.086927 23 H 4.863265 3.363227 2.156307 1.086913 2.149866 24 H 3.216862 2.181999 1.086902 2.169223 3.430865 25 H 1.098413 2.192452 3.236853 4.410147 4.772650 26 C 1.516853 2.627462 3.590687 4.806294 5.223290 27 C 2.545582 3.066901 3.525577 4.762612 5.454161 28 C 3.831022 4.446129 4.838146 6.020137 6.718969 29 C 4.337022 5.271771 5.919165 7.103274 7.637832 30 C 3.823053 5.029856 5.960687 7.136135 7.478048 31 C 2.534337 3.864559 4.953643 6.111582 6.365634 32 H 2.733153 4.163566 5.412551 6.488699 6.558265 33 H 4.684578 5.970624 6.978861 8.129179 8.380887 34 H 5.423537 6.331110 6.914507 8.077037 8.633894 35 H 4.696110 5.076786 5.202389 6.314569 7.141545 36 H 2.751361 2.730063 2.767123 3.986090 4.873970 6 7 8 9 10 6 C 0.000000 7 C 1.387967 0.000000 8 C 2.774482 1.528918 0.000000 9 C 3.580759 2.624043 1.517256 0.000000 10 C 3.539520 3.097433 2.538932 1.401125 0.000000 11 C 4.835925 4.463188 3.826595 2.434725 1.395339 12 C 5.894221 5.264695 4.338286 2.821528 2.419895 13 C 5.921472 5.002305 3.829484 2.436110 2.781906 14 C 4.917368 3.831993 2.542666 1.402569 2.403879 15 H 5.368475 4.116388 2.748755 2.159094 3.393586 16 H 6.929282 5.931947 4.693024 3.415192 3.868723 17 H 6.886676 6.323255 5.424767 3.908060 3.405901 18 H 5.212585 5.107014 4.689180 3.413681 2.151169 19 H 2.823372 2.797819 2.739754 2.155234 1.085801 20 H 3.246275 2.195990 1.098777 2.149483 3.062153 21 H 1.086814 2.182753 3.221784 3.743736 3.344420 22 H 2.156069 3.363030 4.865307 5.662050 5.468248 23 H 3.421315 3.838801 5.253505 6.280512 6.556016 24 H 3.958769 3.433907 4.292877 5.400706 6.167424 25 H 4.158212 2.844826 2.235072 2.719767 3.938010 26 C 4.636357 3.331581 2.662461 3.785648 5.085977 27 C 5.192049 4.060858 3.817372 5.077595 6.312016 28 C 6.459268 5.358167 4.987728 6.202567 7.480138 29 C 7.159712 5.977113 5.276494 6.316341 7.637805 30 C 6.769780 5.508655 4.510310 5.334245 6.663088 31 C 5.574300 4.258359 3.170700 3.973854 5.321708 32 H 5.584049 4.274150 2.916864 3.345892 4.668630 33 H 7.568719 6.313860 5.168251 5.795801 7.087681 34 H 8.183768 7.032678 6.331076 7.347909 8.665554 35 H 7.067703 6.078253 5.899556 7.174442 8.417956 36 H 4.880829 3.915121 4.071698 5.389378 6.510121 11 12 13 14 15 11 C 0.000000 12 C 1.395229 0.000000 13 C 2.408416 1.395227 0.000000 14 C 2.781081 2.419500 1.395479 0.000000 15 H 3.867553 3.397561 2.146010 1.086597 0.000000 16 H 3.396680 2.156646 1.086867 2.151376 2.462179 17 H 2.158421 1.086531 2.158280 3.405577 4.294355 18 H 1.086896 2.156326 3.396490 3.867929 4.954408 19 H 2.147151 3.398316 3.867616 3.391907 4.297596 20 H 4.301302 4.797799 4.274314 3.023670 3.130989 21 H 4.540083 5.749117 5.991931 5.142372 5.750025 22 H 6.622247 7.761797 7.903697 6.962563 7.392011 23 H 7.762412 8.621213 8.418647 7.319558 7.436503 24 H 7.367941 7.871096 7.289999 6.073954 5.864313 25 H 4.894105 4.939053 4.031437 2.796341 2.396833 26 C 6.216332 6.331481 5.346108 3.977517 3.346468 27 C 7.503660 7.680582 6.708276 5.343685 4.693860 28 C 8.634769 8.718295 7.656514 6.327822 5.558336 29 C 8.685414 8.624627 7.484916 6.241491 5.388881 30 C 7.604596 7.451906 6.295108 5.121122 4.265070 31 C 6.294543 6.209905 5.103827 3.843241 3.058318 32 H 5.500669 5.313003 4.196612 3.028365 2.281755 33 H 7.903512 7.631107 6.451233 5.424379 4.563396 34 H 9.688074 9.583560 8.416868 7.219136 6.337171 35 H 9.608702 9.735828 8.690345 7.354195 6.595562 36 H 7.750519 8.045805 7.174950 5.814051 5.278556 16 17 18 19 20 16 H 0.000000 17 H 2.489728 0.000000 18 H 4.299705 2.489425 0.000000 19 H 4.954440 4.295513 2.464452 0.000000 20 H 5.088880 5.860990 5.129733 3.194212 0.000000 21 H 7.052054 6.680303 4.736735 2.401430 3.520000 22 H 8.906225 8.679912 6.789242 4.627459 5.324261 23 H 9.265209 9.591585 8.178774 6.028206 5.845482 24 H 7.943739 8.878249 8.071417 6.034486 4.931823 25 H 4.544905 5.931759 5.865599 4.413288 3.037995 26 C 5.808035 7.365731 7.190397 5.397973 2.701681 27 C 7.146779 8.719377 8.441780 6.494927 3.831895 28 C 7.981635 9.732046 9.600324 7.701314 4.795391 29 C 7.692567 9.587272 9.687093 7.978504 4.900771 30 C 6.469369 8.379061 8.622864 7.116901 4.072188 31 C 5.409924 7.182015 7.314548 5.792767 2.878843 32 H 4.484154 6.247943 6.533612 5.268681 2.597209 33 H 6.507706 8.483831 8.920444 7.616083 4.630116 34 H 8.557132 10.520126 10.692118 9.011205 5.891122 35 H 9.019918 10.757084 10.553163 8.571029 5.734608 36 H 7.686571 9.095330 8.627088 6.570639 4.262155 21 22 23 24 25 21 H 0.000000 22 H 2.487819 0.000000 23 H 4.310936 2.456386 0.000000 24 H 5.045307 4.311762 2.489934 0.000000 25 H 4.931924 5.838400 5.313881 3.505927 0.000000 26 C 5.401278 6.286011 5.673723 3.755658 2.150174 27 C 6.069152 6.472323 5.433226 3.376026 3.138871 28 C 7.282749 7.697561 6.608402 4.582479 4.358302 29 C 7.863597 8.633380 7.794269 5.786062 4.800840 30 C 7.362432 8.498457 7.967919 6.018023 4.222164 31 C 6.165795 7.406653 7.022467 5.156921 2.947877 32 H 6.033258 7.578971 7.473875 5.754391 2.994803 33 H 8.065277 9.388761 8.993916 7.077302 5.009793 34 H 8.869358 9.605798 8.717535 6.721937 5.864360 35 H 7.935069 8.061864 6.746517 4.787796 5.213638 36 H 5.854968 5.853560 4.526073 2.441091 3.323791 26 27 28 29 30 26 C 0.000000 27 C 1.400128 0.000000 28 C 2.433729 1.396229 0.000000 29 C 2.820542 2.420421 1.394591 0.000000 30 C 2.435854 2.783054 2.408810 1.396055 0.000000 31 C 1.403370 2.404627 2.780907 2.419063 1.394563 32 H 2.159022 3.393618 3.867826 3.398614 2.146850 33 H 3.415388 3.869891 3.396866 2.157347 1.086888 34 H 3.907097 3.406527 2.157942 1.086555 2.158769 35 H 3.412643 2.151703 1.086913 2.155773 3.396950 36 H 2.154088 1.085520 2.148523 3.398856 3.868443 31 32 33 34 35 31 C 0.000000 32 H 1.087042 0.000000 33 H 2.150951 2.464073 0.000000 34 H 3.404954 4.295519 2.490056 0.000000 35 H 3.867771 4.954686 4.299896 2.488939 0.000000 36 H 3.392233 4.296690 4.955269 4.296345 2.466032 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592469 0.018570 0.555646 2 6 0 0.521132 1.542596 0.487072 3 6 0 1.056052 2.714295 1.004621 4 6 0 0.516213 3.913193 0.511752 5 6 0 -0.503645 3.918354 -0.448185 6 6 0 -1.041600 2.725255 -0.957133 7 6 0 -0.503251 1.547620 -0.457324 8 6 0 -0.576650 0.022525 -0.536628 9 6 0 -1.880642 -0.669288 -0.185821 10 6 0 -3.111412 -0.119511 -0.568052 11 6 0 -4.310989 -0.774484 -0.286988 12 6 0 -4.303928 -1.996353 0.386548 13 6 0 -3.086277 -2.554513 0.776990 14 6 0 -1.888889 -1.896123 0.493892 15 1 0 -0.951200 -2.341521 0.814909 16 1 0 -3.065657 -3.502846 1.307573 17 1 0 -5.237340 -2.506857 0.607182 18 1 0 -5.252601 -0.325140 -0.591617 19 1 0 -3.135046 0.835122 -1.084851 20 1 0 -0.203156 -0.364444 -1.494786 21 1 0 -1.827745 2.751006 -1.707119 22 1 0 -0.887514 4.870448 -0.805357 23 1 0 0.897279 4.861268 0.882323 24 1 0 1.839561 2.729260 1.757779 25 1 0 0.222111 -0.371644 1.513288 26 6 0 1.886490 -0.682232 0.187911 27 6 0 3.130008 -0.065621 0.371801 28 6 0 4.316530 -0.734345 0.064505 29 6 0 4.281155 -2.034969 -0.437500 30 6 0 3.048083 -2.659824 -0.632587 31 6 0 1.865205 -1.988793 -0.323843 32 1 0 0.912919 -2.484940 -0.493104 33 1 0 3.005207 -3.670327 -1.030547 34 1 0 5.203868 -2.555870 -0.678051 35 1 0 5.269364 -0.233214 0.214023 36 1 0 3.173624 0.951584 0.748290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4275023 0.2788397 0.1792552 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.8579590692 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000112 0.000285 0.000059 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730253043 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000377940 -0.000202885 0.000382547 2 6 -0.000399118 0.000031878 -0.000506377 3 6 0.000192825 -0.000127307 0.000330041 4 6 0.000350255 0.000060052 -0.000190385 5 6 -0.000381572 -0.000061120 -0.000114678 6 6 -0.000110840 0.000122422 0.000369668 7 6 0.000279391 -0.000016387 -0.000514653 8 6 0.000398602 0.000124928 0.000286429 9 6 0.000153718 0.000069209 -0.000238946 10 6 -0.000105154 -0.000076334 0.000150948 11 6 -0.000032480 0.000034019 0.000086344 12 6 -0.000010417 0.000042164 -0.000110757 13 6 -0.000082936 -0.000063937 -0.000013388 14 6 0.000118810 -0.000016664 0.000127708 15 1 0.000023072 0.000107095 -0.000080984 16 1 0.000035876 -0.000038790 -0.000097316 17 1 -0.000006662 -0.000121461 -0.000018638 18 1 -0.000098576 -0.000044561 0.000037070 19 1 -0.000037378 0.000047831 0.000036842 20 1 -0.000157291 0.000086355 0.000024573 21 1 -0.000071309 -0.000061222 0.000009434 22 1 -0.000012787 0.000020756 0.000109975 23 1 0.000036281 -0.000019513 0.000106513 24 1 0.000078450 0.000054280 -0.000016027 25 1 0.000155869 -0.000059436 -0.000059276 26 6 -0.000006483 -0.000009302 -0.000055199 27 6 0.000012690 0.000078416 0.000105188 28 6 0.000034026 0.000006146 0.000037176 29 6 0.000036492 -0.000039435 -0.000069561 30 6 0.000018936 0.000035011 -0.000024275 31 6 -0.000109760 -0.000016720 0.000016053 32 1 -0.000014277 -0.000107163 -0.000061162 33 1 -0.000039912 0.000027587 -0.000098628 34 1 0.000000542 0.000118226 -0.000027481 35 1 0.000094390 0.000059104 0.000023489 36 1 0.000034665 -0.000043242 0.000057734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514653 RMS 0.000151179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386091 RMS 0.000075068 Search for a local minimum. Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.09D-06 DEPred=-2.50D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 1.4270D+00 1.6206D-01 Trust test= 1.23D+00 RLast= 5.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00645 0.01000 0.01621 0.01791 Eigenvalues --- 0.01915 0.01960 0.02537 0.02763 0.02767 Eigenvalues --- 0.02781 0.02814 0.02830 0.02833 0.02834 Eigenvalues --- 0.02842 0.02848 0.02854 0.02859 0.02860 Eigenvalues --- 0.02862 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02881 0.02884 0.02895 0.03063 0.03767 Eigenvalues --- 0.04239 0.05553 0.05748 0.07032 0.07914 Eigenvalues --- 0.09143 0.10979 0.15931 0.15980 0.15988 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16070 Eigenvalues --- 0.16078 0.21202 0.21991 0.21997 0.22000 Eigenvalues --- 0.22000 0.22008 0.22522 0.23256 0.23465 Eigenvalues --- 0.23737 0.24635 0.24822 0.26667 0.28611 Eigenvalues --- 0.31416 0.31558 0.32065 0.32201 0.32546 Eigenvalues --- 0.33233 0.33239 0.33246 0.33248 0.33252 Eigenvalues --- 0.33260 0.33275 0.33405 0.33417 0.33438 Eigenvalues --- 0.33475 0.33570 0.33709 0.38937 0.46961 Eigenvalues --- 0.50365 0.50439 0.50654 0.50739 0.50969 Eigenvalues --- 0.53698 0.55853 0.55890 0.56500 0.56518 Eigenvalues --- 0.56688 0.56713 0.56758 0.57086 0.57249 Eigenvalues --- 0.57524 0.83852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-6.58766595D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.69785 0.11622 -0.56773 -0.46642 0.22008 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01893136 RMS(Int)= 0.00013362 Iteration 2 RMS(Cart)= 0.00022369 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88606 -0.00024 0.00018 -0.00051 -0.00033 2.88573 R2 3.02351 -0.00017 0.00316 -0.00091 0.00225 3.02576 R3 2.07570 0.00013 -0.00079 0.00034 -0.00045 2.07525 R4 2.86644 0.00016 -0.00002 0.00024 0.00022 2.86666 R5 2.62316 0.00038 -0.00064 0.00052 -0.00012 2.62304 R6 2.63295 -0.00013 0.00010 -0.00021 -0.00011 2.63284 R7 2.65350 -0.00004 0.00052 -0.00014 0.00038 2.65388 R8 2.05395 0.00008 -0.00011 0.00012 0.00001 2.05395 R9 2.64671 0.00038 -0.00071 0.00058 -0.00013 2.64658 R10 2.05397 0.00011 -0.00018 0.00015 -0.00003 2.05394 R11 2.65364 -0.00004 0.00055 -0.00014 0.00041 2.65405 R12 2.05399 0.00011 -0.00018 0.00015 -0.00003 2.05397 R13 2.62288 0.00039 -0.00065 0.00053 -0.00013 2.62275 R14 2.05378 0.00008 -0.00014 0.00012 -0.00002 2.05376 R15 2.88924 -0.00018 0.00064 -0.00042 0.00022 2.88945 R16 2.86720 0.00012 0.00029 0.00012 0.00041 2.86761 R17 2.07639 0.00014 -0.00068 0.00036 -0.00032 2.07606 R18 2.64774 0.00027 -0.00042 0.00036 -0.00007 2.64767 R19 2.65047 0.00005 0.00027 -0.00001 0.00027 2.65074 R20 2.63681 0.00010 0.00016 0.00008 0.00024 2.63705 R21 2.05187 0.00006 -0.00017 0.00015 -0.00002 2.05184 R22 2.63660 0.00018 -0.00035 0.00026 -0.00009 2.63651 R23 2.05394 0.00011 -0.00017 0.00014 -0.00002 2.05391 R24 2.63660 0.00009 0.00017 0.00006 0.00023 2.63683 R25 2.05325 0.00010 -0.00017 0.00014 -0.00003 2.05321 R26 2.63707 0.00019 -0.00032 0.00025 -0.00007 2.63700 R27 2.05388 0.00011 -0.00018 0.00015 -0.00003 2.05385 R28 2.05337 0.00010 -0.00023 0.00011 -0.00012 2.05325 R29 2.64586 0.00018 -0.00055 0.00026 -0.00030 2.64556 R30 2.65198 0.00013 0.00040 0.00009 0.00049 2.65247 R31 2.63849 0.00013 0.00036 0.00011 0.00047 2.63896 R32 2.05134 0.00007 -0.00022 0.00015 -0.00006 2.05127 R33 2.63539 0.00015 -0.00047 0.00022 -0.00024 2.63515 R34 2.05397 0.00011 -0.00016 0.00014 -0.00002 2.05395 R35 2.63816 0.00012 0.00034 0.00010 0.00044 2.63860 R36 2.05329 0.00011 -0.00017 0.00015 -0.00003 2.05327 R37 2.63534 0.00016 -0.00053 0.00023 -0.00031 2.63504 R38 2.05392 0.00011 -0.00017 0.00015 -0.00002 2.05390 R39 2.05421 0.00009 -0.00008 0.00010 0.00002 2.05423 A1 1.50349 0.00000 -0.00047 0.00010 -0.00038 1.50312 A2 1.95833 -0.00000 0.00197 0.00010 0.00207 1.96039 A3 2.08289 0.00001 -0.00136 -0.00023 -0.00160 2.08129 A4 1.92804 0.00008 0.00063 0.00079 0.00142 1.92946 A5 2.04767 -0.00004 -0.00228 -0.00006 -0.00235 2.04532 A6 1.91227 -0.00003 0.00124 -0.00047 0.00077 1.91304 A7 2.51083 -0.00005 -0.00077 -0.00003 -0.00080 2.51003 A8 1.63922 0.00002 0.00067 -0.00007 0.00060 1.63982 A9 2.13293 0.00003 0.00012 0.00008 0.00020 2.13314 A10 2.02826 -0.00004 0.00008 -0.00014 -0.00007 2.02819 A11 2.15049 0.00001 -0.00027 0.00002 -0.00025 2.15024 A12 2.10436 0.00003 0.00019 0.00013 0.00032 2.10468 A13 2.12195 0.00001 -0.00017 0.00006 -0.00011 2.12183 A14 2.08322 0.00003 -0.00025 0.00018 -0.00007 2.08315 A15 2.07802 -0.00004 0.00042 -0.00024 0.00018 2.07820 A16 2.12261 0.00001 -0.00004 0.00007 0.00003 2.12264 A17 2.07787 -0.00004 0.00039 -0.00024 0.00016 2.07802 A18 2.08271 0.00003 -0.00036 0.00017 -0.00019 2.08252 A19 2.02838 -0.00003 0.00013 -0.00015 -0.00002 2.02836 A20 2.10260 0.00002 -0.00021 0.00013 -0.00008 2.10251 A21 2.15216 0.00002 0.00007 0.00003 0.00009 2.15226 A22 2.13213 0.00002 -0.00014 0.00008 -0.00006 2.13207 A23 1.63770 -0.00002 0.00041 -0.00016 0.00024 1.63794 A24 2.51331 0.00000 -0.00024 0.00007 -0.00017 2.51315 A25 1.50272 -0.00000 -0.00054 0.00012 -0.00043 1.50229 A26 2.05899 -0.00002 -0.00068 0.00011 -0.00058 2.05841 A27 1.92417 0.00005 0.00031 0.00051 0.00083 1.92499 A28 2.07612 0.00001 -0.00248 -0.00013 -0.00261 2.07351 A29 1.96082 -0.00001 0.00264 -0.00015 0.00249 1.96331 A30 1.91047 -0.00002 0.00070 -0.00031 0.00039 1.91086 A31 2.10942 -0.00008 0.00004 -0.00036 -0.00033 2.10910 A32 2.11290 0.00007 0.00039 0.00024 0.00063 2.11353 A33 2.06038 0.00001 -0.00044 0.00013 -0.00031 2.06007 A34 2.11302 -0.00001 0.00025 -0.00006 0.00020 2.11321 A35 2.08742 -0.00000 0.00013 -0.00008 0.00006 2.08747 A36 2.08272 0.00001 -0.00039 0.00014 -0.00025 2.08247 A37 2.09898 -0.00002 0.00010 -0.00007 0.00003 2.09901 A38 2.08779 0.00002 -0.00028 0.00011 -0.00017 2.08762 A39 2.09640 -0.00000 0.00019 -0.00004 0.00014 2.09654 A40 2.08271 0.00002 -0.00019 0.00007 -0.00012 2.08259 A41 2.10035 -0.00001 0.00014 -0.00002 0.00012 2.10046 A42 2.10012 -0.00001 0.00005 -0.00005 0.00001 2.10013 A43 2.09824 0.00002 -0.00003 0.00004 0.00001 2.09825 A44 2.09697 -0.00001 0.00000 -0.00001 -0.00001 2.09696 A45 2.08797 -0.00001 0.00003 -0.00003 0.00000 2.08797 A46 2.11303 -0.00002 0.00032 -0.00012 0.00020 2.11323 A47 2.09052 -0.00000 0.00005 0.00002 0.00008 2.09060 A48 2.07960 0.00002 -0.00038 0.00010 -0.00028 2.07932 A49 2.12042 0.00001 0.00157 -0.00019 0.00138 2.12180 A50 2.10088 -0.00003 -0.00126 0.00005 -0.00121 2.09967 A51 2.06165 0.00002 -0.00028 0.00014 -0.00014 2.06151 A52 2.11171 -0.00001 0.00004 -0.00006 -0.00001 2.11169 A53 2.08739 -0.00001 0.00007 -0.00010 -0.00003 2.08736 A54 2.08403 0.00002 -0.00012 0.00016 0.00004 2.08407 A55 2.09942 -0.00001 0.00017 -0.00006 0.00012 2.09954 A56 2.08734 0.00002 -0.00036 0.00012 -0.00024 2.08710 A57 2.09641 -0.00001 0.00019 -0.00006 0.00012 2.09654 A58 2.08304 0.00002 -0.00015 0.00008 -0.00008 2.08296 A59 2.10047 -0.00001 0.00018 -0.00006 0.00012 2.10060 A60 2.09966 -0.00001 -0.00003 -0.00002 -0.00005 2.09962 A61 2.09772 0.00000 -0.00010 0.00002 -0.00008 2.09764 A62 2.09687 -0.00001 0.00001 -0.00002 -0.00001 2.09686 A63 2.08859 0.00000 0.00009 -0.00000 0.00009 2.08867 A64 2.11280 -0.00002 0.00032 -0.00013 0.00019 2.11299 A65 2.08863 -0.00000 -0.00019 0.00002 -0.00016 2.08847 A66 2.08170 0.00002 -0.00014 0.00011 -0.00003 2.08167 D1 3.12439 0.00001 -0.00294 0.00019 -0.00276 3.12163 D2 0.00665 0.00001 -0.00412 0.00101 -0.00311 0.00354 D3 1.19491 -0.00007 -0.00360 -0.00071 -0.00431 1.19060 D4 -1.92283 -0.00008 -0.00478 0.00011 -0.00467 -1.92749 D5 -1.07607 -0.00003 -0.00624 0.00012 -0.00611 -1.08219 D6 2.08937 -0.00004 -0.00742 0.00094 -0.00647 2.08290 D7 -0.00606 -0.00001 0.00376 -0.00092 0.00284 -0.00322 D8 -2.11575 -0.00001 0.00711 -0.00087 0.00624 -2.10951 D9 1.95566 -0.00002 0.00641 -0.00100 0.00541 1.96107 D10 1.95358 -0.00000 0.00574 -0.00071 0.00503 1.95861 D11 -0.15610 -0.00001 0.00909 -0.00066 0.00843 -0.14767 D12 -2.36788 -0.00001 0.00839 -0.00079 0.00759 -2.36028 D13 -2.12133 -0.00001 0.00613 -0.00070 0.00543 -2.11590 D14 2.05217 -0.00002 0.00949 -0.00065 0.00883 2.06100 D15 -0.15960 -0.00002 0.00878 -0.00078 0.00800 -0.15161 D16 0.51191 -0.00004 -0.02736 -0.00114 -0.02850 0.48341 D17 -2.65340 -0.00003 -0.02585 -0.00083 -0.02668 -2.68007 D18 2.28771 -0.00005 -0.03042 -0.00119 -0.03162 2.25610 D19 -0.87759 -0.00005 -0.02891 -0.00088 -0.02979 -0.90738 D20 -1.77950 -0.00001 -0.03031 -0.00057 -0.03088 -1.81038 D21 1.33838 -0.00001 -0.02879 -0.00026 -0.02906 1.30932 D22 -3.12515 -0.00000 -0.00209 0.00082 -0.00128 -3.12643 D23 0.00352 0.00002 -0.00274 0.00128 -0.00146 0.00206 D24 -0.01169 0.00000 -0.00070 -0.00015 -0.00086 -0.01255 D25 3.11699 0.00002 -0.00135 0.00031 -0.00104 3.11594 D26 -3.14076 -0.00000 0.00197 -0.00040 0.00158 -3.13918 D27 -0.00696 -0.00001 0.00430 -0.00105 0.00326 -0.00371 D28 0.01746 -0.00000 0.00117 0.00018 0.00135 0.01881 D29 -3.13193 -0.00001 0.00350 -0.00048 0.00303 -3.12890 D30 -0.00054 0.00000 -0.00020 0.00008 -0.00011 -0.00065 D31 3.14123 -0.00000 0.00032 -0.00018 0.00014 3.14137 D32 -3.12958 -0.00002 0.00044 -0.00036 0.00007 -3.12951 D33 0.01218 -0.00002 0.00096 -0.00063 0.00033 0.01251 D34 0.00770 -0.00001 0.00068 -0.00004 0.00064 0.00835 D35 -3.13548 0.00000 0.00008 0.00022 0.00030 -3.13519 D36 -3.13406 -0.00000 0.00016 0.00022 0.00039 -3.13367 D37 0.00594 0.00001 -0.00044 0.00048 0.00004 0.00598 D38 -0.00255 0.00001 -0.00025 0.00005 -0.00020 -0.00275 D39 -3.13376 -0.00002 0.00062 -0.00051 0.00011 -3.13365 D40 3.14064 -0.00000 0.00036 -0.00021 0.00015 3.14079 D41 0.00943 -0.00003 0.00122 -0.00076 0.00046 0.00989 D42 -0.00966 0.00000 -0.00065 -0.00012 -0.00077 -0.01043 D43 -3.13802 0.00001 -0.00462 0.00100 -0.00362 3.14154 D44 3.12122 0.00002 -0.00155 0.00046 -0.00109 3.12014 D45 -0.00714 0.00003 -0.00552 0.00157 -0.00394 -0.01108 D46 0.00665 0.00001 -0.00412 0.00101 -0.00311 0.00353 D47 2.10052 -0.00001 -0.00585 0.00118 -0.00466 2.09586 D48 -1.91852 -0.00005 -0.00445 0.00042 -0.00403 -1.92255 D49 3.13701 0.00000 -0.00075 0.00006 -0.00069 3.13632 D50 -1.05230 -0.00002 -0.00248 0.00023 -0.00224 -1.05454 D51 1.21184 -0.00005 -0.00108 -0.00053 -0.00161 1.21023 D52 2.45945 0.00000 -0.00312 0.00228 -0.00084 2.45861 D53 -0.71615 0.00001 -0.00385 0.00267 -0.00117 -0.71733 D54 0.68139 0.00001 -0.00030 0.00213 0.00183 0.68322 D55 -2.49421 0.00001 -0.00103 0.00253 0.00150 -2.49272 D56 -1.60538 0.00004 -0.00260 0.00280 0.00020 -1.60517 D57 1.50221 0.00004 -0.00333 0.00320 -0.00013 1.50208 D58 3.10372 0.00000 -0.00025 0.00025 0.00000 3.10372 D59 -0.04596 0.00003 -0.00075 0.00077 0.00002 -0.04594 D60 -0.00486 0.00000 0.00045 -0.00014 0.00031 -0.00455 D61 3.12865 0.00002 -0.00006 0.00038 0.00033 3.12897 D62 -3.10365 -0.00001 0.00042 -0.00037 0.00005 -3.10360 D63 0.04705 -0.00004 0.00158 -0.00126 0.00032 0.04737 D64 0.00486 -0.00001 -0.00028 0.00001 -0.00027 0.00459 D65 -3.12762 -0.00004 0.00087 -0.00088 -0.00001 -3.12763 D66 0.00176 0.00001 -0.00041 0.00029 -0.00012 0.00164 D67 3.13829 0.00001 -0.00057 0.00028 -0.00030 3.13799 D68 -3.13177 -0.00001 0.00009 -0.00023 -0.00014 -3.13191 D69 0.00475 -0.00001 -0.00007 -0.00025 -0.00032 0.00444 D70 0.00147 -0.00001 0.00020 -0.00031 -0.00010 0.00137 D71 3.14023 -0.00003 0.00120 -0.00096 0.00024 3.14047 D72 -3.13503 -0.00001 0.00036 -0.00029 0.00007 -3.13496 D73 0.00373 -0.00003 0.00136 -0.00095 0.00041 0.00414 D74 -0.00147 0.00001 -0.00004 0.00018 0.00014 -0.00134 D75 3.13527 0.00001 0.00027 0.00001 0.00028 3.13555 D76 -3.14023 0.00003 -0.00104 0.00083 -0.00020 -3.14043 D77 -0.00349 0.00002 -0.00072 0.00067 -0.00005 -0.00354 D78 -0.00175 0.00000 0.00009 -0.00003 0.00005 -0.00170 D79 3.13078 0.00004 -0.00106 0.00085 -0.00021 3.13057 D80 -3.13852 0.00000 -0.00023 0.00013 -0.00009 -3.13862 D81 -0.00599 0.00004 -0.00138 0.00102 -0.00035 -0.00634 D82 3.11018 0.00000 0.00160 0.00016 0.00175 3.11194 D83 -0.04356 0.00002 0.00096 0.00051 0.00147 -0.04209 D84 -0.00821 0.00000 0.00013 -0.00015 -0.00002 -0.00823 D85 3.12123 0.00001 -0.00050 0.00021 -0.00030 3.12093 D86 -3.11099 -0.00001 -0.00148 -0.00028 -0.00176 -3.11275 D87 0.04168 -0.00004 -0.00020 -0.00111 -0.00131 0.04037 D88 0.00767 -0.00001 0.00001 0.00002 0.00002 0.00770 D89 -3.12284 -0.00004 0.00129 -0.00081 0.00048 -3.12237 D90 0.00312 0.00001 -0.00025 0.00024 -0.00001 0.00311 D91 3.13923 0.00001 -0.00034 0.00022 -0.00012 3.13911 D92 -3.12635 -0.00001 0.00038 -0.00011 0.00027 -3.12607 D93 0.00977 -0.00001 0.00029 -0.00013 0.00016 0.00993 D94 0.00273 -0.00001 0.00024 -0.00021 0.00003 0.00276 D95 3.14035 -0.00003 0.00112 -0.00085 0.00028 3.14063 D96 -3.13336 -0.00001 0.00033 -0.00018 0.00014 -3.13321 D97 0.00427 -0.00003 0.00121 -0.00083 0.00039 0.00466 D98 -0.00327 0.00001 -0.00010 0.00008 -0.00002 -0.00329 D99 3.13315 0.00001 0.00005 0.00006 0.00010 3.13325 D100 -3.14089 0.00002 -0.00099 0.00072 -0.00027 -3.14116 D101 -0.00448 0.00003 -0.00084 0.00070 -0.00014 -0.00462 D102 -0.00202 0.00000 -0.00002 0.00002 -0.00000 -0.00203 D103 3.12854 0.00003 -0.00130 0.00084 -0.00046 3.12808 D104 -3.13846 0.00000 -0.00017 0.00004 -0.00013 -3.13859 D105 -0.00790 0.00003 -0.00144 0.00086 -0.00058 -0.00848 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.077368 0.001800 NO RMS Displacement 0.018939 0.001200 NO Predicted change in Energy=-3.198620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010388 0.040991 0.063153 2 6 0 0.046885 0.030147 1.589101 3 6 0 0.906706 0.065528 2.678208 4 6 0 0.305054 0.003206 3.945645 5 6 0 -1.084553 -0.088524 4.093980 6 6 0 -1.942341 -0.132554 2.982776 7 6 0 -1.334429 -0.076626 1.736349 8 6 0 -1.598496 -0.076076 0.230292 9 6 0 -2.292350 -1.274232 -0.390762 10 6 0 -3.345583 -1.917735 0.272300 11 6 0 -4.016637 -2.991741 -0.313809 12 6 0 -3.645088 -3.446946 -1.579221 13 6 0 -2.595637 -2.818521 -2.250587 14 6 0 -1.927312 -1.744894 -1.660732 15 1 0 -1.105906 -1.275194 -2.194804 16 1 0 -2.291413 -3.165761 -3.234517 17 1 0 -4.165954 -4.283727 -2.036397 18 1 0 -4.828173 -3.475636 0.223378 19 1 0 -3.641509 -1.581919 1.261538 20 1 0 -2.086588 0.847291 -0.110435 21 1 0 -3.018598 -0.196371 3.119669 22 1 0 -1.507238 -0.128278 5.094547 23 1 0 0.930611 0.026956 4.834159 24 1 0 1.987646 0.125200 2.581397 25 1 0 0.399777 -0.878105 -0.376182 26 6 0 0.520344 1.246128 -0.689952 27 6 0 1.531282 2.055686 -0.158409 28 6 0 2.035448 3.141579 -0.877298 29 6 0 1.533680 3.440948 -2.143446 30 6 0 0.520369 2.646397 -2.683361 31 6 0 0.020057 1.562609 -1.962636 32 1 0 -0.777618 0.961605 -2.391814 33 1 0 0.114407 2.872686 -3.665851 34 1 0 1.924605 4.286136 -2.703275 35 1 0 2.818792 3.756338 -0.441633 36 1 0 1.922183 1.844387 0.831959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527060 0.000000 3 C 2.771313 1.388056 0.000000 4 C 3.895469 2.370797 1.404374 0.000000 5 C 4.173508 2.751119 2.448113 1.400509 0.000000 6 C 3.505248 2.434302 2.872119 2.448741 1.404462 7 C 2.136938 1.393237 2.435157 2.752320 2.370866 8 C 1.601164 2.136568 3.505479 4.175361 3.897740 9 C 2.672677 3.330658 4.631144 5.213711 4.793495 10 C 3.873484 4.127596 5.272920 5.523642 4.802448 11 C 5.038809 5.409722 6.522144 6.766806 6.037747 12 C 5.298504 5.979892 7.154160 7.617829 7.072521 13 C 4.495966 5.462694 6.699042 7.400637 7.070345 14 C 3.136203 4.196384 5.489598 6.282577 6.047356 15 H 2.833880 4.165427 5.440072 6.428859 6.399801 16 H 5.134293 6.240894 7.458519 8.266723 8.039450 17 H 6.354528 7.035749 8.177738 8.611187 8.042157 18 H 5.966858 6.158077 7.173205 7.232401 6.361507 19 H 4.153914 4.038602 5.040565 5.029156 4.097680 20 H 2.234024 2.847429 4.165032 4.783745 4.422322 21 H 4.295108 3.433822 3.958723 3.430558 2.168281 22 H 5.252060 3.837780 3.421021 2.149805 1.086912 23 H 4.862939 3.363241 2.156429 1.086896 2.149904 24 H 3.215708 2.181797 1.086905 2.169602 3.431034 25 H 1.098175 2.193580 3.236776 4.411788 4.775880 26 C 1.516970 2.626186 3.589929 4.804161 5.219483 27 C 2.546533 3.059417 3.520969 4.749692 5.433512 28 C 3.831911 4.440553 4.835056 6.008697 6.699372 29 C 4.337388 5.270297 5.919029 7.099622 7.630060 30 C 3.822719 5.032184 5.962932 7.139786 7.482508 31 C 2.533786 3.868332 4.956292 6.117250 6.374088 32 H 2.731856 4.170743 5.417104 6.500315 6.577424 33 H 4.683967 5.974873 6.982475 8.136654 8.391738 34 H 5.423890 6.329594 6.914478 8.073078 8.625275 35 H 4.697113 5.068712 5.197264 6.297070 7.112725 36 H 2.752840 2.716886 2.757565 3.962335 4.839152 6 7 8 9 10 6 C 0.000000 7 C 1.387900 0.000000 8 C 2.774453 1.529032 0.000000 9 C 3.578645 2.622304 1.517472 0.000000 10 C 3.535907 3.094813 2.538856 1.401088 0.000000 11 C 4.831679 4.460413 3.826821 2.434938 1.395466 12 C 5.890362 5.262244 4.338853 2.821883 2.419984 13 C 5.918555 5.000429 3.830151 2.436341 2.781868 14 C 4.915489 3.830769 2.543432 1.402711 2.403743 15 H 5.367736 4.116158 2.749840 2.159217 3.393467 16 H 6.926538 5.930268 4.693740 3.415380 3.868670 17 H 6.882499 6.320669 5.425316 3.908397 3.406025 18 H 5.207542 5.103783 4.689123 3.413758 2.151167 19 H 2.819662 2.795349 2.739514 2.155225 1.085788 20 H 3.247901 2.197721 1.098606 2.149832 3.062176 21 H 1.086803 2.182736 3.221748 3.743307 3.343280 22 H 2.156133 3.363038 4.865391 5.658466 5.462210 23 H 3.421537 3.838953 5.253817 6.275378 6.548146 24 H 3.958831 3.433805 4.292856 5.395415 6.160263 25 H 4.162207 2.848268 2.236997 2.721154 3.940696 26 C 4.631902 3.328182 2.661683 3.788533 5.087372 27 C 5.169284 4.043410 3.806705 5.075678 6.305347 28 C 6.437618 5.342665 4.978515 6.202092 7.474874 29 C 7.150581 5.970945 5.273957 6.320074 7.639276 30 C 6.774409 5.512619 4.515619 5.342165 6.671793 31 C 5.584056 4.266639 3.180241 3.983175 5.332473 32 H 5.607137 4.292981 2.937015 3.361188 4.688555 33 H 7.580629 6.323079 5.177757 5.806515 7.101317 34 H 8.173694 7.026041 6.328266 7.351743 8.667004 35 H 7.036934 6.056769 5.886536 7.171680 8.408586 36 H 4.844467 3.887638 4.055288 5.383597 6.497395 11 12 13 14 15 11 C 0.000000 12 C 1.395180 0.000000 13 C 2.408393 1.395349 0.000000 14 C 2.781026 2.419582 1.395442 0.000000 15 H 3.867433 3.397484 2.145756 1.086536 0.000000 16 H 3.396648 2.156735 1.086852 2.151332 2.461844 17 H 2.158433 1.086514 2.158380 3.405630 4.294212 18 H 1.086883 2.156357 3.396545 3.867859 4.954273 19 H 2.147100 3.398272 3.867564 3.391857 4.297635 20 H 4.301699 4.798617 4.275225 3.024601 3.132295 21 H 4.538606 5.747895 5.991177 5.142087 5.750293 22 H 6.614138 7.753912 7.897659 6.958715 7.389934 23 H 7.751733 8.610254 8.409803 7.313740 7.432989 24 H 7.358597 7.861213 7.281486 6.067933 5.860312 25 H 4.896536 4.940363 4.031267 2.795843 2.394190 26 C 6.219744 6.337711 5.354091 3.984928 3.356536 27 C 7.502005 7.687163 6.720607 5.353808 4.711308 28 C 8.634980 8.727535 7.671744 6.339942 5.577797 29 C 8.690978 8.636034 7.499579 6.253355 5.404817 30 C 7.614972 7.463175 6.305720 5.130336 4.273445 31 C 6.305207 6.218998 5.110682 3.850061 3.061833 32 H 5.517091 5.321467 4.196962 3.030085 2.269329 33 H 7.917905 7.643663 6.460429 5.432418 4.567062 34 H 9.694091 9.596121 8.432892 7.231701 6.353813 35 H 9.606040 9.744904 8.707302 7.367175 6.617641 36 H 7.744062 8.050249 7.187175 5.823664 5.297396 16 17 18 19 20 16 H 0.000000 17 H 2.489828 0.000000 18 H 4.299792 2.489604 0.000000 19 H 4.954374 4.295484 2.464165 0.000000 20 H 5.089835 5.861777 5.129855 3.193923 0.000000 21 H 7.051365 6.678916 4.734621 2.400086 3.520148 22 H 8.900255 8.671038 6.779506 4.621704 5.327215 23 H 9.256263 9.579223 8.166458 6.021328 5.850252 24 H 7.935088 8.867325 8.061120 6.028571 4.936270 25 H 4.543782 5.932999 5.868399 4.416954 3.038030 26 C 5.817693 7.372490 7.192765 5.396961 2.700187 27 C 7.165120 8.727743 8.437058 6.481218 3.814644 28 C 8.003796 9.743515 9.597308 7.688556 4.779438 29 C 7.711704 9.600411 9.690932 7.975318 4.895563 30 C 6.480052 8.390876 8.633384 7.124753 4.080804 31 C 5.414615 7.190812 7.325838 5.804345 2.894872 32 H 4.476257 6.254650 6.552506 5.293237 2.632710 33 H 6.514359 8.496520 8.936240 7.630830 4.646245 34 H 8.578333 10.534809 10.696281 9.007521 5.885419 35 H 9.045985 10.769057 10.546078 8.551799 5.712706 36 H 7.706633 9.102014 8.616282 6.548189 4.237045 21 22 23 24 25 21 H 0.000000 22 H 2.487768 0.000000 23 H 4.311102 2.456625 0.000000 24 H 5.045356 4.312121 2.490364 0.000000 25 H 4.936702 5.841903 5.314939 3.503601 0.000000 26 C 5.396121 6.281760 5.671905 3.756485 2.150664 27 C 6.043092 6.449485 5.422388 3.382541 3.151961 28 C 7.256792 7.674993 6.598658 4.589488 4.368569 29 C 7.851987 8.624101 7.791407 5.790027 4.802414 30 C 7.367548 8.503286 7.971379 6.018888 4.214229 31 C 6.177156 7.415899 7.027358 5.156140 2.935661 32 H 6.061298 7.600381 7.483736 5.751441 2.972131 33 H 8.079487 9.401069 9.000808 7.077133 4.997178 34 H 8.856342 9.595344 8.714445 6.726449 5.865991 35 H 7.898221 8.028329 6.731085 4.797361 5.228190 36 H 5.814604 5.815668 4.505982 2.453655 3.345039 26 27 28 29 30 26 C 0.000000 27 C 1.399970 0.000000 28 C 2.433798 1.396477 0.000000 29 C 2.820768 2.420605 1.394462 0.000000 30 C 2.436069 2.783211 2.408845 1.396288 0.000000 31 C 1.403628 2.404612 2.780811 2.419071 1.394401 32 H 2.159165 3.393542 3.867737 3.398666 2.146694 33 H 3.415619 3.870035 3.396871 2.157539 1.086876 34 H 3.907310 3.406751 2.157890 1.086542 2.158940 35 H 3.412576 2.151770 1.086904 2.155725 3.397067 36 H 2.153898 1.085486 2.148743 3.398967 3.868563 31 32 33 34 35 31 C 0.000000 32 H 1.087053 0.000000 33 H 2.150848 2.463963 0.000000 34 H 3.404916 4.295524 2.490223 0.000000 35 H 3.867662 4.954584 4.300015 2.489032 0.000000 36 H 3.392232 4.296619 4.955376 4.296513 2.466070 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592053 0.012910 0.559902 2 6 0 0.518893 1.536777 0.493631 3 6 0 1.049311 2.707678 1.017411 4 6 0 0.512561 3.907389 0.522575 5 6 0 -0.499824 3.913664 -0.445133 6 6 0 -1.033745 2.720997 -0.959903 7 6 0 -0.498925 1.542832 -0.457747 8 6 0 -0.573801 0.017723 -0.537590 9 6 0 -1.881162 -0.669340 -0.189061 10 6 0 -3.108831 -0.116152 -0.576179 11 6 0 -4.311752 -0.766273 -0.297520 12 6 0 -4.311252 -1.986791 0.378396 13 6 0 -3.096672 -2.548606 0.773565 14 6 0 -1.896121 -1.895037 0.492879 15 1 0 -0.961220 -2.343294 0.817817 16 1 0 -3.081034 -3.496077 1.305826 17 1 0 -5.247114 -2.493637 0.596986 18 1 0 -5.250684 -0.313897 -0.605864 19 1 0 -3.127666 0.837456 -1.095037 20 1 0 -0.198592 -0.371954 -1.493783 21 1 0 -1.814012 2.747741 -1.715951 22 1 0 -0.881426 4.866074 -0.803842 23 1 0 0.890463 4.854915 0.897712 24 1 0 1.826949 2.721289 1.776659 25 1 0 0.220581 -0.381360 1.515176 26 6 0 1.888214 -0.683659 0.191178 27 6 0 3.128610 -0.052936 0.344549 28 6 0 4.316713 -0.718034 0.034380 29 6 0 4.285825 -2.029007 -0.439876 30 6 0 3.055459 -2.668318 -0.604499 31 6 0 1.871375 -2.001003 -0.293066 32 1 0 0.921144 -2.508432 -0.438882 33 1 0 3.015892 -3.687274 -0.980614 34 1 0 5.209588 -2.547118 -0.682358 35 1 0 5.266998 -0.205626 0.159900 36 1 0 3.168556 0.972308 0.698894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4285471 0.2784863 0.1792561 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.9172885886 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000154 0.000416 0.000095 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730257549 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000646860 0.000010920 0.000521762 2 6 -0.000387228 -0.000035563 -0.000606251 3 6 0.000146105 -0.000146745 0.000496431 4 6 0.000437065 0.000067851 -0.000324694 5 6 -0.000496901 -0.000068332 -0.000226556 6 6 -0.000024683 0.000153972 0.000523557 7 6 0.000245067 0.000032784 -0.000595791 8 6 0.000662670 -0.000103190 0.000358163 9 6 0.000148943 0.000089902 -0.000405479 10 6 -0.000163990 -0.000155994 0.000134914 11 6 0.000022624 0.000101312 0.000123039 12 6 0.000051450 0.000107534 -0.000150482 13 6 -0.000154959 -0.000094387 0.000043333 14 6 0.000095808 0.000014876 0.000231114 15 1 0.000041259 0.000107333 -0.000082335 16 1 0.000040942 -0.000045325 -0.000103669 17 1 -0.000005264 -0.000135979 -0.000016399 18 1 -0.000112782 -0.000047771 0.000028209 19 1 -0.000028428 0.000045711 0.000035093 20 1 -0.000168598 0.000163212 0.000023039 21 1 -0.000075462 -0.000090640 0.000009663 22 1 -0.000004493 0.000029571 0.000124724 23 1 0.000031832 -0.000026444 0.000122137 24 1 0.000083343 0.000081464 -0.000019689 25 1 0.000157698 -0.000126218 -0.000085476 26 6 0.000026425 -0.000036163 -0.000207558 27 6 0.000026035 0.000151832 0.000078746 28 6 -0.000014179 -0.000046476 0.000065371 29 6 -0.000003104 -0.000107126 -0.000078758 30 6 0.000068261 0.000063305 0.000030172 31 6 -0.000070311 -0.000030313 0.000079285 32 1 -0.000017287 -0.000107633 -0.000063439 33 1 -0.000042292 0.000031243 -0.000107330 34 1 -0.000001231 0.000130051 -0.000029494 35 1 0.000106276 0.000064476 0.000014319 36 1 0.000026249 -0.000043051 0.000060330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662670 RMS 0.000198343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432546 RMS 0.000084531 Search for a local minimum. Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -4.51D-06 DEPred=-3.20D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 1.4270D+00 2.3096D-01 Trust test= 1.41D+00 RLast= 7.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00611 0.01144 0.01622 0.01757 Eigenvalues --- 0.01915 0.01971 0.02464 0.02763 0.02767 Eigenvalues --- 0.02783 0.02814 0.02830 0.02833 0.02835 Eigenvalues --- 0.02841 0.02848 0.02854 0.02859 0.02860 Eigenvalues --- 0.02862 0.02863 0.02864 0.02865 0.02869 Eigenvalues --- 0.02881 0.02886 0.02894 0.03093 0.03768 Eigenvalues --- 0.04208 0.05578 0.06252 0.07033 0.07982 Eigenvalues --- 0.09051 0.10972 0.15929 0.15979 0.15983 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16068 Eigenvalues --- 0.16124 0.21185 0.21992 0.21997 0.22000 Eigenvalues --- 0.22000 0.22006 0.22542 0.23465 0.23603 Eigenvalues --- 0.23968 0.24680 0.24905 0.26972 0.28622 Eigenvalues --- 0.31408 0.31519 0.32062 0.32147 0.32857 Eigenvalues --- 0.33233 0.33240 0.33246 0.33250 0.33252 Eigenvalues --- 0.33261 0.33275 0.33405 0.33418 0.33439 Eigenvalues --- 0.33469 0.33570 0.33699 0.39039 0.46927 Eigenvalues --- 0.50364 0.50463 0.50656 0.50733 0.50969 Eigenvalues --- 0.53823 0.55836 0.55979 0.56512 0.56602 Eigenvalues --- 0.56713 0.56754 0.56825 0.57061 0.57523 Eigenvalues --- 0.58497 0.82058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.18170864D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.75500 0.73495 -1.48995 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03410309 RMS(Int)= 0.00044417 Iteration 2 RMS(Cart)= 0.00074359 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88573 -0.00029 -0.00022 -0.00050 -0.00071 2.88501 R2 3.02576 -0.00034 0.00457 -0.00104 0.00354 3.02931 R3 2.07525 0.00020 -0.00102 0.00032 -0.00071 2.07454 R4 2.86666 0.00017 0.00011 0.00037 0.00049 2.86714 R5 2.62304 0.00042 -0.00060 0.00049 -0.00012 2.62293 R6 2.63284 -0.00015 0.00005 -0.00019 -0.00015 2.63269 R7 2.65388 -0.00017 0.00083 -0.00030 0.00053 2.65441 R8 2.05395 0.00009 -0.00011 0.00012 0.00002 2.05397 R9 2.64658 0.00041 -0.00067 0.00052 -0.00015 2.64643 R10 2.05394 0.00012 -0.00022 0.00018 -0.00004 2.05390 R11 2.65405 -0.00017 0.00087 -0.00030 0.00058 2.65462 R12 2.05397 0.00012 -0.00021 0.00018 -0.00003 2.05394 R13 2.62275 0.00043 -0.00062 0.00049 -0.00013 2.62262 R14 2.05376 0.00008 -0.00015 0.00011 -0.00003 2.05373 R15 2.88945 -0.00022 0.00069 -0.00039 0.00030 2.88975 R16 2.86761 0.00011 0.00054 0.00023 0.00076 2.86837 R17 2.07606 0.00020 -0.00080 0.00034 -0.00046 2.07560 R18 2.64767 0.00029 -0.00038 0.00033 -0.00006 2.64762 R19 2.65074 -0.00007 0.00050 -0.00013 0.00038 2.65112 R20 2.63705 0.00001 0.00039 -0.00005 0.00034 2.63739 R21 2.05184 0.00005 -0.00015 0.00009 -0.00005 2.05179 R22 2.63651 0.00017 -0.00034 0.00020 -0.00014 2.63637 R23 2.05391 0.00012 -0.00020 0.00018 -0.00002 2.05389 R24 2.63683 -0.00000 0.00038 -0.00007 0.00032 2.63715 R25 2.05321 0.00011 -0.00021 0.00018 -0.00004 2.05318 R26 2.63700 0.00019 -0.00031 0.00021 -0.00009 2.63691 R27 2.05385 0.00012 -0.00021 0.00019 -0.00003 2.05383 R28 2.05325 0.00012 -0.00036 0.00017 -0.00018 2.05307 R29 2.64556 0.00019 -0.00072 0.00023 -0.00049 2.64507 R30 2.65247 0.00004 0.00083 -0.00002 0.00081 2.65328 R31 2.63896 0.00006 0.00078 -0.00001 0.00077 2.63973 R32 2.05127 0.00007 -0.00024 0.00012 -0.00012 2.05115 R33 2.63515 0.00013 -0.00059 0.00016 -0.00043 2.63472 R34 2.05395 0.00012 -0.00019 0.00018 -0.00001 2.05394 R35 2.63860 0.00005 0.00074 -0.00003 0.00071 2.63932 R36 2.05327 0.00012 -0.00020 0.00018 -0.00002 2.05324 R37 2.63504 0.00014 -0.00072 0.00018 -0.00054 2.63450 R38 2.05390 0.00012 -0.00020 0.00019 -0.00002 2.05388 R39 2.05423 0.00010 -0.00009 0.00014 0.00005 2.05429 A1 1.50312 0.00002 -0.00071 0.00013 -0.00060 1.50251 A2 1.96039 -0.00001 0.00390 -0.00066 0.00324 1.96364 A3 2.08129 0.00002 -0.00282 0.00046 -0.00238 2.07891 A4 1.92946 0.00005 0.00180 0.00065 0.00245 1.93191 A5 2.04532 -0.00002 -0.00407 0.00022 -0.00386 2.04147 A6 1.91304 -0.00005 0.00165 -0.00059 0.00107 1.91412 A7 2.51003 -0.00002 -0.00136 0.00004 -0.00132 2.50872 A8 1.63982 0.00000 0.00108 -0.00009 0.00099 1.64081 A9 2.13314 0.00002 0.00029 0.00005 0.00034 2.13348 A10 2.02819 -0.00003 -0.00001 -0.00011 -0.00011 2.02808 A11 2.15024 0.00000 -0.00047 -0.00000 -0.00047 2.14976 A12 2.10468 0.00003 0.00047 0.00012 0.00058 2.10527 A13 2.12183 0.00002 -0.00024 0.00006 -0.00018 2.12165 A14 2.08315 0.00004 -0.00027 0.00020 -0.00007 2.08308 A15 2.07820 -0.00006 0.00051 -0.00026 0.00025 2.07845 A16 2.12264 0.00003 0.00001 0.00007 0.00008 2.12272 A17 2.07802 -0.00006 0.00046 -0.00027 0.00020 2.07822 A18 2.08252 0.00003 -0.00047 0.00020 -0.00028 2.08224 A19 2.02836 -0.00003 0.00009 -0.00010 -0.00002 2.02835 A20 2.10251 0.00002 -0.00025 0.00010 -0.00015 2.10236 A21 2.15226 0.00002 0.00015 0.00002 0.00016 2.15242 A22 2.13207 0.00000 -0.00017 0.00003 -0.00014 2.13193 A23 1.63794 -0.00005 0.00051 -0.00019 0.00031 1.63826 A24 2.51315 0.00005 -0.00031 0.00015 -0.00015 2.51300 A25 1.50229 0.00003 -0.00081 0.00014 -0.00068 1.50161 A26 2.05841 -0.00002 -0.00102 0.00030 -0.00073 2.05768 A27 1.92499 0.00002 0.00098 0.00038 0.00136 1.92635 A28 2.07351 0.00003 -0.00475 0.00057 -0.00419 2.06932 A29 1.96331 -0.00003 0.00483 -0.00089 0.00394 1.96726 A30 1.91086 -0.00003 0.00086 -0.00039 0.00048 1.91134 A31 2.10910 -0.00007 -0.00035 -0.00029 -0.00063 2.10846 A32 2.11353 0.00005 0.00095 0.00021 0.00116 2.11469 A33 2.06007 0.00002 -0.00062 0.00008 -0.00055 2.05952 A34 2.11321 -0.00002 0.00036 -0.00003 0.00034 2.11355 A35 2.08747 -0.00000 0.00014 -0.00006 0.00007 2.08755 A36 2.08247 0.00002 -0.00050 0.00009 -0.00041 2.08206 A37 2.09901 -0.00003 0.00011 -0.00007 0.00004 2.09905 A38 2.08762 0.00004 -0.00040 0.00015 -0.00025 2.08737 A39 2.09654 -0.00001 0.00029 -0.00008 0.00021 2.09675 A40 2.08259 0.00002 -0.00026 0.00006 -0.00020 2.08239 A41 2.10046 -0.00001 0.00023 -0.00004 0.00019 2.10066 A42 2.10013 -0.00001 0.00004 -0.00003 0.00001 2.10014 A43 2.09825 0.00002 -0.00001 0.00003 0.00002 2.09828 A44 2.09696 -0.00001 -0.00001 -0.00002 -0.00003 2.09693 A45 2.08797 -0.00001 0.00002 -0.00001 0.00001 2.08797 A46 2.11323 -0.00002 0.00043 -0.00008 0.00035 2.11357 A47 2.09060 -0.00000 0.00014 0.00001 0.00015 2.09075 A48 2.07932 0.00002 -0.00057 0.00007 -0.00050 2.07882 A49 2.12180 0.00001 0.00260 -0.00015 0.00245 2.12425 A50 2.09967 -0.00004 -0.00222 0.00008 -0.00214 2.09753 A51 2.06151 0.00002 -0.00032 0.00007 -0.00025 2.06126 A52 2.11169 -0.00002 -0.00000 -0.00002 -0.00003 2.11167 A53 2.08736 -0.00001 -0.00000 -0.00008 -0.00008 2.08727 A54 2.08407 0.00003 0.00000 0.00011 0.00010 2.08417 A55 2.09954 -0.00002 0.00025 -0.00005 0.00020 2.09974 A56 2.08710 0.00003 -0.00053 0.00015 -0.00038 2.08672 A57 2.09654 -0.00002 0.00027 -0.00010 0.00018 2.09671 A58 2.08296 0.00002 -0.00019 0.00006 -0.00013 2.08283 A59 2.10060 -0.00002 0.00027 -0.00006 0.00021 2.10081 A60 2.09962 -0.00001 -0.00007 -0.00001 -0.00008 2.09954 A61 2.09764 0.00001 -0.00015 0.00002 -0.00013 2.09752 A62 2.09686 -0.00001 -0.00000 -0.00003 -0.00003 2.09682 A63 2.08867 0.00000 0.00015 0.00002 0.00016 2.08884 A64 2.11299 -0.00002 0.00041 -0.00007 0.00033 2.11332 A65 2.08847 0.00000 -0.00029 0.00002 -0.00027 2.08820 A66 2.08167 0.00002 -0.00013 0.00006 -0.00007 2.08160 D1 3.12163 0.00001 -0.00469 0.00014 -0.00455 3.11708 D2 0.00354 -0.00000 -0.00572 0.00053 -0.00519 -0.00165 D3 1.19060 -0.00006 -0.00667 -0.00056 -0.00723 1.18337 D4 -1.92749 -0.00007 -0.00770 -0.00018 -0.00787 -1.93537 D5 -1.08219 -0.00000 -0.01056 0.00059 -0.00997 -1.09216 D6 2.08290 -0.00001 -0.01159 0.00097 -0.01061 2.07229 D7 -0.00322 0.00000 0.00521 -0.00048 0.00473 0.00151 D8 -2.10951 -0.00004 0.01142 -0.00129 0.01013 -2.09938 D9 1.96107 -0.00002 0.01015 -0.00135 0.00880 1.96987 D10 1.95861 0.00001 0.00927 -0.00109 0.00818 1.96679 D11 -0.14767 -0.00004 0.01547 -0.00190 0.01358 -0.13409 D12 -2.36028 -0.00001 0.01420 -0.00196 0.01225 -2.34804 D13 -2.11590 -0.00003 0.00981 -0.00113 0.00867 -2.10723 D14 2.06100 -0.00008 0.01601 -0.00194 0.01407 2.07507 D15 -0.15161 -0.00005 0.01474 -0.00200 0.01274 -0.13887 D16 0.48341 -0.00007 -0.05094 -0.00135 -0.05230 0.43112 D17 -2.68007 -0.00006 -0.04767 -0.00138 -0.04905 -2.72913 D18 2.25610 -0.00003 -0.05646 -0.00074 -0.05719 2.19891 D19 -0.90738 -0.00002 -0.05319 -0.00076 -0.05395 -0.96134 D20 -1.81038 -0.00002 -0.05582 -0.00018 -0.05600 -1.86638 D21 1.30932 -0.00002 -0.05255 -0.00021 -0.05276 1.25656 D22 -3.12643 -0.00001 -0.00237 0.00027 -0.00211 -3.12854 D23 0.00206 0.00003 -0.00336 0.00116 -0.00220 -0.00014 D24 -0.01255 0.00000 -0.00116 -0.00019 -0.00136 -0.01390 D25 3.11594 0.00004 -0.00215 0.00070 -0.00145 3.11449 D26 -3.13918 0.00000 0.00261 -0.00008 0.00254 -3.13664 D27 -0.00371 0.00000 0.00598 -0.00055 0.00544 0.00173 D28 0.01881 -0.00000 0.00193 0.00019 0.00212 0.02093 D29 -3.12890 -0.00000 0.00529 -0.00028 0.00502 -3.12388 D30 -0.00065 0.00000 -0.00035 0.00020 -0.00015 -0.00080 D31 3.14137 -0.00000 0.00024 -0.00002 0.00022 3.14159 D32 -3.12951 -0.00003 0.00062 -0.00066 -0.00005 -3.12955 D33 0.01251 -0.00004 0.00121 -0.00088 0.00032 0.01284 D34 0.00835 -0.00001 0.00118 -0.00021 0.00097 0.00932 D35 -3.13519 0.00000 0.00044 0.00005 0.00049 -3.13469 D36 -3.13367 -0.00000 0.00059 0.00001 0.00060 -3.13307 D37 0.00598 0.00001 -0.00015 0.00027 0.00012 0.00610 D38 -0.00275 0.00001 -0.00048 0.00020 -0.00028 -0.00302 D39 -3.13365 -0.00003 0.00079 -0.00075 0.00004 -3.13361 D40 3.14079 -0.00000 0.00027 -0.00007 0.00020 3.14099 D41 0.00989 -0.00004 0.00153 -0.00101 0.00052 0.01041 D42 -0.01043 0.00000 -0.00103 -0.00019 -0.00122 -0.01165 D43 3.14154 -0.00000 -0.00676 0.00062 -0.00615 3.13540 D44 3.12014 0.00004 -0.00234 0.00079 -0.00155 3.11858 D45 -0.01108 0.00004 -0.00806 0.00159 -0.00648 -0.01755 D46 0.00353 -0.00000 -0.00571 0.00052 -0.00518 -0.00165 D47 2.09586 -0.00000 -0.00853 0.00110 -0.00742 2.08843 D48 -1.92255 -0.00004 -0.00682 0.00012 -0.00670 -1.92925 D49 3.13632 -0.00000 -0.00086 -0.00016 -0.00101 3.13531 D50 -1.05454 0.00000 -0.00367 0.00041 -0.00325 -1.05779 D51 1.21023 -0.00004 -0.00197 -0.00056 -0.00252 1.20771 D52 2.45861 0.00004 -0.00373 0.00355 -0.00018 2.45843 D53 -0.71733 0.00005 -0.00445 0.00356 -0.00089 -0.71821 D54 0.68322 -0.00000 0.00115 0.00279 0.00394 0.68716 D55 -2.49272 0.00000 0.00044 0.00280 0.00324 -2.48948 D56 -1.60517 0.00004 -0.00241 0.00398 0.00157 -1.60360 D57 1.50208 0.00004 -0.00312 0.00399 0.00087 1.50294 D58 3.10372 -0.00000 -0.00022 0.00009 -0.00014 3.10359 D59 -0.04594 0.00002 -0.00065 0.00059 -0.00005 -0.04599 D60 -0.00455 -0.00001 0.00044 0.00008 0.00052 -0.00404 D61 3.12897 0.00002 0.00002 0.00059 0.00060 3.12957 D62 -3.10360 -0.00001 0.00042 -0.00023 0.00019 -3.10341 D63 0.04737 -0.00004 0.00172 -0.00107 0.00065 0.04802 D64 0.00459 -0.00000 -0.00027 -0.00023 -0.00050 0.00408 D65 -3.12763 -0.00003 0.00103 -0.00107 -0.00004 -3.12767 D66 0.00164 0.00001 -0.00038 0.00021 -0.00018 0.00146 D67 3.13799 0.00001 -0.00069 0.00029 -0.00040 3.13759 D68 -3.13191 -0.00001 0.00004 -0.00030 -0.00026 -3.13218 D69 0.00444 -0.00001 -0.00027 -0.00022 -0.00049 0.00395 D70 0.00137 -0.00001 0.00014 -0.00034 -0.00019 0.00118 D71 3.14047 -0.00004 0.00115 -0.00085 0.00030 3.14077 D72 -3.13496 -0.00001 0.00046 -0.00042 0.00004 -3.13492 D73 0.00414 -0.00004 0.00147 -0.00094 0.00053 0.00467 D74 -0.00134 0.00000 0.00002 0.00018 0.00020 -0.00113 D75 3.13555 -0.00000 0.00034 0.00011 0.00045 3.13600 D76 -3.14043 0.00003 -0.00099 0.00070 -0.00029 -3.14072 D77 -0.00354 0.00003 -0.00067 0.00063 -0.00004 -0.00358 D78 -0.00170 0.00000 0.00004 0.00011 0.00015 -0.00155 D79 3.13057 0.00003 -0.00124 0.00093 -0.00031 3.13026 D80 -3.13862 0.00001 -0.00027 0.00018 -0.00010 -3.13871 D81 -0.00634 0.00004 -0.00156 0.00101 -0.00056 -0.00690 D82 3.11194 0.00000 0.00302 0.00007 0.00310 3.11504 D83 -0.04209 0.00002 0.00220 0.00043 0.00263 -0.03946 D84 -0.00823 -0.00001 -0.00015 0.00010 -0.00005 -0.00828 D85 3.12093 0.00001 -0.00097 0.00046 -0.00052 3.12041 D86 -3.11275 -0.00001 -0.00295 -0.00021 -0.00315 -3.11591 D87 0.04037 -0.00004 -0.00134 -0.00105 -0.00239 0.03798 D88 0.00770 -0.00000 0.00025 -0.00024 0.00000 0.00770 D89 -3.12237 -0.00003 0.00186 -0.00109 0.00077 -3.12159 D90 0.00311 0.00001 -0.00012 0.00015 0.00002 0.00313 D91 3.13911 0.00001 -0.00032 0.00025 -0.00006 3.13905 D92 -3.12607 -0.00000 0.00070 -0.00021 0.00049 -3.12558 D93 0.00993 -0.00000 0.00051 -0.00010 0.00040 0.01033 D94 0.00276 -0.00001 0.00031 -0.00025 0.00006 0.00282 D95 3.14063 -0.00003 0.00114 -0.00071 0.00044 3.14106 D96 -3.13321 -0.00001 0.00050 -0.00035 0.00015 -3.13306 D97 0.00466 -0.00003 0.00134 -0.00081 0.00053 0.00518 D98 -0.00329 0.00000 -0.00021 0.00010 -0.00011 -0.00340 D99 3.13325 0.00000 -0.00002 0.00019 0.00017 3.13342 D100 -3.14116 0.00002 -0.00104 0.00056 -0.00049 3.14154 D101 -0.00462 0.00003 -0.00085 0.00065 -0.00020 -0.00482 D102 -0.00203 0.00001 -0.00007 0.00015 0.00008 -0.00195 D103 3.12808 0.00004 -0.00168 0.00099 -0.00069 3.12739 D104 -3.13859 0.00000 -0.00026 0.00006 -0.00020 -3.13879 D105 -0.00848 0.00003 -0.00187 0.00090 -0.00097 -0.00945 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.146413 0.001800 NO RMS Displacement 0.034150 0.001200 NO Predicted change in Energy=-4.845429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006253 0.036591 0.052161 2 6 0 0.054125 0.018180 1.577539 3 6 0 0.917955 0.039952 2.663748 4 6 0 0.319655 -0.019403 3.933222 5 6 0 -1.070398 -0.095097 4.085618 6 6 0 -1.932308 -0.126432 2.976791 7 6 0 -1.327715 -0.074419 1.728658 8 6 0 -1.596393 -0.072574 0.223258 9 6 0 -2.296057 -1.271600 -0.390547 10 6 0 -3.350449 -1.907080 0.278325 11 6 0 -4.027593 -2.981660 -0.300110 12 6 0 -3.661263 -3.445534 -1.563813 13 6 0 -2.610902 -2.824949 -2.241370 14 6 0 -1.936691 -1.750916 -1.659118 15 1 0 -1.114744 -1.288052 -2.198108 16 1 0 -2.310838 -3.178607 -3.224277 17 1 0 -4.186888 -4.282459 -2.015197 18 1 0 -4.839591 -3.459067 0.242136 19 1 0 -3.642898 -1.564643 1.266294 20 1 0 -2.082154 0.850885 -0.119754 21 1 0 -3.008771 -0.177847 3.117098 22 1 0 -1.490632 -0.132670 5.087285 23 1 0 0.948399 -0.005657 4.819672 24 1 0 1.999152 0.087157 2.562905 25 1 0 0.399511 -0.879952 -0.395578 26 6 0 0.524078 1.247133 -0.693034 27 6 0 1.491456 2.089904 -0.133480 28 6 0 1.992185 3.182417 -0.845503 29 6 0 1.530386 3.454858 -2.132519 30 6 0 0.560020 2.626648 -2.700968 31 6 0 0.063353 1.536892 -1.987306 32 1 0 -0.701313 0.909846 -2.438798 33 1 0 0.185252 2.831440 -3.700413 34 1 0 1.918818 4.304656 -2.687054 35 1 0 2.741313 3.823097 -0.387595 36 1 0 1.850229 1.899941 0.873165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526684 0.000000 3 C 2.770300 1.387994 0.000000 4 C 3.895124 2.370899 1.404653 0.000000 5 C 4.173551 2.750972 2.448163 1.400429 0.000000 6 C 3.505671 2.434078 2.872226 2.448990 1.404766 7 C 2.137575 1.393159 2.435264 2.752627 2.371055 8 C 1.603040 2.136942 3.505796 4.175871 3.898077 9 C 2.674053 3.325695 4.623718 5.206239 4.787740 10 C 3.874616 4.121371 5.263122 5.512827 4.793474 11 C 5.040348 5.402316 6.509458 6.752379 6.025932 12 C 5.300534 5.972396 7.140737 7.602860 7.060743 13 C 4.498099 5.456172 6.687352 7.388155 7.060880 14 C 3.138510 4.191538 5.481184 6.274033 6.041042 15 H 2.836749 4.162692 5.434437 6.423409 6.396118 16 H 5.136502 6.234575 7.446681 8.254081 8.030024 17 H 6.356561 7.027762 8.163038 8.594548 8.029101 18 H 5.967987 6.150040 7.159377 7.216177 6.347870 19 H 4.154908 4.033631 5.032791 5.020169 4.089732 20 H 2.236513 2.852698 4.172068 4.790897 4.427605 21 H 4.295921 3.433657 3.958806 3.430682 2.168448 22 H 5.252095 3.837622 3.421201 2.149843 1.086896 23 H 4.862336 3.363291 2.156622 1.086877 2.149971 24 H 3.213728 2.181476 1.086915 2.170216 3.431328 25 H 1.097801 2.195250 3.236431 4.414231 4.780979 26 C 1.517227 2.624249 3.588929 4.800849 5.213392 27 C 2.548272 3.047220 3.515066 4.728675 5.397974 28 C 3.833507 4.431660 4.831552 5.990428 6.666144 29 C 4.338044 5.268266 5.919529 7.094333 7.617840 30 C 3.822143 5.036433 5.966514 7.146457 7.491590 31 C 2.532819 3.874879 4.960189 6.127022 6.389772 32 H 2.729571 4.182907 5.423534 6.519855 6.611667 33 H 4.682912 5.982341 6.987976 8.149709 8.412108 34 H 5.424534 6.327536 6.915237 8.067395 8.611755 35 H 4.698950 5.055703 5.191099 6.268867 7.063358 36 H 2.755476 2.695024 2.744973 3.923071 4.778085 6 7 8 9 10 6 C 0.000000 7 C 1.387831 0.000000 8 C 2.774470 1.529189 0.000000 9 C 3.575289 2.619534 1.517876 0.000000 10 C 3.530375 3.090884 2.538731 1.401059 0.000000 11 C 4.825000 4.456152 3.827195 2.435303 1.395648 12 C 5.884115 5.258349 4.339835 2.822469 2.420107 13 C 5.913687 4.997310 3.831342 2.436712 2.781776 14 C 4.912292 3.828644 2.544793 1.402911 2.403494 15 H 5.366317 4.115550 2.751797 2.159409 3.393271 16 H 6.921871 5.927400 4.695036 3.415687 3.868564 17 H 6.875728 6.316559 5.426276 3.908964 3.406215 18 H 5.199719 5.098908 4.689032 3.413922 2.151166 19 H 2.814315 2.791885 2.739047 2.155221 1.085760 20 H 3.250568 2.200452 1.098361 2.150355 3.061602 21 H 1.086785 2.182754 3.221832 3.742704 3.341500 22 H 2.156223 3.363080 4.865548 5.652655 5.452847 23 H 3.421881 3.839244 5.254281 6.267016 6.536003 24 H 3.958953 3.433675 4.292716 5.386829 6.149351 25 H 4.168699 2.853870 2.240190 2.723876 3.946053 26 C 4.624731 3.322684 2.660379 3.793241 5.089652 27 C 5.129142 4.012428 3.786607 5.070607 6.292020 28 C 6.400005 5.315545 4.961362 6.199538 7.463894 29 C 7.135891 5.960974 5.269650 6.325783 7.641014 30 C 6.784401 5.520950 4.526259 5.356451 6.687499 31 C 5.602818 4.282497 3.198708 4.000511 5.352389 32 H 5.649587 4.327683 2.975375 3.390759 4.726071 33 H 7.603823 6.340969 5.196417 5.826409 7.126367 34 H 8.157503 7.015325 6.323509 7.357564 8.668582 35 H 6.982880 6.018816 5.862175 7.164569 8.389753 36 H 4.779018 3.837876 4.023978 5.370971 6.472580 11 12 13 14 15 11 C 0.000000 12 C 1.395106 0.000000 13 C 2.408332 1.395517 0.000000 14 C 2.780918 2.419703 1.395395 0.000000 15 H 3.867220 3.397325 2.145323 1.086439 0.000000 16 H 3.396584 2.156858 1.086838 2.151281 2.461272 17 H 2.158466 1.086496 2.158523 3.405715 4.293949 18 H 1.086871 2.156407 3.396611 3.867735 4.954047 19 H 2.146987 3.398176 3.867441 3.391737 4.297691 20 H 4.301821 4.799803 4.276983 3.026577 3.135361 21 H 4.536152 5.745821 5.989877 5.141608 5.750766 22 H 6.601283 7.741047 7.887493 6.952095 7.386010 23 H 7.734938 8.592475 8.394960 7.303724 7.426327 24 H 7.344124 7.845382 7.267326 6.057627 5.852760 25 H 4.901585 4.943366 4.031445 2.795165 2.389274 26 C 6.225335 6.347950 5.367243 3.997124 3.373152 27 C 7.497228 7.696587 6.740054 5.369512 4.739785 28 C 8.633135 8.741120 7.695797 6.358915 5.609603 29 C 8.699288 8.654019 7.523169 6.272544 5.431041 30 C 7.633049 7.482229 6.323439 5.146074 4.287491 31 C 6.324538 6.235117 5.122680 3.862326 3.068006 32 H 5.548148 5.338187 4.199309 3.035410 2.249358 33 H 7.943692 7.665581 6.476265 5.446789 4.573524 34 H 9.702974 9.615842 8.458620 7.252003 6.381219 35 H 9.598462 9.757534 8.733797 7.387159 6.653645 36 H 7.730161 8.055402 7.206011 5.837976 5.327953 16 17 18 19 20 16 H 0.000000 17 H 2.489965 0.000000 18 H 4.299915 2.489889 0.000000 19 H 4.954240 4.295420 2.463700 0.000000 20 H 5.091872 5.862920 5.129338 3.192464 0.000000 21 H 7.050156 6.676545 4.731143 2.398081 3.520528 22 H 8.890023 8.656546 6.764311 4.613325 5.332028 23 H 9.240960 9.559166 8.147435 6.011401 5.857973 24 H 7.920398 8.849840 8.045500 6.020164 4.943379 25 H 4.542174 5.935931 5.874240 4.423991 3.038180 26 C 5.833619 7.383611 7.196653 5.395252 2.697797 27 C 7.194976 8.740221 8.427000 6.455748 3.782333 28 C 8.039726 9.760815 9.589861 7.664753 4.750052 29 C 7.742725 9.621177 9.696285 7.969328 4.886956 30 C 6.497435 8.410659 8.651797 7.139371 4.098425 31 C 5.422436 7.206260 7.346352 5.825954 2.926014 32 H 4.463518 6.268070 6.587879 5.338888 2.699660 33 H 6.525169 8.518399 8.964553 7.658228 4.678124 34 H 8.612655 10.557916 10.701946 9.000573 5.875997 35 H 9.088171 10.786524 10.530745 8.515941 5.672003 36 H 7.739196 9.111064 8.594815 6.506330 4.189276 21 22 23 24 25 21 H 0.000000 22 H 2.487654 0.000000 23 H 4.311334 2.456953 0.000000 24 H 5.045459 4.312703 2.491123 0.000000 25 H 4.944516 5.847466 5.316438 3.499539 0.000000 26 C 5.387829 6.274950 5.669168 3.757995 2.151392 27 C 5.996749 6.410076 5.405554 3.396947 3.175073 28 C 7.211321 7.636608 6.583883 4.604121 4.386557 29 C 7.833196 8.609440 7.787608 5.797254 4.804832 30 C 7.379116 8.513277 7.977462 6.019010 4.199623 31 C 6.199453 7.433178 7.035461 5.153006 2.913372 32 H 6.113544 7.638834 7.499672 5.743375 2.930859 33 H 8.107777 9.424339 9.012401 7.074636 4.974160 34 H 8.835279 9.578860 8.710422 6.734673 5.868502 35 H 7.832873 7.970681 6.707424 4.818039 5.253834 36 H 5.741282 5.749057 4.474318 2.482657 3.382617 26 27 28 29 30 26 C 0.000000 27 C 1.399708 0.000000 28 C 2.433908 1.396886 0.000000 29 C 2.821138 2.420902 1.394235 0.000000 30 C 2.436422 2.783462 2.408885 1.396666 0.000000 31 C 1.404054 2.404573 2.780622 2.419062 1.394116 32 H 2.159407 3.393415 3.867570 3.398731 2.146417 33 H 3.416015 3.870278 3.396866 2.157852 1.086867 34 H 3.907667 3.407125 2.157803 1.086530 2.159221 35 H 3.412479 2.151900 1.086897 2.155622 3.397238 36 H 2.153558 1.085421 2.149120 3.399147 3.868743 31 32 33 34 35 31 C 0.000000 32 H 1.087082 0.000000 33 H 2.150686 2.463776 0.000000 34 H 3.404837 4.295515 2.490484 0.000000 35 H 3.867464 4.954406 4.300186 2.489159 0.000000 36 H 3.392200 4.296481 4.955548 4.296804 2.466187 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591505 0.003824 0.567021 2 6 0 0.514832 1.527331 0.505297 3 6 0 1.037427 2.696804 1.039859 4 6 0 0.505422 3.897919 0.542522 5 6 0 -0.494646 3.906281 -0.437782 6 6 0 -1.021467 2.714532 -0.962721 7 6 0 -0.492101 1.535309 -0.457468 8 6 0 -0.568947 0.010224 -0.538893 9 6 0 -1.881670 -0.669696 -0.194775 10 6 0 -3.104214 -0.111689 -0.590980 11 6 0 -4.312422 -0.754394 -0.317123 12 6 0 -4.322579 -1.972484 0.362932 13 6 0 -3.113138 -2.539512 0.766913 14 6 0 -1.907563 -1.893310 0.490978 15 1 0 -0.977327 -2.345708 0.823164 16 1 0 -3.105603 -3.485395 1.302136 17 1 0 -5.262335 -2.473737 0.577582 18 1 0 -5.246922 -0.297698 -0.632444 19 1 0 -3.115254 0.840043 -1.113435 20 1 0 -0.190863 -0.383212 -1.492128 21 1 0 -1.792126 2.743162 -1.728467 22 1 0 -0.872754 4.859337 -0.798422 23 1 0 0.877733 4.844466 0.925582 24 1 0 1.805480 2.707924 1.808855 25 1 0 0.218513 -0.397538 1.518311 26 6 0 1.891310 -0.685496 0.196448 27 6 0 3.124812 -0.031093 0.293470 28 6 0 4.315418 -0.690198 -0.021691 29 6 0 4.293572 -2.018615 -0.444446 30 6 0 3.069408 -2.682209 -0.552802 31 6 0 1.883453 -2.021061 -0.236650 32 1 0 0.937910 -2.547568 -0.339046 33 1 0 3.036595 -3.715455 -0.888370 34 1 0 5.219011 -2.532094 -0.690310 35 1 0 5.260142 -0.158943 0.059604 36 1 0 3.157327 1.007631 0.606734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4301507 0.2779420 0.1792602 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.9971775274 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000187 0.000693 0.000022 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730262960 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001003545 0.000353195 0.000693920 2 6 -0.000394798 -0.000127133 -0.000700792 3 6 0.000080419 -0.000162276 0.000711457 4 6 0.000555465 0.000067699 -0.000515861 5 6 -0.000660622 -0.000065842 -0.000382425 6 6 0.000104308 0.000186498 0.000732747 7 6 0.000215303 0.000087929 -0.000678557 8 6 0.001006296 -0.000449768 0.000449253 9 6 0.000137667 0.000129509 -0.000655211 10 6 -0.000245370 -0.000269118 0.000109864 11 6 0.000099921 0.000200165 0.000178351 12 6 0.000141684 0.000197008 -0.000211613 13 6 -0.000257345 -0.000138133 0.000126725 14 6 0.000074465 0.000065597 0.000386534 15 1 0.000061659 0.000107955 -0.000082159 16 1 0.000047602 -0.000051655 -0.000108222 17 1 -0.000003161 -0.000152972 -0.000010915 18 1 -0.000128638 -0.000050553 0.000014646 19 1 -0.000017021 0.000045791 0.000039048 20 1 -0.000173162 0.000272358 0.000022297 21 1 -0.000083463 -0.000133144 0.000007847 22 1 0.000007771 0.000041489 0.000141907 23 1 0.000024241 -0.000036687 0.000140451 24 1 0.000089334 0.000137463 -0.000030472 25 1 0.000139299 -0.000218330 -0.000134531 26 6 0.000077764 -0.000129123 -0.000464193 27 6 0.000027414 0.000283161 0.000047157 28 6 -0.000086918 -0.000129242 0.000117182 29 6 -0.000055886 -0.000204499 -0.000100312 30 6 0.000127929 0.000121324 0.000111511 31 6 -0.000019859 -0.000044098 0.000184846 32 1 -0.000000319 -0.000111890 -0.000071154 33 1 -0.000042068 0.000032184 -0.000116130 34 1 -0.000003962 0.000141737 -0.000031672 35 1 0.000119419 0.000070175 0.000002858 36 1 0.000038179 -0.000066774 0.000075618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006296 RMS 0.000280595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000565988 RMS 0.000107564 Search for a local minimum. Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -5.41D-06 DEPred=-4.85D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1509D-01 Trust test= 1.12D+00 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00530 0.01279 0.01632 0.01734 Eigenvalues --- 0.01916 0.01978 0.02450 0.02763 0.02767 Eigenvalues --- 0.02785 0.02817 0.02830 0.02834 0.02838 Eigenvalues --- 0.02841 0.02848 0.02854 0.02859 0.02861 Eigenvalues --- 0.02862 0.02864 0.02864 0.02866 0.02869 Eigenvalues --- 0.02881 0.02891 0.02899 0.03102 0.03769 Eigenvalues --- 0.04226 0.05622 0.06390 0.07008 0.08062 Eigenvalues --- 0.09188 0.11006 0.15927 0.15969 0.15981 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16060 Eigenvalues --- 0.16148 0.21164 0.21992 0.21997 0.22000 Eigenvalues --- 0.22000 0.22006 0.22539 0.23466 0.23636 Eigenvalues --- 0.24250 0.24737 0.24980 0.27321 0.28639 Eigenvalues --- 0.31404 0.31495 0.32021 0.32085 0.33049 Eigenvalues --- 0.33233 0.33241 0.33246 0.33252 0.33255 Eigenvalues --- 0.33263 0.33280 0.33406 0.33416 0.33438 Eigenvalues --- 0.33464 0.33575 0.33724 0.37876 0.46796 Eigenvalues --- 0.50363 0.50472 0.50659 0.50736 0.50969 Eigenvalues --- 0.53900 0.55634 0.56002 0.56512 0.56544 Eigenvalues --- 0.56712 0.56751 0.56761 0.56850 0.57524 Eigenvalues --- 0.58541 0.75110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.15324736D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.36358 -1.36358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04683548 RMS(Int)= 0.00085692 Iteration 2 RMS(Cart)= 0.00143459 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88501 -0.00034 -0.00097 -0.00037 -0.00134 2.88367 R2 3.02931 -0.00057 0.00483 -0.00137 0.00347 3.03278 R3 2.07454 0.00029 -0.00096 0.00034 -0.00063 2.07392 R4 2.86714 0.00015 0.00066 0.00018 0.00085 2.86799 R5 2.62293 0.00046 -0.00016 0.00037 0.00021 2.62314 R6 2.63269 -0.00021 -0.00020 -0.00008 -0.00029 2.63239 R7 2.65441 -0.00035 0.00072 -0.00037 0.00035 2.65476 R8 2.05397 0.00010 0.00003 0.00009 0.00012 2.05409 R9 2.64643 0.00045 -0.00021 0.00042 0.00022 2.64664 R10 2.05390 0.00013 -0.00005 0.00014 0.00009 2.05399 R11 2.65462 -0.00035 0.00078 -0.00037 0.00042 2.65504 R12 2.05394 0.00013 -0.00004 0.00013 0.00009 2.05403 R13 2.62262 0.00048 -0.00018 0.00040 0.00023 2.62285 R14 2.05373 0.00009 -0.00005 0.00009 0.00004 2.05377 R15 2.88975 -0.00025 0.00040 -0.00027 0.00013 2.88988 R16 2.86837 0.00006 0.00104 0.00006 0.00110 2.86947 R17 2.07560 0.00030 -0.00063 0.00036 -0.00028 2.07533 R18 2.64762 0.00031 -0.00008 0.00029 0.00021 2.64783 R19 2.65112 -0.00025 0.00051 -0.00025 0.00026 2.65138 R20 2.63739 -0.00012 0.00047 -0.00015 0.00032 2.63771 R21 2.05179 0.00005 -0.00007 0.00005 -0.00002 2.05177 R22 2.63637 0.00016 -0.00019 0.00017 -0.00002 2.63635 R23 2.05389 0.00013 -0.00003 0.00013 0.00010 2.05399 R24 2.63715 -0.00013 0.00043 -0.00015 0.00028 2.63743 R25 2.05318 0.00012 -0.00005 0.00013 0.00008 2.05326 R26 2.63691 0.00017 -0.00012 0.00017 0.00005 2.63696 R27 2.05383 0.00013 -0.00004 0.00014 0.00010 2.05393 R28 2.05307 0.00013 -0.00025 0.00014 -0.00011 2.05297 R29 2.64507 0.00019 -0.00067 0.00023 -0.00045 2.64462 R30 2.65328 -0.00010 0.00110 -0.00014 0.00096 2.65423 R31 2.63973 -0.00006 0.00105 -0.00012 0.00093 2.64066 R32 2.05115 0.00009 -0.00017 0.00015 -0.00002 2.05113 R33 2.63472 0.00010 -0.00059 0.00013 -0.00046 2.63427 R34 2.05394 0.00012 -0.00002 0.00013 0.00011 2.05405 R35 2.63932 -0.00007 0.00097 -0.00011 0.00086 2.64018 R36 2.05324 0.00013 -0.00003 0.00013 0.00010 2.05334 R37 2.63450 0.00012 -0.00073 0.00015 -0.00058 2.63392 R38 2.05388 0.00013 -0.00002 0.00014 0.00011 2.05400 R39 2.05429 0.00009 0.00007 0.00006 0.00014 2.05442 A1 1.50251 0.00004 -0.00082 0.00016 -0.00068 1.50183 A2 1.96364 -0.00000 0.00442 -0.00075 0.00367 1.96731 A3 2.07891 0.00002 -0.00324 0.00065 -0.00261 2.07630 A4 1.93191 0.00001 0.00335 -0.00023 0.00312 1.93503 A5 2.04147 0.00003 -0.00526 0.00111 -0.00416 2.03730 A6 1.91412 -0.00008 0.00146 -0.00075 0.00073 1.91485 A7 2.50872 0.00000 -0.00179 0.00008 -0.00171 2.50701 A8 1.64081 -0.00001 0.00134 -0.00012 0.00122 1.64202 A9 2.13348 0.00001 0.00046 0.00004 0.00051 2.13399 A10 2.02808 -0.00003 -0.00015 -0.00008 -0.00023 2.02784 A11 2.14976 -0.00001 -0.00064 -0.00004 -0.00068 2.14908 A12 2.10527 0.00004 0.00080 0.00013 0.00092 2.10619 A13 2.12165 0.00004 -0.00025 0.00007 -0.00018 2.12147 A14 2.08308 0.00005 -0.00009 0.00018 0.00009 2.08317 A15 2.07845 -0.00008 0.00034 -0.00025 0.00009 2.07854 A16 2.12272 0.00004 0.00011 0.00007 0.00017 2.12289 A17 2.07822 -0.00009 0.00027 -0.00025 0.00002 2.07824 A18 2.08224 0.00004 -0.00038 0.00019 -0.00019 2.08205 A19 2.02835 -0.00003 -0.00002 -0.00006 -0.00008 2.02827 A20 2.10236 0.00002 -0.00021 0.00005 -0.00016 2.10220 A21 2.15242 0.00001 0.00022 0.00002 0.00024 2.15266 A22 2.13193 -0.00002 -0.00019 -0.00003 -0.00022 2.13170 A23 1.63826 -0.00010 0.00042 -0.00031 0.00009 1.63835 A24 2.51300 0.00012 -0.00021 0.00034 0.00014 2.51313 A25 1.50161 0.00007 -0.00093 0.00027 -0.00068 1.50093 A26 2.05768 -0.00002 -0.00100 0.00054 -0.00049 2.05719 A27 1.92635 -0.00001 0.00186 -0.00029 0.00158 1.92793 A28 2.06932 0.00006 -0.00571 0.00111 -0.00461 2.06471 A29 1.96726 -0.00006 0.00537 -0.00114 0.00423 1.97149 A30 1.91134 -0.00003 0.00065 -0.00042 0.00024 1.91158 A31 2.10846 -0.00006 -0.00086 -0.00021 -0.00107 2.10739 A32 2.11469 0.00001 0.00158 0.00009 0.00168 2.11637 A33 2.05952 0.00005 -0.00075 0.00013 -0.00062 2.05890 A34 2.11355 -0.00004 0.00046 -0.00006 0.00040 2.11395 A35 2.08755 -0.00000 0.00010 -0.00006 0.00005 2.08760 A36 2.08206 0.00004 -0.00056 0.00011 -0.00045 2.08161 A37 2.09905 -0.00004 0.00006 -0.00007 -0.00001 2.09904 A38 2.08737 0.00006 -0.00034 0.00017 -0.00018 2.08719 A39 2.09675 -0.00002 0.00028 -0.00010 0.00018 2.09693 A40 2.08239 0.00003 -0.00028 0.00007 -0.00021 2.08218 A41 2.10066 -0.00002 0.00026 -0.00007 0.00019 2.10085 A42 2.10014 -0.00001 0.00002 -0.00000 0.00001 2.10015 A43 2.09828 0.00003 0.00003 0.00003 0.00007 2.09834 A44 2.09693 -0.00001 -0.00004 -0.00000 -0.00004 2.09689 A45 2.08797 -0.00001 0.00001 -0.00003 -0.00002 2.08795 A46 2.11357 -0.00004 0.00047 -0.00011 0.00037 2.11394 A47 2.09075 0.00000 0.00021 0.00002 0.00022 2.09097 A48 2.07882 0.00003 -0.00069 0.00009 -0.00059 2.07823 A49 2.12425 -0.00005 0.00334 -0.00049 0.00285 2.12710 A50 2.09753 0.00002 -0.00292 0.00042 -0.00251 2.09502 A51 2.06126 0.00004 -0.00034 0.00008 -0.00027 2.06099 A52 2.11167 -0.00002 -0.00004 -0.00002 -0.00006 2.11161 A53 2.08727 -0.00002 -0.00011 -0.00012 -0.00023 2.08704 A54 2.08417 0.00005 0.00014 0.00015 0.00029 2.08446 A55 2.09974 -0.00002 0.00027 -0.00005 0.00022 2.09996 A56 2.08672 0.00005 -0.00051 0.00016 -0.00036 2.08636 A57 2.09671 -0.00003 0.00024 -0.00010 0.00014 2.09685 A58 2.08283 0.00003 -0.00018 0.00006 -0.00012 2.08271 A59 2.10081 -0.00002 0.00029 -0.00006 0.00023 2.10104 A60 2.09954 -0.00001 -0.00011 0.00000 -0.00011 2.09943 A61 2.09752 0.00001 -0.00018 0.00003 -0.00015 2.09737 A62 2.09682 -0.00002 -0.00004 -0.00003 -0.00007 2.09675 A63 2.08884 0.00000 0.00022 -0.00000 0.00022 2.08906 A64 2.11332 -0.00004 0.00045 -0.00009 0.00037 2.11369 A65 2.08820 0.00001 -0.00037 0.00007 -0.00030 2.08790 A66 2.08160 0.00002 -0.00010 0.00003 -0.00007 2.08152 D1 3.11708 0.00001 -0.00621 0.00138 -0.00483 3.11226 D2 -0.00165 -0.00001 -0.00708 0.00122 -0.00586 -0.00751 D3 1.18337 -0.00002 -0.00986 0.00162 -0.00825 1.17512 D4 -1.93537 -0.00004 -0.01073 0.00146 -0.00928 -1.94464 D5 -1.09216 0.00008 -0.01360 0.00291 -0.01068 -1.10284 D6 2.07229 0.00006 -0.01447 0.00276 -0.01171 2.06058 D7 0.00151 0.00001 0.00645 -0.00111 0.00533 0.00684 D8 -2.09938 -0.00009 0.01381 -0.00267 0.01115 -2.08823 D9 1.96987 -0.00003 0.01200 -0.00226 0.00974 1.97961 D10 1.96679 0.00003 0.01115 -0.00188 0.00928 1.97606 D11 -0.13409 -0.00008 0.01852 -0.00343 0.01509 -0.11900 D12 -2.34804 -0.00001 0.01670 -0.00302 0.01368 -2.33435 D13 -2.10723 -0.00005 0.01182 -0.00220 0.00961 -2.09762 D14 2.07507 -0.00015 0.01918 -0.00375 0.01543 2.09050 D15 -0.13887 -0.00008 0.01737 -0.00334 0.01402 -0.12485 D16 0.43112 -0.00011 -0.07131 -0.00252 -0.07384 0.35728 D17 -2.72913 -0.00009 -0.06689 -0.00209 -0.06899 -2.79812 D18 2.19891 -0.00002 -0.07799 -0.00115 -0.07913 2.11977 D19 -0.96134 0.00000 -0.07357 -0.00073 -0.07429 -1.03562 D20 -1.86638 -0.00004 -0.07636 -0.00123 -0.07758 -1.94396 D21 1.25656 -0.00002 -0.07194 -0.00080 -0.07273 1.18383 D22 -3.12854 -0.00002 -0.00287 0.00044 -0.00244 -3.13098 D23 -0.00014 0.00004 -0.00301 0.00151 -0.00150 -0.00165 D24 -0.01390 0.00000 -0.00185 0.00062 -0.00123 -0.01513 D25 3.11449 0.00007 -0.00198 0.00169 -0.00030 3.11420 D26 -3.13664 0.00001 0.00346 -0.00068 0.00279 -3.13385 D27 0.00173 0.00001 0.00742 -0.00128 0.00615 0.00788 D28 0.02093 -0.00001 0.00290 -0.00079 0.00211 0.02305 D29 -3.12388 -0.00000 0.00685 -0.00139 0.00547 -3.11841 D30 -0.00080 0.00000 -0.00021 -0.00003 -0.00024 -0.00104 D31 3.14159 -0.00000 0.00030 -0.00008 0.00022 -3.14137 D32 -3.12955 -0.00006 -0.00007 -0.00107 -0.00114 -3.13070 D33 0.01284 -0.00006 0.00044 -0.00111 -0.00068 0.01216 D34 0.00932 -0.00001 0.00133 -0.00041 0.00091 0.01023 D35 -3.13469 0.00000 0.00067 0.00003 0.00070 -3.13400 D36 -3.13307 -0.00000 0.00082 -0.00037 0.00045 -3.13262 D37 0.00610 0.00001 0.00016 0.00007 0.00023 0.00634 D38 -0.00302 0.00000 -0.00038 0.00027 -0.00011 -0.00313 D39 -3.13361 -0.00005 0.00005 -0.00047 -0.00042 -3.13403 D40 3.14099 -0.00001 0.00028 -0.00017 0.00011 3.14110 D41 0.01041 -0.00006 0.00071 -0.00091 -0.00021 0.01021 D42 -0.01165 0.00000 -0.00167 0.00031 -0.00136 -0.01301 D43 3.13540 -0.00001 -0.00838 0.00134 -0.00705 3.12835 D44 3.11858 0.00006 -0.00212 0.00108 -0.00104 3.11754 D45 -0.01755 0.00005 -0.00883 0.00210 -0.00673 -0.02428 D46 -0.00165 -0.00001 -0.00707 0.00122 -0.00584 -0.00749 D47 2.08843 0.00002 -0.01012 0.00226 -0.00785 2.08058 D48 -1.92925 -0.00002 -0.00914 0.00151 -0.00762 -1.93687 D49 3.13531 -0.00000 -0.00137 0.00035 -0.00101 3.13430 D50 -1.05779 0.00003 -0.00443 0.00139 -0.00302 -1.06081 D51 1.20771 -0.00001 -0.00344 0.00065 -0.00280 1.20492 D52 2.45843 0.00009 -0.00024 0.00445 0.00421 2.46264 D53 -0.71821 0.00011 -0.00121 0.00483 0.00363 -0.71459 D54 0.68716 -0.00002 0.00538 0.00303 0.00841 0.69557 D55 -2.48948 -0.00001 0.00441 0.00341 0.00782 -2.48166 D56 -1.60360 0.00003 0.00215 0.00411 0.00626 -1.59734 D57 1.50294 0.00005 0.00118 0.00449 0.00567 1.50861 D58 3.10359 -0.00000 -0.00018 0.00014 -0.00005 3.10354 D59 -0.04599 0.00003 -0.00007 0.00051 0.00044 -0.04555 D60 -0.00404 -0.00002 0.00071 -0.00023 0.00047 -0.00356 D61 3.12957 0.00001 0.00082 0.00014 0.00096 3.13054 D62 -3.10341 -0.00001 0.00026 -0.00033 -0.00008 -3.10349 D63 0.04802 -0.00003 0.00089 -0.00075 0.00014 0.04816 D64 0.00408 0.00000 -0.00069 0.00003 -0.00066 0.00343 D65 -3.12767 -0.00002 -0.00005 -0.00039 -0.00044 -3.12811 D66 0.00146 0.00002 -0.00024 0.00031 0.00007 0.00153 D67 3.13759 0.00002 -0.00055 0.00036 -0.00019 3.13740 D68 -3.13218 -0.00001 -0.00036 -0.00006 -0.00042 -3.13260 D69 0.00395 -0.00000 -0.00067 -0.00001 -0.00067 0.00328 D70 0.00118 -0.00001 -0.00026 -0.00017 -0.00043 0.00075 D71 3.14077 -0.00005 0.00041 -0.00072 -0.00030 3.14047 D72 -3.13492 -0.00001 0.00005 -0.00023 -0.00018 -3.13510 D73 0.00467 -0.00005 0.00073 -0.00077 -0.00005 0.00462 D74 -0.00113 -0.00000 0.00028 -0.00003 0.00025 -0.00088 D75 3.13600 -0.00001 0.00062 -0.00012 0.00049 3.13650 D76 -3.14072 0.00003 -0.00040 0.00052 0.00012 -3.14060 D77 -0.00358 0.00003 -0.00006 0.00042 0.00036 -0.00322 D78 -0.00155 0.00001 0.00020 0.00010 0.00030 -0.00125 D79 3.13026 0.00003 -0.00042 0.00051 0.00009 3.13035 D80 -3.13871 0.00001 -0.00013 0.00020 0.00006 -3.13865 D81 -0.00690 0.00004 -0.00076 0.00061 -0.00015 -0.00705 D82 3.11504 0.00001 0.00422 0.00051 0.00475 3.11978 D83 -0.03946 0.00004 0.00359 0.00121 0.00481 -0.03465 D84 -0.00828 -0.00001 -0.00007 0.00009 0.00001 -0.00827 D85 3.12041 0.00002 -0.00071 0.00079 0.00008 3.12049 D86 -3.11591 -0.00002 -0.00430 -0.00071 -0.00500 -3.12090 D87 0.03798 -0.00005 -0.00326 -0.00139 -0.00464 0.03334 D88 0.00770 -0.00000 0.00001 -0.00030 -0.00030 0.00740 D89 -3.12159 -0.00003 0.00105 -0.00099 0.00006 -3.12153 D90 0.00313 0.00002 0.00003 0.00015 0.00019 0.00332 D91 3.13905 0.00002 -0.00009 0.00045 0.00036 3.13941 D92 -3.12558 -0.00001 0.00067 -0.00055 0.00013 -3.12546 D93 0.01033 -0.00000 0.00055 -0.00026 0.00030 0.01063 D94 0.00282 -0.00001 0.00008 -0.00018 -0.00010 0.00272 D95 3.14106 -0.00004 0.00059 -0.00041 0.00018 3.14124 D96 -3.13306 -0.00002 0.00021 -0.00048 -0.00027 -3.13333 D97 0.00518 -0.00004 0.00072 -0.00071 0.00001 0.00519 D98 -0.00340 -0.00001 -0.00015 -0.00003 -0.00018 -0.00358 D99 3.13342 0.00000 0.00023 0.00023 0.00047 3.13389 D100 3.14154 0.00002 -0.00066 0.00020 -0.00046 3.14108 D101 -0.00482 0.00003 -0.00028 0.00046 0.00019 -0.00464 D102 -0.00195 0.00001 0.00011 0.00027 0.00038 -0.00156 D103 3.12739 0.00004 -0.00094 0.00096 0.00003 3.12742 D104 -3.13879 0.00000 -0.00028 0.00002 -0.00026 -3.13905 D105 -0.00945 0.00003 -0.00132 0.00070 -0.00062 -0.01006 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.214295 0.001800 NO RMS Displacement 0.046967 0.001200 NO Predicted change in Energy=-5.966971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001500 0.031203 0.038758 2 6 0 0.064224 0.002834 1.563053 3 6 0 0.934143 0.008218 2.644740 4 6 0 0.341536 -0.048921 3.917189 5 6 0 -1.048757 -0.106516 4.076217 6 6 0 -1.916776 -0.122157 2.971550 7 6 0 -1.317751 -0.073482 1.720467 8 6 0 -1.593402 -0.068669 0.216262 9 6 0 -2.301333 -1.267568 -0.389702 10 6 0 -3.359861 -1.890557 0.284603 11 6 0 -4.045517 -2.964658 -0.285037 12 6 0 -3.683773 -3.440902 -1.545443 13 6 0 -2.629682 -2.832707 -2.228729 14 6 0 -1.947291 -1.759085 -1.655250 15 1 0 -1.122878 -1.306465 -2.199039 16 1 0 -2.333289 -3.195696 -3.209404 17 1 0 -4.215674 -4.277574 -1.989999 18 1 0 -4.860369 -3.431940 0.261840 19 1 0 -3.649471 -1.538483 1.270007 20 1 0 -2.076793 0.855507 -0.127700 21 1 0 -2.993091 -0.160033 3.117364 22 1 0 -1.464558 -0.142380 5.079847 23 1 0 0.974880 -0.047343 4.800522 24 1 0 2.015281 0.042362 2.537528 25 1 0 0.398804 -0.881982 -0.419814 26 6 0 0.528254 1.248208 -0.697175 27 6 0 1.432346 2.135730 -0.102662 28 6 0 1.928229 3.236409 -0.806417 29 6 0 1.524558 3.471961 -2.119727 30 6 0 0.616875 2.598399 -2.723839 31 6 0 0.125433 1.501113 -2.018751 32 1 0 -0.590417 0.838376 -2.498584 33 1 0 0.287766 2.773682 -3.744806 34 1 0 1.909265 4.327706 -2.667781 35 1 0 2.627913 3.911905 -0.321006 36 1 0 1.744711 1.974482 0.924249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525975 0.000000 3 C 2.768952 1.388104 0.000000 4 C 3.894396 2.370978 1.404840 0.000000 5 C 4.173342 2.750760 2.448302 1.400543 0.000000 6 C 3.506147 2.433896 2.872550 2.449402 1.404988 7 C 2.138134 1.393003 2.435565 2.753076 2.371288 8 C 1.604878 2.136980 3.505980 4.176271 3.898374 9 C 2.675746 3.320096 4.615601 5.197997 4.781362 10 C 3.877137 4.116276 5.254908 5.503421 4.785430 11 C 5.043224 5.395500 6.497584 6.738432 6.014157 12 C 5.303239 5.964021 7.125952 7.586105 7.047304 13 C 4.500091 5.447480 6.672511 7.372240 7.048673 14 C 3.140206 4.184259 5.469545 6.262225 6.032251 15 H 2.838060 4.156539 5.424198 6.413593 6.389383 16 H 5.138159 6.225353 7.430490 8.236821 8.017065 17 H 6.359298 7.018803 8.146743 8.575811 8.014116 18 H 5.970908 6.143489 7.147675 7.201820 6.335322 19 H 4.157833 4.031509 5.029084 5.015426 4.085224 20 H 2.239202 2.858260 4.179719 4.798691 4.433425 21 H 4.296976 3.433596 3.959147 3.431006 2.168570 22 H 5.251975 3.837460 3.421431 2.149996 1.086945 23 H 4.861469 3.363482 2.156882 1.086923 2.150168 24 H 3.211134 2.181235 1.086978 2.170996 3.431918 25 H 1.097470 2.196954 3.235820 4.416658 4.786551 26 C 1.517675 2.622005 3.587578 4.796850 5.206487 27 C 2.550480 3.032426 3.510375 4.703379 5.352249 28 C 3.835560 4.420962 4.829070 5.968538 6.624025 29 C 4.338977 5.265955 5.919988 7.088054 7.603760 30 C 3.821626 5.041807 5.969199 7.154535 7.505441 31 C 2.531815 3.883028 4.962952 6.138786 6.411850 32 H 2.726987 4.198045 5.428373 6.543545 6.658146 33 H 4.681904 5.991739 6.992274 8.165547 8.440985 34 H 5.425524 6.325239 6.916049 8.060675 8.596146 35 H 4.701392 5.040140 5.186837 6.235219 7.000084 36 H 2.758564 2.668239 2.735563 3.875661 4.697756 6 7 8 9 10 6 C 0.000000 7 C 1.387952 0.000000 8 C 2.774715 1.529261 0.000000 9 C 3.571815 2.616503 1.518459 0.000000 10 C 3.525537 3.087666 2.538567 1.401172 0.000000 11 C 4.818372 4.452152 3.827653 2.435826 1.395818 12 C 5.877037 5.253926 4.341107 2.823164 2.420239 13 C 5.907472 4.993059 3.832984 2.437108 2.781663 14 C 4.907926 3.825315 2.546625 1.403049 2.403262 15 H 5.363567 4.113484 2.754490 2.159623 3.393190 16 H 6.915513 5.923105 4.696906 3.416053 3.868504 17 H 6.867997 6.311886 5.427594 3.909704 3.406476 18 H 5.192488 5.094799 4.689002 3.414334 2.151256 19 H 2.811309 2.790351 2.738275 2.155343 1.085749 20 H 3.253733 2.203380 1.098215 2.150932 3.058941 21 H 1.086807 2.183020 3.222401 3.742282 3.339726 22 H 2.156346 3.363292 4.865849 5.646433 5.444507 23 H 3.422340 3.839736 5.254708 6.257870 6.525407 24 H 3.959358 3.433673 4.292226 5.377523 6.140358 25 H 4.176194 2.860251 2.243871 2.727696 3.954869 26 C 4.616884 3.316563 2.658939 3.798715 5.092463 27 C 5.075968 3.970825 3.757158 5.060157 6.271061 28 C 6.351147 5.279858 4.936730 6.192629 7.445804 29 C 7.119099 5.949452 5.264464 6.331948 7.641659 30 C 6.801343 5.534761 4.543432 5.376787 6.709388 31 C 5.631050 4.306260 3.227056 4.025989 5.381091 32 H 5.710011 4.377316 3.033002 3.436512 4.781530 33 H 7.639066 6.368142 5.225688 5.855925 7.162154 34 H 8.138915 7.002914 6.317792 7.363822 8.668741 35 H 6.911496 5.968181 5.826931 7.150464 8.359950 36 H 4.689757 3.769189 3.977274 5.348628 6.434619 11 12 13 14 15 11 C 0.000000 12 C 1.395095 0.000000 13 C 2.408307 1.395668 0.000000 14 C 2.780907 2.419904 1.395422 0.000000 15 H 3.867147 3.397233 2.144937 1.086383 0.000000 16 H 3.396620 2.157012 1.086891 2.151335 2.460717 17 H 2.158609 1.086540 2.158704 3.405937 4.293783 18 H 1.086927 2.156555 3.396760 3.867777 4.954030 19 H 2.146856 3.398107 3.867317 3.391638 4.297882 20 H 4.300499 4.801198 4.280529 3.030886 3.142376 21 H 4.533195 5.743075 5.987985 5.140866 5.751187 22 H 6.588518 7.726553 7.874684 6.943219 7.379297 23 H 7.718680 8.572663 8.376245 7.290139 7.414838 24 H 7.330915 7.828345 7.249753 6.043722 5.839730 25 H 4.909959 4.947984 4.031033 2.792807 2.379358 26 C 6.231973 6.359912 5.382573 4.011239 3.392372 27 C 7.486936 7.704227 6.760591 5.385355 4.772072 28 C 8.626165 8.753697 7.722156 6.379273 5.646801 29 C 8.707577 8.674341 7.551055 6.295500 5.463384 30 C 7.657236 7.507153 6.346824 5.167639 4.306985 31 C 6.351827 6.257602 5.139722 3.880361 3.077869 32 H 5.594692 5.365589 4.208120 3.049446 2.230153 33 H 7.979718 7.696192 6.499353 5.468793 4.585511 34 H 9.711616 9.638101 8.489189 7.276487 6.415411 35 H 9.582437 9.767312 8.761935 7.407619 6.695284 36 H 7.706115 8.055693 7.223963 5.850146 5.361213 16 17 18 19 20 16 H 0.000000 17 H 2.490137 0.000000 18 H 4.300172 2.490282 0.000000 19 H 4.954172 4.295445 2.463302 0.000000 20 H 5.096561 5.864425 5.126620 3.187175 0.000000 21 H 7.048304 6.673380 4.727169 2.396599 3.521556 22 H 8.876323 8.640091 6.750254 4.608451 5.337523 23 H 9.220359 9.536659 8.130514 6.006051 5.866448 24 H 7.900780 8.830920 8.032690 6.016236 4.950729 25 H 4.538658 5.940449 5.884372 4.435653 3.038549 26 C 5.852180 7.396656 7.201441 5.393407 2.695327 27 C 7.228828 8.751722 8.410117 6.419418 3.735460 28 C 8.081266 9.777952 9.575652 7.630325 4.708456 29 C 7.779977 9.644812 9.700671 7.960240 4.876858 30 C 6.520029 8.436294 8.676374 7.160049 4.127162 31 C 5.433506 7.227673 7.375251 5.857045 2.973665 32 H 4.451584 6.290794 6.639881 5.404586 2.798339 33 H 6.541411 8.548715 9.003680 7.697074 4.728002 34 H 8.654144 10.584192 10.706201 8.989877 5.864883 35 H 9.136431 10.802212 10.504577 8.464254 5.613662 36 H 7.774826 9.116316 8.561265 6.446523 4.118567 21 22 23 24 25 21 H 0.000000 22 H 2.487581 0.000000 23 H 4.311671 2.457216 0.000000 24 H 5.045886 4.313560 2.492313 0.000000 25 H 4.953563 5.853665 5.317931 3.494751 0.000000 26 C 5.379007 6.267297 5.665915 3.758806 2.152068 27 C 5.934947 6.359264 5.386677 3.419446 3.205523 28 C 7.152011 7.587841 6.567318 4.625093 4.410187 29 C 7.812020 8.592563 7.783154 5.804566 4.807686 30 C 7.400031 8.528877 7.983991 6.014220 4.179610 31 C 6.234122 7.457830 7.044271 5.143847 2.882789 32 H 6.189389 7.691464 7.517420 5.725883 2.873931 33 H 8.152306 9.457725 9.025128 7.064853 4.942852 34 H 8.811402 9.559817 8.705727 6.743194 5.871601 35 H 7.745886 7.896503 6.681183 4.849732 5.287726 36 H 5.640272 5.661228 4.439133 2.531593 3.431815 26 27 28 29 30 26 C 0.000000 27 C 1.399472 0.000000 28 C 2.434093 1.397378 0.000000 29 C 2.821587 2.421274 1.393993 0.000000 30 C 2.436849 2.783814 2.408986 1.397122 0.000000 31 C 1.404560 2.404611 2.780482 2.419089 1.393808 32 H 2.159737 3.393397 3.867502 3.398886 2.146154 33 H 3.416572 3.870692 3.396964 2.158271 1.086928 34 H 3.908170 3.407646 2.157769 1.086583 2.159610 35 H 3.412529 2.152174 1.086958 2.155537 3.397525 36 H 2.153197 1.085412 2.149731 3.399515 3.869086 31 32 33 34 35 31 C 0.000000 32 H 1.087153 0.000000 33 H 2.150593 2.463673 0.000000 34 H 3.404839 4.295633 2.490829 0.000000 35 H 3.867385 4.954400 4.300494 2.489318 0.000000 36 H 3.392254 4.296434 4.955954 4.297374 2.466640 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590713 -0.007073 0.575438 2 6 0 0.509811 1.515777 0.520840 3 6 0 1.023585 2.682890 1.069219 4 6 0 0.496951 3.886192 0.570925 5 6 0 -0.489190 3.898398 -0.423508 6 6 0 -1.007695 2.708669 -0.961736 7 6 0 -0.484463 1.527320 -0.454733 8 6 0 -0.563168 0.002466 -0.539955 9 6 0 -1.882019 -0.670263 -0.202633 10 6 0 -3.098232 -0.108739 -0.613484 11 6 0 -4.312468 -0.743451 -0.346876 12 6 0 -4.335389 -1.957135 0.340681 13 6 0 -3.132463 -2.528004 0.758972 14 6 0 -1.921034 -1.889816 0.489982 15 1 0 -0.996598 -2.345548 0.833429 16 1 0 -3.134698 -3.470784 1.299799 17 1 0 -5.279692 -2.452143 0.550031 18 1 0 -5.241526 -0.283591 -0.673664 19 1 0 -3.099829 0.839495 -1.142350 20 1 0 -0.181596 -0.393709 -1.490495 21 1 0 -1.767724 2.740670 -1.737933 22 1 0 -0.863146 4.852881 -0.784852 23 1 0 0.862735 4.831195 0.964084 24 1 0 1.781459 2.689798 1.848384 25 1 0 0.216294 -0.417754 1.521794 26 6 0 1.894992 -0.687593 0.202492 27 6 0 3.116311 -0.004517 0.220059 28 6 0 4.309775 -0.656181 -0.101880 29 6 0 4.302526 -2.005483 -0.451951 30 6 0 3.089760 -2.698532 -0.480800 31 6 0 1.901690 -2.045087 -0.157996 32 1 0 0.964815 -2.595137 -0.198147 33 1 0 3.068078 -3.749059 -0.758890 34 1 0 5.229915 -2.513121 -0.702783 35 1 0 5.244845 -0.102330 -0.082646 36 1 0 3.136717 1.050110 0.475917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4318535 0.2773139 0.1792841 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1364.0407769848 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.60D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000822 -0.000103 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730274287 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001156203 0.000733780 0.000705252 2 6 -0.000335503 -0.000228327 -0.000594289 3 6 -0.000014178 -0.000120978 0.000813368 4 6 0.000586363 0.000054124 -0.000640358 5 6 -0.000727572 -0.000037927 -0.000489871 6 6 0.000250060 0.000165166 0.000826543 7 6 0.000156508 0.000099876 -0.000580302 8 6 0.001146074 -0.000770915 0.000413402 9 6 0.000108987 0.000151272 -0.000836585 10 6 -0.000307426 -0.000341916 0.000039826 11 6 0.000175849 0.000287261 0.000227120 12 6 0.000234839 0.000253340 -0.000258585 13 6 -0.000336685 -0.000175125 0.000196114 14 6 0.000047616 0.000126041 0.000507489 15 1 0.000042272 0.000089986 -0.000060214 16 1 0.000039697 -0.000040081 -0.000073374 17 1 0.000005310 -0.000122758 0.000004627 18 1 -0.000103516 -0.000034227 -0.000014824 19 1 -0.000000793 0.000045353 0.000041799 20 1 -0.000139385 0.000335576 0.000043058 21 1 -0.000064634 -0.000156275 -0.000002583 22 1 0.000028636 0.000045332 0.000114646 23 1 -0.000001695 -0.000044290 0.000117796 24 1 0.000059296 0.000184696 -0.000037573 25 1 0.000060315 -0.000260598 -0.000154641 26 6 0.000118644 -0.000277111 -0.000740823 27 6 0.000015518 0.000432329 0.000022645 28 6 -0.000161925 -0.000214022 0.000184352 29 6 -0.000113754 -0.000285959 -0.000127807 30 6 0.000163172 0.000196240 0.000179306 31 6 0.000049197 -0.000052423 0.000309192 32 1 0.000044870 -0.000114109 -0.000074631 33 1 -0.000025079 0.000020885 -0.000083277 34 1 -0.000010480 0.000108113 -0.000019416 35 1 0.000098897 0.000048699 -0.000018809 36 1 0.000066710 -0.000101028 0.000061427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156203 RMS 0.000330131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681372 RMS 0.000123110 Search for a local minimum. Step number 12 out of a maximum of 216 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 4 5 6 7 8 9 10 11 12 DE= -1.13D-05 DEPred=-5.97D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.4270D+00 5.6819D-01 Trust test= 1.90D+00 RLast= 1.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -1.72790 0.00000 0.00538 0.01582 0.01704 Eigenvalues --- 0.01902 0.01958 0.02086 0.02600 0.02763 Eigenvalues --- 0.02767 0.02787 0.02824 0.02829 0.02830 Eigenvalues --- 0.02834 0.02848 0.02852 0.02855 0.02859 Eigenvalues --- 0.02861 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02871 0.02881 0.02893 0.02949 0.03729 Eigenvalues --- 0.03883 0.04328 0.05666 0.06935 0.06995 Eigenvalues --- 0.07935 0.10642 0.12867 0.15934 0.15957 Eigenvalues --- 0.15982 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16020 Eigenvalues --- 0.16041 0.16268 0.21213 0.21990 0.21997 Eigenvalues --- 0.22000 0.22000 0.22004 0.22551 0.23451 Eigenvalues --- 0.23513 0.24269 0.24522 0.26358 0.26614 Eigenvalues --- 0.28579 0.31379 0.31461 0.32055 0.32687 Eigenvalues --- 0.33217 0.33233 0.33243 0.33246 0.33252 Eigenvalues --- 0.33257 0.33269 0.33321 0.33406 0.33421 Eigenvalues --- 0.33441 0.33557 0.33596 0.34668 0.38568 Eigenvalues --- 0.46655 0.50363 0.50453 0.50665 0.50820 Eigenvalues --- 0.50970 0.53654 0.54276 0.56043 0.56188 Eigenvalues --- 0.56528 0.56638 0.56714 0.56755 0.56887 Eigenvalues --- 0.57524 0.58225 Eigenvalue 2 is 5.79D-07 Eigenvector: D18 D20 D19 D16 D21 1 -0.41748 -0.40890 -0.39200 -0.38925 -0.38343 D17 D14 D11 D15 D12 1 -0.36377 0.08244 0.08059 0.07490 0.07305 Use linear search instead of GDIIS. RFO step: Lambda=-1.72790115D+00 EMin=-1.72790074D+00 I= 1 Eig= -1.73D+00 Dot1= 4.99D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.99D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.42D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11159323 RMS(Int)= 0.00223760 Iteration 2 RMS(Cart)= 0.00500549 RMS(Int)= 0.00023205 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00023196 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88367 -0.00029 0.00000 0.06390 0.06376 2.94744 R2 3.03278 -0.00068 0.00000 -0.10237 -0.10215 2.93063 R3 2.07392 0.00030 0.00000 0.00811 0.00811 2.08203 R4 2.86799 0.00004 0.00000 -0.11324 -0.11324 2.75475 R5 2.62314 0.00038 0.00000 -0.08281 -0.08290 2.54024 R6 2.63239 -0.00025 0.00000 -0.03465 -0.03505 2.59735 R7 2.65476 -0.00051 0.00000 -0.13532 -0.13523 2.51954 R8 2.05409 0.00007 0.00000 -0.03047 -0.03047 2.02362 R9 2.64664 0.00040 0.00000 -0.06367 -0.06350 2.58314 R10 2.05399 0.00009 0.00000 -0.03478 -0.03478 2.01921 R11 2.65504 -0.00052 0.00000 -0.13985 -0.13976 2.51529 R12 2.05403 0.00009 0.00000 -0.03423 -0.03423 2.01980 R13 2.62285 0.00042 0.00000 -0.07122 -0.07131 2.55154 R14 2.05377 0.00007 0.00000 -0.02182 -0.02182 2.03195 R15 2.88988 -0.00021 0.00000 0.04706 0.04717 2.93706 R16 2.86947 -0.00005 0.00000 -0.11593 -0.11593 2.75354 R17 2.07533 0.00033 0.00000 0.02454 0.02454 2.09986 R18 2.64783 0.00026 0.00000 -0.05878 -0.05859 2.58924 R19 2.65138 -0.00044 0.00000 -0.16690 -0.16681 2.48457 R20 2.63771 -0.00028 0.00000 -0.14016 -0.14007 2.49764 R21 2.05177 0.00005 0.00000 -0.00212 -0.00212 2.04965 R22 2.63635 0.00012 0.00000 -0.04322 -0.04332 2.59303 R23 2.05399 0.00008 0.00000 -0.04197 -0.04197 2.01202 R24 2.63743 -0.00028 0.00000 -0.12859 -0.12877 2.50866 R25 2.05326 0.00009 0.00000 -0.03515 -0.03515 2.01811 R26 2.63696 0.00011 0.00000 -0.05504 -0.05513 2.58184 R27 2.05393 0.00009 0.00000 -0.03882 -0.03882 2.01511 R28 2.05297 0.00010 0.00000 -0.03538 -0.03538 2.01759 R29 2.64462 0.00018 0.00000 -0.01918 -0.01910 2.62552 R30 2.65423 -0.00028 0.00000 -0.16063 -0.16065 2.49358 R31 2.64066 -0.00023 0.00000 -0.14980 -0.14971 2.49095 R32 2.05113 0.00009 0.00000 -0.00379 -0.00379 2.04734 R33 2.63427 0.00005 0.00000 -0.04366 -0.04364 2.59062 R34 2.05405 0.00009 0.00000 -0.04079 -0.04079 2.01326 R35 2.64018 -0.00021 0.00000 -0.12395 -0.12403 2.51615 R36 2.05334 0.00009 0.00000 -0.03570 -0.03570 2.01764 R37 2.63392 0.00006 0.00000 -0.05284 -0.05294 2.58098 R38 2.05400 0.00009 0.00000 -0.03936 -0.03936 2.01464 R39 2.05442 0.00007 0.00000 -0.02157 -0.02157 2.03285 A1 1.50183 0.00004 0.00000 -0.00209 -0.00265 1.49918 A2 1.96731 0.00001 0.00000 0.01190 0.01179 1.97910 A3 2.07630 0.00003 0.00000 0.00641 0.00511 2.08141 A4 1.93503 -0.00003 0.00000 -0.04704 -0.04643 1.88860 A5 2.03730 0.00010 0.00000 0.06986 0.06973 2.10703 A6 1.91485 -0.00011 0.00000 -0.03257 -0.03167 1.88318 A7 2.50701 0.00001 0.00000 0.00976 0.00982 2.51682 A8 1.64202 -0.00001 0.00000 -0.00188 -0.00168 1.64034 A9 2.13399 -0.00000 0.00000 -0.00776 -0.00803 2.12596 A10 2.02784 -0.00003 0.00000 0.00325 0.00324 2.03108 A11 2.14908 -0.00002 0.00000 -0.01330 -0.01337 2.13571 A12 2.10619 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1.50861 0.00005 0.00000 -0.00038 -0.00042 1.50819 D58 3.10354 -0.00000 0.00000 0.00184 0.00187 3.10541 D59 -0.04555 0.00002 0.00000 -0.00482 -0.00474 -0.05029 D60 -0.00356 -0.00002 0.00000 -0.00106 -0.00107 -0.00464 D61 3.13054 0.00000 0.00000 -0.00772 -0.00769 3.12285 D62 -3.10349 -0.00001 0.00000 -0.00227 -0.00225 -3.10574 D63 0.04816 -0.00003 0.00000 0.00373 0.00373 0.05189 D64 0.00343 0.00001 0.00000 0.00093 0.00096 0.00439 D65 -3.12811 -0.00001 0.00000 0.00693 0.00694 -3.12117 D66 0.00153 0.00002 0.00000 -0.00151 -0.00150 0.00002 D67 3.13740 0.00003 0.00000 0.00205 0.00207 3.13947 D68 -3.13260 -0.00000 0.00000 0.00522 0.00527 -3.12733 D69 0.00328 0.00000 0.00000 0.00879 0.00884 0.01212 D70 0.00075 -0.00001 0.00000 0.00405 0.00406 0.00481 D71 3.14047 -0.00004 0.00000 0.00560 0.00559 -3.13713 D72 -3.13510 -0.00001 0.00000 0.00040 0.00045 -3.13465 D73 0.00462 -0.00005 0.00000 0.00195 0.00198 0.00660 D74 -0.00088 -0.00001 0.00000 -0.00419 -0.00419 -0.00507 D75 3.13650 -0.00001 0.00000 -0.00345 -0.00345 3.13305 D76 -3.14060 0.00003 0.00000 -0.00573 -0.00572 3.13687 D77 -0.00322 0.00002 0.00000 -0.00499 -0.00498 -0.00820 D78 -0.00125 0.00001 0.00000 0.00173 0.00174 0.00049 D79 3.13035 0.00003 0.00000 -0.00426 -0.00426 3.12609 D80 -3.13865 0.00001 0.00000 0.00099 0.00100 -3.13766 D81 -0.00705 0.00003 0.00000 -0.00501 -0.00500 -0.01205 D82 3.11978 0.00003 0.00000 0.02318 0.02275 -3.14065 D83 -0.03465 0.00007 0.00000 0.04142 0.04102 0.00637 D84 -0.00827 -0.00000 0.00000 0.01091 0.01102 0.00276 D85 3.12049 0.00004 0.00000 0.02916 0.02929 -3.13341 D86 -3.12090 -0.00004 0.00000 -0.02322 -0.02379 3.13849 D87 0.03334 -0.00008 0.00000 -0.02798 -0.02847 0.00487 D88 0.00740 -0.00002 0.00000 -0.01255 -0.01247 -0.00507 D89 -3.12153 -0.00005 0.00000 -0.01731 -0.01716 -3.13869 D90 0.00332 0.00001 0.00000 -0.00468 -0.00463 -0.00131 D91 3.13941 0.00003 0.00000 0.00925 0.00945 -3.13433 D92 -3.12546 -0.00003 0.00000 -0.02273 -0.02294 3.13479 D93 0.01063 -0.00001 0.00000 -0.00880 -0.00886 0.00177 D94 0.00272 -0.00001 0.00000 -0.00057 -0.00045 0.00227 D95 3.14124 -0.00003 0.00000 0.01191 0.01197 -3.12997 D96 -3.13333 -0.00003 0.00000 -0.01464 -0.01454 3.13531 D97 0.00519 -0.00005 0.00000 -0.00215 -0.00212 0.00307 D98 -0.00358 -0.00001 0.00000 -0.00106 -0.00100 -0.00458 D99 3.13389 0.00001 0.00000 0.00862 0.00855 -3.14075 D100 3.14108 0.00001 0.00000 -0.01353 -0.01342 3.12766 D101 -0.00464 0.00003 0.00000 -0.00385 -0.00387 -0.00851 D102 -0.00156 0.00002 0.00000 0.00777 0.00763 0.00607 D103 3.12742 0.00005 0.00000 0.01260 0.01235 3.13977 D104 -3.13905 0.00000 0.00000 -0.00187 -0.00187 -3.14091 D105 -0.01006 0.00004 0.00000 0.00295 0.00286 -0.00721 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.413675 0.001800 NO RMS Displacement 0.112707 0.001200 NO Predicted change in Energy=-3.115665D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090702 0.052864 -0.024035 2 6 0 0.019870 0.052337 1.531758 3 6 0 0.877708 0.128641 2.563874 4 6 0 0.344720 0.054204 3.783719 5 6 0 -1.000932 -0.084083 3.980247 6 6 0 -1.858330 -0.166166 2.965468 7 6 0 -1.332623 -0.099639 1.723580 8 6 0 -1.616517 -0.116570 0.195599 9 6 0 -2.291653 -1.266057 -0.392655 10 6 0 -3.309021 -1.885449 0.284598 11 6 0 -3.946792 -2.902088 -0.269095 12 6 0 -3.591278 -3.337667 -1.520789 13 6 0 -2.600859 -2.735892 -2.168291 14 6 0 -1.946206 -1.685386 -1.589929 15 1 0 -1.141002 -1.213985 -2.108901 16 1 0 -2.309339 -3.069358 -3.138301 17 1 0 -4.111020 -4.156719 -1.967462 18 1 0 -4.736745 -3.387930 0.253925 19 1 0 -3.575839 -1.544253 1.278989 20 1 0 -2.121958 0.814585 -0.139432 21 1 0 -2.913047 -0.274093 3.144664 22 1 0 -1.367642 -0.129792 4.983161 23 1 0 0.980481 0.110057 4.640701 24 1 0 1.932581 0.249603 2.424816 25 1 0 0.294382 -0.868116 -0.490282 26 6 0 0.432164 1.187617 -0.775025 27 6 0 1.322840 2.014295 -0.101503 28 6 0 1.841158 3.063259 -0.708586 29 6 0 1.502724 3.339535 -2.008007 30 6 0 0.648378 2.548450 -2.653870 31 6 0 0.113143 1.459933 -2.026133 32 1 0 -0.577033 0.831060 -2.560348 33 1 0 0.381815 2.757533 -3.664711 34 1 0 1.930285 4.182904 -2.503871 35 1 0 2.529170 3.692998 -0.193716 36 1 0 1.589149 1.784347 0.923177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559718 0.000000 3 C 2.764206 1.344237 0.000000 4 C 3.832569 2.275271 1.333281 0.000000 5 C 4.108716 2.656265 2.362340 1.366940 0.000000 6 C 3.479887 2.372952 2.781024 2.360408 1.331032 7 C 2.149368 1.374456 2.375661 2.661074 2.280965 8 C 1.550825 2.119342 3.448189 4.092702 3.834521 9 C 2.592223 3.284001 4.553141 5.112303 4.710126 10 C 3.769600 4.048695 5.174974 5.418110 4.714871 11 C 4.864280 5.263658 6.362926 6.601668 5.888645 12 C 5.098039 5.818123 6.976504 7.425273 6.896166 13 C 4.321560 5.322857 6.534475 7.203297 6.884502 14 C 2.986039 4.077997 5.340343 6.095129 5.872356 15 H 2.656068 4.025617 5.264281 6.207949 6.194676 16 H 4.936524 6.081089 7.273188 8.044565 7.829273 17 H 6.136811 6.857473 7.986534 8.406044 7.850748 18 H 5.788095 6.007801 7.015997 7.080184 6.225526 19 H 4.049054 3.942349 4.927838 4.919301 4.007373 20 H 2.172449 2.821582 4.095898 4.696146 4.363033 21 H 4.255959 3.363038 3.856077 3.336047 2.095349 22 H 5.170682 3.724318 3.310790 2.098737 1.068832 23 H 4.786488 3.254479 2.079452 1.068518 2.097590 24 H 3.182649 2.120125 1.070853 2.099072 3.337096 25 H 1.101762 2.238579 3.265220 4.372676 4.719976 26 C 1.457751 2.603861 3.531032 4.698342 5.126753 27 C 2.418949 2.866104 3.295158 4.460227 5.144297 28 C 3.641864 4.171557 4.499913 5.610218 6.322056 29 C 4.156604 5.053164 5.621617 6.758584 7.338163 30 C 3.700029 4.913765 5.756120 6.910573 7.325432 31 C 2.455563 3.827351 4.839945 5.981980 6.300933 32 H 2.697219 4.208092 5.372831 6.457578 6.617897 33 H 4.559937 5.869615 6.778809 7.923917 8.272373 34 H 5.224098 6.082563 6.574725 7.687260 8.297168 35 H 4.488106 4.746394 4.799611 5.816582 6.644541 36 H 2.591745 2.415133 2.437088 3.567170 4.420998 6 7 8 9 10 6 C 0.000000 7 C 1.350214 0.000000 8 C 2.780846 1.554223 0.000000 9 C 3.560129 2.599754 1.457111 0.000000 10 C 3.499643 3.027530 2.449780 1.370166 0.000000 11 C 4.723276 4.319532 3.661315 2.330525 1.321697 12 C 5.760906 5.110019 4.149836 2.693192 2.334102 13 C 5.788810 4.868770 3.663025 2.325706 2.690987 14 C 4.802853 3.724302 2.399581 1.314776 2.326186 15 H 5.230841 3.995798 2.596374 2.066933 3.298486 16 H 6.774063 5.780234 4.507089 3.284932 3.757292 17 H 6.732973 6.148430 5.217680 3.761122 3.297521 18 H 5.100735 4.955885 4.521175 3.301346 2.072869 19 H 2.773657 2.704920 2.655363 2.126245 1.084629 20 H 3.266769 2.220286 1.111201 2.102853 2.979783 21 H 1.075261 2.132523 3.225335 3.725956 3.306545 22 H 2.076820 3.259908 4.794044 5.571740 5.378455 23 H 3.307801 3.728808 5.153124 6.159157 6.430979 24 H 3.851776 3.357865 4.207088 5.299012 6.050898 25 H 4.131478 2.852874 2.164899 2.618294 3.823600 26 C 4.590248 3.318814 2.615360 3.685906 4.956107 27 C 4.927531 3.853716 3.642619 4.889789 6.067224 28 C 6.133031 5.098259 4.783762 5.993573 7.211135 29 C 6.951408 5.813076 5.150748 6.182082 7.463872 30 C 6.725302 5.486238 4.511270 5.320464 6.629861 31 C 5.607761 4.310784 3.226946 3.985263 5.314345 32 H 5.759412 4.448501 3.094152 3.469398 4.789249 33 H 7.584559 6.335330 5.211122 5.834643 7.125769 34 H 7.948691 6.845297 6.192933 7.209242 8.488274 35 H 6.642571 5.742261 5.643677 6.918969 8.089025 36 H 4.456519 3.567464 3.797255 5.108522 6.153637 11 12 13 14 15 11 C 0.000000 12 C 1.372173 0.000000 13 C 2.333688 1.327524 0.000000 14 C 2.688366 2.332611 1.366249 0.000000 15 H 3.755933 3.295414 2.109719 1.067663 0.000000 16 H 3.307805 2.081274 1.066350 2.108246 2.422207 17 H 2.117905 1.067939 2.083187 3.307029 4.183384 18 H 1.064716 2.112873 3.294585 3.753074 4.820618 19 H 2.092339 3.324956 3.775490 3.302471 4.185129 20 H 4.142522 4.616086 4.117220 2.895632 2.992687 21 H 4.430433 5.622450 5.863907 5.034173 5.623476 22 H 6.474861 7.585275 7.710762 6.779389 7.178034 23 H 7.580048 8.411406 8.202914 7.114061 7.197979 24 H 7.194257 7.677847 7.110689 5.908244 5.669532 25 H 4.708876 4.717942 3.832326 2.626287 2.190862 26 C 6.013061 6.101020 5.151149 3.817703 3.165717 27 C 7.208878 7.403137 6.498562 5.156521 4.530116 28 C 8.323394 8.434625 7.449323 6.137632 5.398979 29 C 8.466339 8.412566 7.333205 6.108988 5.266309 30 C 7.517386 7.341997 6.222346 5.078307 4.201760 31 C 6.212687 6.082358 4.999096 3.784736 2.954584 32 H 5.526438 5.248299 4.119797 3.024707 2.168888 33 H 7.892930 7.585073 6.427545 5.428069 4.529069 34 H 9.472664 9.381530 8.277295 7.092200 6.222155 35 H 9.243317 9.415480 8.458532 7.134803 6.420013 36 H 7.350566 7.684063 6.895354 5.554591 5.063320 16 17 18 19 20 16 H 0.000000 17 H 2.408168 0.000000 18 H 4.183418 2.432516 0.000000 19 H 4.841737 4.201291 2.407821 0.000000 20 H 4.910533 5.657908 4.965176 3.112845 0.000000 21 H 6.903160 6.530219 4.623659 2.352306 3.549131 22 H 8.688267 8.488429 6.658227 4.538472 5.263250 23 H 9.024659 9.369983 8.010392 5.898975 5.742052 24 H 7.743234 8.673690 7.900907 5.905382 4.830514 25 H 4.317040 5.692498 5.675874 4.308839 2.965346 26 C 5.587732 7.115079 6.979397 5.267464 2.658320 27 C 6.946827 8.431492 8.125819 6.210159 3.647927 28 C 7.793532 9.441466 9.263535 7.384002 4.592032 29 C 7.542102 9.365340 9.450190 7.774801 4.796380 30 C 6.367301 8.251201 8.526161 7.075423 4.123523 31 C 5.255455 7.028071 7.226469 5.792888 2.995295 32 H 4.306759 6.141541 6.559209 5.419914 2.871916 33 H 6.439881 8.418616 8.906294 7.655622 4.740413 34 H 8.424501 10.311858 10.458119 8.799305 5.775536 35 H 8.821066 10.433425 10.155464 8.177334 5.470027 36 H 7.433187 8.726052 8.198614 6.154940 3.980187 21 22 23 24 25 21 H 0.000000 22 H 2.406070 0.000000 23 H 4.188705 2.385054 0.000000 24 H 4.926718 4.192915 2.415805 0.000000 25 H 4.883983 5.767671 5.268258 3.525733 0.000000 26 C 5.356397 6.175076 5.549043 3.656516 2.079928 27 C 5.806639 6.139186 5.121702 3.141371 3.084991 28 C 6.970503 7.272410 6.170660 4.212271 4.230353 29 C 7.688131 8.315747 7.409965 5.420552 4.633347 30 C 7.367054 8.340357 7.698495 5.720746 4.059476 31 C 6.237132 7.338266 6.857195 4.958448 2.794906 32 H 6.263025 7.645445 7.402757 5.611428 2.816334 33 H 8.149506 9.283476 8.737700 6.765865 4.819748 34 H 8.673444 9.248314 8.278594 6.305777 5.678338 35 H 7.516669 7.523225 6.213493 4.366875 5.087827 36 H 5.426043 5.374942 4.122343 2.174467 3.272591 26 27 28 29 30 26 C 0.000000 27 C 1.389364 0.000000 28 C 2.346852 1.318154 0.000000 29 C 2.701314 2.328815 1.370898 0.000000 30 C 2.329951 2.693473 2.339206 1.331489 0.000000 31 C 1.319546 2.339848 2.700486 2.337556 1.365796 32 H 2.081583 3.324979 3.776160 3.304983 2.111825 33 H 3.288990 3.759572 3.310865 2.083226 1.066101 34 H 3.768955 3.292906 2.117687 1.067690 2.082601 35 H 3.318477 2.069246 1.065374 2.114280 3.301473 36 H 2.139764 1.083404 2.088486 3.319325 3.776793 31 32 33 34 35 31 C 0.000000 32 H 1.075736 0.000000 33 H 2.107341 2.418740 0.000000 34 H 3.308294 4.186250 2.403537 0.000000 35 H 3.765836 4.841501 4.187366 2.436286 0.000000 36 H 3.313951 4.211418 4.842877 4.196917 2.402923 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556137 -0.088660 0.499735 2 6 0 0.547530 1.470748 0.469867 3 6 0 1.128164 2.574100 0.972309 4 6 0 0.648341 3.742526 0.545474 5 6 0 -0.372909 3.820254 -0.359805 6 6 0 -0.958420 2.734262 -0.859250 7 6 0 -0.488156 1.543309 -0.430810 8 6 0 -0.610962 -0.003602 -0.517960 9 6 0 -1.881006 -0.638726 -0.191192 10 6 0 -3.059885 -0.048629 -0.564534 11 6 0 -4.208836 -0.647247 -0.302905 12 6 0 -4.222261 -1.858408 0.341895 13 6 0 -3.076128 -2.421099 0.705322 14 6 0 -1.892181 -1.796727 0.431340 15 1 0 -0.973897 -2.246612 0.738360 16 1 0 -3.072706 -3.358316 1.213964 17 1 0 -5.151880 -2.341798 0.548382 18 1 0 -5.127653 -0.191844 -0.589266 19 1 0 -3.042234 0.914990 -1.062075 20 1 0 -0.249827 -0.390730 -1.494935 21 1 0 -1.759872 2.820238 -1.570916 22 1 0 -0.707712 4.787088 -0.668901 23 1 0 1.073241 4.651944 0.911740 24 1 0 1.937169 2.527996 1.672390 25 1 0 0.163881 -0.510385 1.438971 26 6 0 1.783854 -0.800812 0.167184 27 6 0 2.957583 -0.058661 0.210826 28 6 0 4.111472 -0.627088 -0.077205 29 6 0 4.155254 -1.953899 -0.419285 30 6 0 3.030767 -2.665608 -0.462428 31 6 0 1.835264 -2.077744 -0.161455 32 1 0 0.935021 -2.665197 -0.202328 33 1 0 3.058312 -3.697993 -0.726992 34 1 0 5.090715 -2.417692 -0.642378 35 1 0 5.011921 -0.059103 -0.037119 36 1 0 2.913786 0.987678 0.488352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4566792 0.2947438 0.1889496 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1403.8032331314 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 2.67D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.003319 -0.001853 0.008479 Ang= -1.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.664623862 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004520285 -0.036420720 0.023742263 2 6 -0.013638371 -0.004401292 -0.055065972 3 6 0.047468783 0.004926666 -0.026730101 4 6 0.004670793 0.000124150 0.052761318 5 6 0.012872952 0.000286158 0.052580505 6 6 -0.058285113 -0.006026487 -0.020817483 7 6 0.002582417 0.000889338 -0.051895365 8 6 -0.007932989 0.039498556 0.023913559 9 6 -0.002617480 0.027572231 0.049131730 10 6 0.005286586 0.033880147 0.045143290 11 6 -0.034847280 -0.038874704 -0.005794080 12 6 -0.035468795 -0.032650560 0.005378221 13 6 0.026966164 0.003560159 -0.038451010 14 6 0.027237793 -0.009586551 -0.056011966 15 1 0.009649288 0.005033410 -0.008525829 16 1 0.004468553 -0.004849267 -0.014686926 17 1 -0.007183642 -0.011425347 -0.005484992 18 1 -0.012897236 -0.008384844 0.008118081 19 1 -0.000602065 0.000751720 0.000965447 20 1 0.000039650 -0.004275457 0.004367385 21 1 -0.009578874 -0.000665183 0.001720537 22 1 -0.004620452 -0.000566408 0.013519048 23 1 0.008555045 0.000728783 0.011820509 24 1 0.012901339 -0.000057599 -0.000462231 25 1 0.002802155 -0.001519742 0.006557368 26 6 0.015534016 -0.004933497 0.063705099 27 6 -0.011717455 -0.039113656 0.037402638 28 6 0.030817706 0.044833773 -0.009200655 29 6 0.026839842 0.036105947 0.000497755 30 6 -0.019750696 -0.007986615 -0.035885686 31 6 -0.029613910 -0.009629549 -0.052368939 32 1 -0.006384511 -0.004784941 -0.004861807 33 1 -0.004299450 0.002879858 -0.015240453 34 1 0.005866740 0.012257946 -0.006082254 35 1 0.010933473 0.010862482 0.007411560 36 1 -0.000575260 0.001961096 -0.001170566 ------------------------------------------------------------------- Cartesian Forces: Max 0.063705099 RMS 0.023736793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093358956 RMS 0.018897834 Search for a local minimum. Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 13 12 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00346 0.01535 0.01572 0.01866 Eigenvalues --- 0.01937 0.01989 0.02525 0.02764 0.02768 Eigenvalues --- 0.02786 0.02807 0.02824 0.02830 0.02835 Eigenvalues --- 0.02848 0.02851 0.02855 0.02859 0.02861 Eigenvalues --- 0.02862 0.02864 0.02865 0.02868 0.02870 Eigenvalues --- 0.02880 0.02892 0.02923 0.03608 0.03812 Eigenvalues --- 0.04022 0.05173 0.07046 0.07196 0.07703 Eigenvalues --- 0.10720 0.12251 0.15801 0.15939 0.15979 Eigenvalues --- 0.15989 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16018 0.16025 Eigenvalues --- 0.16049 0.21384 0.21936 0.21995 0.21999 Eigenvalues --- 0.22000 0.22003 0.22365 0.22741 0.23475 Eigenvalues --- 0.23604 0.24497 0.25285 0.26495 0.28550 Eigenvalues --- 0.30924 0.31424 0.32043 0.32447 0.32984 Eigenvalues --- 0.33233 0.33241 0.33246 0.33252 0.33253 Eigenvalues --- 0.33263 0.33278 0.33372 0.33410 0.33436 Eigenvalues --- 0.33452 0.33585 0.33863 0.35616 0.45202 Eigenvalues --- 0.47451 0.50072 0.50181 0.50196 0.50357 Eigenvalues --- 0.50715 0.54161 0.55009 0.56094 0.56525 Eigenvalues --- 0.56622 0.56693 0.56714 0.56880 0.57481 Eigenvalues --- 0.57719 0.65651 RFO step: Lambda=-8.45417294D-05 EMin= 7.01174065D-07 Quartic linear search produced a step of -0.99570. Iteration 1 RMS(Cart)= 0.18081884 RMS(Int)= 0.01716458 Iteration 2 RMS(Cart)= 0.05770682 RMS(Int)= 0.00139149 Iteration 3 RMS(Cart)= 0.00252632 RMS(Int)= 0.00024816 Iteration 4 RMS(Cart)= 0.00000456 RMS(Int)= 0.00024815 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94744 -0.01106 -0.06349 -0.00585 -0.06925 2.87819 R2 2.93063 0.02396 0.10171 0.00855 0.11060 3.04123 R3 2.08203 -0.00053 -0.00808 -0.00156 -0.00964 2.07239 R4 2.75475 0.04751 0.11275 0.00318 0.11593 2.87068 R5 2.54024 0.05549 0.08254 0.00198 0.08453 2.62477 R6 2.59735 0.02256 0.03490 -0.00337 0.03117 2.62851 R7 2.51954 0.07344 0.13464 -0.00249 0.13215 2.65169 R8 2.02362 0.01276 0.03034 0.00037 0.03071 2.05433 R9 2.58314 0.03812 0.06323 0.00278 0.06599 2.64913 R10 2.01921 0.01461 0.03463 0.00040 0.03503 2.05424 R11 2.51529 0.07648 0.13916 -0.00231 0.13684 2.65212 R12 2.01980 0.01429 0.03408 0.00043 0.03451 2.05431 R13 2.55154 0.04749 0.07101 0.00236 0.07337 2.62490 R14 2.03195 0.00975 0.02172 0.00017 0.02190 2.05385 R15 2.93706 -0.01074 -0.04697 0.00029 -0.04679 2.89026 R16 2.75354 0.04502 0.11543 0.00354 0.11898 2.87252 R17 2.09986 -0.00492 -0.02443 0.00028 -0.02416 2.07571 R18 2.58924 0.04417 0.05834 0.00169 0.06003 2.64927 R19 2.48457 0.09336 0.16609 -0.00256 0.16353 2.64810 R20 2.49764 0.07756 0.13947 -0.00140 0.13807 2.63571 R21 2.04965 0.00127 0.00211 0.00029 0.00240 2.05205 R22 2.59303 0.03656 0.04313 0.00052 0.04364 2.63668 R23 2.01202 0.01738 0.04179 0.00038 0.04217 2.05419 R24 2.50866 0.06900 0.12822 -0.00135 0.12687 2.63552 R25 2.01811 0.01455 0.03500 0.00037 0.03537 2.05348 R26 2.58184 0.04348 0.05489 0.00063 0.05552 2.63736 R27 2.01511 0.01610 0.03865 0.00042 0.03907 2.05418 R28 2.01759 0.01364 0.03522 -0.00032 0.03490 2.05249 R29 2.62552 0.03114 0.01902 -0.00061 0.01841 2.64393 R30 2.49358 0.08443 0.15996 0.00080 0.16077 2.65435 R31 2.49095 0.08215 0.14907 0.00103 0.15010 2.64104 R32 2.04734 -0.00166 0.00378 0.00050 0.00427 2.05161 R33 2.59062 0.03615 0.04346 -0.00141 0.04205 2.63267 R34 2.01326 0.01706 0.04061 0.00043 0.04104 2.05431 R35 2.51615 0.06251 0.12350 0.00122 0.12471 2.64086 R36 2.01764 0.01486 0.03555 0.00044 0.03599 2.05363 R37 2.58098 0.04335 0.05271 -0.00201 0.05070 2.63168 R38 2.01464 0.01609 0.03919 0.00045 0.03964 2.05428 R39 2.03285 0.00931 0.02148 0.00069 0.02218 2.05502 A1 1.49918 0.00220 0.00264 -0.00241 -0.00037 1.49881 A2 1.97910 -0.00452 -0.01174 0.01335 0.00137 1.98047 A3 2.08141 0.00415 -0.00508 -0.00980 -0.01588 2.06552 A4 1.88860 0.00117 0.04623 0.01670 0.06324 1.95185 A5 2.10703 -0.00650 -0.06943 -0.01523 -0.08539 2.02164 A6 1.88318 0.00254 0.03153 -0.00016 0.03213 1.91530 A7 2.51682 -0.00040 -0.00978 -0.00723 -0.01700 2.49983 A8 1.64034 -0.00238 0.00168 0.00490 0.00662 1.64696 A9 2.12596 0.00279 0.00799 0.00234 0.01029 2.13625 A10 2.03108 0.00197 -0.00322 -0.00150 -0.00471 2.02637 A11 2.13571 0.00026 0.01331 -0.00315 0.01022 2.14593 A12 2.11637 -0.00223 -0.01013 0.00460 -0.00548 2.11089 A13 2.13025 -0.00634 -0.00873 -0.00033 -0.00911 2.12114 A14 2.08635 0.00335 -0.00317 0.00154 -0.00161 2.08475 A15 2.06656 0.00299 0.01193 -0.00122 0.01074 2.07730 A16 2.13029 -0.00531 -0.00736 0.00113 -0.00629 2.12400 A17 2.06801 0.00235 0.01018 -0.00151 0.00870 2.07671 A18 2.08488 0.00297 -0.00281 0.00038 -0.00241 2.08247 A19 2.03464 0.00209 -0.00635 -0.00077 -0.00715 2.02749 A20 2.10713 -0.00114 -0.00490 0.00002 -0.00486 2.10227 A21 2.14140 -0.00095 0.01121 0.00079 0.01202 2.15342 A22 2.11407 0.00480 0.01755 -0.00097 0.01661 2.13068 A23 1.61455 0.00329 0.02370 -0.00068 0.02285 1.63740 A24 2.55456 -0.00809 -0.04124 0.00170 -0.03953 2.51503 A25 1.52911 -0.00310 -0.02806 -0.00176 -0.02996 1.49916 A26 2.07702 0.00291 -0.01974 -0.00087 -0.02185 2.05517 A27 1.88943 0.00139 0.03833 0.00899 0.04767 1.93711 A28 2.08303 -0.00094 -0.01824 -0.01681 -0.03530 2.04772 A29 1.95020 0.00139 0.02120 0.01375 0.03488 1.98509 A30 1.90560 -0.00139 0.00596 -0.00072 0.00554 1.91114 A31 2.09567 0.00090 0.01167 -0.00657 0.00509 2.10076 A32 2.09151 0.01193 0.02476 0.00787 0.03261 2.12412 A33 2.09558 -0.01284 -0.03652 -0.00138 -0.03789 2.05769 A34 2.09317 0.00534 0.02069 0.00112 0.02181 2.11498 A35 2.08704 -0.00272 0.00055 -0.00013 0.00041 2.08745 A36 2.10289 -0.00262 -0.02118 -0.00094 -0.02214 2.08075 A37 2.09589 0.00224 0.00314 -0.00046 0.00268 2.09857 A38 2.09811 -0.00051 -0.01087 0.00013 -0.01074 2.08737 A39 2.08918 -0.00173 0.00772 0.00033 0.00805 2.09723 A40 2.08786 0.00063 -0.00565 -0.00041 -0.00607 2.08179 A41 2.09312 -0.00089 0.00769 0.00040 0.00809 2.10122 A42 2.10221 0.00026 -0.00205 0.00001 -0.00203 2.10018 A43 2.09388 0.00149 0.00444 0.00039 0.00482 2.09870 A44 2.10121 -0.00056 -0.00430 -0.00012 -0.00442 2.09679 A45 2.08809 -0.00093 -0.00014 -0.00027 -0.00040 2.08769 A46 2.09997 0.00314 0.01391 0.00078 0.01467 2.11464 A47 2.09437 0.00061 -0.00338 0.00101 -0.00239 2.09198 A48 2.08874 -0.00374 -0.01046 -0.00171 -0.01219 2.07655 A49 2.03015 0.02840 0.09653 0.00829 0.10482 2.13497 A50 2.16806 -0.01642 -0.07272 -0.00794 -0.08065 2.08741 A51 2.08498 -0.01197 -0.02388 -0.00032 -0.02418 2.06080 A52 2.09706 0.00513 0.01449 -0.00062 0.01389 2.11095 A53 2.08264 -0.00134 0.00438 -0.00144 0.00295 2.08559 A54 2.10347 -0.00379 -0.01893 0.00204 -0.01687 2.08659 A55 2.09421 0.00228 0.00572 0.00055 0.00628 2.10049 A56 2.09641 -0.00001 -0.01001 -0.00063 -0.01063 2.08578 A57 2.09253 -0.00227 0.00430 0.00007 0.00438 2.09691 A58 2.09260 -0.00250 -0.00984 -0.00002 -0.00988 2.08272 A59 2.09502 0.00049 0.00599 0.00051 0.00651 2.10153 A60 2.09553 0.00201 0.00388 -0.00049 0.00340 2.09893 A61 2.09674 0.00107 0.00063 -0.00053 0.00010 2.09684 A62 2.09883 -0.00015 -0.00207 -0.00031 -0.00237 2.09646 A63 2.08760 -0.00092 0.00145 0.00082 0.00228 2.08989 A64 2.10076 0.00599 0.01287 0.00092 0.01379 2.11456 A65 2.10055 -0.00245 -0.01259 -0.00103 -0.01361 2.08693 A66 2.08185 -0.00354 -0.00033 0.00014 -0.00018 2.08167 D1 3.12953 0.00050 -0.01720 -0.02122 -0.03794 3.09160 D2 0.00131 -0.00048 -0.00878 -0.02256 -0.03094 -0.02962 D3 1.24321 -0.00143 -0.06780 -0.03929 -0.10701 1.13620 D4 -1.88501 -0.00241 -0.05938 -0.04063 -0.10001 -1.98501 D5 -1.00418 -0.00465 -0.09823 -0.04344 -0.14146 -1.14564 D6 2.15079 -0.00562 -0.08981 -0.04477 -0.13446 2.01632 D7 -0.00116 0.00041 0.00796 0.01992 0.02809 0.02693 D8 -2.13975 0.00260 0.05130 0.04118 0.09261 -2.04714 D9 1.95574 0.00095 0.02376 0.03466 0.05866 2.01440 D10 1.97621 -0.00357 -0.00014 0.03427 0.03447 2.01068 D11 -0.16238 -0.00138 0.04319 0.05554 0.09899 -0.06339 D12 -2.35008 -0.00303 0.01565 0.04902 0.06504 -2.28504 D13 -2.12741 -0.00414 0.02967 0.03756 0.06691 -2.06051 D14 2.01718 -0.00196 0.07300 0.05882 0.13143 2.14861 D15 -0.17051 -0.00360 0.04547 0.05230 0.09748 -0.07303 D16 0.30688 0.00001 0.05018 -0.29401 -0.24446 0.06243 D17 -2.83662 -0.00036 0.03834 -0.27582 -0.23792 -3.07454 D18 2.11748 0.00143 0.00229 -0.31563 -0.31306 1.80442 D19 -1.02603 0.00106 -0.00956 -0.29744 -0.30652 -1.33254 D20 -1.98361 0.00024 0.03948 -0.30445 -0.26491 -2.24853 D21 1.15607 -0.00014 0.02764 -0.28626 -0.25838 0.89769 D22 -3.13037 -0.00082 -0.00061 -0.00885 -0.00967 -3.14004 D23 0.01857 -0.00145 -0.02013 0.00009 -0.02011 -0.00154 D24 -0.00447 0.00029 -0.01062 -0.00730 -0.01804 -0.02251 D25 -3.13872 -0.00033 -0.03014 0.00164 -0.02847 3.11599 D26 -3.13973 0.00042 0.00586 0.01241 0.01859 -3.12114 D27 -0.00131 0.00046 0.00915 0.02247 0.03247 0.03116 D28 0.01107 -0.00023 0.01193 0.01160 0.02384 0.03490 D29 -3.13370 -0.00019 0.01522 0.02166 0.03771 -3.09599 D30 -0.00667 -0.00014 0.00561 0.00012 0.00565 -0.00102 D31 -3.14091 -0.00030 -0.00046 0.00128 0.00077 -3.14014 D32 3.12767 0.00048 0.02472 -0.00875 0.01593 -3.13959 D33 -0.00657 0.00033 0.01865 -0.00759 0.01105 0.00448 D34 0.01199 -0.00022 -0.00176 0.00322 0.00148 0.01347 D35 -3.13278 -0.00005 -0.00121 0.00350 0.00228 -3.13050 D36 -3.13687 -0.00006 0.00423 0.00208 0.00629 -3.13059 D37 0.00154 0.00011 0.00478 0.00235 0.00709 0.00863 D38 -0.00522 0.00018 0.00208 0.00076 0.00281 -0.00241 D39 -3.14095 0.00020 0.00689 -0.00569 0.00116 -3.13979 D40 3.13958 0.00001 0.00152 0.00048 0.00199 3.14157 D41 0.00385 0.00003 0.00633 -0.00596 0.00033 0.00418 D42 -0.00585 -0.00005 -0.00713 -0.00786 -0.01518 -0.02103 D43 3.14146 -0.00020 -0.01306 -0.02598 -0.03911 3.10235 D44 3.12976 -0.00008 -0.01216 -0.00128 -0.01354 3.11622 D45 -0.00612 -0.00023 -0.01808 -0.01940 -0.03747 -0.04359 D46 0.00131 -0.00048 -0.00877 -0.02257 -0.03079 -0.02948 D47 2.13462 0.00071 -0.05380 -0.02985 -0.08303 2.05159 D48 -1.89618 -0.00084 -0.04052 -0.03282 -0.07313 -1.96932 D49 3.13801 -0.00034 -0.00369 -0.00705 -0.01043 3.12758 D50 -1.01188 0.00085 -0.04873 -0.01433 -0.06266 -1.07454 D51 1.24051 -0.00070 -0.03544 -0.01730 -0.05277 1.18774 D52 2.50135 -0.00161 -0.03854 0.03626 -0.00204 2.49931 D53 -0.67171 -0.00209 -0.04269 0.03339 -0.00910 -0.68081 D54 0.67055 0.00115 0.02491 0.05143 0.07612 0.74667 D55 -2.50251 0.00067 0.02076 0.04857 0.06906 -2.43345 D56 -1.60193 0.00141 0.00457 0.04750 0.05212 -1.54982 D57 1.50819 0.00094 0.00042 0.04463 0.04506 1.55325 D58 3.10541 -0.00003 -0.00187 0.00132 -0.00050 3.10491 D59 -0.05029 0.00022 0.00472 0.00590 0.01068 -0.03961 D60 -0.00464 -0.00000 0.00107 0.00402 0.00505 0.00041 D61 3.12285 0.00025 0.00766 0.00860 0.01623 3.13907 D62 -3.10574 0.00025 0.00224 -0.00236 -0.00009 -3.10583 D63 0.05189 -0.00012 -0.00371 -0.00731 -0.01101 0.04088 D64 0.00439 0.00003 -0.00096 -0.00532 -0.00624 -0.00185 D65 -3.12117 -0.00034 -0.00691 -0.01027 -0.01716 -3.13832 D66 0.00002 0.00009 0.00150 0.00073 0.00220 0.00222 D67 3.13947 -0.00002 -0.00206 0.00001 -0.00208 3.13739 D68 -3.12733 -0.00017 -0.00525 -0.00389 -0.00913 -3.13645 D69 0.01212 -0.00027 -0.00881 -0.00462 -0.01341 -0.00129 D70 0.00481 -0.00014 -0.00404 -0.00415 -0.00821 -0.00340 D71 -3.13713 -0.00017 -0.00557 -0.00563 -0.01120 3.13485 D72 -3.13465 -0.00003 -0.00044 -0.00343 -0.00388 -3.13853 D73 0.00660 -0.00006 -0.00197 -0.00491 -0.00688 -0.00028 D74 -0.00507 0.00017 0.00417 0.00287 0.00705 0.00198 D75 3.13305 0.00015 0.00344 0.00380 0.00726 3.14030 D76 3.13687 0.00020 0.00569 0.00436 0.01004 -3.13628 D77 -0.00820 0.00018 0.00496 0.00528 0.01024 0.00204 D78 0.00049 -0.00014 -0.00173 0.00187 0.00018 0.00066 D79 3.12609 0.00027 0.00424 0.00682 0.01109 3.13718 D80 -3.13766 -0.00012 -0.00099 0.00095 -0.00002 -3.13767 D81 -0.01205 0.00029 0.00498 0.00591 0.01090 -0.00115 D82 -3.14065 -0.00066 -0.02266 0.01992 -0.00197 3.14057 D83 0.00637 -0.00095 -0.04084 0.02272 -0.01749 -0.01112 D84 0.00276 -0.00030 -0.01098 0.00266 -0.00834 -0.00558 D85 -3.13341 -0.00058 -0.02916 0.00546 -0.02386 3.12591 D86 3.13849 0.00064 0.02369 -0.02287 0.00175 3.14024 D87 0.00487 0.00063 0.02835 -0.02727 0.00188 0.00675 D88 -0.00507 0.00029 0.01242 -0.00413 0.00815 0.00308 D89 -3.13869 0.00028 0.01708 -0.00853 0.00828 -3.13041 D90 -0.00131 0.00019 0.00461 0.00062 0.00533 0.00402 D91 -3.13433 -0.00023 -0.00941 0.00202 -0.00744 3.14141 D92 3.13479 0.00048 0.02284 -0.00223 0.02092 -3.12748 D93 0.00177 0.00006 0.00882 -0.00083 0.00815 0.00992 D94 0.00227 -0.00017 0.00044 -0.00241 -0.00206 0.00021 D95 -3.12997 -0.00045 -0.01192 -0.00282 -0.01482 3.13840 D96 3.13531 0.00027 0.01448 -0.00380 0.01072 -3.13716 D97 0.00307 -0.00002 0.00211 -0.00421 -0.00204 0.00103 D98 -0.00458 0.00017 0.00100 0.00095 0.00188 -0.00270 D99 -3.14075 -0.00012 -0.00851 0.00423 -0.00417 3.13827 D100 3.12766 0.00044 0.01336 0.00136 0.01463 -3.14089 D101 -0.00851 0.00015 0.00385 0.00465 0.00858 0.00007 D102 0.00607 -0.00023 -0.00760 0.00237 -0.00504 0.00103 D103 3.13977 -0.00021 -0.01230 0.00671 -0.00523 3.13454 D104 -3.14091 0.00006 0.00186 -0.00090 0.00097 -3.13994 D105 -0.00721 0.00008 -0.00284 0.00345 0.00078 -0.00643 Item Value Threshold Converged? Maximum Force 0.093359 0.000450 NO RMS Force 0.018898 0.000300 NO Maximum Displacement 1.000265 0.001800 NO RMS Displacement 0.216193 0.001200 NO Predicted change in Energy=-4.348911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013463 0.012361 -0.016309 2 6 0 0.103922 -0.057718 1.502457 3 6 0 0.999902 -0.118324 2.562067 4 6 0 0.435421 -0.170496 3.845672 5 6 0 -0.953308 -0.160239 4.036833 6 6 0 -1.846231 -0.113469 2.955098 7 6 0 -1.274233 -0.075114 1.689880 8 6 0 -1.580979 -0.054946 0.191630 9 6 0 -2.320187 -1.251255 -0.385459 10 6 0 -3.405060 -1.813082 0.302160 11 6 0 -4.122600 -2.883186 -0.232036 12 6 0 -3.767403 -3.419029 -1.470374 13 6 0 -2.691405 -2.870305 -2.167659 14 6 0 -1.977902 -1.798464 -1.629276 15 1 0 -1.140963 -1.389785 -2.188025 16 1 0 -2.401859 -3.277626 -3.132994 17 1 0 -4.320805 -4.256772 -1.886009 18 1 0 -4.957010 -3.301565 0.325059 19 1 0 -3.692830 -1.412091 1.269410 20 1 0 -2.061623 0.872186 -0.148853 21 1 0 -2.919409 -0.104653 3.126711 22 1 0 -1.345857 -0.191592 5.050091 23 1 0 1.087013 -0.217744 4.714516 24 1 0 2.078253 -0.128678 2.424773 25 1 0 0.397442 -0.883715 -0.518576 26 6 0 0.538151 1.255871 -0.713481 27 6 0 1.162686 2.296526 -0.017424 28 6 0 1.635955 3.427529 -0.688304 29 6 0 1.488435 3.540070 -2.069041 30 6 0 0.862098 2.510601 -2.776754 31 6 0 0.394558 1.383936 -2.104861 32 1 0 -0.096578 0.594307 -2.668656 33 1 0 0.737445 2.586506 -3.853990 34 1 0 1.853432 4.420422 -2.591292 35 1 0 2.117427 4.222315 -0.124148 36 1 0 1.272669 2.228199 1.060493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523070 0.000000 3 C 2.763723 1.388966 0.000000 4 C 3.889265 2.369233 1.403211 0.000000 5 C 4.170419 2.747964 2.447799 1.401861 0.000000 6 C 3.507642 2.432359 2.873146 2.449961 1.403443 7 C 2.139368 1.390949 2.436035 2.753080 2.370322 8 C 1.609352 2.134752 3.504844 4.175074 3.897518 9 C 2.679351 3.296219 4.581968 5.163708 4.755559 10 C 3.888439 4.103043 5.232884 5.477578 4.763482 11 C 5.053488 5.371705 6.456895 6.690437 5.973449 12 C 5.308831 5.926491 7.062750 7.515121 6.990578 13 C 4.500486 5.403170 6.600716 7.295626 6.990076 14 C 3.137879 4.143904 5.409024 6.200763 5.986515 15 H 2.831089 4.116285 5.363142 6.354302 6.347902 16 H 5.135321 6.175285 7.347577 8.149000 7.951278 17 H 6.364523 6.977963 8.076017 8.495382 7.949948 18 H 5.983665 6.125508 7.114916 7.160770 6.298797 19 H 4.173577 4.037816 5.036519 5.022065 4.090323 20 H 2.250078 2.877695 4.207509 4.824795 4.451318 21 H 4.300465 3.432336 3.959799 3.431635 2.167248 22 H 5.249548 3.834773 3.420265 2.150354 1.087092 23 H 4.856558 3.362945 2.156504 1.087057 2.150690 24 H 3.200333 2.180295 1.087105 2.172464 3.433671 25 H 1.096661 2.202953 3.230967 4.422306 4.806215 26 C 1.519100 2.612365 3.582016 4.778174 5.176417 27 C 2.556976 2.995578 3.537199 4.640972 5.191351 28 C 3.840239 4.392438 4.852067 5.911346 6.473274 29 C 4.339814 5.255146 5.921966 7.061230 7.545601 30 C 3.818565 5.048043 5.952583 7.157294 7.540162 31 C 2.527549 3.895585 4.939985 6.150348 6.474692 32 H 2.717667 4.226526 5.391713 6.580609 6.801978 33 H 4.677411 6.007062 6.967839 8.183952 8.524573 34 H 5.426512 6.314532 6.919960 8.032546 8.531840 35 H 4.707654 5.001873 5.225492 6.155112 6.778640 36 H 2.766775 2.605133 2.799160 3.769873 4.417941 6 7 8 9 10 6 C 0.000000 7 C 1.389039 0.000000 8 C 2.776786 1.529462 0.000000 9 C 3.560690 2.604681 1.520071 0.000000 10 C 3.515211 3.080053 2.535848 1.401933 0.000000 11 C 4.796979 4.437592 3.825999 2.436273 1.394759 12 C 5.848285 5.233056 4.342782 2.823246 2.419140 13 C 5.878529 4.970119 3.837386 2.436260 2.779754 14 C 4.886003 3.805507 2.552078 1.401313 2.401549 15 H 5.345849 4.096861 2.763723 2.158473 3.392099 16 H 6.883711 5.898113 4.702407 3.414938 3.866728 17 H 6.835700 6.289265 5.429417 3.909892 3.405627 18 H 5.172815 5.082871 4.685715 3.414885 2.150502 19 H 2.817426 2.795338 2.731916 2.156063 1.085900 20 H 3.263805 2.213211 1.098418 2.152171 3.036264 21 H 1.086848 2.184481 3.226231 3.742873 3.336566 22 H 2.155336 3.362992 4.866066 5.622935 5.423319 23 H 3.422038 3.839823 5.253682 6.219879 6.495591 24 H 3.960183 3.432506 4.287463 5.338900 6.116324 25 H 4.206395 2.885414 2.259513 2.745599 3.999544 26 C 4.584630 3.291261 2.651071 3.816199 5.098912 27 C 4.868012 3.805015 3.619506 4.985239 6.152667 28 C 6.159437 5.137457 4.821886 6.134639 7.338723 29 C 7.050554 5.901812 5.239855 6.347980 7.630539 30 C 6.861116 5.585754 4.621900 5.476932 6.810475 31 C 5.732935 4.394742 3.353655 4.155770 5.518312 32 H 5.932018 4.564190 3.287280 3.682869 5.056413 33 H 7.767170 6.470361 5.359048 6.009013 7.334187 34 H 8.062637 6.951300 6.290370 7.379209 8.653345 35 H 6.632599 5.767317 5.663293 7.051289 8.191801 36 H 4.335951 3.491144 3.756459 5.206341 6.228014 11 12 13 14 15 11 C 0.000000 12 C 1.395269 0.000000 13 C 2.407306 1.394660 0.000000 14 C 2.780041 2.419461 1.395631 0.000000 15 H 3.866044 3.395738 2.143880 1.086133 0.000000 16 H 3.395894 2.156156 1.087023 2.151471 2.459017 17 H 2.159086 1.086655 2.157907 3.405640 4.292112 18 H 1.087031 2.156975 3.395967 3.867017 4.953050 19 H 2.145498 3.397025 3.865577 3.390080 4.297253 20 H 4.284549 4.803190 4.298656 3.054674 3.181564 21 H 4.522067 5.730390 5.977555 5.135644 5.749857 22 H 6.546437 7.667901 7.815492 6.898946 7.339480 23 H 7.662442 8.489196 8.287150 7.220531 7.347287 24 H 7.286736 7.756950 7.166351 5.972930 5.764689 25 H 4.950835 4.967864 4.025790 2.777171 2.325910 26 C 6.251893 6.400419 5.437829 4.061793 3.463120 27 C 7.403358 7.686638 6.795121 5.406506 4.858724 28 C 8.555364 8.756898 7.783139 6.423114 5.759076 29 C 8.724478 8.741355 7.653345 6.380347 5.588503 30 C 7.772756 7.635405 6.477076 5.286808 4.424010 31 C 6.490032 6.386937 5.256013 3.997802 3.171478 32 H 5.851403 5.569353 4.357482 3.216371 2.293113 33 H 8.164320 7.876657 6.661644 5.616976 4.702632 34 H 9.727370 9.711191 8.601727 7.367438 6.548858 35 H 9.457151 9.738259 8.809430 7.435517 6.809725 36 H 7.543594 7.981153 7.220082 5.832245 5.428471 16 17 18 19 20 16 H 0.000000 17 H 2.489188 0.000000 18 H 4.299709 2.491183 0.000000 19 H 4.952574 4.294558 2.461720 0.000000 20 H 5.122675 5.867523 5.101770 3.144874 0.000000 21 H 7.037011 6.658180 4.713950 2.399404 3.524107 22 H 8.809178 8.572367 6.711057 4.614265 5.354714 23 H 9.116936 9.440613 8.081306 6.011831 5.895270 24 H 7.802310 8.750540 7.998184 6.023903 4.976329 25 H 4.516866 5.958963 5.935308 4.495153 3.044156 26 C 5.920329 7.441338 7.214262 5.380620 2.687906 27 C 7.313271 8.746771 8.301000 6.243862 3.527348 28 C 8.199973 9.796222 9.474957 7.459927 4.526905 29 C 7.921323 9.724789 9.699662 7.906621 4.838144 30 C 6.654614 8.570487 8.790024 7.246124 4.258921 31 C 5.532374 7.355280 7.516497 5.992513 3.181302 32 H 4.530098 6.479938 6.911146 5.697984 3.207494 33 H 6.690523 8.734375 9.195686 7.865452 4.949920 34 H 8.812541 10.672972 10.701230 8.926604 5.820923 35 H 9.258845 10.791195 10.337225 8.212650 5.356158 36 H 7.835917 9.056692 8.362300 6.160481 3.797208 21 22 23 24 25 21 H 0.000000 22 H 2.486566 0.000000 23 H 4.311070 2.456044 0.000000 24 H 5.046773 4.315181 2.496681 0.000000 25 H 4.989645 5.876069 5.320177 3.472536 0.000000 26 C 5.343483 6.234051 5.651189 3.759990 2.153048 27 C 5.684606 6.177639 5.358968 3.561489 3.309182 28 C 6.912452 7.410697 6.540628 4.746945 4.488825 29 C 7.727156 8.522943 7.765240 5.831120 4.812908 30 C 7.482663 8.569505 7.975812 5.958247 4.103249 31 C 6.369272 7.530251 7.039089 5.063637 2.767409 32 H 6.484072 7.858587 7.521405 5.585303 2.655456 33 H 8.327371 9.557229 9.022489 6.970857 4.825248 34 H 8.715038 9.481396 8.687625 6.775379 5.877919 35 H 7.393271 7.632147 6.647447 5.042784 5.402357 36 H 5.223501 5.350604 4.401021 2.839911 3.597707 26 27 28 29 30 26 C 0.000000 27 C 1.399108 0.000000 28 C 2.433497 1.397581 0.000000 29 C 2.821019 2.421084 1.393148 0.000000 30 C 2.436470 2.783897 2.408576 1.397485 0.000000 31 C 1.404621 2.404212 2.779204 2.418008 1.392625 32 H 2.159458 3.392982 3.866603 3.398430 2.145444 33 H 3.416593 3.870937 3.396499 2.158544 1.087077 34 H 3.907752 3.407765 2.157428 1.086733 2.159759 35 H 3.411923 2.152111 1.087093 2.154924 3.397372 36 H 2.152190 1.085666 2.151433 3.400227 3.869468 31 32 33 34 35 31 C 0.000000 32 H 1.087471 0.000000 33 H 2.150162 2.463630 0.000000 34 H 3.403700 4.295077 2.490599 0.000000 35 H 3.866251 4.953663 4.300225 2.489124 0.000000 36 H 3.391656 4.295462 4.956510 4.298682 2.468500 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587366 -0.048829 0.605040 2 6 0 0.479664 1.470290 0.584500 3 6 0 0.950838 2.627412 1.191368 4 6 0 0.437945 3.836469 0.697279 5 6 0 -0.494463 3.864164 -0.349174 6 6 0 -0.972172 2.685460 -0.942556 7 6 0 -0.465921 1.495579 -0.435289 8 6 0 -0.540934 -0.028286 -0.542362 9 6 0 -1.876741 -0.684598 -0.233349 10 6 0 -3.068897 -0.126871 -0.716176 11 6 0 -4.299935 -0.738384 -0.479645 12 6 0 -4.366088 -1.925380 0.250725 13 6 0 -3.188825 -2.493708 0.736658 14 6 0 -1.959509 -1.878512 0.495619 15 1 0 -1.056001 -2.336796 0.887201 16 1 0 -3.224254 -3.417569 1.308362 17 1 0 -5.324464 -2.400588 0.441805 18 1 0 -5.208826 -0.281423 -0.862711 19 1 0 -3.037126 0.799116 -1.282495 20 1 0 -0.147567 -0.424979 -1.488100 21 1 0 -1.693880 2.730585 -1.753938 22 1 0 -0.856696 4.824742 -0.706731 23 1 0 0.770742 4.775564 1.132067 24 1 0 1.672232 2.616980 2.004560 25 1 0 0.216989 -0.500488 1.533205 26 6 0 1.912560 -0.683228 0.218951 27 6 0 3.047417 0.078258 -0.080617 28 6 0 4.252893 -0.535737 -0.431430 29 6 0 4.343521 -1.924544 -0.493585 30 6 0 3.216650 -2.697846 -0.201818 31 6 0 2.018133 -2.082188 0.150216 32 1 0 1.148251 -2.697399 0.367966 33 1 0 3.272163 -3.782463 -0.249370 34 1 0 5.279588 -2.402913 -0.769142 35 1 0 5.120131 0.078690 -0.659788 36 1 0 2.987697 1.161819 -0.049011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4378129 0.2744613 0.1801948 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1364.5825092666 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 -0.001136 0.002897 -0.003861 Ang= -0.57 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999908 0.002657 0.005161 -0.012283 Ang= 1.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730412638 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001053035 0.002393618 0.000421759 2 6 0.000958324 -0.000942419 0.000241994 3 6 0.000115024 0.000725421 -0.000276974 4 6 0.000013822 -0.000089795 0.000245611 5 6 0.000076060 0.000128798 0.000286611 6 6 -0.000097329 -0.000378985 -0.000096117 7 6 -0.000755861 0.000223678 0.000153588 8 6 0.000759789 -0.001597943 0.000045263 9 6 -0.000499193 0.000752424 -0.000211056 10 6 -0.000273906 0.000156929 0.000198638 11 6 -0.000077827 -0.000129865 0.000212097 12 6 -0.000037482 -0.000208961 -0.000113992 13 6 -0.000008114 -0.000178334 -0.000156491 14 6 0.000378212 0.000302033 -0.000272420 15 1 0.000097985 0.000251811 -0.000038407 16 1 0.000039388 -0.000004068 -0.000003759 17 1 -0.000103588 0.000051073 -0.000020414 18 1 -0.000043995 -0.000032604 -0.000051494 19 1 0.000138075 -0.000038118 0.000067018 20 1 0.000362474 0.000252521 0.000203972 21 1 -0.000045688 -0.000090519 -0.000046792 22 1 0.000012707 0.000005768 0.000027218 23 1 -0.000002617 -0.000043773 0.000025169 24 1 -0.000002415 0.000293223 0.000075412 25 1 -0.000627242 -0.000116992 -0.000123429 26 6 0.000551017 -0.001747491 -0.001376249 27 6 -0.000476145 0.000538559 0.000596805 28 6 -0.000282171 0.000058163 0.000643038 29 6 -0.000163411 -0.000072793 -0.000577696 30 6 0.000079872 0.000636407 -0.000268081 31 6 0.000013362 -0.000402056 0.000317361 32 1 0.000270523 -0.000376355 -0.000079615 33 1 0.000008227 -0.000002779 -0.000010922 34 1 0.000145996 -0.000051106 -0.000000129 35 1 0.000058109 0.000006158 -0.000039522 36 1 0.000471054 -0.000271627 0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393618 RMS 0.000474009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965157 RMS 0.000226986 Search for a local minimum. Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 DE= -1.38D-04 DEPred=-4.35D-03 R= 3.18D-02 Trust test= 3.18D-02 RLast= 7.57D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03823 0.00000 0.00532 0.01446 0.01646 Eigenvalues --- 0.01900 0.01940 0.02093 0.02522 0.02762 Eigenvalues --- 0.02767 0.02783 0.02793 0.02824 0.02831 Eigenvalues --- 0.02835 0.02848 0.02852 0.02855 0.02859 Eigenvalues --- 0.02861 0.02862 0.02864 0.02865 0.02868 Eigenvalues --- 0.02869 0.02881 0.02893 0.03102 0.03666 Eigenvalues --- 0.03791 0.05565 0.05858 0.06842 0.07307 Eigenvalues --- 0.10234 0.10704 0.14758 0.15865 0.15945 Eigenvalues --- 0.15978 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16038 0.18560 0.21044 0.21954 0.21995 Eigenvalues --- 0.21999 0.22002 0.22005 0.22284 0.22945 Eigenvalues --- 0.23464 0.23703 0.24611 0.25739 0.28518 Eigenvalues --- 0.30046 0.31168 0.31641 0.32046 0.32700 Eigenvalues --- 0.33224 0.33235 0.33241 0.33246 0.33252 Eigenvalues --- 0.33259 0.33264 0.33278 0.33404 0.33421 Eigenvalues --- 0.33440 0.33565 0.33584 0.34370 0.41909 Eigenvalues --- 0.47095 0.50313 0.50453 0.50621 0.50715 Eigenvalues --- 0.50970 0.54001 0.54760 0.56008 0.56524 Eigenvalues --- 0.56587 0.56627 0.56713 0.56738 0.57404 Eigenvalues --- 0.57514 0.63452 RFO step: Lambda=-3.83582494D-02 EMin=-3.82284275D-02 I= 1 Eig= -3.82D-02 Dot1= 1.34D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.34D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.59D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.20303531 RMS(Int)= 0.00830960 Iteration 2 RMS(Cart)= 0.02043153 RMS(Int)= 0.00033010 Iteration 3 RMS(Cart)= 0.00017347 RMS(Int)= 0.00032464 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00032464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87819 0.00040 0.00000 0.05102 0.05123 2.92942 R2 3.04123 -0.00042 0.00000 0.04336 0.04318 3.08441 R3 2.07239 -0.00007 0.00000 -0.03248 -0.03248 2.03991 R4 2.87068 -0.00078 0.00000 -0.05839 -0.05839 2.81229 R5 2.62477 0.00004 0.00000 -0.03235 -0.03251 2.59226 R6 2.62851 0.00041 0.00000 0.04166 0.04159 2.67011 R7 2.65169 0.00032 0.00000 0.03779 0.03791 2.68960 R8 2.05433 -0.00001 0.00000 -0.00781 -0.00781 2.04652 R9 2.64913 0.00012 0.00000 -0.03026 -0.02999 2.61914 R10 2.05424 0.00002 0.00000 -0.00904 -0.00904 2.04520 R11 2.65212 0.00034 0.00000 0.03871 0.03887 2.69099 R12 2.05431 0.00002 0.00000 -0.00891 -0.00891 2.04539 R13 2.62490 0.00011 0.00000 -0.03145 -0.03157 2.59333 R14 2.05385 0.00004 0.00000 -0.00473 -0.00473 2.04912 R15 2.89026 0.00022 0.00000 0.03409 0.03388 2.92415 R16 2.87252 -0.00039 0.00000 -0.02031 -0.02031 2.85221 R17 2.07571 -0.00001 0.00000 -0.03168 -0.03168 2.04403 R18 2.64927 0.00024 0.00000 -0.01334 -0.01332 2.63594 R19 2.64810 0.00021 0.00000 0.02489 0.02490 2.67300 R20 2.63571 0.00027 0.00000 0.01704 0.01704 2.65275 R21 2.05205 0.00001 0.00000 -0.00690 -0.00690 2.04516 R22 2.63668 0.00033 0.00000 -0.00094 -0.00095 2.63573 R23 2.05419 0.00002 0.00000 -0.00789 -0.00789 2.04630 R24 2.63552 0.00030 0.00000 0.01846 0.01845 2.65397 R25 2.05348 0.00002 0.00000 -0.00840 -0.00840 2.04508 R26 2.63736 0.00029 0.00000 -0.00241 -0.00241 2.63495 R27 2.05418 0.00002 0.00000 -0.00870 -0.00870 2.04547 R28 2.05249 0.00019 0.00000 0.00074 0.00074 2.05324 R29 2.64393 0.00040 0.00000 -0.00074 -0.00079 2.64314 R30 2.65435 -0.00007 0.00000 0.00397 0.00394 2.65829 R31 2.64104 -0.00004 0.00000 0.00185 0.00184 2.64289 R32 2.05161 0.00007 0.00000 -0.00709 -0.00709 2.04452 R33 2.63267 0.00063 0.00000 0.01438 0.01442 2.64709 R34 2.05431 0.00001 0.00000 -0.00863 -0.00863 2.04568 R35 2.64086 -0.00004 0.00000 0.00186 0.00190 2.64277 R36 2.05363 0.00001 0.00000 -0.00938 -0.00938 2.04424 R37 2.63168 0.00057 0.00000 0.01171 0.01172 2.64340 R38 2.05428 0.00001 0.00000 -0.00891 -0.00891 2.04537 R39 2.05502 0.00019 0.00000 0.00297 0.00297 2.05799 A1 1.49881 0.00012 0.00000 0.00610 0.00498 1.50379 A2 1.98047 0.00014 0.00000 0.02227 0.02270 2.00317 A3 2.06552 0.00014 0.00000 0.03488 0.03506 2.10058 A4 1.95185 -0.00018 0.00000 -0.03037 -0.03056 1.92128 A5 2.02164 0.00027 0.00000 0.00528 0.00512 2.02677 A6 1.91530 -0.00037 0.00000 -0.03146 -0.03247 1.88283 A7 2.49983 0.00016 0.00000 0.01489 0.01575 2.51558 A8 1.64696 -0.00018 0.00000 -0.01150 -0.01227 1.63469 A9 2.13625 0.00002 0.00000 -0.00344 -0.00353 2.13272 A10 2.02637 0.00001 0.00000 0.00773 0.00713 2.03350 A11 2.14593 0.00006 0.00000 0.01520 0.01492 2.16085 A12 2.11089 -0.00007 0.00000 -0.02306 -0.02325 2.08763 A13 2.12114 0.00001 0.00000 -0.00262 -0.00244 2.11870 A14 2.08475 0.00001 0.00000 -0.01402 -0.01411 2.07063 A15 2.07730 -0.00002 0.00000 0.01664 0.01655 2.09385 A16 2.12400 -0.00002 0.00000 -0.00576 -0.00554 2.11846 A17 2.07671 -0.00001 0.00000 0.01728 0.01717 2.09388 A18 2.08247 0.00003 0.00000 -0.01152 -0.01163 2.07084 A19 2.02749 0.00003 0.00000 0.00868 0.00803 2.03552 A20 2.10227 0.00004 0.00000 -0.00441 -0.00480 2.09747 A21 2.15342 -0.00007 0.00000 -0.00449 -0.00490 2.14852 A22 2.13068 -0.00004 0.00000 -0.00341 -0.00332 2.12736 A23 1.63740 -0.00012 0.00000 0.01185 0.01064 1.64804 A24 2.51503 0.00016 0.00000 -0.00822 -0.00724 2.50778 A25 1.49916 0.00019 0.00000 -0.00286 -0.00351 1.49565 A26 2.05517 -0.00010 0.00000 -0.02322 -0.02328 2.03189 A27 1.93711 -0.00010 0.00000 -0.00978 -0.00991 1.92720 A28 2.04772 0.00040 0.00000 0.05458 0.05513 2.10286 A29 1.98509 -0.00017 0.00000 0.00524 0.00530 1.99038 A30 1.91114 -0.00017 0.00000 -0.02097 -0.02243 1.88871 A31 2.10076 0.00055 0.00000 0.06220 0.06201 2.16277 A32 2.12412 -0.00082 0.00000 -0.07113 -0.07119 2.05293 A33 2.05769 0.00028 0.00000 0.00810 0.00808 2.06577 A34 2.11498 -0.00018 0.00000 -0.00778 -0.00790 2.10708 A35 2.08745 0.00001 0.00000 0.00175 0.00153 2.08898 A36 2.08075 0.00016 0.00000 0.00594 0.00574 2.08649 A37 2.09857 0.00000 0.00000 0.00587 0.00589 2.10446 A38 2.08737 0.00007 0.00000 -0.00537 -0.00539 2.08198 A39 2.09723 -0.00007 0.00000 -0.00046 -0.00048 2.09675 A40 2.08179 0.00007 0.00000 0.00019 0.00009 2.08187 A41 2.10122 -0.00008 0.00000 -0.00307 -0.00321 2.09801 A42 2.10018 0.00001 0.00000 0.00296 0.00282 2.10300 A43 2.09870 -0.00003 0.00000 -0.00389 -0.00388 2.09482 A44 2.09679 0.00004 0.00000 0.00413 0.00409 2.10088 A45 2.08769 -0.00001 0.00000 -0.00020 -0.00024 2.08745 A46 2.11464 -0.00014 0.00000 -0.00246 -0.00240 2.11224 A47 2.09198 -0.00009 0.00000 -0.01341 -0.01344 2.07854 A48 2.07655 0.00023 0.00000 0.01588 0.01585 2.09240 A49 2.13497 -0.00048 0.00000 -0.00836 -0.00833 2.12664 A50 2.08741 0.00021 0.00000 -0.00252 -0.00249 2.08492 A51 2.06080 0.00027 0.00000 0.01084 0.01074 2.07154 A52 2.11095 -0.00017 0.00000 -0.01074 -0.01081 2.10014 A53 2.08559 0.00006 0.00000 0.01174 0.01176 2.09735 A54 2.08659 0.00012 0.00000 -0.00092 -0.00090 2.08569 A55 2.10049 -0.00000 0.00000 0.00527 0.00521 2.10570 A56 2.08578 0.00005 0.00000 -0.00754 -0.00764 2.07814 A57 2.09691 -0.00004 0.00000 0.00237 0.00227 2.09917 A58 2.08272 0.00010 0.00000 0.00284 0.00271 2.08543 A59 2.10153 -0.00008 0.00000 -0.00277 -0.00303 2.09849 A60 2.09893 -0.00002 0.00000 0.00004 -0.00022 2.09871 A61 2.09684 -0.00009 0.00000 -0.00820 -0.00814 2.08870 A62 2.09646 0.00004 0.00000 0.00438 0.00434 2.10080 A63 2.08989 0.00005 0.00000 0.00382 0.00378 2.09367 A64 2.11456 -0.00010 0.00000 0.00010 0.00008 2.11464 A65 2.08693 -0.00004 0.00000 -0.01177 -0.01176 2.07517 A66 2.08167 0.00014 0.00000 0.01170 0.01171 2.09337 D1 3.09160 0.00023 0.00000 0.05856 0.05825 -3.13334 D2 -0.02962 0.00017 0.00000 0.06215 0.06182 0.03220 D3 1.13620 0.00036 0.00000 0.08695 0.08737 1.22358 D4 -1.98501 0.00030 0.00000 0.09053 0.09094 -1.89408 D5 -1.14564 0.00063 0.00000 0.07498 0.07481 -1.07083 D6 2.01632 0.00057 0.00000 0.07856 0.07838 2.09470 D7 0.02693 -0.00015 0.00000 -0.05636 -0.05635 -0.02942 D8 -2.04714 -0.00069 0.00000 -0.11264 -0.11246 -2.15960 D9 2.01440 -0.00026 0.00000 -0.05273 -0.05288 1.96153 D10 2.01068 0.00003 0.00000 -0.03273 -0.03297 1.97771 D11 -0.06339 -0.00051 0.00000 -0.08901 -0.08908 -0.15247 D12 -2.28504 -0.00008 0.00000 -0.02910 -0.02949 -2.31453 D13 -2.06051 -0.00042 0.00000 -0.09984 -0.09974 -2.16024 D14 2.14861 -0.00097 0.00000 -0.15612 -0.15585 1.99276 D15 -0.07303 -0.00054 0.00000 -0.09622 -0.09626 -0.16930 D16 0.06243 -0.00048 0.00000 -0.08101 -0.08086 -0.01844 D17 -3.07454 -0.00040 0.00000 -0.07182 -0.07173 3.13691 D18 1.80442 -0.00007 0.00000 -0.04950 -0.04990 1.75452 D19 -1.33254 0.00001 0.00000 -0.04030 -0.04076 -1.37331 D20 -2.24853 -0.00044 0.00000 -0.11525 -0.11491 -2.36343 D21 0.89769 -0.00035 0.00000 -0.10606 -0.10578 0.79192 D22 -3.14004 0.00008 0.00000 0.04345 0.04330 -3.09674 D23 -0.00154 0.00013 0.00000 -0.00614 -0.00677 -0.00831 D24 -0.02251 0.00015 0.00000 0.03924 0.03912 0.01662 D25 3.11599 0.00020 0.00000 -0.01034 -0.01094 3.10505 D26 -3.12114 -0.00015 0.00000 -0.05112 -0.05086 3.11119 D27 0.03116 -0.00018 0.00000 -0.06526 -0.06514 -0.03399 D28 0.03490 -0.00020 0.00000 -0.04890 -0.04873 -0.01383 D29 -3.09599 -0.00023 0.00000 -0.06303 -0.06301 3.12418 D30 -0.00102 -0.00005 0.00000 -0.01226 -0.01233 -0.01336 D31 -3.14014 -0.00004 0.00000 -0.01401 -0.01393 3.12912 D32 -3.13959 -0.00010 0.00000 0.03618 0.03545 -3.10414 D33 0.00448 -0.00008 0.00000 0.03443 0.03385 0.03833 D34 0.01347 -0.00002 0.00000 -0.00634 -0.00651 0.00696 D35 -3.13050 0.00000 0.00000 -0.00238 -0.00243 -3.13293 D36 -3.13059 -0.00003 0.00000 -0.00464 -0.00494 -3.13553 D37 0.00863 -0.00001 0.00000 -0.00068 -0.00086 0.00777 D38 -0.00241 -0.00001 0.00000 -0.00074 -0.00077 -0.00318 D39 -3.13979 0.00003 0.00000 0.05529 0.05521 -3.08459 D40 3.14157 -0.00003 0.00000 -0.00475 -0.00483 3.13673 D41 0.00418 0.00001 0.00000 0.05128 0.05114 0.05532 D42 -0.02103 0.00012 0.00000 0.02751 0.02735 0.00632 D43 3.10235 0.00016 0.00000 0.05179 0.05159 -3.12924 D44 3.11622 0.00007 0.00000 -0.03033 -0.03042 3.08580 D45 -0.04359 0.00012 0.00000 -0.00606 -0.00618 -0.04976 D46 -0.02948 0.00016 0.00000 0.06160 0.06178 0.03230 D47 2.05159 0.00023 0.00000 0.04474 0.04470 2.09629 D48 -1.96932 0.00020 0.00000 0.07311 0.07375 -1.89557 D49 3.12758 0.00012 0.00000 0.04103 0.04118 -3.11442 D50 -1.07454 0.00019 0.00000 0.02417 0.02411 -1.05043 D51 1.18774 0.00016 0.00000 0.05254 0.05315 1.24089 D52 2.49931 0.00016 0.00000 -0.08868 -0.08972 2.40959 D53 -0.68081 0.00013 0.00000 -0.11428 -0.11525 -0.79606 D54 0.74667 -0.00027 0.00000 -0.10493 -0.10432 0.64235 D55 -2.43345 -0.00030 0.00000 -0.13053 -0.12985 -2.56330 D56 -1.54982 -0.00023 0.00000 -0.14237 -0.14205 -1.69186 D57 1.55325 -0.00026 0.00000 -0.16797 -0.16758 1.38567 D58 3.10491 -0.00002 0.00000 -0.01378 -0.01472 3.09019 D59 -0.03961 -0.00010 0.00000 -0.04967 -0.05039 -0.09000 D60 0.00041 0.00003 0.00000 0.01265 0.01269 0.01310 D61 3.13907 -0.00005 0.00000 -0.02324 -0.02298 3.11609 D62 -3.10583 0.00001 0.00000 0.02238 0.02145 -3.08438 D63 0.04088 -0.00005 0.00000 0.01943 0.01869 0.05958 D64 -0.00185 -0.00001 0.00000 -0.00140 -0.00134 -0.00319 D65 -3.13832 -0.00007 0.00000 -0.00435 -0.00410 3.14076 D66 0.00222 -0.00004 0.00000 -0.02075 -0.02092 -0.01870 D67 3.13739 0.00000 0.00000 -0.01336 -0.01337 3.12402 D68 -3.13645 0.00004 0.00000 0.01502 0.01471 -3.12175 D69 -0.00129 0.00007 0.00000 0.02241 0.02226 0.02097 D70 -0.00340 0.00003 0.00000 0.01711 0.01724 0.01384 D71 3.13485 0.00007 0.00000 0.04708 0.04715 -3.10118 D72 -3.13853 -0.00001 0.00000 0.00970 0.00965 -3.12889 D73 -0.00028 0.00003 0.00000 0.03967 0.03956 0.03928 D74 0.00198 -0.00002 0.00000 -0.00601 -0.00591 -0.00392 D75 3.14030 0.00001 0.00000 0.00559 0.00553 -3.13735 D76 -3.13628 -0.00006 0.00000 -0.03596 -0.03589 3.11101 D77 0.00204 -0.00003 0.00000 -0.02435 -0.02446 -0.02241 D78 0.00066 0.00001 0.00000 -0.00182 -0.00202 -0.00135 D79 3.13718 0.00006 0.00000 0.00101 0.00067 3.13786 D80 -3.13767 -0.00002 0.00000 -0.01337 -0.01338 3.13213 D81 -0.00115 0.00004 0.00000 -0.01054 -0.01069 -0.01184 D82 3.14057 0.00021 0.00000 0.03406 0.03403 -3.10859 D83 -0.01112 0.00036 0.00000 0.04319 0.04322 0.03210 D84 -0.00558 0.00013 0.00000 0.02497 0.02493 0.01935 D85 3.12591 0.00028 0.00000 0.03410 0.03413 -3.12315 D86 3.14024 -0.00019 0.00000 -0.01728 -0.01735 3.12289 D87 0.00675 -0.00030 0.00000 -0.02234 -0.02237 -0.01562 D88 0.00308 -0.00011 0.00000 -0.00842 -0.00845 -0.00537 D89 -3.13041 -0.00022 0.00000 -0.01349 -0.01348 3.13930 D90 0.00402 -0.00008 0.00000 -0.02817 -0.02811 -0.02409 D91 3.14141 0.00005 0.00000 -0.00386 -0.00387 3.13754 D92 -3.12748 -0.00023 0.00000 -0.03737 -0.03731 3.11839 D93 0.00992 -0.00009 0.00000 -0.01307 -0.01308 -0.00316 D94 0.00021 0.00001 0.00000 0.01399 0.01409 0.01430 D95 3.13840 0.00013 0.00000 0.05307 0.05311 -3.09167 D96 -3.13716 -0.00013 0.00000 -0.01044 -0.01042 3.13561 D97 0.00103 -0.00001 0.00000 0.02864 0.02860 0.02964 D98 -0.00270 0.00001 0.00000 0.00242 0.00244 -0.00026 D99 3.13827 0.00009 0.00000 0.01003 0.01002 -3.13490 D100 -3.14089 -0.00011 0.00000 -0.03660 -0.03658 3.10571 D101 0.00007 -0.00003 0.00000 -0.02899 -0.02900 -0.02893 D102 0.00103 0.00004 0.00000 -0.00511 -0.00516 -0.00414 D103 3.13454 0.00015 0.00000 -0.00017 -0.00019 3.13435 D104 -3.13994 -0.00004 0.00000 -0.01269 -0.01272 3.13053 D105 -0.00643 0.00008 0.00000 -0.00775 -0.00775 -0.01418 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 1.096501 0.001800 NO RMS Displacement 0.215553 0.001200 NO Predicted change in Energy=-8.214049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010975 0.000227 0.106528 2 6 0 0.132420 -0.006532 1.651931 3 6 0 1.020047 0.023366 2.697378 4 6 0 0.465030 -0.067655 4.004811 5 6 0 -0.903266 -0.164629 4.203132 6 6 0 -1.811743 -0.185771 3.106761 7 6 0 -1.263115 -0.101584 1.851686 8 6 0 -1.603020 -0.057213 0.342739 9 6 0 -2.337020 -1.202716 -0.310806 10 6 0 -3.350163 -1.933308 0.310057 11 6 0 -4.030959 -2.947050 -0.382351 12 6 0 -3.721829 -3.228240 -1.713046 13 6 0 -2.707623 -2.496500 -2.352061 14 6 0 -2.024858 -1.498026 -1.658444 15 1 0 -1.238238 -0.935672 -2.153951 16 1 0 -2.455958 -2.697382 -3.385472 17 1 0 -4.275806 -3.985435 -2.252441 18 1 0 -4.802346 -3.510724 0.127370 19 1 0 -3.590595 -1.741533 1.347690 20 1 0 -2.064502 0.866981 0.021995 21 1 0 -2.881040 -0.208827 3.285305 22 1 0 -1.301076 -0.224573 5.207966 23 1 0 1.135214 -0.059205 4.854574 24 1 0 2.095245 0.062845 2.574014 25 1 0 0.347137 -0.904155 -0.377571 26 6 0 0.517050 1.156059 -0.682575 27 6 0 1.092851 2.273236 -0.068813 28 6 0 1.522204 3.359056 -0.838623 29 6 0 1.409437 3.333643 -2.234623 30 6 0 0.845746 2.216687 -2.859476 31 6 0 0.402295 1.139895 -2.084499 32 1 0 -0.043533 0.270790 -2.566070 33 1 0 0.757336 2.179327 -3.937576 34 1 0 1.785689 4.157190 -2.826591 35 1 0 1.961537 4.214802 -0.342087 36 1 0 1.208513 2.303609 1.006472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550181 0.000000 3 C 2.780515 1.371764 0.000000 4 C 3.925223 2.377059 1.423274 0.000000 5 C 4.200616 2.757946 2.449851 1.385990 0.000000 6 C 3.515436 2.434836 2.868861 2.450334 1.424010 7 C 2.163156 1.412960 2.437958 2.761084 2.379657 8 C 1.632200 2.174466 3.525805 4.205676 3.924771 9 C 2.671014 3.373622 4.671439 5.269193 4.848599 10 C 3.882941 4.200175 5.350384 5.629170 4.926617 11 C 5.026199 5.488048 6.619725 6.910283 6.208943 12 C 5.260007 6.046297 7.246390 7.759701 7.234028 13 C 4.434984 5.504337 6.763289 7.508317 7.187759 14 C 3.082938 4.223386 5.528044 6.349643 6.115063 15 H 2.747037 4.150511 5.436452 6.448638 6.412427 16 H 5.055385 6.270231 7.515726 8.370419 8.149392 17 H 6.310842 7.106916 8.283554 8.773695 8.224780 18 H 5.957790 6.241439 7.279766 7.391517 6.558278 19 H 4.188736 4.118692 5.118060 5.129351 4.226335 20 H 2.250780 2.871616 4.169389 4.809875 4.460336 21 H 4.302566 3.433624 3.951967 3.425463 2.180814 22 H 5.272256 3.840292 3.428139 2.142740 1.082376 23 H 4.879691 3.356381 2.161845 1.082273 2.142637 24 H 3.230571 2.169732 1.082972 2.172973 3.420064 25 H 1.079474 2.229509 3.281527 4.463060 4.805543 26 C 1.488202 2.636186 3.600012 4.844767 5.256581 27 C 2.523445 3.013425 3.566375 4.740078 5.308219 28 C 3.802481 4.411523 4.886951 6.026509 6.612001 29 C 4.306779 5.281367 5.952663 7.168770 7.683176 30 C 3.795618 5.079795 5.976593 7.244418 7.655726 31 C 2.500515 3.917656 4.949202 6.208204 6.552906 32 H 2.686812 4.230768 5.375529 6.599216 6.837457 33 H 4.654064 6.034160 6.981390 8.259290 8.632662 34 H 5.388241 6.334590 6.941826 8.140117 8.679032 35 H 4.665682 5.014123 5.262403 6.282873 6.931488 36 H 2.747648 2.628944 2.845029 3.894316 4.557460 6 7 8 9 10 6 C 0.000000 7 C 1.372332 0.000000 8 C 2.774871 1.547393 0.000000 9 C 3.604145 2.653702 1.509322 0.000000 10 C 3.638980 3.176098 2.563846 1.394882 0.000000 11 C 4.972271 4.555058 3.843410 2.432540 1.403775 12 C 6.011288 5.341214 4.332553 2.826079 2.430623 13 C 5.995065 5.049130 3.798975 2.444984 2.795875 14 C 4.947183 3.853741 2.501724 1.414490 2.412655 15 H 5.344750 4.091632 2.671745 2.162364 3.395120 16 H 6.990872 5.965640 4.647316 3.420781 3.878188 17 H 7.016417 6.403473 5.413841 3.907988 3.410929 18 H 5.373620 5.207846 4.712622 3.405397 2.151848 19 H 2.946021 2.891471 2.792366 2.147646 1.082251 20 H 3.269244 2.219934 1.081654 2.113922 3.094757 21 H 1.084346 2.164358 3.211699 3.770383 3.470736 22 H 2.162718 3.358747 4.877460 5.699718 5.577458 23 H 3.428618 3.843321 5.277744 6.328126 6.654585 24 H 3.950973 3.439096 4.320899 5.437720 6.225961 25 H 4.161419 2.864720 2.244832 2.701535 3.898976 26 C 4.645735 3.342623 2.649150 3.721256 5.048251 27 C 4.956577 3.857287 3.587212 4.889255 6.130165 28 C 6.264747 5.193437 4.778445 5.998497 7.284816 29 C 7.161889 5.970028 5.216857 6.189956 7.541217 30 C 6.959169 5.658331 4.628310 5.321468 6.698809 31 C 5.797287 4.450664 3.368358 4.017170 5.409197 32 H 5.959532 4.598109 3.316739 3.538010 4.905503 33 H 7.862350 6.542196 5.375360 5.845230 7.199146 34 H 8.185810 7.022722 6.268109 7.214879 8.562108 35 H 6.745164 5.817405 5.605816 6.915784 8.150994 36 H 4.441866 3.550815 3.730784 5.157552 6.262427 11 12 13 14 15 11 C 0.000000 12 C 1.394768 0.000000 13 C 2.415362 1.404421 0.000000 14 C 2.784336 2.424115 1.394353 0.000000 15 H 3.870853 3.408591 2.152794 1.086527 0.000000 16 H 3.400250 2.163619 1.082417 2.146375 2.470446 17 H 2.153006 1.082212 2.164729 3.406876 4.305528 18 H 1.082858 2.152775 3.400602 3.867108 4.953603 19 H 2.154120 3.405235 3.877857 3.398186 4.294704 20 H 4.310137 4.746360 4.166863 2.901500 2.943979 21 H 4.719309 5.899770 6.086330 5.180322 5.728229 22 H 6.790860 7.923539 8.018356 7.020907 7.396448 23 H 7.902808 8.761694 8.523109 7.380764 7.451235 24 H 7.438410 7.940307 7.340572 6.109441 5.870503 25 H 4.831270 4.872510 3.970608 2.760377 2.381162 26 C 6.132701 6.184824 5.150425 3.802339 3.101826 27 C 7.321415 7.493390 6.512081 5.144848 4.480945 28 C 8.415033 8.465044 7.380343 6.070009 5.272080 29 C 8.513279 8.346271 7.138245 5.955786 5.024315 30 C 7.522139 7.198908 5.924359 4.845816 3.844232 31 C 6.265315 6.018885 4.792342 3.609878 2.646536 32 H 5.569802 5.147886 3.847216 2.806803 1.747202 33 H 7.864295 7.365680 6.031845 5.143731 4.106928 34 H 9.501470 9.279941 8.042799 6.918548 5.961025 35 H 9.338295 9.464621 8.419182 7.089468 6.328412 36 H 7.546544 7.893378 7.046767 5.657641 5.144688 16 17 18 19 20 16 H 0.000000 17 H 2.500937 0.000000 18 H 4.301990 2.483163 0.000000 19 H 4.960229 4.297157 2.467298 0.000000 20 H 4.946589 5.797315 5.164416 3.300117 0.000000 21 H 7.132521 6.846516 4.956460 2.570410 3.531754 22 H 9.016413 8.868528 6.990718 4.737593 5.354307 23 H 9.367756 9.757258 8.337509 6.120599 5.869397 24 H 7.990480 8.959550 8.144521 6.090027 4.946001 25 H 4.485585 5.863534 5.793647 4.379893 3.018704 26 C 5.567175 7.202146 7.122559 5.421324 2.691541 27 C 6.949915 8.530046 8.261115 6.329258 3.457553 28 C 7.680668 9.463475 9.387595 7.545640 4.451467 29 C 7.255273 9.267751 9.539948 7.974377 4.821306 30 C 5.943567 8.066294 8.580525 7.283465 4.312090 31 C 4.958511 6.941314 7.321810 6.002142 3.255285 32 H 3.911682 6.010487 6.648365 5.652310 3.337339 33 H 5.866206 8.134894 8.933674 7.887438 5.036191 34 H 8.080165 10.167286 10.532093 9.006885 5.810670 35 H 8.749557 10.478444 10.278825 8.316215 5.248757 36 H 7.597857 8.958257 8.408907 6.285781 3.707523 21 22 23 24 25 21 H 0.000000 22 H 2.488606 0.000000 23 H 4.314543 2.467335 0.000000 24 H 5.034198 4.307588 2.477400 0.000000 25 H 4.931660 5.863162 5.358204 3.564103 0.000000 26 C 5.399444 6.317452 5.702544 3.780369 2.089588 27 C 5.762165 6.309860 5.448102 3.588197 3.278298 28 C 7.008931 7.574598 6.651823 4.779066 4.446158 29 C 7.837530 8.683312 7.864053 5.855889 4.747215 30 C 7.584878 8.697828 8.047983 5.976880 4.018471 31 C 6.436934 7.612049 7.079953 5.072264 2.663603 32 H 6.520741 7.890655 7.520924 5.571183 2.514487 33 H 8.432738 9.677641 9.080513 6.976410 4.727553 34 H 8.842835 9.658264 8.786432 6.784248 5.803821 35 H 7.495132 7.820216 6.779028 5.075458 5.367613 36 H 5.313177 5.508384 4.516209 2.874805 3.598235 26 27 28 29 30 26 C 0.000000 27 C 1.398691 0.000000 28 C 2.426496 1.398555 0.000000 29 C 2.819056 2.432164 1.400778 0.000000 30 C 2.443741 2.802152 2.417944 1.398492 0.000000 31 C 1.406705 2.413363 2.780482 2.418554 1.398828 32 H 2.155344 3.396682 3.869495 3.406177 2.159495 33 H 3.420504 3.884420 3.402983 2.158177 1.082364 34 H 3.900389 3.410959 2.158346 1.081768 2.156415 35 H 3.399762 2.144521 1.082526 2.159387 3.402162 36 H 2.155893 1.081915 2.148661 3.406764 3.883904 31 32 33 34 35 31 C 0.000000 32 H 1.089044 0.000000 33 H 2.154152 2.482928 0.000000 34 H 3.401257 4.303257 2.490730 0.000000 35 H 3.862938 4.951933 4.303580 2.491386 0.000000 36 H 3.399753 4.296863 4.966148 4.296658 2.457298 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582551 0.048841 0.590358 2 6 0 0.576396 1.598473 0.549541 3 6 0 1.147595 2.726767 1.080974 4 6 0 0.630916 3.973576 0.629069 5 6 0 -0.385266 4.035737 -0.311398 6 6 0 -0.961558 2.854528 -0.859519 7 6 0 -0.457072 1.659296 -0.412071 8 6 0 -0.574756 0.123319 -0.558194 9 6 0 -1.874783 -0.577964 -0.248059 10 6 0 -3.132788 -0.047537 -0.534007 11 6 0 -4.298399 -0.784723 -0.272297 12 6 0 -4.219489 -2.072033 0.258726 13 6 0 -2.958933 -2.620433 0.546222 14 6 0 -1.803162 -1.881549 0.296291 15 1 0 -0.829255 -2.306674 0.522816 16 1 0 -2.876994 -3.619331 0.955020 17 1 0 -5.119972 -2.649313 0.423230 18 1 0 -5.263635 -0.343908 -0.488124 19 1 0 -3.213915 0.956864 -0.928805 20 1 0 -0.199509 -0.259997 -1.497467 21 1 0 -1.718570 2.925513 -1.632629 22 1 0 -0.755431 4.996663 -0.644772 23 1 0 1.048611 4.885851 1.034780 24 1 0 1.917592 2.710943 1.842343 25 1 0 0.179970 -0.381423 1.494828 26 6 0 1.812993 -0.708022 0.232708 27 6 0 2.986486 -0.061603 -0.169028 28 6 0 4.112479 -0.805590 -0.535880 29 6 0 4.092993 -2.205102 -0.479632 30 6 0 2.928538 -2.861346 -0.068332 31 6 0 1.799207 -2.113807 0.281692 32 1 0 0.887959 -2.620550 0.596103 33 1 0 2.899672 -3.941945 -0.013701 34 1 0 4.982022 -2.772375 -0.720567 35 1 0 5.008746 -0.284349 -0.847129 36 1 0 3.029036 1.019061 -0.198915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4047435 0.2958990 0.1803657 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1365.0626973917 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.55D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999898 0.000776 -0.007026 0.012411 Ang= 1.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.724446129 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.014059063 0.002883942 0.017750646 2 6 -0.019687489 -0.003546757 -0.018905738 3 6 0.001429679 -0.004111077 0.015719885 4 6 0.007817874 0.001368569 -0.012630750 5 6 -0.012275211 -0.000661624 -0.010039593 6 6 0.002475626 0.003499806 0.014594304 7 6 0.010999336 0.001986301 -0.017052438 8 6 0.016008474 -0.011246416 0.014332316 9 6 0.003571086 -0.000541485 -0.013094579 10 6 0.000906070 -0.005558147 -0.002357136 11 6 0.003589592 0.004454371 -0.000213982 12 6 0.004014747 0.006590045 0.000791004 13 6 -0.003702929 0.000216626 0.006170067 14 6 -0.005193271 -0.003972826 0.005623352 15 1 -0.004746847 -0.003622431 0.000601054 16 1 0.000485381 -0.001278070 -0.003011869 17 1 -0.000297010 -0.003069662 -0.001369791 18 1 -0.002359055 -0.001329740 0.001073232 19 1 -0.001267244 0.000965295 0.002694698 20 1 -0.002681538 0.010909172 0.000013096 21 1 -0.001880759 -0.002151253 0.000713856 22 1 -0.000430848 -0.000073004 0.003231958 23 1 0.001354036 0.000031313 0.003016062 24 1 0.002677882 0.001784570 -0.001585909 25 1 0.002796243 -0.012624351 0.000745874 26 6 0.004367462 0.009446491 -0.005199415 27 6 -0.000456728 0.004927943 -0.007395216 28 6 0.000026279 -0.003642092 -0.004449238 29 6 0.000080331 -0.003858070 0.005992385 30 6 -0.000363199 -0.002586665 0.007831189 31 6 0.002314376 0.004931958 -0.000803123 32 1 0.004289151 0.004155135 -0.001145050 33 1 -0.000301709 -0.000079930 -0.003049874 34 1 -0.000293678 0.003391295 -0.001671754 35 1 0.001628834 0.002950673 0.000493847 36 1 -0.000835878 -0.000539905 0.002586627 ------------------------------------------------------------------- Cartesian Forces: Max 0.019687489 RMS 0.006516323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021998581 RMS 0.004352005 Search for a local minimum. Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00517 0.01033 0.01607 0.01888 Eigenvalues --- 0.01921 0.02068 0.02143 0.02713 0.02765 Eigenvalues --- 0.02768 0.02785 0.02799 0.02827 0.02836 Eigenvalues --- 0.02840 0.02849 0.02853 0.02859 0.02861 Eigenvalues --- 0.02862 0.02864 0.02865 0.02869 0.02871 Eigenvalues --- 0.02879 0.02889 0.02893 0.03106 0.03792 Eigenvalues --- 0.03863 0.05524 0.06802 0.06974 0.07252 Eigenvalues --- 0.10795 0.10969 0.15513 0.15917 0.15939 Eigenvalues --- 0.15977 0.15989 0.15993 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16026 Eigenvalues --- 0.16152 0.20685 0.21400 0.21994 0.21996 Eigenvalues --- 0.22000 0.22003 0.22032 0.22485 0.23414 Eigenvalues --- 0.23581 0.24017 0.24633 0.28571 0.29635 Eigenvalues --- 0.30967 0.31513 0.32014 0.32591 0.33031 Eigenvalues --- 0.33232 0.33241 0.33246 0.33249 0.33252 Eigenvalues --- 0.33261 0.33277 0.33331 0.33408 0.33437 Eigenvalues --- 0.33482 0.33582 0.34240 0.41926 0.43514 Eigenvalues --- 0.47303 0.50369 0.50509 0.50676 0.50950 Eigenvalues --- 0.51762 0.54118 0.55360 0.56008 0.56534 Eigenvalues --- 0.56611 0.56712 0.56736 0.56815 0.57511 Eigenvalues --- 0.58360 0.63477 RFO step: Lambda=-9.70583441D-04 EMin= 6.65228504D-07 Quartic linear search produced a step of -0.90285. Iteration 1 RMS(Cart)= 0.19727230 RMS(Int)= 0.01535483 Iteration 2 RMS(Cart)= 0.05074474 RMS(Int)= 0.00100783 Iteration 3 RMS(Cart)= 0.00176627 RMS(Int)= 0.00017353 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00017352 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92942 -0.01329 -0.04626 0.01000 -0.03629 2.89313 R2 3.08441 -0.00145 -0.03898 0.00249 -0.03639 3.04802 R3 2.03991 0.01111 0.02932 -0.00842 0.02090 2.06081 R4 2.81229 0.02200 0.05272 -0.01611 0.03661 2.84890 R5 2.59226 0.00854 0.02935 -0.00232 0.02710 2.61936 R6 2.67011 -0.01179 -0.03755 0.00432 -0.03324 2.63687 R7 2.68960 -0.00885 -0.03423 -0.00028 -0.03453 2.65506 R8 2.04652 0.00290 0.00705 -0.00146 0.00559 2.05211 R9 2.61914 0.00679 0.02708 0.00261 0.02959 2.64873 R10 2.04520 0.00321 0.00816 -0.00078 0.00739 2.05259 R11 2.69099 -0.00995 -0.03509 -0.00006 -0.03523 2.65576 R12 2.04539 0.00316 0.00805 -0.00075 0.00730 2.05269 R13 2.59333 0.00887 0.02850 -0.00024 0.02830 2.62163 R14 2.04912 0.00202 0.00427 -0.00018 0.00409 2.05321 R15 2.92415 -0.01103 -0.03059 0.00862 -0.02196 2.90219 R16 2.85221 0.00920 0.01834 -0.00362 0.01472 2.86693 R17 2.04403 0.01046 0.02860 -0.00482 0.02378 2.06782 R18 2.63594 0.00224 0.01203 0.00347 0.01550 2.65144 R19 2.67300 -0.00606 -0.02248 -0.00342 -0.02589 2.64711 R20 2.65275 -0.00500 -0.01538 -0.00192 -0.01731 2.63544 R21 2.04516 0.00304 0.00623 -0.00032 0.00591 2.05106 R22 2.63573 -0.00334 0.00085 0.00523 0.00607 2.64180 R23 2.04630 0.00288 0.00712 -0.00048 0.00664 2.05295 R24 2.65397 -0.00639 -0.01665 -0.00093 -0.01759 2.63638 R25 2.04508 0.00298 0.00758 -0.00066 0.00692 2.05201 R26 2.63495 -0.00156 0.00218 0.00445 0.00664 2.64159 R27 2.04547 0.00323 0.00786 -0.00062 0.00724 2.05272 R28 2.05324 -0.00559 -0.00067 0.00168 0.00101 2.05424 R29 2.64314 0.00300 0.00071 0.00758 0.00833 2.65147 R30 2.65829 -0.00038 -0.00356 -0.00661 -0.01012 2.64817 R31 2.64289 -0.00135 -0.00166 -0.00626 -0.00794 2.63495 R32 2.04452 0.00247 0.00640 0.00102 0.00742 2.05195 R33 2.64709 -0.00729 -0.01302 0.00946 -0.00361 2.64348 R34 2.04568 0.00322 0.00779 -0.00071 0.00709 2.05276 R35 2.64277 -0.00233 -0.00172 -0.00492 -0.00667 2.63610 R36 2.04424 0.00339 0.00847 -0.00096 0.00751 2.05175 R37 2.64340 -0.00420 -0.01058 0.00789 -0.00267 2.64073 R38 2.04537 0.00307 0.00804 -0.00079 0.00725 2.05262 R39 2.05799 -0.00457 -0.00268 0.00339 0.00071 2.05870 A1 1.50379 -0.00279 -0.00449 -0.00094 -0.00494 1.49885 A2 2.00317 -0.00312 -0.02049 0.00952 -0.01146 1.99171 A3 2.10058 -0.00360 -0.03165 0.00398 -0.02805 2.07253 A4 1.92128 -0.00107 0.02759 0.02540 0.05318 1.97446 A5 2.02677 0.00554 -0.00463 -0.00527 -0.01003 2.01673 A6 1.88283 0.00410 0.02932 -0.02378 0.00569 1.88852 A7 2.51558 -0.00350 -0.01422 -0.00222 -0.01693 2.49864 A8 1.63469 0.00378 0.01108 0.00006 0.01161 1.64630 A9 2.13272 -0.00028 0.00319 0.00198 0.00517 2.13789 A10 2.03350 -0.00078 -0.00644 -0.00094 -0.00732 2.02618 A11 2.16085 -0.00094 -0.01347 0.00330 -0.01044 2.15041 A12 2.08763 0.00181 0.02100 -0.00177 0.01896 2.10659 A13 2.11870 0.00064 0.00220 0.00026 0.00250 2.12120 A14 2.07063 0.00050 0.01274 0.00128 0.01400 2.08463 A15 2.09385 -0.00114 -0.01494 -0.00153 -0.01649 2.07736 A16 2.11846 0.00041 0.00500 0.00020 0.00519 2.12365 A17 2.09388 -0.00102 -0.01550 -0.00148 -0.01698 2.07690 A18 2.07084 0.00061 0.01050 0.00127 0.01177 2.08261 A19 2.03552 -0.00116 -0.00725 0.00023 -0.00698 2.02854 A20 2.09747 0.00019 0.00433 0.00095 0.00515 2.10262 A21 2.14852 0.00107 0.00442 -0.00081 0.00349 2.15201 A22 2.12736 0.00119 0.00300 -0.00175 0.00123 2.12858 A23 1.64804 0.00041 -0.00960 -0.00174 -0.01075 1.63729 A24 2.50778 -0.00160 0.00654 0.00343 0.00953 2.51731 A25 1.49565 -0.00128 0.00317 0.00150 0.00507 1.50071 A26 2.03189 0.00914 0.02102 -0.00671 0.01433 2.04623 A27 1.92720 -0.00284 0.00895 0.01801 0.02710 1.95429 A28 2.10286 -0.00603 -0.04978 0.01635 -0.03390 2.06895 A29 1.99038 -0.00130 -0.00478 -0.00593 -0.01105 1.97933 A30 1.88871 0.00213 0.02025 -0.01737 0.00304 1.89175 A31 2.16277 -0.01735 -0.05599 0.00844 -0.04744 2.11533 A32 2.05293 0.02199 0.06428 -0.01521 0.04910 2.10203 A33 2.06577 -0.00462 -0.00730 0.00586 -0.00135 2.06442 A34 2.10708 0.00295 0.00713 -0.00364 0.00347 2.11056 A35 2.08898 -0.00134 -0.00138 -0.00153 -0.00289 2.08608 A36 2.08649 -0.00159 -0.00518 0.00522 0.00005 2.08654 A37 2.10446 -0.00089 -0.00532 -0.00017 -0.00551 2.09895 A38 2.08198 0.00064 0.00487 0.00218 0.00708 2.08906 A39 2.09675 0.00025 0.00043 -0.00202 -0.00157 2.09518 A40 2.08187 -0.00046 -0.00008 0.00147 0.00138 2.08325 A41 2.09801 0.00064 0.00290 -0.00261 0.00032 2.09832 A42 2.10300 -0.00017 -0.00255 0.00113 -0.00139 2.10161 A43 2.09482 0.00115 0.00350 -0.00035 0.00316 2.09798 A44 2.10088 -0.00126 -0.00370 0.00156 -0.00212 2.09877 A45 2.08745 0.00011 0.00022 -0.00125 -0.00102 2.08643 A46 2.11224 0.00188 0.00217 -0.00324 -0.00123 2.11101 A47 2.07854 0.00124 0.01213 -0.00505 0.00690 2.08545 A48 2.09240 -0.00311 -0.01431 0.00837 -0.00612 2.08628 A49 2.12664 -0.00646 0.00752 -0.01022 -0.00275 2.12389 A50 2.08492 0.01345 0.00225 0.00374 0.00594 2.09086 A51 2.07154 -0.00698 -0.00970 0.00629 -0.00331 2.06824 A52 2.10014 0.00458 0.00976 -0.00593 0.00385 2.10400 A53 2.09735 -0.00333 -0.01061 0.00038 -0.01026 2.08709 A54 2.08569 -0.00125 0.00082 0.00557 0.00636 2.09205 A55 2.10570 -0.00108 -0.00470 0.00101 -0.00368 2.10202 A56 2.07814 0.00167 0.00690 0.00057 0.00757 2.08571 A57 2.09917 -0.00058 -0.00205 -0.00185 -0.00380 2.09538 A58 2.08543 -0.00088 -0.00245 0.00297 0.00056 2.08599 A59 2.09849 0.00032 0.00274 -0.00294 -0.00006 2.09843 A60 2.09871 0.00057 0.00020 -0.00033 0.00001 2.09872 A61 2.08870 0.00282 0.00735 -0.00336 0.00399 2.09268 A62 2.10080 -0.00142 -0.00392 0.00113 -0.00278 2.09802 A63 2.09367 -0.00141 -0.00342 0.00216 -0.00125 2.09242 A64 2.11464 0.00154 -0.00007 -0.00126 -0.00144 2.11320 A65 2.07517 0.00269 0.01062 -0.00522 0.00518 2.08035 A66 2.09337 -0.00423 -0.01057 0.00659 -0.00419 2.08918 D1 -3.13334 -0.00145 -0.05259 0.00710 -0.04539 3.10446 D2 0.03220 -0.00197 -0.05581 0.01775 -0.03794 -0.00575 D3 1.22358 0.00135 -0.07888 -0.02150 -0.10056 1.12301 D4 -1.89408 0.00083 -0.08210 -0.01084 -0.09311 -1.98719 D5 -1.07083 0.00250 -0.06754 0.00121 -0.06622 -1.13705 D6 2.09470 0.00198 -0.07076 0.01187 -0.05877 2.03593 D7 -0.02942 0.00182 0.05088 -0.01618 0.03464 0.00522 D8 -2.15960 0.00735 0.10154 -0.03410 0.06743 -2.09217 D9 1.96153 -0.00029 0.04774 -0.02045 0.02722 1.98875 D10 1.97771 -0.00266 0.02976 -0.00390 0.02588 2.00359 D11 -0.15247 0.00287 0.08042 -0.02183 0.05868 -0.09380 D12 -2.31453 -0.00477 0.02663 -0.00818 0.01847 -2.29606 D13 -2.16024 0.00614 0.09005 -0.01899 0.07106 -2.08918 D14 1.99276 0.01167 0.14071 -0.03692 0.10385 2.09661 D15 -0.16930 0.00403 0.08691 -0.02327 0.06364 -0.10565 D16 -0.01844 -0.00228 0.07301 -0.34209 -0.26918 -0.28762 D17 3.13691 -0.00280 0.06476 -0.32569 -0.26095 2.87596 D18 1.75452 -0.00431 0.04505 -0.34454 -0.29914 1.45539 D19 -1.37331 -0.00483 0.03680 -0.32814 -0.29091 -1.66422 D20 -2.36343 0.00158 0.10375 -0.33390 -0.23052 -2.59395 D21 0.79192 0.00106 0.09550 -0.31750 -0.22229 0.56963 D22 -3.09674 -0.00195 -0.03909 0.01569 -0.02334 -3.12009 D23 -0.00831 -0.00011 0.00611 0.02866 0.03480 0.02648 D24 0.01662 -0.00133 -0.03532 0.00309 -0.03222 -0.01561 D25 3.10505 0.00051 0.00988 0.01606 0.02592 3.13096 D26 3.11119 0.00235 0.04592 -0.00762 0.03805 -3.13394 D27 -0.03399 0.00197 0.05882 -0.01866 0.04002 0.00603 D28 -0.01383 0.00207 0.04400 -0.00018 0.04379 0.02996 D29 3.12418 0.00169 0.05689 -0.01121 0.04576 -3.11325 D30 -0.01336 0.00021 0.01114 -0.00076 0.01035 -0.00301 D31 3.12912 0.00064 0.01258 -0.00440 0.00810 3.13722 D32 -3.10414 -0.00146 -0.03200 -0.01332 -0.04530 3.13374 D33 0.03833 -0.00104 -0.03056 -0.01696 -0.04755 -0.00922 D34 0.00696 0.00031 0.00588 -0.00446 0.00141 0.00837 D35 -3.13293 0.00004 0.00219 0.00466 0.00680 -3.12613 D36 -3.13553 -0.00012 0.00446 -0.00077 0.00367 -3.13186 D37 0.00777 -0.00039 0.00077 0.00835 0.00905 0.01682 D38 -0.00318 0.00036 0.00069 0.00716 0.00788 0.00470 D39 -3.08459 -0.00136 -0.04985 0.00053 -0.04929 -3.13387 D40 3.13673 0.00062 0.00436 -0.00185 0.00245 3.13918 D41 0.05532 -0.00110 -0.04617 -0.00848 -0.05471 0.00061 D42 0.00632 -0.00146 -0.02469 -0.00491 -0.02955 -0.02323 D43 -3.12924 -0.00083 -0.04658 0.01369 -0.03282 3.12112 D44 3.08580 0.00028 0.02746 0.00200 0.02945 3.11525 D45 -0.04976 0.00091 0.00558 0.02061 0.02618 -0.02359 D46 0.03230 -0.00201 -0.05578 0.01781 -0.03803 -0.00572 D47 2.09629 0.00661 -0.04036 0.01459 -0.02583 2.07046 D48 -1.89557 0.00179 -0.06658 -0.00213 -0.06895 -1.96452 D49 -3.11442 -0.00254 -0.03718 0.00196 -0.03524 3.13352 D50 -1.05043 0.00607 -0.02176 -0.00126 -0.02304 -1.07348 D51 1.24089 0.00126 -0.04798 -0.01798 -0.06616 1.17473 D52 2.40959 -0.00231 0.08100 0.04141 0.12300 2.53259 D53 -0.79606 -0.00200 0.10405 0.02454 0.12913 -0.66693 D54 0.64235 -0.00325 0.09419 0.03393 0.12792 0.77027 D55 -2.56330 -0.00294 0.11724 0.01706 0.13405 -2.42925 D56 -1.69186 0.00250 0.12825 0.04606 0.17399 -1.51787 D57 1.38567 0.00281 0.15130 0.02919 0.18012 1.56579 D58 3.09019 0.00078 0.01329 0.00008 0.01403 3.10423 D59 -0.09000 0.00125 0.04549 0.00170 0.04769 -0.04231 D60 0.01310 -0.00043 -0.01146 0.01778 0.00625 0.01935 D61 3.11609 0.00003 0.02075 0.01940 0.03990 -3.12719 D62 -3.08438 0.00037 -0.01936 -0.00145 -0.02014 -3.10452 D63 0.05958 0.00010 -0.01688 -0.03855 -0.05501 0.00457 D64 -0.00319 0.00011 0.00121 -0.01721 -0.01600 -0.01920 D65 3.14076 -0.00017 0.00370 -0.05431 -0.05087 3.08989 D66 -0.01870 0.00058 0.01889 -0.00533 0.01370 -0.00500 D67 3.12402 0.00024 0.01207 -0.00143 0.01068 3.13469 D68 -3.12175 0.00011 -0.01328 -0.00680 -0.01990 3.14154 D69 0.02097 -0.00022 -0.02009 -0.00290 -0.02292 -0.00195 D70 0.01384 -0.00041 -0.01557 -0.00811 -0.02374 -0.00991 D71 -3.10118 -0.00098 -0.04257 -0.00743 -0.05004 3.13197 D72 -3.12889 -0.00007 -0.00871 -0.01204 -0.02071 3.13359 D73 0.03928 -0.00064 -0.03572 -0.01136 -0.04700 -0.00772 D74 -0.00392 0.00005 0.00533 0.00872 0.01398 0.01006 D75 -3.13735 -0.00014 -0.00500 0.01429 0.00932 -3.12803 D76 3.11101 0.00063 0.03241 0.00798 0.04036 -3.13182 D77 -0.02241 0.00045 0.02208 0.01355 0.03569 0.01328 D78 -0.00135 0.00011 0.00182 0.00404 0.00605 0.00469 D79 3.13786 0.00039 -0.00061 0.04142 0.04095 -3.10438 D80 3.13213 0.00028 0.01208 -0.00148 0.01067 -3.14038 D81 -0.01184 0.00056 0.00965 0.03590 0.04557 0.03373 D82 -3.10859 -0.00065 -0.03072 0.04348 0.01275 -3.09583 D83 0.03210 -0.00075 -0.03902 0.06347 0.02435 0.05645 D84 0.01935 0.00003 -0.02251 0.02718 0.00470 0.02405 D85 -3.12315 -0.00008 -0.03081 0.04718 0.01629 -3.10685 D86 3.12289 0.00016 0.01566 -0.03984 -0.02412 3.09877 D87 -0.01562 -0.00067 0.02020 -0.08020 -0.06005 -0.07567 D88 -0.00537 -0.00034 0.00763 -0.02382 -0.01615 -0.02153 D89 3.13930 -0.00117 0.01217 -0.06419 -0.05208 3.08721 D90 -0.02409 0.00042 0.02538 -0.01215 0.01318 -0.01091 D91 3.13754 -0.00014 0.00350 0.00321 0.00672 -3.13892 D92 3.11839 0.00053 0.03369 -0.03201 0.00156 3.11996 D93 -0.00316 -0.00003 0.01181 -0.01665 -0.00490 -0.00806 D94 0.01430 -0.00065 -0.01272 -0.00685 -0.01964 -0.00534 D95 -3.09167 -0.00106 -0.04795 0.00285 -0.04511 -3.13678 D96 3.13561 -0.00005 0.00941 -0.02237 -0.01302 3.12259 D97 0.02964 -0.00047 -0.02582 -0.01267 -0.03848 -0.00885 D98 -0.00026 0.00028 -0.00220 0.01039 0.00819 0.00793 D99 -3.13490 0.00033 -0.00905 0.02204 0.01300 -3.12189 D100 3.10571 0.00069 0.03303 0.00063 0.03366 3.13937 D101 -0.02893 0.00074 0.02618 0.01229 0.03847 0.00955 D102 -0.00414 0.00021 0.00466 0.00508 0.00984 0.00570 D103 3.13435 0.00107 0.00018 0.04584 0.04597 -3.10287 D104 3.13053 0.00017 0.01148 -0.00652 0.00504 3.13556 D105 -0.01418 0.00102 0.00699 0.03424 0.04116 0.02699 Item Value Threshold Converged? Maximum Force 0.021999 0.000450 NO RMS Force 0.004352 0.000300 NO Maximum Displacement 1.133152 0.001800 NO RMS Displacement 0.232053 0.001200 NO Predicted change in Energy=-1.083165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019245 -0.016532 0.002630 2 6 0 0.154423 -0.084841 1.526098 3 6 0 1.079976 -0.149542 2.555884 4 6 0 0.553322 -0.220764 3.856495 5 6 0 -0.828969 -0.221901 4.088645 6 6 0 -1.754645 -0.161959 3.032907 7 6 0 -1.222187 -0.107710 1.753000 8 6 0 -1.572827 -0.051953 0.258830 9 6 0 -2.348207 -1.206483 -0.347365 10 6 0 -3.453410 -1.765493 0.311936 11 6 0 -4.189005 -2.797223 -0.270633 12 6 0 -3.837019 -3.288714 -1.531145 13 6 0 -2.750968 -2.729128 -2.204718 14 6 0 -2.016013 -1.695241 -1.617394 15 1 0 -1.193594 -1.243533 -2.166287 16 1 0 -2.472587 -3.091358 -3.190229 17 1 0 -4.404702 -4.098100 -1.980318 18 1 0 -5.037285 -3.219761 0.260489 19 1 0 -3.736903 -1.392678 1.291060 20 1 0 -2.056448 0.883150 -0.039592 21 1 0 -2.822058 -0.156774 3.235664 22 1 0 -1.191036 -0.263691 5.111912 23 1 0 1.230097 -0.277642 4.704157 24 1 0 2.153454 -0.142278 2.392074 25 1 0 0.389164 -0.900709 -0.517617 26 6 0 0.535028 1.203625 -0.717063 27 6 0 0.814486 2.397999 -0.035847 28 6 0 1.238857 3.528736 -0.732674 29 6 0 1.404771 3.484778 -2.120974 30 6 0 1.148559 2.297220 -2.806529 31 6 0 0.720379 1.166671 -2.105611 32 1 0 0.556105 0.231041 -2.638940 33 1 0 1.291324 2.245346 -3.882056 34 1 0 1.739665 4.365959 -2.659677 35 1 0 1.452892 4.443815 -0.187867 36 1 0 0.708150 2.436648 1.044085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530978 0.000000 3 C 2.768022 1.386107 0.000000 4 C 3.896052 2.368194 1.405000 0.000000 5 C 4.178177 2.748180 2.449217 1.401650 0.000000 6 C 3.514315 2.433302 2.874505 2.451217 1.405366 7 C 2.147850 1.395372 2.438509 2.754977 2.371265 8 C 1.612944 2.142532 3.510463 4.182368 3.905086 9 C 2.672697 3.321311 4.615021 5.202206 4.791208 10 C 3.900496 4.161159 5.310197 5.568122 4.851175 11 C 5.051365 5.426843 6.539233 6.794188 6.076630 12 C 5.284923 5.961808 7.122854 7.596978 7.073596 13 C 4.461462 5.417799 6.632777 7.344965 7.041781 14 C 3.095935 4.145567 5.421308 6.224067 6.011546 15 H 2.771410 4.097979 5.353956 6.353871 6.348296 16 H 5.085089 6.179326 7.368365 8.188574 7.994828 17 H 6.337396 7.013332 8.139406 8.583945 8.040094 18 H 5.991299 6.195428 7.219139 7.292470 6.430542 19 H 4.202675 4.111946 5.132980 5.134283 4.201581 20 H 2.262678 2.876863 4.200012 4.817574 4.446367 21 H 4.306412 3.433253 3.960811 3.432595 2.168921 22 H 5.256484 3.834098 3.421082 2.149581 1.086239 23 H 4.861964 3.360700 2.157318 1.086182 2.149817 24 H 3.206259 2.179297 1.085929 2.170510 3.432134 25 H 1.090534 2.213033 3.238500 4.429686 4.812720 26 C 1.507572 2.614723 3.583325 4.790266 5.194944 27 C 2.542410 3.006634 3.643834 4.698559 5.155217 28 C 3.820608 4.397270 4.936556 5.965666 6.448899 29 C 4.323026 5.254206 5.931845 7.084218 7.568912 30 C 3.810535 5.043231 5.894644 7.147757 7.602632 31 C 2.517189 3.882770 4.857084 6.123691 6.534326 32 H 2.706918 4.196269 5.235025 6.511129 6.883603 33 H 4.671730 5.997537 6.872207 8.155459 8.609009 34 H 5.408692 6.312157 6.930153 8.056422 8.554893 35 H 4.688958 5.013224 5.363410 6.238941 6.727878 36 H 2.752692 2.626187 3.018638 3.872398 4.324346 6 7 8 9 10 6 C 0.000000 7 C 1.387305 0.000000 8 C 2.782205 1.535775 0.000000 9 C 3.587421 2.624264 1.517111 0.000000 10 C 3.586197 3.131017 2.544727 1.403084 0.000000 11 C 4.876895 4.486712 3.828998 2.434107 1.394616 12 C 5.911299 5.267044 4.336727 2.820209 2.421633 13 C 5.917409 4.987237 3.824179 2.435246 2.784881 14 C 4.903525 3.809195 2.533184 1.400788 2.406940 15 H 5.340056 4.080653 2.728529 2.154758 3.394231 16 H 6.915507 5.907721 4.684395 3.413224 3.871059 17 H 6.902785 6.323708 5.422602 3.906041 3.405942 18 H 5.273726 5.144650 4.694410 3.413783 2.150861 19 H 2.911709 2.861526 2.747047 2.155825 1.085377 20 H 3.259384 2.211602 1.094241 2.132233 3.015027 21 H 1.086512 2.181808 3.230033 3.763579 3.396287 22 H 2.156448 3.362676 4.872680 5.659648 5.514845 23 H 3.422739 3.840820 5.260062 6.259783 6.590944 24 H 3.960340 3.435776 4.294655 5.376059 6.196670 25 H 4.212824 2.894996 2.274349 2.759653 4.025095 26 C 4.601054 3.302820 2.640435 3.776022 5.077612 27 C 4.750902 3.691421 3.433418 4.805410 5.972483 28 C 6.063157 5.045696 4.659396 5.952965 7.151045 29 C 7.059963 5.900386 5.199810 6.264061 7.555549 30 C 6.969588 5.673926 4.724508 5.527277 6.885389 31 C 5.856225 4.504053 3.512039 4.259051 5.644700 32 H 6.137089 4.750391 3.606869 3.968982 5.363770 33 H 7.930306 6.603671 5.534246 6.136396 7.495926 34 H 8.069557 6.946798 6.245657 7.287633 8.566984 35 H 6.471076 5.624890 5.437503 6.811730 7.929509 36 H 4.095550 3.271471 3.465922 4.954782 5.959246 11 12 13 14 15 11 C 0.000000 12 C 1.397980 0.000000 13 C 2.411072 1.395114 0.000000 14 C 2.783886 2.421293 1.397867 0.000000 15 H 3.870393 3.402038 2.152646 1.087059 0.000000 16 H 3.399507 2.157123 1.086250 2.152072 2.469562 17 H 2.159127 1.085876 2.158536 3.407533 4.300506 18 H 1.086374 2.157625 3.397824 3.870231 4.956680 19 H 2.148495 3.401444 3.870223 3.392950 4.294638 20 H 4.259851 4.774895 4.268335 3.023110 3.128919 21 H 4.597242 5.793244 6.018290 5.154489 5.745783 22 H 6.661711 7.764162 7.876855 6.929176 7.343860 23 H 7.775827 8.580280 8.342134 7.246297 7.349165 24 H 7.373298 7.821603 7.202475 5.989322 5.761436 25 H 4.961592 4.958874 4.006227 2.761461 2.311010 26 C 6.206656 6.321284 5.336425 3.965076 3.328208 27 C 7.216674 7.497408 6.610892 5.221841 4.672464 28 C 8.348229 8.536960 7.566140 6.218266 5.544963 29 C 8.612644 8.585130 7.475949 6.227997 5.395413 30 C 7.802161 7.595081 6.390044 5.231473 4.293312 31 C 6.571275 6.399246 5.218939 3.989579 3.078321 32 H 6.106990 5.737197 4.459583 3.371930 2.336497 33 H 8.276707 7.902690 6.625631 5.620978 4.614213 34 H 9.600408 9.537662 8.409104 7.206220 6.349318 35 H 9.179895 9.464648 8.555188 7.194779 6.577535 36 H 7.287251 7.750493 7.014661 5.619345 5.240883 16 17 18 19 20 16 H 0.000000 17 H 2.492084 0.000000 18 H 4.301351 2.488545 0.000000 19 H 4.956406 4.297346 2.468057 0.000000 20 H 5.088851 5.838970 5.080288 3.126333 0.000000 21 H 7.072907 6.726462 4.810488 2.479090 3.520640 22 H 8.863612 8.679290 6.860633 4.728103 5.348100 23 H 9.162325 9.540915 8.226927 6.128917 5.886592 24 H 7.826841 8.819056 8.106866 6.121441 4.968679 25 H 4.486805 5.945079 5.952294 4.531862 3.064585 26 C 5.797343 7.355613 7.181408 5.387276 2.697669 27 C 7.133584 8.556880 8.117282 6.070013 3.246081 28 C 7.977471 9.569483 9.269225 7.285190 4.282350 29 C 7.708617 9.553523 9.598036 7.865644 4.804233 30 C 6.503592 8.510080 8.837893 7.367043 4.464035 31 C 5.431597 7.348468 7.615111 6.160763 3.472692 32 H 4.529375 6.617013 7.183365 6.042456 3.742631 33 H 6.567044 8.735023 9.331633 8.079568 5.275195 34 H 8.581149 10.481177 10.582890 8.874853 5.779729 35 H 9.011237 10.511356 10.052553 7.948952 5.001578 36 H 7.655414 8.831263 8.100556 5.872242 3.351225 21 22 23 24 25 21 H 0.000000 22 H 2.488367 0.000000 23 H 4.311732 2.455268 0.000000 24 H 5.046541 4.312525 2.493319 0.000000 25 H 4.995248 5.881702 5.325626 3.486292 0.000000 26 C 5.361415 6.253740 5.662764 3.754662 2.118791 27 C 5.518524 6.132385 5.458885 3.760405 3.360725 28 C 6.769174 7.378758 6.636845 4.906819 4.515330 29 C 7.734375 8.550081 7.795430 5.838121 4.778568 30 C 7.635181 8.644864 7.940212 5.829788 4.005315 31 C 6.544432 7.602111 6.979885 4.898593 2.627830 32 H 6.787736 7.960714 7.391488 5.291691 2.410133 33 H 8.564580 9.661721 8.949428 6.768214 4.693720 34 H 8.718915 9.508957 8.720593 6.783481 5.843806 35 H 7.152704 7.565621 6.802476 5.308401 5.459321 36 H 4.898084 5.238889 4.586494 3.249129 3.698462 26 27 28 29 30 26 C 0.000000 27 C 1.403097 0.000000 28 C 2.429353 1.394354 0.000000 29 C 2.816217 2.424310 1.398870 0.000000 30 C 2.436850 2.792568 2.413640 1.394964 0.000000 31 C 1.401351 2.410175 2.780850 2.417074 1.397414 32 H 2.154060 3.396845 3.869727 3.402253 2.155964 33 H 3.416774 3.878659 3.401243 2.156495 1.086201 34 H 3.901955 3.407830 2.159883 1.085741 2.156537 35 H 3.409010 2.148496 1.086276 2.158465 3.399688 36 H 2.156840 1.085843 2.152017 3.406091 3.878225 31 32 33 34 35 31 C 0.000000 32 H 1.089417 0.000000 33 H 2.155290 2.478570 0.000000 34 H 3.403142 4.301021 2.488417 0.000000 35 H 3.867039 4.955749 4.301907 2.489608 0.000000 36 H 3.396112 4.295636 4.964227 4.301641 2.470033 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578689 -0.023771 0.618315 2 6 0 0.490907 1.504688 0.619422 3 6 0 0.981289 2.643575 1.238903 4 6 0 0.463331 3.867127 0.782105 5 6 0 -0.490576 3.922278 -0.243391 6 6 0 -0.982331 2.757642 -0.857276 7 6 0 -0.474644 1.555399 -0.386661 8 6 0 -0.544034 0.028729 -0.538545 9 6 0 -1.862207 -0.668372 -0.259084 10 6 0 -3.073931 -0.153225 -0.743846 11 6 0 -4.277263 -0.822110 -0.521276 12 6 0 -4.292946 -2.026825 0.187783 13 6 0 -3.092525 -2.558555 0.659581 14 6 0 -1.888446 -1.885039 0.434630 15 1 0 -0.955647 -2.326268 0.776536 16 1 0 -3.086490 -3.500085 1.201267 17 1 0 -5.231280 -2.542586 0.368468 18 1 0 -5.204648 -0.401848 -0.900149 19 1 0 -3.075120 0.781299 -1.295848 20 1 0 -0.160190 -0.330541 -1.498207 21 1 0 -1.716492 2.823518 -1.655509 22 1 0 -0.852342 4.891512 -0.574485 23 1 0 0.806878 4.793821 1.232665 24 1 0 1.725368 2.617075 2.029400 25 1 0 0.224707 -0.491084 1.537870 26 6 0 1.881931 -0.674900 0.230545 27 6 0 2.888064 0.033701 -0.443445 28 6 0 4.062123 -0.606138 -0.838936 29 6 0 4.259519 -1.962134 -0.557605 30 6 0 3.274445 -2.672108 0.129046 31 6 0 2.097604 -2.028694 0.521257 32 1 0 1.346308 -2.576554 1.088911 33 1 0 3.423922 -3.720768 0.369463 34 1 0 5.176919 -2.455932 -0.863180 35 1 0 4.830992 -0.040543 -1.357530 36 1 0 2.753123 1.091374 -0.648808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4226009 0.2810097 0.1820917 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1364.5499839739 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.55D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000135 -0.003587 -0.002809 Ang= 0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.001661 0.002883 -0.015072 Ang= -1.77 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.730921630 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001940085 0.005233439 0.005412936 2 6 -0.003703139 -0.002563287 -0.004644118 3 6 0.000189301 0.001082464 0.002118213 4 6 -0.000640950 -0.000222063 -0.001018837 5 6 0.000010472 0.000664991 -0.001126813 6 6 -0.000070968 -0.000635176 0.001016085 7 6 0.002009873 0.000490154 -0.003501555 8 6 0.002187520 -0.006136397 0.003951916 9 6 -0.000814875 0.000276724 -0.000732682 10 6 0.002081923 -0.000150834 -0.000597307 11 6 0.000613470 -0.000425396 -0.001546043 12 6 0.000401511 0.000880620 0.001712556 13 6 0.000577651 0.001412986 0.000897397 14 6 -0.002517014 -0.000653022 -0.001350383 15 1 -0.000172376 -0.001553326 0.000403259 16 1 0.000010546 -0.000422291 -0.000475085 17 1 -0.000354023 -0.000228729 -0.000427696 18 1 -0.000334328 -0.000192533 0.000263406 19 1 -0.000028741 -0.000128757 0.000856643 20 1 0.001701539 0.003754236 -0.000447711 21 1 -0.000348879 -0.000190362 0.000107407 22 1 -0.000241672 -0.000285370 0.000528003 23 1 0.000404292 0.000177808 0.000463984 24 1 0.000670683 0.000024911 -0.000558430 25 1 -0.002078990 -0.005086801 0.000578581 26 6 0.002374245 0.003138157 0.000646924 27 6 -0.000936869 -0.000188594 -0.002394517 28 6 0.001027525 0.000182692 -0.002165245 29 6 -0.000647787 0.000252274 0.002535206 30 6 -0.000555945 -0.001975916 0.001775078 31 6 0.002184305 0.000791204 -0.001278807 32 1 -0.000720938 0.001390896 -0.000249214 33 1 -0.000053722 -0.000101874 -0.000525370 34 1 0.000232260 0.000588968 -0.000272619 35 1 0.000094076 0.000708464 -0.000003097 36 1 -0.000609891 0.000089740 0.000047932 ------------------------------------------------------------------- Cartesian Forces: Max 0.006136397 RMS 0.001719738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005662257 RMS 0.000969077 Search for a local minimum. Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 DE= -5.09D-04 DEPred=-1.08D-03 R= 4.70D-01 Trust test= 4.70D-01 RLast= 8.69D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00281 0.00780 0.01608 0.01825 Eigenvalues --- 0.01929 0.02053 0.02201 0.02747 0.02766 Eigenvalues --- 0.02778 0.02788 0.02801 0.02827 0.02838 Eigenvalues --- 0.02841 0.02849 0.02856 0.02859 0.02861 Eigenvalues --- 0.02863 0.02864 0.02865 0.02867 0.02871 Eigenvalues --- 0.02880 0.02882 0.02916 0.03077 0.03835 Eigenvalues --- 0.03846 0.05703 0.06583 0.06860 0.07723 Eigenvalues --- 0.10579 0.11186 0.15505 0.15939 0.15957 Eigenvalues --- 0.15991 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16036 Eigenvalues --- 0.16239 0.20606 0.21260 0.21993 0.21996 Eigenvalues --- 0.22000 0.22004 0.22043 0.22502 0.23433 Eigenvalues --- 0.23695 0.24371 0.25121 0.28499 0.29761 Eigenvalues --- 0.30997 0.31575 0.32014 0.32688 0.33153 Eigenvalues --- 0.33232 0.33242 0.33246 0.33250 0.33255 Eigenvalues --- 0.33262 0.33278 0.33333 0.33411 0.33440 Eigenvalues --- 0.33478 0.33588 0.34306 0.42211 0.46078 Eigenvalues --- 0.48382 0.50371 0.50488 0.50657 0.50977 Eigenvalues --- 0.52762 0.54196 0.55904 0.56201 0.56533 Eigenvalues --- 0.56614 0.56712 0.56732 0.57061 0.57518 Eigenvalues --- 0.63262 0.68751 RFO step: Lambda=-8.43922446D-04 EMin= 4.46436145D-06 Quartic linear search produced a step of -0.09819. Iteration 1 RMS(Cart)= 0.08698061 RMS(Int)= 0.00220978 Iteration 2 RMS(Cart)= 0.00383795 RMS(Int)= 0.00001992 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00001968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89313 -0.00353 -0.00147 0.00895 0.00749 2.90062 R2 3.04802 -0.00197 -0.00067 0.00742 0.00680 3.05482 R3 2.06081 0.00314 0.00114 -0.00256 -0.00142 2.05939 R4 2.84890 0.00566 0.00214 -0.00896 -0.00682 2.84207 R5 2.61936 0.00122 0.00053 -0.00987 -0.00935 2.61002 R6 2.63687 -0.00253 -0.00082 0.01056 0.00968 2.64655 R7 2.65506 -0.00047 -0.00033 0.01009 0.00977 2.66483 R8 2.05211 0.00075 0.00022 -0.00079 -0.00057 2.05154 R9 2.64873 -0.00015 0.00004 -0.00950 -0.00945 2.63929 R10 2.05259 0.00060 0.00016 -0.00132 -0.00115 2.05143 R11 2.65576 -0.00073 -0.00036 0.00989 0.00954 2.66530 R12 2.05269 0.00059 0.00016 -0.00131 -0.00115 2.05154 R13 2.62163 0.00079 0.00032 -0.00947 -0.00915 2.61247 R14 2.05321 0.00036 0.00006 -0.00034 -0.00028 2.05293 R15 2.90219 -0.00326 -0.00117 0.00293 0.00175 2.90394 R16 2.86693 0.00157 0.00055 -0.00473 -0.00418 2.86275 R17 2.06782 0.00258 0.00078 -0.00257 -0.00180 2.06602 R18 2.65144 -0.00109 -0.00021 -0.00489 -0.00510 2.64634 R19 2.64711 0.00075 0.00010 0.00607 0.00616 2.65327 R20 2.63544 0.00001 0.00003 0.00341 0.00344 2.63888 R21 2.05106 0.00074 0.00010 -0.00020 -0.00010 2.05096 R22 2.64180 -0.00173 -0.00050 -0.00171 -0.00221 2.63959 R23 2.05295 0.00046 0.00012 -0.00129 -0.00117 2.05178 R24 2.63638 -0.00056 -0.00008 0.00340 0.00332 2.63970 R25 2.05201 0.00053 0.00014 -0.00129 -0.00114 2.05087 R26 2.64159 -0.00143 -0.00041 -0.00205 -0.00247 2.63912 R27 2.05272 0.00057 0.00014 -0.00128 -0.00113 2.05158 R28 2.05424 -0.00098 -0.00017 -0.00196 -0.00214 2.05211 R29 2.65147 -0.00023 -0.00074 0.00183 0.00110 2.65257 R30 2.64817 0.00074 0.00061 -0.00084 -0.00024 2.64793 R31 2.63495 0.00087 0.00060 -0.00126 -0.00066 2.63429 R32 2.05195 0.00011 -0.00003 -0.00131 -0.00134 2.05061 R33 2.64348 -0.00267 -0.00106 0.00273 0.00166 2.64514 R34 2.05276 0.00061 0.00015 -0.00121 -0.00105 2.05171 R35 2.63610 0.00035 0.00047 -0.00148 -0.00101 2.63508 R36 2.05175 0.00068 0.00018 -0.00130 -0.00111 2.05064 R37 2.64073 -0.00180 -0.00089 0.00267 0.00178 2.64251 R38 2.05262 0.00052 0.00016 -0.00154 -0.00138 2.05124 R39 2.05870 -0.00096 -0.00036 -0.00051 -0.00087 2.05783 A1 1.49885 -0.00029 -0.00000 0.00019 0.00013 1.49898 A2 1.99171 -0.00108 -0.00110 -0.00356 -0.00472 1.98699 A3 2.07253 0.00001 -0.00069 0.00712 0.00636 2.07890 A4 1.97446 -0.00175 -0.00222 -0.01846 -0.02068 1.95378 A5 2.01673 0.00097 0.00048 0.01050 0.01097 2.02770 A6 1.88852 0.00155 0.00263 0.00226 0.00494 1.89346 A7 2.49864 -0.00019 0.00012 0.00387 0.00403 2.50267 A8 1.64630 0.00041 0.00006 -0.00230 -0.00226 1.64404 A9 2.13789 -0.00021 -0.00016 -0.00138 -0.00159 2.13630 A10 2.02618 -0.00012 0.00002 0.00173 0.00171 2.02789 A11 2.15041 -0.00040 -0.00044 0.00345 0.00301 2.15342 A12 2.10659 0.00052 0.00042 -0.00514 -0.00472 2.10187 A13 2.12120 0.00004 -0.00001 -0.00016 -0.00017 2.12102 A14 2.08463 -0.00005 0.00001 -0.00443 -0.00441 2.08022 A15 2.07736 0.00001 -0.00001 0.00459 0.00459 2.08194 A16 2.12365 -0.00002 0.00003 -0.00156 -0.00153 2.12212 A17 2.07690 0.00006 -0.00002 0.00508 0.00506 2.08197 A18 2.08261 -0.00004 -0.00001 -0.00352 -0.00353 2.07908 A19 2.02854 -0.00024 -0.00010 0.00163 0.00147 2.03001 A20 2.10262 0.00007 -0.00004 -0.00123 -0.00128 2.10135 A21 2.15201 0.00017 0.00014 -0.00043 -0.00030 2.15171 A22 2.12858 0.00054 0.00021 0.00020 0.00039 2.12897 A23 1.63729 -0.00005 0.00001 0.00102 0.00101 1.63830 A24 2.51731 -0.00049 -0.00022 -0.00123 -0.00140 2.51591 A25 1.50071 -0.00007 -0.00015 0.00128 0.00107 1.50178 A26 2.04623 0.00164 0.00088 0.00703 0.00787 2.05409 A27 1.95429 -0.00164 -0.00169 -0.01233 -0.01401 1.94029 A28 2.06895 -0.00092 -0.00208 0.01039 0.00825 2.07720 A29 1.97933 -0.00028 0.00057 -0.00618 -0.00564 1.97369 A30 1.89175 0.00094 0.00190 -0.00098 0.00095 1.89270 A31 2.11533 -0.00290 -0.00143 0.01152 0.01010 2.12543 A32 2.10203 0.00395 0.00217 -0.01292 -0.01074 2.09129 A33 2.06442 -0.00104 -0.00066 0.00146 0.00080 2.06522 A34 2.11056 0.00053 0.00043 -0.00160 -0.00118 2.10937 A35 2.08608 -0.00013 0.00013 -0.00022 -0.00010 2.08598 A36 2.08654 -0.00040 -0.00057 0.00178 0.00120 2.08773 A37 2.09895 0.00001 -0.00004 0.00143 0.00140 2.10035 A38 2.08906 -0.00003 -0.00017 -0.00089 -0.00106 2.08800 A39 2.09518 0.00002 0.00020 -0.00054 -0.00034 2.09484 A40 2.08325 0.00001 -0.00014 0.00020 0.00005 2.08330 A41 2.09832 0.00012 0.00028 -0.00087 -0.00059 2.09774 A42 2.10161 -0.00013 -0.00014 0.00067 0.00053 2.10214 A43 2.09798 0.00007 0.00007 -0.00111 -0.00104 2.09694 A44 2.09877 -0.00030 -0.00019 0.00033 0.00014 2.09891 A45 2.08643 0.00023 0.00012 0.00078 0.00090 2.08734 A46 2.11101 0.00042 0.00036 -0.00026 0.00010 2.11111 A47 2.08545 0.00051 0.00064 -0.00264 -0.00198 2.08346 A48 2.08628 -0.00092 -0.00096 0.00295 0.00202 2.08830 A49 2.12389 0.00106 0.00109 -0.00355 -0.00247 2.12142 A50 2.09086 0.00075 -0.00034 0.00379 0.00345 2.09430 A51 2.06824 -0.00181 -0.00073 -0.00044 -0.00117 2.06707 A52 2.10400 0.00125 0.00068 -0.00016 0.00053 2.10453 A53 2.08709 -0.00071 -0.00015 0.00041 0.00027 2.08736 A54 2.09205 -0.00053 -0.00054 -0.00029 -0.00082 2.09123 A55 2.10202 -0.00033 -0.00015 0.00039 0.00025 2.10227 A56 2.08571 0.00052 0.00001 0.00053 0.00053 2.08625 A57 2.09538 -0.00019 0.00015 -0.00095 -0.00079 2.09458 A58 2.08599 -0.00030 -0.00032 0.00012 -0.00021 2.08578 A59 2.09843 0.00008 0.00030 -0.00123 -0.00093 2.09750 A60 2.09872 0.00023 0.00002 0.00104 0.00106 2.09977 A61 2.09268 0.00077 0.00041 -0.00087 -0.00046 2.09222 A62 2.09802 -0.00027 -0.00015 0.00093 0.00078 2.09880 A63 2.09242 -0.00050 -0.00025 -0.00007 -0.00032 2.09211 A64 2.11320 0.00043 0.00013 0.00092 0.00108 2.11427 A65 2.08035 0.00047 0.00065 -0.00178 -0.00111 2.07924 A66 2.08918 -0.00088 -0.00074 0.00085 0.00014 2.08931 D1 3.10446 -0.00020 -0.00126 0.02579 0.02453 3.12898 D2 -0.00575 -0.00043 -0.00234 0.01755 0.01520 0.00945 D3 1.12301 0.00198 0.00130 0.04645 0.04774 1.17075 D4 -1.98719 0.00176 0.00021 0.03821 0.03840 -1.94879 D5 -1.13705 0.00075 -0.00084 0.03947 0.03864 -1.09841 D6 2.03593 0.00053 -0.00193 0.03123 0.02931 2.06524 D7 0.00522 0.00039 0.00213 -0.01592 -0.01383 -0.00861 D8 -2.09217 0.00113 0.00442 -0.03008 -0.02568 -2.11786 D9 1.98875 -0.00011 0.00252 -0.02333 -0.02082 1.96792 D10 2.00359 -0.00112 0.00070 -0.02186 -0.02115 1.98245 D11 -0.09380 -0.00038 0.00299 -0.03601 -0.03301 -0.12680 D12 -2.29606 -0.00162 0.00108 -0.02927 -0.02815 -2.32421 D13 -2.08918 0.00034 0.00282 -0.02606 -0.02327 -2.11245 D14 2.09661 0.00108 0.00511 -0.04021 -0.03513 2.06148 D15 -0.10565 -0.00016 0.00320 -0.03346 -0.03027 -0.13592 D16 -0.28762 -0.00076 0.03437 -0.13559 -0.10125 -0.38886 D17 2.87596 -0.00058 0.03267 -0.12507 -0.09242 2.78354 D18 1.45539 -0.00051 0.03427 -0.12449 -0.09020 1.36519 D19 -1.66422 -0.00033 0.03257 -0.11397 -0.08138 -1.74559 D20 -2.59395 -0.00079 0.03392 -0.13937 -0.10546 -2.69941 D21 0.56963 -0.00060 0.03221 -0.12885 -0.09663 0.47299 D22 -3.12009 -0.00051 -0.00196 0.00677 0.00479 -3.11530 D23 0.02648 -0.00028 -0.00275 -0.00133 -0.00413 0.02235 D24 -0.01561 -0.00024 -0.00068 0.01654 0.01585 0.00024 D25 3.13096 -0.00001 -0.00147 0.00844 0.00693 3.13789 D26 -3.13394 0.00050 0.00126 -0.01639 -0.01515 3.13409 D27 0.00603 0.00045 0.00247 -0.01842 -0.01597 -0.00994 D28 0.02996 0.00034 0.00049 -0.02238 -0.02188 0.00808 D29 -3.11325 0.00030 0.00169 -0.02441 -0.02270 -3.13595 D30 -0.00301 0.00001 0.00019 -0.00396 -0.00379 -0.00680 D31 3.13722 0.00017 0.00057 -0.00358 -0.00302 3.13420 D32 3.13374 -0.00022 0.00097 0.00395 0.00487 3.13861 D33 -0.00922 -0.00006 0.00134 0.00433 0.00564 -0.00358 D34 0.00837 0.00014 0.00050 -0.00338 -0.00289 0.00548 D35 -3.12613 -0.00008 -0.00043 -0.00340 -0.00384 -3.12997 D36 -3.13186 -0.00002 0.00013 -0.00375 -0.00365 -3.13552 D37 0.01682 -0.00025 -0.00080 -0.00377 -0.00460 0.01222 D38 0.00470 -0.00006 -0.00070 -0.00136 -0.00206 0.00264 D39 -3.13387 -0.00024 -0.00058 0.01139 0.01080 -3.12307 D40 3.13918 0.00016 0.00023 -0.00131 -0.00108 3.13809 D41 0.00061 -0.00002 0.00035 0.01145 0.01178 0.01239 D42 -0.02323 -0.00018 0.00022 0.01379 0.01400 -0.00923 D43 3.12112 -0.00011 -0.00184 0.01725 0.01540 3.13652 D44 3.11525 -0.00000 0.00010 0.00064 0.00072 3.11597 D45 -0.02359 0.00008 -0.00196 0.00410 0.00212 -0.02147 D46 -0.00572 -0.00043 -0.00233 0.01747 0.01516 0.00943 D47 2.07046 0.00123 -0.00185 0.02866 0.02682 2.09728 D48 -1.96452 0.00143 -0.00047 0.03103 0.03054 -1.93397 D49 3.13352 -0.00049 -0.00058 0.01453 0.01397 -3.13569 D50 -1.07348 0.00116 -0.00010 0.02572 0.02564 -1.04784 D51 1.17473 0.00137 0.00128 0.02809 0.02935 1.20409 D52 2.53259 -0.00063 -0.00327 -0.06876 -0.07200 2.46060 D53 -0.66693 -0.00040 -0.00136 -0.06724 -0.06858 -0.73551 D54 0.77027 -0.00103 -0.00232 -0.08157 -0.08390 0.68637 D55 -2.42925 -0.00080 -0.00041 -0.08005 -0.08048 -2.50973 D56 -1.51787 -0.00072 -0.00314 -0.08106 -0.08420 -1.60207 D57 1.56579 -0.00049 -0.00123 -0.07953 -0.08078 1.48501 D58 3.10423 0.00011 0.00007 -0.00283 -0.00273 3.10149 D59 -0.04231 -0.00001 0.00027 -0.01287 -0.01257 -0.05488 D60 0.01935 -0.00028 -0.00186 -0.00385 -0.00572 0.01363 D61 -3.12719 -0.00040 -0.00166 -0.01389 -0.01556 3.14044 D62 -3.10452 0.00010 -0.00013 0.00425 0.00416 -3.10036 D63 0.00457 0.00048 0.00357 0.00584 0.00942 0.01398 D64 -0.01920 0.00026 0.00170 0.00608 0.00779 -0.01141 D65 3.08989 0.00064 0.00540 0.00767 0.01304 3.10294 D66 -0.00500 0.00009 0.00071 -0.00193 -0.00121 -0.00621 D67 3.13469 0.00003 0.00026 -0.00113 -0.00087 3.13382 D68 3.14154 0.00021 0.00051 0.00811 0.00864 -3.13301 D69 -0.00195 0.00016 0.00007 0.00891 0.00898 0.00703 D70 -0.00991 0.00010 0.00064 0.00552 0.00616 -0.00375 D71 3.13197 0.00005 0.00028 0.00994 0.01022 -3.14100 D72 3.13359 0.00015 0.00109 0.00473 0.00582 3.13941 D73 -0.00772 0.00011 0.00073 0.00914 0.00987 0.00216 D74 0.01006 -0.00012 -0.00079 -0.00332 -0.00411 0.00595 D75 -3.12803 -0.00024 -0.00146 -0.00360 -0.00505 -3.13308 D76 -3.13182 -0.00007 -0.00044 -0.00774 -0.00818 -3.13999 D77 0.01328 -0.00020 -0.00110 -0.00802 -0.00912 0.00416 D78 0.00469 -0.00006 -0.00040 -0.00258 -0.00296 0.00173 D79 -3.10438 -0.00047 -0.00409 -0.00407 -0.00816 -3.11254 D80 -3.14038 0.00007 0.00027 -0.00230 -0.00203 3.14077 D81 0.03373 -0.00034 -0.00343 -0.00379 -0.00722 0.02651 D82 -3.09583 -0.00016 -0.00459 0.01264 0.00803 -3.08781 D83 0.05645 -0.00026 -0.00663 0.01683 0.01019 0.06664 D84 0.02405 -0.00031 -0.00291 0.00230 -0.00061 0.02344 D85 -3.10685 -0.00041 -0.00495 0.00650 0.00155 -3.10530 D86 3.09877 0.00007 0.00407 -0.01126 -0.00718 3.09159 D87 -0.07567 0.00051 0.00809 -0.01133 -0.00325 -0.07892 D88 -0.02153 0.00021 0.00242 -0.00103 0.00139 -0.02014 D89 3.08721 0.00065 0.00644 -0.00111 0.00532 3.09253 D90 -0.01091 0.00022 0.00147 -0.00213 -0.00067 -0.01159 D91 -3.13892 -0.00001 -0.00028 0.00040 0.00012 -3.13881 D92 3.11996 0.00032 0.00351 -0.00634 -0.00283 3.11713 D93 -0.00806 0.00009 0.00176 -0.00380 -0.00204 -0.01009 D94 -0.00534 -0.00005 0.00055 0.00062 0.00116 -0.00418 D95 -3.13678 -0.00014 -0.00079 0.00879 0.00800 -3.12878 D96 3.12259 0.00019 0.00230 -0.00192 0.00037 3.12297 D97 -0.00885 0.00009 0.00097 0.00626 0.00722 -0.00163 D98 0.00793 -0.00006 -0.00104 0.00066 -0.00038 0.00755 D99 -3.12189 -0.00022 -0.00226 0.00153 -0.00073 -3.12262 D100 3.13937 0.00003 0.00029 -0.00753 -0.00725 3.13212 D101 0.00955 -0.00012 -0.00093 -0.00666 -0.00759 0.00195 D102 0.00570 -0.00001 -0.00046 -0.00044 -0.00089 0.00481 D103 -3.10287 -0.00047 -0.00449 -0.00032 -0.00483 -3.10770 D104 3.13556 0.00015 0.00075 -0.00130 -0.00054 3.13502 D105 0.02699 -0.00031 -0.00328 -0.00118 -0.00447 0.02251 Item Value Threshold Converged? Maximum Force 0.005662 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.356003 0.001800 NO RMS Displacement 0.087874 0.001200 NO Predicted change in Energy=-4.838884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022936 -0.018324 0.022693 2 6 0 0.164908 -0.077714 1.549900 3 6 0 1.087539 -0.112871 2.577091 4 6 0 0.562184 -0.200689 3.882795 5 6 0 -0.814461 -0.240785 4.114910 6 6 0 -1.743880 -0.201947 3.054750 7 6 0 -1.215824 -0.125585 1.779397 8 6 0 -1.571525 -0.058278 0.285948 9 6 0 -2.359093 -1.194345 -0.333738 10 6 0 -3.408507 -1.822374 0.348452 11 6 0 -4.152730 -2.835828 -0.259069 12 6 0 -3.865098 -3.235757 -1.566128 13 6 0 -2.828485 -2.609058 -2.261773 14 6 0 -2.084467 -1.597681 -1.650269 15 1 0 -1.298247 -1.097244 -2.207640 16 1 0 -2.597637 -2.902969 -3.281068 17 1 0 -4.445402 -4.023265 -2.036121 18 1 0 -4.957466 -3.314242 0.290827 19 1 0 -3.636858 -1.526386 1.367360 20 1 0 -2.042749 0.885791 -0.000349 21 1 0 -2.810898 -0.216922 3.258312 22 1 0 -1.179489 -0.297547 5.135755 23 1 0 1.244291 -0.238510 4.726457 24 1 0 2.160844 -0.080079 2.417326 25 1 0 0.374025 -0.914953 -0.487619 26 6 0 0.543789 1.184747 -0.714351 27 6 0 0.725476 2.418699 -0.070409 28 6 0 1.148644 3.537068 -0.786949 29 6 0 1.412343 3.442835 -2.158403 30 6 0 1.253630 2.218002 -2.805720 31 6 0 0.825067 1.099332 -2.084395 32 1 0 0.732486 0.137017 -2.585594 33 1 0 1.471653 2.127070 -3.865175 34 1 0 1.752966 4.313383 -2.709472 35 1 0 1.286179 4.482531 -0.271229 36 1 0 0.545889 2.497858 0.996831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534941 0.000000 3 C 2.768983 1.381161 0.000000 4 C 3.901850 2.369673 1.410168 0.000000 5 C 4.182938 2.750460 2.449256 1.396652 0.000000 6 C 3.514076 2.433820 2.872808 2.450223 1.410414 7 C 2.152218 1.400494 2.437614 2.755220 2.372548 8 C 1.616542 2.147825 3.510405 4.184532 3.907353 9 C 2.680323 3.341487 4.639158 5.224975 4.804751 10 C 3.890439 4.154108 5.301289 5.557683 4.839082 11 C 5.045186 5.433374 6.551238 6.806571 6.083583 12 C 5.290845 5.993648 7.172678 7.648741 7.109884 13 C 4.478983 5.467810 6.706772 7.419743 7.094159 14 C 3.119986 4.196554 5.489704 6.290560 6.057340 15 H 2.807842 4.159251 5.436416 6.431051 6.398610 16 H 5.109150 6.241151 7.462117 8.282978 8.060238 17 H 6.343841 7.048537 8.196728 8.644164 8.082455 18 H 5.978242 6.188627 7.212342 7.284435 6.421390 19 H 4.180487 4.072517 5.077539 5.071178 4.143396 20 H 2.254996 2.864500 4.176030 4.800513 4.439958 21 H 4.305727 3.434162 3.958876 3.430441 2.172577 22 H 5.259961 3.835894 3.423490 2.147723 1.085629 23 H 4.864729 3.358785 2.158734 1.085572 2.147662 24 H 3.210721 2.176280 1.085626 2.172063 3.429294 25 H 1.089782 2.212732 3.247289 4.432391 4.801070 26 C 1.503961 2.619960 3.579534 4.801408 5.215241 27 C 2.537974 3.028484 3.680922 4.745069 5.192413 28 C 3.816222 4.415342 4.964126 6.010098 6.492625 29 C 4.320561 5.263256 5.930720 7.105921 7.608033 30 C 3.809945 5.042525 5.868152 7.145936 7.630056 31 C 2.516424 3.876770 4.823669 6.112816 6.550981 32 H 2.707536 4.179780 5.180909 6.479437 6.887128 33 H 4.670869 5.990968 6.831374 8.141047 8.632196 34 H 5.405683 6.320278 6.926923 8.077920 8.596762 35 H 4.684001 5.036823 5.410185 6.301796 6.779426 36 H 2.748381 2.661692 3.099437 3.951103 4.367280 6 7 8 9 10 6 C 0.000000 7 C 1.382461 0.000000 8 C 2.777879 1.536699 0.000000 9 C 3.584019 2.629572 1.514900 0.000000 10 C 3.566626 3.120025 2.547635 1.400383 0.000000 11 C 4.870450 4.486221 3.830724 2.432524 1.396438 12 C 5.920818 5.280565 4.334402 2.820320 2.423168 13 C 5.935989 5.009927 3.818024 2.437019 2.787215 14 C 4.919479 3.831999 2.526224 1.404049 2.407998 15 H 5.356575 4.104556 2.715163 2.155535 3.393025 16 H 6.940246 5.935619 4.676406 3.415122 3.872804 17 H 6.915032 6.338790 5.419621 3.905584 3.406650 18 H 5.258592 5.136464 4.697438 3.411098 2.151341 19 H 2.860907 2.827264 2.755066 2.153292 1.085323 20 H 3.256705 2.207755 1.093290 2.130302 3.053050 21 H 1.086365 2.177106 3.224307 3.749974 3.376670 22 H 2.158300 3.360956 4.871506 5.666662 5.496535 23 H 3.424195 3.840583 5.261124 6.285187 6.582104 24 H 3.958286 3.436701 4.298119 5.407381 6.191406 25 H 4.188350 2.879251 2.262181 2.751667 3.978690 26 C 4.621955 3.321444 2.649578 3.772488 5.078677 27 C 4.767821 3.696459 3.396855 4.757940 5.937336 28 C 6.091435 5.058841 4.634322 5.907274 7.126035 29 C 7.100925 5.928504 5.209234 6.249526 7.566197 30 C 7.013297 5.710859 4.766694 5.550368 6.928850 31 C 5.890979 4.538122 3.564021 4.297049 5.690190 32 H 6.169341 4.787277 3.686782 4.049845 5.440189 33 H 7.978053 6.645163 5.591825 6.178792 7.561000 34 H 8.114332 6.976253 6.255894 7.272428 8.581330 35 H 6.495207 5.630259 5.394058 6.746765 7.885170 36 H 4.094755 3.255534 3.394500 4.882796 5.892542 11 12 13 14 15 11 C 0.000000 12 C 1.396811 0.000000 13 C 2.411612 1.396868 0.000000 14 C 2.783192 2.420955 1.396561 0.000000 15 H 3.868808 3.401985 2.151776 1.085929 0.000000 16 H 3.399309 2.158292 1.085651 2.150960 2.470082 17 H 2.157216 1.085272 2.159936 3.406810 4.300651 18 H 1.085756 2.155855 3.397883 3.868923 4.954523 19 H 2.150821 3.402851 3.872499 3.394272 4.293470 20 H 4.285954 4.770721 4.236199 2.981880 3.059222 21 H 4.585973 5.787912 6.016141 5.150569 5.739312 22 H 6.662369 7.794923 7.923742 6.968461 7.387765 23 H 7.792905 8.642105 8.428663 7.320561 7.435296 24 H 7.390430 7.882778 7.292674 6.072158 5.864320 25 H 4.922753 4.951715 4.034065 2.803935 2.405867 26 C 6.199160 6.301164 5.306571 3.940250 3.290971 27 C 7.172345 7.435282 6.535369 5.150053 4.585310 28 C 8.306444 8.462617 7.467765 6.128945 5.429777 29 C 8.602274 8.532630 7.390583 6.155703 5.287915 30 C 7.826581 7.581653 6.345081 5.199750 4.226184 31 C 6.602709 6.407749 5.208845 3.990956 3.057548 32 H 6.173804 5.792469 4.508470 3.437911 2.406268 33 H 8.322743 7.907367 6.594922 5.605851 4.562452 34 H 9.591295 9.479420 8.313261 7.126603 6.231903 35 H 9.118128 9.369332 8.437023 7.087452 6.446924 36 H 7.218207 7.674628 6.934370 5.540699 5.156959 16 17 18 19 20 16 H 0.000000 17 H 2.493831 0.000000 18 H 4.300741 2.485882 0.000000 19 H 4.958109 4.297887 2.469688 0.000000 20 H 5.042392 5.832318 5.120609 3.198501 0.000000 21 H 7.072752 6.722416 4.796574 2.443892 3.524897 22 H 8.924252 8.716821 6.844479 4.663637 5.340886 23 H 9.272552 9.614024 8.221724 6.063644 5.866121 24 H 7.942515 8.889566 8.102601 6.066925 4.944517 25 H 4.537217 5.940230 5.898081 4.461163 3.053016 26 C 5.758994 7.332291 7.177401 5.400145 2.699880 27 C 7.047805 8.491225 8.080405 6.054819 3.165089 28 C 7.856801 9.487487 9.240488 7.292506 4.222913 29 C 7.590095 9.490563 9.603712 7.913191 4.809712 30 C 6.425150 8.486735 8.875362 7.439887 4.528908 31 C 5.400495 7.349910 7.652386 6.222362 3.551509 32 H 4.562337 6.664862 7.249865 6.122411 3.866016 33 H 6.496276 8.728322 9.392221 8.174598 5.369234 34 H 8.445721 10.410229 10.593034 8.931610 5.787503 35 H 8.870669 10.407422 10.004433 7.939039 4.908327 36 H 7.573051 8.754247 8.035289 5.816116 3.208454 21 22 23 24 25 21 H 0.000000 22 H 2.488532 0.000000 23 H 4.312827 2.458804 0.000000 24 H 5.044224 4.312189 2.489429 0.000000 25 H 4.966183 5.866594 5.329308 3.511188 0.000000 26 C 5.385224 6.276194 5.667341 3.744603 2.118718 27 C 5.525651 6.173412 5.508162 3.806967 3.377990 28 C 6.792241 7.429865 6.682947 4.937173 4.528810 29 C 7.782697 8.597254 7.809087 5.823098 4.781207 30 C 7.695565 8.678426 7.922641 5.777926 3.995336 31 C 6.595247 7.622341 6.953652 4.841570 2.609690 32 H 6.843396 7.966412 7.339554 5.207355 2.374160 33 H 8.635890 9.691442 8.914247 6.694498 4.676172 34 H 8.773081 9.560729 8.733357 6.764091 5.845820 35 H 7.164394 7.626541 6.875089 5.367567 5.478292 36 H 4.873638 5.284119 4.678203 3.357327 3.725642 26 27 28 29 30 26 C 0.000000 27 C 1.403677 0.000000 28 C 2.429925 1.394005 0.000000 29 C 2.817559 2.424945 1.399750 0.000000 30 C 2.438303 2.793055 2.413792 1.394427 0.000000 31 C 1.401226 2.409728 2.780399 2.417101 1.398356 32 H 2.152881 3.395921 3.868935 3.401931 2.156513 33 H 3.417104 3.878412 3.401162 2.155882 1.085471 34 H 3.902689 3.407377 2.159622 1.085152 2.156205 35 H 3.409234 2.148050 1.085718 2.158311 3.398940 36 H 2.156944 1.085135 2.150614 3.405763 3.877965 31 32 33 34 35 31 C 0.000000 32 H 1.088955 0.000000 33 H 2.155341 2.478711 0.000000 34 H 3.403210 4.301018 2.488925 0.000000 35 H 3.866035 4.954428 4.301051 2.488279 0.000000 36 H 3.395256 4.294433 4.963227 4.299982 2.468791 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583201 0.002352 0.615458 2 6 0 0.490986 1.534519 0.613146 3 6 0 0.994540 2.676439 1.204804 4 6 0 0.449259 3.899154 0.761849 5 6 0 -0.537534 3.943631 -0.225520 6 6 0 -1.039882 2.768143 -0.821459 7 6 0 -0.503991 1.575821 -0.371585 8 6 0 -0.554476 0.048357 -0.532054 9 6 0 -1.857024 -0.676249 -0.261432 10 6 0 -3.091988 -0.144081 -0.652244 11 6 0 -4.277049 -0.850309 -0.435659 12 6 0 -4.247978 -2.108318 0.170680 13 6 0 -3.021398 -2.655548 0.554454 14 6 0 -1.838366 -1.945409 0.338767 15 1 0 -0.886961 -2.389844 0.615440 16 1 0 -2.981210 -3.635640 1.019688 17 1 0 -5.170393 -2.655300 0.337335 18 1 0 -5.224306 -0.415687 -0.740085 19 1 0 -3.128931 0.835972 -1.117064 20 1 0 -0.160705 -0.295021 -1.492429 21 1 0 -1.795272 2.826117 -1.600057 22 1 0 -0.924135 4.905794 -0.547036 23 1 0 0.804909 4.826821 1.199358 24 1 0 1.762989 2.662779 1.971539 25 1 0 0.218188 -0.459605 1.532511 26 6 0 1.882490 -0.653051 0.235727 27 6 0 2.842196 0.014400 -0.541307 28 6 0 4.011536 -0.634177 -0.935314 29 6 0 4.252845 -1.957999 -0.549870 30 6 0 3.315706 -2.625665 0.237797 31 6 0 2.142024 -1.973074 0.627664 32 1 0 1.426863 -2.486003 1.268968 33 1 0 3.498652 -3.646468 0.558323 34 1 0 5.170060 -2.454714 -0.849109 35 1 0 4.743605 -0.100873 -1.534018 36 1 0 2.676064 1.048046 -0.826778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4170391 0.2834429 0.1816620 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.8226432968 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.52D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 0.000640 -0.002485 -0.004855 Ang= 0.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.731611570 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003337849 0.002857619 0.007041320 2 6 -0.008794552 -0.001758561 -0.007469909 3 6 0.001351511 -0.000101429 0.006228233 4 6 0.002413700 0.000213135 -0.004141735 5 6 -0.003985616 0.000334488 -0.003113265 6 6 0.000434032 0.000312564 0.005274861 7 6 0.005245131 0.000439120 -0.007133906 8 6 0.003472282 -0.005069098 0.005997095 9 6 0.001065645 -0.000251781 -0.003744406 10 6 0.001422347 -0.001160450 -0.000171166 11 6 0.000879450 0.000443995 -0.001225657 12 6 0.000982479 0.001614315 0.001372182 13 6 -0.000028432 0.001062571 0.001728664 14 6 -0.003198603 -0.000592872 0.000705108 15 1 0.000392033 -0.000640266 -0.000286685 16 1 0.000049745 -0.000503096 -0.000892777 17 1 -0.000316832 -0.000735594 -0.000557533 18 1 -0.000676068 -0.000351867 0.000478526 19 1 -0.000319195 -0.000129259 0.000582495 20 1 0.000921531 0.004130503 -0.000283062 21 1 -0.000437559 -0.000367128 0.000279230 22 1 -0.000116371 -0.000225911 0.000997540 23 1 0.000464606 0.000139465 0.000930623 24 1 0.000868561 0.000209856 -0.000786493 25 1 -0.000856273 -0.005229935 0.000446852 26 6 0.001836625 0.004305192 -0.000233188 27 6 -0.000386043 -0.000154722 -0.002853253 28 6 0.001231912 -0.000330596 -0.002465220 29 6 -0.000606605 -0.000068730 0.003151888 30 6 -0.000810743 -0.002224857 0.002551563 31 6 0.001997932 0.001126535 -0.001254712 32 1 -0.000632004 0.000900314 -0.000437207 33 1 0.000124367 -0.000159413 -0.000978458 34 1 0.000039703 0.000942930 -0.000611135 35 1 0.000129567 0.000998697 0.000204163 36 1 -0.000820417 0.000024263 0.000669424 ------------------------------------------------------------------- Cartesian Forces: Max 0.008794552 RMS 0.002441714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006121645 RMS 0.001159678 Search for a local minimum. Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -6.90D-04 DEPred=-4.84D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 7.1352D-01 1.0167D+00 Trust test= 1.43D+00 RLast= 3.39D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00112 0.00875 0.01634 0.01864 Eigenvalues --- 0.01919 0.02061 0.02097 0.02757 0.02767 Eigenvalues --- 0.02782 0.02795 0.02821 0.02828 0.02834 Eigenvalues --- 0.02842 0.02851 0.02852 0.02859 0.02861 Eigenvalues --- 0.02862 0.02864 0.02866 0.02868 0.02870 Eigenvalues --- 0.02880 0.02892 0.02907 0.03075 0.03828 Eigenvalues --- 0.04076 0.05608 0.06375 0.06901 0.07217 Eigenvalues --- 0.10636 0.12242 0.15611 0.15919 0.15962 Eigenvalues --- 0.15985 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16020 0.16093 Eigenvalues --- 0.16128 0.21047 0.21319 0.21984 0.21995 Eigenvalues --- 0.21999 0.22000 0.22031 0.22599 0.23361 Eigenvalues --- 0.23520 0.24056 0.24696 0.28659 0.29826 Eigenvalues --- 0.31099 0.31478 0.32043 0.32487 0.33028 Eigenvalues --- 0.33233 0.33240 0.33246 0.33249 0.33252 Eigenvalues --- 0.33261 0.33276 0.33398 0.33428 0.33443 Eigenvalues --- 0.33560 0.33682 0.35681 0.41306 0.47008 Eigenvalues --- 0.47420 0.50408 0.50487 0.50674 0.50972 Eigenvalues --- 0.51492 0.54040 0.55819 0.56219 0.56541 Eigenvalues --- 0.56611 0.56715 0.56737 0.56817 0.57515 Eigenvalues --- 0.61499 0.63305 RFO step: Lambda=-1.99679213D-03 EMin= 6.94711246D-06 Quartic linear search produced a step of 1.01114. Iteration 1 RMS(Cart)= 0.18076427 RMS(Int)= 0.01075611 Iteration 2 RMS(Cart)= 0.02479571 RMS(Int)= 0.00029447 Iteration 3 RMS(Cart)= 0.00045186 RMS(Int)= 0.00022872 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90062 -0.00509 0.00757 -0.01315 -0.00552 2.89510 R2 3.05482 -0.00323 0.00688 -0.03148 -0.02404 3.03078 R3 2.05939 0.00382 -0.00144 0.01685 0.01541 2.07480 R4 2.84207 0.00612 -0.00690 0.01338 0.00648 2.84856 R5 2.61002 0.00380 -0.00945 0.00408 -0.00542 2.60460 R6 2.64655 -0.00471 0.00979 -0.00587 0.00328 2.64983 R7 2.66483 -0.00291 0.00987 -0.00649 0.00342 2.66825 R8 2.05154 0.00098 -0.00058 0.00312 0.00254 2.05407 R9 2.63929 0.00228 -0.00955 0.00319 -0.00628 2.63301 R10 2.05143 0.00101 -0.00117 0.00335 0.00219 2.05362 R11 2.66530 -0.00307 0.00965 -0.00733 0.00237 2.66766 R12 2.05154 0.00099 -0.00116 0.00323 0.00207 2.05361 R13 2.61247 0.00356 -0.00926 0.00437 -0.00492 2.60755 R14 2.05293 0.00049 -0.00028 0.00193 0.00165 2.05458 R15 2.90394 -0.00412 0.00177 -0.01777 -0.01614 2.88780 R16 2.86275 0.00163 -0.00423 -0.00233 -0.00655 2.85619 R17 2.06602 0.00324 -0.00182 0.01472 0.01291 2.07893 R18 2.64634 0.00001 -0.00516 -0.00075 -0.00591 2.64043 R19 2.65327 -0.00092 0.00623 -0.00350 0.00273 2.65600 R20 2.63888 -0.00071 0.00348 -0.00375 -0.00027 2.63862 R21 2.05096 0.00058 -0.00010 0.00292 0.00281 2.05378 R22 2.63959 -0.00149 -0.00223 -0.00146 -0.00369 2.63590 R23 2.05178 0.00090 -0.00118 0.00286 0.00168 2.05346 R24 2.63970 -0.00111 0.00335 -0.00432 -0.00097 2.63873 R25 2.05087 0.00094 -0.00115 0.00311 0.00196 2.05282 R26 2.63912 -0.00127 -0.00249 -0.00198 -0.00448 2.63464 R27 2.05158 0.00099 -0.00115 0.00327 0.00213 2.05371 R28 2.05211 0.00014 -0.00216 0.00199 -0.00017 2.05194 R29 2.65257 -0.00020 0.00111 0.00690 0.00800 2.66057 R30 2.64793 0.00049 -0.00024 -0.00724 -0.00748 2.64045 R31 2.63429 0.00062 -0.00067 -0.00653 -0.00720 2.62708 R32 2.05061 0.00080 -0.00135 0.00363 0.00227 2.05288 R33 2.64514 -0.00286 0.00168 0.00021 0.00189 2.64703 R34 2.05171 0.00098 -0.00107 0.00321 0.00214 2.05385 R35 2.63508 0.00051 -0.00103 -0.00597 -0.00699 2.62809 R36 2.05064 0.00108 -0.00113 0.00356 0.00243 2.05307 R37 2.64251 -0.00222 0.00180 0.00148 0.00329 2.64579 R38 2.05124 0.00099 -0.00140 0.00303 0.00163 2.05288 R39 2.05783 -0.00054 -0.00088 -0.00072 -0.00161 2.05622 A1 1.49898 -0.00063 0.00013 0.00044 -0.00048 1.49850 A2 1.98699 -0.00090 -0.00477 -0.04192 -0.04738 1.93960 A3 2.07890 0.00001 0.00644 0.01924 0.02492 2.10382 A4 1.95378 -0.00115 -0.02091 -0.03000 -0.05162 1.90216 A5 2.02770 0.00090 0.01109 0.02966 0.04034 2.06804 A6 1.89346 0.00124 0.00500 0.01556 0.02158 1.91505 A7 2.50267 -0.00108 0.00408 0.00304 0.00751 2.51018 A8 1.64404 0.00104 -0.00229 -0.00199 -0.00467 1.63937 A9 2.13630 0.00004 -0.00161 -0.00104 -0.00272 2.13358 A10 2.02789 -0.00039 0.00173 -0.00176 -0.00023 2.02766 A11 2.15342 -0.00048 0.00304 -0.00007 0.00306 2.15648 A12 2.10187 0.00087 -0.00477 0.00186 -0.00283 2.09905 A13 2.12102 0.00019 -0.00017 0.00220 0.00196 2.12298 A14 2.08022 0.00013 -0.00446 0.00023 -0.00420 2.07602 A15 2.08194 -0.00031 0.00464 -0.00243 0.00224 2.08418 A16 2.12212 0.00025 -0.00155 0.00062 -0.00099 2.12113 A17 2.08197 -0.00035 0.00512 -0.00212 0.00303 2.08499 A18 2.07908 0.00011 -0.00357 0.00149 -0.00204 2.07704 A19 2.03001 -0.00047 0.00149 -0.00267 -0.00139 2.02862 A20 2.10135 0.00002 -0.00129 0.00037 -0.00086 2.10048 A21 2.15171 0.00045 -0.00031 0.00238 0.00213 2.15384 A22 2.12897 0.00038 0.00039 0.00276 0.00308 2.13205 A23 1.63830 -0.00030 0.00102 -0.00646 -0.00614 1.63216 A24 2.51591 -0.00008 -0.00141 0.00362 0.00261 2.51853 A25 1.50178 -0.00011 0.00108 0.00735 0.00782 1.50960 A26 2.05409 0.00042 0.00795 0.00304 0.01011 2.06421 A27 1.94029 -0.00103 -0.01416 -0.02028 -0.03446 1.90582 A28 2.07720 -0.00020 0.00834 0.03127 0.03925 2.11645 A29 1.97369 -0.00052 -0.00570 -0.03814 -0.04404 1.92965 A30 1.89270 0.00106 0.00096 0.01078 0.01224 1.90495 A31 2.12543 -0.00265 0.01021 -0.00292 0.00726 2.13269 A32 2.09129 0.00348 -0.01086 0.00062 -0.01028 2.08100 A33 2.06522 -0.00082 0.00081 0.00287 0.00364 2.06886 A34 2.10937 0.00042 -0.00119 -0.00166 -0.00290 2.10648 A35 2.08598 0.00014 -0.00010 0.00054 0.00041 2.08640 A36 2.08773 -0.00056 0.00121 0.00112 0.00230 2.09004 A37 2.10035 -0.00024 0.00141 -0.00107 0.00033 2.10067 A38 2.08800 0.00008 -0.00107 0.00209 0.00103 2.08903 A39 2.09484 0.00016 -0.00034 -0.00102 -0.00136 2.09348 A40 2.08330 0.00010 0.00005 0.00224 0.00228 2.08558 A41 2.09774 0.00018 -0.00059 -0.00060 -0.00119 2.09654 A42 2.10214 -0.00028 0.00054 -0.00161 -0.00108 2.10106 A43 2.09694 0.00022 -0.00105 -0.00031 -0.00138 2.09555 A44 2.09891 -0.00039 0.00014 -0.00193 -0.00178 2.09712 A45 2.08734 0.00018 0.00091 0.00225 0.00316 2.09050 A46 2.11111 0.00032 0.00010 -0.00197 -0.00189 2.10922 A47 2.08346 0.00038 -0.00200 0.00072 -0.00128 2.08219 A48 2.08830 -0.00070 0.00204 0.00122 0.00325 2.09155 A49 2.12142 0.00096 -0.00250 -0.00886 -0.01137 2.11005 A50 2.09430 0.00043 0.00348 0.01181 0.01527 2.10958 A51 2.06707 -0.00140 -0.00118 -0.00283 -0.00403 2.06304 A52 2.10453 0.00104 0.00054 0.00438 0.00491 2.10944 A53 2.08736 -0.00073 0.00027 -0.00490 -0.00463 2.08273 A54 2.09123 -0.00032 -0.00083 0.00048 -0.00036 2.09087 A55 2.10227 -0.00043 0.00025 -0.00352 -0.00328 2.09899 A56 2.08625 0.00051 0.00054 0.00700 0.00753 2.09378 A57 2.09458 -0.00008 -0.00080 -0.00336 -0.00418 2.09040 A58 2.08578 -0.00016 -0.00021 0.00027 0.00005 2.08583 A59 2.09750 0.00008 -0.00094 -0.00200 -0.00295 2.09455 A60 2.09977 0.00009 0.00107 0.00189 0.00295 2.10272 A61 2.09222 0.00082 -0.00047 0.00342 0.00295 2.09517 A62 2.09880 -0.00031 0.00079 0.00000 0.00078 2.09958 A63 2.09211 -0.00050 -0.00032 -0.00335 -0.00368 2.08842 A64 2.11427 0.00014 0.00109 -0.00159 -0.00050 2.11378 A65 2.07924 0.00053 -0.00112 0.00275 0.00161 2.08085 A66 2.08931 -0.00065 0.00014 -0.00106 -0.00094 2.08837 D1 3.12898 -0.00023 0.02480 0.03606 0.06103 -3.09317 D2 0.00945 -0.00037 0.01537 0.03529 0.05070 0.06015 D3 1.17075 0.00140 0.04827 0.07311 0.12094 1.29169 D4 -1.94879 0.00126 0.03883 0.07234 0.11062 -1.83817 D5 -1.09841 0.00045 0.03907 0.07494 0.11419 -0.98422 D6 2.06524 0.00031 0.02963 0.07417 0.10387 2.16911 D7 -0.00861 0.00034 -0.01398 -0.03219 -0.04655 -0.05516 D8 -2.11786 0.00054 -0.02597 -0.07314 -0.09938 -2.21724 D9 1.96792 -0.00036 -0.02106 -0.07221 -0.09339 1.87454 D10 1.98245 -0.00100 -0.02139 -0.08043 -0.10141 1.88103 D11 -0.12680 -0.00081 -0.03337 -0.12138 -0.15424 -0.28104 D12 -2.32421 -0.00170 -0.02846 -0.12045 -0.14825 -2.47245 D13 -2.11245 0.00047 -0.02353 -0.06035 -0.08437 -2.19682 D14 2.06148 0.00067 -0.03552 -0.10130 -0.13720 1.92429 D15 -0.13592 -0.00023 -0.03060 -0.10037 -0.13120 -0.26712 D16 -0.38886 -0.00049 -0.10237 0.00685 -0.09593 -0.48479 D17 2.78354 -0.00047 -0.09345 0.00240 -0.09144 2.69210 D18 1.36519 -0.00070 -0.09120 0.03853 -0.05247 1.31271 D19 -1.74559 -0.00068 -0.08228 0.03408 -0.04799 -1.79358 D20 -2.69941 -0.00047 -0.10663 0.03453 -0.07192 -2.77133 D21 0.47299 -0.00045 -0.09771 0.03008 -0.06743 0.40556 D22 -3.11530 -0.00041 0.00484 0.00855 0.01321 -3.10209 D23 0.02235 -0.00011 -0.00417 0.01752 0.01318 0.03553 D24 0.00024 -0.00025 0.01602 0.00947 0.02543 0.02567 D25 3.13789 0.00006 0.00701 0.01844 0.02540 -3.11990 D26 3.13409 0.00036 -0.01532 -0.01553 -0.03080 3.10329 D27 -0.00994 0.00039 -0.01615 -0.03707 -0.05315 -0.06309 D28 0.00808 0.00029 -0.02212 -0.01615 -0.03819 -0.03011 D29 -3.13595 0.00031 -0.02296 -0.03769 -0.06054 3.08669 D30 -0.00680 0.00009 -0.00383 0.00312 -0.00080 -0.00759 D31 3.13420 0.00018 -0.00305 0.00154 -0.00154 3.13266 D32 3.13861 -0.00020 0.00493 -0.00557 -0.00078 3.13783 D33 -0.00358 -0.00011 0.00570 -0.00715 -0.00152 -0.00510 D34 0.00548 0.00004 -0.00293 -0.00973 -0.01266 -0.00718 D35 -3.12997 -0.00011 -0.00388 -0.00802 -0.01187 3.14135 D36 -3.13552 -0.00006 -0.00370 -0.00815 -0.01191 3.13576 D37 0.01222 -0.00020 -0.00465 -0.00644 -0.01112 0.00110 D38 0.00264 -0.00001 -0.00209 0.00346 0.00143 0.00407 D39 -3.12307 -0.00028 0.01092 -0.00274 0.00819 -3.11488 D40 3.13809 0.00013 -0.00110 0.00174 0.00067 3.13876 D41 0.01239 -0.00013 0.01191 -0.00447 0.00742 0.01981 D42 -0.00923 -0.00015 0.01415 0.00906 0.02312 0.01390 D43 3.13652 -0.00019 0.01557 0.04577 0.06138 -3.08529 D44 3.11597 0.00012 0.00073 0.01544 0.01611 3.13208 D45 -0.02147 0.00008 0.00214 0.05216 0.05436 0.03289 D46 0.00943 -0.00037 0.01533 0.03524 0.05080 0.06023 D47 2.09728 0.00000 0.02712 0.05056 0.07818 2.17546 D48 -1.93397 0.00085 0.03088 0.05772 0.08833 -1.84564 D49 -3.13569 -0.00034 0.01412 0.00403 0.01836 -3.11733 D50 -1.04784 0.00004 0.02592 0.01935 0.04574 -1.00210 D51 1.20409 0.00088 0.02968 0.02651 0.05590 1.25999 D52 2.46060 -0.00082 -0.07280 -0.12490 -0.19746 2.26313 D53 -0.73551 -0.00064 -0.06934 -0.11243 -0.18156 -0.91707 D54 0.68637 -0.00083 -0.08483 -0.15695 -0.24184 0.44453 D55 -2.50973 -0.00065 -0.08138 -0.14448 -0.22594 -2.73567 D56 -1.60207 -0.00096 -0.08514 -0.14086 -0.22614 -1.82822 D57 1.48501 -0.00078 -0.08168 -0.12839 -0.21024 1.27477 D58 3.10149 0.00011 -0.00276 0.00267 0.00001 3.10151 D59 -0.05488 0.00015 -0.01271 0.00214 -0.01047 -0.06535 D60 0.01363 -0.00020 -0.00579 -0.00956 -0.01536 -0.00174 D61 3.14044 -0.00016 -0.01573 -0.01009 -0.02585 3.11459 D62 -3.10036 0.00001 0.00421 -0.00421 0.00010 -3.10026 D63 0.01398 0.00026 0.00952 -0.00537 0.00423 0.01821 D64 -0.01141 0.00012 0.00787 0.00766 0.01555 0.00414 D65 3.10294 0.00037 0.01319 0.00650 0.01968 3.12261 D66 -0.00621 0.00015 -0.00123 0.00628 0.00507 -0.00114 D67 3.13382 0.00006 -0.00088 0.00449 0.00361 3.13743 D68 -3.13301 0.00011 0.00873 0.00682 0.01559 -3.11742 D69 0.00703 0.00002 0.00908 0.00502 0.01413 0.02116 D70 -0.00375 -0.00003 0.00623 -0.00082 0.00541 0.00167 D71 -3.14100 -0.00013 0.01033 -0.00792 0.00242 -3.13858 D72 3.13941 0.00007 0.00588 0.00098 0.00687 -3.13690 D73 0.00216 -0.00004 0.00998 -0.00612 0.00388 0.00604 D74 0.00595 -0.00005 -0.00416 -0.00108 -0.00523 0.00072 D75 -3.13308 -0.00015 -0.00511 -0.00715 -0.01223 3.13788 D76 -3.13999 0.00006 -0.00827 0.00604 -0.00223 3.14096 D77 0.00416 -0.00004 -0.00922 -0.00002 -0.00922 -0.00506 D78 0.00173 0.00001 -0.00300 -0.00243 -0.00539 -0.00367 D79 -3.11254 -0.00026 -0.00825 -0.00126 -0.00947 -3.12202 D80 3.14077 0.00011 -0.00205 0.00359 0.00157 -3.14085 D81 0.02651 -0.00017 -0.00730 0.00476 -0.00252 0.02399 D82 -3.08781 -0.00030 0.00812 -0.01374 -0.00568 -3.09349 D83 0.06664 -0.00041 0.01030 -0.01051 -0.00027 0.06637 D84 0.02344 -0.00029 -0.00061 -0.00910 -0.00972 0.01372 D85 -3.10530 -0.00039 0.00157 -0.00587 -0.00430 -3.10960 D86 3.09159 0.00021 -0.00726 0.00891 0.00158 3.09318 D87 -0.07892 0.00053 -0.00329 0.01280 0.00947 -0.06945 D88 -0.02014 0.00018 0.00140 0.00471 0.00609 -0.01405 D89 3.09253 0.00051 0.00538 0.00860 0.01398 3.10651 D90 -0.01159 0.00023 -0.00068 0.00985 0.00917 -0.00241 D91 -3.13881 -0.00003 0.00012 -0.00003 0.00006 -3.13874 D92 3.11713 0.00033 -0.00286 0.00658 0.00370 3.12082 D93 -0.01009 0.00006 -0.00206 -0.00331 -0.00541 -0.01550 D94 -0.00418 -0.00008 0.00117 -0.00589 -0.00471 -0.00889 D95 -3.12878 -0.00030 0.00809 -0.01655 -0.00845 -3.13723 D96 3.12297 0.00020 0.00038 0.00413 0.00448 3.12745 D97 -0.00163 -0.00003 0.00730 -0.00653 0.00074 -0.00089 D98 0.00755 -0.00004 -0.00039 0.00142 0.00104 0.00858 D99 -3.12262 -0.00019 -0.00074 -0.00594 -0.00670 -3.12932 D100 3.13212 0.00019 -0.00733 0.01206 0.00474 3.13686 D101 0.00195 0.00004 -0.00768 0.00470 -0.00300 -0.00105 D102 0.00481 -0.00000 -0.00090 -0.00084 -0.00176 0.00305 D103 -3.10770 -0.00035 -0.00488 -0.00482 -0.00973 -3.11743 D104 3.13502 0.00015 -0.00055 0.00652 0.00595 3.14097 D105 0.02251 -0.00020 -0.00452 0.00254 -0.00201 0.02050 Item Value Threshold Converged? Maximum Force 0.006122 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.961355 0.001800 NO RMS Displacement 0.196139 0.001200 NO Predicted change in Energy=-1.637635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007619 -0.015725 0.102252 2 6 0 0.152743 -0.030413 1.627314 3 6 0 1.064693 0.033715 2.658782 4 6 0 0.538915 -0.088263 3.963528 5 6 0 -0.825998 -0.254335 4.188913 6 6 0 -1.750126 -0.300031 3.122750 7 6 0 -1.223435 -0.176271 1.853385 8 6 0 -1.572389 -0.086625 0.368307 9 6 0 -2.365799 -1.174639 -0.318099 10 6 0 -3.243638 -2.008583 0.379224 11 6 0 -3.996903 -2.972566 -0.293806 12 6 0 -3.884313 -3.116225 -1.676669 13 6 0 -3.009993 -2.289265 -2.384844 14 6 0 -2.256543 -1.329196 -1.710790 15 1 0 -1.591411 -0.675869 -2.267397 16 1 0 -2.911260 -2.394242 -3.462022 17 1 0 -4.474260 -3.865581 -2.196755 18 1 0 -4.671781 -3.615128 0.265168 19 1 0 -3.322241 -1.920293 1.459589 20 1 0 -2.022578 0.889784 0.135454 21 1 0 -2.813766 -0.405474 3.321845 22 1 0 -1.192325 -0.344795 5.208025 23 1 0 1.219208 -0.052448 4.810228 24 1 0 2.133106 0.166010 2.508810 25 1 0 0.339040 -0.966259 -0.336054 26 6 0 0.549498 1.134311 -0.707695 27 6 0 0.660562 2.422307 -0.150067 28 6 0 1.106826 3.494297 -0.914475 29 6 0 1.457096 3.306210 -2.257620 30 6 0 1.365305 2.036783 -2.818200 31 6 0 0.915721 0.959774 -2.044772 32 1 0 0.867832 -0.034945 -2.483191 33 1 0 1.644519 1.874201 -3.855374 34 1 0 1.809221 4.146064 -2.850072 35 1 0 1.189518 4.481936 -0.468405 36 1 0 0.409370 2.572757 0.896067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532021 0.000000 3 C 2.766892 1.378293 0.000000 4 C 3.898331 2.368622 1.411978 0.000000 5 C 4.177637 2.751339 2.449283 1.393329 0.000000 6 C 3.506266 2.435145 2.872256 2.447746 1.411667 7 C 2.146563 1.402230 2.434808 2.750696 2.370389 8 C 1.603820 2.136432 3.494991 4.169319 3.896442 9 C 2.674489 3.381854 4.700023 5.286767 4.850887 10 C 3.823462 4.123868 5.284797 5.553609 4.841085 11 C 4.993592 5.437511 6.585989 6.856948 6.126842 12 C 5.284392 6.061053 7.294581 7.781087 7.207549 13 C 4.523341 5.585940 6.887486 7.598749 7.219769 14 C 3.184141 4.316762 5.655200 6.446113 6.165086 15 H 2.933927 4.315955 5.641422 6.611203 6.515174 16 H 5.184713 6.393523 7.692036 8.506470 8.213667 17 H 6.339879 7.123284 8.334312 8.794837 8.193148 18 H 5.905847 6.162926 7.207675 7.298493 6.440556 19 H 4.069116 3.959203 4.949889 4.953239 4.056582 20 H 2.223229 2.793641 4.078147 4.708712 4.378510 21 H 4.298592 3.436900 3.959164 3.428243 2.173907 22 H 5.255194 3.837907 3.425790 2.147504 1.086723 23 H 4.861515 3.356899 2.158707 1.086730 2.147012 24 H 3.215936 2.176570 1.086969 2.173086 3.428664 25 H 1.097937 2.182963 3.239686 4.392861 4.726466 26 C 1.507393 2.639368 3.579093 4.828574 5.272296 27 C 2.536533 3.071286 3.709222 4.820728 5.310463 28 C 3.816052 4.449107 4.974493 6.078830 6.620622 29 C 4.324955 5.284609 5.918970 7.146200 7.710239 30 C 3.819050 5.050366 5.839519 7.154758 7.690947 31 C 2.527047 3.879024 4.796166 6.110649 6.585323 32 H 2.724858 4.172244 5.146198 6.455324 6.887247 33 H 4.681247 5.992730 6.793955 8.136882 8.680131 34 H 5.411329 6.343017 6.914710 8.122090 8.709489 35 H 4.685243 5.082149 5.438893 6.399377 6.941555 36 H 2.737113 2.716077 3.159644 4.062896 4.512363 6 7 8 9 10 6 C 0.000000 7 C 1.379858 0.000000 8 C 2.768409 1.528156 0.000000 9 C 3.603253 2.648976 1.511432 0.000000 10 C 3.560430 3.100280 2.546981 1.397255 0.000000 11 C 4.885008 4.485735 3.826920 2.427680 1.396296 12 C 5.959876 5.308944 4.324973 2.814490 2.421576 13 C 5.989817 5.061533 3.807646 2.434916 2.788090 14 C 4.967771 3.885857 2.516881 1.405494 2.409166 15 H 5.405565 4.167235 2.700835 2.155972 3.392725 16 H 7.006652 6.001808 4.667878 3.416023 3.874839 17 H 6.959253 6.370440 5.411184 3.900786 3.405664 18 H 5.262292 5.122428 4.697575 3.407894 2.152578 19 H 2.804087 2.757113 2.759568 2.151965 1.086813 20 H 3.227046 2.174026 1.100120 2.141344 3.154511 21 H 1.087239 2.176709 3.219638 3.747196 3.378427 22 H 2.159054 3.359014 4.861478 5.709967 5.503943 23 H 3.424299 3.837286 5.246413 6.356990 6.586141 24 H 3.958991 3.437020 4.286756 5.479863 6.178460 25 H 4.095338 2.803400 2.218883 2.712913 3.799163 26 C 4.692325 3.379356 2.674112 3.739251 5.044508 27 C 4.892225 3.783632 3.398459 4.703734 5.929225 28 C 6.233642 5.154050 4.652605 5.849253 7.133154 29 C 7.227698 6.017746 5.252104 6.201151 7.569469 30 C 7.103625 5.781253 4.826255 5.521312 6.915986 31 C 5.949549 4.589359 3.620580 4.278493 5.655720 32 H 6.192782 4.816561 3.753450 4.054984 5.384501 33 H 8.058853 6.709659 5.659754 6.155518 7.543335 34 H 8.252958 7.071215 6.301500 7.221604 8.592986 35 H 6.663716 5.736893 5.403700 6.682793 7.905579 36 H 4.227818 3.337614 3.358305 4.818583 5.882199 11 12 13 14 15 11 C 0.000000 12 C 1.394856 0.000000 13 C 2.411085 1.396356 0.000000 14 C 2.781611 2.417494 1.394191 0.000000 15 H 3.867333 3.400250 2.151561 1.085840 0.000000 16 H 3.398628 2.157679 1.086775 2.151695 2.474254 17 H 2.155589 1.086307 2.159683 3.404069 4.300008 18 H 1.086646 2.154006 3.397355 3.868239 4.953969 19 H 2.153332 3.403276 3.874700 3.396529 4.293575 20 H 4.358895 4.774721 4.175313 2.896071 2.900150 21 H 4.589413 5.786137 6.012776 5.146958 5.727731 22 H 6.711258 7.894722 8.045902 7.069059 7.493385 23 H 7.860411 8.804117 8.640518 7.498973 7.640747 24 H 7.435209 8.031229 7.511837 6.269743 6.114977 25 H 4.777808 4.925070 4.142934 2.959505 2.746098 26 C 6.140644 6.218091 5.215715 3.866385 3.208258 27 C 7.128625 7.325417 6.376999 5.001912 4.376433 28 C 8.261574 8.318138 7.249812 5.934008 5.147929 29 C 8.545507 8.373519 7.161034 5.964656 5.015022 30 C 7.760117 7.444131 6.168122 5.066947 4.050190 31 C 6.531696 6.307900 5.107166 3.926091 3.001767 32 H 6.090046 5.720808 4.486553 3.468920 2.550535 33 H 8.246306 7.760097 6.415714 5.484458 4.415402 34 H 9.535222 9.302368 8.053243 6.914251 5.929153 35 H 9.082899 9.216058 8.194987 6.869361 6.129674 36 H 7.182036 7.577546 6.789380 5.397039 4.956229 16 17 18 19 20 16 H 0.000000 17 H 2.491729 0.000000 18 H 4.299063 2.482500 0.000000 19 H 4.961430 4.298854 2.473938 0.000000 20 H 4.951405 5.836390 5.227747 3.367342 0.000000 21 H 7.070046 6.721944 4.805973 2.453818 3.529414 22 H 9.073295 8.831636 6.872665 4.590153 5.286254 23 H 9.538075 9.800682 8.249486 5.944778 5.766324 24 H 8.225044 9.058331 8.101693 5.934167 4.840080 25 H 4.730249 5.919133 5.699676 4.188017 3.040469 26 C 5.658078 7.242540 7.124985 5.386844 2.717769 27 C 6.850263 8.372149 8.065788 6.108345 3.103125 28 C 7.570330 9.325266 9.237305 7.387192 4.204641 29 C 7.282051 9.306948 9.582928 7.998501 4.865598 30 C 6.191728 8.326141 8.825966 7.478704 4.638688 31 C 5.282405 7.235956 7.581936 6.207709 3.659492 32 H 4.561351 6.579800 7.145523 6.054482 4.008353 33 H 6.255354 8.551934 9.327768 8.204616 5.508483 34 H 8.089068 10.202717 10.580370 9.039124 5.848026 35 H 8.547511 10.234581 10.022745 8.066081 4.856518 36 H 7.395310 8.652607 8.031567 5.867706 3.053736 21 22 23 24 25 21 H 0.000000 22 H 2.488056 0.000000 23 H 4.313327 2.461545 0.000000 24 H 5.045708 4.313372 2.485851 0.000000 25 H 4.861572 5.785162 5.300374 3.548797 0.000000 26 C 5.469889 6.341723 5.683694 3.713667 2.143550 27 C 5.667581 6.308660 5.571447 3.785352 3.408863 28 C 6.966037 7.583517 6.735299 4.883608 4.562963 29 C 7.946527 8.722678 7.828898 5.747756 4.816270 30 C 7.818530 8.754065 7.910697 5.697924 4.028962 31 C 6.676344 7.664778 6.935973 4.779874 2.638539 32 H 6.884032 7.968378 7.301899 5.153773 2.399409 33 H 8.751326 9.752785 8.887380 6.607531 4.707240 34 H 8.954389 9.701032 8.755330 6.683064 5.883670 35 H 7.367433 7.822555 6.958842 5.327418 5.515765 36 H 5.014267 5.447065 4.782070 3.371148 3.748027 26 27 28 29 30 26 C 0.000000 27 C 1.407912 0.000000 28 C 2.433702 1.390193 0.000000 29 C 2.818358 2.420233 1.400751 0.000000 30 C 2.436026 2.786435 2.411498 1.390726 0.000000 31 C 1.397268 2.407076 2.781708 2.417468 1.400094 32 H 2.149624 3.394778 3.869566 3.400210 2.156796 33 H 3.413852 3.872711 3.400399 2.153740 1.086335 34 H 3.904783 3.403055 2.159790 1.086438 2.155723 35 H 3.416647 2.150165 1.086852 2.157596 3.395763 36 H 2.158892 1.086338 2.147963 3.403149 3.872578 31 32 33 34 35 31 C 0.000000 32 H 1.088105 0.000000 33 H 2.155366 2.476079 0.000000 34 H 3.405773 4.301355 2.489803 0.000000 35 H 3.868530 4.956316 4.298705 2.483783 0.000000 36 H 3.392144 4.292981 4.958807 4.297492 2.472929 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575917 0.084960 0.586501 2 6 0 0.499900 1.614744 0.553760 3 6 0 1.061761 2.767648 1.058553 4 6 0 0.470885 3.981441 0.644723 5 6 0 -0.612170 4.005670 -0.231503 6 6 0 -1.165430 2.816884 -0.754471 7 6 0 -0.576484 1.638251 -0.344625 8 6 0 -0.591339 0.119454 -0.512845 9 6 0 -1.843412 -0.686310 -0.253071 10 6 0 -3.121413 -0.132267 -0.362935 11 6 0 -4.258342 -0.917624 -0.162317 12 6 0 -4.133931 -2.271284 0.150333 13 6 0 -2.862184 -2.836652 0.263601 14 6 0 -1.728046 -2.050298 0.065744 15 1 0 -0.741263 -2.497808 0.136747 16 1 0 -2.752713 -3.889413 0.510156 17 1 0 -5.021087 -2.879355 0.302864 18 1 0 -5.244371 -0.469059 -0.247976 19 1 0 -3.229343 0.926367 -0.583858 20 1 0 -0.175628 -0.165037 -1.490860 21 1 0 -1.994775 2.859244 -1.456240 22 1 0 -1.039713 4.960192 -0.526564 23 1 0 0.873019 4.917782 1.022261 24 1 0 1.908324 2.774882 1.740300 25 1 0 0.169793 -0.311492 1.526371 26 6 0 1.861603 -0.625479 0.248091 27 6 0 2.801404 -0.043363 -0.623762 28 6 0 3.960359 -0.723406 -0.980134 29 6 0 4.212197 -2.003967 -0.471367 30 6 0 3.299300 -2.586017 0.401534 31 6 0 2.133483 -1.897584 0.758178 32 1 0 1.434592 -2.349367 1.459188 33 1 0 3.487344 -3.573797 0.812696 34 1 0 5.121206 -2.530030 -0.749407 35 1 0 4.677297 -0.259109 -1.652202 36 1 0 2.622975 0.957191 -1.007410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4033672 0.2922050 0.1802795 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.2931728283 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.32D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999969 0.003021 -0.004037 -0.006110 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.733056245 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003355504 -0.004536680 0.002617967 2 6 -0.009616905 0.000041714 -0.005700091 3 6 0.003459242 -0.000289988 0.007897568 4 6 0.005440180 0.000751784 -0.004077136 5 6 -0.006342353 -0.000784609 -0.002336854 6 6 -0.000414106 0.000591589 0.007227743 7 6 0.006521007 -0.000484404 -0.006462497 8 6 -0.002696211 0.003175814 0.002861607 9 6 0.001449601 0.001334185 -0.003302008 10 6 0.001102820 -0.001494168 0.001498042 11 6 -0.000421535 -0.000528536 -0.000446193 12 6 -0.000444618 -0.000140785 0.000795536 13 6 0.000959111 0.000206877 0.000285024 14 6 -0.002605652 0.000063354 0.001448656 15 1 0.000613112 0.000228340 -0.000592594 16 1 -0.000115270 0.000055906 -0.000254981 17 1 0.000009743 -0.000224851 -0.000338168 18 1 -0.000174053 -0.000109743 0.000299895 19 1 -0.000507348 0.000042091 -0.000671321 20 1 0.000401588 -0.000578023 -0.000873235 21 1 0.000101825 -0.000028865 -0.000052596 22 1 0.000340441 0.000051941 0.000395270 23 1 -0.000188537 0.000050722 0.000494039 24 1 -0.000022651 -0.000097911 -0.000846117 25 1 0.000229759 0.000949098 -0.000363526 26 6 -0.000928873 0.005240893 0.003990249 27 6 -0.000686119 -0.003704839 0.000035646 28 6 0.001425003 0.001422495 -0.003837801 29 6 -0.000159069 0.002620120 0.003299244 30 6 -0.001266352 -0.004069543 0.000635933 31 6 0.002238366 0.000161814 -0.002986771 32 1 -0.000475653 0.000192157 -0.000482398 33 1 0.000252040 -0.000093836 -0.000373187 34 1 -0.000018120 0.000017680 -0.000388305 35 1 -0.000089553 -0.000004526 0.000392922 36 1 -0.000726362 -0.000027269 0.000210437 ------------------------------------------------------------------- Cartesian Forces: Max 0.009616905 RMS 0.002473124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005779584 RMS 0.000978633 Search for a local minimum. Step number 18 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -1.44D-03 DEPred=-1.64D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.2000D+00 2.2166D+00 Trust test= 8.82D-01 RLast= 7.39D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00191 0.00810 0.01633 0.01773 Eigenvalues --- 0.01888 0.02043 0.02123 0.02742 0.02764 Eigenvalues --- 0.02768 0.02787 0.02817 0.02828 0.02836 Eigenvalues --- 0.02842 0.02851 0.02856 0.02859 0.02861 Eigenvalues --- 0.02863 0.02864 0.02867 0.02869 0.02872 Eigenvalues --- 0.02880 0.02892 0.02898 0.03073 0.03763 Eigenvalues --- 0.03997 0.05185 0.06506 0.07046 0.07231 Eigenvalues --- 0.10971 0.12457 0.15482 0.15726 0.15956 Eigenvalues --- 0.15990 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16046 0.16050 Eigenvalues --- 0.16175 0.21081 0.21526 0.21878 0.21998 Eigenvalues --- 0.22000 0.22006 0.22074 0.22221 0.22924 Eigenvalues --- 0.23515 0.24073 0.24747 0.28719 0.29685 Eigenvalues --- 0.30605 0.31438 0.32040 0.32644 0.32944 Eigenvalues --- 0.33233 0.33241 0.33246 0.33249 0.33255 Eigenvalues --- 0.33261 0.33278 0.33398 0.33428 0.33436 Eigenvalues --- 0.33599 0.33687 0.34838 0.38983 0.46554 Eigenvalues --- 0.47117 0.50412 0.50489 0.50651 0.50963 Eigenvalues --- 0.51017 0.53917 0.55618 0.56483 0.56552 Eigenvalues --- 0.56636 0.56693 0.56730 0.57010 0.57541 Eigenvalues --- 0.59387 0.63754 RFO step: Lambda=-1.71511534D-03 EMin= 1.30797578D-05 Quartic linear search produced a step of 0.17541. Iteration 1 RMS(Cart)= 0.12335282 RMS(Int)= 0.01336999 Iteration 2 RMS(Cart)= 0.04417740 RMS(Int)= 0.00080138 Iteration 3 RMS(Cart)= 0.00138028 RMS(Int)= 0.00007503 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00007503 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89510 -0.00265 -0.00097 -0.01817 -0.01913 2.87597 R2 3.03078 0.00150 -0.00422 0.02022 0.01606 3.04684 R3 2.07480 -0.00061 0.00270 -0.00196 0.00074 2.07555 R4 2.84856 0.00092 0.00114 0.00732 0.00846 2.85702 R5 2.60460 0.00578 -0.00095 0.00773 0.00677 2.61137 R6 2.64983 -0.00379 0.00058 -0.00841 -0.00791 2.64192 R7 2.66825 -0.00334 0.00060 -0.00054 0.00008 2.66833 R8 2.05407 0.00008 0.00045 0.00057 0.00101 2.05508 R9 2.63301 0.00433 -0.00110 0.00272 0.00164 2.63465 R10 2.05362 0.00027 0.00038 0.00020 0.00058 2.05421 R11 2.66766 -0.00288 0.00042 0.00059 0.00101 2.66867 R12 2.05361 0.00025 0.00036 0.00015 0.00052 2.05412 R13 2.60755 0.00521 -0.00086 0.00572 0.00484 2.61240 R14 2.05458 -0.00011 0.00029 -0.00113 -0.00084 2.05374 R15 2.88780 -0.00071 -0.00283 -0.00547 -0.00832 2.87948 R16 2.85619 0.00106 -0.00115 0.00320 0.00205 2.85824 R17 2.07893 -0.00049 0.00226 -0.00227 -0.00001 2.07892 R18 2.64043 0.00169 -0.00104 -0.00241 -0.00344 2.63699 R19 2.65600 -0.00107 0.00048 0.00448 0.00499 2.66099 R20 2.63862 0.00054 -0.00005 0.00545 0.00538 2.64400 R21 2.05378 -0.00063 0.00049 -0.00216 -0.00166 2.05211 R22 2.63590 -0.00040 -0.00065 -0.00553 -0.00622 2.62968 R23 2.05346 0.00033 0.00030 0.00013 0.00043 2.05389 R24 2.63873 0.00061 -0.00017 0.00497 0.00479 2.64352 R25 2.05282 0.00031 0.00034 0.00028 0.00063 2.05345 R26 2.63464 -0.00009 -0.00079 -0.00519 -0.00596 2.62868 R27 2.05371 0.00024 0.00037 -0.00003 0.00034 2.05405 R28 2.05194 0.00082 -0.00003 0.00304 0.00301 2.05495 R29 2.66057 -0.00244 0.00140 -0.01118 -0.00978 2.65079 R30 2.64045 0.00247 -0.00131 0.01102 0.00974 2.65019 R31 2.62708 0.00249 -0.00126 0.01111 0.00982 2.63690 R32 2.05288 0.00037 0.00040 0.00047 0.00087 2.05375 R33 2.64703 -0.00190 0.00033 -0.00971 -0.00940 2.63763 R34 2.05385 0.00015 0.00038 -0.00021 0.00017 2.05402 R35 2.62809 0.00261 -0.00123 0.01101 0.00979 2.63788 R36 2.05307 0.00022 0.00043 0.00025 0.00068 2.05375 R37 2.64579 -0.00238 0.00058 -0.01106 -0.01046 2.63534 R38 2.05288 0.00043 0.00029 0.00069 0.00098 2.05385 R39 2.05622 0.00004 -0.00028 -0.00010 -0.00038 2.05584 A1 1.49850 -0.00064 -0.00008 -0.00253 -0.00283 1.49566 A2 1.93960 0.00026 -0.00831 0.00663 -0.00195 1.93765 A3 2.10382 0.00013 0.00437 0.00039 0.00459 2.10841 A4 1.90216 0.00062 -0.00905 -0.01266 -0.02182 1.88033 A5 2.06804 0.00004 0.00708 -0.01243 -0.00535 2.06269 A6 1.91505 -0.00034 0.00379 0.01483 0.01866 1.93370 A7 2.51018 -0.00177 0.00132 -0.01237 -0.01099 2.49920 A8 1.63937 0.00132 -0.00082 0.00839 0.00747 1.64684 A9 2.13358 0.00045 -0.00048 0.00405 0.00356 2.13715 A10 2.02766 -0.00034 -0.00004 -0.00221 -0.00228 2.02538 A11 2.15648 -0.00069 0.00054 -0.00965 -0.00910 2.14738 A12 2.09905 0.00103 -0.00050 0.01186 0.01138 2.11043 A13 2.12298 -0.00005 0.00034 -0.00151 -0.00118 2.12180 A14 2.07602 0.00049 -0.00074 0.00108 0.00034 2.07636 A15 2.08418 -0.00044 0.00039 0.00043 0.00082 2.08500 A16 2.12113 0.00051 -0.00017 0.00237 0.00219 2.12332 A17 2.08499 -0.00073 0.00053 -0.00121 -0.00068 2.08431 A18 2.07704 0.00021 -0.00036 -0.00114 -0.00149 2.07555 A19 2.02862 -0.00016 -0.00024 -0.00125 -0.00153 2.02709 A20 2.10048 0.00011 -0.00015 -0.00024 -0.00038 2.10011 A21 2.15384 0.00005 0.00037 0.00150 0.00189 2.15573 A22 2.13205 -0.00042 0.00054 -0.00123 -0.00070 2.13135 A23 1.63216 0.00059 -0.00108 0.00350 0.00229 1.63445 A24 2.51853 -0.00018 0.00046 -0.00206 -0.00152 2.51701 A25 1.50960 -0.00128 0.00137 -0.00670 -0.00549 1.50411 A26 2.06421 0.00017 0.00177 -0.01496 -0.01336 2.05084 A27 1.90582 0.00043 -0.00604 -0.00950 -0.01542 1.89040 A28 2.11645 0.00047 0.00689 -0.00782 -0.00115 2.11531 A29 1.92965 0.00037 -0.00772 0.02012 0.01224 1.94189 A30 1.90495 -0.00023 0.00215 0.01427 0.01627 1.92122 A31 2.13269 -0.00114 0.00127 -0.00290 -0.00178 2.13092 A32 2.08100 0.00184 -0.00180 0.00908 0.00713 2.08814 A33 2.06886 -0.00069 0.00064 -0.00540 -0.00478 2.06408 A34 2.10648 0.00052 -0.00051 0.00373 0.00324 2.10972 A35 2.08640 0.00005 0.00007 0.00350 0.00355 2.08995 A36 2.09004 -0.00057 0.00040 -0.00714 -0.00676 2.08328 A37 2.10067 -0.00042 0.00006 -0.00074 -0.00071 2.09996 A38 2.08903 0.00005 0.00018 -0.00299 -0.00280 2.08623 A39 2.09348 0.00037 -0.00024 0.00372 0.00349 2.09697 A40 2.08558 -0.00018 0.00040 -0.00138 -0.00100 2.08458 A41 2.09654 0.00033 -0.00021 0.00366 0.00346 2.10000 A42 2.10106 -0.00015 -0.00019 -0.00228 -0.00246 2.09860 A43 2.09555 0.00047 -0.00024 0.00090 0.00070 2.09626 A44 2.09712 -0.00027 -0.00031 -0.00215 -0.00249 2.09463 A45 2.09050 -0.00020 0.00055 0.00125 0.00178 2.09228 A46 2.10922 0.00031 -0.00033 0.00289 0.00247 2.11169 A47 2.08219 0.00009 -0.00022 0.00411 0.00366 2.08585 A48 2.09155 -0.00039 0.00057 -0.00631 -0.00597 2.08558 A49 2.11005 0.00124 -0.00199 0.02526 0.02318 2.13323 A50 2.10958 -0.00163 0.00268 -0.02507 -0.02245 2.08713 A51 2.06304 0.00039 -0.00071 -0.00069 -0.00140 2.06164 A52 2.10944 -0.00018 0.00086 0.00079 0.00162 2.11106 A53 2.08273 -0.00012 -0.00081 -0.00150 -0.00233 2.08040 A54 2.09087 0.00031 -0.00006 0.00090 0.00083 2.09170 A55 2.09899 0.00002 -0.00058 0.00032 -0.00030 2.09869 A56 2.09378 -0.00039 0.00132 -0.00382 -0.00250 2.09128 A57 2.09040 0.00037 -0.00073 0.00354 0.00281 2.09321 A58 2.08583 -0.00009 0.00001 -0.00142 -0.00142 2.08441 A59 2.09455 0.00035 -0.00052 0.00359 0.00306 2.09761 A60 2.10272 -0.00025 0.00052 -0.00207 -0.00157 2.10116 A61 2.09517 0.00009 0.00052 0.00102 0.00159 2.09676 A62 2.09958 -0.00004 0.00014 -0.00008 0.00002 2.09961 A63 2.08842 -0.00004 -0.00065 -0.00093 -0.00161 2.08682 A64 2.11378 -0.00022 -0.00009 0.00024 0.00000 2.11378 A65 2.08085 0.00045 0.00028 0.00253 0.00255 2.08339 A66 2.08837 -0.00023 -0.00016 -0.00208 -0.00250 2.08587 D1 -3.09317 0.00002 0.01071 -0.01331 -0.00258 -3.09575 D2 0.06015 0.00011 0.00889 -0.02264 -0.01374 0.04641 D3 1.29169 -0.00042 0.02121 0.00089 0.02200 1.31369 D4 -1.83817 -0.00033 0.01940 -0.00844 0.01085 -1.82733 D5 -0.98422 -0.00031 0.02003 -0.02964 -0.00958 -0.99379 D6 2.16911 -0.00022 0.01822 -0.03897 -0.02073 2.14838 D7 -0.05516 -0.00003 -0.00817 0.02084 0.01261 -0.04255 D8 -2.21724 0.00015 -0.01743 0.03835 0.02088 -2.19636 D9 1.87454 -0.00005 -0.01638 0.03922 0.02276 1.89729 D10 1.88103 0.00006 -0.01779 0.02632 0.00859 1.88962 D11 -0.28104 0.00024 -0.02706 0.04383 0.01686 -0.26418 D12 -2.47245 0.00004 -0.02600 0.04471 0.01874 -2.45371 D13 -2.19682 0.00018 -0.01480 0.02516 0.01033 -2.18649 D14 1.92429 0.00037 -0.02407 0.04267 0.01860 1.94289 D15 -0.26712 0.00016 -0.02301 0.04355 0.02048 -0.24664 D16 -0.48479 -0.00007 -0.01683 -0.25010 -0.26691 -0.75170 D17 2.69210 -0.00023 -0.01604 -0.23292 -0.24893 2.44317 D18 1.31271 -0.00081 -0.00920 -0.26233 -0.27149 1.04122 D19 -1.79358 -0.00096 -0.00842 -0.24515 -0.25351 -2.04709 D20 -2.77133 -0.00022 -0.01262 -0.27682 -0.28952 -3.06085 D21 0.40556 -0.00037 -0.01183 -0.25963 -0.27153 0.13403 D22 -3.10209 0.00010 0.00232 -0.01699 -0.01470 -3.11679 D23 0.03553 0.00003 0.00231 -0.01449 -0.01222 0.02331 D24 0.02567 -0.00001 0.00446 -0.00601 -0.00154 0.02412 D25 -3.11990 -0.00008 0.00446 -0.00351 0.00094 -3.11896 D26 3.10329 -0.00001 -0.00540 0.01726 0.01199 3.11528 D27 -0.06309 -0.00016 -0.00932 0.02320 0.01401 -0.04908 D28 -0.03011 0.00007 -0.00670 0.01091 0.00421 -0.02590 D29 3.08669 -0.00007 -0.01062 0.01685 0.00624 3.09293 D30 -0.00759 0.00001 -0.00014 -0.00170 -0.00186 -0.00945 D31 3.13266 0.00004 -0.00027 0.00605 0.00578 3.13843 D32 3.13783 0.00008 -0.00014 -0.00407 -0.00424 3.13359 D33 -0.00510 0.00010 -0.00027 0.00369 0.00340 -0.00170 D34 -0.00718 -0.00002 -0.00222 0.00516 0.00293 -0.00424 D35 3.14135 0.00004 -0.00208 0.00099 -0.00108 3.14027 D36 3.13576 -0.00005 -0.00209 -0.00263 -0.00474 3.13102 D37 0.00110 0.00002 -0.00195 -0.00680 -0.00876 -0.00765 D38 0.00407 0.00008 0.00025 -0.00062 -0.00035 0.00372 D39 -3.11488 0.00006 0.00144 -0.00100 0.00045 -3.11443 D40 3.13876 0.00001 0.00012 0.00353 0.00365 -3.14078 D41 0.01981 -0.00001 0.00130 0.00315 0.00445 0.02426 D42 0.01390 -0.00008 0.00406 -0.00717 -0.00312 0.01077 D43 -3.08529 0.00015 0.01077 -0.01746 -0.00667 -3.09196 D44 3.13208 -0.00006 0.00283 -0.00680 -0.00398 3.12810 D45 0.03289 0.00017 0.00954 -0.01709 -0.00753 0.02536 D46 0.06023 0.00006 0.00891 -0.02294 -0.01394 0.04629 D47 2.17546 -0.00046 0.01371 -0.04781 -0.03402 2.14145 D48 -1.84564 0.00006 0.01549 -0.01158 0.00394 -1.84171 D49 -3.11733 -0.00015 0.00322 -0.01425 -0.01095 -3.12828 D50 -1.00210 -0.00067 0.00802 -0.03912 -0.03102 -1.03312 D51 1.25999 -0.00015 0.00981 -0.00289 0.00693 1.26691 D52 2.26313 -0.00153 -0.03464 -0.06268 -0.09729 2.16584 D53 -0.91707 -0.00131 -0.03185 -0.03875 -0.07050 -0.98757 D54 0.44453 -0.00024 -0.04242 -0.03657 -0.07897 0.36556 D55 -2.73567 -0.00002 -0.03963 -0.01264 -0.05218 -2.78785 D56 -1.82822 -0.00100 -0.03967 -0.07509 -0.11491 -1.94313 D57 1.27477 -0.00078 -0.03688 -0.05116 -0.08812 1.18665 D58 3.10151 0.00029 0.00000 0.01539 0.01535 3.11686 D59 -0.06535 0.00046 -0.00184 0.01923 0.01736 -0.04799 D60 -0.00174 0.00002 -0.00270 -0.00869 -0.01134 -0.01307 D61 3.11459 0.00019 -0.00453 -0.00484 -0.00933 3.10526 D62 -3.10026 -0.00035 0.00002 -0.01944 -0.01947 -3.11973 D63 0.01821 -0.00007 0.00074 0.01487 0.01567 0.03388 D64 0.00414 -0.00015 0.00273 0.00365 0.00635 0.01049 D65 3.12261 0.00013 0.00345 0.03796 0.04149 -3.11908 D66 -0.00114 0.00009 0.00089 0.00634 0.00721 0.00607 D67 3.13743 0.00005 0.00063 0.00252 0.00316 3.14059 D68 -3.11742 -0.00008 0.00273 0.00233 0.00506 -3.11236 D69 0.02116 -0.00012 0.00248 -0.00148 0.00101 0.02217 D70 0.00167 -0.00008 0.00095 0.00125 0.00220 0.00387 D71 -3.13858 -0.00010 0.00042 0.00116 0.00160 -3.13697 D72 -3.13690 -0.00004 0.00121 0.00509 0.00629 -3.13061 D73 0.00604 -0.00006 0.00068 0.00500 0.00569 0.01173 D74 0.00072 -0.00005 -0.00092 -0.00626 -0.00715 -0.00643 D75 3.13788 0.00005 -0.00214 -0.00631 -0.00843 3.12945 D76 3.14096 -0.00003 -0.00039 -0.00617 -0.00655 3.13441 D77 -0.00506 0.00007 -0.00162 -0.00622 -0.00782 -0.01289 D78 -0.00367 0.00017 -0.00095 0.00380 0.00284 -0.00083 D79 -3.12202 -0.00013 -0.00166 -0.03083 -0.03242 3.12875 D80 -3.14085 0.00007 0.00027 0.00386 0.00412 -3.13672 D81 0.02399 -0.00023 -0.00044 -0.03077 -0.03114 -0.00715 D82 -3.09349 -0.00021 -0.00100 -0.00176 -0.00254 -3.09603 D83 0.06637 -0.00042 -0.00005 -0.01374 -0.01360 0.05277 D84 0.01372 -0.00010 -0.00170 -0.01900 -0.02070 -0.00698 D85 -3.10960 -0.00031 -0.00075 -0.03098 -0.03176 -3.14136 D86 3.09318 0.00025 0.00028 -0.00235 -0.00186 3.09132 D87 -0.06945 0.00044 0.00166 0.03555 0.03745 -0.03200 D88 -0.01405 0.00008 0.00107 0.01385 0.01488 0.00083 D89 3.10651 0.00027 0.00245 0.05175 0.05419 -3.12249 D90 -0.00241 0.00002 0.00161 0.00976 0.01140 0.00899 D91 -3.13874 -0.00003 0.00001 0.00092 0.00094 -3.13780 D92 3.12082 0.00022 0.00065 0.02176 0.02250 -3.13986 D93 -0.01550 0.00018 -0.00095 0.01292 0.01204 -0.00347 D94 -0.00889 0.00009 -0.00083 0.00507 0.00423 -0.00466 D95 -3.13723 -0.00006 -0.00148 -0.00392 -0.00542 3.14054 D96 3.12745 0.00013 0.00079 0.01387 0.01469 -3.14105 D97 -0.00089 -0.00002 0.00013 0.00488 0.00504 0.00415 D98 0.00858 -0.00011 0.00018 -0.01020 -0.01001 -0.00143 D99 -3.12932 -0.00007 -0.00117 -0.01367 -0.01480 3.13907 D100 3.13686 0.00005 0.00083 -0.00112 -0.00031 3.13655 D101 -0.00105 0.00009 -0.00053 -0.00459 -0.00509 -0.00614 D102 0.00305 0.00001 -0.00031 0.00057 0.00030 0.00334 D103 -3.11743 -0.00018 -0.00171 -0.03755 -0.03912 3.12664 D104 3.14097 -0.00002 0.00104 0.00402 0.00505 -3.13716 D105 0.02050 -0.00022 -0.00035 -0.03410 -0.03436 -0.01386 Item Value Threshold Converged? Maximum Force 0.005780 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.884142 0.001800 NO RMS Displacement 0.162188 0.001200 NO Predicted change in Energy=-1.292936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004889 -0.010965 0.099668 2 6 0 0.154832 -0.069900 1.612012 3 6 0 1.092619 -0.056888 2.626883 4 6 0 0.587320 -0.180354 3.939599 5 6 0 -0.779736 -0.296213 4.187628 6 6 0 -1.726242 -0.290747 3.139578 7 6 0 -1.217484 -0.168866 1.859970 8 6 0 -1.590832 -0.050565 0.387407 9 6 0 -2.399673 -1.125110 -0.304568 10 6 0 -3.194181 -2.027082 0.404267 11 6 0 -3.955161 -2.992635 -0.263727 12 6 0 -3.925438 -3.073112 -1.652646 13 6 0 -3.124330 -2.183154 -2.375901 14 6 0 -2.371263 -1.222320 -1.709057 15 1 0 -1.742687 -0.543353 -2.280372 16 1 0 -3.085320 -2.244999 -3.460395 17 1 0 -4.519748 -3.820207 -2.171709 18 1 0 -4.565599 -3.684911 0.310218 19 1 0 -3.207686 -1.995749 1.489663 20 1 0 -2.008239 0.941590 0.160129 21 1 0 -2.788549 -0.357058 3.359180 22 1 0 -1.130431 -0.390658 5.212153 23 1 0 1.283866 -0.178766 4.774149 24 1 0 2.160574 0.040266 2.446056 25 1 0 0.275063 -0.966666 -0.363576 26 6 0 0.548272 1.151865 -0.692534 27 6 0 0.415034 2.480507 -0.262850 28 6 0 0.888293 3.537477 -1.041279 29 6 0 1.495955 3.286761 -2.272569 30 6 0 1.630892 1.969815 -2.715284 31 6 0 1.163015 0.916037 -1.930782 32 1 0 1.260788 -0.105486 -2.291981 33 1 0 2.099672 1.758536 -3.672810 34 1 0 1.863314 4.110800 -2.878484 35 1 0 0.778511 4.559809 -0.688818 36 1 0 -0.058498 2.683282 0.694113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521897 0.000000 3 C 2.755622 1.381875 0.000000 4 C 3.889020 2.370001 1.412018 0.000000 5 C 4.170512 2.749260 2.449268 1.394196 0.000000 6 C 3.504624 2.433242 2.874634 2.450467 1.412201 7 C 2.143358 1.398044 2.436652 2.753599 2.371883 8 C 1.612321 2.132457 3.495169 4.168844 3.893571 9 C 2.672025 3.363368 4.683013 5.275192 4.846761 10 C 3.785378 4.062646 5.215203 5.496246 4.810329 11 C 4.962567 5.380783 6.515699 6.797869 6.096604 12 C 5.274282 6.027095 7.252095 7.746370 7.191343 13 C 4.536271 5.578727 6.879790 7.594280 7.220635 14 C 3.215368 4.328825 5.670722 6.461132 6.177501 15 H 2.994657 4.356076 5.688301 6.651973 6.543958 16 H 5.210951 6.399918 7.700517 8.515336 8.222271 17 H 6.328778 7.087527 8.287806 8.756641 8.176025 18 H 5.860229 6.086496 7.109495 7.211581 6.391427 19 H 4.016138 3.876904 4.852327 4.868256 4.007790 20 H 2.219106 2.794629 4.086216 4.720178 4.388864 21 H 4.300344 3.434900 3.961038 3.429956 2.173789 22 H 5.248668 3.836118 3.425926 2.148089 1.086995 23 H 4.851785 3.359417 2.159208 1.087039 2.148547 24 H 3.193335 2.175033 1.087504 2.180475 3.433906 25 H 1.098331 2.172923 3.230935 4.385557 4.719700 26 C 1.511868 2.637886 3.574344 4.820061 5.260847 27 C 2.552487 3.176065 3.904876 4.976991 5.380000 28 C 3.832881 4.537741 5.139711 6.222701 6.694847 29 C 4.330709 5.306200 5.945360 7.171997 7.729852 30 C 3.810935 5.006465 5.738991 7.071050 7.654816 31 C 2.519139 3.813122 4.660886 5.999573 6.532899 32 H 2.707556 4.057779 4.921979 6.268314 6.795988 33 H 4.668180 5.920720 6.632952 7.999705 8.619714 34 H 5.417428 6.368809 6.947854 8.156496 8.737129 35 H 4.703978 5.207399 5.692665 6.627816 7.056119 36 H 2.759566 2.909993 3.545307 4.376148 4.647819 6 7 8 9 10 6 C 0.000000 7 C 1.382420 0.000000 8 C 2.765948 1.523753 0.000000 9 C 3.607189 2.645222 1.512515 0.000000 10 C 3.556913 3.078858 2.545119 1.395436 0.000000 11 C 4.883726 4.469747 3.830119 2.430815 1.399143 12 C 5.961832 5.301522 4.329896 2.817798 2.420704 13 C 5.996363 5.063202 3.812535 2.436186 2.785421 14 C 4.979271 3.896014 2.525321 1.408136 2.406444 15 H 5.425859 4.190288 2.717159 2.161915 3.393461 16 H 7.016113 6.008779 4.674892 3.418114 3.872331 17 H 6.962079 6.363307 5.416441 3.904418 3.407063 18 H 5.252388 5.096486 4.697198 3.409072 2.153608 19 H 2.797129 2.726817 2.759153 2.151781 1.085932 20 H 3.236556 2.178960 1.100116 2.154162 3.206100 21 H 1.086793 2.179745 3.218679 3.763532 3.418336 22 H 2.158828 3.360640 4.858580 5.708293 5.482035 23 H 3.427114 3.840481 5.246316 6.344872 6.524189 24 H 3.962055 3.434896 4.280109 5.451595 6.092308 25 H 4.090743 2.794341 2.210155 2.680075 3.708061 26 C 4.683976 3.373056 2.681022 3.745065 5.031364 27 C 4.882768 3.767049 3.294337 4.574363 5.812902 28 C 6.242649 5.156407 4.589254 5.752668 7.051278 29 C 7.243787 6.031749 5.267017 6.205929 7.576262 30 C 7.117577 5.798289 4.907967 5.624551 6.999151 31 C 5.959252 4.605822 3.727197 4.416289 5.753222 32 H 6.201492 4.835758 3.913295 4.288173 5.550589 33 H 8.077488 6.732760 5.777372 6.317007 7.679736 34 H 8.274999 7.089416 6.317763 7.225847 8.603971 35 H 6.667705 5.730679 5.294109 6.524325 7.769443 36 H 4.196012 3.291993 3.148973 4.580646 5.666043 11 12 13 14 15 11 C 0.000000 12 C 1.391566 0.000000 13 C 2.409734 1.398891 0.000000 14 C 2.780598 2.417451 1.391040 0.000000 15 H 3.867930 3.399724 2.146394 1.087431 0.000000 16 H 3.396214 2.158593 1.086956 2.150101 2.467937 17 H 2.155001 1.086638 2.160747 3.402800 4.296701 18 H 1.086873 2.153356 3.398200 3.867419 4.954732 19 H 2.151018 3.398527 3.871001 3.395527 4.297539 20 H 4.410022 4.804127 4.176258 2.882386 2.869080 21 H 4.629547 5.812733 6.028144 5.158471 5.738735 22 H 6.688397 7.882455 8.047809 7.080570 7.519050 23 H 7.793938 8.764576 8.635565 7.515380 7.685000 24 H 7.344633 7.970698 7.491667 6.276674 6.157531 25 H 4.691410 4.872682 4.133421 2.979718 2.815070 26 C 6.135281 6.227867 5.238709 3.897917 3.262436 27 C 7.003849 7.184282 6.224292 4.854472 4.227279 28 C 8.167375 8.200346 7.113928 5.807436 5.011046 29 C 8.554586 8.379964 7.160843 5.966971 5.015839 30 C 7.863844 7.578464 6.322536 5.217228 4.229208 31 C 6.652257 6.471710 5.308902 4.136769 3.270342 32 H 6.297267 6.009367 4.853144 3.844336 3.035247 33 H 8.417629 7.982972 6.671513 5.721110 4.690555 34 H 9.547273 9.307037 8.046306 6.909514 5.917950 35 H 8.923440 9.017626 7.971572 6.662956 5.910309 36 H 6.951078 7.320968 6.519701 5.135936 4.700556 16 17 18 19 20 16 H 0.000000 17 H 2.489894 0.000000 18 H 4.299081 2.486036 0.000000 19 H 4.957839 4.296021 2.467445 0.000000 20 H 4.941927 5.866844 5.288395 3.440101 0.000000 21 H 7.082301 6.751384 4.850636 2.521126 3.539675 22 H 9.081479 8.818770 6.832382 4.555024 5.297960 23 H 9.548132 9.756382 8.150826 5.853488 5.777745 24 H 8.223624 8.991869 7.979984 5.820503 4.839096 25 H 4.745165 5.865344 5.592393 4.077138 3.021453 26 C 5.692339 7.252191 7.109964 5.364390 2.703146 27 C 6.693816 8.227686 7.946539 6.019325 2.901625 28 C 7.421506 9.201103 9.150649 7.334801 4.070861 29 C 7.280067 9.311705 9.592572 8.011463 4.867979 30 C 6.368870 8.464644 8.917740 7.537846 4.750634 31 C 5.511825 7.401611 7.681655 6.267453 3.798607 32 H 4.983108 6.872279 7.316455 6.151519 4.218501 33 H 6.554202 8.785921 9.482693 8.301436 5.677478 34 H 8.076125 10.205091 10.595841 9.060116 5.853716 35 H 8.301581 10.024728 9.875879 7.975643 4.645234 36 H 7.121063 8.391129 7.811223 5.695930 2.668355 21 22 23 24 25 21 H 0.000000 22 H 2.486764 0.000000 23 H 4.314915 2.462839 0.000000 24 H 5.048314 4.320613 2.497320 0.000000 25 H 4.859656 5.778924 5.294780 3.530311 0.000000 26 C 5.461466 6.329514 5.674179 3.699449 2.161256 27 C 5.606587 6.372418 5.761768 4.042259 3.451483 28 C 6.931855 7.655776 6.912753 5.100068 4.595937 29 C 7.959333 8.743133 7.855641 5.766010 4.819385 30 C 7.864153 8.720149 7.799259 5.535626 3.998965 31 C 6.724531 7.615042 6.794800 4.573709 2.605602 32 H 6.956726 7.881071 7.066548 4.824920 2.330672 33 H 8.821526 9.695110 8.704585 6.355838 4.659072 34 H 8.972739 9.730573 8.791981 6.708826 5.884553 35 H 7.299711 7.935530 7.249379 5.671314 5.558882 36 H 4.878465 5.568737 5.161391 3.870287 3.814720 26 27 28 29 30 26 C 0.000000 27 C 1.402737 0.000000 28 C 2.434827 1.395390 0.000000 29 C 2.819999 2.420208 1.395775 0.000000 30 C 2.435698 2.784520 2.410666 1.395905 0.000000 31 C 1.402420 2.406042 2.781840 2.418263 1.394561 32 H 2.155653 3.394117 3.869649 3.400443 2.150124 33 H 3.414225 3.871314 3.399562 2.158846 1.086853 34 H 3.906791 3.405424 2.157472 1.086797 2.159739 35 H 3.415715 2.153384 1.086942 2.154912 3.397232 36 H 2.153183 1.086797 2.153520 3.403192 3.871313 31 32 33 34 35 31 C 0.000000 32 H 1.087903 0.000000 33 H 2.149835 2.466777 0.000000 34 H 3.405153 4.299313 2.493986 0.000000 35 H 3.868771 4.956581 4.300791 2.484561 0.000000 36 H 3.391949 4.293541 4.958111 4.300537 2.476779 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571716 0.112576 0.568668 2 6 0 0.413670 1.626151 0.551877 3 6 0 0.916846 2.797116 1.085948 4 6 0 0.284952 3.989663 0.670816 5 6 0 -0.775684 3.976955 -0.233989 6 6 0 -1.266789 2.772288 -0.783449 7 6 0 -0.638590 1.612860 -0.368503 8 6 0 -0.591470 0.100423 -0.547768 9 6 0 -1.807382 -0.758501 -0.280354 10 6 0 -3.100496 -0.234007 -0.282113 11 6 0 -4.209703 -1.057529 -0.060585 12 6 0 -4.038593 -2.418587 0.173292 13 6 0 -2.747301 -2.956351 0.189761 14 6 0 -1.646721 -2.135554 -0.033863 15 1 0 -0.646670 -2.561789 -0.006904 16 1 0 -2.602111 -4.016137 0.382756 17 1 0 -4.900298 -3.058970 0.341088 18 1 0 -5.207101 -0.625715 -0.065752 19 1 0 -3.249910 0.830554 -0.435844 20 1 0 -0.140892 -0.173014 -1.513412 21 1 0 -2.078171 2.789451 -1.506278 22 1 0 -1.237423 4.915834 -0.528714 23 1 0 0.640879 4.938505 1.064096 24 1 0 1.748202 2.819932 1.786656 25 1 0 0.155641 -0.316762 1.490016 26 6 0 1.896210 -0.531377 0.226930 27 6 0 2.682956 -0.097636 -0.850368 28 6 0 3.875257 -0.745752 -1.175141 29 6 0 4.299950 -1.849586 -0.433944 30 6 0 3.524622 -2.295493 0.637776 31 6 0 2.337384 -1.640327 0.963391 32 1 0 1.733896 -2.004965 1.791868 33 1 0 3.840719 -3.155046 1.223011 34 1 0 5.228246 -2.354220 -0.688379 35 1 0 4.472357 -0.391900 -2.011624 36 1 0 2.357637 0.760252 -1.432883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4020906 0.2895328 0.1817014 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.2978866759 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.31D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999764 0.006733 -0.002977 -0.020431 Ang= 2.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.733467148 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002009049 -0.003569276 -0.001009224 2 6 -0.004480578 0.002187749 0.000989992 3 6 0.001122831 -0.000307053 0.005730857 4 6 0.006116477 0.001067558 -0.005087289 5 6 -0.007106602 -0.000768509 -0.002487547 6 6 0.001490190 0.000499588 0.006690476 7 6 0.003356262 -0.001195980 -0.002408520 8 6 0.000567252 0.004413339 -0.001082967 9 6 0.001384641 0.001579275 -0.003408958 10 6 -0.001064757 -0.002949418 0.001120188 11 6 0.000552744 0.000513702 0.001802735 12 6 -0.000116697 0.000510140 -0.001719108 13 6 -0.001065864 -0.001719324 0.000199725 14 6 0.001050425 0.001506232 0.002245708 15 1 -0.000415671 0.001015328 0.000306715 16 1 0.000012303 0.000231866 -0.000091256 17 1 0.000159340 -0.000235200 -0.000081407 18 1 -0.000142569 -0.000064937 0.000071057 19 1 -0.000295720 0.000640472 0.000027863 20 1 -0.001527695 -0.001645141 -0.000422385 21 1 -0.000229728 -0.000210458 -0.000245417 22 1 0.000449659 0.000257710 0.000274845 23 1 -0.000385239 -0.000248095 0.000405804 24 1 -0.000324236 -0.000083303 0.000255774 25 1 0.002970665 0.003006394 -0.001482995 26 6 -0.000886024 -0.003624053 -0.003339920 27 6 0.000469591 -0.000773520 0.001844195 28 6 -0.000870649 -0.000652440 0.000702782 29 6 0.000796391 -0.000750536 -0.000494024 30 6 0.000531980 0.001038241 -0.000549975 31 6 -0.000819524 -0.000115660 -0.000119678 32 1 0.000575575 -0.000131330 0.000635147 33 1 0.000212397 0.000352611 -0.000140713 34 1 -0.000048285 -0.000168402 -0.000144913 35 1 -0.000163791 -0.000118943 0.000358194 36 1 0.000133956 0.000511374 0.000654243 ------------------------------------------------------------------- Cartesian Forces: Max 0.007106602 RMS 0.001919491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004233548 RMS 0.000973791 Search for a local minimum. Step number 19 out of a maximum of 216 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 18 19 DE= -4.11D-04 DEPred=-1.29D-03 R= 3.18D-01 Trust test= 3.18D-01 RLast= 7.08D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00149 0.00927 0.01636 0.01748 Eigenvalues --- 0.01881 0.02067 0.02222 0.02606 0.02760 Eigenvalues --- 0.02767 0.02784 0.02821 0.02828 0.02838 Eigenvalues --- 0.02845 0.02850 0.02853 0.02858 0.02861 Eigenvalues --- 0.02862 0.02864 0.02866 0.02867 0.02869 Eigenvalues --- 0.02879 0.02892 0.02896 0.03066 0.03722 Eigenvalues --- 0.04044 0.05258 0.06321 0.07254 0.07856 Eigenvalues --- 0.10722 0.12342 0.14732 0.15749 0.15960 Eigenvalues --- 0.15992 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16041 0.16080 Eigenvalues --- 0.16173 0.20493 0.21513 0.21921 0.21998 Eigenvalues --- 0.22000 0.22006 0.22017 0.22121 0.23206 Eigenvalues --- 0.23563 0.23893 0.24817 0.28442 0.29747 Eigenvalues --- 0.30337 0.31440 0.32041 0.32615 0.32706 Eigenvalues --- 0.33233 0.33240 0.33246 0.33249 0.33252 Eigenvalues --- 0.33261 0.33276 0.33395 0.33412 0.33438 Eigenvalues --- 0.33581 0.33713 0.34566 0.37563 0.44890 Eigenvalues --- 0.47597 0.49972 0.50479 0.50671 0.50974 Eigenvalues --- 0.51112 0.51993 0.54135 0.55987 0.56517 Eigenvalues --- 0.56614 0.56689 0.56722 0.56788 0.57215 Eigenvalues --- 0.57545 0.63355 Eigenvalue 1 is 5.04D-05 Eigenvector: D18 D20 D16 D19 D21 1 0.38034 0.37430 0.36694 0.35559 0.34956 D17 D56 D52 D54 D57 1 0.34219 -0.19135 -0.18347 -0.17882 -0.14875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 RFO step: Lambda=-1.48803916D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.14238 -0.14238 Iteration 1 RMS(Cart)= 0.12472391 RMS(Int)= 0.00483192 Iteration 2 RMS(Cart)= 0.00870836 RMS(Int)= 0.00005809 Iteration 3 RMS(Cart)= 0.00004675 RMS(Int)= 0.00005405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87597 0.00249 -0.00272 -0.00051 -0.00327 2.87270 R2 3.04684 0.00076 0.00229 -0.00280 -0.00052 3.04632 R3 2.07555 -0.00123 0.00011 -0.00119 -0.00109 2.07446 R4 2.85702 -0.00312 0.00120 -0.00328 -0.00208 2.85494 R5 2.61137 0.00316 0.00096 0.01491 0.01586 2.62722 R6 2.64192 -0.00201 -0.00113 -0.00759 -0.00871 2.63321 R7 2.66833 -0.00422 0.00001 -0.00971 -0.00970 2.65863 R8 2.05508 -0.00037 0.00014 -0.00009 0.00005 2.05514 R9 2.63465 0.00423 0.00023 0.01412 0.01436 2.64901 R10 2.05421 0.00006 0.00008 0.00165 0.00173 2.05594 R11 2.66867 -0.00392 0.00014 -0.00870 -0.00854 2.66013 R12 2.05412 0.00009 0.00007 0.00163 0.00170 2.05583 R13 2.61240 0.00363 0.00069 0.01436 0.01506 2.62746 R14 2.05374 0.00019 -0.00012 0.00075 0.00063 2.05437 R15 2.87948 0.00159 -0.00118 -0.00020 -0.00135 2.87813 R16 2.85824 -0.00098 0.00029 0.00052 0.00081 2.85905 R17 2.07892 -0.00082 -0.00000 -0.00099 -0.00099 2.07793 R18 2.63699 0.00241 -0.00049 0.00706 0.00658 2.64358 R19 2.66099 -0.00252 0.00071 -0.00275 -0.00202 2.65897 R20 2.64400 -0.00076 0.00077 0.00209 0.00285 2.64685 R21 2.05211 0.00005 -0.00024 -0.00107 -0.00130 2.05081 R22 2.62968 0.00156 -0.00089 0.00244 0.00154 2.63121 R23 2.05389 0.00016 0.00006 0.00192 0.00199 2.05588 R24 2.64352 -0.00024 0.00068 0.00227 0.00294 2.64646 R25 2.05345 0.00011 0.00009 0.00183 0.00192 2.05537 R26 2.62868 0.00152 -0.00085 0.00290 0.00206 2.63074 R27 2.05405 0.00008 0.00005 0.00154 0.00159 2.05563 R28 2.05495 0.00023 0.00043 0.00201 0.00244 2.05739 R29 2.65079 -0.00049 -0.00139 -0.00170 -0.00308 2.64771 R30 2.65019 0.00008 0.00139 0.00397 0.00538 2.65556 R31 2.63690 -0.00103 0.00140 0.00250 0.00390 2.64080 R32 2.05375 0.00061 0.00012 0.00216 0.00229 2.05603 R33 2.63763 0.00115 -0.00134 0.00112 -0.00024 2.63739 R34 2.05402 0.00002 0.00002 0.00117 0.00119 2.05521 R35 2.63788 -0.00049 0.00139 0.00286 0.00424 2.64212 R36 2.05375 -0.00006 0.00010 0.00118 0.00127 2.05502 R37 2.63534 0.00111 -0.00149 0.00132 -0.00016 2.63518 R38 2.05385 0.00015 0.00014 0.00211 0.00225 2.05610 R39 2.05584 -0.00004 -0.00005 -0.00074 -0.00079 2.05505 A1 1.49566 -0.00074 -0.00040 -0.00060 -0.00116 1.49451 A2 1.93765 0.00144 -0.00028 -0.00168 -0.00203 1.93562 A3 2.10841 -0.00042 0.00065 -0.00065 -0.00008 2.10832 A4 1.88033 0.00204 -0.00311 0.00735 0.00431 1.88465 A5 2.06269 0.00059 -0.00076 0.02210 0.02141 2.08410 A6 1.93370 -0.00209 0.00266 -0.01955 -0.01703 1.91668 A7 2.49920 -0.00047 -0.00156 -0.00087 -0.00235 2.49685 A8 1.64684 0.00042 0.00106 -0.00062 0.00030 1.64715 A9 2.13715 0.00005 0.00051 0.00149 0.00204 2.13919 A10 2.02538 -0.00011 -0.00032 -0.00176 -0.00212 2.02327 A11 2.14738 0.00026 -0.00130 -0.00136 -0.00265 2.14472 A12 2.11043 -0.00015 0.00162 0.00314 0.00476 2.11519 A13 2.12180 0.00027 -0.00017 0.00053 0.00036 2.12216 A14 2.07636 0.00046 0.00005 0.00595 0.00600 2.08236 A15 2.08500 -0.00073 0.00012 -0.00648 -0.00636 2.07864 A16 2.12332 0.00023 0.00031 0.00175 0.00207 2.12539 A17 2.08431 -0.00066 -0.00010 -0.00712 -0.00723 2.07709 A18 2.07555 0.00042 -0.00021 0.00536 0.00513 2.08068 A19 2.02709 -0.00017 -0.00022 -0.00135 -0.00157 2.02553 A20 2.10011 0.00037 -0.00005 0.00359 0.00351 2.10362 A21 2.15573 -0.00019 0.00027 -0.00203 -0.00178 2.15395 A22 2.13135 -0.00028 -0.00010 -0.00083 -0.00100 2.13036 A23 1.63445 0.00041 0.00033 0.00099 0.00112 1.63557 A24 2.51701 -0.00014 -0.00022 -0.00087 -0.00115 2.51586 A25 1.50411 -0.00015 -0.00078 -0.00222 -0.00315 1.50096 A26 2.05084 -0.00066 -0.00190 0.00813 0.00622 2.05706 A27 1.89040 0.00150 -0.00220 0.00134 -0.00084 1.88956 A28 2.11531 0.00048 -0.00016 0.01340 0.01323 2.12854 A29 1.94189 0.00014 0.00174 -0.01170 -0.00995 1.93194 A30 1.92122 -0.00093 0.00232 -0.00793 -0.00562 1.91560 A31 2.13092 0.00018 -0.00025 -0.00243 -0.00282 2.12809 A32 2.08814 -0.00090 0.00102 0.00230 0.00318 2.09131 A33 2.06408 0.00071 -0.00068 0.00035 -0.00039 2.06369 A34 2.10972 -0.00025 0.00046 0.00125 0.00173 2.11146 A35 2.08995 -0.00018 0.00051 -0.00192 -0.00144 2.08851 A36 2.08328 0.00044 -0.00096 0.00086 -0.00014 2.08314 A37 2.09996 -0.00033 -0.00010 -0.00232 -0.00242 2.09755 A38 2.08623 0.00018 -0.00040 0.00175 0.00135 2.08758 A39 2.09697 0.00016 0.00050 0.00058 0.00108 2.09805 A40 2.08458 -0.00005 -0.00014 -0.00014 -0.00030 2.08428 A41 2.10000 0.00007 0.00049 0.00113 0.00162 2.10162 A42 2.09860 -0.00002 -0.00035 -0.00099 -0.00134 2.09726 A43 2.09626 0.00031 0.00010 0.00257 0.00268 2.09893 A44 2.09463 0.00004 -0.00035 -0.00071 -0.00107 2.09356 A45 2.09228 -0.00035 0.00025 -0.00184 -0.00159 2.09069 A46 2.11169 -0.00038 0.00035 -0.00174 -0.00138 2.11032 A47 2.08585 -0.00040 0.00052 -0.00159 -0.00113 2.08472 A48 2.08558 0.00079 -0.00085 0.00332 0.00242 2.08801 A49 2.13323 -0.00417 0.00330 -0.01666 -0.01354 2.11969 A50 2.08713 0.00314 -0.00320 0.01406 0.01069 2.09782 A51 2.06164 0.00107 -0.00020 0.00413 0.00385 2.06549 A52 2.11106 -0.00060 0.00023 -0.00202 -0.00176 2.10931 A53 2.08040 0.00074 -0.00033 0.00175 0.00139 2.08180 A54 2.09170 -0.00014 0.00012 0.00026 0.00036 2.09205 A55 2.09869 0.00027 -0.00004 -0.00000 -0.00006 2.09863 A56 2.09128 -0.00056 -0.00036 -0.00203 -0.00240 2.08888 A57 2.09321 0.00029 0.00040 0.00207 0.00246 2.09568 A58 2.08441 0.00030 -0.00020 0.00115 0.00093 2.08534 A59 2.09761 0.00005 0.00044 0.00112 0.00156 2.09918 A60 2.10116 -0.00035 -0.00022 -0.00227 -0.00249 2.09867 A61 2.09676 -0.00052 0.00023 -0.00016 0.00008 2.09684 A62 2.09961 -0.00015 0.00000 -0.00139 -0.00139 2.09821 A63 2.08682 0.00066 -0.00023 0.00154 0.00131 2.08812 A64 2.11378 -0.00052 0.00000 -0.00305 -0.00303 2.11075 A65 2.08339 -0.00006 0.00036 0.00327 0.00357 2.08696 A66 2.08587 0.00059 -0.00036 -0.00004 -0.00046 2.08542 D1 -3.09575 0.00039 -0.00037 0.02831 0.02795 -3.06781 D2 0.04641 0.00070 -0.00196 0.02687 0.02493 0.07134 D3 1.31369 -0.00158 0.00313 0.02073 0.02385 1.33754 D4 -1.82733 -0.00126 0.00154 0.01929 0.02083 -1.80650 D5 -0.99379 0.00050 -0.00136 0.05413 0.05276 -0.94103 D6 2.14838 0.00081 -0.00295 0.05269 0.04974 2.19812 D7 -0.04255 -0.00059 0.00180 -0.02452 -0.02268 -0.06523 D8 -2.19636 -0.00088 0.00297 -0.04089 -0.03787 -2.23422 D9 1.89729 -0.00041 0.00324 -0.03752 -0.03425 1.86304 D10 1.88962 0.00077 0.00122 -0.02618 -0.02500 1.86462 D11 -0.26418 0.00048 0.00240 -0.04254 -0.04019 -0.30437 D12 -2.45371 0.00095 0.00267 -0.03917 -0.03658 -2.49029 D13 -2.18649 0.00019 0.00147 -0.02908 -0.02758 -2.21407 D14 1.94289 -0.00011 0.00265 -0.04544 -0.04277 1.90012 D15 -0.24664 0.00036 0.00292 -0.04207 -0.03915 -0.28579 D16 -0.75170 0.00074 -0.03800 0.15222 0.11427 -0.63743 D17 2.44317 -0.00003 -0.03544 0.11766 0.08233 2.52550 D18 1.04122 -0.00012 -0.03865 0.16715 0.12849 1.16971 D19 -2.04709 -0.00088 -0.03609 0.13259 0.09655 -1.95054 D20 -3.06085 0.00133 -0.04122 0.17806 0.13670 -2.92414 D21 0.13403 0.00056 -0.03866 0.14350 0.10476 0.23879 D22 -3.11679 0.00056 -0.00209 0.00633 0.00424 -3.11254 D23 0.02331 0.00032 -0.00174 0.01230 0.01055 0.03386 D24 0.02412 0.00019 -0.00022 0.00803 0.00782 0.03194 D25 -3.11896 -0.00005 0.00013 0.01400 0.01412 -3.10484 D26 3.11528 -0.00050 0.00171 -0.00682 -0.00510 3.11019 D27 -0.04908 -0.00072 0.00200 -0.02838 -0.02638 -0.07546 D28 -0.02590 -0.00028 0.00060 -0.00784 -0.00725 -0.03315 D29 3.09293 -0.00050 0.00089 -0.02940 -0.02853 3.06439 D30 -0.00945 0.00002 -0.00026 -0.00201 -0.00227 -0.01173 D31 3.13843 -0.00015 0.00082 -0.00176 -0.00093 3.13750 D32 3.13359 0.00026 -0.00060 -0.00784 -0.00845 3.12514 D33 -0.00170 0.00008 0.00048 -0.00759 -0.00712 -0.00882 D34 -0.00424 -0.00014 0.00042 -0.00438 -0.00396 -0.00821 D35 3.14027 0.00005 -0.00015 0.00155 0.00137 -3.14155 D36 3.13102 0.00004 -0.00067 -0.00459 -0.00525 3.12577 D37 -0.00765 0.00023 -0.00125 0.00134 0.00008 -0.00758 D38 0.00372 0.00006 -0.00005 0.00479 0.00474 0.00846 D39 -3.11443 0.00016 0.00006 -0.00471 -0.00466 -3.11909 D40 -3.14078 -0.00013 0.00052 -0.00113 -0.00062 -3.14140 D41 0.02426 -0.00003 0.00063 -0.01063 -0.01002 0.01424 D42 0.01077 0.00015 -0.00044 0.00113 0.00069 0.01147 D43 -3.09196 0.00053 -0.00095 0.03789 0.03694 -3.05503 D44 3.12810 0.00006 -0.00057 0.01105 0.01047 3.13857 D45 0.02536 0.00043 -0.00107 0.04781 0.04672 0.07208 D46 0.04629 0.00071 -0.00198 0.02681 0.02483 0.07112 D47 2.14145 -0.00006 -0.00484 0.03875 0.03392 2.17536 D48 -1.84171 -0.00085 0.00056 0.02690 0.02746 -1.81424 D49 -3.12828 0.00039 -0.00156 -0.00440 -0.00596 -3.13424 D50 -1.03312 -0.00038 -0.00442 0.00755 0.00313 -1.02999 D51 1.26691 -0.00118 0.00099 -0.00431 -0.00333 1.26359 D52 2.16584 -0.00099 -0.01385 -0.15179 -0.16563 2.00021 D53 -0.98757 -0.00105 -0.01004 -0.12917 -0.13919 -1.12676 D54 0.36556 -0.00062 -0.01124 -0.16389 -0.17514 0.19043 D55 -2.78785 -0.00068 -0.00743 -0.14127 -0.14869 -2.93654 D56 -1.94313 -0.00027 -0.01636 -0.15042 -0.16681 -2.10993 D57 1.18665 -0.00033 -0.01255 -0.12780 -0.14036 1.04629 D58 3.11686 0.00013 0.00219 0.01915 0.02128 3.13814 D59 -0.04799 0.00031 0.00247 0.02871 0.03113 -0.01687 D60 -0.01307 0.00020 -0.00161 -0.00319 -0.00479 -0.01786 D61 3.10526 0.00038 -0.00133 0.00637 0.00506 3.11032 D62 -3.11973 -0.00013 -0.00277 -0.02296 -0.02578 3.13767 D63 0.03388 -0.00049 0.00223 -0.02202 -0.01982 0.01405 D64 0.01049 -0.00019 0.00090 -0.00122 -0.00032 0.01017 D65 -3.11908 -0.00055 0.00591 -0.00029 0.00564 -3.11345 D66 0.00607 -0.00009 0.00103 0.00428 0.00530 0.01136 D67 3.14059 -0.00000 0.00045 0.00676 0.00720 -3.13539 D68 -3.11236 -0.00026 0.00072 -0.00520 -0.00450 -3.11686 D69 0.02217 -0.00018 0.00014 -0.00273 -0.00260 0.01957 D70 0.00387 -0.00006 0.00031 -0.00096 -0.00064 0.00323 D71 -3.13697 -0.00006 0.00023 -0.00735 -0.00713 3.13909 D72 -3.13061 -0.00015 0.00090 -0.00345 -0.00256 -3.13317 D73 0.01173 -0.00014 0.00081 -0.00985 -0.00904 0.00269 D74 -0.00643 0.00007 -0.00102 -0.00341 -0.00442 -0.01085 D75 3.12945 0.00021 -0.00120 0.00008 -0.00111 3.12834 D76 3.13441 0.00007 -0.00093 0.00299 0.00205 3.13646 D77 -0.01289 0.00021 -0.00111 0.00648 0.00536 -0.00753 D78 -0.00083 0.00005 0.00040 0.00452 0.00491 0.00408 D79 3.12875 0.00040 -0.00462 0.00355 -0.00108 3.12766 D80 -3.13672 -0.00009 0.00059 0.00103 0.00161 -3.13511 D81 -0.00715 0.00026 -0.00443 0.00006 -0.00438 -0.01153 D82 -3.09603 -0.00050 -0.00036 -0.02519 -0.02534 -3.12137 D83 0.05277 -0.00037 -0.00194 -0.02224 -0.02401 0.02876 D84 -0.00698 0.00032 -0.00295 0.00919 0.00624 -0.00074 D85 -3.14136 0.00045 -0.00452 0.01214 0.00757 -3.13379 D86 3.09132 0.00045 -0.00026 0.02566 0.02566 3.11697 D87 -0.03200 -0.00006 0.00533 0.01443 0.01998 -0.01202 D88 0.00083 -0.00012 0.00212 -0.00684 -0.00476 -0.00393 D89 -3.12249 -0.00063 0.00771 -0.01807 -0.01044 -3.13293 D90 0.00899 -0.00032 0.00162 -0.00702 -0.00536 0.00363 D91 -3.13780 -0.00006 0.00013 0.00057 0.00070 -3.13711 D92 -3.13986 -0.00044 0.00320 -0.00999 -0.00670 3.13663 D93 -0.00347 -0.00018 0.00171 -0.00239 -0.00064 -0.00411 D94 -0.00466 0.00010 0.00060 0.00223 0.00281 -0.00185 D95 3.14054 0.00014 -0.00077 -0.00090 -0.00170 3.13884 D96 -3.14105 -0.00016 0.00209 -0.00537 -0.00326 3.13888 D97 0.00415 -0.00012 0.00072 -0.00849 -0.00776 -0.00361 D98 -0.00143 0.00010 -0.00143 0.00010 -0.00135 -0.00277 D99 3.13907 0.00019 -0.00211 0.00507 0.00299 -3.14113 D100 3.13655 0.00006 -0.00004 0.00324 0.00316 3.13972 D101 -0.00614 0.00014 -0.00073 0.00821 0.00750 0.00136 D102 0.00334 -0.00009 0.00004 0.00230 0.00238 0.00573 D103 3.12664 0.00042 -0.00557 0.01357 0.00810 3.13473 D104 -3.13716 -0.00018 0.00072 -0.00264 -0.00192 -3.13908 D105 -0.01386 0.00033 -0.00489 0.00864 0.00379 -0.01007 Item Value Threshold Converged? Maximum Force 0.004234 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.511690 0.001800 NO RMS Displacement 0.127262 0.001200 NO Predicted change in Energy=-9.344230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028986 -0.004325 0.117389 2 6 0 0.115031 -0.024680 1.630580 3 6 0 1.047484 0.049272 2.659125 4 6 0 0.535111 -0.072202 3.963748 5 6 0 -0.835869 -0.242457 4.201352 6 6 0 -1.770107 -0.290831 3.149485 7 6 0 -1.250721 -0.170439 1.865379 8 6 0 -1.616681 -0.058581 0.391198 9 6 0 -2.420309 -1.126630 -0.317644 10 6 0 -3.059526 -2.156879 0.380186 11 6 0 -3.801980 -3.133203 -0.296112 12 6 0 -3.903366 -3.098675 -1.684366 13 6 0 -3.253887 -2.082655 -2.396495 14 6 0 -2.524208 -1.108506 -1.720754 15 1 0 -2.012545 -0.330832 -2.285323 16 1 0 -3.317085 -2.054550 -3.482089 17 1 0 -4.476984 -3.856233 -2.213575 18 1 0 -4.294824 -3.921229 0.269306 19 1 0 -2.970241 -2.209839 1.460452 20 1 0 -2.038629 0.932383 0.169725 21 1 0 -2.831165 -0.402730 3.358005 22 1 0 -1.186368 -0.331866 5.227351 23 1 0 1.217044 -0.026112 4.810205 24 1 0 2.110525 0.196328 2.482935 25 1 0 0.272930 -0.965871 -0.317745 26 6 0 0.544696 1.130017 -0.699052 27 6 0 0.532693 2.449254 -0.227272 28 6 0 1.045065 3.492535 -1.003100 29 6 0 1.574973 3.233271 -2.267934 30 6 0 1.591135 1.921518 -2.751528 31 6 0 1.084144 0.881835 -1.972696 32 1 0 1.096147 -0.133530 -2.361945 33 1 0 2.001786 1.705728 -3.735720 34 1 0 1.971494 4.045106 -2.873150 35 1 0 1.029973 4.508927 -0.616407 36 1 0 0.125283 2.657660 0.759816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520165 0.000000 3 C 2.760812 1.390267 0.000000 4 C 3.888096 2.371160 1.406884 0.000000 5 C 4.169715 2.749638 2.451651 1.401795 0.000000 6 C 3.508161 2.435499 2.880095 2.454558 1.407681 7 C 2.139088 1.393433 2.441322 2.757172 2.373617 8 C 1.612045 2.129799 3.500414 4.170553 3.893681 9 C 2.677171 3.381985 4.719056 5.308167 4.869654 10 C 3.726489 4.023378 5.189238 5.487186 4.817776 11 C 4.918978 5.358922 6.509906 6.806357 6.114034 12 C 5.275618 6.048622 7.299753 7.794922 7.225593 13 C 4.586835 5.639345 6.971815 7.671448 7.263933 14 C 3.290003 4.401330 5.768949 6.538113 6.218671 15 H 3.132752 4.467058 5.827162 6.753394 6.593127 16 H 5.288786 6.483763 7.822406 8.614500 8.274985 17 H 6.328924 7.109496 8.337621 8.809047 8.213914 18 H 5.793323 6.040115 7.072225 7.196679 6.399900 19 H 3.913961 3.784543 4.762616 4.808687 3.992326 20 H 2.217842 2.772782 4.062154 4.693393 4.368168 21 H 4.302618 3.436130 3.966946 3.436275 2.172125 22 H 5.249622 3.837286 3.425076 2.151188 1.087896 23 H 4.855470 3.365182 2.159069 1.087955 2.152199 24 H 3.195869 2.181134 1.087531 2.178725 3.439001 25 H 1.097756 2.169504 3.239167 4.381617 4.709035 26 C 1.510768 2.635360 3.563447 4.815301 5.272912 27 C 2.540536 3.121924 3.788959 4.891053 5.360129 28 C 3.825848 4.491329 5.026725 6.134899 6.676407 29 C 4.329489 5.286217 5.889992 7.130310 7.729457 30 C 3.816326 5.016916 5.751176 7.084140 7.675655 31 C 2.528397 3.839863 4.706195 6.037631 6.562724 32 H 2.725751 4.112748 5.024632 6.350820 6.842618 33 H 4.679185 5.945699 6.674473 8.037038 8.651291 34 H 5.416930 6.347692 6.886694 8.109167 8.735735 35 H 4.693537 5.141951 5.533348 6.496880 7.019104 36 H 2.742749 2.820157 3.355819 4.229100 4.602028 6 7 8 9 10 6 C 0.000000 7 C 1.390390 0.000000 8 C 2.772296 1.523040 0.000000 9 C 3.625231 2.654774 1.512945 0.000000 10 C 3.579630 3.069775 2.546522 1.398920 0.000000 11 C 4.907110 4.467543 3.834218 2.436353 1.400652 12 C 5.983384 5.311476 4.333481 2.820700 2.421037 13 C 6.014160 5.082599 3.814256 2.435254 2.784465 14 C 4.995646 3.919450 2.527111 1.407069 2.408235 15 H 5.440359 4.223083 2.719300 2.161325 3.396403 16 H 7.034317 6.034497 4.677351 3.417449 3.872206 17 H 6.985820 6.374302 5.421101 3.908351 3.409485 18 H 5.277254 5.087479 4.701846 3.415860 2.156661 19 H 2.824136 2.698123 2.757415 2.153460 1.085243 20 H 3.232232 2.170774 1.099592 2.150057 3.260378 21 H 1.087127 2.186251 3.224183 3.768717 3.463610 22 H 2.158695 3.366461 4.862945 5.735959 5.507668 23 H 3.427994 3.844827 5.249636 6.382500 6.515696 24 H 3.967482 3.437130 4.281636 5.488343 6.057108 25 H 4.080608 2.778535 2.212782 2.698033 3.607059 26 C 4.710452 3.389840 2.696843 3.745555 4.995884 27 C 4.920715 3.797702 3.360290 4.638463 5.872776 28 C 6.283551 5.188081 4.651816 5.815097 7.118780 29 C 7.277176 6.054260 5.300371 6.226929 7.585831 30 C 7.142436 5.811046 4.907912 5.595237 6.933224 31 C 5.979852 4.614075 3.710368 4.365125 5.651534 32 H 6.214178 4.835227 3.865857 4.186989 5.374276 33 H 8.100585 6.743228 5.765201 6.265814 7.581378 34 H 8.310960 7.113870 6.353834 7.250200 8.623222 35 H 6.712679 5.766913 5.374214 6.614621 7.883538 36 H 4.242243 3.333737 3.247813 4.686343 5.785060 11 12 13 14 15 11 C 0.000000 12 C 1.392379 0.000000 13 C 2.411569 1.400446 0.000000 14 C 2.785983 2.421605 1.392129 0.000000 15 H 3.874574 3.405482 2.149924 1.088722 0.000000 16 H 3.398392 2.160031 1.087795 2.150803 2.470886 17 H 2.157560 1.087656 2.162176 3.406789 4.301984 18 H 1.087923 2.155613 3.401529 3.873864 4.962447 19 H 2.151723 3.398622 3.869454 3.395873 4.298684 20 H 4.455941 4.812934 4.141593 2.823992 2.761096 21 H 4.663747 5.817494 6.009585 5.136744 5.702846 22 H 6.722913 7.925222 8.090917 7.118227 7.557965 23 H 7.805069 8.822624 8.726690 7.604076 7.801898 24 H 7.332571 8.024358 7.601284 6.391740 6.325653 25 H 4.615484 4.884460 4.243448 3.132533 3.081888 26 C 6.101722 6.215942 5.256597 3.933578 3.345119 27 C 7.068095 7.251294 6.291416 4.922682 4.294495 28 C 8.239787 8.270136 7.176718 5.867224 5.060752 29 C 8.563393 8.393229 7.182861 5.996143 5.057016 30 C 7.788771 7.518690 6.295529 5.213405 4.275153 31 C 6.542605 6.387711 5.271273 4.128576 3.340326 32 H 6.103881 5.852037 4.766873 3.803772 3.115889 33 H 8.302401 7.884236 6.615699 5.697775 4.729279 34 H 9.565681 9.325277 8.067296 6.935350 5.947011 35 H 9.047238 9.129840 8.060343 6.738497 5.955289 36 H 7.076191 7.439048 6.622060 5.230396 4.772239 16 17 18 19 20 16 H 0.000000 17 H 2.490092 0.000000 18 H 4.302723 2.490402 0.000000 19 H 4.957129 4.298763 2.470264 0.000000 20 H 4.887941 5.878482 5.353306 3.522420 0.000000 21 H 7.053475 6.758544 4.905324 2.624061 3.546233 22 H 9.130276 8.866606 6.865001 4.571489 5.282448 23 H 9.666180 9.819637 8.134642 5.789893 5.749102 24 H 8.372987 9.048521 7.929875 5.713956 4.807098 25 H 4.907800 5.874526 5.472033 3.902256 3.030562 26 C 5.727139 7.236971 7.062136 5.307813 2.732655 27 C 6.760095 8.294663 8.008406 6.068452 3.011677 28 C 7.479565 9.271606 9.224822 7.396543 4.176011 29 C 7.305303 9.321492 9.595779 8.011697 4.928934 30 C 6.358730 8.396063 8.826530 7.457549 4.763118 31 C 5.501949 7.309820 7.551774 6.146787 3.787378 32 H 4.941828 6.703755 7.094555 5.954603 4.168015 33 H 6.518774 8.673339 9.346132 8.188585 5.672347 34 H 8.096028 10.220033 10.611515 9.073323 5.918548 35 H 8.377845 10.141668 10.010269 8.090542 4.777655 36 H 7.214471 8.511917 7.941016 5.810827 2.829718 21 22 23 24 25 21 H 0.000000 22 H 2.490950 0.000000 23 H 4.317259 2.458432 0.000000 24 H 5.054197 4.322072 2.502793 0.000000 25 H 4.843932 5.768848 5.298148 3.545599 0.000000 26 C 5.495949 6.344757 5.669268 3.667238 2.147557 27 C 5.683622 6.359459 5.654374 3.861406 3.426185 28 C 7.015518 7.643551 6.797424 4.914533 4.576384 29 C 8.017839 8.747257 7.800753 5.663974 4.809506 30 C 7.892101 8.743842 7.817482 5.535852 3.999747 31 C 6.737664 7.646501 6.844689 4.623421 2.609779 32 H 6.943636 7.927587 7.173973 4.960910 2.355680 33 H 8.838775 9.728966 8.754881 6.400140 4.670004 34 H 9.037481 9.733863 8.727998 6.596974 5.875806 35 H 7.404641 7.905375 7.074580 5.419596 5.534955 36 H 4.985695 5.533224 4.979982 3.601177 3.783242 26 27 28 29 30 26 C 0.000000 27 C 1.401109 0.000000 28 C 2.433990 1.397451 0.000000 29 C 2.818960 2.421845 1.395645 0.000000 30 C 2.436014 2.787593 2.413149 1.398149 0.000000 31 C 1.405264 2.409856 2.785211 2.420192 1.394475 32 H 2.160061 3.397806 3.872650 3.401979 2.149420 33 H 3.417003 3.875600 3.402235 2.161007 1.088041 34 H 3.906430 3.408454 2.158863 1.087470 2.160808 35 H 3.414580 2.154290 1.087572 2.156819 3.401225 36 H 2.153577 1.088007 2.156592 3.405907 3.875586 31 32 33 34 35 31 C 0.000000 32 H 1.087485 0.000000 33 H 2.151540 2.467856 0.000000 34 H 3.406537 4.299833 2.493518 0.000000 35 H 3.872758 4.960210 4.304934 2.488871 0.000000 36 H 3.396997 4.298687 4.963596 4.304874 2.477830 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562648 0.103122 0.548593 2 6 0 0.466103 1.619796 0.512796 3 6 0 1.041585 2.781985 1.013772 4 6 0 0.443100 3.988921 0.608255 5 6 0 -0.657151 4.007548 -0.260152 6 6 0 -1.212897 2.822433 -0.778047 7 6 0 -0.612783 1.636838 -0.368889 8 6 0 -0.609838 0.125526 -0.557509 9 6 0 -1.840614 -0.715940 -0.300355 10 6 0 -3.099672 -0.141881 -0.094914 11 6 0 -4.226781 -0.940285 0.137474 12 6 0 -4.105627 -2.326707 0.180786 13 6 0 -2.847840 -2.913508 -0.005994 14 6 0 -1.731071 -2.117676 -0.245782 15 1 0 -0.755915 -2.583812 -0.376563 16 1 0 -2.741161 -3.995148 0.038413 17 1 0 -4.977932 -2.950222 0.363288 18 1 0 -5.196341 -0.470538 0.288693 19 1 0 -3.205277 0.938182 -0.102946 20 1 0 -0.171854 -0.143865 -1.529465 21 1 0 -2.053273 2.861476 -1.466588 22 1 0 -1.087100 4.964982 -0.546476 23 1 0 0.846958 4.931835 0.970828 24 1 0 1.904424 2.775718 1.675734 25 1 0 0.141279 -0.294252 1.481122 26 6 0 1.864469 -0.596710 0.235676 27 6 0 2.736574 -0.112568 -0.748268 28 6 0 3.926306 -0.783218 -1.044304 29 6 0 4.261698 -1.953908 -0.362525 30 6 0 3.399213 -2.448958 0.620260 31 6 0 2.215408 -1.774448 0.917249 32 1 0 1.549244 -2.172460 1.679112 33 1 0 3.649042 -3.360370 1.159470 34 1 0 5.186160 -2.477600 -0.594274 35 1 0 4.591366 -0.388195 -1.808807 36 1 0 2.483400 0.802097 -1.280292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4013133 0.2905348 0.1801769 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1360.9414006305 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.27D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999888 -0.003127 0.001241 0.014559 Ang= -1.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.734396947 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001474989 -0.004151175 -0.002890664 2 6 0.001235267 0.001591347 0.004123894 3 6 -0.002193475 -0.000329740 0.000308139 4 6 0.001346792 0.000747895 -0.002111455 5 6 -0.001930420 -0.000485365 -0.001380914 6 6 0.002273682 0.000191289 0.001116651 7 6 -0.000370918 -0.000750197 0.002800164 8 6 -0.001651757 0.004071553 -0.002382088 9 6 0.001052695 -0.001186018 -0.000186344 10 6 -0.001043740 -0.001916709 -0.000993706 11 6 0.001198681 0.001416552 0.001663082 12 6 0.000544753 0.000951378 -0.001956792 13 6 -0.001228133 -0.001749336 0.000101042 14 6 0.001146552 0.001249174 0.001442874 15 1 -0.000930434 0.000317253 0.000614528 16 1 -0.000026164 0.000173026 0.000481088 17 1 0.000300820 0.000417972 0.000318338 18 1 0.000346655 0.000421887 -0.000272661 19 1 -0.000034726 0.000581283 0.000657737 20 1 -0.000839645 -0.001126116 -0.000695324 21 1 0.000032413 0.000188921 -0.000389686 22 1 0.000225239 0.000145044 -0.000462700 23 1 -0.000475310 -0.000209511 -0.000338863 24 1 -0.000393637 -0.000515335 0.000321059 25 1 0.001422705 0.001503841 -0.000916163 26 6 -0.000544032 -0.002705938 -0.001909152 27 6 0.000599571 0.001696676 0.000120311 28 6 -0.001080283 -0.000992567 0.001435199 29 6 0.000184016 -0.001441528 -0.001165623 30 6 0.000467382 0.001766265 -0.000262968 31 6 -0.001662370 0.000867062 0.001463105 32 1 0.000304059 -0.000530232 0.000792365 33 1 -0.000153388 0.000410567 0.000608325 34 1 -0.000031033 -0.000421892 0.000343516 35 1 -0.000070557 -0.000365540 -0.000100724 36 1 0.000503749 0.000168215 -0.000295587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151175 RMS 0.001295705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002751822 RMS 0.000690187 Search for a local minimum. Step number 20 out of a maximum of 216 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 19 20 DE= -9.30D-04 DEPred=-9.34D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 2.0182D+00 1.5241D+00 Trust test= 9.95D-01 RLast= 5.08D-01 DXMaxT set to 1.52D+00 ITU= 1 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00141 0.00932 0.01491 0.01658 Eigenvalues --- 0.01812 0.02009 0.02068 0.02606 0.02760 Eigenvalues --- 0.02768 0.02785 0.02817 0.02823 0.02828 Eigenvalues --- 0.02839 0.02849 0.02853 0.02858 0.02861 Eigenvalues --- 0.02861 0.02863 0.02865 0.02868 0.02870 Eigenvalues --- 0.02880 0.02892 0.02911 0.03073 0.03715 Eigenvalues --- 0.03964 0.05150 0.05547 0.07073 0.07311 Eigenvalues --- 0.10770 0.12042 0.15011 0.15617 0.15870 Eigenvalues --- 0.15965 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16018 0.16088 Eigenvalues --- 0.16131 0.20502 0.21551 0.21906 0.21999 Eigenvalues --- 0.22002 0.22007 0.22054 0.22104 0.22856 Eigenvalues --- 0.23510 0.23685 0.24717 0.28673 0.29284 Eigenvalues --- 0.30542 0.31476 0.32035 0.32640 0.32856 Eigenvalues --- 0.33233 0.33241 0.33246 0.33249 0.33259 Eigenvalues --- 0.33262 0.33277 0.33393 0.33428 0.33438 Eigenvalues --- 0.33619 0.33717 0.35152 0.36572 0.41459 Eigenvalues --- 0.46785 0.50406 0.50482 0.50623 0.50839 Eigenvalues --- 0.51003 0.52449 0.54259 0.56013 0.56510 Eigenvalues --- 0.56567 0.56634 0.56717 0.56819 0.57531 Eigenvalues --- 0.57689 0.66414 Eigenvalue 1 is 9.59D-05 Eigenvector: D19 D18 D17 D16 D21 1 0.39201 0.39061 0.39004 0.38864 0.37503 D20 D89 D87 D65 D56 1 0.37364 0.09064 0.08973 0.07578 -0.07367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 RFO step: Lambda=-1.28880945D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.78921 -1.35648 0.56727 Iteration 1 RMS(Cart)= 0.11496916 RMS(Int)= 0.00378479 Iteration 2 RMS(Cart)= 0.00646340 RMS(Int)= 0.00008044 Iteration 3 RMS(Cart)= 0.00001941 RMS(Int)= 0.00007985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87270 0.00259 0.00827 -0.00263 0.00557 2.87826 R2 3.04632 0.00088 -0.00952 0.01319 0.00369 3.05001 R3 2.07446 -0.00056 -0.00128 0.00066 -0.00062 2.07384 R4 2.85494 -0.00228 -0.00644 0.00261 -0.00383 2.85111 R5 2.62722 -0.00229 0.00868 -0.00588 0.00277 2.62999 R6 2.63321 -0.00002 -0.00239 0.00030 -0.00212 2.63108 R7 2.65863 -0.00240 -0.00770 0.00306 -0.00465 2.65397 R8 2.05514 -0.00051 -0.00053 -0.00043 -0.00096 2.05418 R9 2.64901 0.00001 0.01040 -0.00609 0.00433 2.65334 R10 2.05594 -0.00057 0.00104 -0.00172 -0.00068 2.05525 R11 2.66013 -0.00275 -0.00731 0.00245 -0.00483 2.65530 R12 2.05583 -0.00052 0.00105 -0.00163 -0.00058 2.05525 R13 2.62746 -0.00150 0.00914 -0.00588 0.00326 2.63072 R14 2.05437 -0.00013 0.00098 -0.00111 -0.00013 2.05424 R15 2.87813 0.00142 0.00365 -0.00151 0.00220 2.88033 R16 2.85905 -0.00206 -0.00052 -0.00367 -0.00420 2.85486 R17 2.07793 -0.00055 -0.00078 -0.00064 -0.00142 2.07651 R18 2.64358 -0.00048 0.00715 -0.00586 0.00128 2.64485 R19 2.65897 -0.00196 -0.00442 0.00351 -0.00094 2.65803 R20 2.64685 -0.00221 -0.00080 0.00058 -0.00020 2.64665 R21 2.05081 0.00062 -0.00008 0.00092 0.00084 2.05165 R22 2.63121 0.00099 0.00474 -0.00317 0.00160 2.63282 R23 2.05588 -0.00060 0.00132 -0.00207 -0.00075 2.05513 R24 2.64646 -0.00179 -0.00040 0.00050 0.00010 2.64656 R25 2.05537 -0.00060 0.00116 -0.00192 -0.00076 2.05462 R26 2.63074 0.00031 0.00500 -0.00407 0.00092 2.63166 R27 2.05563 -0.00047 0.00106 -0.00154 -0.00049 2.05515 R28 2.05739 -0.00053 0.00022 -0.00113 -0.00091 2.05648 R29 2.64771 0.00062 0.00312 -0.00325 -0.00011 2.64760 R30 2.65556 -0.00240 -0.00128 0.00152 0.00026 2.65582 R31 2.64080 -0.00210 -0.00250 0.00335 0.00086 2.64166 R32 2.05603 -0.00042 0.00131 -0.00241 -0.00109 2.05494 R33 2.63739 0.00033 0.00514 -0.00533 -0.00020 2.63719 R34 2.05521 -0.00038 0.00084 -0.00117 -0.00033 2.05488 R35 2.64212 -0.00178 -0.00220 0.00271 0.00049 2.64260 R36 2.05502 -0.00052 0.00062 -0.00126 -0.00064 2.05438 R37 2.63518 0.00059 0.00580 -0.00520 0.00060 2.63577 R38 2.05610 -0.00069 0.00122 -0.00210 -0.00089 2.05521 R39 2.05505 0.00021 -0.00041 0.00033 -0.00008 2.05497 A1 1.49451 -0.00039 0.00069 -0.00239 -0.00187 1.49263 A2 1.93562 0.00061 -0.00049 0.00212 0.00162 1.93724 A3 2.10832 0.00023 -0.00267 0.00485 0.00208 2.11041 A4 1.88465 0.00132 0.01578 -0.01401 0.00190 1.88655 A5 2.08410 -0.00085 0.01993 -0.01394 0.00605 2.09014 A6 1.91668 -0.00065 -0.02402 0.01650 -0.00772 1.90895 A7 2.49685 0.00035 0.00438 -0.00327 0.00129 2.49813 A8 1.64715 -0.00004 -0.00400 0.00395 -0.00028 1.64687 A9 2.13919 -0.00031 -0.00041 -0.00071 -0.00103 2.13816 A10 2.02327 0.00010 -0.00038 0.00060 0.00016 2.02343 A11 2.14472 0.00022 0.00307 -0.00382 -0.00073 2.14399 A12 2.11519 -0.00032 -0.00270 0.00323 0.00055 2.11574 A13 2.12216 0.00027 0.00095 -0.00026 0.00068 2.12284 A14 2.08236 0.00005 0.00454 -0.00184 0.00272 2.08508 A15 2.07864 -0.00032 -0.00548 0.00209 -0.00338 2.07526 A16 2.12539 -0.00014 0.00039 -0.00079 -0.00039 2.12500 A17 2.07709 -0.00000 -0.00532 0.00295 -0.00239 2.07470 A18 2.08068 0.00015 0.00490 -0.00213 0.00275 2.08343 A19 2.02553 -0.00006 -0.00037 0.00028 -0.00009 2.02544 A20 2.10362 0.00042 0.00299 0.00074 0.00370 2.10732 A21 2.15395 -0.00036 -0.00248 -0.00108 -0.00358 2.15037 A22 2.13036 0.00014 -0.00039 0.00088 0.00041 2.13077 A23 1.63557 0.00022 -0.00041 0.00175 0.00106 1.63663 A24 2.51586 -0.00036 -0.00005 -0.00207 -0.00212 2.51374 A25 1.50096 0.00015 0.00063 -0.00125 -0.00085 1.50011 A26 2.05706 -0.00077 0.01249 -0.00768 0.00472 2.06178 A27 1.88956 0.00101 0.00808 -0.00794 0.00017 1.88973 A28 2.12854 -0.00012 0.01109 -0.00594 0.00522 2.13376 A29 1.93194 0.00032 -0.01480 0.00942 -0.00519 1.92675 A30 1.91560 -0.00033 -0.01367 0.00990 -0.00363 1.91197 A31 2.12809 0.00071 -0.00122 0.00319 0.00209 2.13018 A32 2.09131 -0.00173 -0.00154 -0.00277 -0.00419 2.08712 A33 2.06369 0.00102 0.00241 -0.00043 0.00200 2.06569 A34 2.11146 -0.00073 -0.00047 -0.00140 -0.00189 2.10956 A35 2.08851 -0.00010 -0.00315 0.00143 -0.00172 2.08679 A36 2.08314 0.00083 0.00373 -0.00007 0.00366 2.08680 A37 2.09755 0.00026 -0.00151 0.00203 0.00055 2.09809 A38 2.08758 -0.00018 0.00265 -0.00290 -0.00027 2.08732 A39 2.09805 -0.00007 -0.00113 0.00087 -0.00027 2.09777 A40 2.08428 0.00009 0.00033 0.00006 0.00040 2.08468 A41 2.10162 -0.00007 -0.00068 0.00088 0.00019 2.10181 A42 2.09726 -0.00002 0.00034 -0.00090 -0.00058 2.09669 A43 2.09893 -0.00039 0.00171 -0.00223 -0.00056 2.09837 A44 2.09356 0.00032 0.00057 0.00021 0.00079 2.09435 A45 2.09069 0.00007 -0.00227 0.00202 -0.00023 2.09046 A46 2.11032 -0.00024 -0.00249 0.00198 -0.00045 2.10987 A47 2.08472 -0.00022 -0.00297 0.00135 -0.00145 2.08327 A48 2.08801 0.00046 0.00530 -0.00349 0.00197 2.08997 A49 2.11969 -0.00082 -0.02384 0.01787 -0.00619 2.11350 A50 2.09782 0.00058 0.02117 -0.01510 0.00586 2.10368 A51 2.06549 0.00025 0.00383 -0.00331 0.00041 2.06589 A52 2.10931 -0.00016 -0.00231 0.00244 0.00019 2.10950 A53 2.08180 0.00039 0.00242 -0.00130 0.00110 2.08289 A54 2.09205 -0.00023 -0.00019 -0.00110 -0.00131 2.09074 A55 2.09863 -0.00001 0.00013 -0.00060 -0.00047 2.09816 A56 2.08888 -0.00006 -0.00047 0.00020 -0.00030 2.08858 A57 2.09568 0.00007 0.00035 0.00041 0.00074 2.09642 A58 2.08534 0.00014 0.00154 -0.00126 0.00028 2.08562 A59 2.09918 -0.00005 -0.00050 0.00111 0.00063 2.09981 A60 2.09867 -0.00009 -0.00108 0.00014 -0.00091 2.09776 A61 2.09684 -0.00017 -0.00084 0.00107 0.00022 2.09707 A62 2.09821 -0.00022 -0.00111 -0.00065 -0.00177 2.09645 A63 2.08812 0.00038 0.00194 -0.00042 0.00152 2.08964 A64 2.11075 -0.00004 -0.00239 0.00167 -0.00062 2.11012 A65 2.08696 -0.00071 0.00137 -0.00269 -0.00126 2.08569 A66 2.08542 0.00075 0.00106 0.00085 0.00195 2.08737 D1 -3.06781 0.00032 0.02352 -0.00451 0.01909 -3.04871 D2 0.07134 0.00044 0.02747 -0.01480 0.01270 0.08404 D3 1.33754 -0.00097 0.00634 0.01131 0.01770 1.35523 D4 -1.80650 -0.00085 0.01028 0.00102 0.01130 -1.79520 D5 -0.94103 -0.00088 0.04707 -0.02141 0.02570 -0.91532 D6 2.19812 -0.00076 0.05102 -0.03170 0.01930 2.21742 D7 -0.06523 -0.00037 -0.02505 0.01350 -0.01149 -0.07672 D8 -2.23422 -0.00011 -0.04173 0.02327 -0.01840 -2.25262 D9 1.86304 0.00006 -0.03994 0.02265 -0.01723 1.84581 D10 1.86462 0.00020 -0.02461 0.01441 -0.01031 1.85431 D11 -0.30437 0.00047 -0.04129 0.02418 -0.01722 -0.32159 D12 -2.49029 0.00063 -0.03950 0.02356 -0.01605 -2.50634 D13 -2.21407 -0.00017 -0.02762 0.01313 -0.01446 -2.22853 D14 1.90012 0.00010 -0.04430 0.02290 -0.02137 1.87875 D15 -0.28579 0.00027 -0.04251 0.02227 -0.02021 -0.30600 D16 -0.63743 0.00059 0.24160 -0.11033 0.13137 -0.50606 D17 2.52550 0.00056 0.20618 -0.08010 0.12624 2.65175 D18 1.16971 -0.00041 0.25542 -0.12054 0.13487 1.30458 D19 -1.95054 -0.00045 0.22000 -0.09031 0.12974 -1.82080 D20 -2.92414 0.00014 0.27212 -0.13661 0.13533 -2.78882 D21 0.23879 0.00011 0.23671 -0.10639 0.13020 0.36899 D22 -3.11254 0.00028 0.01169 -0.01285 -0.00125 -3.11379 D23 0.03386 -0.00005 0.01526 -0.01433 0.00089 0.03475 D24 0.03194 0.00013 0.00705 -0.00067 0.00631 0.03826 D25 -3.10484 -0.00019 0.01061 -0.00216 0.00845 -3.09638 D26 3.11019 -0.00036 -0.01082 0.00658 -0.00422 3.10597 D27 -0.07546 -0.00045 -0.02877 0.01530 -0.01346 -0.08892 D28 -0.03315 -0.00027 -0.00811 -0.00076 -0.00877 -0.04192 D29 3.06439 -0.00036 -0.02606 0.00796 -0.01801 3.04638 D30 -0.01173 0.00005 -0.00074 0.00049 -0.00026 -0.01198 D31 3.13750 -0.00017 -0.00401 0.00134 -0.00268 3.13481 D32 3.12514 0.00038 -0.00427 0.00192 -0.00236 3.12278 D33 -0.00882 0.00015 -0.00755 0.00278 -0.00479 -0.01361 D34 -0.00821 -0.00014 -0.00479 0.00107 -0.00368 -0.01189 D35 -3.14155 -0.00002 0.00170 -0.00228 -0.00060 3.14103 D36 3.12577 0.00008 -0.00146 0.00020 -0.00124 3.12452 D37 -0.00758 0.00020 0.00503 -0.00315 0.00184 -0.00574 D38 0.00846 0.00002 0.00394 -0.00239 0.00155 0.01001 D39 -3.11909 0.00023 -0.00393 0.00179 -0.00220 -3.12129 D40 -3.14140 -0.00011 -0.00256 0.00099 -0.00157 3.14022 D41 0.01424 0.00011 -0.01043 0.00518 -0.00532 0.00892 D42 0.01147 0.00018 0.00232 0.00224 0.00449 0.01596 D43 -3.05503 0.00030 0.03293 -0.01286 0.02000 -3.03503 D44 3.13857 -0.00004 0.01052 -0.00206 0.00841 -3.13621 D45 0.07208 0.00008 0.04114 -0.01716 0.02392 0.09599 D46 0.07112 0.00047 0.02750 -0.01481 0.01275 0.08387 D47 2.17536 -0.00040 0.04606 -0.02668 0.01943 2.19479 D48 -1.81424 -0.00068 0.01944 -0.00630 0.01314 -1.80111 D49 -3.13424 0.00037 0.00150 -0.00196 -0.00039 -3.13463 D50 -1.02999 -0.00050 0.02007 -0.01384 0.00628 -1.02371 D51 1.26359 -0.00078 -0.00656 0.00654 -0.00001 1.26357 D52 2.00021 -0.00081 -0.07553 -0.06286 -0.13835 1.86186 D53 -1.12676 -0.00108 -0.06985 -0.06154 -0.13143 -1.25818 D54 0.19043 -0.00034 -0.09342 -0.05110 -0.14453 0.04590 D55 -2.93654 -0.00061 -0.08775 -0.04978 -0.13760 -3.07414 D56 -2.10993 -0.00033 -0.06646 -0.07120 -0.13758 -2.24751 D57 1.04629 -0.00060 -0.06078 -0.06988 -0.13066 0.91563 D58 3.13814 0.00004 0.00809 0.00244 0.01063 -3.13442 D59 -0.01687 0.00008 0.01472 0.00012 0.01490 -0.00196 D60 -0.01786 0.00029 0.00265 0.00112 0.00373 -0.01413 D61 3.11032 0.00033 0.00929 -0.00120 0.00801 3.11833 D62 3.13767 0.00010 -0.00930 -0.00087 -0.01013 3.12754 D63 0.01405 -0.00038 -0.02453 0.00945 -0.01509 -0.00103 D64 0.01017 -0.00017 -0.00385 0.00037 -0.00346 0.00671 D65 -3.11345 -0.00065 -0.01909 0.01070 -0.00842 -3.12187 D66 0.01136 -0.00018 0.00009 -0.00169 -0.00158 0.00978 D67 -3.13539 -0.00010 0.00389 -0.00213 0.00177 -3.13362 D68 -3.11686 -0.00021 -0.00643 0.00061 -0.00582 -3.12268 D69 0.01957 -0.00013 -0.00262 0.00017 -0.00246 0.01710 D70 0.00323 -0.00006 -0.00175 0.00081 -0.00096 0.00227 D71 3.13909 0.00011 -0.00653 0.00752 0.00098 3.14006 D72 -3.13317 -0.00014 -0.00559 0.00126 -0.00433 -3.13750 D73 0.00269 0.00003 -0.01037 0.00797 -0.00240 0.00029 D74 -0.01085 0.00018 0.00057 0.00066 0.00121 -0.00964 D75 3.12834 0.00029 0.00390 0.00113 0.00502 3.13336 D76 3.13646 0.00000 0.00533 -0.00604 -0.00072 3.13575 D77 -0.00753 0.00011 0.00866 -0.00557 0.00309 -0.00444 D78 0.00408 -0.00006 0.00227 -0.00124 0.00104 0.00512 D79 3.12766 0.00041 0.01754 -0.01154 0.00598 3.13364 D80 -3.13511 -0.00017 -0.00107 -0.00171 -0.00276 -3.13788 D81 -0.01153 0.00030 0.01421 -0.01201 0.00218 -0.00935 D82 -3.12137 0.00011 -0.01856 0.01696 -0.00130 -3.12267 D83 0.02876 0.00013 -0.01123 0.01280 0.00181 0.03057 D84 -0.00074 0.00015 0.01667 -0.01287 0.00379 0.00305 D85 -3.13379 0.00017 0.02400 -0.01703 0.00690 -3.12689 D86 3.11697 0.00000 0.02130 -0.01841 0.00327 3.12025 D87 -0.01202 -0.00036 -0.00547 -0.00214 -0.00735 -0.01937 D88 -0.00393 -0.00002 -0.01220 0.01062 -0.00164 -0.00557 D89 -3.13293 -0.00038 -0.03898 0.02689 -0.01226 3.13800 D90 0.00363 -0.00016 -0.01070 0.00636 -0.00426 -0.00064 D91 -3.13711 -0.00004 0.00002 0.00231 0.00232 -3.13479 D92 3.13663 -0.00019 -0.01805 0.01054 -0.00738 3.12925 D93 -0.00411 -0.00007 -0.00733 0.00650 -0.00079 -0.00490 D94 -0.00185 0.00004 -0.00018 0.00270 0.00249 0.00063 D95 3.13884 0.00018 0.00174 0.00394 0.00565 -3.13869 D96 3.13888 -0.00008 -0.01090 0.00676 -0.00413 3.13475 D97 -0.00361 0.00006 -0.00898 0.00800 -0.00096 -0.00458 D98 -0.00277 0.00009 0.00462 -0.00492 -0.00035 -0.00313 D99 -3.14113 0.00014 0.01075 -0.00597 0.00478 -3.13635 D100 3.13972 -0.00005 0.00267 -0.00616 -0.00351 3.13620 D101 0.00136 -0.00000 0.00881 -0.00721 0.00162 0.00298 D102 0.00573 -0.00010 0.00171 -0.00183 -0.00005 0.00567 D103 3.13473 0.00026 0.02858 -0.01810 0.01056 -3.13789 D104 -3.13908 -0.00015 -0.00438 -0.00079 -0.00517 3.13893 D105 -0.01007 0.00020 0.02248 -0.01706 0.00544 -0.00464 Item Value Threshold Converged? Maximum Force 0.002752 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.482134 0.001800 NO RMS Displacement 0.116121 0.001200 NO Predicted change in Energy=-3.456057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029334 -0.006998 0.137060 2 6 0 0.089145 0.005163 1.655508 3 6 0 1.001045 0.122902 2.700253 4 6 0 0.468691 0.014437 3.995335 5 6 0 -0.903940 -0.185626 4.212857 6 6 0 -1.816333 -0.273410 3.147868 7 6 0 -1.276327 -0.162788 1.869531 8 6 0 -1.622537 -0.066886 0.388267 9 6 0 -2.416408 -1.136107 -0.325052 10 6 0 -2.927580 -2.253265 0.345417 11 6 0 -3.653161 -3.234202 -0.342201 12 6 0 -3.866940 -3.115568 -1.713808 13 6 0 -3.348036 -2.009394 -2.398293 14 6 0 -2.634427 -1.030990 -1.710643 15 1 0 -2.228311 -0.178491 -2.251553 16 1 0 -3.502949 -1.911667 -3.470296 17 1 0 -4.428495 -3.875748 -2.251309 18 1 0 -4.047324 -4.090084 0.200768 19 1 0 -2.752121 -2.365149 1.410973 20 1 0 -2.045173 0.920701 0.156963 21 1 0 -2.878306 -0.409759 3.335797 22 1 0 -1.267774 -0.263784 5.234801 23 1 0 1.131317 0.091415 4.854324 24 1 0 2.062297 0.295052 2.539853 25 1 0 0.287382 -0.973854 -0.274319 26 6 0 0.556162 1.106992 -0.695119 27 6 0 0.674031 2.406391 -0.184615 28 6 0 1.196491 3.439878 -0.967612 29 6 0 1.610862 3.188823 -2.276350 30 6 0 1.498654 1.896276 -2.798147 31 6 0 0.979717 0.866538 -2.013427 32 1 0 0.899725 -0.135936 -2.427161 33 1 0 1.823024 1.688273 -3.815168 34 1 0 2.019897 3.990823 -2.885731 35 1 0 1.285107 4.439790 -0.549577 36 1 0 0.363960 2.607232 0.838134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523111 0.000000 3 C 2.765595 1.391732 0.000000 4 C 3.890344 2.370429 1.404422 0.000000 5 C 4.172405 2.750028 2.451964 1.404086 0.000000 6 C 3.511311 2.436306 2.880111 2.454057 1.405123 7 C 2.140261 1.392310 2.440930 2.756001 2.372840 8 C 1.613998 2.130949 3.502068 4.170227 3.893324 9 C 2.680776 3.391594 4.734613 5.321024 4.876843 10 C 3.672732 3.989670 5.159992 5.477138 4.829839 11 C 4.876132 5.337526 6.495253 6.808638 6.131933 12 C 5.274101 6.061506 7.325906 7.822336 7.244949 13 C 4.631565 5.683833 7.032522 7.716333 7.280594 14 C 3.353964 4.452238 5.831306 6.578788 6.228730 15 H 3.251213 4.546367 5.919456 6.806957 6.598683 16 H 5.357872 6.546086 7.905765 8.672915 8.292462 17 H 6.326465 7.122763 8.365828 8.839487 8.235590 18 H 5.728865 5.999807 7.034394 7.186114 6.420477 19 H 3.820642 3.708230 4.683897 4.766025 4.002081 20 H 2.219151 2.763902 4.047746 4.676957 4.356219 21 H 4.302415 3.435301 3.966989 3.437633 2.172002 22 H 5.252298 3.837304 3.423595 2.151510 1.087591 23 H 4.858948 3.365411 2.158236 1.087594 2.151860 24 H 3.199932 2.181612 1.087023 2.176408 3.439266 25 H 1.097429 2.173017 3.249656 4.386290 4.709066 26 C 1.508742 2.637723 3.562992 4.816813 5.281193 27 C 2.534293 3.081240 3.693742 4.820331 5.342875 28 C 3.821505 4.461417 4.949118 6.074058 6.662833 29 C 4.327593 5.283069 5.876932 7.121468 7.734400 30 C 3.817413 5.039649 5.798696 7.124152 7.698114 31 C 2.530976 3.872488 4.772026 6.090357 6.589524 32 H 2.730386 4.164749 5.134943 6.438700 6.880808 33 H 4.682444 5.980593 6.751056 8.101846 8.683146 34 H 5.414719 6.343196 6.870378 8.097342 8.739651 35 H 4.687553 5.094962 5.410879 6.395820 6.990506 36 H 2.735029 2.741238 3.169426 4.086743 4.560305 6 7 8 9 10 6 C 0.000000 7 C 1.392117 0.000000 8 C 2.774095 1.524205 0.000000 9 C 3.628431 2.657693 1.510725 0.000000 10 C 3.606720 3.069146 2.546611 1.399596 0.000000 11 C 4.931613 4.469305 3.832612 2.435540 1.400545 12 C 5.993225 5.317001 4.330188 2.819743 2.422059 13 C 6.009963 5.090801 3.809935 2.434931 2.786432 14 C 4.984810 3.926303 2.521674 1.406572 2.409829 15 H 5.415947 4.229640 2.710732 2.159587 3.396751 16 H 7.023436 6.044020 4.672010 3.416815 3.873939 17 H 6.996523 6.379934 5.417397 3.906993 3.410012 18 H 5.313165 5.087912 4.701156 3.415019 2.156074 19 H 2.875391 2.690472 2.757517 2.153377 1.085686 20 H 3.228588 2.167478 1.098841 2.144904 3.299730 21 H 1.087057 2.185695 3.222180 3.760684 3.513305 22 H 2.157846 3.366796 4.863488 5.743891 5.533450 23 H 3.425453 3.843222 5.249232 6.396804 6.504031 24 H 3.966938 3.435892 4.282327 5.505878 6.017336 25 H 4.077695 2.774726 2.215717 2.709129 3.515244 26 C 4.722584 3.398204 2.701564 3.742274 4.950808 27 C 4.948606 3.824147 3.423378 4.703172 5.913115 28 C 6.308946 5.209934 4.699226 5.865625 7.151495 29 C 7.290739 6.062796 5.306100 6.223463 7.555623 30 C 7.145052 5.807537 4.873303 5.535274 6.833172 31 C 5.979660 4.607234 3.662122 4.288923 5.528497 32 H 6.202969 4.816377 3.780637 4.051659 5.178661 33 H 8.097962 6.734108 5.711510 6.175015 7.444087 34 H 8.324942 7.122506 6.360141 7.247295 8.596888 35 H 6.745687 5.796271 5.444638 6.696436 7.958941 36 H 4.287966 3.380434 3.361467 4.805834 5.890793 11 12 13 14 15 11 C 0.000000 12 C 1.393226 0.000000 13 C 2.412628 1.400501 0.000000 14 C 2.786503 2.421687 1.392615 0.000000 15 H 3.874686 3.405980 2.151168 1.088241 0.000000 16 H 3.399506 2.160352 1.087538 2.150884 2.472638 17 H 2.158104 1.087256 2.161544 3.406413 4.302385 18 H 1.087526 2.155880 3.401970 3.873994 4.962182 19 H 2.154240 3.401501 3.871975 3.396810 4.297668 20 H 4.483081 4.807296 4.100274 2.764828 2.653811 21 H 4.701654 5.813545 5.971538 5.090379 5.629783 22 H 6.753993 7.948050 8.101776 7.120080 7.548206 23 H 7.807358 8.854810 8.779434 7.651105 7.864696 24 H 7.309469 8.054924 7.679027 6.471809 6.449119 25 H 4.543310 4.890548 4.335882 3.256264 3.297084 26 C 6.057138 6.199320 5.277824 3.972671 3.439221 27 C 7.110958 7.311011 6.369973 5.009016 4.401981 28 C 8.273670 8.316791 7.238380 5.934365 5.144936 29 C 8.526789 8.370670 7.185193 6.012431 5.106728 30 C 7.674287 7.421858 6.237351 5.180146 4.300430 31 C 6.408793 6.279890 5.210427 4.093205 3.382341 32 H 5.888556 5.666408 4.642645 3.715474 3.133251 33 H 8.141306 7.737460 6.513074 5.629590 4.726840 34 H 9.531743 9.302099 8.065662 6.947098 5.986036 35 H 9.127961 9.218594 8.153266 6.829367 6.047260 36 H 7.186989 7.560646 6.750305 5.359407 4.901662 16 17 18 19 20 16 H 0.000000 17 H 2.490016 0.000000 18 H 4.303320 2.490765 0.000000 19 H 4.959454 4.301680 2.473368 0.000000 20 H 4.827467 5.872472 5.396156 3.587357 0.000000 21 H 6.997771 6.755140 4.973912 2.746710 3.545309 22 H 9.137300 8.892597 6.907095 4.608761 5.271792 23 H 9.735916 9.855958 8.121505 5.742165 5.730881 24 H 8.483128 9.081915 7.875798 5.615127 4.789667 25 H 5.045827 5.879538 5.359690 3.743593 3.035812 26 C 5.769774 7.217772 7.000307 5.237951 2.743664 27 C 6.847517 8.352979 8.040143 6.087037 3.117374 28 C 7.548987 9.317013 9.250029 7.412661 4.256678 29 C 7.320627 9.294226 9.546396 7.967345 4.942872 30 C 6.322045 8.291345 8.694129 7.344762 4.716263 31 C 5.471306 7.196848 7.398777 6.008072 3.723370 32 H 4.860545 6.512069 6.856719 5.747751 4.057907 33 H 6.437740 8.513840 9.163959 8.042060 5.597316 34 H 8.104501 10.191526 10.565922 9.035054 5.933669 35 H 8.473317 10.231780 10.087448 8.151697 4.896320 36 H 7.344114 8.633731 8.044856 5.895989 3.018659 21 22 23 24 25 21 H 0.000000 22 H 2.494261 0.000000 23 H 4.316732 2.454907 0.000000 24 H 5.053695 4.320233 2.502992 0.000000 25 H 4.834533 5.768285 5.305658 3.560900 0.000000 26 C 5.508574 6.353718 5.670849 3.659609 2.139914 27 C 5.739608 6.345906 5.564093 3.715880 3.403468 28 C 7.067036 7.632801 6.716501 4.789766 4.559403 29 C 8.037326 8.753539 7.789121 5.636800 4.804956 30 C 7.880409 8.766256 7.871008 5.601416 4.009306 31 C 6.717697 7.672395 6.913017 4.714969 2.625046 32 H 6.896389 7.963672 7.288714 5.119429 2.389937 33 H 8.811387 9.760405 8.842427 6.510347 4.688574 34 H 9.058969 9.739277 8.712256 6.564868 5.871039 35 H 7.479857 7.880346 6.937879 5.227567 5.511693 36 H 5.084569 5.498725 4.800828 3.335622 3.750679 26 27 28 29 30 26 C 0.000000 27 C 1.401052 0.000000 28 C 2.434467 1.397907 0.000000 29 C 2.818990 2.421818 1.395538 0.000000 30 C 2.435977 2.787609 2.413476 1.398406 0.000000 31 C 1.405400 2.410215 2.786179 2.420843 1.394791 32 H 2.159369 3.397554 3.873603 3.403305 2.150868 33 H 3.417240 3.875150 3.401359 2.159775 1.087572 34 H 3.906121 3.408490 2.158870 1.087133 2.160206 35 H 3.414687 2.154373 1.087396 2.157030 3.401637 36 H 2.153725 1.087428 2.155719 3.404853 3.874988 31 32 33 34 35 31 C 0.000000 32 H 1.087442 0.000000 33 H 2.152368 2.471190 0.000000 34 H 3.406471 4.300606 2.490854 0.000000 35 H 3.873532 4.960959 4.303985 2.489799 0.000000 36 H 3.397141 4.298159 4.962517 4.303908 2.476393 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560748 0.101940 0.551132 2 6 0 0.508586 1.622937 0.490187 3 6 0 1.128079 2.777909 0.958360 4 6 0 0.558450 3.992272 0.542129 5 6 0 -0.559146 4.028556 -0.307059 6 6 0 -1.155733 2.853576 -0.794785 7 6 0 -0.580825 1.656821 -0.376162 8 6 0 -0.613558 0.143537 -0.555333 9 6 0 -1.860051 -0.671574 -0.302078 10 6 0 -3.074615 -0.078102 0.060540 11 6 0 -4.213151 -0.858468 0.297797 12 6 0 -4.147936 -2.245704 0.186436 13 6 0 -2.934498 -2.852116 -0.161753 14 6 0 -1.806096 -2.073286 -0.405696 15 1 0 -0.865349 -2.553104 -0.668446 16 1 0 -2.871500 -3.934730 -0.243703 17 1 0 -5.029299 -2.854946 0.371235 18 1 0 -5.148189 -0.375067 0.571185 19 1 0 -3.132803 1.000733 0.167523 20 1 0 -0.182110 -0.136516 -1.526350 21 1 0 -2.009110 2.901197 -1.466480 22 1 0 -0.964231 4.994152 -0.600970 23 1 0 0.993074 4.930471 0.879391 24 1 0 2.003862 2.757644 1.601952 25 1 0 0.131026 -0.268912 1.490366 26 6 0 1.839994 -0.642215 0.257764 27 6 0 2.799485 -0.115126 -0.616593 28 6 0 3.972906 -0.819061 -0.902426 29 6 0 4.205659 -2.063857 -0.316051 30 6 0 3.256051 -2.601377 0.558510 31 6 0 2.087587 -1.895259 0.844047 32 1 0 1.356835 -2.320196 1.528122 33 1 0 3.429370 -3.568458 1.024910 34 1 0 5.118919 -2.611402 -0.535161 35 1 0 4.707426 -0.388749 -1.578993 36 1 0 2.630467 0.859463 -1.068375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3995524 0.2929320 0.1795311 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1360.8812270930 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.21D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999916 -0.002264 0.001627 0.012691 Ang= -1.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.734868206 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002572509 -0.004578204 -0.001249812 2 6 0.002004711 0.001460412 0.002629953 3 6 -0.002252661 -0.000557782 -0.001305733 4 6 -0.000577156 0.000335202 -0.000573195 5 6 0.000261106 -0.000221804 -0.000807342 6 6 0.001593314 -0.000005815 -0.001022402 7 6 -0.001013646 -0.000467737 0.002581187 8 6 -0.002082883 0.003833227 -0.001205838 9 6 0.000981597 -0.001319858 -0.000197789 10 6 -0.000686010 -0.001580556 -0.001450864 11 6 0.001175816 0.001591093 0.001345590 12 6 0.000687460 0.001394991 -0.001436817 13 6 -0.000888159 -0.001586306 0.000432490 14 6 0.000494856 0.000453179 0.001362815 15 1 -0.000641092 0.000288901 0.000360380 16 1 -0.000021032 0.000044917 0.000312670 17 1 0.000117854 0.000215818 0.000267720 18 1 0.000204062 0.000202769 -0.000179590 19 1 -0.000106391 0.000408808 0.000519206 20 1 -0.000371036 -0.000720038 -0.000840029 21 1 0.000002730 0.000335067 -0.000205803 22 1 0.000005717 0.000007748 -0.000336002 23 1 -0.000119305 -0.000071334 -0.000299046 24 1 -0.000003409 -0.000692057 0.000268613 25 1 0.000639067 0.000630986 -0.000354582 26 6 -0.000954171 -0.000419641 -0.000752248 27 6 0.000717650 0.002376889 -0.000890812 28 6 -0.000632741 -0.001344602 0.001359745 29 6 -0.000314116 -0.001409607 -0.000947605 30 6 0.000355544 0.001396293 0.000384766 31 6 -0.001022220 0.000675521 0.001661034 32 1 0.000033268 -0.000485534 0.000430646 33 1 -0.000121656 0.000151547 0.000336095 34 1 -0.000031181 -0.000198030 0.000201833 35 1 -0.000122271 -0.000193295 -0.000139156 36 1 0.000113875 0.000048830 -0.000260076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004578204 RMS 0.001114851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002776067 RMS 0.000596895 Search for a local minimum. Step number 21 out of a maximum of 216 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 20 21 DE= -4.71D-04 DEPred=-3.46D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 2.5632D+00 1.4232D+00 Trust test= 1.36D+00 RLast= 4.74D-01 DXMaxT set to 1.52D+00 ITU= 1 1 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00006 0.00132 0.01009 0.01161 0.01657 Eigenvalues --- 0.01838 0.02058 0.02078 0.02607 0.02761 Eigenvalues --- 0.02768 0.02783 0.02821 0.02827 0.02837 Eigenvalues --- 0.02840 0.02850 0.02856 0.02858 0.02861 Eigenvalues --- 0.02863 0.02863 0.02865 0.02868 0.02875 Eigenvalues --- 0.02880 0.02892 0.02906 0.03065 0.03704 Eigenvalues --- 0.03976 0.05121 0.05399 0.07277 0.07546 Eigenvalues --- 0.10759 0.12263 0.14908 0.15584 0.15925 Eigenvalues --- 0.15965 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16006 0.16018 0.16069 Eigenvalues --- 0.16130 0.20836 0.21738 0.21914 0.21999 Eigenvalues --- 0.22003 0.22009 0.22079 0.22129 0.23233 Eigenvalues --- 0.23537 0.23742 0.25009 0.28589 0.29460 Eigenvalues --- 0.30546 0.31453 0.32036 0.32652 0.32841 Eigenvalues --- 0.33234 0.33242 0.33246 0.33250 0.33259 Eigenvalues --- 0.33263 0.33277 0.33395 0.33432 0.33437 Eigenvalues --- 0.33562 0.33712 0.34948 0.38387 0.40634 Eigenvalues --- 0.46584 0.50355 0.50502 0.50537 0.50780 Eigenvalues --- 0.51010 0.52759 0.54271 0.56054 0.56509 Eigenvalues --- 0.56571 0.56656 0.56728 0.56924 0.57485 Eigenvalues --- 0.57588 0.64579 Eigenvalue 1 is 6.37D-05 Eigenvector: D18 D19 D16 D17 D20 1 -0.38783 -0.38684 -0.38432 -0.38332 -0.37374 D21 D56 D52 D54 D57 1 -0.37274 0.13219 0.12505 0.11299 0.10435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 RFO step: Lambda=-8.79216222D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.30715 -2.00000 0.89123 -0.19838 Iteration 1 RMS(Cart)= 0.10255777 RMS(Int)= 0.00425159 Iteration 2 RMS(Cart)= 0.00726601 RMS(Int)= 0.00008614 Iteration 3 RMS(Cart)= 0.00003276 RMS(Int)= 0.00008410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87826 0.00076 0.00575 0.00671 0.01251 2.89078 R2 3.05001 0.00057 0.00837 0.00160 0.00999 3.06000 R3 2.07384 -0.00024 0.00010 -0.00584 -0.00574 2.06810 R4 2.85111 -0.00109 -0.00189 -0.01112 -0.01301 2.83810 R5 2.62999 -0.00278 -0.00603 0.00383 -0.00217 2.62782 R6 2.63108 0.00052 0.00169 -0.00233 -0.00065 2.63044 R7 2.65397 -0.00099 0.00065 -0.00712 -0.00646 2.64752 R8 2.05418 -0.00015 -0.00109 -0.00039 -0.00147 2.05270 R9 2.65334 -0.00105 -0.00397 0.00823 0.00426 2.65759 R10 2.05525 -0.00031 -0.00198 0.00075 -0.00123 2.05402 R11 2.65530 -0.00138 -0.00020 -0.00701 -0.00723 2.64806 R12 2.05525 -0.00032 -0.00183 0.00059 -0.00124 2.05401 R13 2.63072 -0.00247 -0.00521 0.00420 -0.00101 2.62971 R14 2.05424 -0.00008 -0.00078 0.00095 0.00018 2.05442 R15 2.88033 0.00030 0.00216 0.00518 0.00729 2.88762 R16 2.85486 -0.00140 -0.00564 -0.00408 -0.00972 2.84514 R17 2.07651 -0.00033 -0.00117 -0.00427 -0.00544 2.07107 R18 2.64485 -0.00080 -0.00357 0.00623 0.00264 2.64750 R19 2.65803 -0.00160 0.00116 -0.00611 -0.00494 2.65310 R20 2.64665 -0.00233 -0.00117 -0.00437 -0.00556 2.64108 R21 2.05165 0.00045 0.00167 0.00093 0.00260 2.05425 R22 2.63282 0.00042 -0.00021 0.00543 0.00522 2.63803 R23 2.05513 -0.00032 -0.00227 0.00120 -0.00107 2.05406 R24 2.64656 -0.00194 -0.00095 -0.00271 -0.00364 2.64292 R25 2.05462 -0.00034 -0.00220 0.00084 -0.00136 2.05326 R26 2.63166 0.00000 -0.00141 0.00561 0.00422 2.63588 R27 2.05515 -0.00030 -0.00167 0.00038 -0.00129 2.05386 R28 2.05648 -0.00019 -0.00228 0.00153 -0.00075 2.05573 R29 2.64760 0.00076 0.00005 0.00299 0.00302 2.65062 R30 2.65582 -0.00239 -0.00146 -0.00249 -0.00396 2.65186 R31 2.64166 -0.00210 0.00037 -0.00466 -0.00430 2.63736 R32 2.05494 -0.00027 -0.00284 0.00194 -0.00090 2.05404 R33 2.63719 0.00010 -0.00196 0.00502 0.00307 2.64026 R34 2.05488 -0.00024 -0.00122 0.00017 -0.00105 2.05383 R35 2.64260 -0.00170 -0.00036 -0.00308 -0.00342 2.63918 R36 2.05438 -0.00027 -0.00158 0.00022 -0.00136 2.05302 R37 2.63577 -0.00007 -0.00118 0.00384 0.00267 2.63844 R38 2.05521 -0.00038 -0.00252 0.00102 -0.00150 2.05372 R39 2.05497 0.00028 0.00036 0.00124 0.00161 2.05657 A1 1.49263 0.00007 -0.00221 0.00090 -0.00113 1.49150 A2 1.93724 -0.00003 0.00314 0.01445 0.01750 1.95474 A3 2.11041 0.00053 0.00369 0.00281 0.00649 2.11690 A4 1.88655 0.00082 -0.00483 0.03093 0.02580 1.91235 A5 2.09014 -0.00160 -0.00799 -0.01552 -0.02356 2.06659 A6 1.90895 0.00021 0.00540 -0.02316 -0.01751 1.89145 A7 2.49813 0.00052 0.00113 0.00154 0.00252 2.50065 A8 1.64687 -0.00028 0.00091 -0.00212 -0.00102 1.64584 A9 2.13816 -0.00024 -0.00206 0.00066 -0.00148 2.13668 A10 2.02343 0.00003 0.00123 -0.00089 0.00038 2.02381 A11 2.14399 0.00025 -0.00092 0.00300 0.00207 2.14606 A12 2.11574 -0.00029 -0.00032 -0.00213 -0.00246 2.11328 A13 2.12284 0.00012 0.00040 0.00056 0.00096 2.12380 A14 2.08508 -0.00015 -0.00053 0.00366 0.00310 2.08817 A15 2.07526 0.00002 0.00015 -0.00418 -0.00406 2.07120 A16 2.12500 -0.00011 -0.00151 0.00064 -0.00088 2.12412 A17 2.07470 0.00016 0.00175 -0.00426 -0.00249 2.07221 A18 2.08343 -0.00006 -0.00026 0.00359 0.00335 2.08678 A19 2.02544 -0.00006 0.00067 -0.00090 -0.00024 2.02520 A20 2.10732 0.00024 0.00233 0.00435 0.00669 2.11401 A21 2.15037 -0.00018 -0.00306 -0.00334 -0.00640 2.14397 A22 2.13077 0.00025 0.00109 0.00016 0.00133 2.13210 A23 1.63663 0.00025 0.00106 0.00276 0.00408 1.64071 A24 2.51374 -0.00050 -0.00227 -0.00317 -0.00541 2.50833 A25 1.50011 -0.00008 -0.00001 -0.00232 -0.00215 1.49796 A26 2.06178 -0.00060 -0.00079 -0.00569 -0.00648 2.05530 A27 1.88973 0.00069 -0.00225 0.02103 0.01873 1.90846 A28 2.13376 -0.00034 -0.00256 -0.00225 -0.00489 2.12888 A29 1.92675 0.00051 0.00253 0.00777 0.01016 1.93690 A30 1.91197 -0.00006 0.00238 -0.01232 -0.00994 1.90203 A31 2.13018 0.00014 0.00433 -0.00251 0.00184 2.13202 A32 2.08712 -0.00074 -0.00627 -0.00179 -0.00803 2.07909 A33 2.06569 0.00061 0.00194 0.00420 0.00615 2.07184 A34 2.10956 -0.00039 -0.00303 -0.00134 -0.00441 2.10515 A35 2.08679 -0.00011 -0.00055 -0.00427 -0.00480 2.08198 A36 2.08680 0.00051 0.00353 0.00571 0.00925 2.09605 A37 2.09809 0.00019 0.00225 -0.00144 0.00077 2.09887 A38 2.08732 -0.00009 -0.00184 0.00306 0.00123 2.08854 A39 2.09777 -0.00010 -0.00041 -0.00161 -0.00202 2.09576 A40 2.08468 0.00012 0.00053 0.00131 0.00183 2.08651 A41 2.10181 -0.00017 -0.00019 -0.00261 -0.00281 2.09901 A42 2.09669 0.00005 -0.00031 0.00129 0.00097 2.09766 A43 2.09837 -0.00035 -0.00244 0.00081 -0.00161 2.09676 A44 2.09435 0.00020 0.00129 0.00084 0.00210 2.09645 A45 2.09046 0.00014 0.00115 -0.00166 -0.00053 2.08993 A46 2.10987 -0.00018 0.00085 -0.00339 -0.00267 2.10720 A47 2.08327 -0.00008 -0.00039 -0.00332 -0.00388 2.07939 A48 2.08997 0.00026 -0.00029 0.00699 0.00653 2.09650 A49 2.11350 0.00127 0.00590 -0.00731 -0.00126 2.11224 A50 2.10368 -0.00137 -0.00420 0.00193 -0.00213 2.10155 A51 2.06589 0.00010 -0.00241 0.00545 0.00313 2.06902 A52 2.10950 -0.00020 0.00179 -0.00554 -0.00380 2.10569 A53 2.08289 0.00021 0.00000 0.00458 0.00459 2.08748 A54 2.09074 -0.00001 -0.00180 0.00086 -0.00094 2.08980 A55 2.09816 0.00000 -0.00064 0.00191 0.00126 2.09942 A56 2.08858 0.00001 0.00078 -0.00242 -0.00164 2.08694 A57 2.09642 -0.00001 -0.00018 0.00048 0.00030 2.09672 A58 2.08562 0.00008 -0.00056 0.00246 0.00190 2.08752 A59 2.09981 -0.00007 0.00035 -0.00063 -0.00031 2.09949 A60 2.09776 -0.00001 0.00022 -0.00183 -0.00164 2.09612 A61 2.09707 -0.00008 0.00055 -0.00326 -0.00269 2.09437 A62 2.09645 -0.00004 -0.00134 -0.00053 -0.00188 2.09457 A63 2.08964 0.00012 0.00076 0.00377 0.00452 2.09416 A64 2.11012 0.00010 0.00129 -0.00106 0.00011 2.11023 A65 2.08569 -0.00058 -0.00362 -0.00394 -0.00765 2.07804 A66 2.08737 0.00048 0.00238 0.00504 0.00731 2.09468 D1 -3.04871 0.00016 0.00508 -0.00756 -0.00250 -3.05121 D2 0.08404 0.00023 -0.00340 0.00474 0.00133 0.08537 D3 1.35523 -0.00075 0.01097 -0.04164 -0.03066 1.32457 D4 -1.79520 -0.00068 0.00249 -0.02934 -0.02683 -1.82203 D5 -0.91532 -0.00156 -0.00486 -0.02479 -0.02972 -0.94505 D6 2.21742 -0.00149 -0.01334 -0.01249 -0.02589 2.19154 D7 -0.07672 -0.00022 0.00319 -0.00414 -0.00102 -0.07774 D8 -2.25262 0.00039 0.00633 0.00149 0.00774 -2.24488 D9 1.84581 0.00033 0.00572 0.00425 0.00994 1.85576 D10 1.85431 -0.00020 0.00555 0.01258 0.01834 1.87265 D11 -0.32159 0.00042 0.00869 0.01821 0.02710 -0.29449 D12 -2.50634 0.00035 0.00808 0.02097 0.02930 -2.47704 D13 -2.22853 -0.00044 0.00225 -0.00367 -0.00158 -2.23011 D14 1.87875 0.00017 0.00539 0.00196 0.00718 1.88593 D15 -0.30600 0.00011 0.00477 0.00472 0.00939 -0.29662 D16 -0.50606 0.00027 0.03960 -0.04860 -0.00912 -0.51518 D17 2.65175 0.00047 0.05859 -0.05391 0.00449 2.65624 D18 1.30458 -0.00045 0.03341 -0.05703 -0.02374 1.28084 D19 -1.82080 -0.00025 0.05240 -0.06234 -0.01013 -1.83093 D20 -2.78882 -0.00042 0.02475 -0.04802 -0.02293 -2.81175 D21 0.36899 -0.00022 0.04374 -0.05334 -0.00932 0.35967 D22 -3.11379 0.00015 -0.00749 0.00757 0.00013 -3.11367 D23 0.03475 -0.00022 -0.00857 0.01052 0.00197 0.03672 D24 0.03826 0.00006 0.00253 -0.00697 -0.00441 0.03384 D25 -3.09638 -0.00030 0.00145 -0.00402 -0.00257 -3.09895 D26 3.10597 -0.00023 0.00039 -0.00163 -0.00127 3.10469 D27 -0.08892 -0.00025 0.00346 -0.00492 -0.00150 -0.09042 D28 -0.04192 -0.00018 -0.00561 0.00713 0.00147 -0.04045 D29 3.04638 -0.00020 -0.00254 0.00384 0.00125 3.04763 D30 -0.01198 0.00006 0.00087 0.00430 0.00517 -0.00682 D31 3.13481 -0.00013 -0.00171 -0.00341 -0.00515 3.12967 D32 3.12278 0.00042 0.00193 0.00143 0.00338 3.12616 D33 -0.01361 0.00023 -0.00066 -0.00628 -0.00694 -0.02055 D34 -0.01189 -0.00011 -0.00149 -0.00166 -0.00317 -0.01507 D35 3.14103 -0.00005 -0.00195 0.00126 -0.00068 3.14035 D36 3.12452 0.00007 0.00107 0.00602 0.00707 3.13159 D37 -0.00574 0.00014 0.00061 0.00895 0.00956 0.00382 D38 0.01001 0.00001 -0.00133 0.00134 0.00001 0.01002 D39 -3.12129 0.00022 0.00045 -0.00965 -0.00920 -3.13049 D40 3.14022 -0.00006 -0.00089 -0.00165 -0.00254 3.13768 D41 0.00892 0.00015 0.00088 -0.01264 -0.01176 -0.00283 D42 0.01596 0.00012 0.00477 -0.00397 0.00084 0.01679 D43 -3.03503 0.00010 -0.00077 0.00122 0.00052 -3.03451 D44 -3.13621 -0.00009 0.00294 0.00737 0.01031 -3.12590 D45 0.09599 -0.00011 -0.00260 0.01257 0.00999 0.10598 D46 0.08387 0.00025 -0.00329 0.00482 0.00152 0.08539 D47 2.19479 -0.00064 -0.00485 -0.00439 -0.00924 2.18555 D48 -1.80111 -0.00048 -0.00108 -0.01714 -0.01824 -1.81934 D49 -3.13463 0.00028 0.00145 0.00041 0.00184 -3.13280 D50 -1.02371 -0.00060 -0.00011 -0.00880 -0.00893 -1.03263 D51 1.26357 -0.00045 0.00367 -0.02155 -0.01792 1.24565 D52 1.86186 -0.00090 -0.08539 -0.09122 -0.17661 1.68525 D53 -1.25818 -0.00107 -0.08935 -0.08565 -0.17497 -1.43315 D54 0.04590 -0.00008 -0.08324 -0.08196 -0.16521 -0.11931 D55 -3.07414 -0.00025 -0.08720 -0.07639 -0.16358 3.04547 D56 -2.24751 -0.00047 -0.08706 -0.07760 -0.16470 -2.41221 D57 0.91563 -0.00064 -0.09102 -0.07204 -0.16306 0.75257 D58 -3.13442 0.00007 0.00219 0.01840 0.02062 -3.11381 D59 -0.00196 0.00012 0.00136 0.03159 0.03294 0.03098 D60 -0.01413 0.00023 0.00595 0.01283 0.01882 0.00469 D61 3.11833 0.00027 0.00512 0.02602 0.03114 -3.13371 D62 3.12754 0.00002 0.00076 -0.01769 -0.01696 3.11058 D63 -0.00103 -0.00032 -0.00288 -0.04215 -0.04495 -0.04598 D64 0.00671 -0.00014 -0.00304 -0.01225 -0.01534 -0.00863 D65 -3.12187 -0.00049 -0.00668 -0.03670 -0.04332 3.11799 D66 0.00978 -0.00013 -0.00430 -0.00401 -0.00830 0.00149 D67 -3.13362 -0.00009 -0.00205 0.00128 -0.00074 -3.13436 D68 -3.12268 -0.00017 -0.00348 -0.01715 -0.02064 3.13986 D69 0.01710 -0.00014 -0.00122 -0.01187 -0.01309 0.00401 D70 0.00227 -0.00006 -0.00037 -0.00574 -0.00610 -0.00383 D71 3.14006 0.00009 0.00653 -0.00578 0.00076 3.14082 D72 -3.13750 -0.00010 -0.00264 -0.01107 -0.01369 3.13200 D73 0.00029 0.00006 0.00426 -0.01110 -0.00683 -0.00654 D74 -0.00964 0.00015 0.00323 0.00631 0.00956 -0.00008 D75 3.13336 0.00022 0.00566 0.01230 0.01798 -3.13184 D76 3.13575 -0.00001 -0.00366 0.00636 0.00271 3.13846 D77 -0.00444 0.00006 -0.00122 0.01235 0.01114 0.00670 D78 0.00512 -0.00004 -0.00148 0.00279 0.00128 0.00639 D79 3.13364 0.00030 0.00213 0.02726 0.02946 -3.12008 D80 -3.13788 -0.00011 -0.00391 -0.00318 -0.00712 3.13819 D81 -0.00935 0.00023 -0.00029 0.02129 0.02106 0.01171 D82 -3.12267 0.00023 0.01535 0.01151 0.02663 -3.09604 D83 0.03057 0.00015 0.01630 0.02089 0.03701 0.06759 D84 0.00305 0.00002 -0.00348 0.01668 0.01322 0.01627 D85 -3.12689 -0.00006 -0.00253 0.02606 0.02360 -3.10329 D86 3.12025 -0.00017 -0.01387 -0.00908 -0.02330 3.09695 D87 -0.01937 -0.00028 -0.01603 -0.03239 -0.04858 -0.06795 D88 -0.00557 0.00002 0.00411 -0.01413 -0.00998 -0.01555 D89 3.13800 -0.00009 0.00196 -0.03744 -0.03526 3.10274 D90 -0.00064 -0.00001 0.00040 -0.00667 -0.00633 -0.00697 D91 -3.13479 -0.00008 0.00273 -0.00105 0.00168 -3.13311 D92 3.12925 0.00007 -0.00054 -0.01607 -0.01669 3.11256 D93 -0.00490 0.00000 0.00179 -0.01045 -0.00868 -0.01358 D94 0.00063 -0.00005 0.00215 -0.00624 -0.00407 -0.00344 D95 -3.13869 0.00003 0.00748 -0.00252 0.00500 -3.13370 D96 3.13475 0.00003 -0.00022 -0.01190 -0.01213 3.12262 D97 -0.00458 0.00010 0.00512 -0.00818 -0.00307 -0.00764 D98 -0.00313 0.00009 -0.00152 0.00878 0.00731 0.00418 D99 -3.13635 0.00004 0.00124 0.01169 0.01293 -3.12342 D100 3.13620 0.00002 -0.00685 0.00507 -0.00174 3.13447 D101 0.00298 -0.00003 -0.00409 0.00798 0.00389 0.00686 D102 0.00567 -0.00007 -0.00166 0.00152 -0.00022 0.00546 D103 -3.13789 0.00004 0.00043 0.02485 0.02529 -3.11261 D104 3.13893 -0.00003 -0.00443 -0.00140 -0.00587 3.13306 D105 -0.00464 0.00009 -0.00233 0.02193 0.01964 0.01500 Item Value Threshold Converged? Maximum Force 0.002776 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.528271 0.001800 NO RMS Displacement 0.103936 0.001200 NO Predicted change in Energy=-3.932146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006894 -0.029256 0.152333 2 6 0 0.087628 -0.002006 1.678900 3 6 0 0.981831 0.104109 2.738551 4 6 0 0.424535 0.024631 4.021486 5 6 0 -0.957898 -0.143794 4.217186 6 6 0 -1.849981 -0.222805 3.139423 7 6 0 -1.284393 -0.137232 1.870848 8 6 0 -1.609906 -0.048866 0.380474 9 6 0 -2.405832 -1.113657 -0.326279 10 6 0 -2.773612 -2.310397 0.302480 11 6 0 -3.484456 -3.291360 -0.394442 12 6 0 -3.835790 -3.089802 -1.730375 13 6 0 -3.475598 -1.897162 -2.365887 14 6 0 -2.770221 -0.917007 -1.667789 15 1 0 -2.507638 0.018835 -2.156311 16 1 0 -3.752266 -1.726725 -3.403030 17 1 0 -4.387796 -3.852648 -2.272515 18 1 0 -3.767775 -4.211263 0.110529 19 1 0 -2.502782 -2.469418 1.343186 20 1 0 -2.024747 0.933388 0.127061 21 1 0 -2.918218 -0.342816 3.301789 22 1 0 -1.338559 -0.200621 5.233696 23 1 0 1.070582 0.089211 4.893205 24 1 0 2.049324 0.248518 2.598812 25 1 0 0.316267 -0.989543 -0.261319 26 6 0 0.582173 1.069298 -0.685376 27 6 0 0.677932 2.380016 -0.195201 28 6 0 1.176668 3.405713 -0.999561 29 6 0 1.595962 3.136937 -2.304941 30 6 0 1.517199 1.833539 -2.800348 31 6 0 1.017045 0.809300 -1.994022 32 1 0 0.980689 -0.211248 -2.370240 33 1 0 1.857284 1.613914 -3.808910 34 1 0 1.991044 3.933916 -2.928663 35 1 0 1.250635 4.413464 -0.599327 36 1 0 0.379599 2.593813 0.827909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529734 0.000000 3 C 2.771982 1.390582 0.000000 4 C 3.893505 2.366838 1.401006 0.000000 5 C 4.176190 2.748840 2.451605 1.406339 0.000000 6 C 3.515272 2.436433 2.878668 2.452078 1.401295 7 C 2.144051 1.391967 2.438632 2.751705 2.368955 8 C 1.619284 2.137692 3.507282 4.171489 3.892876 9 C 2.675799 3.387308 4.727832 5.311284 4.866233 10 C 3.588994 3.925544 5.086024 5.432450 4.828655 11 C 4.799346 5.279998 6.425930 6.765828 6.128440 12 C 5.250903 6.045730 7.306288 7.806022 7.234274 13 C 4.675726 5.713887 7.066049 7.726763 7.262917 14 C 3.425920 4.494982 5.876769 6.592496 6.206070 15 H 3.403803 4.630841 6.011933 6.838337 6.561220 16 H 5.435974 6.598898 7.967599 8.696916 8.269332 17 H 6.300041 7.104263 8.342638 8.820787 8.224112 18 H 5.624513 5.919608 6.934529 7.128383 6.426845 19 H 3.688086 3.593194 4.551111 4.686444 4.006878 20 H 2.235857 2.783037 4.067812 4.689496 4.362065 21 H 4.300373 3.432933 3.965774 3.439038 2.172652 22 H 5.255754 3.835365 3.420938 2.151439 1.086933 23 H 4.863215 3.362481 2.156533 1.086941 2.150820 24 H 3.207873 2.181113 1.086243 2.171190 3.437504 25 H 1.094390 2.189053 3.261636 4.402578 4.732420 26 C 1.501858 2.642360 3.579747 4.823974 5.280012 27 C 2.528707 3.087838 3.725454 4.836579 5.339917 28 C 3.811390 4.469084 4.991195 6.099864 6.661068 29 C 4.316494 5.291411 5.917095 7.147193 7.734568 30 C 3.809355 5.047431 5.827258 7.141672 7.699463 31 C 2.521600 3.874583 4.784953 6.095335 6.586949 32 H 2.715108 4.151732 5.118515 6.420211 6.867084 33 H 4.676175 5.988233 6.776073 8.117493 8.685217 34 H 5.402871 6.351701 6.913988 8.126563 8.739973 35 H 4.678048 5.102870 5.457492 6.426213 6.988921 36 H 2.736105 2.747310 3.195600 4.098981 4.557476 6 7 8 9 10 6 C 0.000000 7 C 1.391580 0.000000 8 C 2.774832 1.528064 0.000000 9 C 3.621281 2.652997 1.505582 0.000000 10 C 3.641343 3.065974 2.544567 1.400995 0.000000 11 C 4.957392 4.463220 3.824683 2.431145 1.397600 12 C 5.989829 5.310001 4.319437 2.814501 2.422436 13 C 5.979510 5.084157 3.799935 2.432752 2.789934 14 C 4.943485 3.916336 2.509060 1.403959 2.413195 15 H 5.341882 4.211733 2.691800 2.154512 3.397311 16 H 6.977402 6.035782 4.660452 3.413961 3.876756 17 H 6.993235 6.372039 5.405903 3.901037 3.408039 18 H 5.362828 5.085630 4.696255 3.411869 2.153716 19 H 2.949557 2.683652 2.753745 2.152812 1.087062 20 H 3.231354 2.176038 1.095963 2.130995 3.333724 21 H 1.087151 2.181569 3.214370 3.744278 3.590006 22 H 2.155928 3.363882 4.863170 5.734634 5.552245 23 H 3.420935 3.838207 5.250602 6.385559 6.450636 24 H 3.964718 3.434007 4.289455 5.500917 5.922998 25 H 4.104334 2.799050 2.237612 2.725701 3.407327 26 C 4.713172 3.387338 2.681704 3.717851 4.864103 27 C 4.927955 3.802080 3.386011 4.661816 5.844726 28 C 6.281555 5.181556 4.647968 5.806231 7.069225 29 C 7.266601 6.037701 5.257222 6.164171 7.454212 30 C 7.130731 5.792488 4.841473 5.495193 6.723898 31 C 5.969701 4.596711 3.643562 4.265585 5.419918 32 H 6.194288 4.808627 3.782059 4.057171 5.064053 33 H 8.086821 6.722818 5.686578 6.143494 7.331367 34 H 8.297799 7.094930 6.307121 7.182124 8.493155 35 H 6.714690 5.765151 5.390278 6.632750 7.887847 36 H 4.271705 3.363807 3.337975 4.778714 5.854066 11 12 13 14 15 11 C 0.000000 12 C 1.395987 0.000000 13 C 2.414635 1.398572 0.000000 14 C 2.787309 2.420825 1.394848 0.000000 15 H 3.875015 3.407204 2.156830 1.087844 0.000000 16 H 3.401676 2.159335 1.086857 2.152002 2.479997 17 H 2.158293 1.086536 2.159803 3.405911 4.305448 18 H 1.086962 2.156671 3.401921 3.874229 4.961878 19 H 2.158384 3.407134 3.876992 3.398157 4.293938 20 H 4.500135 4.787067 4.041259 2.683502 2.506667 21 H 4.762002 5.806079 5.903323 5.004829 5.485456 22 H 6.770043 7.942407 8.074581 7.084728 7.485126 23 H 7.754731 8.834616 8.792489 7.668826 7.905966 24 H 7.218935 8.032485 7.731555 6.541434 6.590133 25 H 4.445399 4.879425 4.430713 3.392614 3.547148 26 C 5.969711 6.156991 5.299954 4.018593 3.579673 27 C 7.037732 7.255988 6.344915 4.992859 4.423684 28 C 8.181871 8.237144 7.185465 5.891551 5.136450 29 C 8.413302 8.282894 7.146089 5.991993 5.155985 30 C 7.554437 7.351097 6.247792 5.218253 4.461754 31 C 6.295837 6.230771 5.258047 4.174919 3.615876 32 H 5.773073 5.647474 4.764537 3.880832 3.502446 33 H 8.015889 7.671789 6.545960 5.692430 4.932332 34 H 9.413181 9.204374 8.012637 6.913096 6.013528 35 H 9.045848 9.135097 8.079729 6.761865 5.988454 36 H 7.145650 7.524480 6.725454 5.336266 4.885920 16 17 18 19 20 16 H 0.000000 17 H 2.490283 0.000000 18 H 4.303285 2.488359 0.000000 19 H 4.963805 4.305798 2.480660 0.000000 20 H 4.745742 5.852189 5.431929 3.645074 0.000000 21 H 6.896770 6.749182 5.086332 2.920814 3.536367 22 H 9.096593 8.886977 6.945011 4.651766 5.275846 23 H 9.766524 9.832584 8.048464 5.649615 5.745418 24 H 8.578003 9.054607 7.740790 5.448435 4.814214 25 H 5.192951 5.862635 5.215088 3.565319 3.054316 26 C 5.830158 7.172528 6.887658 5.114149 2.733963 27 C 6.839747 8.295959 7.956301 6.000049 3.082378 28 C 7.510856 9.234039 9.148668 7.317375 4.198895 29 C 7.311945 9.201125 9.412768 7.844727 4.886695 30 C 6.387955 8.214639 8.540713 7.200316 4.682453 31 C 5.582387 7.143082 7.247736 5.854581 3.710375 32 H 5.075843 6.487678 6.685973 5.569868 4.071774 33 H 6.541533 8.440665 8.996442 7.888464 5.570022 34 H 8.077963 10.087155 10.428068 8.913239 5.870876 35 H 8.401886 10.144954 10.003712 8.076853 4.833911 36 H 7.323946 8.596368 8.001524 5.848926 3.004842 21 22 23 24 25 21 H 0.000000 22 H 2.499562 0.000000 23 H 4.316223 2.450285 0.000000 24 H 5.051765 4.315332 2.499511 0.000000 25 H 4.855501 5.792757 5.319946 3.566039 0.000000 26 C 5.490382 6.351166 5.685040 3.689458 2.118810 27 C 5.707456 6.340256 5.594090 3.772335 3.389558 28 C 7.022904 7.627942 6.762776 4.865974 4.539115 29 C 7.995119 8.751100 7.834410 5.709229 4.779314 30 C 7.851466 8.765787 7.901449 5.652112 3.982298 31 C 6.697707 7.668684 6.924976 4.740696 2.594067 32 H 6.884090 7.949771 7.270213 5.103415 2.344087 33 H 8.786140 9.760874 8.869635 6.554394 4.662416 34 H 9.011649 9.736773 8.764167 6.643683 5.844659 35 H 7.431033 7.875142 6.992817 5.311570 5.493612 36 H 5.061568 5.492894 4.824637 3.380013 3.745779 26 27 28 29 30 26 C 0.000000 27 C 1.402649 0.000000 28 C 2.431249 1.395631 0.000000 29 C 2.815296 2.422130 1.397163 0.000000 30 C 2.435456 2.791021 2.414647 1.396594 0.000000 31 C 1.403306 2.412033 2.784922 2.418617 1.396203 32 H 2.153458 3.396632 3.872928 3.404874 2.157311 33 H 3.417452 3.877715 3.400914 2.156341 1.086780 34 H 3.901703 3.407445 2.159546 1.086413 2.156983 35 H 3.411407 2.150864 1.086841 2.158216 3.401700 36 H 2.157594 1.086952 2.152707 3.404302 3.877679 31 32 33 34 35 31 C 0.000000 32 H 1.088293 0.000000 33 H 2.155742 2.483829 0.000000 34 H 3.403741 4.302911 2.484982 0.000000 35 H 3.871659 4.959533 4.301968 2.490778 0.000000 36 H 3.399134 4.296258 4.964256 4.301681 2.471202 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560464 0.118695 0.578742 2 6 0 0.503015 1.644770 0.489967 3 6 0 1.103049 2.811449 0.950984 4 6 0 0.537899 4.011331 0.499646 5 6 0 -0.564334 4.026167 -0.373653 6 6 0 -1.141939 2.841900 -0.850635 7 6 0 -0.568018 1.657351 -0.399023 8 6 0 -0.592937 0.137746 -0.557649 9 6 0 -1.838495 -0.669809 -0.306218 10 6 0 -3.004029 -0.098222 0.220667 11 6 0 -4.131604 -0.884730 0.472193 12 6 0 -4.108559 -2.254111 0.201927 13 6 0 -2.950600 -2.833389 -0.326818 14 6 0 -1.827522 -2.046425 -0.581735 15 1 0 -0.933829 -2.493497 -1.011670 16 1 0 -2.925521 -3.896953 -0.549219 17 1 0 -4.984857 -2.865815 0.398094 18 1 0 -5.029974 -0.423967 0.874829 19 1 0 -3.025402 0.968162 0.430600 20 1 0 -0.160774 -0.163540 -1.518688 21 1 0 -1.987501 2.864452 -1.533579 22 1 0 -0.965272 4.984762 -0.692663 23 1 0 0.952902 4.959443 0.831758 24 1 0 1.963309 2.811328 1.614215 25 1 0 0.142332 -0.253252 1.519226 26 6 0 1.830133 -0.631858 0.295568 27 6 0 2.782275 -0.128623 -0.603101 28 6 0 3.934057 -0.858046 -0.901644 29 6 0 4.157634 -2.099289 -0.300484 30 6 0 3.223037 -2.605489 0.605477 31 6 0 2.071117 -1.874296 0.901820 32 1 0 1.355902 -2.255792 1.627980 33 1 0 3.398529 -3.562458 1.089734 34 1 0 5.057735 -2.663817 -0.527243 35 1 0 4.664170 -0.447922 -1.594432 36 1 0 2.630405 0.848144 -1.055125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3949584 0.2970521 0.1815338 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.3495761120 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.15D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001499 -0.000254 0.000416 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.735408397 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000679997 -0.001852416 0.002249670 2 6 0.000757898 0.000708133 -0.001777712 3 6 -0.000664908 -0.000082208 -0.002104773 4 6 -0.003030959 -0.000602995 0.001752720 5 6 0.003012162 0.000367714 0.000667756 6 6 -0.000432054 -0.000610624 -0.002737387 7 6 -0.000759001 0.000603519 -0.000344199 8 6 0.000067279 -0.000146523 0.002671825 9 6 0.000023500 -0.001500912 0.000185895 10 6 0.000454095 -0.000048731 -0.001239945 11 6 0.000002538 0.000841266 -0.000148670 12 6 0.000932077 0.000808015 0.000321339 13 6 0.000127321 0.000115835 0.000821066 14 6 -0.001746612 -0.001158187 0.000695360 15 1 0.000415830 -0.000470052 -0.000617112 16 1 -0.000040247 -0.000129071 -0.000186228 17 1 -0.000198738 -0.000049664 -0.000024762 18 1 0.000070379 -0.000160192 -0.000026987 19 1 -0.000026269 -0.000336757 -0.000466278 20 1 0.001197218 0.001300129 -0.000727089 21 1 0.000073290 0.000604398 0.000319745 22 1 -0.000279331 -0.000232655 0.000037097 23 1 0.000360430 0.000320928 -0.000108876 24 1 0.000538174 -0.000680700 -0.000065919 25 1 -0.001159221 -0.002490633 0.001001050 26 6 -0.000082169 0.003677887 0.000256366 27 6 0.001115939 0.001380954 -0.002000681 28 6 0.000532602 -0.000710326 0.000413744 29 6 -0.000488505 -0.000525207 0.000107842 30 6 0.000030389 0.000215793 0.001319021 31 6 0.000597351 0.000098684 0.001059816 32 1 -0.000936474 0.000586307 -0.000683509 33 1 -0.000173967 -0.000324640 -0.000122751 34 1 -0.000020185 0.000334904 -0.000034538 35 1 -0.000063595 0.000325311 -0.000255989 36 1 -0.000886234 -0.000177282 -0.000206907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677887 RMS 0.001018979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003506819 RMS 0.000637571 Search for a local minimum. Step number 22 out of a maximum of 216 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 21 22 DE= -5.40D-04 DEPred=-3.93D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.5632D+00 1.3457D+00 Trust test= 1.37D+00 RLast= 4.49D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00005 0.00138 0.00640 0.01588 0.01733 Eigenvalues --- 0.01934 0.02054 0.02320 0.02606 0.02760 Eigenvalues --- 0.02768 0.02778 0.02818 0.02828 0.02838 Eigenvalues --- 0.02848 0.02851 0.02854 0.02859 0.02861 Eigenvalues --- 0.02862 0.02865 0.02867 0.02868 0.02869 Eigenvalues --- 0.02880 0.02891 0.02903 0.03003 0.03779 Eigenvalues --- 0.04050 0.05216 0.05508 0.07210 0.08070 Eigenvalues --- 0.10025 0.12161 0.14807 0.15661 0.15964 Eigenvalues --- 0.15990 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16014 0.16040 0.16111 Eigenvalues --- 0.16184 0.21189 0.21814 0.21906 0.22002 Eigenvalues --- 0.22003 0.22015 0.22089 0.22120 0.23446 Eigenvalues --- 0.23609 0.23937 0.24717 0.28437 0.30091 Eigenvalues --- 0.30658 0.31500 0.32042 0.32666 0.32938 Eigenvalues --- 0.33234 0.33242 0.33246 0.33250 0.33260 Eigenvalues --- 0.33264 0.33277 0.33404 0.33411 0.33442 Eigenvalues --- 0.33642 0.33723 0.35233 0.37269 0.42300 Eigenvalues --- 0.45999 0.49172 0.50515 0.50546 0.50716 Eigenvalues --- 0.50995 0.52309 0.54203 0.56023 0.56519 Eigenvalues --- 0.56607 0.56676 0.56712 0.56835 0.57538 Eigenvalues --- 0.57638 0.61897 Eigenvalue 1 is 4.59D-05 Eigenvector: D17 D19 D16 D21 D18 1 -0.32639 -0.31536 -0.31407 -0.30400 -0.30304 D20 D52 D56 D54 D53 1 -0.29167 0.28005 0.27508 0.25925 0.25459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 RFO step: Lambda=-1.27696947D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.18278 1.99014 -2.00000 0.95336 -0.12628 Iteration 1 RMS(Cart)= 0.13793112 RMS(Int)= 0.00591434 Iteration 2 RMS(Cart)= 0.01011739 RMS(Int)= 0.00006686 Iteration 3 RMS(Cart)= 0.00005663 RMS(Int)= 0.00005929 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89078 -0.00255 -0.00341 -0.00657 -0.01000 2.88077 R2 3.06000 -0.00120 -0.00137 0.01368 0.01234 3.07234 R3 2.06810 0.00146 0.00496 -0.00205 0.00292 2.07101 R4 2.83810 0.00351 0.00893 0.00162 0.01055 2.84865 R5 2.62782 -0.00124 -0.00724 0.00780 0.00056 2.62838 R6 2.63044 0.00025 0.00425 -0.01022 -0.00601 2.62443 R7 2.64752 0.00149 0.00785 -0.01066 -0.00279 2.64473 R8 2.05270 0.00045 0.00016 0.00069 0.00085 2.05355 R9 2.65759 -0.00201 -0.01007 0.00939 -0.00067 2.65692 R10 2.05402 0.00015 -0.00115 0.00089 -0.00026 2.05376 R11 2.64806 0.00127 0.00743 -0.01091 -0.00348 2.64458 R12 2.05401 0.00014 -0.00100 0.00068 -0.00032 2.05368 R13 2.62971 -0.00143 -0.00719 0.00622 -0.00098 2.62872 R14 2.05442 -0.00009 -0.00093 0.00041 -0.00052 2.05390 R15 2.88762 -0.00186 -0.00331 -0.00202 -0.00531 2.88232 R16 2.84514 0.00179 0.00261 -0.00254 0.00007 2.84520 R17 2.07107 0.00088 0.00360 -0.00384 -0.00024 2.07083 R18 2.64750 -0.00069 -0.00654 0.00452 -0.00203 2.64546 R19 2.65310 0.00004 0.00523 -0.00558 -0.00035 2.65275 R20 2.64108 -0.00088 0.00263 -0.00523 -0.00261 2.63847 R21 2.05425 -0.00040 -0.00028 0.00087 0.00059 2.05484 R22 2.63803 -0.00100 -0.00444 0.00171 -0.00273 2.63530 R23 2.05406 0.00010 -0.00160 0.00114 -0.00045 2.05361 R24 2.64292 -0.00125 0.00128 -0.00361 -0.00232 2.64060 R25 2.05326 0.00015 -0.00129 0.00086 -0.00042 2.05283 R26 2.63588 -0.00095 -0.00483 0.00216 -0.00265 2.63323 R27 2.05386 0.00017 -0.00079 0.00032 -0.00047 2.05339 R28 2.05573 -0.00003 -0.00209 0.00150 -0.00059 2.05514 R29 2.65062 0.00052 -0.00129 -0.00550 -0.00680 2.64383 R30 2.65186 -0.00109 0.00032 0.00387 0.00418 2.65604 R31 2.63736 -0.00060 0.00254 0.00225 0.00479 2.64215 R32 2.05404 0.00001 -0.00233 0.00100 -0.00133 2.05271 R33 2.64026 -0.00083 -0.00373 -0.00531 -0.00903 2.63122 R34 2.05383 0.00020 -0.00049 0.00026 -0.00023 2.05360 R35 2.63918 -0.00061 0.00110 0.00329 0.00439 2.64357 R36 2.05302 0.00026 -0.00060 0.00063 0.00003 2.05305 R37 2.63844 -0.00079 -0.00266 -0.00648 -0.00915 2.62930 R38 2.05372 0.00012 -0.00155 0.00125 -0.00030 2.05342 R39 2.05657 -0.00028 -0.00081 -0.00030 -0.00111 2.05547 A1 1.49150 0.00048 -0.00067 0.00111 0.00053 1.49203 A2 1.95474 -0.00086 -0.01097 0.01499 0.00417 1.95890 A3 2.11690 -0.00039 -0.00222 0.00166 -0.00075 2.11615 A4 1.91235 -0.00108 -0.02517 0.01906 -0.00602 1.90632 A5 2.06659 -0.00066 0.00796 -0.03374 -0.02579 2.04079 A6 1.89145 0.00191 0.02169 -0.00081 0.02068 1.91213 A7 2.50065 0.00028 0.00001 -0.00159 -0.00157 2.49909 A8 1.64584 -0.00024 0.00120 0.00154 0.00274 1.64859 A9 2.13668 -0.00004 -0.00124 0.00007 -0.00119 2.13549 A10 2.02381 0.00000 0.00134 -0.00070 0.00064 2.02445 A11 2.14606 -0.00000 -0.00150 -0.00302 -0.00453 2.14154 A12 2.11328 0.00000 0.00016 0.00376 0.00392 2.11720 A13 2.12380 -0.00007 -0.00043 0.00002 -0.00041 2.12339 A14 2.08817 -0.00036 -0.00426 0.00449 0.00023 2.08841 A15 2.07120 0.00043 0.00471 -0.00454 0.00017 2.07138 A16 2.12412 -0.00008 -0.00117 0.00102 -0.00017 2.12394 A17 2.07221 0.00032 0.00513 -0.00495 0.00019 2.07240 A18 2.08678 -0.00024 -0.00395 0.00397 0.00004 2.08682 A19 2.02520 0.00003 0.00120 -0.00146 -0.00027 2.02493 A20 2.11401 -0.00035 -0.00407 0.00659 0.00257 2.11659 A21 2.14397 0.00032 0.00275 -0.00512 -0.00231 2.14167 A22 2.13210 0.00017 0.00013 0.00159 0.00175 2.13386 A23 1.64071 -0.00012 -0.00273 0.00874 0.00616 1.64687 A24 2.50833 -0.00003 0.00270 -0.00969 -0.00690 2.50142 A25 1.49796 -0.00006 0.00268 -0.00809 -0.00548 1.49249 A26 2.05530 -0.00022 0.00400 -0.01189 -0.00814 2.04716 A27 1.90846 -0.00067 -0.01636 0.01226 -0.00400 1.90446 A28 2.12888 -0.00030 -0.00097 -0.02232 -0.02344 2.10543 A29 1.93690 -0.00003 -0.00461 0.02631 0.02179 1.95869 A30 1.90203 0.00094 0.01057 0.00482 0.01543 1.91745 A31 2.13202 -0.00024 0.00305 -0.01138 -0.00829 2.12373 A32 2.07909 0.00124 -0.00009 0.01203 0.01197 2.09106 A33 2.07184 -0.00099 -0.00296 -0.00121 -0.00415 2.06770 A34 2.10515 0.00046 0.00036 0.00164 0.00201 2.10716 A35 2.08198 0.00010 0.00355 -0.00406 -0.00046 2.08152 A36 2.09605 -0.00056 -0.00401 0.00236 -0.00160 2.09445 A37 2.09887 0.00008 0.00192 -0.00135 0.00055 2.09942 A38 2.08854 0.00001 -0.00279 0.00125 -0.00153 2.08702 A39 2.09576 -0.00008 0.00088 0.00009 0.00098 2.09673 A40 2.08651 -0.00001 -0.00091 0.00039 -0.00053 2.08599 A41 2.09901 -0.00001 0.00161 -0.00065 0.00094 2.09995 A42 2.09766 0.00001 -0.00067 0.00024 -0.00045 2.09721 A43 2.09676 -0.00005 -0.00146 0.00041 -0.00102 2.09574 A44 2.09645 -0.00011 -0.00022 -0.00021 -0.00044 2.09602 A45 2.08993 0.00017 0.00170 -0.00025 0.00145 2.09137 A46 2.10720 0.00052 0.00310 0.00006 0.00313 2.11033 A47 2.07939 0.00024 0.00287 0.00073 0.00354 2.08293 A48 2.09650 -0.00076 -0.00578 -0.00074 -0.00659 2.08991 A49 2.11224 0.00195 0.00790 0.01480 0.02280 2.13504 A50 2.10155 -0.00107 -0.00306 -0.01604 -0.01901 2.08254 A51 2.06902 -0.00088 -0.00544 0.00122 -0.00416 2.06486 A52 2.10569 0.00067 0.00499 -0.00192 0.00303 2.10873 A53 2.08748 -0.00070 -0.00391 0.00387 -0.00005 2.08743 A54 2.08980 0.00003 -0.00096 -0.00182 -0.00280 2.08700 A55 2.09942 -0.00029 -0.00158 0.00136 -0.00022 2.09920 A56 2.08694 0.00046 0.00266 -0.00435 -0.00170 2.08524 A57 2.09672 -0.00016 -0.00106 0.00309 0.00202 2.09875 A58 2.08752 -0.00026 -0.00217 0.00014 -0.00202 2.08550 A59 2.09949 -0.00007 0.00009 0.00276 0.00282 2.10231 A60 2.09612 0.00033 0.00213 -0.00287 -0.00077 2.09535 A61 2.09437 0.00052 0.00259 -0.00083 0.00178 2.09615 A62 2.09457 0.00009 0.00062 -0.00182 -0.00122 2.09335 A63 2.09416 -0.00061 -0.00319 0.00271 -0.00049 2.09367 A64 2.11023 0.00025 0.00169 0.00009 0.00171 2.11194 A65 2.07804 0.00031 0.00214 -0.00164 0.00044 2.07848 A66 2.09468 -0.00055 -0.00362 0.00175 -0.00193 2.09275 D1 -3.05121 -0.00045 0.00100 -0.02517 -0.02418 -3.07540 D2 0.08537 -0.00036 -0.00855 -0.01967 -0.02829 0.05708 D3 1.32457 0.00057 0.02887 -0.04706 -0.01812 1.30645 D4 -1.82203 0.00066 0.01932 -0.04156 -0.02223 -1.84426 D5 -0.94505 -0.00103 0.00959 -0.06451 -0.05493 -0.99998 D6 2.19154 -0.00094 0.00004 -0.05901 -0.05903 2.13250 D7 -0.07774 0.00027 0.00770 0.01812 0.02577 -0.05197 D8 -2.24488 0.00071 0.00605 0.05199 0.05804 -2.18684 D9 1.85576 0.00018 0.00286 0.04390 0.04677 1.90252 D10 1.87265 -0.00054 -0.00531 0.03551 0.03004 1.90269 D11 -0.29449 -0.00010 -0.00697 0.06938 0.06231 -0.23218 D12 -2.47704 -0.00063 -0.01016 0.06130 0.05104 -2.42600 D13 -2.23011 0.00061 0.00844 0.02431 0.03272 -2.19739 D14 1.88593 0.00105 0.00678 0.05818 0.06499 1.95092 D15 -0.29662 0.00052 0.00359 0.05009 0.05372 -0.24290 D16 -0.51518 0.00011 0.03333 0.14987 0.18322 -0.33196 D17 2.65624 0.00024 0.04487 0.15089 0.19576 2.85200 D18 1.28084 -0.00001 0.03703 0.12731 0.16442 1.44526 D19 -1.83093 0.00012 0.04858 0.12833 0.17696 -1.65396 D20 -2.81175 -0.00030 0.02785 0.12622 0.15401 -2.65774 D21 0.35967 -0.00017 0.03940 0.12724 0.16655 0.52622 D22 -3.11367 -0.00011 -0.00694 -0.01000 -0.01696 -3.13062 D23 0.03672 -0.00032 -0.01083 -0.01592 -0.02675 0.00997 D24 0.03384 -0.00022 0.00435 -0.01649 -0.01212 0.02172 D25 -3.09895 -0.00043 0.00045 -0.02242 -0.02191 -3.12086 D26 3.10469 0.00022 0.00182 0.01242 0.01424 3.11893 D27 -0.09042 0.00036 0.00902 0.02031 0.02958 -0.06084 D28 -0.04045 0.00028 -0.00496 0.01631 0.01132 -0.02913 D29 3.04763 0.00042 0.00224 0.02420 0.02666 3.07429 D30 -0.00682 0.00003 -0.00288 0.00729 0.00440 -0.00242 D31 3.12967 0.00011 0.00256 0.00079 0.00338 3.13304 D32 3.12616 0.00024 0.00092 0.01306 0.01399 3.14015 D33 -0.02055 0.00031 0.00637 0.00656 0.01297 -0.00757 D34 -0.01507 0.00008 0.00192 0.00256 0.00448 -0.01059 D35 3.14035 -0.00001 -0.00142 -0.00109 -0.00246 3.13789 D36 3.13159 0.00001 -0.00349 0.00897 0.00549 3.13708 D37 0.00382 -0.00008 -0.00683 0.00532 -0.00145 0.00237 D38 0.01002 -0.00002 -0.00215 -0.00351 -0.00566 0.00437 D39 -3.13049 0.00008 0.00885 -0.01434 -0.00542 -3.13590 D40 3.13768 0.00008 0.00121 0.00010 0.00134 3.13902 D41 -0.00283 0.00018 0.01222 -0.01073 0.00158 -0.00125 D42 0.01679 -0.00015 0.00361 -0.00555 -0.00193 0.01487 D43 -3.03451 -0.00039 -0.00835 -0.02013 -0.02847 -3.06297 D44 -3.12590 -0.00026 -0.00773 0.00549 -0.00217 -3.12807 D45 0.10598 -0.00050 -0.01970 -0.00909 -0.02871 0.07728 D46 0.08539 -0.00038 -0.00858 -0.01971 -0.02835 0.05704 D47 2.18555 -0.00078 -0.00201 -0.04590 -0.04782 2.13773 D48 -1.81934 0.00037 0.00809 -0.03125 -0.02311 -1.84246 D49 -3.13280 -0.00016 0.00159 -0.00732 -0.00581 -3.13861 D50 -1.03263 -0.00056 0.00816 -0.03350 -0.02528 -1.05791 D51 1.24565 0.00058 0.01826 -0.01886 -0.00057 1.24508 D52 1.68525 -0.00056 0.10676 -0.24859 -0.14183 1.54342 D53 -1.43315 -0.00042 0.09505 -0.21959 -0.12445 -1.55760 D54 -0.11931 -0.00009 0.10038 -0.21302 -0.11274 -0.23205 D55 3.04547 0.00004 0.08867 -0.18402 -0.09535 2.95011 D56 -2.41221 -0.00082 0.09667 -0.23681 -0.14018 -2.55239 D57 0.75257 -0.00068 0.08497 -0.20781 -0.12280 0.62977 D58 -3.11381 -0.00003 -0.02004 0.03571 0.01550 -3.09831 D59 0.03098 -0.00009 -0.03299 0.05650 0.02341 0.05439 D60 0.00469 -0.00014 -0.00847 0.00699 -0.00146 0.00324 D61 -3.13371 -0.00020 -0.02141 0.02778 0.00646 -3.12725 D62 3.11058 -0.00001 0.02085 -0.03631 -0.01555 3.09503 D63 -0.04598 0.00030 0.03741 -0.03208 0.00529 -0.04069 D64 -0.00863 0.00011 0.00954 -0.00818 0.00134 -0.00729 D65 3.11799 0.00042 0.02611 -0.00395 0.02218 3.14017 D66 0.00149 0.00008 0.00146 -0.00094 0.00047 0.00195 D67 -3.13436 -0.00004 -0.00287 0.00266 -0.00025 -3.13461 D68 3.13986 0.00014 0.01441 -0.02191 -0.00751 3.13236 D69 0.00401 0.00002 0.01008 -0.01831 -0.00822 -0.00421 D70 -0.00383 0.00000 0.00467 -0.00404 0.00064 -0.00318 D71 3.14082 -0.00001 0.00662 -0.00074 0.00590 -3.13646 D72 3.13200 0.00012 0.00902 -0.00765 0.00135 3.13335 D73 -0.00654 0.00011 0.01097 -0.00435 0.00661 0.00007 D74 -0.00008 -0.00003 -0.00364 0.00287 -0.00075 -0.00083 D75 -3.13184 -0.00014 -0.00895 0.00906 0.00010 -3.13174 D76 3.13846 -0.00002 -0.00558 -0.00043 -0.00600 3.13246 D77 0.00670 -0.00014 -0.01089 0.00576 -0.00514 0.00155 D78 0.00639 -0.00003 -0.00353 0.00331 -0.00024 0.00615 D79 -3.12008 -0.00035 -0.02026 -0.00097 -0.02125 -3.14133 D80 3.13819 0.00009 0.00177 -0.00286 -0.00110 3.13709 D81 0.01171 -0.00024 -0.01497 -0.00714 -0.02211 -0.01040 D82 -3.09604 -0.00015 -0.00265 -0.00408 -0.00683 -3.10287 D83 0.06759 -0.00041 -0.00999 -0.01110 -0.02118 0.04641 D84 0.01627 -0.00028 -0.01414 -0.00538 -0.01950 -0.00323 D85 -3.10329 -0.00054 -0.02147 -0.01240 -0.03385 -3.13714 D86 3.09695 0.00013 0.00142 0.00326 0.00454 3.10149 D87 -0.06795 0.00061 0.01928 0.01351 0.03269 -0.03527 D88 -0.01555 0.00021 0.01205 0.00402 0.01611 0.00056 D89 3.10274 0.00069 0.02991 0.01427 0.04425 -3.13620 D90 -0.00697 0.00020 0.00605 0.00433 0.01035 0.00338 D91 -3.13311 -0.00012 0.00089 -0.00264 -0.00172 -3.13482 D92 3.11256 0.00045 0.01337 0.01143 0.02473 3.13730 D93 -0.01358 0.00013 0.00821 0.00446 0.01267 -0.00091 D94 -0.00344 -0.00004 0.00445 -0.00182 0.00265 -0.00079 D95 -3.13370 -0.00022 0.00326 -0.00522 -0.00196 -3.13565 D96 3.12262 0.00028 0.00963 0.00513 0.01477 3.13739 D97 -0.00764 0.00010 0.00843 0.00173 0.01017 0.00253 D98 0.00418 -0.00003 -0.00654 0.00047 -0.00605 -0.00186 D99 -3.12342 -0.00027 -0.00931 -0.00418 -0.01347 -3.13689 D100 3.13447 0.00015 -0.00536 0.00390 -0.00144 3.13303 D101 0.00686 -0.00010 -0.00812 -0.00075 -0.00886 -0.00200 D102 0.00546 -0.00005 -0.00182 -0.00164 -0.00348 0.00198 D103 -3.11261 -0.00055 -0.01992 -0.01193 -0.03188 3.13870 D104 3.13306 0.00020 0.00096 0.00297 0.00394 3.13701 D105 0.01500 -0.00030 -0.01714 -0.00732 -0.02446 -0.00946 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.693375 0.001800 NO RMS Displacement 0.139753 0.001200 NO Predicted change in Energy=-8.103099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001434 -0.028117 0.148040 2 6 0 0.054466 -0.010303 1.671453 3 6 0 0.924651 0.051869 2.754718 4 6 0 0.330745 0.014918 4.021443 5 6 0 -1.063201 -0.076595 4.180581 6 6 0 -1.927311 -0.122730 3.080739 7 6 0 -1.323778 -0.078114 1.828220 8 6 0 -1.613868 -0.015001 0.332135 9 6 0 -2.394795 -1.109929 -0.344748 10 6 0 -2.642918 -2.334395 0.286830 11 6 0 -3.325013 -3.355016 -0.378380 12 6 0 -3.768003 -3.167953 -1.687393 13 6 0 -3.527736 -1.949595 -2.328055 14 6 0 -2.850965 -0.930939 -1.660217 15 1 0 -2.667114 0.015205 -2.163939 16 1 0 -3.876815 -1.790471 -3.344687 17 1 0 -4.302921 -3.959979 -2.203756 18 1 0 -3.513185 -4.295759 0.132073 19 1 0 -2.307123 -2.482140 1.310451 20 1 0 -2.002035 0.963014 0.026084 21 1 0 -3.004274 -0.188208 3.211735 22 1 0 -1.473532 -0.105436 5.186489 23 1 0 0.955832 0.051784 4.909728 24 1 0 2.002690 0.123995 2.638398 25 1 0 0.309553 -0.994745 -0.266403 26 6 0 0.604565 1.086310 -0.668451 27 6 0 0.884926 2.344694 -0.125112 28 6 0 1.401827 3.370275 -0.922523 29 6 0 1.642196 3.153207 -2.276714 30 6 0 1.363422 1.900497 -2.833471 31 6 0 0.852052 0.880932 -2.036677 32 1 0 0.633901 -0.091053 -2.473442 33 1 0 1.552328 1.721736 -3.888510 34 1 0 2.048955 3.946358 -2.897827 35 1 0 1.617553 4.337417 -0.476371 36 1 0 0.705525 2.525246 0.930893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524439 0.000000 3 C 2.766495 1.390881 0.000000 4 C 3.887614 2.366309 1.399529 0.000000 5 C 4.170993 2.747599 2.449723 1.405982 0.000000 6 C 3.511372 2.434372 2.875841 2.450039 1.399453 7 C 2.140489 1.388788 2.435308 2.748878 2.366750 8 C 1.625812 2.139424 3.509623 4.170541 3.888131 9 C 2.674897 3.357547 4.687769 5.268536 4.829029 10 C 3.511521 3.820271 4.950987 5.320647 4.770164 11 C 4.733986 5.177818 6.283534 6.639237 6.053756 12 C 5.237943 5.988645 7.219460 7.715000 7.162791 13 C 4.719976 5.708686 7.047282 7.685266 7.207247 14 C 3.495864 4.515432 5.891760 6.580212 6.167733 15 H 3.531045 4.702965 6.090591 6.873580 6.544761 16 H 5.508707 6.617071 7.978159 8.673112 8.214832 17 H 6.286331 7.043011 8.246750 8.719161 8.144705 18 H 5.528614 5.784718 6.743480 6.963113 6.339889 19 H 3.564108 3.437646 4.353329 4.532453 3.946092 20 H 2.238549 2.807807 4.103793 4.722673 4.384295 21 H 4.294896 3.429287 3.962695 3.437912 2.172299 22 H 5.250473 3.833967 3.418996 2.151101 1.086763 23 H 4.857049 3.361955 2.155236 1.086804 2.150495 24 H 3.198444 2.179127 1.086693 2.172581 3.437768 25 H 1.095934 2.188488 3.255905 4.405167 4.743745 26 C 1.507439 2.642030 3.590349 4.818502 5.258032 27 C 2.546645 3.076251 3.681310 4.788412 5.310069 28 C 3.828351 4.469049 4.976105 6.070291 6.633170 29 C 4.323466 5.302519 5.953862 7.157900 7.710217 30 C 3.803153 5.065457 5.902355 7.184126 7.680775 31 C 2.514540 3.896238 4.863135 6.141870 6.575664 32 H 2.697433 4.185979 5.238188 6.502820 6.867051 33 H 4.664868 6.013047 6.878583 8.183694 8.670941 34 H 5.409816 6.364863 6.955744 8.141546 8.716280 35 H 4.696767 5.095003 5.411651 6.369474 6.953930 36 H 2.761931 2.720536 3.080900 3.999213 4.523100 6 7 8 9 10 6 C 0.000000 7 C 1.391059 0.000000 8 C 2.768515 1.525256 0.000000 9 C 3.595422 2.633156 1.505617 0.000000 10 C 3.634485 3.034274 2.537830 1.399918 0.000000 11 C 4.936268 4.428556 3.819495 2.430401 1.396218 12 C 5.949505 5.280235 4.319710 2.814935 2.420370 13 C 5.929068 5.063052 3.805543 2.433537 2.787220 14 C 4.897244 3.902410 2.517701 1.403776 2.409141 15 H 5.298394 4.213145 2.709358 2.156279 3.395213 16 H 6.918672 6.017403 4.668216 3.414551 3.873793 17 H 6.949381 6.340426 5.405978 3.901236 3.406046 18 H 5.350121 5.045686 4.687464 3.409936 2.151340 19 H 2.974053 2.648470 2.743078 2.151821 1.087376 20 H 3.242736 2.188989 1.095835 2.142164 3.369217 21 H 1.086875 2.179518 3.202393 3.724192 3.645787 22 H 2.154158 3.361717 4.857224 5.696693 5.508392 23 H 3.418797 3.835256 5.249969 6.339226 6.325823 24 H 3.962505 3.429668 4.291580 5.455236 5.758058 25 H 4.119142 2.809880 2.240021 2.707933 3.289044 26 C 4.682798 3.362701 2.671237 3.731543 4.812477 27 C 4.926899 3.816265 3.467162 4.768567 5.874458 28 C 6.269796 5.185258 4.704113 5.900880 7.096883 29 C 7.223257 6.007406 5.238854 6.180948 7.419416 30 C 7.064010 5.733001 4.749153 5.420388 6.612212 31 C 5.909327 4.537779 3.534789 4.167514 5.286949 32 H 6.116349 4.726200 3.595763 3.839589 4.836241 33 H 8.005022 6.647740 5.554719 6.013016 7.175357 34 H 8.252965 7.064505 6.288188 7.199387 8.461890 35 H 6.716547 5.784417 5.480813 6.766819 7.952809 36 H 4.308763 3.420636 3.491554 4.945072 5.936581 11 12 13 14 15 11 C 0.000000 12 C 1.394542 0.000000 13 C 2.411957 1.397345 0.000000 14 C 2.782800 2.417836 1.393444 0.000000 15 H 3.870328 3.401698 2.151289 1.087532 0.000000 16 H 3.398715 2.157759 1.086608 2.151419 2.473461 17 H 2.157379 1.086312 2.158241 3.402748 4.298784 18 H 1.086724 2.155767 3.399548 3.869477 4.957007 19 H 2.156423 3.404640 3.874561 3.395123 4.293916 20 H 4.534230 4.808278 4.043887 2.674201 2.477271 21 H 4.797965 5.784774 5.836589 4.930626 5.390076 22 H 6.704887 7.867265 8.005563 7.032507 7.447682 23 H 7.608942 8.729452 8.746051 7.656476 7.947568 24 H 7.041937 7.927817 7.716932 6.568785 6.699354 25 H 4.335145 4.834098 4.459477 3.454802 3.671674 26 C 5.937264 6.185172 5.389520 4.122327 3.753350 27 C 7.090446 7.381041 6.539531 5.200308 4.711722 28 C 8.238243 8.370221 7.387634 6.093510 5.417923 29 C 8.404392 8.341141 7.264257 6.103181 5.331973 30 C 7.458506 7.303027 6.245165 5.211009 4.499758 31 C 6.175846 6.153079 5.222962 4.139678 3.626322 32 H 5.542178 5.427886 4.560103 3.675735 3.317195 33 H 7.866567 7.553800 6.459160 5.602763 4.867246 34 H 9.409422 9.269066 8.135502 7.023455 6.183354 35 H 9.143965 9.316726 8.332422 7.008903 6.315677 36 H 7.248235 7.699376 6.968891 5.595327 5.220439 16 17 18 19 20 16 H 0.000000 17 H 2.487982 0.000000 18 H 4.300762 2.488479 0.000000 19 H 4.961114 4.303123 2.476363 0.000000 20 H 4.739048 5.873851 5.472613 3.689412 0.000000 21 H 6.805531 6.726090 5.159000 3.059906 3.532445 22 H 9.021977 8.802196 6.875035 4.622474 5.296289 23 H 9.740829 9.713413 7.854886 5.479274 5.781807 24 H 8.604130 8.937898 7.499384 5.208634 4.854478 25 H 5.256870 5.815571 5.066438 3.397912 3.043321 26 C 5.959939 7.204555 6.823736 5.012766 2.700360 27 C 7.080921 8.425166 7.969012 5.962244 3.204130 28 C 7.769442 9.376477 9.167202 7.279646 4.275633 29 C 7.485987 9.270769 9.373756 7.760285 4.835312 30 C 6.429982 8.176134 8.424330 7.060630 4.514668 31 C 5.586543 7.073619 7.110338 5.700343 3.522433 32 H 4.898331 6.278019 6.454965 5.355816 3.782439 33 H 6.488985 8.330919 8.833728 7.719918 5.341648 34 H 8.259881 10.165541 10.394719 8.832362 5.818945 35 H 8.715867 10.338407 10.061133 8.068592 4.973980 36 H 7.609457 8.773181 8.059884 5.856110 3.254248 21 22 23 24 25 21 H 0.000000 22 H 2.499935 0.000000 23 H 4.315462 2.450128 0.000000 24 H 5.049343 4.316193 2.502012 0.000000 25 H 4.871282 5.805540 5.320266 3.543468 0.000000 26 C 5.450134 6.326063 5.684163 3.716995 2.139969 27 C 5.716294 6.307025 5.532818 3.717242 3.391589 28 C 7.012034 7.593964 6.725061 4.855876 4.547192 29 C 7.929553 8.719284 7.857153 5.784843 4.798207 30 C 7.744932 8.740242 7.971260 5.788434 4.010350 31 C 6.600011 7.652150 6.996485 4.873731 2.635591 32 H 6.750333 7.944559 7.391565 5.296295 2.406841 33 H 8.650086 9.739096 8.975162 6.734696 4.695042 34 H 8.941841 9.704696 8.793210 6.727733 5.862117 35 H 7.446120 7.833373 6.914809 5.253860 5.494261 36 H 5.131050 5.457002 4.691672 3.219350 3.739070 26 27 28 29 30 26 C 0.000000 27 C 1.399053 0.000000 28 C 2.432421 1.398165 0.000000 29 C 2.816957 2.420029 1.392382 0.000000 30 C 2.434353 2.785943 2.411108 1.398919 0.000000 31 C 1.405515 2.407855 2.782161 2.417681 1.391363 32 H 2.155235 3.392718 3.869864 3.403026 2.151300 33 H 3.416255 3.872553 3.396677 2.157562 1.086623 34 H 3.903365 3.407087 2.156960 1.086427 2.158621 35 H 3.410679 2.151992 1.086717 2.155040 3.399865 36 H 2.153748 1.086246 2.152687 3.400064 3.872154 31 32 33 34 35 31 C 0.000000 32 H 1.087708 0.000000 33 H 2.150958 2.476314 0.000000 34 H 3.401616 4.299206 2.485364 0.000000 35 H 3.868829 4.956532 4.299853 2.490479 0.000000 36 H 3.395838 4.294141 4.958765 4.299240 2.469039 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561434 0.104566 0.591248 2 6 0 0.483078 1.623883 0.494019 3 6 0 1.039432 2.801153 0.982951 4 6 0 0.495290 3.990139 0.484051 5 6 0 -0.549130 3.985879 -0.457201 6 6 0 -1.088397 2.792913 -0.951664 7 6 0 -0.533287 1.619187 -0.452401 8 6 0 -0.563447 0.099796 -0.582586 9 6 0 -1.831931 -0.667631 -0.320120 10 6 0 -2.933981 -0.074089 0.306748 11 6 0 -4.081757 -0.818140 0.586787 12 6 0 -4.144726 -2.168993 0.246229 13 6 0 -3.051730 -2.772496 -0.381240 14 6 0 -1.909269 -2.026461 -0.663908 15 1 0 -1.061852 -2.501601 -1.152631 16 1 0 -3.094203 -3.822153 -0.658973 17 1 0 -5.039290 -2.747190 0.459574 18 1 0 -4.928863 -0.336795 1.068124 19 1 0 -2.893143 0.981011 0.566524 20 1 0 -0.105990 -0.245344 -1.516645 21 1 0 -1.892248 2.797634 -1.683167 22 1 0 -0.938424 4.937177 -0.810098 23 1 0 0.880114 4.945174 0.831847 24 1 0 1.847559 2.811161 1.709402 25 1 0 0.117156 -0.275158 1.518338 26 6 0 1.846066 -0.631834 0.308745 27 6 0 2.896141 -0.054544 -0.413355 28 6 0 4.055798 -0.782369 -0.696790 29 6 0 4.180432 -2.100324 -0.265294 30 6 0 3.136647 -2.690733 0.455056 31 6 0 1.985183 -1.962856 0.738280 32 1 0 1.174424 -2.425914 1.296272 33 1 0 3.227972 -3.717391 0.799125 34 1 0 5.082496 -2.666778 -0.479151 35 1 0 4.860620 -0.310288 -1.253884 36 1 0 2.812601 0.974184 -0.751985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4010932 0.2957142 0.1817966 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1364.1080819368 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.16D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.001641 0.003239 0.003647 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.735847299 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001739642 -0.000403001 0.000418814 2 6 0.002769373 0.001883979 -0.000362947 3 6 0.000387517 -0.000182047 -0.003064550 4 6 -0.002528584 -0.000552350 0.002338451 5 6 0.002878434 0.000075857 0.001720863 6 6 -0.001194029 -0.000582769 -0.003021625 7 6 -0.002424541 0.001293733 0.000360897 8 6 0.001401046 -0.000154008 0.001600772 9 6 0.000313537 -0.000270068 -0.000958884 10 6 -0.000179120 -0.000651393 0.000451488 11 6 0.000072821 -0.000009212 0.000683518 12 6 -0.000171230 0.000439570 -0.000527116 13 6 -0.000471876 -0.000498236 0.000457260 14 6 0.000367696 0.000170646 0.000118644 15 1 -0.000083190 0.000422444 0.000080009 16 1 0.000054804 0.000012806 -0.000354629 17 1 -0.000070669 -0.000341870 -0.000114000 18 1 -0.000077592 -0.000330857 -0.000014909 19 1 -0.000022607 -0.000414973 -0.000728986 20 1 -0.000048407 0.000421695 -0.000070554 21 1 -0.000064812 0.000362727 0.000517034 22 1 -0.000288430 -0.000045241 0.000192168 23 1 0.000420898 0.000174082 0.000005500 24 1 0.000254731 -0.000098636 0.000479143 25 1 -0.000022218 -0.000255662 -0.000071070 26 6 0.000036800 -0.001244399 -0.001979650 27 6 0.000612611 0.001871688 0.000202470 28 6 -0.000914560 -0.000875472 0.002438101 29 6 0.000249755 -0.001550472 -0.002295967 30 6 0.000853725 0.002571208 -0.000352216 31 6 -0.000755884 -0.001127815 0.001870352 32 1 0.000430483 -0.000221995 -0.000142585 33 1 -0.000082787 -0.000255681 -0.000294190 34 1 0.000017031 0.000359038 0.000023710 35 1 0.000094542 0.000311267 -0.000082963 36 1 -0.000075627 -0.000304583 0.000477648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003064550 RMS 0.001033910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484059 RMS 0.000497988 Search for a local minimum. Step number 23 out of a maximum of 216 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 22 23 DE= -4.39D-04 DEPred=-8.10D-04 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 2.5632D+00 1.7242D+00 Trust test= 5.42D-01 RLast= 5.75D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00013 0.00163 0.00646 0.01589 0.01669 Eigenvalues --- 0.01950 0.02028 0.02114 0.02688 0.02753 Eigenvalues --- 0.02767 0.02774 0.02801 0.02822 0.02829 Eigenvalues --- 0.02838 0.02850 0.02855 0.02858 0.02861 Eigenvalues --- 0.02862 0.02864 0.02865 0.02867 0.02870 Eigenvalues --- 0.02879 0.02896 0.02904 0.02938 0.03756 Eigenvalues --- 0.04060 0.05435 0.05592 0.06740 0.07280 Eigenvalues --- 0.10036 0.12170 0.14962 0.15662 0.15813 Eigenvalues --- 0.15965 0.15994 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16019 0.16062 Eigenvalues --- 0.16178 0.21268 0.21599 0.21859 0.21993 Eigenvalues --- 0.22004 0.22007 0.22091 0.22186 0.23238 Eigenvalues --- 0.23497 0.24156 0.24702 0.28361 0.29046 Eigenvalues --- 0.30185 0.31596 0.32044 0.32602 0.32899 Eigenvalues --- 0.33234 0.33242 0.33246 0.33249 0.33258 Eigenvalues --- 0.33265 0.33277 0.33396 0.33408 0.33436 Eigenvalues --- 0.33585 0.33720 0.35068 0.36199 0.41125 Eigenvalues --- 0.45507 0.48261 0.50466 0.50555 0.50730 Eigenvalues --- 0.50993 0.51533 0.54124 0.56013 0.56520 Eigenvalues --- 0.56594 0.56653 0.56723 0.56794 0.57517 Eigenvalues --- 0.57572 0.62890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 RFO step: Lambda=-6.02497034D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.61159 0.15938 1.72891 -2.00000 1.05081 RFO-DIIS coefs: -0.55069 Iteration 1 RMS(Cart)= 0.12990883 RMS(Int)= 0.00962756 Iteration 2 RMS(Cart)= 0.02819756 RMS(Int)= 0.00030694 Iteration 3 RMS(Cart)= 0.00059237 RMS(Int)= 0.00006351 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00006351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88077 -0.00052 0.00047 0.00263 0.00315 2.88392 R2 3.07234 -0.00042 0.00756 -0.00149 0.00598 3.07832 R3 2.07101 0.00025 0.00021 -0.00124 -0.00103 2.06999 R4 2.84865 -0.00009 -0.00116 -0.00604 -0.00721 2.84144 R5 2.62838 -0.00050 0.00023 -0.00105 -0.00080 2.62758 R6 2.62443 0.00169 -0.00070 0.00380 0.00321 2.62764 R7 2.64473 0.00238 0.00048 0.00173 0.00222 2.64694 R8 2.05355 0.00020 -0.00090 0.00070 -0.00020 2.05335 R9 2.65692 -0.00120 -0.00050 0.00030 -0.00021 2.65671 R10 2.05376 0.00025 -0.00119 0.00114 -0.00005 2.05371 R11 2.64458 0.00248 0.00059 0.00151 0.00207 2.64666 R12 2.05368 0.00029 -0.00102 0.00098 -0.00004 2.05364 R13 2.62872 -0.00045 0.00064 -0.00142 -0.00079 2.62793 R14 2.05390 0.00010 -0.00082 0.00091 0.00009 2.05399 R15 2.88232 -0.00043 -0.00021 -0.00020 -0.00044 2.88187 R16 2.84520 0.00162 -0.00337 -0.00065 -0.00402 2.84118 R17 2.07083 0.00041 -0.00030 -0.00146 -0.00176 2.06907 R18 2.64546 0.00124 -0.00309 0.00380 0.00073 2.64620 R19 2.65275 0.00000 0.00361 -0.00196 0.00169 2.65445 R20 2.63847 0.00019 0.00352 -0.00239 0.00111 2.63958 R21 2.05484 -0.00064 0.00017 -0.00063 -0.00046 2.05438 R22 2.63530 0.00046 -0.00193 0.00276 0.00079 2.63610 R23 2.05361 0.00029 -0.00146 0.00153 0.00007 2.05368 R24 2.64060 -0.00013 0.00306 -0.00161 0.00143 2.64203 R25 2.05283 0.00034 -0.00128 0.00133 0.00005 2.05288 R26 2.63323 0.00060 -0.00287 0.00330 0.00044 2.63367 R27 2.05339 0.00032 -0.00086 0.00081 -0.00004 2.05335 R28 2.05514 0.00032 -0.00053 0.00104 0.00051 2.05565 R29 2.64383 0.00108 -0.00206 0.00307 0.00100 2.64482 R30 2.65604 -0.00069 0.00234 -0.00202 0.00031 2.65635 R31 2.64215 -0.00102 0.00387 -0.00419 -0.00032 2.64183 R32 2.05271 0.00043 -0.00158 0.00200 0.00042 2.05313 R33 2.63122 0.00200 -0.00255 0.00477 0.00223 2.63345 R34 2.05360 0.00026 -0.00067 0.00055 -0.00011 2.05349 R35 2.64357 -0.00096 0.00307 -0.00318 -0.00009 2.64348 R36 2.05305 0.00025 -0.00092 0.00080 -0.00012 2.05293 R37 2.62930 0.00183 -0.00184 0.00373 0.00190 2.63119 R38 2.05342 0.00031 -0.00146 0.00143 -0.00003 2.05339 R39 2.05547 0.00017 0.00012 0.00011 0.00024 2.05570 A1 1.49203 0.00041 -0.00374 0.00317 -0.00032 1.49171 A2 1.95890 0.00023 -0.00326 0.00171 -0.00146 1.95744 A3 2.11615 -0.00086 0.00450 0.00167 0.00615 2.12230 A4 1.90632 -0.00021 -0.01489 0.00814 -0.00678 1.89954 A5 2.04079 0.00027 0.01083 -0.00508 0.00575 2.04654 A6 1.91213 0.00022 0.00318 -0.00652 -0.00355 1.90858 A7 2.49909 0.00040 -0.00291 0.00621 0.00312 2.50220 A8 1.64859 -0.00038 0.00271 -0.00485 -0.00196 1.64662 A9 2.13549 -0.00001 0.00019 -0.00129 -0.00118 2.13431 A10 2.02445 0.00005 -0.00028 0.00050 0.00029 2.02474 A11 2.14154 0.00049 -0.00349 0.00560 0.00208 2.14362 A12 2.11720 -0.00054 0.00376 -0.00611 -0.00237 2.11483 A13 2.12339 0.00000 0.00013 0.00034 0.00049 2.12388 A14 2.08841 -0.00036 0.00046 -0.00111 -0.00065 2.08775 A15 2.07138 0.00036 -0.00058 0.00075 0.00016 2.07153 A16 2.12394 -0.00008 -0.00014 -0.00046 -0.00061 2.12334 A17 2.07240 0.00024 0.00016 0.00004 0.00021 2.07261 A18 2.08682 -0.00016 -0.00005 0.00043 0.00039 2.08721 A19 2.02493 0.00003 -0.00003 -0.00003 -0.00006 2.02487 A20 2.11659 -0.00053 0.00106 0.00058 0.00166 2.11825 A21 2.14167 0.00050 -0.00107 -0.00055 -0.00160 2.14006 A22 2.13386 0.00001 -0.00025 0.00096 0.00077 2.13463 A23 1.64687 -0.00032 -0.00104 0.00272 0.00195 1.64883 A24 2.50142 0.00032 0.00048 -0.00353 -0.00302 2.49840 A25 1.49249 0.00030 -0.00010 -0.00145 -0.00134 1.49115 A26 2.04716 -0.00060 0.00125 -0.00152 -0.00010 2.04706 A27 1.90446 0.00012 -0.01055 0.00584 -0.00469 1.89977 A28 2.10543 0.00065 0.01081 0.00279 0.01351 2.11895 A29 1.95869 -0.00049 -0.00686 0.00067 -0.00629 1.95240 A30 1.91745 0.00000 0.00262 -0.00473 -0.00232 1.91513 A31 2.12373 0.00141 0.00636 0.00194 0.00803 2.13176 A32 2.09106 -0.00097 -0.00676 -0.00310 -0.01012 2.08094 A33 2.06770 -0.00043 0.00077 0.00082 0.00148 2.06918 A34 2.10716 0.00018 -0.00169 0.00034 -0.00130 2.10587 A35 2.08152 0.00032 0.00137 -0.00220 -0.00085 2.08068 A36 2.09445 -0.00050 0.00034 0.00181 0.00212 2.09657 A37 2.09942 -0.00005 0.00125 -0.00096 0.00028 2.09971 A38 2.08702 0.00019 -0.00230 0.00292 0.00062 2.08764 A39 2.09673 -0.00014 0.00106 -0.00197 -0.00091 2.09582 A40 2.08599 -0.00006 -0.00002 0.00065 0.00060 2.08659 A41 2.09995 -0.00007 0.00165 -0.00254 -0.00090 2.09905 A42 2.09721 0.00013 -0.00160 0.00189 0.00029 2.09750 A43 2.09574 0.00022 -0.00102 0.00063 -0.00036 2.09538 A44 2.09602 -0.00008 0.00004 0.00013 0.00015 2.09617 A45 2.09137 -0.00014 0.00099 -0.00078 0.00019 2.09156 A46 2.11033 0.00014 0.00077 -0.00149 -0.00071 2.10962 A47 2.08293 -0.00025 -0.00008 -0.00304 -0.00325 2.07967 A48 2.08991 0.00011 -0.00048 0.00459 0.00398 2.09389 A49 2.13504 -0.00162 0.00170 -0.00697 -0.00520 2.12984 A50 2.08254 0.00123 -0.00105 0.00400 0.00302 2.08556 A51 2.06486 0.00040 -0.00118 0.00321 0.00206 2.06691 A52 2.10873 -0.00018 0.00175 -0.00322 -0.00149 2.10723 A53 2.08743 -0.00028 -0.00137 0.00173 0.00037 2.08780 A54 2.08700 0.00046 -0.00039 0.00147 0.00109 2.08809 A55 2.09920 0.00008 -0.00105 0.00129 0.00025 2.09944 A56 2.08524 0.00018 0.00041 -0.00054 -0.00011 2.08513 A57 2.09875 -0.00025 0.00058 -0.00075 -0.00015 2.09859 A58 2.08550 -0.00000 -0.00048 0.00123 0.00073 2.08623 A59 2.10231 -0.00024 0.00083 -0.00138 -0.00057 2.10174 A60 2.09535 0.00025 -0.00031 0.00014 -0.00019 2.09516 A61 2.09615 -0.00007 0.00109 -0.00166 -0.00056 2.09559 A62 2.09335 0.00028 -0.00104 0.00112 0.00009 2.09344 A63 2.09367 -0.00021 -0.00010 0.00055 0.00045 2.09412 A64 2.11194 -0.00022 -0.00011 -0.00083 -0.00099 2.11095 A65 2.07848 0.00030 -0.00070 -0.00030 -0.00101 2.07747 A66 2.09275 -0.00008 0.00086 0.00117 0.00201 2.09476 D1 -3.07540 -0.00027 0.02321 -0.00617 0.01698 -3.05842 D2 0.05708 -0.00002 0.00969 0.00358 0.01321 0.07029 D3 1.30645 -0.00022 0.04079 -0.01636 0.02452 1.33097 D4 -1.84426 0.00003 0.02728 -0.00661 0.02075 -1.82350 D5 -0.99998 0.00010 0.03503 -0.00977 0.02520 -0.97478 D6 2.13250 0.00035 0.02152 -0.00003 0.02143 2.15393 D7 -0.05197 -0.00002 -0.00872 -0.00336 -0.01213 -0.06410 D8 -2.18684 -0.00080 -0.02147 -0.00539 -0.02689 -2.21373 D9 1.90252 -0.00043 -0.01663 -0.00283 -0.01949 1.88303 D10 1.90269 0.00034 -0.01409 0.00000 -0.01415 1.88854 D11 -0.23218 -0.00043 -0.02684 -0.00203 -0.02891 -0.26110 D12 -2.42600 -0.00006 -0.02200 0.00054 -0.02152 -2.44752 D13 -2.19739 0.00067 -0.01456 -0.00584 -0.02040 -2.21779 D14 1.95092 -0.00011 -0.02731 -0.00787 -0.03516 1.91576 D15 -0.24290 0.00026 -0.02247 -0.00531 -0.02776 -0.27066 D16 -0.33196 -0.00027 -0.07617 0.10897 0.03283 -0.29913 D17 2.85200 -0.00038 -0.06597 0.10210 0.03612 2.88812 D18 1.44526 -0.00008 -0.06991 0.11060 0.04064 1.48590 D19 -1.65396 -0.00020 -0.05972 0.10373 0.04393 -1.61003 D20 -2.65774 0.00003 -0.07939 0.11210 0.03278 -2.62496 D21 0.52622 -0.00009 -0.06919 0.10523 0.03607 0.56229 D22 -3.13062 0.00029 -0.00554 0.00926 0.00374 -3.12689 D23 0.00997 0.00016 -0.00073 0.00299 0.00226 0.01223 D24 0.02172 -0.00001 0.01043 -0.00224 0.00818 0.02990 D25 -3.12086 -0.00013 0.01523 -0.00851 0.00669 -3.11417 D26 3.11893 -0.00012 -0.00242 -0.00660 -0.00896 3.10997 D27 -0.06084 0.00002 -0.01043 -0.00381 -0.01425 -0.07509 D28 -0.02913 0.00006 -0.01194 0.00037 -0.01158 -0.04071 D29 3.07429 0.00020 -0.01995 0.00316 -0.01688 3.05742 D30 -0.00242 -0.00005 -0.00316 0.00218 -0.00098 -0.00340 D31 3.13304 0.00004 -0.00051 -0.00123 -0.00172 3.13132 D32 3.14015 0.00007 -0.00786 0.00835 0.00047 3.14062 D33 -0.00757 0.00016 -0.00520 0.00494 -0.00026 -0.00784 D34 -0.01059 0.00005 -0.00294 -0.00033 -0.00328 -0.01387 D35 3.13789 0.00006 -0.00108 -0.00081 -0.00187 3.13602 D36 3.13708 -0.00004 -0.00560 0.00305 -0.00255 3.13453 D37 0.00237 -0.00003 -0.00373 0.00257 -0.00114 0.00123 D38 0.00437 0.00001 0.00196 -0.00155 0.00041 0.00477 D39 -3.13590 0.00008 0.00349 -0.00437 -0.00087 -3.13678 D40 3.13902 0.00000 0.00003 -0.00107 -0.00102 3.13800 D41 -0.00125 0.00008 0.00157 -0.00389 -0.00230 -0.00355 D42 0.01487 -0.00006 0.00523 0.00155 0.00680 0.02167 D43 -3.06297 -0.00027 0.01879 -0.00342 0.01535 -3.04763 D44 -3.12807 -0.00014 0.00366 0.00441 0.00810 -3.11996 D45 0.07728 -0.00034 0.01722 -0.00056 0.01665 0.09392 D46 0.05704 -0.00002 0.00970 0.00368 0.01332 0.07036 D47 2.13773 -0.00038 0.01414 0.00163 0.01566 2.15340 D48 -1.84246 -0.00024 0.02129 -0.00208 0.01925 -1.82320 D49 -3.13861 0.00015 -0.00180 0.00792 0.00609 -3.13251 D50 -1.05791 -0.00021 0.00264 0.00587 0.00844 -1.04947 D51 1.24508 -0.00007 0.00979 0.00216 0.01203 1.25711 D52 1.54342 -0.00006 -0.08271 -0.15376 -0.23656 1.30686 D53 -1.55760 -0.00014 -0.07793 -0.14348 -0.22147 -1.77907 D54 -0.23205 -0.00046 -0.09104 -0.15256 -0.24353 -0.47559 D55 2.95011 -0.00054 -0.08626 -0.14228 -0.22844 2.72167 D56 -2.55239 -0.00038 -0.09404 -0.15110 -0.24517 -2.79757 D57 0.62977 -0.00046 -0.08926 -0.14082 -0.23008 0.39969 D58 -3.09831 -0.00011 0.00301 0.01299 0.01602 -3.08229 D59 0.05439 -0.00026 -0.00029 0.01834 0.01808 0.07247 D60 0.00324 -0.00005 -0.00199 0.00276 0.00076 0.00400 D61 -3.12725 -0.00019 -0.00529 0.00811 0.00283 -3.12442 D62 3.09503 0.00020 -0.00309 -0.01187 -0.01491 3.08012 D63 -0.04069 0.00001 0.00416 -0.02371 -0.01948 -0.06018 D64 -0.00729 0.00008 0.00146 -0.00195 -0.00052 -0.00782 D65 3.14017 -0.00011 0.00871 -0.01379 -0.00510 3.13507 D66 0.00195 0.00000 0.00067 -0.00137 -0.00069 0.00126 D67 -3.13461 -0.00008 0.00106 0.00024 0.00128 -3.13333 D68 3.13236 0.00015 0.00396 -0.00678 -0.00280 3.12956 D69 -0.00421 0.00007 0.00435 -0.00518 -0.00082 -0.00503 D70 -0.00318 0.00001 0.00125 -0.00088 0.00037 -0.00282 D71 -3.13646 -0.00007 0.00344 -0.00144 0.00201 -3.13445 D72 3.13335 0.00009 0.00086 -0.00248 -0.00161 3.13174 D73 0.00007 0.00001 0.00306 -0.00303 0.00003 0.00010 D74 -0.00083 0.00002 -0.00181 0.00168 -0.00013 -0.00096 D75 -3.13174 -0.00007 -0.00071 0.00294 0.00222 -3.12952 D76 3.13246 0.00010 -0.00400 0.00221 -0.00178 3.13068 D77 0.00155 0.00001 -0.00290 0.00347 0.00057 0.00212 D78 0.00615 -0.00006 0.00046 -0.00025 0.00021 0.00636 D79 -3.14133 0.00013 -0.00684 0.01161 0.00480 -3.13653 D80 3.13709 0.00003 -0.00062 -0.00150 -0.00214 3.13495 D81 -0.01040 0.00022 -0.00792 0.01036 0.00245 -0.00795 D82 -3.10287 0.00001 0.00588 0.00219 0.00796 -3.09491 D83 0.04641 -0.00001 0.00698 0.00454 0.01143 0.05784 D84 -0.00323 0.00014 -0.00429 0.00902 0.00472 0.00149 D85 -3.13714 0.00013 -0.00319 0.01137 0.00819 -3.12895 D86 3.10149 -0.00008 -0.00538 -0.00243 -0.00795 3.09354 D87 -0.03527 -0.00019 -0.00197 -0.01188 -0.01396 -0.04922 D88 0.00056 -0.00014 0.00415 -0.00878 -0.00460 -0.00404 D89 -3.13620 -0.00025 0.00756 -0.01823 -0.01060 3.13639 D90 0.00338 -0.00007 -0.00001 -0.00213 -0.00216 0.00122 D91 -3.13482 -0.00006 0.00393 -0.00319 0.00074 -3.13408 D92 3.13730 -0.00005 -0.00111 -0.00448 -0.00564 3.13166 D93 -0.00091 -0.00005 0.00283 -0.00554 -0.00273 -0.00364 D94 -0.00079 -0.00002 0.00456 -0.00522 -0.00065 -0.00144 D95 -3.13565 -0.00003 0.00595 -0.00265 0.00330 -3.13235 D96 3.13739 -0.00003 0.00057 -0.00415 -0.00358 3.13381 D97 0.00253 -0.00004 0.00196 -0.00158 0.00038 0.00290 D98 -0.00186 0.00003 -0.00470 0.00546 0.00078 -0.00108 D99 -3.13689 0.00004 -0.00021 0.00412 0.00391 -3.13298 D100 3.13303 0.00004 -0.00606 0.00290 -0.00316 3.12987 D101 -0.00200 0.00005 -0.00157 0.00156 -0.00003 -0.00203 D102 0.00198 0.00006 0.00029 0.00162 0.00189 0.00387 D103 3.13870 0.00017 -0.00317 0.01114 0.00794 -3.13654 D104 3.13701 0.00004 -0.00420 0.00296 -0.00124 3.13576 D105 -0.00946 0.00016 -0.00766 0.01248 0.00481 -0.00465 Item Value Threshold Converged? Maximum Force 0.002484 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.751946 0.001800 NO RMS Displacement 0.153581 0.001200 NO Predicted change in Energy=-3.330717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001507 -0.036826 0.188855 2 6 0 0.032041 0.021170 1.713552 3 6 0 0.881487 0.126083 2.809365 4 6 0 0.266236 0.106424 4.067556 5 6 0 -1.128060 -0.008510 4.206122 6 6 0 -1.972998 -0.092639 3.092325 7 6 0 -1.349283 -0.061483 1.849788 8 6 0 -1.619439 -0.019431 0.349475 9 6 0 -2.392013 -1.110518 -0.338377 10 6 0 -2.424601 -2.422267 0.150614 11 6 0 -3.094190 -3.427492 -0.550985 12 6 0 -3.739972 -3.136630 -1.752770 13 6 0 -3.715855 -1.830139 -2.249946 14 6 0 -3.051050 -0.827613 -1.546160 15 1 0 -3.037170 0.189414 -1.931878 16 1 0 -4.225415 -1.591275 -3.179441 17 1 0 -4.266169 -3.917471 -2.294561 18 1 0 -3.115272 -4.438132 -0.151977 19 1 0 -1.931816 -2.649795 1.092552 20 1 0 -1.996072 0.957829 0.030217 21 1 0 -3.050785 -0.176933 3.204895 22 1 0 -1.554523 -0.024160 5.205567 23 1 0 0.875801 0.175009 4.964668 24 1 0 1.959951 0.216145 2.712033 25 1 0 0.308515 -1.016344 -0.193467 26 6 0 0.621733 1.043491 -0.653241 27 6 0 0.938858 2.302320 -0.130168 28 6 0 1.463544 3.305383 -0.950509 29 6 0 1.677298 3.064341 -2.306319 30 6 0 1.364716 1.810202 -2.841356 31 6 0 0.845062 0.811876 -2.021604 32 1 0 0.606660 -0.164629 -2.437513 33 1 0 1.536198 1.612371 -3.895952 34 1 0 2.092924 3.839462 -2.943995 35 1 0 1.709033 4.273042 -0.521327 36 1 0 0.785157 2.498707 0.927293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526105 0.000000 3 C 2.769111 1.390457 0.000000 4 C 3.890363 2.367161 1.400702 0.000000 5 C 4.173147 2.749476 2.450984 1.405870 0.000000 6 C 3.511683 2.436010 2.876802 2.450483 1.400551 7 C 2.141014 1.390485 2.435632 2.748925 2.367288 8 C 1.628977 2.142368 3.510964 4.170820 3.887840 9 C 2.675766 3.371523 4.706725 5.287672 4.844014 10 C 3.402616 3.801086 4.949067 5.383058 4.894322 11 C 4.650518 5.176362 6.302845 6.716543 6.179416 12 C 5.232337 6.017904 7.267479 7.774528 7.219114 13 C 4.794007 5.760502 7.110484 7.714801 7.189981 14 C 3.599128 4.566356 5.945165 6.587156 6.120259 15 H 3.712445 4.768388 6.151363 6.849276 6.431090 16 H 5.623931 6.683359 8.055778 8.693450 8.163657 17 H 6.280113 7.074777 8.300527 8.786977 8.208933 18 H 5.403885 5.768115 6.750977 7.063430 6.524078 19 H 3.373724 3.372896 4.309016 4.612898 4.161337 20 H 2.237147 2.797176 4.086051 4.705639 4.373264 21 H 4.293321 3.430330 3.963714 3.439055 2.174326 22 H 5.252503 3.835806 3.420308 2.151112 1.086742 23 H 4.859800 3.362343 2.155866 1.086777 2.150472 24 H 3.204048 2.179866 1.086586 2.172131 3.437816 25 H 1.095390 2.188514 3.263501 4.406667 4.736651 26 C 1.503626 2.644728 3.591483 4.826013 5.270853 27 C 2.540080 3.070060 3.657890 4.784900 5.330619 28 C 3.821788 4.464581 4.958165 6.070244 6.655009 29 C 4.318728 5.303502 5.952891 7.167054 7.728152 30 C 3.801582 5.071868 5.916114 7.200179 7.693411 31 C 2.513565 3.903538 4.879539 6.157156 6.584133 32 H 2.698213 4.194765 5.262107 6.519608 6.868152 33 H 4.664845 6.021706 6.899201 8.203545 8.681539 34 H 5.405033 6.365481 6.953986 8.150719 8.735319 35 H 4.689879 5.087770 5.382900 6.363978 6.980656 36 H 2.754692 2.706211 3.029987 3.981652 4.549424 6 7 8 9 10 6 C 0.000000 7 C 1.390643 0.000000 8 C 2.766512 1.525023 0.000000 9 C 3.602966 2.641179 1.503490 0.000000 10 C 3.779520 3.101097 2.541939 1.400307 0.000000 11 C 5.064783 4.487586 3.821073 2.430354 1.396806 12 C 5.988574 5.305690 4.316598 2.814716 2.421443 13 C 5.881863 5.053378 3.798764 2.434031 2.789380 14 C 4.818498 3.874975 2.509203 1.404673 2.411308 15 H 5.143406 4.148845 2.694095 2.155296 3.396012 16 H 6.830398 5.992123 4.659941 3.415279 3.875918 17 H 6.993319 6.368084 5.402852 3.901038 3.406741 18 H 5.541985 5.126484 4.691896 3.410405 2.152278 19 H 3.246511 2.759005 2.751101 2.151444 1.087131 20 H 3.237363 2.183615 1.094905 2.137918 3.409279 21 H 1.086923 2.178245 3.197965 3.722947 3.842169 22 H 2.155367 3.362257 4.856529 5.711119 5.662200 23 H 3.419497 3.835284 5.250147 6.360305 6.388553 24 H 3.963339 3.430972 4.295254 5.477648 5.722446 25 H 4.105479 2.799097 2.237326 2.706053 3.092723 26 C 4.696028 3.372096 2.675462 3.717736 4.683782 27 C 4.959757 3.839711 3.487903 4.773418 5.806326 28 C 6.300864 5.204753 4.716899 5.894083 7.009717 29 C 7.241308 6.016993 5.237497 6.153174 7.277704 30 C 7.068925 5.733745 4.736469 5.376665 6.420639 31 C 5.908627 4.534929 3.519496 4.124016 5.086149 32 H 6.102370 4.713524 3.569860 3.780624 4.580816 33 H 8.003594 6.643894 5.535745 5.958298 6.952765 34 H 8.272261 7.074357 6.286465 7.169813 8.318287 35 H 6.758328 5.810645 5.501123 6.770138 7.897190 36 H 4.360030 3.458527 3.529445 4.972207 5.926362 11 12 13 14 15 11 C 0.000000 12 C 1.394963 0.000000 13 C 2.413394 1.398100 0.000000 14 C 2.784171 2.418442 1.393678 0.000000 15 H 3.871967 3.404200 2.154154 1.087803 0.000000 16 H 3.400021 2.158510 1.086585 2.151725 2.477740 17 H 2.157237 1.086340 2.159118 3.403504 4.302149 18 H 1.086759 2.155620 3.400559 3.870882 4.958663 19 H 2.158041 3.406214 3.876457 3.396444 4.293029 20 H 4.557928 4.794249 3.991186 2.604947 2.350354 21 H 4.967359 5.814914 5.738527 4.795405 5.149838 22 H 6.862299 7.929824 7.969793 6.962108 7.292941 23 H 7.691637 8.797516 8.783768 7.669178 7.929306 24 H 7.033329 7.979015 7.811740 6.658211 6.821865 25 H 4.185673 4.828797 4.592050 3.626579 3.958476 26 C 5.814485 6.140590 5.442599 4.217543 3.968870 27 C 7.019495 7.355709 6.575487 5.265062 4.849672 28 C 8.140281 8.319840 7.408664 6.149636 5.561365 29 C 8.245738 8.252592 7.283215 6.171096 5.534584 30 C 7.249902 7.191245 6.278061 5.304205 4.778148 31 C 5.970986 6.056857 5.275827 4.253665 3.932841 32 H 5.282192 5.309884 4.636080 3.822682 3.695742 33 H 7.617711 7.415134 6.491862 5.702446 5.176686 34 H 9.243445 9.171017 8.146656 7.084914 6.376919 35 H 9.075795 9.279620 8.346637 7.051621 6.418108 36 H 7.235640 7.708213 7.006630 5.647908 5.302629 16 17 18 19 20 16 H 0.000000 17 H 2.489148 0.000000 18 H 4.301459 2.487231 0.000000 19 H 4.962961 4.304502 2.479430 0.000000 20 H 4.665812 5.858881 5.513820 3.761335 0.000000 21 H 6.643783 6.761124 5.424995 3.439350 3.532518 22 H 8.938561 8.874842 7.114940 4.894201 5.286163 23 H 9.770807 9.792071 7.961771 5.554774 5.762749 24 H 8.731265 8.995406 7.458065 5.097272 4.836564 25 H 5.459222 5.810238 4.840731 3.056320 3.042781 26 C 6.067827 7.155184 6.653170 4.817548 2.706909 27 C 7.150374 8.394206 7.865758 5.853140 3.232212 28 C 7.830048 9.316958 9.031348 7.153091 4.294389 29 C 7.568298 9.169004 9.159532 7.565011 4.836367 30 C 6.552397 8.050595 8.145228 6.799583 4.501929 31 C 5.729351 6.968925 6.836837 5.421456 3.507608 32 H 5.092614 6.152131 6.110588 5.008120 3.758167 33 H 6.631208 8.173803 8.500713 7.421479 5.321669 34 H 8.334851 10.051360 10.170509 8.637286 5.819762 35 H 8.756338 10.292322 9.964683 7.986617 5.002264 36 H 7.661530 8.778586 8.031060 5.823773 3.303678 21 22 23 24 25 21 H 0.000000 22 H 2.502964 0.000000 23 H 4.317261 2.450342 0.000000 24 H 5.050237 4.315899 2.500287 0.000000 25 H 4.851636 5.796975 5.324237 3.562050 0.000000 26 C 5.464616 6.340473 5.690318 3.714889 2.133639 27 C 5.760780 6.332419 5.521484 3.670540 3.378589 28 C 7.055003 7.621802 6.718185 4.817056 4.537017 29 C 7.951988 8.741393 7.864979 5.777195 4.794758 30 C 7.746128 8.754417 7.990426 5.808222 4.014503 31 C 6.593304 7.660872 7.015307 4.899509 2.640521 32 H 6.724122 7.943999 7.414855 5.337997 2.418687 33 H 8.640836 9.750305 9.000707 6.767162 4.703801 34 H 8.966494 9.728660 8.800941 6.718390 5.859042 35 H 7.506189 7.868549 6.898137 5.193841 5.481472 36 H 5.202016 5.490227 4.659205 3.126584 3.720064 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.431701 1.397995 0.000000 29 C 2.816154 2.421075 1.393561 0.000000 30 C 2.434690 2.788202 2.412599 1.398870 0.000000 31 C 1.405680 2.409927 2.783404 2.418115 1.392368 32 H 2.154857 3.394117 3.871229 3.404369 2.153531 33 H 3.416877 3.874787 3.398117 2.157558 1.086608 34 H 3.902488 3.407682 2.157625 1.086364 2.158406 35 H 3.410223 2.151725 1.086658 2.155960 3.400980 36 H 2.154634 1.086470 2.153387 3.401780 3.874615 31 32 33 34 35 31 C 0.000000 32 H 1.087832 0.000000 33 H 2.152125 2.479680 0.000000 34 H 3.402094 4.300959 2.485176 0.000000 35 H 3.870005 4.957814 4.300829 2.490920 0.000000 36 H 3.397790 4.295013 4.961184 4.300552 2.469880 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563240 0.109496 0.591752 2 6 0 0.568100 1.630803 0.470935 3 6 0 1.198057 2.784164 0.925121 4 6 0 0.704013 3.993505 0.419769 5 6 0 -0.362762 4.030761 -0.495148 6 6 0 -0.974105 2.859387 -0.959567 7 6 0 -0.466539 1.666051 -0.457358 8 6 0 -0.569648 0.149316 -0.578096 9 6 0 -1.861629 -0.571854 -0.311298 10 6 0 -2.834939 -0.060457 0.555881 11 6 0 -3.993027 -0.789430 0.836058 12 6 0 -4.194677 -2.041298 0.254608 13 6 0 -3.230745 -2.561378 -0.614320 14 6 0 -2.078020 -1.830525 -0.896130 15 1 0 -1.331143 -2.234438 -1.576089 16 1 0 -3.383924 -3.530634 -1.080953 17 1 0 -5.098648 -2.604812 0.467735 18 1 0 -4.740931 -0.372926 1.505543 19 1 0 -2.685967 0.919737 1.001841 20 1 0 -0.127984 -0.216442 -1.510818 21 1 0 -1.795694 2.893538 -1.670360 22 1 0 -0.711475 4.996012 -0.852497 23 1 0 1.147113 4.931722 0.743026 24 1 0 2.023642 2.765141 1.631319 25 1 0 0.097637 -0.229370 1.523559 26 6 0 1.798502 -0.705839 0.326708 27 6 0 2.895816 -0.186032 -0.369370 28 6 0 4.008230 -0.985200 -0.649115 29 6 0 4.038610 -2.316372 -0.237933 30 6 0 2.948273 -2.847865 0.458858 31 6 0 1.842784 -2.049006 0.738870 32 1 0 0.997295 -2.461790 1.284889 33 1 0 2.968224 -3.882704 0.789655 34 1 0 4.905522 -2.936923 -0.446659 35 1 0 4.851911 -0.558481 -1.184781 36 1 0 2.887227 0.853009 -0.686762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3933908 0.2982349 0.1829839 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.2424734381 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.10D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999725 -0.003300 -0.002396 0.023085 Ang= -2.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.735913920 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002471839 -0.001497986 0.001690269 2 6 0.001531267 0.001933420 -0.000975374 3 6 0.000279268 -0.000630534 -0.002161743 4 6 -0.002513197 -0.000491159 0.001696614 5 6 0.002565143 0.000102850 0.001003092 6 6 -0.000809039 -0.000817632 -0.002775424 7 6 -0.001197931 0.000506119 0.000660261 8 6 0.003148783 -0.000571947 0.001763384 9 6 -0.000456901 0.001626228 -0.003489011 10 6 -0.000663212 -0.000649276 0.000147456 11 6 0.000662557 0.000570851 0.001514748 12 6 -0.000266133 0.001506337 -0.000801743 13 6 -0.000784509 -0.001321818 0.000634071 14 6 0.000525321 -0.001010884 0.001161885 15 1 -0.000016407 -0.000151735 -0.000214405 16 1 0.000007368 -0.000019715 -0.000397728 17 1 0.000027336 -0.000276774 -0.000210812 18 1 0.000049246 -0.000270973 -0.000008863 19 1 0.000087099 -0.000546231 -0.000148678 20 1 -0.000438891 0.000619331 -0.000012432 21 1 -0.000022157 0.000476677 0.000655843 22 1 -0.000322291 -0.000078997 0.000176116 23 1 0.000422964 0.000211096 0.000021603 24 1 0.000327643 -0.000209533 0.000295237 25 1 -0.000011548 -0.000962968 0.000245929 26 6 -0.000080411 0.000896353 -0.001798241 27 6 0.000830752 0.001866573 -0.000664038 28 6 -0.000437734 -0.000950814 0.001751719 29 6 0.000026866 -0.001432693 -0.001396304 30 6 0.000816486 0.001807313 0.000352330 31 6 -0.000340258 -0.000655722 0.001929272 32 1 0.000046349 0.000086178 -0.000353922 33 1 -0.000145936 -0.000284374 -0.000279585 34 1 -0.000090847 0.000447732 -0.000031156 35 1 0.000124714 0.000392672 -0.000143317 36 1 -0.000409924 -0.000217965 0.000162946 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489011 RMS 0.001062766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002862401 RMS 0.000507347 Search for a local minimum. Step number 24 out of a maximum of 216 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 23 24 DE= -6.66D-05 DEPred=-3.33D-04 R= 2.00D-01 Trust test= 2.00D-01 RLast= 5.93D-01 DXMaxT set to 1.72D+00 ITU= 0 1 1 1 1 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00031 0.00187 0.00686 0.01555 0.01668 Eigenvalues --- 0.01937 0.02013 0.02159 0.02606 0.02754 Eigenvalues --- 0.02766 0.02774 0.02803 0.02823 0.02831 Eigenvalues --- 0.02838 0.02848 0.02855 0.02859 0.02861 Eigenvalues --- 0.02862 0.02864 0.02865 0.02866 0.02869 Eigenvalues --- 0.02879 0.02887 0.02910 0.02944 0.03751 Eigenvalues --- 0.04021 0.05362 0.05573 0.06764 0.07295 Eigenvalues --- 0.10098 0.12164 0.14454 0.15656 0.15844 Eigenvalues --- 0.15966 0.15991 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16007 0.16022 0.16045 Eigenvalues --- 0.16136 0.21256 0.21771 0.21990 0.22002 Eigenvalues --- 0.22004 0.22050 0.22092 0.22628 0.23268 Eigenvalues --- 0.23574 0.24249 0.25187 0.28412 0.29097 Eigenvalues --- 0.30203 0.31344 0.32041 0.32593 0.32961 Eigenvalues --- 0.33234 0.33242 0.33246 0.33249 0.33258 Eigenvalues --- 0.33265 0.33277 0.33391 0.33405 0.33437 Eigenvalues --- 0.33540 0.33722 0.34907 0.35624 0.41628 Eigenvalues --- 0.45363 0.48148 0.50477 0.50490 0.50622 Eigenvalues --- 0.50992 0.51789 0.54169 0.56037 0.56520 Eigenvalues --- 0.56594 0.56650 0.56720 0.56875 0.57399 Eigenvalues --- 0.57550 0.62023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 RFO step: Lambda=-7.68876800D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85835 -0.03560 0.23051 -1.23630 1.07748 RFO-DIIS coefs: -0.00386 0.10941 Iteration 1 RMS(Cart)= 0.15939633 RMS(Int)= 0.00969701 Iteration 2 RMS(Cart)= 0.02610927 RMS(Int)= 0.00024083 Iteration 3 RMS(Cart)= 0.00051635 RMS(Int)= 0.00004285 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88392 -0.00117 -0.00215 0.00058 -0.00160 2.88232 R2 3.07832 -0.00144 -0.00857 -0.00657 -0.01509 3.06323 R3 2.06999 0.00077 0.00009 0.00115 0.00124 2.07122 R4 2.84144 0.00181 0.00228 0.00203 0.00431 2.84575 R5 2.62758 -0.00046 -0.00579 0.00225 -0.00355 2.62404 R6 2.62764 0.00069 0.00487 -0.00067 0.00415 2.63179 R7 2.64694 0.00169 0.00636 -0.00045 0.00591 2.65285 R8 2.05335 0.00028 0.00082 -0.00027 0.00055 2.05390 R9 2.65671 -0.00134 -0.00644 0.00105 -0.00540 2.65131 R10 2.05371 0.00027 0.00055 -0.00007 0.00048 2.05419 R11 2.64666 0.00165 0.00645 -0.00024 0.00621 2.65287 R12 2.05364 0.00029 0.00044 0.00016 0.00061 2.05425 R13 2.62793 -0.00068 -0.00575 0.00250 -0.00325 2.62468 R14 2.05399 0.00005 0.00027 -0.00024 0.00003 2.05401 R15 2.88187 -0.00030 -0.00016 0.00184 0.00171 2.88358 R16 2.84118 0.00165 0.00469 0.00348 0.00817 2.84935 R17 2.06907 0.00071 0.00179 0.00112 0.00291 2.07198 R18 2.64620 0.00105 -0.00143 0.00302 0.00157 2.64777 R19 2.65445 -0.00074 0.00034 -0.00176 -0.00144 2.65301 R20 2.63958 -0.00106 -0.00064 -0.00083 -0.00147 2.63811 R21 2.05438 0.00003 -0.00057 -0.00040 -0.00097 2.05340 R22 2.63610 0.00057 -0.00073 0.00190 0.00118 2.63728 R23 2.05368 0.00025 0.00064 -0.00019 0.00046 2.05413 R24 2.64203 -0.00119 -0.00094 -0.00122 -0.00215 2.63988 R25 2.05288 0.00029 0.00062 0.00003 0.00064 2.05353 R26 2.63367 0.00070 -0.00002 0.00159 0.00157 2.63524 R27 2.05335 0.00033 0.00039 0.00036 0.00075 2.05410 R28 2.05565 -0.00007 0.00048 -0.00015 0.00033 2.05598 R29 2.64482 0.00099 0.00275 0.00058 0.00333 2.64816 R30 2.65635 -0.00108 -0.00293 -0.00090 -0.00383 2.65252 R31 2.64183 -0.00097 -0.00354 -0.00033 -0.00386 2.63797 R32 2.05313 0.00018 0.00109 -0.00014 0.00095 2.05408 R33 2.63345 0.00093 0.00274 0.00145 0.00419 2.63764 R34 2.05349 0.00032 0.00025 0.00042 0.00067 2.05415 R35 2.64348 -0.00101 -0.00304 -0.00051 -0.00356 2.63992 R36 2.05293 0.00030 0.00048 0.00008 0.00056 2.05349 R37 2.63119 0.00092 0.00195 0.00203 0.00397 2.63517 R38 2.05339 0.00030 0.00068 -0.00007 0.00061 2.05400 R39 2.05570 0.00005 0.00047 0.00026 0.00073 2.05643 A1 1.49171 0.00061 0.00254 0.00047 0.00295 1.49466 A2 1.95744 -0.00039 -0.00109 0.00310 0.00196 1.95940 A3 2.12230 -0.00057 -0.00335 -0.00841 -0.01191 2.11039 A4 1.89954 -0.00028 0.00308 0.00296 0.00603 1.90557 A5 2.04654 -0.00023 -0.00633 0.00538 -0.00094 2.04560 A6 1.90858 0.00074 0.00480 -0.00161 0.00318 1.91175 A7 2.50220 0.00029 -0.00010 -0.00021 -0.00030 2.50190 A8 1.64662 -0.00032 -0.00078 0.00005 -0.00080 1.64582 A9 2.13431 0.00003 0.00092 0.00023 0.00115 2.13545 A10 2.02474 -0.00007 0.00014 -0.00019 -0.00006 2.02468 A11 2.14362 0.00036 0.00276 0.00062 0.00338 2.14699 A12 2.11483 -0.00029 -0.00289 -0.00043 -0.00332 2.11150 A13 2.12388 -0.00003 -0.00066 0.00023 -0.00044 2.12344 A14 2.08775 -0.00034 -0.00367 0.00012 -0.00354 2.08422 A15 2.07153 0.00037 0.00431 -0.00033 0.00399 2.07553 A16 2.12334 0.00003 0.00007 0.00019 0.00025 2.12359 A17 2.07261 0.00023 0.00346 -0.00055 0.00292 2.07553 A18 2.08721 -0.00025 -0.00352 0.00035 -0.00316 2.08405 A19 2.02487 -0.00006 0.00048 -0.00007 0.00042 2.02529 A20 2.11825 -0.00065 -0.00505 -0.00265 -0.00768 2.11057 A21 2.14006 0.00071 0.00451 0.00272 0.00725 2.14731 A22 2.13463 0.00012 -0.00066 -0.00026 -0.00095 2.13367 A23 1.64883 -0.00037 -0.00277 -0.00223 -0.00505 1.64378 A24 2.49840 0.00026 0.00416 0.00252 0.00662 2.50502 A25 1.49115 0.00009 0.00298 0.00160 0.00445 1.49560 A26 2.04706 0.00018 -0.00366 -0.00077 -0.00453 2.04252 A27 1.89977 0.00001 0.00395 0.00309 0.00698 1.90675 A28 2.11895 -0.00039 -0.00547 0.00087 -0.00469 2.11425 A29 1.95240 -0.00004 0.00343 -0.00130 0.00215 1.95455 A30 1.91513 0.00015 0.00017 -0.00228 -0.00197 1.91316 A31 2.13176 -0.00216 -0.00154 -0.00355 -0.00500 2.12676 A32 2.08094 0.00286 0.00273 0.00537 0.00819 2.08913 A33 2.06918 -0.00069 -0.00095 -0.00119 -0.00211 2.06707 A34 2.10587 0.00044 0.00129 0.00055 0.00185 2.10772 A35 2.08068 0.00030 0.00175 0.00219 0.00398 2.08466 A36 2.09657 -0.00075 -0.00310 -0.00272 -0.00577 2.09080 A37 2.09971 -0.00010 -0.00041 -0.00015 -0.00056 2.09915 A38 2.08764 0.00011 0.00073 0.00012 0.00085 2.08849 A39 2.09582 -0.00001 -0.00032 0.00004 -0.00027 2.09555 A40 2.08659 -0.00002 -0.00022 -0.00032 -0.00054 2.08605 A41 2.09905 -0.00003 -0.00096 0.00066 -0.00030 2.09876 A42 2.09750 0.00005 0.00118 -0.00031 0.00087 2.09837 A43 2.09538 0.00008 0.00045 0.00021 0.00065 2.09603 A44 2.09617 -0.00009 -0.00038 0.00024 -0.00013 2.09604 A45 2.09156 0.00001 -0.00006 -0.00040 -0.00045 2.09111 A46 2.10962 0.00028 -0.00019 0.00090 0.00072 2.11034 A47 2.07967 0.00009 0.00106 0.00031 0.00142 2.08110 A48 2.09389 -0.00037 -0.00098 -0.00121 -0.00215 2.09174 A49 2.12984 -0.00028 0.00284 -0.00646 -0.00370 2.12614 A50 2.08556 0.00042 -0.00278 0.00633 0.00349 2.08905 A51 2.06691 -0.00013 -0.00012 0.00070 0.00054 2.06745 A52 2.10723 0.00017 -0.00075 0.00045 -0.00027 2.10696 A53 2.08780 -0.00046 -0.00099 -0.00169 -0.00268 2.08512 A54 2.08809 0.00029 0.00172 0.00125 0.00296 2.09106 A55 2.09944 -0.00008 0.00067 -0.00061 0.00007 2.09952 A56 2.08513 0.00034 0.00111 0.00137 0.00248 2.08762 A57 2.09859 -0.00026 -0.00177 -0.00078 -0.00255 2.09605 A58 2.08623 -0.00010 0.00008 -0.00012 -0.00004 2.08619 A59 2.10174 -0.00020 -0.00168 -0.00086 -0.00253 2.09921 A60 2.09516 0.00031 0.00159 0.00101 0.00261 2.09777 A61 2.09559 0.00017 -0.00082 0.00074 -0.00010 2.09549 A62 2.09344 0.00020 0.00234 0.00021 0.00256 2.09600 A63 2.09412 -0.00038 -0.00150 -0.00095 -0.00244 2.09168 A64 2.11095 -0.00002 0.00090 -0.00117 -0.00022 2.11074 A65 2.07747 0.00038 0.00050 0.00176 0.00231 2.07977 A66 2.09476 -0.00036 -0.00154 -0.00060 -0.00209 2.09267 D1 -3.05842 -0.00034 -0.02351 -0.00815 -0.03168 -3.09010 D2 0.07029 -0.00005 -0.01293 0.00086 -0.01208 0.05821 D3 1.33097 -0.00025 -0.02775 -0.01170 -0.03950 1.29146 D4 -1.82350 0.00004 -0.01718 -0.00269 -0.01991 -1.84341 D5 -0.97478 -0.00036 -0.03035 -0.00352 -0.03388 -1.00866 D6 2.15393 -0.00007 -0.01977 0.00549 -0.01429 2.13965 D7 -0.06410 0.00002 0.01170 -0.00072 0.01098 -0.05312 D8 -2.21373 0.00036 0.01741 -0.00243 0.01497 -2.19876 D9 1.88303 0.00001 0.01651 -0.00141 0.01515 1.89818 D10 1.88854 -0.00020 0.01155 0.00287 0.01440 1.90294 D11 -0.26110 0.00015 0.01726 0.00116 0.01839 -0.24271 D12 -2.44752 -0.00021 0.01636 0.00218 0.01856 -2.42895 D13 -2.21779 0.00038 0.01590 0.00739 0.02325 -2.19454 D14 1.91576 0.00073 0.02161 0.00567 0.02724 1.94301 D15 -0.27066 0.00038 0.02071 0.00670 0.02742 -0.24324 D16 -0.29913 -0.00034 -0.17589 0.00592 -0.16998 -0.46911 D17 2.88812 -0.00047 -0.17038 -0.00898 -0.17937 2.70875 D18 1.48590 -0.00007 -0.17957 0.00498 -0.17454 1.31137 D19 -1.61003 -0.00020 -0.17407 -0.00992 -0.18393 -1.79396 D20 -2.62496 0.00000 -0.17601 0.01183 -0.16424 -2.78919 D21 0.56229 -0.00012 -0.17051 -0.00306 -0.17362 0.38867 D22 -3.12689 0.00024 0.00512 0.00836 0.01355 -3.11334 D23 0.01223 0.00011 0.00370 0.00733 0.01106 0.02329 D24 0.02990 -0.00011 -0.00737 -0.00227 -0.00957 0.02033 D25 -3.11417 -0.00023 -0.00880 -0.00329 -0.01206 -3.12623 D26 3.10997 -0.00001 0.00290 -0.00127 0.00156 3.11153 D27 -0.07509 0.00007 0.01388 -0.00070 0.01326 -0.06182 D28 -0.04071 0.00019 0.01039 0.00509 0.01540 -0.02531 D29 3.05742 0.00028 0.02137 0.00565 0.02710 3.08451 D30 -0.00340 -0.00002 0.00038 -0.00119 -0.00081 -0.00421 D31 3.13132 0.00007 0.00201 0.00176 0.00379 3.13511 D32 3.14062 0.00011 0.00178 -0.00018 0.00162 -3.14094 D33 -0.00784 0.00019 0.00341 0.00277 0.00622 -0.00162 D34 -0.01387 0.00006 0.00396 0.00207 0.00601 -0.00786 D35 3.13602 0.00006 0.00135 0.00327 0.00463 3.14066 D36 3.13453 -0.00003 0.00231 -0.00085 0.00147 3.13599 D37 0.00123 -0.00002 -0.00029 0.00035 0.00009 0.00132 D38 0.00477 0.00002 -0.00135 0.00054 -0.00082 0.00396 D39 -3.13678 0.00011 0.00364 0.00170 0.00542 -3.13136 D40 3.13800 0.00002 0.00129 -0.00068 0.00060 3.13860 D41 -0.00355 0.00011 0.00628 0.00049 0.00683 0.00328 D42 0.02167 -0.00015 -0.00562 -0.00401 -0.00959 0.01208 D43 -3.04763 -0.00027 -0.02393 -0.00470 -0.02857 -3.07620 D44 -3.11996 -0.00024 -0.01083 -0.00520 -0.01597 -3.13593 D45 0.09392 -0.00035 -0.02914 -0.00588 -0.03495 0.05897 D46 0.07036 -0.00006 -0.01296 0.00081 -0.01219 0.05817 D47 2.15340 0.00011 -0.01708 0.00115 -0.01589 2.13751 D48 -1.82320 -0.00011 -0.01847 -0.00309 -0.02162 -1.84482 D49 -3.13251 0.00004 0.00256 0.00139 0.00389 -3.12863 D50 -1.04947 0.00022 -0.00156 0.00174 0.00019 -1.04929 D51 1.25711 0.00000 -0.00295 -0.00251 -0.00554 1.25157 D52 1.30686 0.00014 0.24104 0.00426 0.24539 1.55225 D53 -1.77907 -0.00017 0.22200 -0.00919 0.21289 -1.56618 D54 -0.47559 0.00014 0.24379 0.00211 0.24581 -0.22977 D55 2.72167 -0.00017 0.22474 -0.01134 0.21332 2.93499 D56 -2.79757 0.00043 0.24375 0.00592 0.24967 -2.54790 D57 0.39969 0.00011 0.22470 -0.00753 0.21717 0.61686 D58 -3.08229 -0.00043 -0.02042 -0.01209 -0.03247 -3.11476 D59 0.07247 -0.00047 -0.02777 -0.01380 -0.04151 0.03096 D60 0.00400 -0.00000 -0.00152 0.00147 -0.00006 0.00394 D61 -3.12442 -0.00004 -0.00888 -0.00023 -0.00910 -3.13352 D62 3.08012 0.00032 0.02080 0.01295 0.03382 3.11394 D63 -0.06018 0.00028 0.01765 0.01237 0.03005 -0.03013 D64 -0.00782 0.00007 0.00246 0.00007 0.00254 -0.00527 D65 3.13507 0.00003 -0.00069 -0.00051 -0.00123 3.13385 D66 0.00126 -0.00003 0.00009 -0.00122 -0.00113 0.00013 D67 -3.13333 -0.00010 -0.00338 -0.00273 -0.00614 -3.13946 D68 3.12956 0.00002 0.00743 0.00054 0.00802 3.13758 D69 -0.00503 -0.00006 0.00396 -0.00097 0.00301 -0.00202 D70 -0.00282 -0.00001 0.00047 -0.00061 -0.00015 -0.00296 D71 -3.13445 -0.00012 -0.00187 -0.00396 -0.00584 -3.14029 D72 3.13174 0.00007 0.00396 0.00092 0.00488 3.13662 D73 0.00010 -0.00004 0.00163 -0.00244 -0.00081 -0.00071 D74 -0.00096 0.00008 0.00047 0.00214 0.00261 0.00164 D75 -3.12952 -0.00013 -0.00427 -0.00234 -0.00662 -3.13614 D76 3.13068 0.00019 0.00281 0.00550 0.00829 3.13897 D77 0.00212 -0.00002 -0.00194 0.00101 -0.00093 0.00119 D78 0.00636 -0.00011 -0.00197 -0.00188 -0.00383 0.00253 D79 -3.13653 -0.00006 0.00124 -0.00129 -0.00004 -3.13658 D80 3.13495 0.00009 0.00277 0.00260 0.00537 3.14032 D81 -0.00795 0.00014 0.00599 0.00319 0.00916 0.00122 D82 -3.09491 -0.00015 0.00599 -0.01209 -0.00596 -3.10088 D83 0.05784 -0.00025 0.00599 -0.01313 -0.00703 0.05081 D84 0.00149 -0.00001 0.00062 0.00279 0.00339 0.00488 D85 -3.12895 -0.00011 0.00061 0.00176 0.00233 -3.12662 D86 3.09354 0.00012 -0.00730 0.01301 0.00588 3.09942 D87 -0.04922 0.00014 -0.00391 0.01081 0.00698 -0.04224 D88 -0.00404 -0.00000 -0.00192 -0.00115 -0.00308 -0.00712 D89 3.13639 0.00002 0.00146 -0.00336 -0.00198 3.13440 D90 0.00122 0.00003 0.00250 -0.00347 -0.00095 0.00027 D91 -3.13408 -0.00007 -0.00263 -0.00078 -0.00339 -3.13748 D92 3.13166 0.00012 0.00250 -0.00246 0.00008 3.13174 D93 -0.00364 0.00002 -0.00263 0.00024 -0.00236 -0.00601 D94 -0.00144 -0.00004 -0.00429 0.00244 -0.00187 -0.00331 D95 -3.13235 -0.00016 -0.00577 -0.00060 -0.00638 -3.13873 D96 3.13381 0.00007 0.00086 -0.00027 0.00061 3.13442 D97 0.00290 -0.00005 -0.00061 -0.00331 -0.00391 -0.00100 D98 -0.00108 0.00003 0.00301 -0.00081 0.00218 0.00110 D99 -3.13298 -0.00007 -0.00183 -0.00047 -0.00229 -3.13526 D100 3.12987 0.00015 0.00447 0.00221 0.00665 3.13653 D101 -0.00203 0.00005 -0.00037 0.00255 0.00219 0.00016 D102 0.00387 -0.00001 0.00012 0.00018 0.00032 0.00419 D103 -3.13654 -0.00003 -0.00319 0.00240 -0.00079 -3.13733 D104 3.13576 0.00009 0.00493 -0.00016 0.00480 3.14057 D105 -0.00465 0.00007 0.00163 0.00207 0.00369 -0.00096 Item Value Threshold Converged? Maximum Force 0.002862 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.808040 0.001800 NO RMS Displacement 0.177757 0.001200 NO Predicted change in Energy=-2.576679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003094 -0.031665 0.141636 2 6 0 0.070043 -0.011861 1.665012 3 6 0 0.950641 0.038081 2.737489 4 6 0 0.368929 -0.008921 4.014257 5 6 0 -1.020598 -0.095857 4.187759 6 6 0 -1.899307 -0.130823 3.093498 7 6 0 -1.310373 -0.079258 1.836674 8 6 0 -1.611568 -0.016042 0.342106 9 6 0 -2.397887 -1.105898 -0.341571 10 6 0 -2.651231 -2.335927 0.279747 11 6 0 -3.354638 -3.341002 -0.386540 12 6 0 -3.816862 -3.132736 -1.686788 13 6 0 -3.573752 -1.909482 -2.316115 14 6 0 -2.872229 -0.906547 -1.647800 15 1 0 -2.689203 0.046314 -2.139993 16 1 0 -3.933946 -1.735434 -3.326807 17 1 0 -4.365410 -3.914906 -2.204649 18 1 0 -3.542869 -4.287762 0.113245 19 1 0 -2.298144 -2.505060 1.293382 20 1 0 -2.003561 0.963402 0.043409 21 1 0 -2.974482 -0.188769 3.242073 22 1 0 -1.423207 -0.130385 5.196926 23 1 0 1.007625 0.020439 4.893374 24 1 0 2.028638 0.104805 2.615961 25 1 0 0.298361 -0.999117 -0.276064 26 6 0 0.599550 1.079804 -0.676415 27 6 0 0.742150 2.377808 -0.167871 28 6 0 1.259398 3.402253 -0.962636 29 6 0 1.642680 3.146059 -2.280079 30 6 0 1.508855 1.855348 -2.797498 31 6 0 0.994329 0.833179 -2.000640 32 1 0 0.894932 -0.172177 -2.405112 33 1 0 1.809975 1.644315 -3.820342 34 1 0 2.047768 3.943133 -2.897661 35 1 0 1.365791 4.401663 -0.548565 36 1 0 0.454730 2.584007 0.859930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525259 0.000000 3 C 2.766393 1.388580 0.000000 4 C 3.890515 2.368183 1.403828 0.000000 5 C 4.172595 2.749692 2.450920 1.403014 0.000000 6 C 3.509835 2.435788 2.877060 2.451031 1.403838 7 C 2.141121 1.392681 2.436683 2.750795 2.368934 8 C 1.620994 2.139606 3.507949 4.172183 3.891615 9 C 2.668801 3.363625 4.690623 5.275592 4.840655 10 C 3.513022 3.837392 4.964866 5.336936 4.790557 11 C 4.739571 5.198124 6.301841 6.658433 6.074778 12 C 5.244483 6.006867 7.235841 7.731816 7.179974 13 C 4.724017 5.720803 7.057057 7.696134 7.218602 14 C 3.492768 4.520193 5.893846 6.585569 6.175719 15 H 3.525208 4.700520 6.085916 6.872410 6.545602 16 H 5.512216 6.627284 7.986253 8.682557 8.224628 17 H 6.293998 7.062668 8.265061 8.737589 8.163074 18 H 5.535808 5.808997 6.766921 6.987742 6.366756 19 H 3.565313 3.458679 4.371226 4.554903 3.976657 20 H 2.236442 2.807235 4.103851 4.726706 4.389064 21 H 4.297270 3.433300 3.963919 3.436133 2.172698 22 H 5.251897 3.836438 3.422333 2.150631 1.087062 23 H 4.858321 3.361908 2.156710 1.087033 2.150606 24 H 3.204504 2.180369 1.086875 2.173200 3.436373 25 H 1.096044 2.189653 3.253115 4.403671 4.741440 26 C 1.505905 2.637118 3.586529 4.820882 5.259967 27 C 2.541012 3.085726 3.736162 4.829696 5.310162 28 C 3.821662 4.469371 5.010380 6.099058 6.630364 29 C 4.321019 5.292389 5.942594 7.155068 7.709475 30 C 3.805958 5.046845 5.852363 7.153666 7.681091 31 C 2.516377 3.873681 4.804577 6.105673 6.574141 32 H 2.704093 4.155966 5.147199 6.442952 6.865933 33 H 4.668340 5.988271 6.806143 8.135769 8.670065 34 H 5.407623 6.353846 6.943200 8.137066 8.713868 35 H 4.690908 5.104711 5.478261 6.423887 6.953798 36 H 2.750871 2.744936 3.202015 4.084167 4.520256 6 7 8 9 10 6 C 0.000000 7 C 1.388923 0.000000 8 C 2.768777 1.525925 0.000000 9 C 3.605420 2.642239 1.507813 0.000000 10 C 3.653090 3.051962 2.542962 1.401139 0.000000 11 C 4.953171 4.445298 3.824210 2.431683 1.396029 12 C 5.961512 5.293486 4.323600 2.816233 2.420921 13 C 5.935596 5.071317 3.808073 2.434590 2.787723 14 C 4.901859 3.907090 2.518330 1.403913 2.409856 15 H 5.295729 4.210798 2.706659 2.155639 3.395830 16 H 6.923499 6.023918 4.670189 3.415761 3.874685 17 H 6.962134 6.354347 5.410245 3.902912 3.406436 18 H 5.372462 5.066137 4.693602 3.412052 2.152301 19 H 3.006075 2.674952 2.751641 2.154223 1.086615 20 H 3.242104 2.187110 1.096443 2.141426 3.370594 21 H 1.086938 2.180916 3.208921 3.743807 3.672894 22 H 2.156637 3.362535 4.859819 5.707590 5.527306 23 H 3.422380 3.837508 5.251242 6.345928 6.342337 24 H 3.963876 3.433681 4.293731 5.459572 5.772022 25 H 4.115535 2.810308 2.235263 2.699157 3.285739 26 C 4.682108 3.362565 2.669701 3.724788 4.811345 27 C 4.889483 3.777330 3.395670 4.693209 5.825349 28 C 6.237970 5.153716 4.650757 5.838227 7.054307 29 C 7.222115 6.005901 5.240693 6.177632 7.419067 30 C 7.089730 5.759019 4.805856 5.482991 6.659020 31 C 5.937395 4.568279 3.605597 4.244957 5.341676 32 H 6.167997 4.781710 3.722113 3.996585 4.946267 33 H 8.044318 6.686487 5.638236 6.113233 7.249511 34 H 8.250484 7.061917 6.289824 7.196538 8.461862 35 H 6.668501 5.738455 5.401303 6.673931 7.887819 36 H 4.230912 3.341048 3.361247 4.816268 5.847167 11 12 13 14 15 11 C 0.000000 12 C 1.395589 0.000000 13 C 2.412575 1.396963 0.000000 14 C 2.783894 2.418630 1.394510 0.000000 15 H 3.871862 3.403435 2.153737 1.087978 0.000000 16 H 3.399796 2.157736 1.086982 2.152525 2.476396 17 H 2.157903 1.086680 2.158905 3.404393 4.301757 18 H 1.087001 2.156218 3.399847 3.870872 4.958835 19 H 2.153397 3.403218 3.874320 3.396375 4.295405 20 H 4.531905 4.802082 4.035631 2.666736 2.465441 21 H 4.821610 5.802604 5.849224 4.943330 5.394746 22 H 6.724105 7.882209 8.014725 7.039344 7.447440 23 H 7.629294 8.747383 8.757302 7.661561 7.945782 24 H 7.061747 7.947653 7.731074 6.574267 6.699295 25 H 4.340626 4.845361 4.470328 3.455845 3.673240 26 C 5.938279 6.186359 5.388961 4.116118 3.745138 27 C 7.038201 7.311483 6.451575 5.103029 4.593398 28 C 8.191014 8.306558 7.307926 6.008790 5.314128 29 C 8.404799 8.341574 7.264363 6.099819 5.328532 30 C 7.514542 7.380916 6.343388 5.305070 4.618290 31 C 6.240402 6.242959 5.337516 4.254575 3.769215 32 H 5.672295 5.610873 4.795340 3.912074 3.600562 33 H 7.957236 7.683330 6.623949 5.757592 5.061598 34 H 9.410119 9.269737 8.135895 7.020535 6.180465 35 H 9.069596 9.215346 8.206940 6.880859 6.159926 36 H 7.153371 7.577165 6.819632 5.435194 5.032270 16 17 18 19 20 16 H 0.000000 17 H 2.489075 0.000000 18 H 4.301311 2.487615 0.000000 19 H 4.961282 4.300869 2.473882 0.000000 20 H 4.729530 5.867706 5.472574 3.698573 0.000000 21 H 6.816371 6.744297 5.187906 3.101617 3.535765 22 H 9.029619 8.818303 6.900766 4.652123 5.300181 23 H 9.750568 9.733364 7.881448 5.501472 5.786068 24 H 8.617156 8.959922 7.523292 5.223184 4.859407 25 H 5.268929 5.828552 5.071666 3.387161 3.041774 26 C 5.958416 7.206487 6.825977 5.012781 2.703309 27 C 6.983087 8.356666 7.929075 5.934732 3.095821 28 C 7.678279 9.312459 9.129931 7.255486 4.196073 29 C 7.484876 9.271465 9.374413 7.761112 4.843311 30 C 6.542015 8.255561 8.469365 7.088138 4.604713 31 C 5.713527 7.163290 7.160916 5.730166 3.630762 32 H 5.158620 6.459056 6.555474 5.414511 3.960562 33 H 6.682732 8.464678 8.905930 7.761709 5.471313 34 H 8.259007 10.166508 10.395596 8.833515 5.825972 35 H 8.571452 10.234969 10.001952 8.032435 4.850217 36 H 7.446262 8.652240 7.984958 5.802138 3.055530 21 22 23 24 25 21 H 0.000000 22 H 2.496260 0.000000 23 H 4.315986 2.454350 0.000000 24 H 5.050684 4.316472 2.497237 0.000000 25 H 4.872930 5.802768 5.316544 3.546310 0.000000 26 C 5.453212 6.328684 5.684305 3.719228 2.138436 27 C 5.659362 6.305621 5.589621 3.817239 3.407679 28 C 6.964249 7.590528 6.767046 4.926586 4.557087 29 C 7.933059 8.720112 7.850555 5.776624 4.796431 30 C 7.794558 8.743623 7.922603 5.713153 3.996361 31 C 6.654463 7.653620 6.941769 4.786787 2.610717 32 H 6.845680 7.947735 7.301897 5.154919 2.360630 33 H 8.725189 9.742389 8.899976 6.621472 4.672752 34 H 8.943821 9.703791 8.784626 6.718121 5.861658 35 H 7.367426 7.831260 6.995577 5.377413 5.511995 36 H 5.012224 5.450148 4.811055 3.421590 3.762143 26 27 28 29 30 26 C 0.000000 27 C 1.401344 0.000000 28 C 2.431274 1.395953 0.000000 29 C 2.815895 2.421278 1.395778 0.000000 30 C 2.434605 2.788501 2.412854 1.396985 0.000000 31 C 1.403655 2.410086 2.783497 2.418234 1.394471 32 H 2.154786 3.395734 3.871708 3.403741 2.154467 33 H 3.415857 3.875410 3.399994 2.157691 1.086930 34 H 3.902553 3.406851 2.158332 1.086661 2.158542 35 H 3.411483 2.151708 1.087011 2.156699 3.400278 36 H 2.154984 1.086970 2.153779 3.403936 3.875423 31 32 33 34 35 31 C 0.000000 32 H 1.088218 0.000000 33 H 2.152797 2.477866 0.000000 34 H 3.403850 4.302024 2.488463 0.000000 35 H 3.870476 4.958678 4.301719 2.488694 0.000000 36 H 3.396973 4.295443 4.962323 4.301683 2.473410 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558855 0.105035 0.587206 2 6 0 0.484320 1.625707 0.495448 3 6 0 1.034482 2.800017 0.991907 4 6 0 0.479227 3.993865 0.504925 5 6 0 -0.565589 3.992002 -0.431453 6 6 0 -1.101773 2.796397 -0.935235 7 6 0 -0.540071 1.623264 -0.448044 8 6 0 -0.567753 0.103159 -0.578286 9 6 0 -1.828598 -0.679432 -0.311226 10 6 0 -2.937906 -0.101489 0.320127 11 6 0 -4.082258 -0.856000 0.584833 12 6 0 -4.136491 -2.202608 0.222376 13 6 0 -3.038396 -2.789812 -0.410778 14 6 0 -1.897066 -2.033537 -0.675487 15 1 0 -1.045933 -2.493696 -1.173005 16 1 0 -3.072519 -3.836585 -0.701695 17 1 0 -5.027904 -2.789274 0.427511 18 1 0 -4.933363 -0.388925 1.073743 19 1 0 -2.905498 0.947343 0.602317 20 1 0 -0.115579 -0.236679 -1.517561 21 1 0 -1.904894 2.809219 -1.667537 22 1 0 -0.962804 4.942784 -0.777772 23 1 0 0.864096 4.946009 0.861210 24 1 0 1.843340 2.814432 1.717744 25 1 0 0.117837 -0.277144 1.514974 26 6 0 1.844826 -0.625139 0.302820 27 6 0 2.821987 -0.095532 -0.550665 28 6 0 3.984414 -0.813752 -0.836338 29 6 0 4.189350 -2.074428 -0.273406 30 6 0 3.224303 -2.611706 0.581920 31 6 0 2.065200 -1.891055 0.867743 32 1 0 1.317011 -2.310379 1.537518 33 1 0 3.377242 -3.590101 1.029992 34 1 0 5.095546 -2.632132 -0.493875 35 1 0 4.732357 -0.384064 -1.497809 36 1 0 2.674686 0.889467 -0.986077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3992748 0.2944069 0.1823072 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1363.1049103569 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.11D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999641 0.004501 0.000455 -0.026399 Ang= 3.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.736059765 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000587812 -0.000673657 0.000436911 2 6 -0.000321556 0.000565680 -0.000428473 3 6 0.000087648 -0.000238428 0.000093625 4 6 -0.000181683 -0.000040848 -0.000163776 5 6 0.000175287 0.000034432 -0.000126637 6 6 -0.000138774 -0.000218221 0.000097918 7 6 -0.000197041 0.000406649 -0.000556137 8 6 0.000549317 -0.000066842 0.000620253 9 6 -0.001185607 -0.000032348 0.000509321 10 6 0.000460106 -0.000351651 -0.000297027 11 6 0.000044445 0.000021211 -0.000357129 12 6 0.000077594 0.000031924 0.000123930 13 6 0.000438820 -0.000065036 0.000181005 14 6 -0.000137750 0.000053263 0.000455297 15 1 -0.000057572 -0.000043999 -0.000053529 16 1 -0.000024142 0.000076848 -0.000039017 17 1 -0.000128076 -0.000010068 -0.000024717 18 1 -0.000062261 -0.000052400 0.000051119 19 1 -0.000004553 0.000104958 -0.000000445 20 1 0.000166729 0.000129937 -0.000201817 21 1 -0.000050676 0.000014914 0.000003600 22 1 -0.000072636 -0.000028639 0.000039062 23 1 0.000094019 0.000028713 0.000036108 24 1 0.000043355 0.000053423 -0.000002699 25 1 0.000219667 -0.000133947 0.000215191 26 6 0.000825180 -0.000735014 -0.001318883 27 6 0.000327042 0.000818374 -0.000213549 28 6 -0.000337446 -0.000305463 0.000627288 29 6 0.000050025 -0.000654850 -0.000435971 30 6 0.000109818 0.000812536 0.000122961 31 6 -0.000306528 0.000108037 0.000763745 32 1 0.000073794 0.000316947 -0.000067175 33 1 0.000039712 -0.000075539 -0.000060590 34 1 0.000025245 0.000092538 -0.000004216 35 1 0.000038220 0.000091998 -0.000056166 36 1 -0.000051910 -0.000035434 0.000030620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318883 RMS 0.000341144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126820 RMS 0.000197169 Search for a local minimum. Step number 25 out of a maximum of 216 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 22 23 24 25 DE= -1.46D-04 DEPred=-2.58D-04 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 2.8998D+00 2.1710D+00 Trust test= 5.66D-01 RLast= 7.24D-01 DXMaxT set to 2.17D+00 ITU= 1 0 1 1 1 1 0 1 1 0 0 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00084 0.00202 0.00538 0.01328 0.01710 Eigenvalues --- 0.01858 0.01983 0.02288 0.02652 0.02752 Eigenvalues --- 0.02761 0.02777 0.02794 0.02819 0.02832 Eigenvalues --- 0.02836 0.02842 0.02854 0.02856 0.02860 Eigenvalues --- 0.02863 0.02864 0.02865 0.02867 0.02873 Eigenvalues --- 0.02878 0.02882 0.02904 0.02966 0.03752 Eigenvalues --- 0.03976 0.05421 0.05627 0.07069 0.07096 Eigenvalues --- 0.10093 0.12289 0.14533 0.15503 0.15703 Eigenvalues --- 0.15956 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16012 0.16018 0.16041 Eigenvalues --- 0.16155 0.19762 0.21462 0.21872 0.22000 Eigenvalues --- 0.22004 0.22007 0.22095 0.22276 0.23495 Eigenvalues --- 0.23635 0.24332 0.25317 0.28216 0.29333 Eigenvalues --- 0.30280 0.31824 0.32041 0.32678 0.32819 Eigenvalues --- 0.33233 0.33242 0.33246 0.33249 0.33260 Eigenvalues --- 0.33265 0.33278 0.33394 0.33423 0.33438 Eigenvalues --- 0.33681 0.33738 0.34755 0.38277 0.39386 Eigenvalues --- 0.42932 0.47542 0.50435 0.50469 0.50772 Eigenvalues --- 0.50995 0.51570 0.54126 0.56058 0.56520 Eigenvalues --- 0.56610 0.56646 0.56717 0.56889 0.57448 Eigenvalues --- 0.57551 0.62018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.64012237D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29899 0.58226 -0.54569 -0.23857 -0.88098 RFO-DIIS coefs: 1.08352 -0.47042 0.17088 Iteration 1 RMS(Cart)= 0.07158461 RMS(Int)= 0.00215448 Iteration 2 RMS(Cart)= 0.00364189 RMS(Int)= 0.00003447 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00003419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88232 -0.00037 -0.00192 0.00084 -0.00110 2.88122 R2 3.06323 0.00032 0.00007 -0.00016 -0.00005 3.06318 R3 2.07122 0.00010 -0.00008 0.00050 0.00042 2.07164 R4 2.84575 0.00097 -0.00185 0.00390 0.00205 2.84780 R5 2.62404 0.00003 -0.00036 0.00041 0.00004 2.62408 R6 2.63179 -0.00006 0.00239 -0.00174 0.00063 2.63241 R7 2.65285 -0.00009 0.00289 -0.00211 0.00077 2.65362 R8 2.05390 0.00005 0.00072 -0.00054 0.00018 2.05408 R9 2.65131 -0.00005 -0.00099 0.00040 -0.00059 2.65072 R10 2.05419 0.00009 0.00085 -0.00052 0.00033 2.05452 R11 2.65287 -0.00004 0.00287 -0.00212 0.00076 2.65362 R12 2.05425 0.00006 0.00079 -0.00047 0.00032 2.05457 R13 2.62468 0.00007 -0.00097 0.00069 -0.00027 2.62441 R14 2.05401 0.00005 0.00037 -0.00030 0.00007 2.05409 R15 2.88358 -0.00073 -0.00166 -0.00004 -0.00169 2.88189 R16 2.84935 0.00025 0.00116 -0.00094 0.00022 2.84958 R17 2.07198 0.00011 -0.00047 0.00043 -0.00005 2.07193 R18 2.64777 0.00003 0.00225 -0.00010 0.00214 2.64991 R19 2.65301 -0.00045 -0.00025 -0.00178 -0.00204 2.65097 R20 2.63811 0.00012 -0.00078 -0.00056 -0.00134 2.63677 R21 2.05340 -0.00002 -0.00101 0.00120 0.00019 2.05359 R22 2.63728 -0.00019 0.00091 0.00048 0.00140 2.63868 R23 2.05413 0.00008 0.00105 -0.00076 0.00029 2.05442 R24 2.63988 -0.00010 -0.00054 -0.00096 -0.00149 2.63838 R25 2.05353 0.00008 0.00103 -0.00066 0.00037 2.05390 R26 2.63524 -0.00026 0.00129 -0.00033 0.00096 2.63620 R27 2.05410 0.00006 0.00070 -0.00036 0.00034 2.05444 R28 2.05598 -0.00002 0.00121 -0.00068 0.00053 2.05651 R29 2.64816 0.00059 0.00072 0.00082 0.00155 2.64970 R30 2.65252 -0.00058 -0.00011 -0.00170 -0.00180 2.65072 R31 2.63797 -0.00050 -0.00143 -0.00009 -0.00153 2.63644 R32 2.05408 0.00004 0.00151 -0.00145 0.00006 2.05414 R33 2.63764 0.00017 0.00217 -0.00070 0.00147 2.63911 R34 2.05415 0.00007 0.00051 -0.00012 0.00039 2.05454 R35 2.63992 -0.00059 -0.00079 -0.00078 -0.00158 2.63834 R36 2.05349 0.00008 0.00070 -0.00037 0.00033 2.05383 R37 2.63517 0.00034 0.00132 0.00019 0.00151 2.63668 R38 2.05400 0.00008 0.00111 -0.00074 0.00037 2.05437 R39 2.05643 -0.00027 0.00010 -0.00020 -0.00010 2.05634 A1 1.49466 -0.00027 0.00228 -0.00199 0.00015 1.49481 A2 1.95940 0.00001 0.00085 -0.00022 0.00059 1.95999 A3 2.11039 -0.00021 -0.00020 -0.00252 -0.00274 2.10765 A4 1.90557 0.00004 -0.00017 0.00208 0.00195 1.90752 A5 2.04560 0.00039 -0.00357 0.00276 -0.00079 2.04481 A6 1.91175 0.00002 0.00083 0.00011 0.00100 1.91276 A7 2.50190 -0.00015 0.00254 -0.00171 0.00085 2.50274 A8 1.64582 0.00016 -0.00212 0.00183 -0.00041 1.64541 A9 2.13545 -0.00002 -0.00043 -0.00013 -0.00054 2.13491 A10 2.02468 -0.00005 0.00012 -0.00034 -0.00026 2.02443 A11 2.14699 0.00003 0.00286 -0.00147 0.00138 2.14837 A12 2.11150 0.00002 -0.00296 0.00183 -0.00113 2.11037 A13 2.12344 0.00007 0.00003 0.00041 0.00044 2.12388 A14 2.08422 -0.00009 -0.00165 0.00042 -0.00121 2.08300 A15 2.07553 0.00002 0.00160 -0.00084 0.00078 2.07630 A16 2.12359 0.00004 -0.00005 0.00022 0.00016 2.12375 A17 2.07553 0.00004 0.00070 -0.00019 0.00050 2.07603 A18 2.08405 -0.00007 -0.00063 -0.00002 -0.00065 2.08339 A19 2.02529 -0.00011 -0.00018 -0.00062 -0.00079 2.02450 A20 2.11057 0.00006 -0.00111 0.00038 -0.00075 2.10982 A21 2.14731 0.00005 0.00131 0.00025 0.00154 2.14885 A22 2.13367 0.00008 0.00061 0.00047 0.00103 2.13470 A23 1.64378 -0.00000 0.00179 -0.00141 0.00022 1.64400 A24 2.50502 -0.00007 -0.00195 0.00102 -0.00099 2.50403 A25 1.49560 0.00011 -0.00124 0.00137 -0.00001 1.49559 A26 2.04252 -0.00001 -0.00435 0.00201 -0.00245 2.04008 A27 1.90675 -0.00003 0.00068 0.00099 0.00167 1.90842 A28 2.11425 -0.00010 0.00223 -0.00358 -0.00136 2.11289 A29 1.95455 -0.00006 0.00239 0.00050 0.00294 1.95749 A30 1.91316 0.00008 -0.00005 -0.00048 -0.00044 1.91272 A31 2.12676 0.00048 0.00080 -0.00219 -0.00130 2.12546 A32 2.08913 -0.00046 -0.00021 0.00153 0.00140 2.09053 A33 2.06707 -0.00003 -0.00099 0.00064 -0.00030 2.06676 A34 2.10772 -0.00004 0.00111 -0.00110 -0.00000 2.10772 A35 2.08466 -0.00008 0.00014 0.00019 0.00033 2.08499 A36 2.09080 0.00012 -0.00125 0.00090 -0.00034 2.09046 A37 2.09915 -0.00003 -0.00069 0.00059 -0.00010 2.09905 A38 2.08849 0.00002 0.00150 -0.00099 0.00051 2.08900 A39 2.09555 0.00001 -0.00081 0.00040 -0.00041 2.09514 A40 2.08605 -0.00009 0.00014 -0.00021 -0.00006 2.08599 A41 2.09876 0.00007 -0.00109 0.00094 -0.00014 2.09862 A42 2.09837 0.00002 0.00093 -0.00073 0.00020 2.09857 A43 2.09603 0.00011 0.00050 -0.00039 0.00010 2.09613 A44 2.09604 0.00001 -0.00037 0.00076 0.00040 2.09644 A45 2.09111 -0.00012 -0.00013 -0.00038 -0.00051 2.09060 A46 2.11034 0.00007 -0.00010 0.00047 0.00037 2.11071 A47 2.08110 0.00005 -0.00146 0.00136 -0.00006 2.08103 A48 2.09174 -0.00013 0.00149 -0.00183 -0.00031 2.09144 A49 2.12614 -0.00080 -0.00133 -0.00135 -0.00272 2.12342 A50 2.08905 0.00113 -0.00044 0.00314 0.00267 2.09172 A51 2.06745 -0.00033 0.00195 -0.00190 0.00003 2.06748 A52 2.10696 0.00023 -0.00170 0.00192 0.00022 2.10718 A53 2.08512 -0.00017 -0.00009 -0.00128 -0.00137 2.08375 A54 2.09106 -0.00006 0.00181 -0.00064 0.00116 2.09222 A55 2.09952 -0.00007 0.00069 -0.00092 -0.00024 2.09928 A56 2.08762 0.00013 -0.00014 0.00148 0.00133 2.08895 A57 2.09605 -0.00006 -0.00051 -0.00057 -0.00109 2.09495 A58 2.08619 -0.00005 0.00044 -0.00052 -0.00007 2.08612 A59 2.09921 -0.00003 -0.00089 -0.00004 -0.00093 2.09829 A60 2.09777 0.00008 0.00043 0.00057 0.00101 2.09877 A61 2.09549 0.00011 -0.00061 0.00093 0.00032 2.09581 A62 2.09600 0.00000 0.00122 -0.00051 0.00070 2.09670 A63 2.09168 -0.00011 -0.00058 -0.00043 -0.00102 2.09067 A64 2.11074 0.00011 -0.00077 0.00052 -0.00025 2.11049 A65 2.07977 0.00014 0.00083 0.00019 0.00101 2.08078 A66 2.09267 -0.00025 -0.00003 -0.00071 -0.00076 2.09191 D1 -3.09010 -0.00010 -0.00902 -0.00221 -0.01124 -3.10134 D2 0.05821 0.00001 -0.00147 0.00183 0.00037 0.05857 D3 1.29146 -0.00004 -0.00975 -0.00364 -0.01344 1.27802 D4 -1.84341 0.00007 -0.00220 0.00040 -0.00184 -1.84525 D5 -1.00866 0.00014 -0.01195 -0.00082 -0.01276 -1.02142 D6 2.13965 0.00025 -0.00440 0.00322 -0.00115 2.13850 D7 -0.05312 -0.00002 0.00120 -0.00162 -0.00038 -0.05350 D8 -2.19876 0.00004 0.00052 0.00124 0.00176 -2.19700 D9 1.89818 -0.00004 0.00337 -0.00056 0.00284 1.90102 D10 1.90294 -0.00010 0.00281 -0.00242 0.00041 1.90334 D11 -0.24271 -0.00004 0.00213 0.00044 0.00255 -0.24015 D12 -2.42895 -0.00012 0.00498 -0.00135 0.00363 -2.42532 D13 -2.19454 0.00028 0.00112 0.00173 0.00287 -2.19167 D14 1.94301 0.00033 0.00043 0.00459 0.00501 1.94802 D15 -0.24324 0.00025 0.00329 0.00279 0.00609 -0.23715 D16 -0.46911 0.00003 0.01555 -0.00203 0.01351 -0.45560 D17 2.70875 0.00004 0.01256 0.00149 0.01406 2.72281 D18 1.31137 -0.00018 0.01565 -0.00435 0.01136 1.32273 D19 -1.79396 -0.00017 0.01266 -0.00082 0.01191 -1.78205 D20 -2.78919 0.00021 0.01357 0.00081 0.01429 -2.77490 D21 0.38867 0.00022 0.01057 0.00433 0.01484 0.40351 D22 -3.11334 0.00009 0.00643 0.00405 0.01052 -3.10282 D23 0.02329 0.00011 0.00106 0.00736 0.00842 0.03171 D24 0.02033 -0.00004 -0.00249 -0.00072 -0.00318 0.01715 D25 -3.12623 -0.00002 -0.00787 0.00259 -0.00527 -3.13150 D26 3.11153 -0.00006 -0.00304 -0.00364 -0.00668 3.10486 D27 -0.06182 -0.00003 0.00145 -0.00193 -0.00043 -0.06225 D28 -0.02531 0.00002 0.00232 -0.00078 0.00151 -0.02381 D29 3.08451 0.00005 0.00681 0.00094 0.00775 3.09227 D30 -0.00421 0.00003 0.00071 0.00134 0.00205 -0.00216 D31 3.13511 0.00002 0.00109 0.00082 0.00190 3.13702 D32 -3.14094 0.00001 0.00597 -0.00189 0.00409 -3.13686 D33 -0.00162 0.00000 0.00635 -0.00241 0.00394 0.00232 D34 -0.00786 -0.00000 0.00130 -0.00053 0.00076 -0.00710 D35 3.14066 -0.00002 -0.00008 -0.00052 -0.00062 3.14003 D36 3.13599 0.00000 0.00093 -0.00002 0.00091 3.13690 D37 0.00132 -0.00002 -0.00046 -0.00001 -0.00048 0.00085 D38 0.00396 -0.00002 -0.00152 -0.00093 -0.00245 0.00151 D39 -3.13136 -0.00002 -0.00161 -0.00075 -0.00234 -3.13370 D40 3.13860 0.00000 -0.00010 -0.00094 -0.00106 3.13754 D41 0.00328 0.00000 -0.00019 -0.00076 -0.00095 0.00233 D42 0.01208 0.00001 -0.00022 0.00158 0.00137 0.01346 D43 -3.07620 -0.00005 -0.00800 -0.00122 -0.00918 -3.08537 D44 -3.13593 0.00000 -0.00013 0.00139 0.00125 -3.13468 D45 0.05897 -0.00005 -0.00791 -0.00141 -0.00930 0.04968 D46 0.05817 0.00001 -0.00145 0.00182 0.00038 0.05855 D47 2.13751 0.00005 -0.00715 0.00421 -0.00288 2.13463 D48 -1.84482 0.00001 -0.00176 0.00017 -0.00160 -1.84642 D49 -3.12863 0.00006 0.00515 0.00421 0.00935 -3.11928 D50 -1.04929 0.00009 -0.00054 0.00660 0.00608 -1.04320 D51 1.25157 0.00005 0.00484 0.00256 0.00737 1.25894 D52 1.55225 -0.00036 -0.12435 -0.00135 -0.12566 1.42659 D53 -1.56618 -0.00012 -0.11685 -0.00002 -0.11684 -1.68301 D54 -0.22977 -0.00043 -0.12063 -0.00231 -0.12300 -0.35277 D55 2.93499 -0.00020 -0.11314 -0.00098 -0.11417 2.82082 D56 -2.54790 -0.00033 -0.12689 0.00120 -0.12569 -2.67359 D57 0.61686 -0.00010 -0.11940 0.00252 -0.11686 0.50000 D58 -3.11476 0.00018 0.00703 0.00097 0.00793 -3.10683 D59 0.03096 0.00019 0.00925 0.00185 0.01105 0.04201 D60 0.00394 -0.00006 -0.00043 -0.00033 -0.00075 0.00319 D61 -3.13352 -0.00004 0.00179 0.00055 0.00236 -3.13116 D62 3.11394 -0.00021 -0.00635 -0.00162 -0.00804 3.10590 D63 -0.03013 -0.00016 -0.00756 0.00044 -0.00717 -0.03730 D64 -0.00527 0.00001 0.00079 -0.00030 0.00051 -0.00477 D65 3.13385 0.00006 -0.00042 0.00176 0.00137 3.13522 D66 0.00013 0.00004 -0.00000 0.00014 0.00012 0.00026 D67 -3.13946 0.00007 -0.00063 0.00165 0.00101 -3.13845 D68 3.13758 0.00003 -0.00224 -0.00074 -0.00300 3.13458 D69 -0.00202 0.00005 -0.00287 0.00077 -0.00211 -0.00412 D70 -0.00296 0.00003 0.00009 0.00067 0.00076 -0.00220 D71 -3.14029 0.00004 -0.00109 0.00108 -0.00000 -3.14030 D72 3.13662 0.00000 0.00072 -0.00084 -0.00013 3.13649 D73 -0.00071 0.00002 -0.00046 -0.00043 -0.00090 -0.00160 D74 0.00164 -0.00008 0.00029 -0.00129 -0.00100 0.00064 D75 -3.13614 -0.00000 -0.00107 0.00020 -0.00087 -3.13701 D76 3.13897 -0.00009 0.00146 -0.00170 -0.00024 3.13873 D77 0.00119 -0.00002 0.00010 -0.00021 -0.00011 0.00108 D78 0.00253 0.00006 -0.00075 0.00112 0.00037 0.00290 D79 -3.13658 0.00000 0.00047 -0.00096 -0.00050 -3.13708 D80 3.14032 -0.00001 0.00061 -0.00037 0.00024 3.14056 D81 0.00122 -0.00007 0.00182 -0.00245 -0.00063 0.00059 D82 -3.10088 -0.00003 -0.00061 0.00008 -0.00046 -3.10134 D83 0.05081 -0.00004 -0.00183 0.00040 -0.00137 0.04944 D84 0.00488 -0.00001 0.00235 -0.00330 -0.00095 0.00393 D85 -3.12662 -0.00002 0.00114 -0.00298 -0.00186 -3.12848 D86 3.09942 0.00001 -0.00055 0.00111 0.00067 3.10009 D87 -0.04224 -0.00000 0.00139 -0.00060 0.00087 -0.04138 D88 -0.00712 0.00003 -0.00322 0.00451 0.00126 -0.00586 D89 3.13440 0.00002 -0.00128 0.00280 0.00146 3.13586 D90 0.00027 -0.00002 0.00046 -0.00079 -0.00030 -0.00003 D91 -3.13748 0.00000 -0.00255 0.00253 -0.00002 -3.13749 D92 3.13174 -0.00001 0.00167 -0.00112 0.00059 3.13234 D93 -0.00601 0.00001 -0.00133 0.00220 0.00088 -0.00513 D94 -0.00331 0.00003 -0.00247 0.00375 0.00127 -0.00205 D95 -3.13873 0.00002 -0.00318 0.00236 -0.00083 -3.13957 D96 3.13442 0.00001 0.00056 0.00042 0.00098 3.13540 D97 -0.00100 -0.00000 -0.00015 -0.00097 -0.00112 -0.00212 D98 0.00110 -0.00001 0.00161 -0.00255 -0.00096 0.00014 D99 -3.13526 -0.00000 -0.00082 -0.00037 -0.00120 -3.13646 D100 3.13653 0.00000 0.00231 -0.00117 0.00113 3.13766 D101 0.00016 0.00001 -0.00012 0.00101 0.00090 0.00106 D102 0.00419 -0.00002 0.00128 -0.00160 -0.00031 0.00388 D103 -3.13733 -0.00001 -0.00065 0.00012 -0.00051 -3.13784 D104 3.14057 -0.00003 0.00371 -0.00378 -0.00007 3.14049 D105 -0.00096 -0.00002 0.00178 -0.00206 -0.00027 -0.00123 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.390003 0.001800 NO RMS Displacement 0.072113 0.001200 NO Predicted change in Energy=-1.341897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006732 -0.034822 0.146412 2 6 0 0.054647 0.000351 1.669448 3 6 0 0.926578 0.046052 2.749199 4 6 0 0.333105 0.010314 4.021358 5 6 0 -1.058182 -0.064374 4.183569 6 6 0 -1.928335 -0.098715 3.081962 7 6 0 -1.327876 -0.056213 1.830424 8 6 0 -1.616570 -0.005956 0.333810 9 6 0 -2.401790 -1.100277 -0.344237 10 6 0 -2.540457 -2.372965 0.227958 11 6 0 -3.237110 -3.382484 -0.437221 12 6 0 -3.807860 -3.137364 -1.687778 13 6 0 -3.678784 -1.873614 -2.267064 14 6 0 -2.983365 -0.865525 -1.599069 15 1 0 -2.889038 0.119149 -2.052749 16 1 0 -4.122950 -1.670834 -3.238413 17 1 0 -4.351460 -3.923659 -2.205020 18 1 0 -3.336488 -4.361988 0.023862 19 1 0 -2.105056 -2.570560 1.203832 20 1 0 -2.001328 0.971444 0.019510 21 1 0 -3.004968 -0.149295 3.222743 22 1 0 -1.470029 -0.091058 5.189423 23 1 0 0.965433 0.038880 4.905307 24 1 0 2.006530 0.099557 2.638079 25 1 0 0.293254 -1.007929 -0.259623 26 6 0 0.610001 1.067533 -0.675458 27 6 0 0.768248 2.364515 -0.166680 28 6 0 1.297794 3.382155 -0.960671 29 6 0 1.678910 3.120959 -2.278583 30 6 0 1.528580 1.832922 -2.795883 31 6 0 1.000837 0.816433 -1.999001 32 1 0 0.888516 -0.186979 -2.404776 33 1 0 1.826477 1.617502 -3.818963 34 1 0 2.093084 3.913957 -2.895698 35 1 0 1.416618 4.380814 -0.547632 36 1 0 0.481800 2.573055 0.860954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524678 0.000000 3 C 2.766245 1.388602 0.000000 4 C 3.890081 2.368358 1.404235 0.000000 5 C 4.171937 2.750161 2.451302 1.402701 0.000000 6 C 3.509144 2.436643 2.877884 2.451217 1.404238 7 C 2.140508 1.393013 2.436631 2.750178 2.368564 8 C 1.620966 2.139377 3.507764 4.171272 3.890482 9 C 2.666877 3.361605 4.686304 5.269865 4.835225 10 C 3.448670 3.800669 4.922258 5.322336 4.813895 11 C 4.688583 5.168877 6.264537 6.643526 6.091738 12 C 5.238186 6.002931 7.227434 7.723322 7.174727 13 C 4.763401 5.739893 7.075123 7.693419 7.193857 14 C 3.549241 4.545597 5.918282 6.584471 6.147119 15 H 3.628733 4.747014 6.133757 6.876688 6.502106 16 H 5.574659 6.658248 8.018536 8.682567 8.188976 17 H 6.287205 7.058550 8.255941 8.728635 8.158053 18 H 5.461379 5.765219 6.710589 6.968710 6.400260 19 H 3.457032 3.389794 4.292508 4.532549 4.031841 20 H 2.237653 2.809333 4.108551 4.731611 4.393385 21 H 4.297247 3.434583 3.964777 3.435985 2.172642 22 H 5.251319 3.837084 3.423042 2.150801 1.087231 23 H 4.857738 3.361815 2.156470 1.087208 2.150950 24 H 3.206195 2.181270 1.086972 2.172965 3.436259 25 H 1.096264 2.189720 3.250382 4.400592 4.739054 26 C 1.506989 2.635503 3.587746 4.822288 5.260626 27 C 2.540755 3.077314 3.728631 4.824030 5.306601 28 C 3.821407 4.460890 5.003051 6.092663 6.625133 29 C 4.322146 5.288041 5.941351 7.153780 7.706973 30 C 3.808247 5.046778 5.856897 7.157222 7.681394 31 C 2.518457 3.875407 4.810863 6.110681 6.575679 32 H 2.707984 4.162899 5.159380 6.453108 6.871022 33 H 4.670656 5.989759 6.813224 8.141489 8.671245 34 H 5.408929 6.349180 6.941634 8.135208 8.710546 35 H 4.690998 5.094985 5.468034 6.414900 6.947561 36 H 2.747772 2.730371 3.185756 4.071597 4.513020 6 7 8 9 10 6 C 0.000000 7 C 1.388778 0.000000 8 C 2.767334 1.525032 0.000000 9 C 3.600850 2.640551 1.507932 0.000000 10 C 3.700303 3.066853 2.543129 1.402273 0.000000 11 C 4.988054 4.455499 3.823818 2.432051 1.395320 12 C 5.959566 5.293539 4.323689 2.816355 2.420880 13 C 5.901391 5.061534 3.808598 2.434344 2.787522 14 C 4.859335 3.893205 2.518533 1.402834 2.409683 15 H 5.228353 4.188915 2.707488 2.154861 3.396140 16 H 6.872775 6.009372 4.670604 3.415287 3.874662 17 H 6.960884 6.354841 5.410516 3.903231 3.406430 18 H 5.432345 5.083098 4.693528 3.412904 2.152100 19 H 3.109441 2.705286 2.751864 2.155528 1.086714 20 H 3.244870 2.188385 1.096419 2.141194 3.393993 21 H 1.086975 2.181708 3.208446 3.740526 3.758884 22 H 2.156732 3.362186 4.858568 5.701586 5.564984 23 H 3.423071 3.837084 5.250460 6.339841 6.323437 24 H 3.964784 3.434362 4.295072 5.455923 5.709391 25 H 4.114404 2.811072 2.236860 2.697953 3.182920 26 C 4.682038 3.361192 2.669947 3.725586 4.751692 27 C 4.888019 3.773868 3.399555 4.699516 5.791976 28 C 6.234360 5.148468 4.652794 5.844580 7.019004 29 C 7.219000 6.001593 5.240456 6.181638 7.366750 30 C 7.087351 5.755944 4.802960 5.482886 6.587121 31 C 5.935800 4.566061 3.601271 4.241450 5.260454 32 H 6.168203 4.781884 3.715922 3.988239 4.844345 33 H 8.041565 6.683325 5.633446 6.110506 7.167392 34 H 8.246560 7.057013 6.289433 7.201138 8.411440 35 H 6.665496 5.733638 5.405638 6.683111 7.865972 36 H 4.228472 3.335842 3.366353 4.822960 5.830766 11 12 13 14 15 11 C 0.000000 12 C 1.396329 0.000000 13 C 2.412487 1.396173 0.000000 14 C 2.783768 2.418453 1.395016 0.000000 15 H 3.872018 3.403280 2.154236 1.088258 0.000000 16 H 3.400167 2.157420 1.087162 2.152818 2.476364 17 H 2.158648 1.086876 2.158478 3.404563 4.301879 18 H 1.087153 2.156758 3.399635 3.870899 4.959145 19 H 2.152631 3.403265 3.874207 3.396296 4.295869 20 H 4.548896 4.802155 4.017043 2.637925 2.410123 21 H 4.889042 5.803999 5.793555 4.874764 5.283589 22 H 6.753901 7.876632 7.978427 6.998114 7.382874 23 H 7.609842 8.737369 8.756100 7.662758 7.954743 24 H 7.005558 7.937117 7.763803 6.616937 6.780180 25 H 4.258347 4.836657 4.533907 3.542686 3.822642 26 C 5.887246 6.182511 5.438495 4.183545 3.878098 27 C 7.010284 7.316090 6.492260 5.153590 4.687714 28 C 8.160864 8.312672 7.355005 6.064541 5.419355 29 C 8.357789 8.343878 7.324668 6.171758 5.470650 30 C 7.448191 7.376261 6.413633 5.391811 4.796313 31 C 6.166868 6.233212 5.404356 4.343131 3.952243 32 H 5.577034 5.592388 4.870722 4.012611 3.806252 33 H 7.878829 7.674402 6.701058 5.850464 5.253633 34 H 9.364461 9.273690 8.197903 7.091898 6.319230 35 H 9.051970 9.225947 8.248481 6.927441 6.242262 36 H 7.140307 7.583277 6.846007 5.466526 5.086636 16 17 18 19 20 16 H 0.000000 17 H 2.489044 0.000000 18 H 4.301543 2.488014 0.000000 19 H 4.961345 4.300869 2.473452 0.000000 20 H 4.700742 5.868022 5.498015 3.736198 0.000000 21 H 6.731382 6.746812 5.299955 3.278470 3.538934 22 H 8.975639 8.813016 6.957552 4.736679 5.304639 23 H 9.753714 9.722541 7.855105 5.471563 5.791577 24 H 8.673983 8.947956 7.435547 5.108007 4.866213 25 H 5.368006 5.818884 4.950263 3.214873 3.043180 26 C 6.038892 7.201920 6.748594 4.913145 2.703933 27 C 7.045807 8.361062 7.882322 5.872746 3.105779 28 C 7.752759 9.318658 9.078415 7.190221 4.201962 29 C 7.585785 9.273479 9.297847 7.670659 4.842086 30 C 6.664228 8.249983 8.366406 6.970774 4.596611 31 C 5.828879 7.152482 7.051270 5.601468 3.620968 32 H 5.292596 6.438946 6.417136 5.259751 3.945923 33 H 6.822454 8.454359 8.785090 7.630550 5.459245 34 H 8.363397 10.170418 10.319658 8.745255 5.824176 35 H 8.634208 10.246069 9.967708 7.986953 4.860844 36 H 7.484592 8.658399 7.960833 5.767683 3.072313 21 22 23 24 25 21 H 0.000000 22 H 2.495447 0.000000 23 H 4.316308 2.455419 0.000000 24 H 5.051621 4.316498 2.495573 0.000000 25 H 4.872616 5.800165 5.312639 3.543800 0.000000 26 C 5.453864 6.329745 5.685894 3.723815 2.140278 27 C 5.660793 6.302980 5.583235 3.811830 3.406998 28 C 6.963178 7.586020 6.760004 4.922272 4.557785 29 C 7.930817 8.718026 7.849620 5.780119 4.800412 30 C 7.791412 8.744053 7.927424 5.723717 4.003633 31 C 6.651745 7.655204 6.948044 4.798734 2.618092 32 H 6.843216 7.952596 7.313975 5.173243 2.372757 33 H 8.720668 9.743569 8.907656 6.635508 4.681086 34 H 8.940663 9.700777 8.783137 6.721594 5.866280 35 H 7.368042 7.825865 6.985020 5.368977 5.512118 36 H 5.014657 5.444517 4.797159 3.406049 3.756952 26 27 28 29 30 26 C 0.000000 27 C 1.402162 0.000000 28 C 2.431436 1.395146 0.000000 29 C 2.815872 2.421085 1.396555 0.000000 30 C 2.434299 2.788083 2.412755 1.396151 0.000000 31 C 1.402701 2.409991 2.783746 2.418426 1.395271 32 H 2.154510 3.396124 3.871907 3.403396 2.154680 33 H 3.415246 3.875184 3.400491 2.157528 1.087125 34 H 3.902708 3.406391 2.158617 1.086838 2.158549 35 H 3.412448 2.151969 1.087217 2.156901 3.399841 36 H 2.154899 1.087002 2.153789 3.404404 3.875049 31 32 33 34 35 31 C 0.000000 32 H 1.088166 0.000000 33 H 2.153057 2.477065 0.000000 34 H 3.404662 4.302286 2.489418 0.000000 35 H 3.870937 4.959094 4.301800 2.487764 0.000000 36 H 3.396242 4.295136 4.962143 4.301940 2.475075 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556482 0.099876 0.586140 2 6 0 0.502246 1.620118 0.483357 3 6 0 1.058071 2.791547 0.980374 4 6 0 0.515494 3.988438 0.485461 5 6 0 -0.523843 3.992280 -0.456523 6 6 0 -1.068605 2.799345 -0.958544 7 6 0 -0.517992 1.623739 -0.465108 8 6 0 -0.564237 0.104128 -0.584971 9 6 0 -1.836197 -0.659273 -0.314425 10 6 0 -2.882771 -0.107515 0.438313 11 6 0 -4.033590 -0.848046 0.710611 12 6 0 -4.158522 -2.154892 0.234924 13 6 0 -3.124435 -2.714788 -0.517723 14 6 0 -1.975720 -1.971599 -0.790109 15 1 0 -1.174175 -2.410861 -1.380770 16 1 0 -3.213270 -3.729943 -0.896524 17 1 0 -5.055635 -2.730941 0.446245 18 1 0 -4.835592 -0.401995 1.293477 19 1 0 -2.796750 0.911150 0.806918 20 1 0 -0.114186 -0.250808 -1.519642 21 1 0 -1.868985 2.817482 -1.693785 22 1 0 -0.911574 4.945110 -0.808447 23 1 0 0.907238 4.938221 0.841085 24 1 0 1.860471 2.803259 1.713535 25 1 0 0.107947 -0.270485 1.515356 26 6 0 1.836573 -0.646065 0.310540 27 6 0 2.827400 -0.121544 -0.531599 28 6 0 3.984110 -0.849713 -0.811285 29 6 0 4.170960 -2.116323 -0.253475 30 6 0 3.192706 -2.648408 0.588631 31 6 0 2.037843 -1.917163 0.868547 32 1 0 1.279333 -2.333896 1.528170 33 1 0 3.330197 -3.631443 1.032003 34 1 0 5.073266 -2.681983 -0.470474 35 1 0 4.743211 -0.425031 -1.463550 36 1 0 2.692668 0.867304 -0.962412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3988412 0.2935979 0.1829106 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.9322184604 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.07D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001029 -0.000873 0.005685 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.736218275 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000046179 0.000135468 -0.000004386 2 6 -0.000397095 -0.000103681 0.000183734 3 6 -0.000023715 -0.000204449 0.000397338 4 6 0.000284668 0.000074462 -0.000337189 5 6 -0.000271430 0.000009280 -0.000223214 6 6 0.000143182 -0.000110915 0.000382770 7 6 0.000120361 0.000309922 -0.000197730 8 6 0.000147080 -0.000424538 -0.000330320 9 6 -0.000867984 -0.000030089 0.000695684 10 6 0.000240086 0.000086406 -0.000218551 11 6 -0.000089704 -0.000030127 -0.000416606 12 6 0.000126895 -0.000224073 0.000182382 13 6 0.000259455 0.000149537 -0.000104080 14 6 -0.000140811 0.000101525 0.000109545 15 1 -0.000085757 -0.000257972 0.000023619 16 1 -0.000012595 0.000028075 0.000084401 17 1 -0.000058100 0.000075631 0.000060925 18 1 -0.000014682 0.000045803 0.000026903 19 1 0.000035622 0.000153677 0.000103868 20 1 0.000162224 0.000006117 -0.000029741 21 1 -0.000008153 -0.000071444 -0.000154791 22 1 0.000019236 -0.000019427 -0.000040322 23 1 -0.000048478 -0.000026201 0.000006082 24 1 -0.000038063 0.000143827 -0.000108983 25 1 0.000056367 0.000003555 0.000172420 26 6 0.000450387 -0.000418185 -0.000443704 27 6 0.000076834 0.000155069 -0.000113976 28 6 0.000021735 0.000042027 -0.000015926 29 6 -0.000126649 -0.000043011 0.000062175 30 6 -0.000023967 -0.000001724 0.000040984 31 6 -0.000027963 0.000250127 0.000201525 32 1 0.000062419 0.000259141 -0.000033750 33 1 0.000019437 0.000000341 0.000053583 34 1 0.000037514 -0.000057966 0.000017962 35 1 -0.000016823 -0.000065976 -0.000015508 36 1 0.000034646 0.000059790 -0.000017123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867984 RMS 0.000198697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545198 RMS 0.000128965 Search for a local minimum. Step number 26 out of a maximum of 216 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 23 24 25 26 DE= -1.59D-04 DEPred=-1.34D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 3.6512D+00 8.9962D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 2.17D+00 ITU= 1 1 0 1 1 1 1 0 1 1 0 0 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00135 0.00547 0.01348 0.01697 Eigenvalues --- 0.01849 0.01981 0.02282 0.02680 0.02752 Eigenvalues --- 0.02762 0.02778 0.02793 0.02822 0.02831 Eigenvalues --- 0.02836 0.02843 0.02854 0.02855 0.02860 Eigenvalues --- 0.02863 0.02864 0.02865 0.02867 0.02872 Eigenvalues --- 0.02875 0.02881 0.02902 0.02988 0.03754 Eigenvalues --- 0.03976 0.05444 0.05629 0.07056 0.07101 Eigenvalues --- 0.09820 0.12541 0.15016 0.15498 0.15700 Eigenvalues --- 0.15954 0.15985 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16014 0.16017 0.16040 Eigenvalues --- 0.16235 0.19818 0.21440 0.21874 0.21999 Eigenvalues --- 0.22004 0.22006 0.22089 0.22273 0.23443 Eigenvalues --- 0.23615 0.24409 0.25115 0.28200 0.29496 Eigenvalues --- 0.30058 0.31829 0.32035 0.32646 0.32730 Eigenvalues --- 0.33234 0.33242 0.33246 0.33249 0.33261 Eigenvalues --- 0.33265 0.33278 0.33393 0.33418 0.33438 Eigenvalues --- 0.33657 0.33731 0.34663 0.38571 0.39383 Eigenvalues --- 0.43051 0.47494 0.50451 0.50509 0.50800 Eigenvalues --- 0.50997 0.51638 0.54119 0.56069 0.56520 Eigenvalues --- 0.56559 0.56643 0.56729 0.56881 0.57527 Eigenvalues --- 0.57683 0.62850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.49300701D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50519 -0.51429 0.11370 -0.05692 -0.03928 RFO-DIIS coefs: -0.04252 0.05826 -0.03098 0.00684 Iteration 1 RMS(Cart)= 0.05674837 RMS(Int)= 0.00130794 Iteration 2 RMS(Cart)= 0.00219480 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88122 0.00007 -0.00072 0.00057 -0.00015 2.88107 R2 3.06318 0.00046 0.00116 0.00067 0.00183 3.06501 R3 2.07164 -0.00005 0.00017 -0.00018 -0.00001 2.07163 R4 2.84780 0.00048 0.00066 0.00017 0.00083 2.84863 R5 2.62408 0.00001 0.00022 0.00023 0.00045 2.62453 R6 2.63241 -0.00029 0.00024 -0.00075 -0.00051 2.63191 R7 2.65362 -0.00033 0.00030 -0.00070 -0.00040 2.65322 R8 2.05408 -0.00002 0.00012 -0.00010 0.00002 2.05410 R9 2.65072 0.00013 -0.00008 0.00044 0.00035 2.65107 R10 2.05452 -0.00002 0.00020 -0.00013 0.00006 2.05459 R11 2.65362 -0.00030 0.00027 -0.00061 -0.00034 2.65328 R12 2.05457 -0.00004 0.00018 -0.00017 0.00002 2.05459 R13 2.62441 -0.00004 -0.00003 0.00006 0.00004 2.62445 R14 2.05409 -0.00001 0.00005 -0.00009 -0.00004 2.05405 R15 2.88189 -0.00021 -0.00116 0.00055 -0.00061 2.88129 R16 2.84958 -0.00000 -0.00031 -0.00037 -0.00068 2.84890 R17 2.07193 -0.00004 -0.00027 -0.00015 -0.00041 2.07152 R18 2.64991 -0.00029 0.00121 -0.00047 0.00074 2.65065 R19 2.65097 -0.00011 -0.00095 -0.00009 -0.00104 2.64993 R20 2.63677 0.00013 -0.00068 0.00013 -0.00055 2.63622 R21 2.05359 0.00008 0.00006 0.00021 0.00027 2.05386 R22 2.63868 -0.00027 0.00072 -0.00030 0.00042 2.63910 R23 2.05442 -0.00003 0.00019 -0.00015 0.00004 2.05446 R24 2.63838 0.00006 -0.00069 0.00020 -0.00049 2.63789 R25 2.05390 -0.00005 0.00022 -0.00024 -0.00002 2.05388 R26 2.63620 -0.00018 0.00048 -0.00009 0.00039 2.63659 R27 2.05444 -0.00006 0.00018 -0.00023 -0.00005 2.05439 R28 2.05651 -0.00025 0.00035 -0.00045 -0.00010 2.05641 R29 2.64970 0.00022 0.00055 -0.00001 0.00054 2.65024 R30 2.65072 -0.00021 -0.00062 -0.00012 -0.00074 2.64998 R31 2.63644 -0.00010 -0.00058 0.00022 -0.00036 2.63608 R32 2.05414 -0.00001 0.00008 -0.00006 0.00002 2.05415 R33 2.63911 -0.00020 0.00060 -0.00045 0.00014 2.63925 R34 2.05454 -0.00007 0.00020 -0.00027 -0.00007 2.05447 R35 2.63834 -0.00017 -0.00057 0.00013 -0.00045 2.63790 R36 2.05383 -0.00004 0.00019 -0.00018 0.00001 2.05383 R37 2.63668 -0.00011 0.00056 -0.00046 0.00010 2.63678 R38 2.05437 -0.00005 0.00023 -0.00020 0.00003 2.05440 R39 2.05634 -0.00023 -0.00008 -0.00014 -0.00022 2.05611 A1 1.49481 -0.00019 0.00009 0.00005 0.00013 1.49494 A2 1.95999 -0.00008 0.00038 -0.00060 -0.00022 1.95977 A3 2.10765 -0.00001 -0.00072 0.00038 -0.00034 2.10731 A4 1.90752 -0.00001 0.00034 -0.00043 -0.00009 1.90742 A5 2.04481 0.00031 -0.00087 0.00158 0.00071 2.04553 A6 1.91276 -0.00002 0.00067 -0.00078 -0.00010 1.91265 A7 2.50274 -0.00015 0.00068 -0.00036 0.00030 2.50305 A8 1.64541 0.00010 -0.00032 -0.00006 -0.00038 1.64503 A9 2.13491 0.00005 -0.00042 0.00043 0.00001 2.13493 A10 2.02443 -0.00003 -0.00011 -0.00017 -0.00027 2.02415 A11 2.14837 -0.00010 0.00071 -0.00082 -0.00012 2.14825 A12 2.11037 0.00013 -0.00061 0.00101 0.00040 2.11076 A13 2.12388 -0.00002 0.00026 -0.00017 0.00008 2.12396 A14 2.08300 0.00005 -0.00056 0.00061 0.00005 2.08305 A15 2.07630 -0.00004 0.00030 -0.00044 -0.00014 2.07617 A16 2.12375 0.00001 0.00005 0.00014 0.00018 2.12393 A17 2.07603 -0.00001 0.00015 -0.00026 -0.00011 2.07592 A18 2.08339 -0.00001 -0.00019 0.00012 -0.00007 2.08332 A19 2.02450 -0.00001 -0.00045 0.00007 -0.00038 2.02412 A20 2.10982 0.00017 0.00001 0.00086 0.00087 2.11069 A21 2.14885 -0.00015 0.00045 -0.00093 -0.00048 2.14836 A22 2.13470 -0.00000 0.00067 -0.00033 0.00034 2.13504 A23 1.64400 0.00016 0.00066 0.00057 0.00122 1.64522 A24 2.50403 -0.00016 -0.00120 -0.00016 -0.00138 2.50264 A25 1.49559 -0.00007 -0.00047 -0.00048 -0.00096 1.49463 A26 2.04008 0.00038 -0.00157 0.00310 0.00152 2.04160 A27 1.90842 -0.00010 0.00034 -0.00036 -0.00002 1.90840 A28 2.11289 -0.00027 -0.00024 -0.00274 -0.00298 2.10991 A29 1.95749 0.00004 0.00179 0.00011 0.00190 1.95939 A30 1.91272 0.00003 0.00008 0.00044 0.00053 1.91325 A31 2.12546 -0.00015 -0.00028 -0.00125 -0.00154 2.12393 A32 2.09053 0.00016 0.00025 0.00117 0.00140 2.09194 A33 2.06676 -0.00001 -0.00017 0.00009 -0.00009 2.06667 A34 2.10772 0.00001 -0.00001 -0.00004 -0.00004 2.10767 A35 2.08499 -0.00017 -0.00002 -0.00059 -0.00062 2.08437 A36 2.09046 0.00016 0.00002 0.00063 0.00064 2.09110 A37 2.09905 0.00001 -0.00005 0.00008 0.00003 2.09908 A38 2.08900 -0.00004 0.00031 -0.00032 -0.00001 2.08899 A39 2.09514 0.00002 -0.00026 0.00023 -0.00003 2.09511 A40 2.08599 -0.00006 0.00001 -0.00008 -0.00007 2.08592 A41 2.09862 0.00004 -0.00013 0.00011 -0.00001 2.09861 A42 2.09857 0.00002 0.00011 -0.00004 0.00008 2.09865 A43 2.09613 0.00001 0.00002 -0.00007 -0.00004 2.09609 A44 2.09644 0.00002 0.00018 0.00009 0.00027 2.09671 A45 2.09060 -0.00003 -0.00021 -0.00002 -0.00023 2.09037 A46 2.11071 0.00003 0.00020 0.00001 0.00021 2.11092 A47 2.08103 0.00009 -0.00025 0.00047 0.00021 2.08125 A48 2.09144 -0.00013 0.00005 -0.00048 -0.00043 2.09101 A49 2.12342 -0.00026 -0.00108 0.00058 -0.00050 2.12292 A50 2.09172 0.00055 0.00092 -0.00018 0.00074 2.09246 A51 2.06748 -0.00028 0.00014 -0.00037 -0.00023 2.06725 A52 2.10718 0.00015 0.00001 0.00019 0.00020 2.10738 A53 2.08375 -0.00001 -0.00058 0.00051 -0.00007 2.08368 A54 2.09222 -0.00015 0.00058 -0.00070 -0.00012 2.09209 A55 2.09928 -0.00004 -0.00008 -0.00008 -0.00016 2.09912 A56 2.08895 0.00001 0.00051 -0.00032 0.00020 2.08915 A57 2.09495 0.00004 -0.00043 0.00040 -0.00004 2.09491 A58 2.08612 -0.00003 -0.00002 -0.00003 -0.00005 2.08607 A59 2.09829 0.00004 -0.00038 0.00035 -0.00002 2.09826 A60 2.09877 -0.00001 0.00040 -0.00032 0.00007 2.09885 A61 2.09581 0.00006 0.00015 0.00000 0.00015 2.09596 A62 2.09670 -0.00003 0.00029 -0.00007 0.00023 2.09693 A63 2.09067 -0.00003 -0.00044 0.00006 -0.00038 2.09029 A64 2.11049 0.00014 -0.00020 0.00030 0.00010 2.11059 A65 2.08078 0.00007 0.00045 0.00023 0.00068 2.08146 A66 2.09191 -0.00021 -0.00025 -0.00053 -0.00078 2.09114 D1 -3.10134 -0.00005 -0.00475 -0.00005 -0.00481 -3.10615 D2 0.05857 -0.00004 0.00060 -0.00070 -0.00010 0.05847 D3 1.27802 0.00005 -0.00517 0.00043 -0.00474 1.27328 D4 -1.84525 0.00005 0.00018 -0.00022 -0.00004 -1.84529 D5 -1.02142 0.00019 -0.00591 0.00195 -0.00396 -1.02537 D6 2.13850 0.00020 -0.00056 0.00130 0.00074 2.13924 D7 -0.05350 0.00004 -0.00058 0.00066 0.00009 -0.05341 D8 -2.19700 0.00030 0.00035 0.00333 0.00368 -2.19332 D9 1.90102 0.00005 0.00118 0.00059 0.00177 1.90279 D10 1.90334 -0.00012 -0.00013 0.00002 -0.00010 1.90324 D11 -0.24015 0.00014 0.00080 0.00269 0.00348 -0.23667 D12 -2.42532 -0.00011 0.00163 -0.00005 0.00158 -2.42375 D13 -2.19167 0.00009 0.00041 -0.00017 0.00024 -2.19143 D14 1.94802 0.00035 0.00134 0.00249 0.00383 1.95185 D15 -0.23715 0.00010 0.00217 -0.00025 0.00192 -0.23523 D16 -0.45560 -0.00003 0.02056 -0.00058 0.01998 -0.43562 D17 2.72281 -0.00003 0.02126 -0.00149 0.01977 2.74258 D18 1.32273 -0.00008 0.01957 0.00086 0.02045 1.34317 D19 -1.78205 -0.00008 0.02027 -0.00005 0.02023 -1.76181 D20 -2.77490 0.00013 0.01996 0.00085 0.02080 -2.75410 D21 0.40351 0.00013 0.02066 -0.00007 0.02059 0.42410 D22 -3.10282 -0.00002 0.00502 0.00013 0.00517 -3.09765 D23 0.03171 0.00006 0.00344 0.00231 0.00575 0.03746 D24 0.01715 -0.00003 -0.00129 0.00090 -0.00038 0.01677 D25 -3.13150 0.00005 -0.00287 0.00307 0.00020 -3.13130 D26 3.10486 0.00002 -0.00372 -0.00157 -0.00530 3.09956 D27 -0.06225 0.00003 -0.00070 0.00074 0.00005 -0.06220 D28 -0.02381 0.00003 0.00006 -0.00202 -0.00199 -0.02580 D29 3.09227 0.00004 0.00307 0.00029 0.00337 3.09563 D30 -0.00216 0.00002 0.00116 0.00055 0.00171 -0.00046 D31 3.13702 0.00001 0.00089 -0.00029 0.00060 3.13761 D32 -3.13686 -0.00006 0.00270 -0.00157 0.00114 -3.13572 D33 0.00232 -0.00007 0.00244 -0.00241 0.00003 0.00235 D34 -0.00710 -0.00001 0.00018 -0.00095 -0.00077 -0.00787 D35 3.14003 -0.00002 -0.00062 -0.00117 -0.00178 3.13825 D36 3.13690 0.00000 0.00045 -0.00012 0.00033 3.13723 D37 0.00085 -0.00002 -0.00035 -0.00033 -0.00068 0.00017 D38 0.00151 0.00001 -0.00139 -0.00010 -0.00150 0.00001 D39 -3.13370 -0.00005 -0.00170 -0.00122 -0.00291 -3.13661 D40 3.13754 0.00002 -0.00059 0.00011 -0.00048 3.13706 D41 0.00233 -0.00003 -0.00090 -0.00100 -0.00189 0.00044 D42 0.01346 -0.00002 0.00129 0.00154 0.00285 0.01631 D43 -3.08537 -0.00004 -0.00387 -0.00235 -0.00619 -3.09157 D44 -3.13468 0.00004 0.00160 0.00269 0.00430 -3.13038 D45 0.04968 0.00001 -0.00356 -0.00120 -0.00475 0.04493 D46 0.05855 -0.00004 0.00062 -0.00069 -0.00008 0.05847 D47 2.13463 0.00031 -0.00164 0.00202 0.00038 2.13501 D48 -1.84642 0.00010 0.00034 -0.00012 0.00021 -1.84620 D49 -3.11928 -0.00002 0.00501 0.00259 0.00758 -3.11170 D50 -1.04320 0.00033 0.00275 0.00531 0.00805 -1.03515 D51 1.25894 0.00012 0.00473 0.00316 0.00788 1.26682 D52 1.42659 -0.00023 -0.09732 -0.00068 -0.09799 1.32859 D53 -1.68301 -0.00012 -0.08992 -0.00075 -0.09067 -1.77368 D54 -0.35277 -0.00024 -0.09536 -0.00052 -0.09589 -0.44866 D55 2.82082 -0.00012 -0.08797 -0.00059 -0.08857 2.73225 D56 -2.67359 -0.00004 -0.09802 0.00167 -0.09636 -2.76995 D57 0.50000 0.00007 -0.09063 0.00160 -0.08903 0.41097 D58 -3.10683 0.00011 0.00694 0.00065 0.00756 -3.09927 D59 0.04201 0.00012 0.00937 0.00085 0.01020 0.05220 D60 0.00319 -0.00000 -0.00038 0.00074 0.00036 0.00355 D61 -3.13116 0.00001 0.00205 0.00094 0.00300 -3.12816 D62 3.10590 -0.00013 -0.00695 -0.00073 -0.00770 3.09820 D63 -0.03730 -0.00010 -0.00613 -0.00039 -0.00653 -0.04383 D64 -0.00477 -0.00002 0.00018 -0.00077 -0.00059 -0.00536 D65 3.13522 0.00002 0.00100 -0.00043 0.00058 3.13580 D66 0.00026 0.00001 0.00009 -0.00025 -0.00017 0.00009 D67 -3.13845 0.00004 0.00078 0.00048 0.00126 -3.13719 D68 3.13458 -0.00001 -0.00236 -0.00045 -0.00281 3.13177 D69 -0.00412 0.00003 -0.00166 0.00028 -0.00139 -0.00551 D70 -0.00220 0.00001 0.00041 -0.00023 0.00018 -0.00202 D71 -3.14030 0.00006 0.00033 0.00119 0.00153 -3.13877 D72 3.13649 -0.00002 -0.00029 -0.00096 -0.00125 3.13524 D73 -0.00160 0.00002 -0.00036 0.00046 0.00009 -0.00151 D74 0.00064 -0.00003 -0.00060 0.00019 -0.00040 0.00024 D75 -3.13701 0.00003 -0.00013 0.00118 0.00105 -3.13596 D76 3.13873 -0.00008 -0.00053 -0.00122 -0.00175 3.13699 D77 0.00108 -0.00002 -0.00006 -0.00024 -0.00030 0.00078 D78 0.00290 0.00003 0.00031 0.00031 0.00061 0.00351 D79 -3.13708 -0.00000 -0.00052 -0.00003 -0.00056 -3.13764 D80 3.14056 -0.00003 -0.00016 -0.00067 -0.00083 3.13973 D81 0.00059 -0.00006 -0.00099 -0.00101 -0.00200 -0.00142 D82 -3.10134 -0.00002 0.00000 -0.00113 -0.00112 -3.10246 D83 0.04944 -0.00001 -0.00068 -0.00070 -0.00138 0.04806 D84 0.00393 -0.00000 -0.00067 -0.00022 -0.00089 0.00304 D85 -3.12848 0.00001 -0.00135 0.00020 -0.00115 -3.12963 D86 3.10009 0.00001 -0.00001 0.00131 0.00131 3.10140 D87 -0.04138 0.00000 0.00054 0.00110 0.00165 -0.03973 D88 -0.00586 0.00001 0.00071 0.00041 0.00112 -0.00474 D89 3.13586 0.00000 0.00126 0.00020 0.00145 3.13731 D90 -0.00003 -0.00001 0.00001 0.00007 0.00008 0.00005 D91 -3.13749 0.00001 -0.00004 0.00040 0.00037 -3.13713 D92 3.13234 -0.00002 0.00068 -0.00035 0.00034 3.13267 D93 -0.00513 -0.00000 0.00064 -0.00002 0.00063 -0.00450 D94 -0.00205 0.00000 0.00064 -0.00010 0.00054 -0.00151 D95 -3.13957 0.00004 -0.00026 0.00102 0.00075 -3.13881 D96 3.13540 -0.00001 0.00068 -0.00043 0.00025 3.13565 D97 -0.00212 0.00002 -0.00022 0.00068 0.00046 -0.00165 D98 0.00014 0.00001 -0.00060 0.00028 -0.00032 -0.00018 D99 -3.13646 0.00002 -0.00070 0.00072 0.00002 -3.13644 D100 3.13766 -0.00003 0.00030 -0.00083 -0.00053 3.13713 D101 0.00106 -0.00001 0.00020 -0.00040 -0.00019 0.00087 D102 0.00388 -0.00002 -0.00007 -0.00045 -0.00052 0.00336 D103 -3.13784 -0.00000 -0.00063 -0.00023 -0.00086 -3.13870 D104 3.14049 -0.00003 0.00002 -0.00088 -0.00085 3.13964 D105 -0.00123 -0.00002 -0.00053 -0.00066 -0.00119 -0.00242 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.300109 0.001800 NO RMS Displacement 0.056965 0.001200 NO Predicted change in Energy=-4.460361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008344 -0.034188 0.150606 2 6 0 0.041696 0.010881 1.673715 3 6 0 0.905521 0.057170 2.760241 4 6 0 0.301793 0.028175 4.027504 5 6 0 -1.091097 -0.042768 4.178900 6 6 0 -1.952620 -0.078984 3.070820 7 6 0 -1.341959 -0.040367 1.824079 8 6 0 -1.620435 0.000718 0.325577 9 6 0 -2.405135 -1.097343 -0.346197 10 6 0 -2.455592 -2.395919 0.181644 11 6 0 -3.146382 -3.409724 -0.482518 12 6 0 -3.799860 -3.143551 -1.687702 13 6 0 -3.758945 -1.854629 -2.222097 14 6 0 -3.069103 -0.842064 -1.554658 15 1 0 -3.043376 0.161916 -1.973648 16 1 0 -4.268504 -1.635010 -3.156967 17 1 0 -4.340127 -3.933107 -2.203445 18 1 0 -3.177677 -4.409071 -0.055584 19 1 0 -1.957360 -2.609100 1.123758 20 1 0 -1.999925 0.976322 0.000250 21 1 0 -3.030402 -0.129316 3.202443 22 1 0 -1.510844 -0.065936 5.181579 23 1 0 0.927040 0.058074 4.916472 24 1 0 1.986474 0.106764 2.657211 25 1 0 0.291716 -1.010946 -0.246501 26 6 0 0.619152 1.060867 -0.673676 27 6 0 0.799763 2.354440 -0.162883 28 6 0 1.339910 3.365857 -0.957347 29 6 0 1.709531 3.102015 -2.278084 30 6 0 1.536296 1.817947 -2.797444 31 6 0 0.997642 0.807589 -1.999974 32 1 0 0.867087 -0.192351 -2.408540 33 1 0 1.824989 1.600163 -3.822676 34 1 0 2.132693 3.889975 -2.895559 35 1 0 1.476358 4.361565 -0.542730 36 1 0 0.522059 2.564915 0.866764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524597 0.000000 3 C 2.766530 1.388839 0.000000 4 C 3.889784 2.368180 1.404025 0.000000 5 C 4.171280 2.749918 2.451340 1.402888 0.000000 6 C 3.508542 2.436653 2.878189 2.451348 1.404057 7 C 2.139879 1.392745 2.436613 2.749855 2.368147 8 C 1.621934 2.140154 3.508736 4.171328 3.889754 9 C 2.668655 3.360831 4.684368 5.265312 4.828594 10 C 3.401141 3.775634 4.895293 5.316958 4.834999 11 C 4.652137 5.149148 6.241215 6.636970 6.106505 12 C 5.236708 6.000594 7.222841 7.716670 7.167236 13 C 4.796950 5.753464 7.087729 7.687136 7.167497 14 C 3.595669 4.563658 5.935032 6.578814 6.117603 15 H 3.709762 4.779512 6.165587 6.871817 6.458106 16 H 5.625978 6.679990 8.040357 8.675852 8.151446 17 H 6.285496 7.056046 8.250897 8.721462 8.150169 18 H 5.406180 5.735052 6.674480 6.961858 6.430340 19 H 3.372812 3.341105 4.240656 4.526669 4.082936 20 H 2.238333 2.810832 4.111448 4.734518 4.396092 21 H 4.295997 3.434305 3.965074 3.436430 2.172984 22 H 5.250639 3.836847 3.422990 2.150906 1.087240 23 H 4.857668 3.361775 2.156339 1.087240 2.151060 24 H 3.206592 2.181426 1.086983 2.173024 3.436472 25 H 1.096260 2.189491 3.249327 4.398522 4.736424 26 C 1.507428 2.635559 3.589039 4.823720 5.262173 27 C 2.541035 3.072462 3.719313 4.818592 5.307828 28 C 3.821735 4.456872 4.995654 6.088231 6.626429 29 C 4.322661 5.287106 5.941568 7.154765 7.708815 30 C 3.808847 5.048819 5.863963 7.162904 7.683412 31 C 2.519046 3.878732 4.819882 6.117368 6.577570 32 H 2.709358 4.169817 5.174942 6.464585 6.873952 33 H 4.671101 5.993018 6.823565 8.149639 8.673407 34 H 5.409456 6.348063 6.941499 8.136001 8.712477 35 H 4.691237 5.089138 5.455573 6.406630 6.948652 36 H 2.747644 2.721214 3.165609 4.058799 4.513593 6 7 8 9 10 6 C 0.000000 7 C 1.388798 0.000000 8 C 2.766416 1.524711 0.000000 9 C 3.594138 2.637734 1.507572 0.000000 10 C 3.737446 3.079999 2.542061 1.402662 0.000000 11 C 5.014490 4.464180 3.822650 2.432106 1.395028 12 C 5.953772 5.291846 4.323149 2.816357 2.420840 13 C 5.867767 5.050238 3.808698 2.434191 2.787417 14 C 4.819115 3.878351 2.518770 1.402283 2.409482 15 H 5.166666 4.166350 2.708724 2.154456 3.396071 16 H 6.824211 5.993193 4.670758 3.414916 3.874526 17 H 6.955021 6.353218 5.409959 3.903219 3.406327 18 H 5.479490 5.097899 4.692177 3.413037 2.151852 19 H 3.192579 2.732683 2.749866 2.155616 1.086858 20 H 3.247200 2.189275 1.096200 2.141100 3.407719 21 H 1.086954 2.181430 3.206442 3.731069 3.820094 22 H 2.156534 3.361842 4.857696 5.693844 5.596492 23 H 3.423107 3.836788 5.250641 6.335145 6.315289 24 H 3.965103 3.434272 4.296225 5.454957 5.667786 25 H 4.112204 2.810378 2.237646 2.700076 3.106310 26 C 4.683431 3.361169 2.671736 3.729803 4.704784 27 C 4.894283 3.777578 3.411152 4.713786 5.769051 28 C 6.239697 5.150837 4.661941 5.858244 6.992939 29 C 7.220865 6.001158 5.242687 6.188479 7.322963 30 C 7.085718 5.752926 4.797971 5.481095 6.524323 31 C 5.933213 4.562471 3.593543 4.235874 5.191025 32 H 6.163358 4.776824 3.701409 3.972367 4.754467 33 H 8.038044 6.678828 5.624693 6.103801 7.094126 34 H 8.248642 7.056613 6.291900 7.208638 8.368632 35 H 6.673388 5.737743 5.418585 6.701066 7.851658 36 H 4.239352 3.343428 3.385006 4.842713 5.826291 11 12 13 14 15 11 C 0.000000 12 C 1.396549 0.000000 13 C 2.412403 1.395913 0.000000 14 C 2.783583 2.418378 1.395222 0.000000 15 H 3.871782 3.402962 2.154117 1.088206 0.000000 16 H 3.400212 2.157328 1.087135 2.152839 2.475908 17 H 2.158829 1.086865 2.158284 3.404551 4.301579 18 H 1.087174 2.156957 3.399534 3.870730 4.958925 19 H 2.152881 3.403638 3.874233 3.395924 4.295566 20 H 4.559039 4.802323 4.005904 2.620575 2.376620 21 H 4.934923 5.795792 5.738738 4.810355 5.184294 22 H 6.777751 7.867550 7.941524 6.957545 7.321055 23 H 7.600493 8.729783 8.750774 7.658650 7.952908 24 H 6.969204 7.932495 7.788745 6.648231 6.837199 25 H 4.198853 4.833845 4.585045 3.610388 3.934652 26 C 5.848246 6.183288 5.483198 4.242700 3.989004 27 C 6.992841 7.328677 6.537464 5.207955 4.780768 28 C 8.140073 8.326047 7.406172 6.123951 5.523703 29 C 8.319057 8.349194 7.380764 6.238145 5.597052 30 C 7.390190 7.370383 6.469808 5.461673 4.939076 31 C 6.104207 6.222945 5.455443 4.411131 4.092360 32 H 5.492630 5.568625 4.919156 4.079808 3.950488 33 H 7.808339 7.661583 6.758532 5.921192 5.402632 34 H 9.326147 9.280334 8.256235 7.158833 6.445156 35 H 9.042472 9.245334 8.298779 6.983049 6.333449 36 H 7.139632 7.602031 6.884797 5.510647 5.153122 16 17 18 19 20 16 H 0.000000 17 H 2.489093 0.000000 18 H 4.301616 2.488200 0.000000 19 H 4.961334 4.301261 2.473846 0.000000 20 H 4.683324 5.868161 5.512956 3.757570 0.000000 21 H 6.651473 6.738533 5.380774 3.409058 3.540954 22 H 8.921772 8.803319 7.004929 4.809675 5.307699 23 H 9.748877 9.714205 7.843814 5.460610 5.794785 24 H 8.715686 8.942729 7.377024 5.028044 4.868978 25 H 5.445720 5.815722 4.860082 3.080593 3.043311 26 C 6.109309 7.202390 6.687165 4.830926 2.705714 27 C 7.111088 8.373506 7.847078 5.821847 3.124751 28 C 7.829514 9.332227 9.037217 7.134641 4.216796 29 C 7.677808 9.278840 9.232591 7.591802 4.844527 30 C 6.763717 8.243773 8.277384 6.868785 4.586969 31 C 5.919223 7.141944 6.958986 5.492131 3.607599 32 H 5.386622 6.414857 6.298988 5.127895 3.922731 33 H 6.931101 8.440831 8.679202 7.516067 5.443703 34 H 8.459853 10.177280 10.253763 8.667262 5.826973 35 H 8.706123 10.266014 9.940896 7.947186 4.882544 36 H 7.535202 8.677057 7.948286 5.743170 3.104009 21 22 23 24 25 21 H 0.000000 22 H 2.496007 0.000000 23 H 4.316753 2.455390 0.000000 24 H 5.051935 4.316653 2.495803 0.000000 25 H 4.869184 5.797096 5.310624 3.543025 0.000000 26 C 5.455280 6.331713 5.687719 3.724875 2.140585 27 C 5.671386 6.305585 5.575782 3.796480 3.404545 28 C 6.972783 7.588835 6.753787 4.909660 4.556360 29 C 7.933765 8.720855 7.851083 5.779737 4.801455 30 C 7.787502 8.746364 7.935543 5.734463 4.007358 31 C 6.645906 7.657040 6.957297 4.812309 2.622988 32 H 6.832094 7.954900 7.329536 5.196569 2.382343 33 H 8.713105 9.745783 8.919476 6.651711 4.685919 34 H 8.944153 9.703853 8.784355 6.720664 5.867344 35 H 7.382764 7.829039 6.973139 5.348193 5.509537 36 H 5.033314 5.447173 4.779999 3.375310 3.752226 26 27 28 29 30 26 C 0.000000 27 C 1.402448 0.000000 28 C 2.431653 1.394954 0.000000 29 C 2.815907 2.420872 1.396631 0.000000 30 C 2.434073 2.787690 2.412582 1.395914 0.000000 31 C 1.402309 2.409732 2.783694 2.418372 1.395324 32 H 2.154479 3.396123 3.871740 3.402878 2.154155 33 H 3.414832 3.874804 3.400454 2.157465 1.087141 34 H 3.902745 3.406184 2.158673 1.086840 2.158383 35 H 3.412704 2.151886 1.087179 2.156917 3.399606 36 H 2.155120 1.087011 2.153549 3.404209 3.874669 31 32 33 34 35 31 C 0.000000 32 H 1.088049 0.000000 33 H 2.152886 2.475977 0.000000 34 H 3.404631 4.301666 2.489471 0.000000 35 H 3.870849 4.958892 4.301736 2.487766 0.000000 36 H 3.395963 4.295251 4.961777 4.301744 2.474937 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557923 0.095760 0.583789 2 6 0 0.516440 1.615847 0.474197 3 6 0 1.078744 2.785366 0.969084 4 6 0 0.543687 3.983867 0.470489 5 6 0 -0.496048 3.991333 -0.471313 6 6 0 -1.048068 2.800591 -0.970094 7 6 0 -0.502790 1.623199 -0.474937 8 6 0 -0.562579 0.103924 -0.588849 9 6 0 -1.843450 -0.642855 -0.315975 10 6 0 -2.835853 -0.120474 0.526471 11 6 0 -3.991632 -0.850187 0.805393 12 6 0 -4.176471 -2.116709 0.246728 13 6 0 -3.197139 -2.646572 -0.595132 14 6 0 -2.043139 -1.913694 -0.874089 15 1 0 -1.284430 -2.329772 -1.533961 16 1 0 -3.333075 -3.629320 -1.039645 17 1 0 -5.078303 -2.683745 0.462238 18 1 0 -4.751539 -0.426789 1.457484 19 1 0 -2.703835 0.868302 0.957925 20 1 0 -0.115361 -0.260610 -1.520925 21 1 0 -1.850389 2.820759 -1.703132 22 1 0 -0.878847 4.945565 -0.824861 23 1 0 0.940831 4.932369 0.823635 24 1 0 1.880734 2.793967 1.702754 25 1 0 0.105565 -0.266474 1.514350 26 6 0 1.832830 -0.661742 0.313341 27 6 0 2.839121 -0.137604 -0.510987 28 6 0 3.991314 -0.874267 -0.786075 29 6 0 4.158371 -2.149466 -0.241520 30 6 0 3.164601 -2.681385 0.581923 31 6 0 2.013992 -1.941581 0.857091 32 1 0 1.243465 -2.359458 1.501697 33 1 0 3.286339 -3.671061 1.015048 34 1 0 5.057553 -2.721676 -0.454285 35 1 0 4.762555 -0.449756 -1.423992 36 1 0 2.719615 0.857608 -0.931541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3987921 0.2926204 0.1832607 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.7076071767 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.06D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.001364 -0.000989 0.004428 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.736258892 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000061585 0.000308064 -0.000143882 2 6 -0.000208391 -0.000156278 0.000233067 3 6 -0.000091743 -0.000100392 0.000212351 4 6 0.000228142 0.000057118 -0.000209390 5 6 -0.000251742 -0.000016526 -0.000150810 6 6 0.000163073 -0.000097415 0.000246540 7 6 0.000118215 0.000150772 0.000158066 8 6 0.000326843 -0.000441903 -0.000415041 9 6 -0.000351344 0.000105970 0.000135331 10 6 -0.000074891 0.000175234 -0.000054893 11 6 -0.000081160 0.000006368 -0.000096342 12 6 0.000074388 -0.000088733 0.000065506 13 6 -0.000037539 0.000092031 -0.000056640 14 6 -0.000077846 0.000003758 -0.000022029 15 1 -0.000010737 -0.000255743 0.000014797 16 1 0.000010617 -0.000009741 0.000050077 17 1 0.000009667 0.000043787 0.000034502 18 1 0.000015907 0.000044877 -0.000002909 19 1 0.000087688 0.000032888 0.000082579 20 1 -0.000002676 0.000023905 0.000088724 21 1 -0.000003923 -0.000020944 -0.000093596 22 1 0.000030997 -0.000007380 -0.000033969 23 1 -0.000062138 -0.000027488 -0.000007124 24 1 -0.000038179 0.000096866 -0.000082082 25 1 -0.000007207 -0.000028676 0.000119357 26 6 0.000191111 -0.000141814 0.000038476 27 6 -0.000047011 -0.000087211 -0.000050361 28 6 0.000112593 0.000085339 -0.000201946 29 6 -0.000095740 0.000144301 0.000175149 30 6 -0.000052298 -0.000202872 0.000002085 31 6 0.000066183 0.000209130 -0.000061492 32 1 0.000068287 0.000140885 0.000003390 33 1 0.000000998 0.000028382 0.000052439 34 1 0.000022434 -0.000051727 0.000009505 35 1 -0.000023948 -0.000043505 0.000002127 36 1 0.000052953 0.000028671 -0.000041563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441903 RMS 0.000130624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516572 RMS 0.000103524 Search for a local minimum. Step number 27 out of a maximum of 216 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 23 24 25 26 27 DE= -4.06D-05 DEPred=-4.46D-05 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 3.6512D+00 7.0621D-01 Trust test= 9.11D-01 RLast= 2.35D-01 DXMaxT set to 2.17D+00 ITU= 1 1 1 0 1 1 1 1 0 1 1 0 0 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00148 0.00557 0.01328 0.01667 Eigenvalues --- 0.01880 0.01985 0.02275 0.02666 0.02750 Eigenvalues --- 0.02764 0.02777 0.02792 0.02822 0.02832 Eigenvalues --- 0.02836 0.02844 0.02854 0.02856 0.02860 Eigenvalues --- 0.02862 0.02864 0.02865 0.02865 0.02869 Eigenvalues --- 0.02879 0.02883 0.02902 0.02987 0.03763 Eigenvalues --- 0.03969 0.05424 0.05615 0.07037 0.07098 Eigenvalues --- 0.09662 0.12506 0.15196 0.15480 0.15693 Eigenvalues --- 0.15946 0.15984 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16014 0.16017 0.16040 Eigenvalues --- 0.16162 0.19860 0.21442 0.21861 0.22000 Eigenvalues --- 0.22004 0.22007 0.22088 0.22265 0.23429 Eigenvalues --- 0.23612 0.24384 0.25143 0.28156 0.29678 Eigenvalues --- 0.29929 0.31819 0.32020 0.32395 0.32710 Eigenvalues --- 0.33234 0.33242 0.33246 0.33249 0.33261 Eigenvalues --- 0.33265 0.33278 0.33393 0.33417 0.33439 Eigenvalues --- 0.33653 0.33734 0.34525 0.37545 0.39337 Eigenvalues --- 0.43453 0.47486 0.50442 0.50539 0.50788 Eigenvalues --- 0.50997 0.51472 0.54106 0.55961 0.56521 Eigenvalues --- 0.56543 0.56640 0.56726 0.56882 0.57549 Eigenvalues --- 0.57810 0.62515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.81450964D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70884 -0.88136 0.26529 -0.20568 0.04638 RFO-DIIS coefs: 0.01852 0.33321 -0.39258 0.14226 -0.03487 Iteration 1 RMS(Cart)= 0.00869695 RMS(Int)= 0.00001806 Iteration 2 RMS(Cart)= 0.00002694 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88107 0.00014 0.00091 -0.00052 0.00040 2.88147 R2 3.06501 0.00021 -0.00040 0.00053 0.00012 3.06513 R3 2.07163 -0.00002 0.00020 -0.00027 -0.00007 2.07157 R4 2.84863 0.00024 0.00080 -0.00022 0.00058 2.84920 R5 2.62453 -0.00008 -0.00054 0.00052 -0.00001 2.62451 R6 2.63191 -0.00024 0.00004 -0.00057 -0.00050 2.63140 R7 2.65322 -0.00021 0.00010 -0.00043 -0.00033 2.65289 R8 2.05410 -0.00003 -0.00017 0.00013 -0.00004 2.05406 R9 2.65107 0.00008 -0.00053 0.00075 0.00021 2.65129 R10 2.05459 -0.00004 -0.00025 0.00019 -0.00006 2.05453 R11 2.65328 -0.00025 0.00012 -0.00047 -0.00035 2.65293 R12 2.05459 -0.00004 -0.00023 0.00017 -0.00006 2.05452 R13 2.62445 -0.00005 -0.00054 0.00054 0.00000 2.62445 R14 2.05405 -0.00001 -0.00016 0.00016 0.00001 2.05405 R15 2.88129 0.00010 0.00056 -0.00021 0.00034 2.88162 R16 2.84890 0.00005 -0.00006 0.00027 0.00021 2.84910 R17 2.07152 -0.00000 0.00016 -0.00010 0.00006 2.07157 R18 2.65065 -0.00020 -0.00024 0.00005 -0.00019 2.65045 R19 2.64993 0.00003 -0.00033 0.00012 -0.00020 2.64973 R20 2.63622 -0.00001 -0.00016 0.00019 0.00003 2.63625 R21 2.05386 0.00011 0.00028 -0.00013 0.00015 2.05401 R22 2.63910 -0.00013 0.00008 -0.00030 -0.00022 2.63888 R23 2.05446 -0.00004 -0.00032 0.00028 -0.00004 2.05442 R24 2.63789 0.00001 -0.00024 0.00032 0.00008 2.63797 R25 2.05388 -0.00005 -0.00033 0.00025 -0.00008 2.05380 R26 2.63659 -0.00004 0.00001 -0.00005 -0.00003 2.63656 R27 2.05439 -0.00005 -0.00022 0.00012 -0.00011 2.05428 R28 2.05641 -0.00024 -0.00053 0.00021 -0.00032 2.05609 R29 2.65024 0.00002 0.00058 -0.00039 0.00018 2.65043 R30 2.64998 0.00002 -0.00086 0.00065 -0.00021 2.64977 R31 2.63608 0.00007 -0.00026 0.00029 0.00003 2.63611 R32 2.05415 -0.00005 -0.00035 0.00029 -0.00006 2.05409 R33 2.63925 -0.00023 0.00008 -0.00031 -0.00023 2.63902 R34 2.05447 -0.00004 -0.00019 0.00010 -0.00009 2.05438 R35 2.63790 0.00002 -0.00047 0.00038 -0.00009 2.63781 R36 2.05383 -0.00003 -0.00022 0.00018 -0.00004 2.05379 R37 2.63678 -0.00014 0.00027 -0.00038 -0.00011 2.63667 R38 2.05440 -0.00005 -0.00035 0.00027 -0.00008 2.05432 R39 2.05611 -0.00014 -0.00005 -0.00019 -0.00024 2.05587 A1 1.49494 -0.00009 -0.00011 -0.00012 -0.00020 1.49474 A2 1.95977 -0.00010 -0.00041 -0.00056 -0.00096 1.95881 A3 2.10731 0.00001 -0.00107 0.00027 -0.00079 2.10652 A4 1.90742 -0.00003 -0.00060 0.00063 0.00003 1.90745 A5 2.04553 0.00016 0.00199 -0.00009 0.00190 2.04742 A6 1.91265 0.00003 0.00019 -0.00008 0.00009 1.91274 A7 2.50305 -0.00009 -0.00009 -0.00028 -0.00039 2.50265 A8 1.64503 0.00008 -0.00004 0.00024 0.00023 1.64526 A9 2.13493 0.00001 0.00010 0.00005 0.00014 2.13507 A10 2.02415 0.00000 -0.00005 -0.00007 -0.00011 2.02404 A11 2.14825 -0.00009 -0.00028 -0.00032 -0.00060 2.14765 A12 2.11076 0.00009 0.00034 0.00039 0.00072 2.11148 A13 2.12396 -0.00002 -0.00002 -0.00002 -0.00003 2.12393 A14 2.08305 0.00006 -0.00003 0.00035 0.00031 2.08336 A15 2.07617 -0.00004 0.00005 -0.00033 -0.00028 2.07589 A16 2.12393 -0.00002 -0.00001 0.00005 0.00004 2.12398 A17 2.07592 -0.00001 0.00026 -0.00035 -0.00008 2.07584 A18 2.08332 0.00003 -0.00026 0.00030 0.00004 2.08336 A19 2.02412 0.00001 0.00003 -0.00012 -0.00009 2.02403 A20 2.11069 0.00009 0.00002 0.00054 0.00056 2.11125 A21 2.14836 -0.00010 -0.00006 -0.00041 -0.00047 2.14790 A22 2.13504 0.00002 -0.00009 0.00010 0.00001 2.13505 A23 1.64522 0.00007 -0.00021 0.00017 0.00000 1.64522 A24 2.50264 -0.00009 0.00033 -0.00027 0.00007 2.50271 A25 1.49463 -0.00006 0.00026 -0.00027 0.00004 1.49467 A26 2.04160 0.00041 0.00216 0.00164 0.00383 2.04543 A27 1.90840 -0.00008 -0.00016 0.00017 0.00001 1.90841 A28 2.10991 -0.00028 -0.00202 -0.00118 -0.00318 2.10674 A29 1.95939 0.00003 -0.00018 -0.00020 -0.00039 1.95900 A30 1.91325 -0.00000 0.00012 -0.00003 0.00005 1.91330 A31 2.12393 -0.00046 -0.00094 -0.00016 -0.00109 2.12283 A32 2.09194 0.00052 0.00096 0.00034 0.00130 2.09324 A33 2.06667 -0.00005 0.00005 -0.00018 -0.00013 2.06654 A34 2.10767 0.00006 -0.00025 0.00042 0.00017 2.10784 A35 2.08437 -0.00009 0.00002 -0.00034 -0.00032 2.08406 A36 2.09110 0.00003 0.00023 -0.00008 0.00015 2.09125 A37 2.09908 0.00001 0.00027 -0.00032 -0.00005 2.09903 A38 2.08899 -0.00003 -0.00036 0.00024 -0.00012 2.08887 A39 2.09511 0.00002 0.00009 0.00008 0.00017 2.09528 A40 2.08592 -0.00002 -0.00010 0.00003 -0.00007 2.08585 A41 2.09861 0.00001 0.00016 -0.00012 0.00004 2.09864 A42 2.09865 0.00001 -0.00005 0.00009 0.00003 2.09868 A43 2.09609 -0.00002 -0.00022 0.00022 0.00000 2.09610 A44 2.09671 0.00001 0.00027 -0.00019 0.00008 2.09679 A45 2.09037 0.00002 -0.00004 -0.00003 -0.00008 2.09029 A46 2.11092 0.00003 0.00026 -0.00017 0.00008 2.11100 A47 2.08125 0.00006 0.00045 -0.00007 0.00037 2.08162 A48 2.09101 -0.00009 -0.00068 0.00024 -0.00045 2.09056 A49 2.12292 -0.00009 -0.00060 0.00018 -0.00040 2.12251 A50 2.09246 0.00030 0.00115 -0.00012 0.00104 2.09350 A51 2.06725 -0.00021 -0.00057 -0.00008 -0.00064 2.06660 A52 2.10738 0.00011 0.00053 -0.00014 0.00038 2.10776 A53 2.08368 -0.00001 -0.00024 0.00032 0.00008 2.08376 A54 2.09209 -0.00010 -0.00029 -0.00018 -0.00046 2.09163 A55 2.09912 -0.00001 -0.00028 0.00024 -0.00003 2.09908 A56 2.08915 -0.00002 0.00043 -0.00059 -0.00016 2.08899 A57 2.09491 0.00003 -0.00016 0.00035 0.00019 2.09511 A58 2.08607 -0.00003 -0.00014 -0.00003 -0.00017 2.08590 A59 2.09826 0.00005 -0.00008 0.00034 0.00025 2.09851 A60 2.09885 -0.00001 0.00022 -0.00031 -0.00008 2.09876 A61 2.09596 0.00004 0.00023 -0.00018 0.00005 2.09601 A62 2.09693 -0.00004 0.00008 -0.00009 -0.00001 2.09692 A63 2.09029 0.00000 -0.00032 0.00027 -0.00004 2.09025 A64 2.11059 0.00010 0.00023 0.00019 0.00042 2.11101 A65 2.08146 0.00002 0.00032 0.00003 0.00034 2.08180 A66 2.09114 -0.00012 -0.00054 -0.00021 -0.00076 2.09038 D1 -3.10615 -0.00002 -0.00224 0.00042 -0.00182 -3.10796 D2 0.05847 -0.00004 -0.00047 -0.00014 -0.00060 0.05787 D3 1.27328 0.00005 -0.00155 -0.00018 -0.00171 1.27157 D4 -1.84529 0.00003 0.00023 -0.00074 -0.00050 -1.84579 D5 -1.02537 0.00011 -0.00018 0.00030 0.00012 -1.02526 D6 2.13924 0.00010 0.00159 -0.00025 0.00133 2.14057 D7 -0.05341 0.00004 0.00045 0.00013 0.00057 -0.05284 D8 -2.19332 0.00029 0.00204 0.00125 0.00329 -2.19003 D9 1.90279 0.00005 0.00034 -0.00016 0.00017 1.90296 D10 1.90324 -0.00010 -0.00004 -0.00046 -0.00052 1.90272 D11 -0.23667 0.00015 0.00155 0.00065 0.00220 -0.23447 D12 -2.42375 -0.00009 -0.00016 -0.00076 -0.00092 -2.42466 D13 -2.19143 0.00004 0.00123 -0.00008 0.00114 -2.19029 D14 1.95185 0.00029 0.00282 0.00103 0.00386 1.95571 D15 -0.23523 0.00005 0.00112 -0.00038 0.00074 -0.23449 D16 -0.43562 -0.00006 -0.00351 -0.00054 -0.00404 -0.43966 D17 2.74258 -0.00005 -0.00389 0.00006 -0.00383 2.73875 D18 1.34317 -0.00005 -0.00285 -0.00059 -0.00346 1.33971 D19 -1.76181 -0.00005 -0.00323 0.00001 -0.00325 -1.76506 D20 -2.75410 0.00006 -0.00199 0.00014 -0.00182 -2.75593 D21 0.42410 0.00006 -0.00237 0.00074 -0.00161 0.42248 D22 -3.09765 -0.00004 0.00248 -0.00021 0.00225 -3.09540 D23 0.03746 0.00002 0.00378 -0.00009 0.00368 0.04115 D24 0.01677 -0.00002 0.00039 0.00044 0.00082 0.01759 D25 -3.13130 0.00004 0.00169 0.00057 0.00225 -3.12905 D26 3.09956 0.00004 -0.00257 -0.00008 -0.00264 3.09691 D27 -0.06220 0.00004 0.00054 0.00013 0.00065 -0.06155 D28 -0.02580 0.00004 -0.00133 -0.00047 -0.00178 -0.02757 D29 3.09563 0.00003 0.00178 -0.00025 0.00152 3.09715 D30 -0.00046 -0.00000 0.00046 -0.00005 0.00041 -0.00005 D31 3.13761 0.00000 0.00020 -0.00046 -0.00026 3.13736 D32 -3.13572 -0.00006 -0.00081 -0.00018 -0.00099 -3.13671 D33 0.00235 -0.00005 -0.00107 -0.00058 -0.00165 0.00070 D34 -0.00787 -0.00000 -0.00042 -0.00033 -0.00074 -0.00862 D35 3.13825 -0.00000 -0.00068 -0.00018 -0.00085 3.13740 D36 3.13723 -0.00000 -0.00016 0.00007 -0.00009 3.13714 D37 0.00017 -0.00001 -0.00042 0.00023 -0.00019 -0.00003 D38 0.00001 0.00002 -0.00046 0.00032 -0.00014 -0.00013 D39 -3.13661 -0.00002 -0.00036 -0.00009 -0.00047 -3.13707 D40 3.13706 0.00002 -0.00021 0.00016 -0.00004 3.13702 D41 0.00044 -0.00001 -0.00011 -0.00025 -0.00036 0.00008 D42 0.01631 -0.00003 0.00131 0.00007 0.00137 0.01767 D43 -3.09157 -0.00003 -0.00382 -0.00030 -0.00414 -3.09570 D44 -3.13038 -0.00000 0.00122 0.00049 0.00170 -3.12868 D45 0.04493 0.00001 -0.00391 0.00012 -0.00380 0.04113 D46 0.05847 -0.00004 -0.00046 -0.00014 -0.00061 0.05786 D47 2.13501 0.00034 0.00186 0.00135 0.00320 2.13821 D48 -1.84620 0.00008 -0.00040 -0.00021 -0.00061 -1.84681 D49 -3.11170 -0.00004 0.00388 0.00017 0.00406 -3.10764 D50 -1.03515 0.00034 0.00620 0.00166 0.00787 -1.02729 D51 1.26682 0.00007 0.00394 0.00011 0.00406 1.27088 D52 1.32859 -0.00002 -0.00545 -0.00041 -0.00588 1.32271 D53 -1.77368 -0.00007 -0.00767 -0.00057 -0.00827 -1.78194 D54 -0.44866 -0.00006 -0.00618 -0.00047 -0.00662 -0.45528 D55 2.73225 -0.00010 -0.00840 -0.00063 -0.00900 2.72325 D56 -2.76995 0.00018 -0.00387 0.00111 -0.00277 -2.77271 D57 0.41097 0.00014 -0.00609 0.00094 -0.00515 0.40582 D58 -3.09927 -0.00005 -0.00157 -0.00091 -0.00244 -3.10171 D59 0.05220 -0.00005 -0.00220 -0.00048 -0.00266 0.04955 D60 0.00355 0.00001 0.00067 -0.00073 -0.00006 0.00349 D61 -3.12816 0.00000 0.00005 -0.00031 -0.00028 -3.12844 D62 3.09820 0.00003 0.00180 0.00058 0.00240 3.10060 D63 -0.04383 0.00004 0.00177 0.00113 0.00293 -0.04091 D64 -0.00536 0.00000 -0.00029 0.00042 0.00012 -0.00524 D65 3.13580 0.00001 -0.00032 0.00097 0.00064 3.13644 D66 0.00009 -0.00001 -0.00057 0.00060 0.00004 0.00013 D67 -3.13719 -0.00000 -0.00010 0.00009 -0.00001 -3.13719 D68 3.13177 -0.00000 0.00007 0.00017 0.00026 3.13202 D69 -0.00551 -0.00000 0.00054 -0.00033 0.00021 -0.00530 D70 -0.00202 -0.00000 0.00006 -0.00014 -0.00007 -0.00210 D71 -3.13877 0.00001 0.00098 -0.00066 0.00033 -3.13844 D72 3.13524 -0.00001 -0.00040 0.00037 -0.00003 3.13521 D73 -0.00151 0.00001 0.00052 -0.00015 0.00037 -0.00113 D74 0.00024 0.00001 0.00031 -0.00018 0.00013 0.00037 D75 -3.13596 0.00001 0.00041 -0.00025 0.00016 -3.13580 D76 3.13699 -0.00001 -0.00061 0.00034 -0.00027 3.13672 D77 0.00078 -0.00001 -0.00050 0.00027 -0.00024 0.00055 D78 0.00351 -0.00001 -0.00019 0.00003 -0.00015 0.00336 D79 -3.13764 -0.00002 -0.00017 -0.00052 -0.00068 -3.13832 D80 3.13973 -0.00001 -0.00029 0.00011 -0.00019 3.13955 D81 -0.00142 -0.00001 -0.00027 -0.00045 -0.00071 -0.00213 D82 -3.10246 0.00000 -0.00073 0.00069 -0.00006 -3.10252 D83 0.04806 0.00001 -0.00043 0.00068 0.00023 0.04829 D84 0.00304 0.00001 -0.00034 0.00010 -0.00023 0.00281 D85 -3.12963 0.00002 -0.00004 0.00009 0.00006 -3.12957 D86 3.10140 -0.00001 0.00119 -0.00098 0.00018 3.10158 D87 -0.03973 -0.00002 0.00046 -0.00043 0.00001 -0.03972 D88 -0.00474 -0.00000 0.00078 -0.00041 0.00038 -0.00437 D89 3.13731 -0.00002 0.00005 0.00014 0.00021 3.13752 D90 0.00005 -0.00000 -0.00037 0.00040 0.00003 0.00007 D91 -3.13713 -0.00000 0.00052 -0.00045 0.00007 -3.13706 D92 3.13267 -0.00001 -0.00066 0.00041 -0.00026 3.13241 D93 -0.00450 -0.00001 0.00022 -0.00043 -0.00022 -0.00472 D94 -0.00151 -0.00001 0.00064 -0.00060 0.00004 -0.00146 D95 -3.13881 0.00002 0.00121 -0.00048 0.00073 -3.13808 D96 3.13565 -0.00001 -0.00025 0.00025 -0.00000 3.13565 D97 -0.00165 0.00002 0.00032 0.00037 0.00069 -0.00097 D98 -0.00018 0.00001 -0.00020 0.00030 0.00010 -0.00008 D99 -3.13644 0.00002 0.00037 0.00001 0.00037 -3.13607 D100 3.13713 -0.00002 -0.00077 0.00018 -0.00059 3.13654 D101 0.00087 -0.00001 -0.00020 -0.00011 -0.00032 0.00055 D102 0.00336 -0.00001 -0.00052 0.00021 -0.00032 0.00304 D103 -3.13870 0.00001 0.00019 -0.00034 -0.00015 -3.13885 D104 3.13964 -0.00001 -0.00108 0.00050 -0.00059 3.13906 D105 -0.00242 0.00000 -0.00037 -0.00005 -0.00042 -0.00284 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.041549 0.001800 NO RMS Displacement 0.008691 0.001200 NO Predicted change in Energy=-3.182326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006459 -0.032148 0.146383 2 6 0 0.041207 0.012387 1.669796 3 6 0 0.903763 0.057854 2.757357 4 6 0 0.298596 0.025923 4.023669 5 6 0 -1.094481 -0.047478 4.173199 6 6 0 -1.954523 -0.082442 3.064163 7 6 0 -1.342346 -0.039849 1.818296 8 6 0 -1.618885 0.000617 0.319237 9 6 0 -2.405911 -1.098447 -0.348409 10 6 0 -2.451311 -2.396489 0.180931 11 6 0 -3.146374 -3.411575 -0.476818 12 6 0 -3.809271 -3.147174 -1.677105 13 6 0 -3.773522 -1.858677 -2.213004 14 6 0 -3.079300 -0.844972 -1.551901 15 1 0 -3.057368 0.158182 -1.972645 16 1 0 -4.290490 -1.640237 -3.144009 17 1 0 -4.353103 -3.937554 -2.187721 18 1 0 -3.173442 -4.410444 -0.048530 19 1 0 -1.945365 -2.608177 1.119353 20 1 0 -1.999237 0.975824 -0.006376 21 1 0 -3.032437 -0.135140 3.193788 22 1 0 -1.515320 -0.073684 5.175311 23 1 0 0.922435 0.054787 4.913624 24 1 0 1.984622 0.110248 2.654963 25 1 0 0.295509 -1.008714 -0.249653 26 6 0 0.623508 1.063557 -0.675706 27 6 0 0.799374 2.357675 -0.164374 28 6 0 1.341817 3.370103 -0.956012 29 6 0 1.718660 3.106965 -2.274721 30 6 0 1.550233 1.822587 -2.794773 31 6 0 1.009117 0.811456 -2.000059 32 1 0 0.882546 -0.188328 -2.409918 33 1 0 1.844838 1.605092 -3.818340 34 1 0 2.144245 3.895320 -2.889982 35 1 0 1.474327 4.365918 -0.540508 36 1 0 0.516384 2.568012 0.863826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524809 0.000000 3 C 2.766548 1.388833 0.000000 4 C 3.889701 2.367942 1.403849 0.000000 5 C 4.171244 2.749618 2.451262 1.403001 0.000000 6 C 3.508692 2.436430 2.878126 2.451314 1.403871 7 C 2.140080 1.392479 2.436470 2.749671 2.367924 8 C 1.621995 2.140106 3.508769 4.171354 3.889774 9 C 2.671925 3.360876 4.683669 5.262474 4.823829 10 C 3.401265 3.772539 4.890632 5.310057 4.826701 11 C 4.654888 5.147052 6.237021 6.628620 6.095086 12 C 5.243079 6.000896 7.221450 7.709860 7.155715 13 C 4.805589 5.755795 7.089046 7.683096 7.158302 14 C 3.603777 4.566395 5.937136 6.576901 6.111651 15 H 3.719483 4.784328 6.170376 6.872829 6.454969 16 H 5.636094 6.683374 8.043003 8.672451 8.142044 17 H 6.292341 7.056375 8.249346 8.713715 8.137113 18 H 5.407148 5.731322 6.668004 6.951202 6.417207 19 H 3.367781 3.334188 4.231821 4.517621 4.075188 20 H 2.238417 2.810903 4.111970 4.735358 4.397110 21 H 4.295792 3.433890 3.965021 3.436631 2.173155 22 H 5.250571 3.836511 3.422830 2.150928 1.087207 23 H 4.857672 3.361663 2.156350 1.087210 2.150962 24 H 3.205877 2.181053 1.086962 2.173281 3.436684 25 H 1.096225 2.188973 3.248022 4.396790 4.734730 26 C 1.507733 2.635415 3.588301 4.823524 5.262867 27 C 2.541101 3.072357 3.719757 4.819498 5.309049 28 C 3.822098 4.456535 4.995197 6.088438 6.627535 29 C 4.323402 5.286726 5.939944 7.153958 7.709731 30 C 3.809690 5.048402 5.861600 7.161407 7.684029 31 C 2.519976 3.878557 4.817886 6.116143 6.578147 32 H 2.710977 4.170396 5.173179 6.463586 6.875020 33 H 4.671925 5.992448 6.820510 8.147500 8.673828 34 H 5.410180 6.347560 6.939552 8.134939 8.713411 35 H 4.691218 5.088468 5.455353 6.406997 6.949523 36 H 2.747530 2.721507 3.168030 4.061312 4.515266 6 7 8 9 10 6 C 0.000000 7 C 1.388798 0.000000 8 C 2.766618 1.524890 0.000000 9 C 3.589104 2.635605 1.507681 0.000000 10 C 3.730233 3.076446 2.541294 1.402559 0.000000 11 C 5.004217 4.459889 3.822301 2.432146 1.395044 12 C 5.942415 5.287628 4.323396 2.816404 2.420719 13 C 5.857667 5.046794 3.809419 2.434137 2.787186 14 C 4.811926 3.876011 2.519720 1.402176 2.409208 15 H 5.161744 4.165543 2.710495 2.154450 3.395812 16 H 6.813580 5.989763 4.671610 3.414755 3.874238 17 H 6.942432 6.348617 5.410173 3.903223 3.406201 18 H 5.468659 5.093138 4.691413 3.412968 2.151776 19 H 3.187744 2.729187 2.748196 2.155391 1.086935 20 H 3.248097 2.189183 1.096230 2.141254 3.407630 21 H 1.086959 2.181163 3.206183 3.723931 3.811655 22 H 2.156367 3.361639 4.857747 5.688126 5.587068 23 H 3.422897 3.836567 5.250679 6.332205 6.307876 24 H 3.965026 3.433839 4.295683 5.455086 5.664103 25 H 4.111204 2.810281 2.237696 2.704713 3.107465 26 C 4.684675 3.361864 2.673589 3.736143 4.707468 27 C 4.895057 3.777045 3.411390 4.717256 5.769599 28 C 6.240812 5.150658 4.663202 5.863667 6.995287 29 C 7.222760 6.002081 5.245686 6.197439 7.328498 30 C 7.087989 5.754657 4.802077 5.492560 6.532057 31 C 5.935366 4.564420 3.597637 4.247128 5.198287 32 H 6.166501 4.780165 3.706904 3.986487 4.764774 33 H 8.040632 6.680990 5.629499 6.117059 7.103782 34 H 8.250717 7.057602 6.295152 7.218118 8.374754 35 H 6.673722 5.736582 5.418761 6.704658 7.852468 36 H 4.239312 3.341680 3.383411 4.842751 5.824072 11 12 13 14 15 11 C 0.000000 12 C 1.396434 0.000000 13 C 2.412291 1.395955 0.000000 14 C 2.783479 2.418402 1.395206 0.000000 15 H 3.871510 3.402658 2.153688 1.088037 0.000000 16 H 3.400081 2.157369 1.087079 2.152727 2.475277 17 H 2.158712 1.086822 2.158305 3.404541 4.301191 18 H 1.087153 2.156939 3.399494 3.870604 4.958633 19 H 2.153052 3.403650 3.874082 3.395629 4.295316 20 H 4.559223 4.802777 4.006456 2.621160 2.377897 21 H 4.921521 5.779396 5.723040 4.798711 5.174814 22 H 6.763757 7.852652 7.929241 6.949554 7.316074 23 H 7.591294 8.722345 8.746552 7.656792 7.954258 24 H 6.966951 7.933902 7.792944 6.652327 6.843881 25 H 4.203797 4.843536 4.597194 3.621049 3.946153 26 C 5.854774 6.195368 5.498783 4.256875 4.006320 27 C 6.996486 7.336984 6.548732 5.217882 4.793962 28 C 8.146450 8.338380 7.422053 6.137444 5.541011 29 C 8.330209 8.368358 7.404422 6.257850 5.621121 30 C 7.404559 7.394051 6.498656 5.485725 4.967507 31 C 6.117383 6.244351 5.481660 4.433932 4.118715 32 H 5.509846 5.595081 4.950536 4.106531 3.979220 33 H 7.825913 7.690115 6.792700 5.948671 5.434313 34 H 9.338348 9.301191 8.281712 7.179572 6.470276 35 H 9.046786 9.254988 8.311603 6.993698 6.347623 36 H 7.139229 7.604667 6.889539 5.514811 5.159898 16 17 18 19 20 16 H 0.000000 17 H 2.489191 0.000000 18 H 4.301608 2.488245 0.000000 19 H 4.961126 4.301300 2.473922 0.000000 20 H 4.683839 5.868580 5.512931 3.757024 0.000000 21 H 6.634432 6.720354 5.367564 3.406012 3.541580 22 H 8.908801 8.786167 6.988946 4.802019 5.309003 23 H 9.745416 9.705626 7.831824 5.450885 5.795763 24 H 8.721771 8.944442 7.372323 5.019236 4.868580 25 H 5.459625 5.826131 4.862698 3.074732 3.043589 26 C 6.127838 7.215536 6.691402 4.827316 2.708227 27 C 7.125184 8.382832 7.848830 5.817322 3.125173 28 C 7.849441 9.346179 9.041460 7.131096 4.218652 29 C 7.707235 9.300490 9.241213 7.589971 4.848702 30 C 6.799056 8.270255 8.288886 6.868134 4.592484 31 C 5.950232 7.165313 6.969254 5.491228 3.612754 32 H 5.422843 6.443453 6.312959 5.129182 3.928987 33 H 6.973459 8.473152 8.693749 7.516521 5.450134 34 H 8.491922 10.201108 10.263399 8.665746 5.831560 35 H 8.722685 10.277154 9.943255 7.942760 4.883000 36 H 7.541759 8.680220 7.946449 5.737458 3.101719 21 22 23 24 25 21 H 0.000000 22 H 2.496368 0.000000 23 H 4.316818 2.455124 0.000000 24 H 5.051874 4.316894 2.496571 0.000000 25 H 4.867817 5.795137 5.308813 3.541464 0.000000 26 C 5.456720 6.332638 5.687493 3.722201 2.140890 27 C 5.672228 6.307262 5.577141 3.795313 3.404957 28 C 6.974358 7.590521 6.754244 4.907034 4.557163 29 C 7.936546 8.722277 7.849972 5.775190 4.802610 30 C 7.790791 8.747325 7.933387 5.728910 4.008520 31 C 6.648779 7.657819 6.955507 4.807549 2.624153 32 H 6.836040 7.956041 7.327684 5.191987 2.384196 33 H 8.717004 9.746522 8.916359 6.645129 4.686996 34 H 8.947341 9.705378 8.782868 6.715554 5.868451 35 H 7.383455 7.830622 6.974094 5.346228 5.510070 36 H 5.032880 5.449337 4.783517 3.377054 3.752544 26 27 28 29 30 26 C 0.000000 27 C 1.402545 0.000000 28 C 2.432014 1.394970 0.000000 29 C 2.816331 2.420760 1.396512 0.000000 30 C 2.434213 2.787311 2.412319 1.395868 0.000000 31 C 1.402199 2.409258 2.783415 2.418315 1.395264 32 H 2.154485 3.395808 3.871330 3.402399 2.153531 33 H 3.414829 3.874382 3.400179 2.157383 1.087099 34 H 3.903145 3.406166 2.158700 1.086818 2.158272 35 H 3.412881 2.151761 1.087129 2.156886 3.399412 36 H 2.155230 1.086978 2.153253 3.403882 3.874254 31 32 33 34 35 31 C 0.000000 32 H 1.087921 0.000000 33 H 2.152773 2.475078 0.000000 34 H 3.404511 4.300991 2.489305 0.000000 35 H 3.870518 4.958432 4.301583 2.488027 0.000000 36 H 3.395602 4.295216 4.961318 4.301483 2.474323 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561091 0.093898 0.583455 2 6 0 0.513119 1.613879 0.472111 3 6 0 1.071007 2.786043 0.965721 4 6 0 0.529069 3.981765 0.468384 5 6 0 -0.513288 3.984106 -0.470712 6 6 0 -1.060386 2.790848 -0.968381 7 6 0 -0.507494 1.616192 -0.475171 8 6 0 -0.562108 0.096368 -0.586710 9 6 0 -1.843250 -0.650100 -0.313648 10 6 0 -2.832530 -0.128251 0.532621 11 6 0 -3.990359 -0.855228 0.810266 12 6 0 -4.180354 -2.118565 0.246431 13 6 0 -3.204123 -2.647949 -0.599391 14 6 0 -2.048112 -1.917725 -0.876901 15 1 0 -1.291957 -2.333997 -1.539301 16 1 0 -3.344008 -3.628154 -1.048136 17 1 0 -5.083841 -2.683369 0.460649 18 1 0 -4.747651 -0.431994 1.465463 19 1 0 -2.696169 0.858171 0.968288 20 1 0 -0.115587 -0.267563 -1.519391 21 1 0 -1.865059 2.806505 -1.698952 22 1 0 -0.901998 4.936456 -0.822781 23 1 0 0.922048 4.932336 0.820531 24 1 0 1.875516 2.797775 1.696552 25 1 0 0.112024 -0.268061 1.515675 26 6 0 1.839928 -0.657625 0.313178 27 6 0 2.840972 -0.130853 -0.516010 28 6 0 3.997117 -0.861276 -0.791245 29 6 0 4.173725 -2.133047 -0.242017 30 6 0 3.185447 -2.667712 0.586167 31 6 0 2.030923 -1.934090 0.861191 32 1 0 1.265191 -2.354819 1.509429 33 1 0 3.314634 -3.654623 1.023318 34 1 0 5.076150 -2.700313 -0.454176 35 1 0 4.763799 -0.434309 -1.432922 36 1 0 2.714543 0.861887 -0.940277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3999346 0.2914461 0.1831040 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.4735670437 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.06D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000154 -0.000365 -0.001425 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.736269029 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000039810 0.000155995 -0.000080154 2 6 -0.000069056 -0.000070481 0.000108305 3 6 -0.000056559 0.000014014 0.000102377 4 6 0.000153208 0.000027323 -0.000105313 5 6 -0.000170854 -0.000005546 -0.000081227 6 6 0.000074470 -0.000049443 0.000129265 7 6 0.000124113 0.000029381 0.000051286 8 6 0.000080839 -0.000179908 -0.000165758 9 6 -0.000142161 0.000141173 0.000056561 10 6 -0.000033755 0.000040518 -0.000015185 11 6 0.000005884 0.000007116 -0.000005039 12 6 0.000012441 -0.000007018 0.000011873 13 6 -0.000028557 0.000028973 -0.000017358 14 6 -0.000042833 -0.000029868 -0.000089914 15 1 -0.000009923 -0.000121725 0.000022208 16 1 -0.000000724 -0.000012540 0.000014440 17 1 0.000002948 0.000021402 0.000011772 18 1 0.000010392 0.000026228 -0.000010153 19 1 0.000025118 0.000008003 0.000038372 20 1 0.000010445 0.000009529 0.000027772 21 1 0.000004248 -0.000004519 -0.000040273 22 1 0.000023738 -0.000000342 -0.000010475 23 1 -0.000030313 -0.000011465 -0.000003671 24 1 -0.000011112 0.000013713 -0.000012476 25 1 -0.000010799 -0.000048979 0.000035945 26 6 -0.000031307 0.000002168 0.000102153 27 6 -0.000045422 -0.000099306 -0.000005753 28 6 0.000075259 0.000044424 -0.000123173 29 6 -0.000036142 0.000116886 0.000114987 30 6 -0.000020491 -0.000157957 0.000014484 31 6 0.000059710 0.000085959 -0.000116983 32 1 0.000032309 0.000027251 0.000017145 33 1 -0.000008412 0.000020364 0.000024877 34 1 0.000000743 -0.000020987 0.000004480 35 1 -0.000013872 -0.000011067 0.000006716 36 1 0.000026615 0.000010733 -0.000012113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179908 RMS 0.000065689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296935 RMS 0.000048342 Search for a local minimum. Step number 28 out of a maximum of 216 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 24 25 26 27 28 DE= -1.01D-05 DEPred=-3.18D-06 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 3.6512D+00 7.4781D-02 Trust test= 3.19D+00 RLast= 2.49D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 1 0 0 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00145 0.00562 0.01274 0.01609 Eigenvalues --- 0.01843 0.01979 0.02299 0.02628 0.02749 Eigenvalues --- 0.02754 0.02777 0.02792 0.02824 0.02830 Eigenvalues --- 0.02839 0.02841 0.02851 0.02855 0.02860 Eigenvalues --- 0.02861 0.02863 0.02864 0.02868 0.02872 Eigenvalues --- 0.02876 0.02881 0.02902 0.02953 0.03706 Eigenvalues --- 0.03968 0.05346 0.05507 0.07009 0.07072 Eigenvalues --- 0.08243 0.10913 0.14492 0.15504 0.15713 Eigenvalues --- 0.15921 0.15983 0.15988 0.15999 0.16000 Eigenvalues --- 0.16002 0.16003 0.16010 0.16026 0.16031 Eigenvalues --- 0.16054 0.19883 0.21543 0.21815 0.21997 Eigenvalues --- 0.22005 0.22008 0.22085 0.22216 0.23535 Eigenvalues --- 0.23610 0.24127 0.25184 0.25733 0.28594 Eigenvalues --- 0.29996 0.31807 0.32056 0.32256 0.32655 Eigenvalues --- 0.33233 0.33242 0.33246 0.33249 0.33261 Eigenvalues --- 0.33265 0.33277 0.33395 0.33428 0.33440 Eigenvalues --- 0.33634 0.33735 0.34047 0.34818 0.39104 Eigenvalues --- 0.42970 0.47543 0.50311 0.50451 0.50765 Eigenvalues --- 0.50887 0.51001 0.54123 0.55614 0.56511 Eigenvalues --- 0.56597 0.56642 0.56717 0.56915 0.57184 Eigenvalues --- 0.57557 0.61211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.40686688D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49374 -0.32719 -0.32256 0.20310 -0.01346 RFO-DIIS coefs: -0.03649 0.00962 -0.05447 0.06537 -0.01765 Iteration 1 RMS(Cart)= 0.01035277 RMS(Int)= 0.00002983 Iteration 2 RMS(Cart)= 0.00004996 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88147 0.00006 0.00016 0.00023 0.00039 2.88186 R2 3.06513 0.00009 -0.00029 0.00024 -0.00006 3.06507 R3 2.07157 0.00003 -0.00011 0.00020 0.00008 2.07165 R4 2.84920 0.00001 0.00009 -0.00011 -0.00002 2.84919 R5 2.62451 -0.00001 0.00000 0.00004 0.00004 2.62456 R6 2.63140 -0.00011 -0.00017 -0.00025 -0.00042 2.63099 R7 2.65289 -0.00011 0.00002 -0.00032 -0.00030 2.65259 R8 2.05406 -0.00001 0.00001 -0.00004 -0.00003 2.05403 R9 2.65129 0.00007 0.00007 0.00019 0.00026 2.65155 R10 2.05453 -0.00002 0.00001 -0.00006 -0.00006 2.05447 R11 2.65293 -0.00013 0.00006 -0.00036 -0.00031 2.65263 R12 2.05452 -0.00002 -0.00000 -0.00004 -0.00004 2.05448 R13 2.62445 -0.00001 -0.00002 0.00012 0.00009 2.62454 R14 2.05405 -0.00001 0.00001 -0.00003 -0.00002 2.05404 R15 2.88162 0.00007 0.00033 0.00013 0.00046 2.88208 R16 2.84910 0.00002 0.00035 -0.00006 0.00029 2.84939 R17 2.07157 -0.00000 0.00006 0.00000 0.00006 2.07164 R18 2.65045 -0.00006 -0.00013 0.00002 -0.00011 2.65034 R19 2.64973 0.00008 0.00001 0.00011 0.00012 2.64985 R20 2.63625 -0.00003 0.00013 -0.00010 0.00003 2.63628 R21 2.05401 0.00004 -0.00002 0.00009 0.00007 2.05408 R22 2.63888 -0.00003 -0.00018 0.00005 -0.00013 2.63875 R23 2.05442 -0.00003 0.00003 -0.00011 -0.00007 2.05435 R24 2.63797 -0.00002 0.00017 -0.00011 0.00005 2.63802 R25 2.05380 -0.00002 -0.00001 -0.00005 -0.00005 2.05374 R26 2.63656 -0.00002 0.00002 -0.00006 -0.00005 2.63651 R27 2.05428 -0.00001 -0.00004 -0.00000 -0.00004 2.05425 R28 2.05609 -0.00012 -0.00014 -0.00015 -0.00029 2.05580 R29 2.65043 -0.00004 0.00012 -0.00012 0.00001 2.65043 R30 2.64977 0.00006 -0.00007 0.00010 0.00003 2.64980 R31 2.63611 0.00005 -0.00001 0.00009 0.00008 2.63619 R32 2.05409 -0.00002 0.00011 -0.00012 -0.00001 2.05408 R33 2.63902 -0.00012 0.00001 -0.00020 -0.00019 2.63884 R34 2.05438 -0.00001 -0.00006 0.00004 -0.00002 2.05436 R35 2.63781 0.00007 -0.00003 0.00015 0.00012 2.63793 R36 2.05379 -0.00002 -0.00001 -0.00004 -0.00004 2.05375 R37 2.63667 -0.00008 -0.00001 -0.00008 -0.00010 2.63657 R38 2.05432 -0.00003 0.00001 -0.00010 -0.00009 2.05423 R39 2.05587 -0.00004 -0.00010 0.00003 -0.00006 2.05581 A1 1.49474 -0.00000 0.00009 -0.00015 -0.00007 1.49467 A2 1.95881 -0.00004 -0.00057 0.00025 -0.00032 1.95849 A3 2.10652 -0.00002 -0.00043 -0.00069 -0.00112 2.10540 A4 1.90745 -0.00001 -0.00007 0.00035 0.00028 1.90773 A5 2.04742 0.00002 0.00133 -0.00051 0.00082 2.04824 A6 1.91274 0.00004 -0.00021 0.00063 0.00042 1.91316 A7 2.50265 -0.00001 -0.00027 0.00000 -0.00027 2.50239 A8 1.64526 0.00000 0.00001 0.00010 0.00011 1.64537 A9 2.13507 0.00000 0.00025 -0.00010 0.00015 2.13522 A10 2.02404 0.00000 -0.00010 0.00003 -0.00007 2.02397 A11 2.14765 -0.00002 -0.00029 0.00004 -0.00025 2.14740 A12 2.11148 0.00001 0.00039 -0.00007 0.00032 2.11181 A13 2.12393 -0.00001 -0.00009 0.00006 -0.00004 2.12389 A14 2.08336 0.00003 0.00016 0.00012 0.00028 2.08365 A15 2.07589 -0.00002 -0.00007 -0.00018 -0.00025 2.07564 A16 2.12398 -0.00001 0.00007 -0.00006 0.00001 2.12399 A17 2.07584 -0.00001 -0.00003 -0.00015 -0.00017 2.07566 A18 2.08336 0.00002 -0.00004 0.00020 0.00016 2.08352 A19 2.02403 0.00001 0.00001 -0.00003 -0.00001 2.02402 A20 2.11125 0.00004 0.00015 0.00016 0.00031 2.11155 A21 2.14790 -0.00004 -0.00016 -0.00013 -0.00029 2.14760 A22 2.13505 0.00000 -0.00015 0.00010 -0.00006 2.13500 A23 1.64522 0.00006 -0.00002 0.00004 0.00001 1.64522 A24 2.50271 -0.00007 0.00023 -0.00014 0.00009 2.50280 A25 1.49467 -0.00006 0.00001 -0.00003 -0.00002 1.49465 A26 2.04543 0.00019 0.00218 0.00034 0.00252 2.04795 A27 1.90841 -0.00003 0.00003 -0.00021 -0.00018 1.90822 A28 2.10674 -0.00009 -0.00160 -0.00021 -0.00182 2.10492 A29 1.95900 0.00002 -0.00037 0.00016 -0.00021 1.95879 A30 1.91330 -0.00002 -0.00003 -0.00004 -0.00008 1.91322 A31 2.12283 -0.00025 -0.00067 -0.00025 -0.00093 2.12191 A32 2.09324 0.00030 0.00087 0.00031 0.00118 2.09442 A33 2.06654 -0.00005 -0.00013 -0.00007 -0.00020 2.06635 A34 2.10784 0.00003 0.00021 -0.00006 0.00014 2.10798 A35 2.08406 -0.00003 -0.00013 0.00003 -0.00010 2.08396 A36 2.09125 0.00000 -0.00007 0.00003 -0.00004 2.09121 A37 2.09903 0.00001 -0.00009 0.00008 -0.00001 2.09902 A38 2.08887 -0.00001 -0.00003 -0.00005 -0.00008 2.08879 A39 2.09528 -0.00000 0.00011 -0.00002 0.00009 2.09537 A40 2.08585 0.00000 -0.00005 0.00004 -0.00001 2.08584 A41 2.09864 0.00000 -0.00001 0.00008 0.00007 2.09871 A42 2.09868 -0.00001 0.00006 -0.00012 -0.00006 2.09863 A43 2.09610 -0.00002 0.00006 -0.00011 -0.00004 2.09605 A44 2.09679 -0.00000 -0.00002 -0.00000 -0.00002 2.09677 A45 2.09029 0.00002 -0.00004 0.00011 0.00007 2.09036 A46 2.11100 0.00002 -0.00000 0.00012 0.00012 2.11112 A47 2.08162 0.00002 0.00020 -0.00003 0.00017 2.08179 A48 2.09056 -0.00004 -0.00020 -0.00009 -0.00029 2.09027 A49 2.12251 -0.00006 -0.00023 -0.00036 -0.00058 2.12193 A50 2.09350 0.00012 0.00044 0.00045 0.00088 2.09438 A51 2.06660 -0.00005 -0.00019 -0.00008 -0.00027 2.06634 A52 2.10776 0.00004 0.00005 0.00018 0.00023 2.10799 A53 2.08376 -0.00000 0.00013 -0.00004 0.00009 2.08385 A54 2.09163 -0.00004 -0.00018 -0.00014 -0.00032 2.09131 A55 2.09908 -0.00001 0.00004 -0.00010 -0.00006 2.09902 A56 2.08899 -0.00001 -0.00018 0.00004 -0.00014 2.08885 A57 2.09511 0.00002 0.00014 0.00006 0.00020 2.09531 A58 2.08590 -0.00001 -0.00004 -0.00003 -0.00007 2.08583 A59 2.09851 0.00002 0.00011 0.00002 0.00013 2.09865 A60 2.09876 -0.00001 -0.00008 0.00001 -0.00007 2.09870 A61 2.09601 0.00002 -0.00006 0.00011 0.00006 2.09607 A62 2.09692 -0.00002 0.00010 -0.00020 -0.00010 2.09682 A63 2.09025 0.00001 -0.00004 0.00008 0.00004 2.09029 A64 2.11101 0.00001 0.00019 -0.00008 0.00011 2.11112 A65 2.08180 -0.00000 0.00027 -0.00021 0.00006 2.08186 A66 2.09038 -0.00001 -0.00046 0.00029 -0.00017 2.09021 D1 -3.10796 0.00001 -0.00123 0.00065 -0.00058 -3.10854 D2 0.05787 -0.00001 -0.00057 0.00036 -0.00021 0.05765 D3 1.27157 0.00002 -0.00115 0.00031 -0.00084 1.27073 D4 -1.84579 0.00001 -0.00049 0.00002 -0.00047 -1.84626 D5 -1.02526 0.00003 0.00030 -0.00023 0.00008 -1.02518 D6 2.14057 0.00001 0.00096 -0.00052 0.00044 2.14101 D7 -0.05284 0.00001 0.00053 -0.00032 0.00021 -0.05263 D8 -2.19003 0.00011 0.00186 -0.00014 0.00172 -2.18831 D9 1.90296 0.00001 0.00015 -0.00017 -0.00003 1.90293 D10 1.90272 -0.00004 -0.00005 -0.00009 -0.00013 1.90259 D11 -0.23447 0.00006 0.00128 0.00009 0.00137 -0.23309 D12 -2.42466 -0.00004 -0.00043 0.00006 -0.00037 -2.42504 D13 -2.19029 0.00003 0.00066 0.00068 0.00135 -2.18894 D14 1.95571 0.00013 0.00199 0.00087 0.00285 1.95856 D15 -0.23449 0.00003 0.00028 0.00083 0.00111 -0.23338 D16 -0.43966 -0.00002 -0.01251 0.00063 -0.01187 -0.45153 D17 2.73875 -0.00003 -0.01312 0.00021 -0.01291 2.72585 D18 1.33971 -0.00002 -0.01172 -0.00039 -0.01211 1.32760 D19 -1.76506 -0.00004 -0.01234 -0.00081 -0.01315 -1.77821 D20 -2.75593 0.00002 -0.01094 0.00025 -0.01069 -2.76662 D21 0.42248 0.00000 -0.01155 -0.00018 -0.01173 0.41076 D22 -3.09540 -0.00002 0.00128 -0.00022 0.00106 -3.09435 D23 0.04115 -0.00001 0.00229 -0.00068 0.00161 0.04275 D24 0.01759 -0.00000 0.00050 0.00013 0.00062 0.01821 D25 -3.12905 0.00001 0.00152 -0.00034 0.00117 -3.12787 D26 3.09691 0.00002 -0.00131 -0.00005 -0.00136 3.09556 D27 -0.06155 0.00001 0.00062 -0.00038 0.00024 -0.06131 D28 -0.02757 0.00001 -0.00084 -0.00026 -0.00109 -0.02867 D29 3.09715 -0.00000 0.00109 -0.00059 0.00050 3.09765 D30 -0.00005 -0.00000 0.00009 -0.00000 0.00008 0.00003 D31 3.13736 -0.00000 -0.00014 -0.00020 -0.00033 3.13703 D32 -3.13671 -0.00001 -0.00090 0.00045 -0.00045 -3.13716 D33 0.00070 -0.00001 -0.00112 0.00026 -0.00087 -0.00017 D34 -0.00862 0.00000 -0.00037 0.00001 -0.00036 -0.00898 D35 3.13740 0.00000 -0.00041 0.00010 -0.00031 3.13709 D36 3.13714 0.00000 -0.00015 0.00020 0.00005 3.13719 D37 -0.00003 0.00000 -0.00019 0.00029 0.00010 0.00007 D38 -0.00013 0.00001 0.00006 -0.00012 -0.00006 -0.00019 D39 -3.13707 0.00000 -0.00015 0.00034 0.00018 -3.13689 D40 3.13702 0.00001 0.00010 -0.00022 -0.00011 3.13690 D41 0.00008 -0.00000 -0.00011 0.00024 0.00013 0.00021 D42 0.01767 -0.00001 0.00052 0.00025 0.00077 0.01844 D43 -3.09570 0.00001 -0.00269 0.00079 -0.00190 -3.09761 D44 -3.12868 -0.00001 0.00074 -0.00022 0.00052 -3.12816 D45 0.04113 0.00001 -0.00247 0.00032 -0.00215 0.03897 D46 0.05786 -0.00001 -0.00058 0.00036 -0.00022 0.05765 D47 2.13821 0.00015 0.00162 0.00070 0.00232 2.14053 D48 -1.84681 0.00005 -0.00058 0.00059 0.00000 -1.84681 D49 -3.10764 -0.00002 0.00214 -0.00010 0.00204 -3.10559 D50 -1.02729 0.00014 0.00434 0.00024 0.00458 -1.02271 D51 1.27088 0.00004 0.00213 0.00013 0.00227 1.27314 D52 1.32271 -0.00002 0.00687 -0.00006 0.00680 1.32951 D53 -1.78194 -0.00003 0.00461 0.00013 0.00473 -1.77721 D54 -0.45528 -0.00001 0.00635 -0.00013 0.00622 -0.44906 D55 2.72325 -0.00002 0.00409 0.00006 0.00415 2.72740 D56 -2.77271 0.00007 0.00861 -0.00011 0.00851 -2.76421 D57 0.40582 0.00006 0.00636 0.00008 0.00644 0.41225 D58 -3.10171 -0.00002 -0.00221 -0.00009 -0.00230 -3.10401 D59 0.04955 -0.00002 -0.00269 0.00010 -0.00259 0.04696 D60 0.00349 0.00000 0.00004 -0.00027 -0.00023 0.00326 D61 -3.12844 0.00000 -0.00044 -0.00008 -0.00052 -3.12896 D62 3.10060 0.00002 0.00221 0.00045 0.00266 3.10326 D63 -0.04091 0.00001 0.00229 0.00009 0.00238 -0.03852 D64 -0.00524 0.00001 0.00004 0.00063 0.00067 -0.00457 D65 3.13644 0.00000 0.00012 0.00028 0.00040 3.13684 D66 0.00013 -0.00001 0.00001 -0.00029 -0.00028 -0.00015 D67 -3.13719 -0.00000 -0.00016 -0.00003 -0.00019 -3.13738 D68 3.13202 -0.00001 0.00049 -0.00048 0.00001 3.13203 D69 -0.00530 -0.00000 0.00032 -0.00022 0.00010 -0.00520 D70 -0.00210 0.00001 -0.00013 0.00050 0.00037 -0.00173 D71 -3.13844 0.00001 0.00002 0.00028 0.00030 -3.13814 D72 3.13521 0.00000 0.00004 0.00023 0.00027 3.13548 D73 -0.00113 0.00000 0.00019 0.00002 0.00021 -0.00093 D74 0.00037 0.00000 0.00020 -0.00014 0.00007 0.00044 D75 -3.13580 0.00000 0.00002 -0.00018 -0.00016 -3.13596 D76 3.13672 0.00000 0.00005 0.00008 0.00013 3.13685 D77 0.00055 -0.00000 -0.00014 0.00004 -0.00010 0.00045 D78 0.00336 -0.00001 -0.00016 -0.00044 -0.00059 0.00277 D79 -3.13832 -0.00000 -0.00024 -0.00008 -0.00032 -3.13864 D80 3.13955 -0.00001 0.00003 -0.00040 -0.00037 3.13918 D81 -0.00213 -0.00000 -0.00005 -0.00004 -0.00009 -0.00222 D82 -3.10252 -0.00001 -0.00034 -0.00024 -0.00058 -3.10310 D83 0.04829 0.00000 -0.00005 -0.00010 -0.00014 0.04815 D84 0.00281 0.00001 0.00028 0.00019 0.00046 0.00327 D85 -3.12957 0.00001 0.00057 0.00033 0.00090 -3.12867 D86 3.10158 0.00000 0.00034 0.00040 0.00074 3.10232 D87 -0.03972 -0.00001 0.00029 -0.00004 0.00025 -0.03947 D88 -0.00437 -0.00001 -0.00024 -0.00001 -0.00025 -0.00462 D89 3.13752 -0.00002 -0.00030 -0.00044 -0.00074 3.13678 D90 0.00007 -0.00000 -0.00001 -0.00020 -0.00021 -0.00013 D91 -3.13706 -0.00000 -0.00012 -0.00014 -0.00026 -3.13731 D92 3.13241 -0.00001 -0.00030 -0.00034 -0.00064 3.13177 D93 -0.00472 -0.00001 -0.00041 -0.00028 -0.00069 -0.00541 D94 -0.00146 -0.00001 -0.00030 0.00003 -0.00027 -0.00174 D95 -3.13808 0.00000 0.00017 0.00001 0.00017 -3.13791 D96 3.13565 -0.00001 -0.00019 -0.00003 -0.00022 3.13542 D97 -0.00097 0.00001 0.00028 -0.00005 0.00022 -0.00075 D98 -0.00008 0.00001 0.00034 0.00015 0.00049 0.00041 D99 -3.13607 0.00001 0.00035 -0.00002 0.00033 -3.13573 D100 3.13654 -0.00000 -0.00013 0.00017 0.00004 3.13658 D101 0.00055 -0.00000 -0.00012 0.00000 -0.00012 0.00044 D102 0.00304 -0.00000 -0.00006 -0.00016 -0.00022 0.00282 D103 -3.13885 0.00001 -0.00000 0.00028 0.00027 -3.13857 D104 3.13906 -0.00000 -0.00007 0.00001 -0.00007 3.13899 D105 -0.00284 0.00001 -0.00002 0.00045 0.00043 -0.00241 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.054430 0.001800 NO RMS Displacement 0.010355 0.001200 NO Predicted change in Energy=-2.355204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005143 -0.031500 0.141783 2 6 0 0.043227 0.011383 1.665430 3 6 0 0.906581 0.055754 2.752430 4 6 0 0.302385 0.021054 4.018955 5 6 0 -1.090659 -0.054006 4.169274 6 6 0 -1.951320 -0.087496 3.060880 7 6 0 -1.339995 -0.041655 1.814653 8 6 0 -1.617465 -0.000028 0.315551 9 6 0 -2.407229 -1.098774 -0.349727 10 6 0 -2.458918 -2.393865 0.186065 11 6 0 -3.158203 -3.409174 -0.466883 12 6 0 -3.819455 -3.147863 -1.668673 13 6 0 -3.777462 -1.862303 -2.211201 14 6 0 -3.078593 -0.848569 -1.555110 15 1 0 -3.051708 0.151992 -1.981306 16 1 0 -4.292987 -1.646291 -3.143550 17 1 0 -4.366808 -3.938242 -2.175453 18 1 0 -3.189837 -4.405676 -0.033525 19 1 0 -1.954244 -2.603135 1.125753 20 1 0 -1.998481 0.975377 -0.008799 21 1 0 -3.029135 -0.141328 3.190794 22 1 0 -1.510625 -0.082635 5.171660 23 1 0 0.926557 0.048616 4.908681 24 1 0 1.987246 0.109827 2.649039 25 1 0 0.297617 -1.007494 -0.255181 26 6 0 0.624893 1.065899 -0.677976 27 6 0 0.787560 2.362364 -0.168216 28 6 0 1.330879 3.376607 -0.956995 29 6 0 1.722106 3.112914 -2.271291 30 6 0 1.567476 1.826061 -2.789682 31 6 0 1.025238 0.813321 -1.997876 32 1 0 0.909801 -0.188277 -2.406499 33 1 0 1.873641 1.608104 -3.809703 34 1 0 2.148509 3.902494 -2.884373 35 1 0 1.452646 4.374187 -0.542462 36 1 0 0.493937 2.573338 0.856865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525017 0.000000 3 C 2.766646 1.388855 0.000000 4 C 3.889704 2.367770 1.403689 0.000000 5 C 4.171275 2.749401 2.451216 1.403140 0.000000 6 C 3.508827 2.436242 2.878066 2.451301 1.403709 7 C 2.140193 1.392258 2.436394 2.749598 2.367818 8 C 1.621964 2.140141 3.508889 4.171507 3.889939 9 C 2.674074 3.361256 4.683765 5.261312 4.821439 10 C 3.406427 3.772859 4.890138 5.305438 4.817990 11 C 4.660573 5.147438 6.236359 6.623057 6.084887 12 C 5.247709 6.001449 7.221131 7.705889 7.148420 13 C 4.808198 5.756443 7.089206 7.681604 7.155370 14 C 3.604600 4.566963 5.937534 6.577040 6.111611 15 H 3.717894 4.785089 6.171351 6.875334 6.458931 16 H 5.637958 6.684079 8.043322 8.671733 8.140496 17 H 6.297328 7.056935 8.248919 8.709080 8.128715 18 H 5.413541 5.731453 6.666824 6.943641 6.403679 19 H 3.373500 3.334193 4.230849 4.511026 4.062863 20 H 2.238275 2.810853 4.112113 4.735770 4.397734 21 H 4.295702 3.433578 3.964955 3.436749 2.173186 22 H 5.250595 3.836267 3.422676 2.150927 1.087184 23 H 4.857756 3.361597 2.156356 1.087181 2.150909 24 H 3.205607 2.180915 1.086945 2.173317 3.436780 25 H 1.096270 2.188966 3.247623 4.396154 4.734158 26 C 1.507725 2.634747 3.587119 4.822538 5.262427 27 C 2.540682 3.073012 3.723545 4.821776 5.308518 28 C 3.821971 4.456444 4.996791 6.089138 6.626581 29 C 4.323616 5.285442 5.937094 7.151391 7.708560 30 C 3.810138 5.046228 5.855405 7.156538 7.682929 31 C 2.520625 3.876501 4.811797 6.111665 6.577462 32 H 2.712092 4.167903 5.164698 6.457494 6.874639 33 H 4.672513 5.989743 6.812238 8.140974 8.672587 34 H 5.410374 6.346154 6.936378 8.132016 8.712063 35 H 4.690780 5.088743 5.459246 6.409320 6.948219 36 H 2.746926 2.724065 3.178313 4.068127 4.515078 6 7 8 9 10 6 C 0.000000 7 C 1.388849 0.000000 8 C 2.766937 1.525133 0.000000 9 C 3.586471 2.634584 1.507834 0.000000 10 C 3.720424 3.072000 2.540722 1.402500 0.000000 11 C 4.993518 4.455500 3.822088 2.432208 1.395060 12 C 5.935019 5.284867 4.323745 2.816517 2.420667 13 C 5.854876 5.046138 3.810266 2.434256 2.787114 14 C 4.812207 3.876743 2.520771 1.402241 2.409072 15 H 5.166415 4.168545 2.712142 2.154488 3.395628 16 H 6.812355 5.989891 4.672684 3.414865 3.874146 17 H 6.934119 6.345545 5.410501 3.903307 3.406158 18 H 5.454901 5.087471 4.690836 3.412926 2.151707 19 H 3.173824 2.722695 2.747001 2.155305 1.086970 20 H 3.248823 2.189277 1.096262 2.141357 3.406137 21 H 1.086950 2.181030 3.206213 3.720049 3.798351 22 H 2.156300 3.361591 4.857987 5.685258 5.576487 23 H 3.422729 3.836459 5.250834 6.330994 6.303194 24 H 3.964953 3.433610 4.295483 5.455706 5.665959 25 H 4.111006 2.810486 2.237914 2.708036 3.116923 26 C 4.684681 3.361645 2.674223 3.739963 4.714491 27 C 4.891864 3.773270 3.405741 4.713714 5.769476 28 C 6.238281 5.147826 4.659803 5.862700 6.997678 29 C 7.222792 6.001892 5.247370 6.203397 7.337860 30 C 7.090324 5.756878 4.808422 5.505118 6.547878 31 C 5.938213 4.567350 3.605185 4.260790 5.214881 32 H 6.171580 4.785520 3.719148 4.007742 4.788974 33 H 8.044271 6.684500 5.638407 6.133879 7.124113 34 H 8.250736 7.057394 6.296964 7.224393 8.384517 35 H 6.669158 5.731884 5.412534 6.699932 7.850963 36 H 4.232847 3.334494 3.372425 4.832911 5.817425 11 12 13 14 15 11 C 0.000000 12 C 1.396366 0.000000 13 C 2.412248 1.395982 0.000000 14 C 2.783393 2.418373 1.395181 0.000000 15 H 3.871269 3.402385 2.153359 1.087883 0.000000 16 H 3.400005 2.157362 1.087060 2.152732 2.474956 17 H 2.158669 1.086793 2.158271 3.404469 4.300837 18 H 1.087113 2.156901 3.399460 3.870479 4.958354 19 H 2.153069 3.403610 3.874045 3.395540 4.295227 20 H 4.558409 4.803358 4.008464 2.623833 2.382863 21 H 4.906535 5.768734 5.718680 4.798566 5.180460 22 H 6.750818 7.843245 7.925428 6.949433 7.320855 23 H 7.585398 8.718010 8.744835 7.656811 7.956708 24 H 6.969073 7.935550 7.793785 6.652527 6.843459 25 H 4.213736 4.850714 4.600324 3.621307 3.942320 26 C 5.863672 6.203991 5.505077 4.260324 4.006406 27 C 6.997778 7.337477 6.546833 5.213512 4.786754 28 C 8.151005 8.342730 7.423904 6.136228 5.536643 29 C 8.343317 8.382684 7.416309 6.265219 5.624984 30 C 7.425303 7.417251 6.519742 5.501252 4.979241 31 C 6.137962 6.266610 5.501854 4.449645 4.130268 32 H 5.539399 5.627557 4.981058 4.131359 3.998765 33 H 7.852833 7.721048 6.821576 5.970180 5.451821 34 H 9.352323 9.316762 8.294768 7.187637 6.474878 35 H 9.046897 9.254439 8.308582 6.988187 6.339275 36 H 7.133083 7.597094 6.879882 5.503638 5.146817 16 17 18 19 20 16 H 0.000000 17 H 2.489116 0.000000 18 H 4.301557 2.488295 0.000000 19 H 4.961070 4.301272 2.473817 0.000000 20 H 4.686637 5.869159 5.511413 3.754320 0.000000 21 H 6.632205 6.708393 5.348526 3.388256 3.542128 22 H 8.906698 8.775167 6.971542 4.787388 5.309854 23 H 9.744473 9.700500 7.823734 5.444386 5.796235 24 H 8.722348 8.946317 7.374829 5.021544 4.868192 25 H 5.461170 5.833832 4.874331 3.086086 3.043772 26 C 6.133561 7.225023 6.701165 4.833963 2.708890 27 C 7.122772 8.384161 7.851382 5.817906 3.116275 28 C 7.851012 9.351754 9.047298 7.133525 4.213029 29 C 7.719599 9.316806 9.255484 7.597939 4.850845 30 C 6.821106 8.295795 8.310414 6.881201 4.601415 31 C 5.970408 7.189093 6.990240 5.505138 3.622922 32 H 5.453260 6.477517 6.342278 5.148893 3.944764 33 H 7.004438 8.507405 8.721461 7.532992 5.462650 34 H 8.505825 10.219054 10.278665 8.673921 5.833907 35 H 8.719181 10.277606 9.944730 7.941843 4.873087 36 H 7.531482 8.673089 7.941638 5.732518 3.084639 21 22 23 24 25 21 H 0.000000 22 H 2.496627 0.000000 23 H 4.316794 2.454840 0.000000 24 H 5.051797 4.316916 2.496956 0.000000 25 H 4.867470 5.794455 5.308145 3.540868 0.000000 26 C 5.456803 6.332283 5.686528 3.720095 2.141220 27 C 5.667325 6.306659 5.581006 3.801328 3.406398 28 C 6.970634 7.589526 6.756119 4.909801 4.558565 29 C 7.937175 8.721216 7.846962 5.770483 4.803294 30 C 7.795226 8.746473 7.926845 5.718509 4.008151 31 C 6.653690 7.657387 6.949463 4.797309 2.623315 32 H 6.844494 7.956011 7.319034 5.177665 2.382027 33 H 8.723800 9.745601 8.907255 6.631221 4.686132 34 H 8.948081 9.704133 8.779364 6.710363 5.869108 35 H 7.376546 7.829140 6.978703 5.353152 5.511725 36 H 5.022815 5.448845 4.793599 3.392749 3.754669 26 27 28 29 30 26 C 0.000000 27 C 1.402547 0.000000 28 C 2.432209 1.395011 0.000000 29 C 2.816523 2.420667 1.396412 0.000000 30 C 2.434258 2.787109 2.412242 1.395934 0.000000 31 C 1.402215 2.409083 2.783394 2.418369 1.395214 32 H 2.154511 3.395678 3.871275 3.402350 2.153352 33 H 3.414831 3.874134 3.400020 2.157343 1.087054 34 H 3.903315 3.406126 2.158672 1.086796 2.158272 35 H 3.412962 2.151704 1.087120 2.156911 3.399430 36 H 2.155286 1.086975 2.153091 3.403660 3.874043 31 32 33 34 35 31 C 0.000000 32 H 1.087887 0.000000 33 H 2.152716 2.474865 0.000000 34 H 3.404498 4.300833 2.489179 0.000000 35 H 3.870487 4.958366 4.301548 2.488226 0.000000 36 H 3.395509 4.295230 4.961060 4.301294 2.473924 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562826 0.092251 0.583720 2 6 0 0.509400 1.612241 0.472128 3 6 0 1.063812 2.786273 0.965276 4 6 0 0.516578 3.979999 0.469396 5 6 0 -0.527588 3.978719 -0.467895 6 6 0 -1.070762 2.783721 -0.965228 7 6 0 -0.512208 1.610958 -0.473755 8 6 0 -0.562032 0.090690 -0.584809 9 6 0 -1.842573 -0.657323 -0.312309 10 6 0 -2.835756 -0.131719 0.526939 11 6 0 -3.994654 -0.857596 0.803074 12 6 0 -4.182020 -2.123548 0.244416 13 6 0 -3.201872 -2.656907 -0.594395 14 6 0 -2.044622 -1.927951 -0.869945 15 1 0 -1.285538 -2.347615 -1.526574 16 1 0 -3.339615 -3.639289 -1.038974 17 1 0 -5.086395 -2.687431 0.457162 18 1 0 -4.754761 -0.431321 1.452952 19 1 0 -2.701444 0.856795 0.958569 20 1 0 -0.115408 -0.271860 -1.518016 21 1 0 -1.876698 2.796266 -1.694453 22 1 0 -0.920580 4.929782 -0.818615 23 1 0 0.906178 4.932032 0.821261 24 1 0 1.869874 2.800404 1.694327 25 1 0 0.116505 -0.270746 1.516908 26 6 0 1.844869 -0.653339 0.312250 27 6 0 2.836254 -0.127520 -0.529064 28 6 0 3.996151 -0.851781 -0.805000 29 6 0 4.186413 -2.116363 -0.244107 30 6 0 3.208141 -2.649882 0.596708 31 6 0 2.049832 -1.922493 0.872112 32 1 0 1.292266 -2.342329 1.530389 33 1 0 3.348180 -3.631061 1.043208 34 1 0 5.091722 -2.678854 -0.456582 35 1 0 4.754871 -0.425390 -1.456433 36 1 0 2.699706 0.860037 -0.962193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4008140 0.2906105 0.1829954 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.3256663737 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.06D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000399 -0.000256 -0.001510 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -771.736271760 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000063662 0.000023425 -0.000027462 2 6 0.000013854 -0.000057796 -0.000001886 3 6 -0.000026374 0.000055710 0.000016615 4 6 0.000039176 0.000003328 -0.000029286 5 6 -0.000053917 0.000005509 -0.000022685 6 6 0.000007826 0.000015462 0.000038671 7 6 0.000032817 -0.000012181 -0.000039439 8 6 -0.000087012 -0.000054047 0.000017932 9 6 -0.000037327 0.000064197 0.000061266 10 6 0.000016606 -0.000036448 -0.000025011 11 6 0.000016610 0.000013148 -0.000001390 12 6 0.000004354 0.000004800 -0.000005268 13 6 0.000030554 0.000002089 0.000009439 14 6 -0.000016213 -0.000015464 -0.000029865 15 1 -0.000008924 -0.000001044 0.000010360 16 1 -0.000000697 -0.000001045 0.000005773 17 1 -0.000008109 0.000002606 0.000006086 18 1 0.000000766 -0.000001446 -0.000004228 19 1 -0.000014602 0.000008931 0.000006194 20 1 0.000030542 0.000009733 -0.000002019 21 1 0.000000343 -0.000009133 -0.000008908 22 1 0.000006475 -0.000001174 0.000000080 23 1 -0.000000712 0.000003238 -0.000000403 24 1 0.000003656 -0.000021807 0.000011858 25 1 -0.000008062 -0.000004809 0.000011176 26 6 -0.000010079 0.000000057 0.000014844 27 6 -0.000009366 -0.000017367 -0.000000433 28 6 0.000008083 0.000004177 -0.000020807 29 6 -0.000002176 0.000020108 0.000030028 30 6 -0.000008714 -0.000040880 0.000021552 31 6 0.000022707 0.000033237 -0.000051050 32 1 0.000001078 0.000004257 0.000013228 33 1 -0.000001954 0.000006889 -0.000002014 34 1 -0.000001843 -0.000004803 -0.000002314 35 1 -0.000003083 -0.000004337 -0.000001464 36 1 0.000000054 0.000002882 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087012 RMS 0.000023712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057582 RMS 0.000010869 Search for a local minimum. Step number 29 out of a maximum of 216 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 24 25 26 27 28 29 DE= -2.73D-06 DEPred=-2.36D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 3.6512D+00 1.0561D-01 Trust test= 1.16D+00 RLast= 3.52D-02 DXMaxT set to 2.17D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 -1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00137 0.00561 0.01324 0.01623 Eigenvalues --- 0.01798 0.01980 0.02299 0.02644 0.02750 Eigenvalues --- 0.02754 0.02777 0.02791 0.02820 0.02829 Eigenvalues --- 0.02836 0.02841 0.02853 0.02856 0.02860 Eigenvalues --- 0.02861 0.02864 0.02865 0.02867 0.02869 Eigenvalues --- 0.02880 0.02884 0.02903 0.02973 0.03710 Eigenvalues --- 0.03955 0.05276 0.05474 0.07034 0.07072 Eigenvalues --- 0.08172 0.10923 0.14421 0.15489 0.15718 Eigenvalues --- 0.15939 0.15981 0.15990 0.15999 0.16001 Eigenvalues --- 0.16002 0.16006 0.16011 0.16023 0.16032 Eigenvalues --- 0.16075 0.19782 0.21527 0.21802 0.21995 Eigenvalues --- 0.22004 0.22007 0.22087 0.22224 0.23439 Eigenvalues --- 0.23597 0.24183 0.24844 0.25250 0.28534 Eigenvalues --- 0.29910 0.31811 0.32045 0.32275 0.32643 Eigenvalues --- 0.33233 0.33242 0.33246 0.33249 0.33261 Eigenvalues --- 0.33266 0.33277 0.33395 0.33423 0.33440 Eigenvalues --- 0.33635 0.33736 0.34007 0.34681 0.38901 Eigenvalues --- 0.42720 0.47540 0.50312 0.50443 0.50778 Eigenvalues --- 0.50850 0.50999 0.54139 0.55691 0.56505 Eigenvalues --- 0.56583 0.56640 0.56714 0.56889 0.57022 Eigenvalues --- 0.57562 0.61179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.35974474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46270 -0.75932 0.36909 -0.09665 0.00880 RFO-DIIS coefs: 0.02984 -0.01571 0.00166 -0.02755 0.02713 Iteration 1 RMS(Cart)= 0.00303267 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88186 -0.00000 0.00002 0.00008 0.00010 2.88196 R2 3.06507 0.00006 0.00028 -0.00002 0.00026 3.06533 R3 2.07165 -0.00000 0.00002 -0.00004 -0.00001 2.07164 R4 2.84919 -0.00000 -0.00025 0.00019 -0.00007 2.84912 R5 2.62456 0.00000 0.00002 0.00002 0.00003 2.62459 R6 2.63099 0.00000 -0.00005 -0.00002 -0.00007 2.63092 R7 2.65259 -0.00003 -0.00002 -0.00007 -0.00009 2.65249 R8 2.05403 0.00000 0.00001 -0.00001 0.00000 2.05403 R9 2.65155 0.00002 0.00006 0.00005 0.00011 2.65166 R10 2.05447 -0.00000 -0.00000 -0.00000 -0.00000 2.05447 R11 2.65263 -0.00004 -0.00001 -0.00011 -0.00012 2.65250 R12 2.05448 -0.00000 -0.00000 -0.00000 -0.00001 2.05447 R13 2.62454 0.00001 0.00000 0.00006 0.00006 2.62460 R14 2.05404 -0.00000 -0.00001 0.00001 -0.00000 2.05404 R15 2.88208 -0.00003 0.00003 -0.00008 -0.00005 2.88203 R16 2.84939 -0.00004 -0.00006 -0.00012 -0.00017 2.84922 R17 2.07164 -0.00000 -0.00005 0.00005 -0.00000 2.07163 R18 2.65034 0.00001 -0.00004 0.00009 0.00006 2.65040 R19 2.64985 0.00001 0.00016 -0.00014 0.00003 2.64988 R20 2.63628 -0.00002 0.00004 -0.00010 -0.00006 2.63623 R21 2.05408 -0.00000 -0.00001 0.00002 0.00001 2.05408 R22 2.63875 -0.00001 -0.00004 0.00005 0.00000 2.63875 R23 2.05435 -0.00000 -0.00001 0.00001 -0.00000 2.05434 R24 2.63802 -0.00001 0.00005 -0.00008 -0.00003 2.63800 R25 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R26 2.63651 -0.00003 -0.00004 0.00001 -0.00003 2.63648 R27 2.05425 -0.00000 0.00000 -0.00002 -0.00002 2.05423 R28 2.05580 -0.00001 -0.00003 0.00002 -0.00001 2.05579 R29 2.65043 -0.00001 -0.00007 0.00004 -0.00004 2.65039 R30 2.64980 0.00002 0.00012 -0.00006 0.00006 2.64986 R31 2.63619 0.00000 0.00006 -0.00004 0.00002 2.63621 R32 2.05408 0.00000 0.00004 -0.00003 0.00001 2.05410 R33 2.63884 -0.00002 -0.00006 0.00000 -0.00006 2.63878 R34 2.05436 -0.00001 0.00000 -0.00002 -0.00002 2.05434 R35 2.63793 0.00001 0.00012 -0.00007 0.00005 2.63798 R36 2.05375 -0.00000 -0.00001 -0.00000 -0.00001 2.05374 R37 2.63657 -0.00003 -0.00008 0.00000 -0.00008 2.63650 R38 2.05423 0.00000 -0.00001 0.00001 -0.00000 2.05423 R39 2.05581 -0.00001 0.00002 -0.00004 -0.00002 2.05579 A1 1.49467 -0.00001 0.00003 -0.00011 -0.00008 1.49459 A2 1.95849 0.00000 0.00001 -0.00000 0.00001 1.95850 A3 2.10540 -0.00001 -0.00002 -0.00019 -0.00022 2.10518 A4 1.90773 0.00000 -0.00016 0.00019 0.00004 1.90777 A5 2.04824 -0.00000 -0.00016 0.00013 -0.00003 2.04822 A6 1.91316 0.00001 0.00021 0.00001 0.00022 1.91338 A7 2.50239 0.00002 0.00001 0.00003 0.00005 2.50243 A8 1.64537 -0.00000 -0.00005 0.00007 0.00002 1.64539 A9 2.13522 -0.00001 0.00003 -0.00010 -0.00006 2.13516 A10 2.02397 0.00000 -0.00001 0.00002 0.00001 2.02397 A11 2.14740 0.00001 0.00003 0.00003 0.00006 2.14746 A12 2.11181 -0.00001 -0.00001 -0.00006 -0.00007 2.11174 A13 2.12389 0.00001 -0.00002 0.00005 0.00003 2.12392 A14 2.08365 -0.00000 0.00004 -0.00002 0.00002 2.08367 A15 2.07564 -0.00000 -0.00003 -0.00003 -0.00006 2.07558 A16 2.12399 -0.00000 0.00000 -0.00003 -0.00003 2.12396 A17 2.07566 -0.00000 -0.00005 -0.00001 -0.00007 2.07560 A18 2.08352 0.00001 0.00005 0.00004 0.00010 2.08362 A19 2.02402 -0.00000 0.00001 -0.00003 -0.00002 2.02399 A20 2.11155 0.00001 0.00010 -0.00001 0.00009 2.11164 A21 2.14760 -0.00001 -0.00011 0.00004 -0.00007 2.14754 A22 2.13500 0.00001 -0.00002 0.00008 0.00007 2.13506 A23 1.64522 0.00003 0.00016 -0.00007 0.00009 1.64531 A24 2.50280 -0.00003 -0.00014 -0.00002 -0.00016 2.50264 A25 1.49465 -0.00001 -0.00015 0.00011 -0.00004 1.49461 A26 2.04795 0.00001 0.00015 0.00014 0.00028 2.04823 A27 1.90822 -0.00001 -0.00030 -0.00005 -0.00034 1.90788 A28 2.10492 0.00001 0.00007 0.00002 0.00009 2.10500 A29 1.95879 -0.00001 0.00008 -0.00020 -0.00012 1.95868 A30 1.91322 0.00000 0.00007 -0.00001 0.00007 1.91329 A31 2.12191 0.00001 -0.00004 -0.00014 -0.00017 2.12174 A32 2.09442 0.00000 0.00005 0.00014 0.00020 2.09462 A33 2.06635 -0.00001 -0.00004 0.00000 -0.00004 2.06631 A34 2.10798 0.00000 0.00001 0.00002 0.00003 2.10801 A35 2.08396 -0.00000 -0.00003 0.00002 -0.00001 2.08394 A36 2.09121 0.00000 0.00002 -0.00003 -0.00002 2.09119 A37 2.09902 0.00000 0.00001 -0.00003 -0.00001 2.09900 A38 2.08879 0.00000 -0.00001 0.00004 0.00003 2.08882 A39 2.09537 -0.00000 -0.00000 -0.00001 -0.00002 2.09535 A40 2.08584 -0.00000 0.00002 -0.00002 0.00000 2.08584 A41 2.09871 -0.00000 0.00001 -0.00001 -0.00000 2.09871 A42 2.09863 0.00000 -0.00003 0.00003 -0.00000 2.09862 A43 2.09605 0.00001 -0.00003 0.00005 0.00002 2.09607 A44 2.09677 -0.00000 -0.00004 0.00001 -0.00003 2.09674 A45 2.09036 -0.00000 0.00007 -0.00006 0.00001 2.09036 A46 2.11112 -0.00000 0.00002 -0.00003 -0.00000 2.11112 A47 2.08179 -0.00000 -0.00005 0.00002 -0.00003 2.08176 A48 2.09027 0.00000 0.00002 0.00001 0.00004 2.09031 A49 2.12193 -0.00003 -0.00000 -0.00019 -0.00019 2.12174 A50 2.09438 0.00004 -0.00006 0.00026 0.00021 2.09459 A51 2.06634 -0.00001 0.00007 -0.00008 -0.00001 2.06633 A52 2.10799 0.00000 -0.00003 0.00004 0.00001 2.10800 A53 2.08385 0.00000 0.00006 -0.00003 0.00003 2.08388 A54 2.09131 -0.00000 -0.00004 -0.00001 -0.00005 2.09126 A55 2.09902 -0.00000 -0.00001 -0.00000 -0.00001 2.09901 A56 2.08885 -0.00000 -0.00007 0.00004 -0.00002 2.08882 A57 2.09531 0.00000 0.00007 -0.00004 0.00003 2.09534 A58 2.08583 0.00000 0.00002 -0.00002 0.00001 2.08584 A59 2.09865 0.00000 0.00002 0.00003 0.00005 2.09870 A60 2.09870 -0.00001 -0.00004 -0.00002 -0.00006 2.09864 A61 2.09607 0.00000 -0.00000 0.00000 0.00000 2.09607 A62 2.09682 -0.00001 -0.00003 -0.00004 -0.00007 2.09675 A63 2.09029 0.00000 0.00003 0.00003 0.00007 2.09036 A64 2.11112 -0.00000 -0.00006 0.00005 -0.00000 2.11112 A65 2.08186 -0.00001 -0.00007 -0.00004 -0.00011 2.08175 A66 2.09021 0.00001 0.00012 -0.00001 0.00011 2.09032 D1 -3.10854 0.00001 0.00044 0.00020 0.00063 -3.10791 D2 0.05765 -0.00000 0.00013 -0.00007 0.00006 0.05772 D3 1.27073 0.00001 0.00059 0.00004 0.00063 1.27136 D4 -1.84626 -0.00000 0.00029 -0.00023 0.00006 -1.84621 D5 -1.02518 0.00000 0.00027 0.00023 0.00050 -1.02468 D6 2.14101 -0.00001 -0.00004 -0.00003 -0.00007 2.14094 D7 -0.05263 0.00000 -0.00012 0.00006 -0.00006 -0.05269 D8 -2.18831 -0.00001 -0.00015 -0.00006 -0.00020 -2.18851 D9 1.90293 -0.00001 -0.00010 -0.00011 -0.00022 1.90272 D10 1.90259 0.00000 -0.00010 0.00003 -0.00007 1.90252 D11 -0.23309 -0.00001 -0.00013 -0.00009 -0.00022 -0.23331 D12 -2.42504 -0.00001 -0.00009 -0.00014 -0.00023 -2.42527 D13 -2.18894 0.00002 -0.00007 0.00032 0.00025 -2.18870 D14 1.95856 0.00001 -0.00009 0.00020 0.00010 1.95867 D15 -0.23338 0.00001 -0.00005 0.00014 0.00009 -0.23329 D16 -0.45153 0.00000 -0.00388 -0.00005 -0.00393 -0.45546 D17 2.72585 0.00000 -0.00413 -0.00003 -0.00417 2.72168 D18 1.32760 -0.00001 -0.00397 -0.00023 -0.00420 1.32340 D19 -1.77821 -0.00002 -0.00422 -0.00021 -0.00443 -1.78265 D20 -2.76662 -0.00000 -0.00412 0.00015 -0.00397 -2.77059 D21 0.41076 -0.00000 -0.00437 0.00016 -0.00421 0.40655 D22 -3.09435 -0.00001 -0.00016 -0.00031 -0.00046 -3.09481 D23 0.04275 -0.00002 -0.00026 -0.00050 -0.00076 0.04199 D24 0.01821 0.00000 0.00020 0.00001 0.00021 0.01843 D25 -3.12787 -0.00001 0.00010 -0.00019 -0.00009 -3.12796 D26 3.09556 0.00001 -0.00012 0.00023 0.00010 3.09566 D27 -0.06131 0.00000 -0.00015 0.00007 -0.00007 -0.06138 D28 -0.02867 -0.00000 -0.00034 0.00004 -0.00030 -0.02897 D29 3.09765 -0.00001 -0.00037 -0.00012 -0.00048 3.09717 D30 0.00003 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 D31 3.13703 -0.00000 -0.00010 0.00002 -0.00007 3.13696 D32 -3.13716 0.00001 0.00010 0.00015 0.00025 -3.13692 D33 -0.00017 0.00001 0.00001 0.00022 0.00022 0.00005 D34 -0.00898 0.00000 -0.00007 0.00003 -0.00004 -0.00902 D35 3.13709 -0.00000 -0.00008 0.00003 -0.00005 3.13704 D36 3.13719 0.00000 0.00002 -0.00004 -0.00002 3.13717 D37 0.00007 -0.00000 0.00000 -0.00003 -0.00003 0.00005 D38 -0.00019 -0.00000 -0.00005 0.00002 -0.00003 -0.00022 D39 -3.13689 -0.00000 0.00004 -0.00002 0.00002 -3.13687 D40 3.13690 0.00000 -0.00003 0.00001 -0.00002 3.13688 D41 0.00021 0.00000 0.00005 -0.00003 0.00003 0.00023 D42 0.01844 0.00000 0.00025 -0.00005 0.00020 0.01864 D43 -3.09761 0.00001 0.00027 0.00021 0.00049 -3.09712 D44 -3.12816 0.00000 0.00016 -0.00001 0.00015 -3.12801 D45 0.03897 0.00001 0.00018 0.00026 0.00044 0.03942 D46 0.05765 -0.00000 0.00013 -0.00007 0.00007 0.05771 D47 2.14053 0.00001 0.00022 0.00017 0.00039 2.14092 D48 -1.84681 0.00002 0.00051 -0.00005 0.00046 -1.84635 D49 -3.10559 -0.00001 0.00011 -0.00029 -0.00018 -3.10577 D50 -1.02271 0.00000 0.00020 -0.00005 0.00015 -1.02256 D51 1.27314 0.00001 0.00049 -0.00027 0.00021 1.27336 D52 1.32951 -0.00001 -0.00251 0.00011 -0.00239 1.32712 D53 -1.77721 0.00000 -0.00193 -0.00002 -0.00195 -1.77916 D54 -0.44906 -0.00001 -0.00244 -0.00015 -0.00260 -0.45166 D55 2.72740 0.00000 -0.00187 -0.00028 -0.00215 2.72525 D56 -2.76421 -0.00002 -0.00273 0.00015 -0.00258 -2.76679 D57 0.41225 -0.00000 -0.00216 0.00002 -0.00214 0.41012 D58 -3.10401 0.00002 0.00045 -0.00001 0.00044 -3.10357 D59 0.04696 0.00002 0.00054 0.00009 0.00062 0.04758 D60 0.00326 0.00000 -0.00013 0.00012 -0.00000 0.00326 D61 -3.12896 0.00000 -0.00003 0.00022 0.00019 -3.12877 D62 3.10326 -0.00002 -0.00029 -0.00005 -0.00035 3.10291 D63 -0.03852 -0.00002 -0.00042 -0.00004 -0.00047 -0.03899 D64 -0.00457 -0.00000 0.00026 -0.00017 0.00009 -0.00448 D65 3.13684 -0.00000 0.00013 -0.00016 -0.00003 3.13681 D66 -0.00015 -0.00000 -0.00011 0.00003 -0.00009 -0.00024 D67 -3.13738 0.00000 0.00005 -0.00007 -0.00003 -3.13741 D68 3.13203 -0.00001 -0.00021 -0.00007 -0.00028 3.13175 D69 -0.00520 -0.00000 -0.00005 -0.00017 -0.00022 -0.00542 D70 -0.00173 0.00000 0.00022 -0.00013 0.00009 -0.00164 D71 -3.13814 0.00001 0.00024 -0.00004 0.00020 -3.13794 D72 3.13548 -0.00000 0.00006 -0.00003 0.00003 3.13552 D73 -0.00093 0.00000 0.00008 0.00007 0.00015 -0.00078 D74 0.00044 -0.00000 -0.00008 0.00008 -0.00000 0.00043 D75 -3.13596 0.00000 -0.00002 0.00007 0.00005 -3.13591 D76 3.13685 -0.00001 -0.00010 -0.00001 -0.00012 3.13673 D77 0.00045 -0.00000 -0.00004 -0.00002 -0.00006 0.00039 D78 0.00277 0.00000 -0.00016 0.00007 -0.00009 0.00268 D79 -3.13864 0.00000 -0.00003 0.00006 0.00003 -3.13860 D80 3.13918 -0.00000 -0.00022 0.00008 -0.00014 3.13904 D81 -0.00222 -0.00000 -0.00009 0.00006 -0.00002 -0.00224 D82 -3.10310 -0.00000 -0.00006 -0.00013 -0.00019 -3.10328 D83 0.04815 -0.00000 0.00007 -0.00021 -0.00014 0.04801 D84 0.00327 0.00000 0.00018 -0.00014 0.00005 0.00332 D85 -3.12867 -0.00000 0.00031 -0.00021 0.00009 -3.12858 D86 3.10232 0.00000 0.00006 0.00021 0.00027 3.10259 D87 -0.03947 -0.00000 0.00004 0.00012 0.00016 -0.03931 D88 -0.00462 0.00000 -0.00018 0.00022 0.00004 -0.00457 D89 3.13678 -0.00000 -0.00020 0.00013 -0.00007 3.13671 D90 -0.00013 -0.00000 -0.00001 -0.00008 -0.00009 -0.00022 D91 -3.13731 -0.00000 -0.00011 0.00001 -0.00010 -3.13741 D92 3.13177 -0.00000 -0.00013 -0.00000 -0.00013 3.13164 D93 -0.00541 -0.00000 -0.00023 0.00009 -0.00014 -0.00556 D94 -0.00174 0.00000 -0.00018 0.00021 0.00003 -0.00171 D95 -3.13791 -0.00000 -0.00007 0.00001 -0.00006 -3.13797 D96 3.13542 0.00000 -0.00008 0.00012 0.00004 3.13547 D97 -0.00075 -0.00000 0.00004 -0.00008 -0.00005 -0.00079 D98 0.00041 0.00000 0.00019 -0.00013 0.00006 0.00047 D99 -3.13573 -0.00000 0.00006 -0.00017 -0.00011 -3.13584 D100 3.13658 0.00000 0.00007 0.00008 0.00015 3.13673 D101 0.00044 -0.00000 -0.00006 0.00004 -0.00002 0.00041 D102 0.00282 -0.00000 -0.00001 -0.00009 -0.00010 0.00272 D103 -3.13857 0.00000 0.00001 -0.00000 0.00001 -3.13856 D104 3.13899 0.00000 0.00012 -0.00005 0.00007 3.13906 D105 -0.00241 0.00000 0.00015 0.00004 0.00018 -0.00223 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.016427 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-2.402131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005034 -0.032069 0.141356 2 6 0 0.043588 0.010842 1.665044 3 6 0 0.907077 0.055571 2.751946 4 6 0 0.303059 0.021211 4.018510 5 6 0 -1.090020 -0.053820 4.169075 6 6 0 -1.950784 -0.087563 3.060850 7 6 0 -1.339579 -0.041967 1.814519 8 6 0 -1.617447 -0.000223 0.315521 9 6 0 -2.407948 -1.098421 -0.349580 10 6 0 -2.457608 -2.394255 0.184686 11 6 0 -3.157178 -3.409333 -0.468253 12 6 0 -3.820874 -3.147060 -1.668488 13 6 0 -3.780930 -1.860806 -2.209490 14 6 0 -3.081680 -0.847311 -1.553468 15 1 0 -3.056413 0.153806 -1.978441 16 1 0 -4.298408 -1.644076 -3.140577 17 1 0 -4.368619 -3.937225 -2.175175 18 1 0 -3.187189 -4.406410 -0.036107 19 1 0 -1.951235 -2.604226 1.123308 20 1 0 -1.997943 0.975448 -0.008634 21 1 0 -3.028593 -0.141350 3.190818 22 1 0 -1.509759 -0.082223 5.171558 23 1 0 0.927319 0.048993 4.908164 24 1 0 1.987748 0.109392 2.648480 25 1 0 0.297447 -1.008128 -0.255641 26 6 0 0.625049 1.065384 -0.678229 27 6 0 0.783520 2.362834 -0.169706 28 6 0 1.327160 3.377165 -0.958173 29 6 0 1.722993 3.112521 -2.270864 30 6 0 1.572630 1.824634 -2.788014 31 6 0 1.029976 0.811877 -1.996584 32 1 0 0.917841 -0.190533 -2.404108 33 1 0 1.882334 1.606044 -3.806830 34 1 0 2.149593 3.902136 -2.883755 35 1 0 1.445532 4.375541 -0.544599 36 1 0 0.486408 2.574585 0.854215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525068 0.000000 3 C 2.766732 1.388874 0.000000 4 C 3.889741 2.367749 1.403639 0.000000 5 C 4.171353 2.749439 2.451248 1.403199 0.000000 6 C 3.508912 2.436283 2.878068 2.451275 1.403644 7 C 2.140230 1.392222 2.436339 2.749514 2.367774 8 C 1.622105 2.140180 3.508917 4.171442 3.889849 9 C 2.674345 3.361429 4.684074 5.261496 4.821449 10 C 3.405425 3.772523 4.890151 5.306031 4.819055 11 C 4.659780 5.147179 6.236458 6.623663 6.085838 12 C 5.247794 6.001571 7.221538 7.706277 7.148625 13 C 4.809173 5.756910 7.089835 7.681727 7.154879 14 C 3.605940 4.567554 5.938179 6.577060 6.110960 15 H 3.720081 4.785962 6.172153 6.875104 6.457690 16 H 5.639389 6.684734 8.044110 8.671747 8.139636 17 H 6.297415 7.057059 8.249358 8.709507 8.128933 18 H 5.412251 5.730964 6.666748 6.944464 6.405210 19 H 3.371634 3.333373 4.230476 4.511868 4.064844 20 H 2.238141 2.810607 4.111705 4.735300 4.397382 21 H 4.295704 3.433576 3.964957 3.436772 2.173181 22 H 5.250681 3.836299 3.422660 2.150936 1.087180 23 H 4.857810 3.361587 2.156323 1.087179 2.150925 24 H 3.205754 2.180967 1.086947 2.173232 3.436787 25 H 1.096263 2.189012 3.247874 4.396355 4.734330 26 C 1.507690 2.634594 3.586832 4.822171 5.262170 27 C 2.540500 3.073382 3.724887 4.822364 5.308049 28 C 3.821856 4.456563 4.997443 6.089218 6.625940 29 C 4.323579 5.285091 5.936269 7.150429 7.707890 30 C 3.810193 5.045546 5.853520 7.154922 7.682406 31 C 2.520769 3.875840 4.809952 6.110230 6.577169 32 H 2.712231 4.166878 5.161936 6.455448 6.874368 33 H 4.672659 5.988912 6.809746 8.138904 8.672087 34 H 5.410331 6.345786 6.935491 8.130961 8.711319 35 H 4.690597 5.089063 5.460703 6.409945 6.947443 36 H 2.746694 2.725126 3.181788 4.070147 4.514635 6 7 8 9 10 6 C 0.000000 7 C 1.388881 0.000000 8 C 2.766870 1.525106 0.000000 9 C 3.586344 2.634546 1.507743 0.000000 10 C 3.721561 3.072393 2.540546 1.402531 0.000000 11 C 4.994408 4.455768 3.821924 2.432230 1.395031 12 C 5.935015 5.284862 4.323652 2.816523 2.420633 13 C 5.854085 5.045891 3.810264 2.434250 2.787082 14 C 4.811244 3.876446 2.520845 1.402254 2.409082 15 H 5.164797 4.168020 2.712308 2.154476 3.395629 16 H 6.811150 5.989524 4.672731 3.414856 3.874105 17 H 6.934103 6.345532 5.410407 3.903311 3.406122 18 H 5.456398 5.087911 4.690652 3.412957 2.151699 19 H 3.176107 2.723429 2.746773 2.155327 1.086974 20 H 3.248684 2.189170 1.096261 2.141327 3.406400 21 H 1.086949 2.181019 3.206023 3.719624 3.799793 22 H 2.156298 3.361591 4.857923 5.685277 5.577885 23 H 3.422673 3.836371 5.250774 6.331227 6.303843 24 H 3.964956 3.433585 4.295596 5.456127 5.665661 25 H 4.111094 2.810495 2.238060 2.708530 3.115375 26 C 4.684540 3.361515 2.674293 3.740205 4.713438 27 C 4.890537 3.771972 3.403547 4.711487 5.767183 28 C 6.237130 5.146822 4.658299 5.861082 6.995704 29 C 7.222489 6.001708 5.247581 6.203873 7.337011 30 C 7.090849 5.757470 4.810262 5.507740 6.548189 31 C 5.938986 4.568188 3.607518 4.263940 5.215406 32 H 6.172955 4.786944 3.722941 4.013256 4.790815 33 H 8.045255 6.685524 5.641129 6.137852 7.125285 34 H 8.250400 7.057198 6.297171 7.224873 8.383684 35 H 6.667347 5.730327 5.410079 6.697133 7.848343 36 H 4.230386 3.332080 3.368387 4.828808 5.814195 11 12 13 14 15 11 C 0.000000 12 C 1.396368 0.000000 13 C 2.412242 1.395969 0.000000 14 C 2.783406 2.418364 1.395165 0.000000 15 H 3.871276 3.402380 2.153362 1.087877 0.000000 16 H 3.399979 2.157324 1.087050 2.152713 2.474972 17 H 2.158667 1.086792 2.158257 3.404453 4.300828 18 H 1.087112 2.156893 3.399444 3.870491 4.958360 19 H 2.153035 3.403578 3.874015 3.395553 4.295230 20 H 4.558660 4.803464 4.008384 2.623633 2.382351 21 H 4.907651 5.768436 5.717155 4.796816 5.177753 22 H 6.752120 7.843514 7.924737 6.948545 7.319177 23 H 7.586105 8.718512 8.745052 7.656901 7.956535 24 H 6.968910 7.936044 7.794818 6.653627 6.844993 25 H 4.212531 4.850952 4.601928 3.623357 3.945441 26 C 5.862800 6.204155 5.506360 4.261958 4.009325 27 C 6.995438 7.335239 6.544774 5.211488 4.785020 28 C 8.148979 8.341002 7.422581 6.135018 5.535946 29 C 8.342665 8.383298 7.418283 6.267361 5.628697 30 C 7.426088 7.420307 6.525163 5.506904 4.987495 31 C 6.138947 6.269895 5.507575 4.455892 4.139078 32 H 5.542021 5.633615 4.990605 4.141391 4.011790 33 H 7.854730 7.726001 6.829575 5.978129 5.462895 34 H 9.351687 9.317431 8.296820 7.189793 6.478585 35 H 9.044060 9.251361 8.305407 6.985102 6.336123 36 H 7.129650 7.593019 6.875256 5.498869 5.141565 16 17 18 19 20 16 H 0.000000 17 H 2.489069 0.000000 18 H 4.301515 2.488277 0.000000 19 H 4.961030 4.301235 2.473802 0.000000 20 H 4.686482 5.869273 5.511756 3.754668 0.000000 21 H 6.630021 6.708071 5.350601 3.391320 3.542029 22 H 8.905478 8.775455 6.973675 4.789962 5.309556 23 H 9.744585 9.701061 7.824680 5.445253 5.795721 24 H 8.723737 8.946852 7.374242 5.020504 4.867858 25 H 5.463439 5.834071 4.872289 3.083115 3.043748 26 C 6.135532 7.225211 6.699702 4.832060 2.708604 27 C 7.120913 8.381957 7.849016 5.815708 3.112447 28 C 7.850016 9.350042 9.045086 7.131442 4.210247 29 C 7.722622 9.317501 9.254099 7.596153 4.850787 30 C 6.828274 8.298977 8.309920 6.879742 4.603809 31 C 5.977633 7.192406 6.989884 5.503735 3.625879 32 H 5.464836 6.483578 6.342896 5.147832 3.949634 33 H 7.014894 8.512611 8.721698 7.531858 5.466306 34 H 8.509003 10.219822 10.277270 8.672144 5.833856 35 H 8.715947 10.274493 9.941998 7.939589 4.868820 36 H 7.526614 8.669035 7.938657 5.730147 3.077945 21 22 23 24 25 21 H 0.000000 22 H 2.496735 0.000000 23 H 4.316798 2.454779 0.000000 24 H 5.051800 4.316850 2.496865 0.000000 25 H 4.867435 5.794634 5.308402 3.541171 0.000000 26 C 5.456632 6.332016 5.686142 3.719928 2.141345 27 C 5.665357 6.306072 5.582052 3.803990 3.406911 28 C 6.968978 7.588747 6.756516 4.911483 4.559019 29 C 7.936953 8.720478 7.845811 5.769647 4.803442 30 C 7.796330 8.745971 7.924675 5.715753 4.007935 31 C 6.655055 7.657149 6.947523 4.794521 2.622956 32 H 6.846894 7.955859 7.316201 5.173326 2.381021 33 H 8.725690 9.745153 8.904358 6.627376 4.685798 34 H 8.947839 9.703300 8.778078 6.709450 5.869252 35 H 7.373834 7.828145 6.979984 5.356284 5.512303 36 H 5.019088 5.448189 4.796615 3.398615 3.755438 26 27 28 29 30 26 C 0.000000 27 C 1.402529 0.000000 28 C 2.432212 1.395023 0.000000 29 C 2.816512 2.420642 1.396381 0.000000 30 C 2.434247 2.787093 2.412245 1.395961 0.000000 31 C 1.402245 2.409085 2.783400 2.418360 1.395174 32 H 2.154463 3.395626 3.871271 3.402380 2.153376 33 H 3.414853 3.874119 3.399991 2.157326 1.087054 34 H 3.903298 3.406121 2.158670 1.086790 2.158256 35 H 3.412944 2.151695 1.087111 2.156895 3.399440 36 H 2.155294 1.086981 2.153079 3.403622 3.874033 31 32 33 34 35 31 C 0.000000 32 H 1.087877 0.000000 33 H 2.152721 2.474988 0.000000 34 H 3.404455 4.300838 2.489083 0.000000 35 H 3.870484 4.958353 4.301519 2.488266 0.000000 36 H 3.395535 4.295193 4.961051 4.301278 2.473872 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562746 0.091836 0.584023 2 6 0 0.509674 1.611893 0.472487 3 6 0 1.064743 2.785809 0.965222 4 6 0 0.517870 3.979625 0.469304 5 6 0 -0.526610 3.978648 -0.467727 6 6 0 -1.070355 2.783839 -0.964707 7 6 0 -0.512048 1.610925 -0.473222 8 6 0 -0.562305 0.090716 -0.584515 9 6 0 -1.843002 -0.657016 -0.312481 10 6 0 -2.834836 -0.132521 0.529101 11 6 0 -3.993779 -0.858251 0.805286 12 6 0 -4.182640 -2.122938 0.244267 13 6 0 -3.203888 -2.655189 -0.596853 14 6 0 -2.046527 -1.926430 -0.872376 15 1 0 -1.288540 -2.345199 -1.530831 16 1 0 -3.342857 -3.636544 -1.043293 17 1 0 -5.087152 -2.686641 0.456903 18 1 0 -4.752802 -0.432861 1.457007 19 1 0 -2.699483 0.855131 0.962385 20 1 0 -0.115479 -0.271711 -1.517672 21 1 0 -1.876485 2.796486 -1.693715 22 1 0 -0.919278 4.929857 -0.818404 23 1 0 0.907923 4.931574 0.820887 24 1 0 1.870865 2.799818 1.694211 25 1 0 0.116428 -0.271097 1.517229 26 6 0 1.844668 -0.653760 0.312192 27 6 0 2.833699 -0.129812 -0.533020 28 6 0 3.993681 -0.853897 -0.809122 29 6 0 4.186401 -2.116368 -0.244405 30 6 0 3.210495 -2.648005 0.600389 31 6 0 2.052090 -1.920867 0.875846 32 1 0 1.296339 -2.339108 1.537201 33 1 0 3.352498 -3.627589 1.049764 34 1 0 5.091721 -2.678778 -0.457020 35 1 0 4.750502 -0.428970 -1.463698 36 1 0 2.695327 0.856200 -0.969095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4008130 0.2905152 0.1830248 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.3039625209 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.06D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000015 -0.000110 0.000069 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.736272093 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000010102 0.000007416 -0.000004738 2 6 0.000011888 -0.000034035 -0.000001184 3 6 -0.000007062 0.000029195 -0.000005050 4 6 -0.000005037 -0.000000492 -0.000000673 5 6 0.000003158 0.000005044 -0.000001601 6 6 -0.000002322 0.000020286 -0.000002339 7 6 0.000001288 -0.000021972 -0.000016408 8 6 -0.000042082 -0.000001585 0.000013266 9 6 -0.000013460 0.000004098 0.000021639 10 6 0.000007641 -0.000017502 -0.000012771 11 6 0.000003055 0.000005914 -0.000001588 12 6 0.000001536 0.000001752 -0.000004997 13 6 0.000013432 -0.000003856 0.000005193 14 6 0.000000593 -0.000000169 0.000007731 15 1 -0.000004429 -0.000000528 0.000002955 16 1 -0.000001359 0.000001865 -0.000001173 17 1 -0.000002422 0.000000262 0.000001396 18 1 -0.000000203 -0.000000970 -0.000001034 19 1 -0.000003229 0.000007386 0.000001923 20 1 0.000011893 0.000006779 -0.000000238 21 1 -0.000000102 -0.000006973 -0.000003676 22 1 -0.000000024 -0.000001168 0.000000176 23 1 0.000002804 0.000003073 -0.000000682 24 1 0.000001828 -0.000009424 0.000003982 25 1 0.000000610 0.000002913 0.000001769 26 6 0.000016291 -0.000022254 -0.000019315 27 6 0.000005370 0.000015249 -0.000002707 28 6 -0.000007627 -0.000005699 0.000009169 29 6 -0.000002279 -0.000007615 -0.000003269 30 6 -0.000002610 0.000005112 0.000004448 31 6 0.000000416 0.000011416 0.000008285 32 1 0.000000436 0.000003550 0.000000194 33 1 0.000000404 -0.000000082 0.000000148 34 1 0.000001981 0.000000174 -0.000000003 35 1 0.000000058 0.000001589 -0.000000330 36 1 -0.000000533 0.000001252 0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042082 RMS 0.000009419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027375 RMS 0.000005362 Search for a local minimum. Step number 30 out of a maximum of 216 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 24 25 26 27 28 29 30 DE= -3.33D-07 DEPred=-2.40D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.19D-02 DXMaxT set to 2.17D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 -1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00132 0.00564 0.01177 0.01614 Eigenvalues --- 0.01674 0.01980 0.02272 0.02620 0.02696 Eigenvalues --- 0.02751 0.02762 0.02777 0.02795 0.02827 Eigenvalues --- 0.02830 0.02841 0.02849 0.02854 0.02857 Eigenvalues --- 0.02861 0.02863 0.02864 0.02866 0.02870 Eigenvalues --- 0.02880 0.02891 0.02902 0.02944 0.03710 Eigenvalues --- 0.03876 0.04860 0.05395 0.07005 0.07072 Eigenvalues --- 0.08269 0.11128 0.14589 0.15348 0.15491 Eigenvalues --- 0.15795 0.15955 0.15987 0.15991 0.15999 Eigenvalues --- 0.16002 0.16003 0.16007 0.16016 0.16032 Eigenvalues --- 0.16048 0.19224 0.21118 0.21810 0.21983 Eigenvalues --- 0.21999 0.22006 0.22085 0.22227 0.22739 Eigenvalues --- 0.23589 0.24002 0.24237 0.25238 0.28430 Eigenvalues --- 0.29963 0.31761 0.32050 0.32187 0.32647 Eigenvalues --- 0.33236 0.33242 0.33246 0.33249 0.33262 Eigenvalues --- 0.33270 0.33277 0.33401 0.33424 0.33441 Eigenvalues --- 0.33638 0.33729 0.34059 0.34692 0.39111 Eigenvalues --- 0.42926 0.47487 0.50351 0.50444 0.50726 Eigenvalues --- 0.50845 0.50998 0.54000 0.55471 0.56283 Eigenvalues --- 0.56514 0.56621 0.56719 0.56804 0.57014 Eigenvalues --- 0.57562 0.61346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.03361465D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44251 -0.37847 -0.11613 0.06962 -0.01243 RFO-DIIS coefs: -0.01307 0.00604 0.00193 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00251048 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88196 -0.00000 0.00004 -0.00002 0.00003 2.88199 R2 3.06533 0.00003 0.00025 -0.00001 0.00023 3.06557 R3 2.07164 -0.00000 -0.00000 -0.00001 -0.00002 2.07162 R4 2.84912 0.00001 -0.00006 0.00004 -0.00001 2.84911 R5 2.62459 -0.00000 0.00006 -0.00005 0.00001 2.62460 R6 2.63092 0.00001 -0.00008 0.00006 -0.00002 2.63090 R7 2.65249 -0.00000 -0.00010 0.00007 -0.00003 2.65247 R8 2.05403 0.00000 -0.00000 0.00000 0.00000 2.05403 R9 2.65166 -0.00000 0.00010 -0.00007 0.00003 2.65169 R10 2.05447 0.00000 -0.00000 0.00001 0.00000 2.05447 R11 2.65250 -0.00000 -0.00011 0.00008 -0.00003 2.65247 R12 2.05447 0.00000 -0.00001 0.00000 -0.00000 2.05447 R13 2.62460 -0.00001 0.00006 -0.00006 0.00000 2.62461 R14 2.05404 0.00000 -0.00000 0.00000 -0.00000 2.05403 R15 2.88203 -0.00002 -0.00004 -0.00003 -0.00007 2.88196 R16 2.84922 -0.00001 -0.00014 0.00003 -0.00011 2.84911 R17 2.07163 0.00000 -0.00003 0.00002 -0.00001 2.07163 R18 2.65040 0.00000 0.00004 0.00000 0.00004 2.65044 R19 2.64988 -0.00001 0.00001 -0.00004 -0.00003 2.64984 R20 2.63623 -0.00000 -0.00003 -0.00001 -0.00004 2.63619 R21 2.05408 -0.00000 0.00001 -0.00000 0.00001 2.05410 R22 2.63875 -0.00000 0.00001 0.00002 0.00002 2.63878 R23 2.05434 0.00000 -0.00001 0.00000 -0.00000 2.05434 R24 2.63800 -0.00001 -0.00001 -0.00001 -0.00003 2.63797 R25 2.05374 0.00000 -0.00000 0.00000 -0.00000 2.05374 R26 2.63648 -0.00001 -0.00002 0.00002 -0.00000 2.63648 R27 2.05423 0.00000 -0.00001 0.00001 0.00000 2.05423 R28 2.05579 -0.00000 -0.00001 0.00000 -0.00001 2.05578 R29 2.65039 0.00001 -0.00004 0.00005 0.00002 2.65041 R30 2.64986 -0.00001 0.00005 -0.00006 -0.00001 2.64985 R31 2.63621 -0.00001 0.00003 -0.00004 -0.00001 2.63620 R32 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R33 2.63878 0.00000 -0.00005 0.00004 -0.00001 2.63877 R34 2.05434 0.00000 -0.00001 0.00001 0.00000 2.05434 R35 2.63798 -0.00001 0.00005 -0.00005 0.00000 2.63799 R36 2.05374 0.00000 -0.00001 0.00001 0.00000 2.05374 R37 2.63650 -0.00000 -0.00006 0.00003 -0.00003 2.63647 R38 2.05423 0.00000 -0.00000 0.00000 -0.00000 2.05423 R39 2.05579 -0.00000 -0.00001 0.00000 -0.00001 2.05578 A1 1.49459 -0.00001 -0.00005 0.00002 -0.00003 1.49455 A2 1.95850 0.00000 0.00002 0.00002 0.00004 1.95854 A3 2.10518 -0.00001 -0.00007 -0.00008 -0.00014 2.10503 A4 1.90777 0.00000 0.00001 -0.00001 -0.00000 1.90777 A5 2.04822 0.00001 -0.00005 0.00011 0.00005 2.04827 A6 1.91338 -0.00000 0.00011 -0.00003 0.00007 1.91345 A7 2.50243 0.00000 0.00003 0.00002 0.00005 2.50249 A8 1.64539 -0.00000 0.00001 -0.00001 -0.00001 1.64538 A9 2.13516 -0.00000 -0.00003 -0.00000 -0.00004 2.13512 A10 2.02397 0.00000 -0.00000 0.00001 0.00000 2.02398 A11 2.14746 0.00000 0.00002 0.00002 0.00004 2.14750 A12 2.11174 -0.00000 -0.00001 -0.00003 -0.00004 2.11170 A13 2.12392 0.00000 0.00002 -0.00000 0.00002 2.12394 A14 2.08367 -0.00000 0.00004 -0.00005 -0.00002 2.08365 A15 2.07558 0.00000 -0.00006 0.00006 -0.00000 2.07558 A16 2.12396 -0.00000 -0.00001 -0.00000 -0.00001 2.12394 A17 2.07560 0.00000 -0.00006 0.00004 -0.00002 2.07558 A18 2.08362 0.00000 0.00007 -0.00004 0.00003 2.08365 A19 2.02399 -0.00000 -0.00002 0.00000 -0.00002 2.02398 A20 2.11164 0.00000 0.00010 -0.00003 0.00007 2.11171 A21 2.14754 -0.00000 -0.00008 0.00003 -0.00005 2.14748 A22 2.13506 0.00000 0.00004 0.00000 0.00004 2.13511 A23 1.64531 0.00001 0.00010 -0.00000 0.00009 1.64540 A24 2.50264 -0.00001 -0.00014 0.00000 -0.00014 2.50250 A25 1.49461 -0.00000 -0.00007 0.00001 -0.00006 1.49455 A26 2.04823 -0.00000 0.00014 -0.00005 0.00009 2.04831 A27 1.90788 -0.00000 -0.00020 0.00003 -0.00018 1.90770 A28 2.10500 0.00001 0.00004 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-0.45166 -0.00001 -0.00420 0.00009 -0.00412 -0.45578 D55 2.72525 -0.00000 -0.00361 -0.00013 -0.00374 2.72151 D56 -2.76679 -0.00001 -0.00430 0.00010 -0.00420 -2.77099 D57 0.41012 -0.00000 -0.00371 -0.00011 -0.00382 0.40630 D58 -3.10357 0.00001 0.00057 -0.00016 0.00041 -3.10316 D59 0.04758 0.00001 0.00078 -0.00020 0.00057 0.04816 D60 0.00326 0.00000 -0.00001 0.00005 0.00004 0.00330 D61 -3.12877 0.00000 0.00020 0.00000 0.00020 -3.12857 D62 3.10291 -0.00001 -0.00053 0.00011 -0.00041 3.10249 D63 -0.03899 -0.00001 -0.00056 0.00015 -0.00041 -0.03940 D64 -0.00448 -0.00000 0.00005 -0.00009 -0.00004 -0.00452 D65 3.13681 -0.00000 0.00002 -0.00006 -0.00004 3.13677 D66 -0.00024 0.00000 -0.00005 0.00004 -0.00001 -0.00025 D67 -3.13741 0.00000 0.00005 -0.00004 0.00000 -3.13740 D68 3.13175 -0.00000 -0.00026 0.00009 -0.00017 3.13158 D69 -0.00542 -0.00000 -0.00016 0.00000 -0.00016 -0.00558 D70 -0.00164 -0.00000 0.00007 -0.00009 -0.00002 -0.00166 D71 -3.13794 0.00000 0.00016 -0.00007 0.00009 -3.13785 D72 3.13552 -0.00000 -0.00003 -0.00001 -0.00003 3.13548 D73 -0.00078 0.00000 0.00006 0.00001 0.00008 -0.00071 D74 0.00043 -0.00000 -0.00004 0.00005 0.00001 0.00045 D75 -3.13591 0.00000 0.00007 0.00001 0.00008 -3.13583 D76 3.13673 -0.00000 -0.00012 0.00003 -0.00009 3.13664 D77 0.00039 -0.00000 -0.00002 -0.00001 -0.00003 0.00036 D78 0.00268 0.00000 -0.00002 0.00004 0.00002 0.00270 D79 -3.13860 0.00000 0.00001 0.00001 0.00001 -3.13859 D80 3.13904 -0.00000 -0.00013 0.00008 -0.00004 3.13900 D81 -0.00224 -0.00000 -0.00010 0.00005 -0.00005 -0.00229 D82 -3.10328 0.00000 -0.00011 0.00007 -0.00004 -3.10332 D83 0.04801 -0.00000 -0.00008 0.00005 -0.00004 0.04797 D84 0.00332 -0.00000 0.00001 -0.00002 -0.00002 0.00330 D85 -3.12858 -0.00000 0.00003 -0.00005 -0.00002 -3.12859 D86 3.10259 -0.00000 0.00015 -0.00008 0.00007 3.10266 D87 -0.03931 -0.00000 0.00009 -0.00002 0.00007 -0.03924 D88 -0.00457 0.00000 0.00004 0.00001 0.00005 -0.00452 D89 3.13671 0.00000 -0.00002 0.00007 0.00005 3.13677 D90 -0.00022 -0.00000 -0.00004 0.00000 -0.00004 -0.00026 D91 -3.13741 0.00000 -0.00003 0.00003 -0.00001 -3.13742 D92 3.13164 -0.00000 -0.00007 0.00003 -0.00004 3.13160 D93 -0.00556 0.00000 -0.00006 0.00005 -0.00001 -0.00556 D94 -0.00171 0.00000 0.00002 0.00003 0.00005 -0.00166 D95 -3.13797 0.00000 0.00000 0.00006 0.00006 -3.13791 D96 3.13547 0.00000 0.00002 0.00001 0.00002 3.13549 D97 -0.00079 0.00000 -0.00001 0.00004 0.00003 -0.00076 D98 0.00047 -0.00000 0.00003 -0.00004 -0.00002 0.00046 D99 -3.13584 0.00000 -0.00004 0.00001 -0.00004 -3.13588 D100 3.13673 -0.00000 0.00005 -0.00008 -0.00003 3.13671 D101 0.00041 -0.00000 -0.00002 -0.00003 -0.00004 0.00037 D102 0.00272 -0.00000 -0.00006 0.00002 -0.00004 0.00269 D103 -3.13856 -0.00000 0.00000 -0.00004 -0.00004 -3.13860 D104 3.13906 -0.00000 0.00001 -0.00003 -0.00002 3.13904 D105 -0.00223 -0.00000 0.00007 -0.00009 -0.00002 -0.00224 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.012824 0.001800 NO RMS Displacement 0.002511 0.001200 NO Predicted change in Energy=-1.002218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005066 -0.032460 0.141367 2 6 0 0.043333 0.010807 1.665068 3 6 0 0.906604 0.056081 2.752128 4 6 0 0.302338 0.022351 4.018575 5 6 0 -1.090786 -0.052572 4.168923 6 6 0 -1.951324 -0.086792 3.060560 7 6 0 -1.339855 -0.041762 1.814337 8 6 0 -1.617616 -0.000280 0.315349 9 6 0 -2.408321 -1.098364 -0.349566 10 6 0 -2.454358 -2.395318 0.182360 11 6 0 -3.153817 -3.410359 -0.470714 12 6 0 -3.821055 -3.146958 -1.668752 13 6 0 -3.784761 -1.859613 -2.207373 14 6 0 -3.085605 -0.846147 -1.551207 15 1 0 -3.063199 0.155828 -1.974307 16 1 0 -4.305062 -1.641987 -3.136678 17 1 0 -4.368786 -3.937094 -2.175497 18 1 0 -3.180998 -4.408311 -0.040406 19 1 0 -1.945327 -2.606106 1.119368 20 1 0 -1.997707 0.975473 -0.009025 21 1 0 -3.029166 -0.140528 3.190269 22 1 0 -1.510688 -0.080518 5.171351 23 1 0 0.926434 0.050577 4.908332 24 1 0 1.987311 0.109690 2.648898 25 1 0 0.297279 -1.008649 -0.255389 26 6 0 0.625404 1.064776 -0.678198 27 6 0 0.783221 2.362422 -0.169944 28 6 0 1.327260 3.376631 -0.958282 29 6 0 1.724200 3.111658 -2.270567 30 6 0 1.574478 1.823588 -2.787451 31 6 0 1.031385 0.810974 -1.996165 32 1 0 0.919717 -0.191570 -2.403478 33 1 0 1.885020 1.604772 -3.805964 34 1 0 2.151168 3.901148 -2.883362 35 1 0 1.445102 4.375156 -0.544914 36 1 0 0.485278 2.574436 0.853683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525083 0.000000 3 C 2.766776 1.388879 0.000000 4 C 3.889761 2.367744 1.403625 0.000000 5 C 4.171379 2.749461 2.451261 1.403214 0.000000 6 C 3.508925 2.436305 2.878071 2.451264 1.403626 7 C 2.140228 1.392212 2.436309 2.749468 2.367748 8 C 1.622228 2.140238 3.508954 4.171405 3.889772 9 C 2.674472 3.361490 4.684226 5.261589 4.821444 10 C 3.403499 3.771779 4.889696 5.306697 4.820838 11 C 4.658269 5.146621 6.236179 6.624365 6.087451 12 C 5.247704 6.001610 7.221800 7.706657 7.148989 13 C 4.810526 5.757480 7.090517 7.681705 7.154023 14 C 3.607855 4.568266 5.938892 6.576847 6.109743 15 H 3.723400 4.787131 6.173206 6.874539 6.455472 16 H 5.641465 6.685584 8.045056 8.671551 8.138159 17 H 6.297307 7.057100 8.249647 8.709944 8.129358 18 H 5.409959 5.730057 6.666148 6.945482 6.407801 19 H 3.368197 3.331785 4.229262 4.512891 4.068239 20 H 2.238117 2.810518 4.111480 4.734998 4.397116 21 H 4.295656 3.433568 3.964960 3.436791 2.173205 22 H 5.250709 3.836319 3.422660 2.150939 1.087180 23 H 4.857833 3.361579 2.156303 1.087180 2.150939 24 H 3.205851 2.180997 1.086948 2.173195 3.436784 25 H 1.096254 2.189049 3.248090 4.396562 4.734485 26 C 1.507683 2.634493 3.586597 4.821898 5.261973 27 C 2.540427 3.073239 3.724639 4.821916 5.307529 28 C 3.821809 4.456367 4.997014 6.088577 6.625301 29 C 4.323571 5.284866 5.935695 7.149742 7.707369 30 C 3.810230 5.045345 5.852954 7.154355 7.682106 31 C 2.520844 3.875712 4.809545 6.109872 6.577054 32 H 2.712338 4.166782 5.161567 6.455206 6.874438 33 H 4.672727 5.988716 6.809134 8.138326 8.671853 34 H 5.410324 6.345545 6.934856 8.130189 8.710734 35 H 4.690528 5.088862 5.460299 6.409232 6.946637 36 H 2.746587 2.725042 3.181779 4.069784 4.513974 6 7 8 9 10 6 C 0.000000 7 C 1.388882 0.000000 8 C 2.766772 1.525069 0.000000 9 C 3.586235 2.634483 1.507685 0.000000 10 C 3.723757 3.073221 2.540478 1.402553 0.000000 11 C 4.996196 4.456384 3.821838 2.432234 1.395011 12 C 5.935225 5.284931 4.323584 2.816524 2.420628 13 C 5.852820 5.045423 3.810218 2.434242 2.787073 14 C 4.809533 3.875766 2.520816 1.402237 2.409078 15 H 5.161881 4.166866 2.712306 2.154448 3.395621 16 H 6.809146 5.988799 4.672693 3.414843 3.874097 17 H 6.934352 6.345613 5.410337 3.903311 3.406112 18 H 5.459269 5.088873 4.690572 3.412970 2.151691 19 H 3.180441 2.724966 2.746665 2.155322 1.086980 20 H 3.248524 2.189105 1.096258 2.141348 3.406962 21 H 1.086948 2.180990 3.205824 3.719318 3.802893 22 H 2.156302 3.361582 4.857842 5.685268 5.580218 23 H 3.422663 3.836326 5.250740 6.331362 6.304519 24 H 3.964960 3.433578 4.295701 5.456350 5.664565 25 H 4.111150 2.810488 2.238163 2.708724 3.112231 26 C 4.684437 3.361458 2.674438 3.740408 4.711448 27 C 4.890045 3.771594 3.403217 4.711182 5.765598 28 C 6.236626 5.146487 4.658107 5.860945 6.994076 29 C 7.222221 6.001577 5.247747 6.204213 7.335120 30 C 7.090844 5.757545 4.810751 5.508518 6.546027 31 C 5.939108 4.568354 3.608107 4.264790 5.213126 32 H 6.173294 4.787282 3.723798 4.014556 4.788261 33 H 8.045376 6.685706 5.641796 6.138925 7.123036 34 H 8.250110 7.057064 6.297350 7.225246 8.381826 35 H 6.666643 5.729853 5.409689 6.696749 7.846912 36 H 4.229594 3.331434 3.367659 4.828061 5.812967 11 12 13 14 15 11 C 0.000000 12 C 1.396381 0.000000 13 C 2.412237 1.395954 0.000000 14 C 2.783397 2.418353 1.395165 0.000000 15 H 3.871264 3.402367 2.153363 1.087874 0.000000 16 H 3.399980 2.157315 1.087052 2.152709 2.474968 17 H 2.158677 1.086791 2.158246 3.404444 4.300818 18 H 1.087112 2.156895 3.399432 3.870482 4.958348 19 H 2.153051 3.403598 3.874012 3.395534 4.295199 20 H 4.559086 4.803512 4.007993 2.623004 2.381056 21 H 4.910206 5.768517 5.714955 4.794025 5.173183 22 H 6.754302 7.843969 7.923518 6.946894 7.316185 23 H 7.586874 8.718997 8.745138 7.656776 7.956065 24 H 6.968064 7.936307 7.796046 6.654997 6.847175 25 H 4.210063 4.850838 4.604066 3.626218 3.950126 26 C 5.861091 6.204103 5.508173 4.264430 4.013960 27 C 6.993977 7.334783 6.545468 5.212544 4.787455 28 C 8.147453 8.340691 7.423694 6.136513 5.539135 29 C 8.340936 8.383454 7.420659 6.270242 5.634172 30 C 7.424166 7.420889 6.528698 5.511095 4.995065 31 C 6.136983 6.270454 5.511070 4.460229 4.146723 32 H 5.539842 5.634630 4.995291 4.146980 4.021006 33 H 7.852725 7.726959 6.834023 5.983147 5.471680 34 H 9.349966 9.317645 8.299312 7.192722 6.484091 35 H 9.042665 9.250817 8.305876 6.985838 6.338034 36 H 7.128450 7.592201 6.874888 5.498644 5.141875 16 17 18 19 20 16 H 0.000000 17 H 2.489064 0.000000 18 H 4.301508 2.488273 0.000000 19 H 4.961028 4.301257 2.473843 0.000000 20 H 4.685852 5.869321 5.512377 3.755492 0.000000 21 H 6.626654 6.708199 5.354838 3.397413 3.541870 22 H 8.903373 8.775994 6.977258 4.794379 5.309293 23 H 9.744512 9.701624 7.825771 5.446212 5.795380 24 H 8.725550 8.947134 7.372659 5.018033 4.867699 25 H 5.466670 5.833932 4.868504 3.077516 3.043747 26 C 6.138419 7.225132 6.697026 4.828589 2.708593 27 C 7.122319 8.381486 7.846951 5.813223 3.111765 28 C 7.852069 9.349712 9.042799 7.128786 4.209757 29 C 7.726532 9.317640 9.251190 7.592754 4.850819 30 C 6.833825 8.299538 8.306466 6.875642 4.604287 31 C 5.982930 7.192923 6.986422 5.499436 3.626456 32 H 5.471710 6.484534 6.338839 5.142850 3.950539 33 H 7.021859 8.513564 8.717863 7.527412 5.467022 34 H 8.513132 10.220024 10.274313 8.668764 5.833914 35 H 8.717089 10.273927 9.940051 7.937434 4.868054 36 H 7.526524 8.668211 7.937237 5.728564 3.076712 21 22 23 24 25 21 H 0.000000 22 H 2.496810 0.000000 23 H 4.316831 2.454777 0.000000 24 H 5.051804 4.316821 2.496797 0.000000 25 H 4.867384 5.794798 5.308655 3.541437 0.000000 26 C 5.456526 6.331810 5.685819 3.719752 2.141384 27 C 5.664811 6.305506 5.581580 3.804012 3.406987 28 C 6.968452 7.588032 6.755773 4.911245 4.559123 29 C 7.936745 8.719899 7.844950 5.769071 4.803538 30 C 7.796437 8.745651 7.923927 5.715048 4.008010 31 C 6.655263 7.657035 6.947036 4.793976 2.623021 32 H 6.847356 7.955956 7.315822 5.172719 2.381036 33 H 8.725971 9.744907 8.903559 6.626536 4.685880 34 H 8.947625 9.702642 8.777094 6.708793 5.869349 35 H 7.373063 7.827223 6.979176 5.356177 5.512411 36 H 5.018165 5.447469 4.796317 3.399099 3.755514 26 27 28 29 30 26 C 0.000000 27 C 1.402538 0.000000 28 C 2.432226 1.395018 0.000000 29 C 2.816508 2.420622 1.396375 0.000000 30 C 2.434232 2.787072 2.412244 1.395962 0.000000 31 C 1.402239 2.409078 2.783404 2.418354 1.395160 32 H 2.154441 3.395611 3.871271 3.402377 2.153372 33 H 3.414842 3.874097 3.399981 2.157316 1.087053 34 H 3.903295 3.406111 2.158674 1.086791 2.158246 35 H 3.412958 2.151694 1.087111 2.156896 3.399442 36 H 2.155312 1.086984 2.153061 3.403597 3.874015 31 32 33 34 35 31 C 0.000000 32 H 1.087873 0.000000 33 H 2.152714 2.474999 0.000000 34 H 3.404440 4.300825 2.489051 0.000000 35 H 3.870489 4.958354 4.301511 2.488283 0.000000 36 H 3.395536 4.295186 4.961032 4.301263 2.473849 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562649 0.091377 0.584170 2 6 0 0.510603 1.611479 0.472553 3 6 0 1.066735 2.785077 0.964864 4 6 0 0.520786 3.979198 0.468700 5 6 0 -0.523832 3.978853 -0.468202 6 6 0 -1.068600 2.784376 -0.964809 7 6 0 -0.511149 1.611144 -0.473109 8 6 0 -0.562496 0.091011 -0.584450 9 6 0 -1.843682 -0.655808 -0.312538 10 6 0 -2.833072 -0.132804 0.532878 11 6 0 -3.992297 -0.857986 0.809219 12 6 0 -4.183934 -2.120632 0.244523 13 6 0 -3.207676 -2.651347 -0.600431 14 6 0 -2.050013 -1.923125 -0.876103 15 1 0 -1.293979 -2.340677 -1.537565 16 1 0 -3.348847 -3.631053 -1.049797 17 1 0 -5.088721 -2.683867 0.457227 18 1 0 -4.749401 -0.433778 1.463936 19 1 0 -2.695590 0.853352 0.968907 20 1 0 -0.115735 -0.271676 -1.517533 21 1 0 -1.874843 2.797421 -1.693683 22 1 0 -0.915764 4.930309 -0.819031 23 1 0 0.911701 4.930912 0.819962 24 1 0 1.872876 2.798666 1.693842 25 1 0 0.116095 -0.271246 1.517372 26 6 0 1.844162 -0.654907 0.312335 27 6 0 2.833042 -0.131743 -0.533554 28 6 0 3.992696 -0.856328 -0.809696 29 6 0 4.185256 -2.118515 -0.244304 30 6 0 3.209497 -2.649383 0.601146 31 6 0 2.051410 -1.921763 0.876601 32 1 0 1.295754 -2.339408 1.538435 33 1 0 3.351385 -3.628756 1.051012 34 1 0 5.090341 -2.681315 -0.456888 35 1 0 4.749393 -0.432003 -1.464806 36 1 0 2.694821 0.854066 -0.970142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4007991 0.2904590 0.1830489 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.2908336355 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.06D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000074 0.000310 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.736272214 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000012897 0.000003829 0.000006985 2 6 0.000003517 -0.000017911 -0.000001115 3 6 0.000001337 0.000009409 -0.000009635 4 6 -0.000014947 0.000000352 0.000007446 5 6 0.000015362 0.000002071 0.000004715 6 6 -0.000003695 0.000015702 -0.000012420 7 6 -0.000004663 -0.000024092 0.000006792 8 6 0.000008514 0.000017037 0.000002253 9 6 0.000001139 -0.000006523 -0.000015516 10 6 -0.000004177 -0.000002240 0.000000099 11 6 0.000001753 0.000002418 0.000005087 12 6 -0.000001968 0.000004938 -0.000002959 13 6 -0.000005236 -0.000006793 0.000001011 14 6 0.000006986 0.000001780 0.000012577 15 1 -0.000000301 -0.000001483 -0.000001320 16 1 0.000000482 0.000000367 -0.000001262 17 1 0.000002172 -0.000001417 -0.000001073 18 1 0.000000141 -0.000000529 0.000000215 19 1 0.000003138 -0.000000042 -0.000000158 20 1 -0.000004732 0.000000506 0.000002166 21 1 -0.000000091 -0.000003089 0.000001603 22 1 -0.000001780 -0.000000509 0.000000044 23 1 0.000001546 0.000000995 -0.000000567 24 1 0.000000177 -0.000001974 -0.000000446 25 1 0.000002307 0.000000218 -0.000003187 26 6 0.000008609 -0.000009248 -0.000014221 27 6 0.000005693 0.000017184 -0.000002232 28 6 -0.000005550 -0.000006010 0.000011870 29 6 -0.000000241 -0.000009773 -0.000010836 30 6 0.000002591 0.000015284 -0.000001882 31 6 -0.000006875 -0.000002171 0.000018220 32 1 0.000001339 0.000001253 -0.000002812 33 1 0.000000346 -0.000001544 0.000000088 34 1 0.000000247 0.000001506 0.000000556 35 1 0.000000114 0.000001289 -0.000000432 36 1 -0.000000359 -0.000000793 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024092 RMS 0.000006963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010911 RMS 0.000002620 Search for a local minimum. Step number 31 out of a maximum of 216 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 24 25 26 27 28 29 30 31 DE= -1.21D-07 DEPred=-1.00D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.00D-02 DXMaxT set to 2.17D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 0 1 1 0 0 -1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00125 0.00586 0.00905 0.01585 Eigenvalues --- 0.01719 0.01984 0.02329 0.02626 0.02717 Eigenvalues --- 0.02750 0.02761 0.02777 0.02795 0.02825 Eigenvalues --- 0.02831 0.02840 0.02847 0.02854 0.02857 Eigenvalues --- 0.02861 0.02863 0.02865 0.02866 0.02870 Eigenvalues --- 0.02880 0.02898 0.02904 0.02992 0.03741 Eigenvalues --- 0.03891 0.04903 0.05388 0.06996 0.07175 Eigenvalues --- 0.08143 0.10935 0.14578 0.15346 0.15564 Eigenvalues --- 0.15783 0.15955 0.15982 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16016 0.16033 Eigenvalues --- 0.16046 0.19538 0.21309 0.21800 0.21983 Eigenvalues --- 0.21998 0.22007 0.22084 0.22227 0.22822 Eigenvalues --- 0.23593 0.24002 0.24188 0.25281 0.28432 Eigenvalues --- 0.29805 0.31807 0.32056 0.32089 0.32648 Eigenvalues --- 0.33236 0.33242 0.33246 0.33249 0.33261 Eigenvalues --- 0.33271 0.33277 0.33401 0.33423 0.33441 Eigenvalues --- 0.33627 0.33731 0.33982 0.34693 0.39504 Eigenvalues --- 0.42948 0.47595 0.50326 0.50449 0.50716 Eigenvalues --- 0.50835 0.50998 0.54032 0.55318 0.56318 Eigenvalues --- 0.56517 0.56616 0.56720 0.56806 0.57013 Eigenvalues --- 0.57566 0.61326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.73687471D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05273 -0.05182 -0.02686 0.02595 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036931 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88199 -0.00000 -0.00001 0.00002 0.00001 2.88200 R2 3.06557 -0.00000 0.00001 -0.00001 0.00001 3.06557 R3 2.07162 0.00000 -0.00000 -0.00000 -0.00000 2.07162 R4 2.84911 0.00001 -0.00000 -0.00001 -0.00001 2.84910 R5 2.62460 -0.00000 -0.00000 0.00000 0.00000 2.62460 R6 2.63090 0.00000 0.00001 -0.00001 -0.00000 2.63090 R7 2.65247 0.00001 0.00001 -0.00001 0.00000 2.65247 R8 2.05403 0.00000 0.00000 -0.00000 -0.00000 2.05403 R9 2.65169 -0.00001 -0.00001 0.00001 0.00000 2.65169 R10 2.05447 0.00000 0.00000 -0.00000 -0.00000 2.05447 R11 2.65247 0.00001 0.00001 -0.00001 -0.00000 2.65247 R12 2.05447 0.00000 0.00000 -0.00000 0.00000 2.05447 R13 2.62461 -0.00001 -0.00000 0.00000 0.00000 2.62461 R14 2.05403 0.00000 0.00000 -0.00000 0.00000 2.05403 R15 2.88196 -0.00000 -0.00002 0.00003 0.00001 2.88198 R16 2.84911 0.00001 -0.00001 0.00001 -0.00001 2.84911 R17 2.07163 0.00000 -0.00000 -0.00000 -0.00000 2.07162 R18 2.65044 0.00000 0.00001 0.00002 0.00002 2.65047 R19 2.64984 -0.00001 -0.00000 -0.00002 -0.00002 2.64982 R20 2.63619 -0.00000 -0.00000 -0.00002 -0.00002 2.63617 R21 2.05410 0.00000 -0.00000 0.00001 0.00000 2.05410 R22 2.63878 0.00000 0.00000 0.00002 0.00002 2.63880 R23 2.05434 0.00000 0.00000 -0.00000 -0.00000 2.05434 R24 2.63797 -0.00000 -0.00000 -0.00001 -0.00002 2.63795 R25 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R26 2.63648 0.00000 0.00000 0.00002 0.00002 2.63650 R27 2.05423 0.00000 0.00000 -0.00000 0.00000 2.05423 R28 2.05578 -0.00000 0.00001 -0.00001 -0.00000 2.05578 R29 2.65041 0.00001 0.00000 0.00001 0.00001 2.65043 R30 2.64985 -0.00001 -0.00000 -0.00001 -0.00001 2.64984 R31 2.63620 -0.00001 -0.00000 -0.00001 -0.00001 2.63619 R32 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 R33 2.63877 0.00001 0.00000 0.00001 0.00001 2.63878 R34 2.05434 0.00000 0.00000 -0.00000 0.00000 2.05434 R35 2.63799 -0.00001 -0.00000 -0.00000 -0.00001 2.63798 R36 2.05374 0.00000 0.00000 -0.00000 -0.00000 2.05374 R37 2.63647 0.00001 0.00000 0.00001 0.00001 2.63648 R38 2.05423 0.00000 0.00000 -0.00000 0.00000 2.05423 R39 2.05578 -0.00000 0.00000 0.00001 0.00001 2.05579 A1 1.49455 -0.00000 -0.00000 0.00001 0.00001 1.49456 A2 1.95854 0.00000 0.00001 0.00007 0.00008 1.95862 A3 2.10503 -0.00000 0.00002 -0.00008 -0.00006 2.10497 A4 1.90777 0.00000 -0.00001 0.00006 0.00005 1.90782 A5 2.04827 0.00000 -0.00002 -0.00001 -0.00002 2.04825 A6 1.91345 -0.00000 -0.00001 -0.00003 -0.00004 1.91341 A7 2.50249 -0.00000 0.00001 0.00001 0.00002 2.50251 A8 1.64538 0.00000 -0.00000 0.00000 -0.00000 1.64538 A9 2.13512 -0.00000 -0.00001 -0.00001 -0.00001 2.13511 A10 2.02398 -0.00000 0.00000 0.00000 0.00000 2.02398 A11 2.14750 -0.00000 0.00001 0.00001 0.00002 2.14752 A12 2.11170 0.00000 -0.00001 -0.00001 -0.00002 2.11168 A13 2.12394 0.00000 0.00000 0.00000 0.00001 2.12395 A14 2.08365 -0.00000 -0.00001 0.00000 -0.00001 2.08365 A15 2.07558 0.00000 0.00001 -0.00001 0.00000 2.07558 A16 2.12394 -0.00000 -0.00000 -0.00000 -0.00001 2.12394 A17 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A18 2.08365 -0.00000 -0.00000 0.00001 0.00001 2.08366 A19 2.02398 -0.00000 -0.00000 -0.00000 -0.00000 2.02398 A20 2.11171 -0.00000 -0.00000 0.00000 -0.00000 2.11171 A21 2.14748 0.00000 0.00000 0.00000 0.00001 2.14749 A22 2.13511 0.00000 0.00000 0.00001 0.00001 2.13512 A23 1.64540 -0.00000 0.00000 0.00000 0.00001 1.64541 A24 2.50250 0.00000 -0.00001 -0.00002 -0.00003 2.50247 A25 1.49455 0.00000 -0.00000 -0.00000 -0.00000 1.49455 A26 2.04831 -0.00000 -0.00006 0.00007 0.00001 2.04832 A27 1.90770 0.00000 -0.00000 0.00005 0.00005 1.90775 A28 2.10503 -0.00000 0.00005 -0.00008 -0.00003 2.10500 A29 1.95864 -0.00000 0.00000 -0.00000 -0.00000 1.95864 A30 1.91340 0.00000 0.00001 -0.00001 -0.00000 1.91339 A31 2.12169 -0.00001 0.00002 -0.00007 -0.00005 2.12163 A32 2.09467 0.00000 -0.00003 0.00008 0.00005 2.09472 A33 2.06630 0.00000 0.00000 -0.00000 0.00000 2.06630 A34 2.10802 0.00000 -0.00000 0.00000 0.00000 2.10802 A35 2.08389 -0.00000 0.00000 -0.00000 -0.00000 2.08389 A36 2.09124 0.00000 0.00000 -0.00000 0.00000 2.09124 A37 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A38 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A39 2.09534 0.00000 -0.00000 -0.00000 -0.00001 2.09533 A40 2.08584 -0.00000 0.00000 0.00000 0.00000 2.08584 A41 2.09871 -0.00000 -0.00000 -0.00001 -0.00001 2.09870 A42 2.09863 0.00000 0.00000 0.00000 0.00001 2.09864 A43 2.09608 -0.00000 0.00000 -0.00000 -0.00000 2.09608 A44 2.09674 0.00000 0.00000 0.00000 0.00001 2.09675 A45 2.09035 -0.00000 -0.00000 -0.00000 -0.00000 2.09035 A46 2.11113 0.00000 -0.00000 0.00000 -0.00000 2.11113 A47 2.08174 0.00000 -0.00001 0.00001 0.00000 2.08174 A48 2.09031 -0.00000 0.00001 -0.00001 0.00000 2.09031 A49 2.12163 -0.00000 0.00001 -0.00003 -0.00002 2.12162 A50 2.09471 0.00000 -0.00002 0.00003 0.00001 2.09472 A51 2.06631 -0.00000 0.00001 0.00000 0.00001 2.06632 A52 2.10801 0.00000 -0.00001 -0.00000 -0.00001 2.10801 A53 2.08389 -0.00000 -0.00000 0.00000 0.00000 2.08389 A54 2.09124 0.00000 0.00001 0.00000 0.00001 2.09124 A55 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A56 2.08883 0.00000 0.00000 -0.00000 0.00000 2.08883 A57 2.09535 -0.00000 -0.00000 0.00000 -0.00000 2.09535 A58 2.08584 -0.00000 0.00000 -0.00000 0.00000 2.08585 A59 2.09871 -0.00000 -0.00000 0.00000 -0.00000 2.09871 A60 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A61 2.09607 0.00000 -0.00000 -0.00000 -0.00000 2.09607 A62 2.09673 0.00000 0.00000 0.00000 0.00000 2.09673 A63 2.09037 -0.00000 -0.00000 0.00000 0.00000 2.09037 A64 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A65 2.08173 0.00000 -0.00000 0.00000 -0.00000 2.08173 A66 2.09033 -0.00000 0.00001 -0.00000 0.00000 2.09034 D1 -3.10737 0.00000 0.00004 0.00016 0.00020 -3.10717 D2 0.05775 -0.00000 0.00001 -0.00008 -0.00007 0.05768 D3 1.27190 0.00000 0.00005 0.00008 0.00013 1.27204 D4 -1.84616 -0.00000 0.00001 -0.00015 -0.00014 -1.84630 D5 -1.02414 0.00000 0.00003 0.00014 0.00016 -1.02398 D6 2.14098 0.00000 -0.00001 -0.00010 -0.00011 2.14087 D7 -0.05272 0.00000 -0.00001 0.00007 0.00006 -0.05266 D8 -2.18856 0.00000 -0.00005 0.00015 0.00010 -2.18846 D9 1.90261 -0.00000 -0.00001 0.00007 0.00006 1.90268 D10 1.90252 0.00000 0.00000 0.00015 0.00016 1.90267 D11 -0.23332 0.00000 -0.00004 0.00023 0.00019 -0.23313 D12 -2.42534 0.00000 0.00001 0.00015 0.00016 -2.42518 D13 -2.18855 0.00000 -0.00003 0.00016 0.00013 -2.18842 D14 1.95879 0.00000 -0.00007 0.00024 0.00017 1.95896 D15 -0.23322 0.00000 -0.00003 0.00016 0.00013 -0.23309 D16 -0.45613 -0.00000 0.00027 0.00007 0.00034 -0.45579 D17 2.72099 -0.00000 0.00029 0.00002 0.00031 2.72131 D18 1.32263 -0.00000 0.00027 0.00002 0.00029 1.32292 D19 -1.78344 -0.00000 0.00030 -0.00003 0.00027 -1.78317 D20 -2.77126 0.00000 0.00024 0.00008 0.00032 -2.77094 D21 0.40587 0.00000 0.00026 0.00002 0.00029 0.40615 D22 -3.09525 -0.00000 -0.00005 -0.00026 -0.00031 -3.09557 D23 0.04136 -0.00000 -0.00008 -0.00027 -0.00035 0.04102 D24 0.01857 -0.00000 -0.00001 0.00001 0.00001 0.01858 D25 -3.12800 -0.00000 -0.00003 0.00001 -0.00003 -3.12803 D26 3.09581 0.00000 0.00004 0.00019 0.00023 3.09604 D27 -0.06142 0.00000 -0.00001 0.00008 0.00007 -0.06135 D28 -0.02917 0.00000 0.00002 0.00002 0.00004 -0.02913 D29 3.09678 -0.00000 -0.00003 -0.00008 -0.00012 3.09666 D30 -0.00005 0.00000 -0.00000 -0.00003 -0.00003 -0.00008 D31 3.13695 0.00000 0.00001 -0.00001 0.00000 3.13696 D32 -3.13677 -0.00000 0.00002 -0.00002 -0.00000 -3.13677 D33 0.00023 0.00000 0.00003 0.00000 0.00003 0.00026 D34 -0.00905 -0.00000 0.00001 0.00001 0.00002 -0.00904 D35 3.13699 -0.00000 0.00001 0.00003 0.00003 3.13703 D36 3.13711 -0.00000 -0.00000 -0.00001 -0.00002 3.13709 D37 -0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 D38 -0.00024 0.00000 0.00000 0.00003 0.00003 -0.00021 D39 -3.13691 -0.00000 -0.00001 -0.00000 -0.00001 -3.13692 D40 3.13688 0.00000 0.00000 0.00001 0.00001 3.13689 D41 0.00020 -0.00000 -0.00000 -0.00002 -0.00002 0.00018 D42 0.01876 -0.00000 -0.00001 -0.00004 -0.00006 0.01871 D43 -3.09668 0.00000 0.00007 0.00014 0.00021 -3.09647 D44 -3.12786 0.00000 -0.00001 -0.00001 -0.00002 -3.12788 D45 0.03989 0.00000 0.00008 0.00017 0.00025 0.04014 D46 0.05775 -0.00000 0.00001 -0.00008 -0.00007 0.05768 D47 2.14103 -0.00000 -0.00005 -0.00002 -0.00007 2.14095 D48 -1.84610 -0.00000 0.00001 -0.00013 -0.00012 -1.84621 D49 -3.10601 -0.00000 -0.00007 -0.00023 -0.00029 -3.10630 D50 -1.02273 -0.00000 -0.00013 -0.00017 -0.00030 -1.02302 D51 1.27334 -0.00001 -0.00006 -0.00028 -0.00034 1.27300 D52 1.32300 0.00000 -0.00040 0.00007 -0.00032 1.32268 D53 -1.78289 -0.00000 -0.00032 -0.00013 -0.00045 -1.78334 D54 -0.45578 -0.00000 -0.00038 0.00008 -0.00030 -0.45608 D55 2.72151 -0.00000 -0.00031 -0.00012 -0.00043 2.72108 D56 -2.77099 0.00000 -0.00044 0.00018 -0.00026 -2.77125 D57 0.40630 0.00000 -0.00037 -0.00002 -0.00039 0.40591 D58 -3.10316 -0.00000 0.00008 -0.00015 -0.00007 -3.10323 D59 0.04816 -0.00000 0.00010 -0.00015 -0.00005 0.04811 D60 0.00330 -0.00000 0.00001 0.00005 0.00006 0.00336 D61 -3.12857 -0.00000 0.00002 0.00005 0.00008 -3.12849 D62 3.10249 0.00000 -0.00009 0.00018 0.00009 3.10258 D63 -0.03940 0.00000 -0.00008 0.00010 0.00002 -0.03938 D64 -0.00452 0.00000 -0.00002 -0.00002 -0.00004 -0.00456 D65 3.13677 -0.00000 -0.00001 -0.00009 -0.00010 3.13666 D66 -0.00025 0.00000 0.00001 -0.00004 -0.00003 -0.00028 D67 -3.13740 -0.00000 0.00001 -0.00004 -0.00004 -3.13744 D68 3.13158 0.00000 -0.00001 -0.00004 -0.00005 3.13153 D69 -0.00558 0.00000 -0.00001 -0.00005 -0.00006 -0.00563 D70 -0.00166 -0.00000 -0.00001 -0.00001 -0.00002 -0.00168 D71 -3.13785 -0.00000 -0.00000 -0.00003 -0.00004 -3.13788 D72 3.13548 0.00000 -0.00001 -0.00001 -0.00002 3.13547 D73 -0.00071 -0.00000 -0.00000 -0.00003 -0.00003 -0.00074 D74 0.00045 0.00000 -0.00000 0.00005 0.00005 0.00049 D75 -3.13583 -0.00000 0.00001 0.00001 0.00002 -3.13581 D76 3.13664 0.00000 -0.00001 0.00007 0.00006 3.13670 D77 0.00036 0.00000 0.00000 0.00003 0.00003 0.00039 D78 0.00270 -0.00000 0.00002 -0.00003 -0.00002 0.00268 D79 -3.13859 -0.00000 0.00001 0.00004 0.00005 -3.13854 D80 3.13900 0.00000 0.00001 0.00000 0.00001 3.13901 D81 -0.00229 0.00000 -0.00000 0.00008 0.00008 -0.00221 D82 -3.10332 0.00000 0.00001 -0.00001 0.00000 -3.10332 D83 0.04797 0.00000 0.00000 0.00001 0.00001 0.04798 D84 0.00330 0.00000 -0.00001 0.00004 0.00003 0.00333 D85 -3.12859 0.00000 -0.00002 0.00006 0.00004 -3.12856 D86 3.10266 -0.00000 -0.00002 0.00002 0.00000 3.10266 D87 -0.03924 -0.00000 -0.00000 -0.00004 -0.00005 -0.03929 D88 -0.00452 -0.00000 0.00001 -0.00003 -0.00002 -0.00454 D89 3.13677 -0.00000 0.00002 -0.00009 -0.00007 3.13670 D90 -0.00026 0.00000 0.00000 -0.00002 -0.00001 -0.00027 D91 -3.13742 0.00000 0.00001 -0.00001 0.00000 -3.13742 D92 3.13160 0.00000 0.00001 -0.00004 -0.00002 3.13158 D93 -0.00556 0.00000 0.00002 -0.00003 -0.00001 -0.00557 D94 -0.00166 -0.00000 0.00001 -0.00001 -0.00000 -0.00166 D95 -3.13791 0.00000 -0.00000 0.00001 0.00001 -3.13790 D96 3.13549 -0.00000 0.00001 -0.00003 -0.00002 3.13547 D97 -0.00076 0.00000 -0.00000 -0.00000 -0.00001 -0.00077 D98 0.00046 0.00000 -0.00001 0.00002 0.00001 0.00046 D99 -3.13588 0.00000 -0.00001 0.00003 0.00002 -3.13586 D100 3.13671 -0.00000 -0.00000 -0.00000 -0.00000 3.13670 D101 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D102 0.00269 0.00000 0.00000 0.00000 0.00001 0.00269 D103 -3.13860 0.00000 -0.00001 0.00006 0.00005 -3.13855 D104 3.13904 -0.00000 0.00000 -0.00001 -0.00001 3.13903 D105 -0.00224 -0.00000 -0.00001 0.00005 0.00004 -0.00221 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-8.679604D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5251 -DE/DX = 0.0 ! ! R2 R(1,8) 1.6222 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5077 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3889 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3922 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R8 R(3,24) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4032 -DE/DX = 0.0 ! ! R10 R(4,23) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4036 -DE/DX = 0.0 ! ! R12 R(5,22) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3889 -DE/DX = 0.0 ! ! R14 R(6,21) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5251 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5077 -DE/DX = 0.0 ! ! R17 R(8,20) 1.0963 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4026 -DE/DX = 0.0 ! ! R19 R(9,14) 1.4022 -DE/DX = 0.0 ! ! R20 R(10,11) 1.395 -DE/DX = 0.0 ! ! R21 R(10,19) 1.087 -DE/DX = 0.0 ! ! R22 R(11,12) 1.3964 -DE/DX = 0.0 ! ! R23 R(11,18) 1.0871 -DE/DX = 0.0 ! ! R24 R(12,13) 1.396 -DE/DX = 0.0 ! ! R25 R(12,17) 1.0868 -DE/DX = 0.0 ! ! R26 R(13,14) 1.3952 -DE/DX = 0.0 ! ! R27 R(13,16) 1.0871 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0879 -DE/DX = 0.0 ! ! R29 R(26,27) 1.4025 -DE/DX = 0.0 ! ! R30 R(26,31) 1.4022 -DE/DX = 0.0 ! ! R31 R(27,28) 1.395 -DE/DX = 0.0 ! ! R32 R(27,36) 1.087 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3964 -DE/DX = 0.0 ! ! R34 R(28,35) 1.0871 -DE/DX = 0.0 ! ! R35 R(29,30) 1.396 -DE/DX = 0.0 ! ! R36 R(29,34) 1.0868 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3952 -DE/DX = 0.0 ! ! R38 R(30,33) 1.0871 -DE/DX = 0.0 ! ! R39 R(31,32) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,8) 85.6317 -DE/DX = 0.0 ! ! A2 A(2,1,25) 112.2162 -DE/DX = 0.0 ! ! A3 A(2,1,26) 120.6094 -DE/DX = 0.0 ! ! A4 A(8,1,25) 109.3072 -DE/DX = 0.0 ! ! A5 A(8,1,26) 117.3574 -DE/DX = 0.0 ! ! A6 A(25,1,26) 109.6327 -DE/DX = 0.0 ! ! A7 A(1,2,3) 143.3819 -DE/DX = 0.0 ! ! A8 A(1,2,7) 94.2736 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.3333 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.9654 -DE/DX = 0.0 ! ! A11 A(2,3,24) 123.0427 -DE/DX = 0.0 ! ! A12 A(4,3,24) 120.9912 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.6928 -DE/DX = 0.0 ! ! A14 A(3,4,23) 119.3846 -DE/DX = 0.0 ! ! A15 A(5,4,23) 118.9221 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.693 -DE/DX = 0.0 ! ! A17 A(4,5,22) 118.922 -DE/DX = 0.0 ! ! A18 A(6,5,22) 119.3845 -DE/DX = 0.0 ! ! A19 A(5,6,7) 115.9654 -DE/DX = 0.0 ! ! A20 A(5,6,21) 120.9921 -DE/DX = 0.0 ! ! A21 A(7,6,21) 123.0418 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.3327 -DE/DX = 0.0 ! ! A23 A(2,7,8) 94.2748 -DE/DX = 0.0 ! ! A24 A(6,7,8) 143.3827 -DE/DX = 0.0 ! ! A25 A(1,8,7) 85.6316 -DE/DX = 0.0 ! ! A26 A(1,8,9) 117.3597 -DE/DX = 0.0 ! ! A27 A(1,8,20) 109.3034 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.6094 -DE/DX = 0.0 ! ! A29 A(7,8,20) 112.2215 -DE/DX = 0.0 ! ! A30 A(9,8,20) 109.6295 -DE/DX = 0.0 ! ! A31 A(8,9,10) 121.5636 -DE/DX = 0.0 ! ! A32 A(8,9,14) 120.0157 -DE/DX = 0.0 ! ! A33 A(10,9,14) 118.3901 -DE/DX = 0.0 ! ! A34 A(9,10,11) 120.7804 -DE/DX = 0.0 ! ! A35 A(9,10,19) 119.3983 -DE/DX = 0.0 ! ! A36 A(11,10,19) 119.819 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.2641 -DE/DX = 0.0 ! ! A38 A(10,11,18) 119.6814 -DE/DX = 0.0 ! ! A39 A(12,11,18) 120.054 -DE/DX = 0.0 ! ! A40 A(11,12,13) 119.5097 -DE/DX = 0.0 ! ! A41 A(11,12,17) 120.2469 -DE/DX = 0.0 ! ! A42 A(13,12,17) 120.2427 -DE/DX = 0.0 ! ! A43 A(12,13,14) 120.0964 -DE/DX = 0.0 ! ! A44 A(12,13,16) 120.1344 -DE/DX = 0.0 ! ! A45 A(14,13,16) 119.7684 -DE/DX = 0.0 ! ! A46 A(9,14,13) 120.9588 -DE/DX = 0.0 ! ! A47 A(9,14,15) 119.2751 -DE/DX = 0.0 ! ! A48 A(13,14,15) 119.7661 -DE/DX = 0.0 ! ! A49 A(1,26,27) 121.5607 -DE/DX = 0.0 ! ! A50 A(1,26,31) 120.0179 -DE/DX = 0.0 ! ! A51 A(27,26,31) 118.391 -DE/DX = 0.0 ! ! A52 A(26,27,28) 120.7803 -DE/DX = 0.0 ! ! A53 A(26,27,36) 119.3983 -DE/DX = 0.0 ! ! A54 A(28,27,36) 119.8191 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.2636 -DE/DX = 0.0 ! ! A56 A(27,28,35) 119.6812 -DE/DX = 0.0 ! ! A57 A(29,28,35) 120.0547 -DE/DX = 0.0 ! ! A58 A(28,29,30) 119.5101 -DE/DX = 0.0 ! ! A59 A(28,29,34) 120.2473 -DE/DX = 0.0 ! ! A60 A(30,29,34) 120.2419 -DE/DX = 0.0 ! ! A61 A(29,30,31) 120.0963 -DE/DX = 0.0 ! ! A62 A(29,30,33) 120.1338 -DE/DX = 0.0 ! ! A63 A(31,30,33) 119.7693 -DE/DX = 0.0 ! ! A64 A(26,31,30) 120.9582 -DE/DX = 0.0 ! ! A65 A(26,31,32) 119.2744 -DE/DX = 0.0 ! ! A66 A(30,31,32) 119.7674 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.0394 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 3.3087 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 72.8746 -DE/DX = 0.0 ! ! D4 D(25,1,2,7) -105.7773 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -58.6791 -DE/DX = 0.0 ! ! D6 D(26,1,2,7) 122.669 -DE/DX = 0.0 ! ! D7 D(2,1,8,7) -3.0205 -DE/DX = 0.0 ! ! D8 D(2,1,8,9) -125.3953 -DE/DX = 0.0 ! ! D9 D(2,1,8,20) 109.0117 -DE/DX = 0.0 ! ! D10 D(25,1,8,7) 109.0063 -DE/DX = 0.0 ! ! D11 D(25,1,8,9) -13.3685 -DE/DX = 0.0 ! ! D12 D(25,1,8,20) -138.9615 -DE/DX = 0.0 ! ! D13 D(26,1,8,7) -125.3948 -DE/DX = 0.0 ! ! D14 D(26,1,8,9) 112.2304 -DE/DX = 0.0 ! ! D15 D(26,1,8,20) -13.3626 -DE/DX = 0.0 ! ! D16 D(2,1,26,27) -26.1344 -DE/DX = 0.0 ! ! D17 D(2,1,26,31) 155.9015 -DE/DX = 0.0 ! ! D18 D(8,1,26,27) 75.7808 -DE/DX = 0.0 ! ! D19 D(8,1,26,31) -102.1833 -DE/DX = 0.0 ! ! D20 D(25,1,26,27) -158.7814 -DE/DX = 0.0 ! ! D21 D(25,1,26,31) 23.2544 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -177.3449 -DE/DX = 0.0 ! ! D23 D(1,2,3,24) 2.3699 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 1.064 -DE/DX = 0.0 ! ! D25 D(7,2,3,24) -179.2212 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 177.377 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -3.5193 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -1.6714 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 177.4323 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.0027 -DE/DX = 0.0 ! ! D31 D(2,3,4,23) 179.7342 -DE/DX = 0.0 ! ! D32 D(24,3,4,5) -179.7238 -DE/DX = 0.0 ! ! D33 D(24,3,4,23) 0.0131 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.5187 -DE/DX = 0.0 ! ! D35 D(3,4,5,22) 179.7365 -DE/DX = 0.0 ! ! D36 D(23,4,5,6) 179.7433 -DE/DX = 0.0 ! ! D37 D(23,4,5,22) -0.0015 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.0136 -DE/DX = 0.0 ! ! D39 D(4,5,6,21) -179.7319 -DE/DX = 0.0 ! ! D40 D(22,5,6,7) 179.73 -DE/DX = 0.0 ! ! D41 D(22,5,6,21) 0.0117 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) 1.075 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) -177.4265 -DE/DX = 0.0 ! ! D44 D(21,6,7,2) -179.2131 -DE/DX = 0.0 ! ! D45 D(21,6,7,8) 2.2855 -DE/DX = 0.0 ! ! D46 D(2,7,8,1) 3.3087 -DE/DX = 0.0 ! ! D47 D(2,7,8,9) 122.6717 -DE/DX = 0.0 ! ! D48 D(2,7,8,20) -105.7735 -DE/DX = 0.0 ! ! D49 D(6,7,8,1) -177.961 -DE/DX = 0.0 ! ! D50 D(6,7,8,9) -58.598 -DE/DX = 0.0 ! ! D51 D(6,7,8,20) 72.9568 -DE/DX = 0.0 ! ! D52 D(1,8,9,10) 75.8025 -DE/DX = 0.0 ! ! D53 D(1,8,9,14) -102.1522 -DE/DX = 0.0 ! ! D54 D(7,8,9,10) -26.1142 -DE/DX = 0.0 ! ! D55 D(7,8,9,14) 155.9311 -DE/DX = 0.0 ! ! D56 D(20,8,9,10) -158.7659 -DE/DX = 0.0 ! ! D57 D(20,8,9,14) 23.2794 -DE/DX = 0.0 ! ! D58 D(8,9,10,11) -177.798 -DE/DX = 0.0 ! ! D59 D(8,9,10,19) 2.7592 -DE/DX = 0.0 ! ! D60 D(14,9,10,11) 0.1889 -DE/DX = 0.0 ! ! D61 D(14,9,10,19) -179.2539 -DE/DX = 0.0 ! ! D62 D(8,9,14,13) 177.7598 -DE/DX = 0.0 ! ! D63 D(8,9,14,15) -2.2575 -DE/DX = 0.0 ! ! D64 D(10,9,14,13) -0.2592 -DE/DX = 0.0 ! ! D65 D(10,9,14,15) 179.7234 -DE/DX = 0.0 ! ! D66 D(9,10,11,12) -0.0141 -DE/DX = 0.0 ! ! D67 D(9,10,11,18) -179.76 -DE/DX = 0.0 ! ! D68 D(19,10,11,12) 179.4263 -DE/DX = 0.0 ! ! D69 D(19,10,11,18) -0.3196 -DE/DX = 0.0 ! ! D70 D(10,11,12,13) -0.095 -DE/DX = 0.0 ! ! D71 D(10,11,12,17) -179.7854 -DE/DX = 0.0 ! ! D72 D(18,11,12,13) 179.6499 -DE/DX = 0.0 ! ! D73 D(18,11,12,17) -0.0405 -DE/DX = 0.0 ! ! D74 D(11,12,13,14) 0.0256 -DE/DX = 0.0 ! ! D75 D(11,12,13,16) -179.67 -DE/DX = 0.0 ! ! D76 D(17,12,13,14) 179.716 -DE/DX = 0.0 ! ! D77 D(17,12,13,16) 0.0204 -DE/DX = 0.0 ! ! D78 D(12,13,14,9) 0.1546 -DE/DX = 0.0 ! ! D79 D(12,13,14,15) -179.828 -DE/DX = 0.0 ! ! D80 D(16,13,14,9) 179.8513 -DE/DX = 0.0 ! ! D81 D(16,13,14,15) -0.1313 -DE/DX = 0.0 ! ! D82 D(1,26,27,28) -177.807 -DE/DX = 0.0 ! ! D83 D(1,26,27,36) 2.7485 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.1892 -DE/DX = 0.0 ! ! D85 D(31,26,27,36) -179.2552 -DE/DX = 0.0 ! ! D86 D(1,26,31,30) 177.7692 -DE/DX = 0.0 ! ! D87 D(1,26,31,32) -2.2483 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.2589 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 179.7235 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.0147 -DE/DX = 0.0 ! ! D91 D(26,27,28,35) -179.7609 -DE/DX = 0.0 ! ! D92 D(36,27,28,29) 179.4274 -DE/DX = 0.0 ! ! D93 D(36,27,28,35) -0.3188 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.0949 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.7888 -DE/DX = 0.0 ! ! D96 D(35,28,29,30) 179.6503 -DE/DX = 0.0 ! ! D97 D(35,28,29,34) -0.0436 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.0261 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.6727 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) 179.72 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.0213 -DE/DX = 0.0 ! ! D102 D(29,30,31,26) 0.1539 -DE/DX = 0.0 ! ! D103 D(29,30,31,32) -179.8285 -DE/DX = 0.0 ! ! D104 D(33,30,31,26) 179.8538 -DE/DX = 0.0 ! ! D105 D(33,30,31,32) -0.1286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005066 -0.032460 0.141367 2 6 0 0.043333 0.010807 1.665068 3 6 0 0.906604 0.056081 2.752128 4 6 0 0.302338 0.022351 4.018575 5 6 0 -1.090786 -0.052572 4.168923 6 6 0 -1.951324 -0.086792 3.060560 7 6 0 -1.339855 -0.041762 1.814337 8 6 0 -1.617616 -0.000280 0.315349 9 6 0 -2.408321 -1.098364 -0.349566 10 6 0 -2.454358 -2.395318 0.182360 11 6 0 -3.153817 -3.410359 -0.470714 12 6 0 -3.821055 -3.146958 -1.668752 13 6 0 -3.784761 -1.859613 -2.207373 14 6 0 -3.085605 -0.846147 -1.551207 15 1 0 -3.063199 0.155828 -1.974307 16 1 0 -4.305062 -1.641987 -3.136678 17 1 0 -4.368786 -3.937094 -2.175497 18 1 0 -3.180998 -4.408311 -0.040406 19 1 0 -1.945327 -2.606106 1.119368 20 1 0 -1.997707 0.975473 -0.009025 21 1 0 -3.029166 -0.140528 3.190269 22 1 0 -1.510688 -0.080518 5.171351 23 1 0 0.926434 0.050577 4.908332 24 1 0 1.987311 0.109690 2.648898 25 1 0 0.297279 -1.008649 -0.255389 26 6 0 0.625404 1.064776 -0.678198 27 6 0 0.783221 2.362422 -0.169944 28 6 0 1.327260 3.376631 -0.958282 29 6 0 1.724200 3.111658 -2.270567 30 6 0 1.574478 1.823588 -2.787451 31 6 0 1.031385 0.810974 -1.996165 32 1 0 0.919717 -0.191570 -2.403478 33 1 0 1.885020 1.604772 -3.805964 34 1 0 2.151168 3.901148 -2.883362 35 1 0 1.445102 4.375156 -0.544914 36 1 0 0.485278 2.574436 0.853683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525083 0.000000 3 C 2.766776 1.388879 0.000000 4 C 3.889761 2.367744 1.403625 0.000000 5 C 4.171379 2.749461 2.451261 1.403214 0.000000 6 C 3.508925 2.436305 2.878071 2.451264 1.403626 7 C 2.140228 1.392212 2.436309 2.749468 2.367748 8 C 1.622228 2.140238 3.508954 4.171405 3.889772 9 C 2.674472 3.361490 4.684226 5.261589 4.821444 10 C 3.403499 3.771779 4.889696 5.306697 4.820838 11 C 4.658269 5.146621 6.236179 6.624365 6.087451 12 C 5.247704 6.001610 7.221800 7.706657 7.148989 13 C 4.810526 5.757480 7.090517 7.681705 7.154023 14 C 3.607855 4.568266 5.938892 6.576847 6.109743 15 H 3.723400 4.787131 6.173206 6.874539 6.455472 16 H 5.641465 6.685584 8.045056 8.671551 8.138159 17 H 6.297307 7.057100 8.249647 8.709944 8.129358 18 H 5.409959 5.730057 6.666148 6.945482 6.407801 19 H 3.368197 3.331785 4.229262 4.512891 4.068239 20 H 2.238117 2.810518 4.111480 4.734998 4.397116 21 H 4.295656 3.433568 3.964960 3.436791 2.173205 22 H 5.250709 3.836319 3.422660 2.150939 1.087180 23 H 4.857833 3.361579 2.156303 1.087180 2.150939 24 H 3.205851 2.180997 1.086948 2.173195 3.436784 25 H 1.096254 2.189049 3.248090 4.396562 4.734485 26 C 1.507683 2.634493 3.586597 4.821898 5.261973 27 C 2.540427 3.073239 3.724639 4.821916 5.307529 28 C 3.821809 4.456367 4.997014 6.088577 6.625301 29 C 4.323571 5.284866 5.935695 7.149742 7.707369 30 C 3.810230 5.045345 5.852954 7.154355 7.682106 31 C 2.520844 3.875712 4.809545 6.109872 6.577054 32 H 2.712338 4.166782 5.161567 6.455206 6.874438 33 H 4.672727 5.988716 6.809134 8.138326 8.671853 34 H 5.410324 6.345545 6.934856 8.130189 8.710734 35 H 4.690528 5.088862 5.460299 6.409232 6.946637 36 H 2.746587 2.725042 3.181779 4.069784 4.513974 6 7 8 9 10 6 C 0.000000 7 C 1.388882 0.000000 8 C 2.766772 1.525069 0.000000 9 C 3.586235 2.634483 1.507685 0.000000 10 C 3.723757 3.073221 2.540478 1.402553 0.000000 11 C 4.996196 4.456384 3.821838 2.432234 1.395011 12 C 5.935225 5.284931 4.323584 2.816524 2.420628 13 C 5.852820 5.045423 3.810218 2.434242 2.787073 14 C 4.809533 3.875766 2.520816 1.402237 2.409078 15 H 5.161881 4.166866 2.712306 2.154448 3.395621 16 H 6.809146 5.988799 4.672693 3.414843 3.874097 17 H 6.934352 6.345613 5.410337 3.903311 3.406112 18 H 5.459269 5.088873 4.690572 3.412970 2.151691 19 H 3.180441 2.724966 2.746665 2.155322 1.086980 20 H 3.248524 2.189105 1.096258 2.141348 3.406962 21 H 1.086948 2.180990 3.205824 3.719318 3.802893 22 H 2.156302 3.361582 4.857842 5.685268 5.580218 23 H 3.422663 3.836326 5.250740 6.331362 6.304519 24 H 3.964960 3.433578 4.295701 5.456350 5.664565 25 H 4.111150 2.810488 2.238163 2.708724 3.112231 26 C 4.684437 3.361458 2.674438 3.740408 4.711448 27 C 4.890045 3.771594 3.403217 4.711182 5.765598 28 C 6.236626 5.146487 4.658107 5.860945 6.994076 29 C 7.222221 6.001577 5.247747 6.204213 7.335120 30 C 7.090844 5.757545 4.810751 5.508518 6.546027 31 C 5.939108 4.568354 3.608107 4.264790 5.213126 32 H 6.173294 4.787282 3.723798 4.014556 4.788261 33 H 8.045376 6.685706 5.641796 6.138925 7.123036 34 H 8.250110 7.057064 6.297350 7.225246 8.381826 35 H 6.666643 5.729853 5.409689 6.696749 7.846912 36 H 4.229594 3.331434 3.367659 4.828061 5.812967 11 12 13 14 15 11 C 0.000000 12 C 1.396381 0.000000 13 C 2.412237 1.395954 0.000000 14 C 2.783397 2.418353 1.395165 0.000000 15 H 3.871264 3.402367 2.153363 1.087874 0.000000 16 H 3.399980 2.157315 1.087052 2.152709 2.474968 17 H 2.158677 1.086791 2.158246 3.404444 4.300818 18 H 1.087112 2.156895 3.399432 3.870482 4.958348 19 H 2.153051 3.403598 3.874012 3.395534 4.295199 20 H 4.559086 4.803512 4.007993 2.623004 2.381056 21 H 4.910206 5.768517 5.714955 4.794025 5.173183 22 H 6.754302 7.843969 7.923518 6.946894 7.316185 23 H 7.586874 8.718997 8.745138 7.656776 7.956065 24 H 6.968064 7.936307 7.796046 6.654997 6.847175 25 H 4.210063 4.850838 4.604066 3.626218 3.950126 26 C 5.861091 6.204103 5.508173 4.264430 4.013960 27 C 6.993977 7.334783 6.545468 5.212544 4.787455 28 C 8.147453 8.340691 7.423694 6.136513 5.539135 29 C 8.340936 8.383454 7.420659 6.270242 5.634172 30 C 7.424166 7.420889 6.528698 5.511095 4.995065 31 C 6.136983 6.270454 5.511070 4.460229 4.146723 32 H 5.539842 5.634630 4.995291 4.146980 4.021006 33 H 7.852725 7.726959 6.834023 5.983147 5.471680 34 H 9.349966 9.317645 8.299312 7.192722 6.484091 35 H 9.042665 9.250817 8.305876 6.985838 6.338034 36 H 7.128450 7.592201 6.874888 5.498644 5.141875 16 17 18 19 20 16 H 0.000000 17 H 2.489064 0.000000 18 H 4.301508 2.488273 0.000000 19 H 4.961028 4.301257 2.473843 0.000000 20 H 4.685852 5.869321 5.512377 3.755492 0.000000 21 H 6.626654 6.708199 5.354838 3.397413 3.541870 22 H 8.903373 8.775994 6.977258 4.794379 5.309293 23 H 9.744512 9.701624 7.825771 5.446212 5.795380 24 H 8.725550 8.947134 7.372659 5.018033 4.867699 25 H 5.466670 5.833932 4.868504 3.077516 3.043747 26 C 6.138419 7.225132 6.697026 4.828589 2.708593 27 C 7.122319 8.381486 7.846951 5.813223 3.111765 28 C 7.852069 9.349712 9.042799 7.128786 4.209757 29 C 7.726532 9.317640 9.251190 7.592754 4.850819 30 C 6.833825 8.299538 8.306466 6.875642 4.604287 31 C 5.982930 7.192923 6.986422 5.499436 3.626456 32 H 5.471710 6.484534 6.338839 5.142850 3.950539 33 H 7.021859 8.513564 8.717863 7.527412 5.467022 34 H 8.513132 10.220024 10.274313 8.668764 5.833914 35 H 8.717089 10.273927 9.940051 7.937434 4.868054 36 H 7.526524 8.668211 7.937237 5.728564 3.076712 21 22 23 24 25 21 H 0.000000 22 H 2.496810 0.000000 23 H 4.316831 2.454777 0.000000 24 H 5.051804 4.316821 2.496797 0.000000 25 H 4.867384 5.794798 5.308655 3.541437 0.000000 26 C 5.456526 6.331810 5.685819 3.719752 2.141384 27 C 5.664811 6.305506 5.581580 3.804012 3.406987 28 C 6.968452 7.588032 6.755773 4.911245 4.559123 29 C 7.936745 8.719899 7.844950 5.769071 4.803538 30 C 7.796437 8.745651 7.923927 5.715048 4.008010 31 C 6.655263 7.657035 6.947036 4.793976 2.623021 32 H 6.847356 7.955956 7.315822 5.172719 2.381036 33 H 8.725971 9.744907 8.903559 6.626536 4.685880 34 H 8.947625 9.702642 8.777094 6.708793 5.869349 35 H 7.373063 7.827223 6.979176 5.356177 5.512411 36 H 5.018165 5.447469 4.796317 3.399099 3.755514 26 27 28 29 30 26 C 0.000000 27 C 1.402538 0.000000 28 C 2.432226 1.395018 0.000000 29 C 2.816508 2.420622 1.396375 0.000000 30 C 2.434232 2.787072 2.412244 1.395962 0.000000 31 C 1.402239 2.409078 2.783404 2.418354 1.395160 32 H 2.154441 3.395611 3.871271 3.402377 2.153372 33 H 3.414842 3.874097 3.399981 2.157316 1.087053 34 H 3.903295 3.406111 2.158674 1.086791 2.158246 35 H 3.412958 2.151694 1.087111 2.156896 3.399442 36 H 2.155312 1.086984 2.153061 3.403597 3.874015 31 32 33 34 35 31 C 0.000000 32 H 1.087873 0.000000 33 H 2.152714 2.474999 0.000000 34 H 3.404440 4.300825 2.489051 0.000000 35 H 3.870489 4.958354 4.301511 2.488283 0.000000 36 H 3.395536 4.295186 4.961032 4.301263 2.473849 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562649 0.091377 0.584170 2 6 0 0.510603 1.611479 0.472553 3 6 0 1.066735 2.785077 0.964864 4 6 0 0.520786 3.979198 0.468700 5 6 0 -0.523832 3.978853 -0.468202 6 6 0 -1.068600 2.784376 -0.964809 7 6 0 -0.511149 1.611144 -0.473109 8 6 0 -0.562496 0.091011 -0.584450 9 6 0 -1.843682 -0.655808 -0.312538 10 6 0 -2.833072 -0.132804 0.532878 11 6 0 -3.992297 -0.857986 0.809219 12 6 0 -4.183934 -2.120632 0.244523 13 6 0 -3.207676 -2.651347 -0.600431 14 6 0 -2.050013 -1.923125 -0.876103 15 1 0 -1.293979 -2.340677 -1.537565 16 1 0 -3.348847 -3.631053 -1.049797 17 1 0 -5.088721 -2.683867 0.457227 18 1 0 -4.749401 -0.433778 1.463936 19 1 0 -2.695590 0.853352 0.968907 20 1 0 -0.115735 -0.271676 -1.517533 21 1 0 -1.874843 2.797421 -1.693683 22 1 0 -0.915764 4.930309 -0.819031 23 1 0 0.911701 4.930912 0.819962 24 1 0 1.872876 2.798666 1.693842 25 1 0 0.116095 -0.271246 1.517372 26 6 0 1.844162 -0.654907 0.312335 27 6 0 2.833042 -0.131743 -0.533554 28 6 0 3.992696 -0.856328 -0.809696 29 6 0 4.185256 -2.118515 -0.244304 30 6 0 3.209497 -2.649383 0.601146 31 6 0 2.051410 -1.921763 0.876601 32 1 0 1.295754 -2.339408 1.538435 33 1 0 3.351385 -3.628756 1.051012 34 1 0 5.090341 -2.681315 -0.456888 35 1 0 4.749393 -0.432003 -1.464806 36 1 0 2.694821 0.854066 -0.970142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4007991 0.2904590 0.1830489 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20136 -10.20125 -10.19263 -10.19263 -10.19071 Alpha occ. eigenvalues -- -10.19062 -10.19015 -10.18973 -10.18668 -10.18668 Alpha occ. eigenvalues -- -10.18647 -10.18647 -10.18556 -10.18555 -10.18539 Alpha occ. eigenvalues -- -10.18482 -10.18465 -10.18465 -10.18344 -10.18344 Alpha occ. eigenvalues -- -0.88399 -0.84864 -0.84652 -0.80850 -0.75874 Alpha occ. eigenvalues -- -0.74317 -0.74081 -0.73843 -0.73803 -0.67859 Alpha occ. eigenvalues -- -0.64779 -0.61276 -0.60198 -0.59789 -0.58694 Alpha occ. eigenvalues -- -0.56743 -0.55023 -0.51675 -0.50894 -0.49385 Alpha occ. eigenvalues -- -0.46777 -0.46044 -0.45183 -0.44889 -0.43915 Alpha occ. eigenvalues -- -0.43854 -0.42414 -0.41500 -0.41417 -0.39882 Alpha occ. eigenvalues -- -0.39820 -0.38816 -0.37960 -0.36165 -0.35784 Alpha occ. eigenvalues -- -0.34989 -0.34298 -0.33880 -0.33680 -0.33132 Alpha occ. eigenvalues -- -0.31446 -0.30712 -0.25073 -0.24933 -0.24589 Alpha occ. eigenvalues -- -0.24556 -0.23511 -0.22692 Alpha virt. eigenvalues -- -0.00935 -0.00617 0.00029 0.00507 0.00569 Alpha virt. eigenvalues -- 0.01061 0.09922 0.10029 0.10223 0.12651 Alpha virt. eigenvalues -- 0.13176 0.13936 0.14603 0.14837 0.15804 Alpha virt. eigenvalues -- 0.16000 0.16483 0.16832 0.17214 0.17547 Alpha virt. eigenvalues -- 0.18076 0.18351 0.19032 0.19494 0.19971 Alpha virt. eigenvalues -- 0.21011 0.21655 0.25705 0.26131 0.28192 Alpha virt. eigenvalues -- 0.29440 0.30526 0.30902 0.31416 0.32593 Alpha virt. eigenvalues -- 0.32988 0.33601 0.33844 0.34542 0.36684 Alpha virt. eigenvalues -- 0.37213 0.43158 0.43743 0.47582 0.50203 Alpha virt. eigenvalues -- 0.50500 0.51348 0.52051 0.53300 0.53589 Alpha virt. eigenvalues -- 0.54088 0.54456 0.54979 0.55842 0.55977 Alpha virt. eigenvalues -- 0.56778 0.57301 0.57940 0.59401 0.59709 Alpha virt. eigenvalues -- 0.59783 0.59965 0.60005 0.60185 0.60387 Alpha virt. eigenvalues -- 0.60816 0.61456 0.61463 0.61745 0.61947 Alpha virt. eigenvalues -- 0.62079 0.62317 0.62577 0.63422 0.64766 Alpha virt. eigenvalues -- 0.64840 0.67127 0.68013 0.68205 0.68256 Alpha virt. eigenvalues -- 0.70996 0.73877 0.75329 0.75931 0.76613 Alpha virt. eigenvalues -- 0.77900 0.81609 0.82520 0.83107 0.83229 Alpha virt. eigenvalues -- 0.83789 0.83950 0.84088 0.84398 0.84994 Alpha virt. eigenvalues -- 0.85438 0.86132 0.86323 0.87062 0.87626 Alpha virt. eigenvalues -- 0.88217 0.89106 0.90942 0.92093 0.92958 Alpha virt. eigenvalues -- 0.93350 0.93686 0.95397 0.96062 0.96659 Alpha virt. eigenvalues -- 0.97540 0.99638 1.00696 1.01398 1.02875 Alpha virt. eigenvalues -- 1.03337 1.04929 1.07556 1.10909 1.11312 Alpha virt. eigenvalues -- 1.12000 1.12937 1.14916 1.15811 1.16594 Alpha virt. eigenvalues -- 1.17444 1.17647 1.18622 1.22114 1.22129 Alpha virt. eigenvalues -- 1.24294 1.27866 1.30620 1.32141 1.35385 Alpha virt. eigenvalues -- 1.35866 1.36752 1.41934 1.42893 1.43243 Alpha virt. eigenvalues -- 1.43677 1.43930 1.45169 1.46971 1.47284 Alpha virt. eigenvalues -- 1.48150 1.48534 1.49408 1.49649 1.49994 Alpha virt. eigenvalues -- 1.50119 1.51045 1.51790 1.51909 1.55963 Alpha virt. eigenvalues -- 1.63698 1.66252 1.68491 1.69055 1.74492 Alpha virt. eigenvalues -- 1.76558 1.79565 1.79789 1.82441 1.83804 Alpha virt. eigenvalues -- 1.84522 1.85463 1.88767 1.88926 1.89195 Alpha virt. eigenvalues -- 1.90475 1.91071 1.91896 1.92918 1.93810 Alpha virt. eigenvalues -- 1.97841 1.98208 1.98760 1.99976 2.02972 Alpha virt. eigenvalues -- 2.05233 2.06022 2.06986 2.09684 2.11214 Alpha virt. eigenvalues -- 2.12604 2.13893 2.14695 2.14961 2.15363 Alpha virt. eigenvalues -- 2.15371 2.16590 2.17721 2.18333 2.20034 Alpha virt. eigenvalues -- 2.22023 2.22403 2.24154 2.25121 2.27201 Alpha virt. eigenvalues -- 2.30321 2.30864 2.30877 2.31555 2.31922 Alpha virt. eigenvalues -- 2.33330 2.34161 2.36456 2.41388 2.41612 Alpha virt. eigenvalues -- 2.45716 2.50377 2.51350 2.57050 2.58772 Alpha virt. eigenvalues -- 2.59411 2.59992 2.62352 2.63622 2.65006 Alpha virt. eigenvalues -- 2.65913 2.67480 2.67567 2.72269 2.72394 Alpha virt. eigenvalues -- 2.73079 2.73635 2.75109 2.75226 2.76033 Alpha virt. eigenvalues -- 2.77082 2.78157 2.80410 2.83253 2.91722 Alpha virt. eigenvalues -- 2.92399 2.93268 2.95575 3.06715 3.09926 Alpha virt. eigenvalues -- 3.29548 3.40309 3.42021 3.43246 4.08951 Alpha virt. eigenvalues -- 4.09329 4.09378 4.12039 4.12420 4.13749 Alpha virt. eigenvalues -- 4.14449 4.16035 4.20688 4.28040 4.33604 Alpha virt. eigenvalues -- 4.33938 4.38450 4.38865 4.39223 4.48404 Alpha virt. eigenvalues -- 4.62250 4.69926 4.73767 4.94407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.534059 0.223671 -0.104331 0.006842 -0.000987 0.030590 2 C 0.223671 4.840171 0.508589 -0.003789 -0.039682 -0.076546 3 C -0.104331 0.508589 5.135906 0.489179 -0.023980 -0.061408 4 C 0.006842 -0.003789 0.489179 4.892749 0.539066 -0.023979 5 C -0.000987 -0.039682 -0.023980 0.539066 4.892758 0.489167 6 C 0.030590 -0.076546 -0.061408 -0.023979 0.489167 5.135972 7 C -0.034134 0.516105 -0.076544 -0.039685 -0.003785 0.508555 8 C 0.167171 -0.034144 0.030591 -0.000987 0.006844 -0.104340 9 C -0.023293 -0.002928 -0.000398 0.000025 -0.000056 0.001656 10 C -0.008140 0.001704 -0.000056 0.000001 -0.000061 -0.001576 11 C -0.000063 0.000006 -0.000000 -0.000000 -0.000000 -0.000004 12 C 0.000028 -0.000001 -0.000000 0.000000 0.000000 -0.000001 13 C -0.000082 0.000006 -0.000000 -0.000000 -0.000000 -0.000004 14 C 0.000164 -0.000141 0.000008 -0.000000 0.000001 0.000202 15 H 0.000119 -0.000035 -0.000000 0.000000 -0.000000 -0.000000 16 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000719 -0.000300 -0.000050 -0.000027 0.000043 0.003506 20 H -0.033944 -0.005056 -0.000878 0.000063 -0.000068 -0.001317 21 H -0.000344 0.005413 0.000387 0.004114 -0.046080 0.351006 22 H 0.000023 0.000957 0.004327 -0.039628 0.358540 -0.040437 23 H -0.000159 0.002000 -0.040437 0.358540 -0.039628 0.004327 24 H -0.003100 -0.035787 0.351003 -0.046080 0.004114 0.000387 25 H 0.331440 -0.022988 -0.001325 -0.000067 0.000063 -0.000878 26 C 0.313979 -0.028212 0.001667 -0.000056 0.000025 -0.000399 27 C -0.058426 -0.009416 -0.001572 -0.000061 0.000001 -0.000056 28 C 0.007220 0.000390 -0.000004 -0.000000 -0.000000 -0.000000 29 C 0.000355 -0.000003 -0.000001 0.000000 0.000000 -0.000000 30 C 0.005941 -0.000177 -0.000004 -0.000000 -0.000000 -0.000000 31 C -0.045078 0.004968 0.000202 0.000001 -0.000000 0.000008 32 H -0.009576 0.000196 -0.000000 -0.000000 0.000000 -0.000000 33 H -0.000166 0.000001 0.000000 0.000000 -0.000000 0.000000 34 H 0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000184 0.000001 -0.000000 -0.000000 -0.000000 0.000000 36 H -0.015049 0.009629 0.003497 0.000042 -0.000027 -0.000050 7 8 9 10 11 12 1 C -0.034134 0.167171 -0.023293 -0.008140 -0.000063 0.000028 2 C 0.516105 -0.034144 -0.002928 0.001704 0.000006 -0.000001 3 C -0.076544 0.030591 -0.000398 -0.000056 -0.000000 -0.000000 4 C -0.039685 -0.000987 0.000025 0.000001 -0.000000 0.000000 5 C -0.003785 0.006844 -0.000056 -0.000061 -0.000000 0.000000 6 C 0.508555 -0.104340 0.001656 -0.001576 -0.000004 -0.000001 7 C 4.840199 0.223666 -0.028228 -0.009415 0.000390 -0.000003 8 C 0.223666 5.534044 0.314053 -0.058435 0.007219 0.000355 9 C -0.028228 0.314053 4.649769 0.534757 -0.013822 -0.034882 10 C -0.009415 -0.058435 0.534757 5.027840 0.512432 -0.035481 11 C 0.000390 0.007219 -0.013822 0.512432 4.876094 0.547789 12 C -0.000003 0.000355 -0.034882 -0.035481 0.547789 4.857193 13 C -0.000177 0.005941 -0.014232 -0.044290 -0.025348 0.548696 14 C 0.004970 -0.045083 0.521473 -0.058107 -0.046263 -0.035374 15 H 0.000196 -0.009576 -0.045495 0.006471 0.000303 0.004818 16 H 0.000001 -0.000166 0.003523 0.000788 0.004667 -0.043510 17 H -0.000000 0.000007 0.000690 0.004707 -0.043262 0.358810 18 H 0.000001 -0.000184 0.003403 -0.039568 0.356861 -0.043438 19 H 0.009618 -0.015044 -0.039826 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0.000471 28 C -0.000000 -0.000131 -0.000000 -0.000000 -0.000000 0.000001 29 C 0.000000 -0.000004 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 -0.000047 0.000000 -0.000000 0.000000 0.000000 31 C -0.000001 -0.000041 -0.000000 0.000000 -0.000000 -0.000023 32 H 0.000000 0.000049 -0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 36 H 0.000000 0.000566 -0.000001 0.000000 -0.000002 0.000027 25 26 27 28 29 30 1 C 0.331440 0.313979 -0.058426 0.007220 0.000355 0.005941 2 C -0.022988 -0.028212 -0.009416 0.000390 -0.000003 -0.000177 3 C -0.001325 0.001667 -0.001572 -0.000004 -0.000001 -0.000004 4 C -0.000067 -0.000056 -0.000061 -0.000000 0.000000 -0.000000 5 C 0.000063 0.000025 0.000001 -0.000000 0.000000 -0.000000 6 C -0.000878 -0.000399 -0.000056 -0.000000 -0.000000 -0.000000 7 C -0.005049 -0.002941 0.001704 0.000006 -0.000001 0.000006 8 C -0.033953 -0.023267 -0.008147 -0.000063 0.000028 -0.000082 9 C 0.001283 0.000072 0.000352 0.000003 -0.000000 -0.000009 10 C 0.004290 0.000352 -0.000002 -0.000000 0.000000 -0.000000 11 C -0.000131 0.000003 -0.000000 0.000000 -0.000000 0.000000 12 C -0.000004 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.000047 -0.000009 -0.000000 0.000000 -0.000000 0.000000 14 C -0.000041 0.000111 -0.000019 -0.000000 0.000000 0.000005 15 H 0.000049 0.000216 0.000004 -0.000003 -0.000000 0.000002 16 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000565 0.000026 0.000001 -0.000000 0.000000 -0.000000 20 H 0.003656 0.001278 0.004294 -0.000131 -0.000004 -0.000047 21 H 0.000010 0.000002 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000001 0.000002 -0.000001 -0.000000 -0.000000 0.000000 24 H 0.000417 0.000640 0.000471 0.000001 -0.000000 0.000000 25 H 0.595978 -0.029158 0.006411 -0.000181 0.000012 0.000125 26 C -0.029158 4.649794 0.534751 -0.013823 -0.034881 -0.014228 27 C 0.006411 0.534751 5.027841 0.512435 -0.035483 -0.044289 28 C -0.000181 -0.013823 0.512435 4.876087 0.547794 -0.025348 29 C 0.000012 -0.034881 -0.035483 0.547794 4.857193 0.548693 30 C 0.000125 -0.014228 -0.044289 -0.025348 0.548693 4.874488 31 C -0.009898 0.521475 -0.058117 -0.046263 -0.035376 0.515336 32 H 0.007341 -0.045492 0.006471 0.000303 0.004818 -0.046678 33 H -0.000010 0.003523 0.000788 0.004667 -0.043509 0.356479 34 H -0.000000 0.000690 0.004707 -0.043262 0.358810 -0.043217 35 H 0.000002 0.003403 -0.039568 0.356860 -0.043437 0.004591 36 H 0.000203 -0.039828 0.351501 -0.046408 0.004681 0.000252 31 32 33 34 35 36 1 C -0.045078 -0.009576 -0.000166 0.000007 -0.000184 -0.015049 2 C 0.004968 0.000196 0.000001 -0.000000 0.000001 0.009629 3 C 0.000202 -0.000000 0.000000 0.000000 -0.000000 0.003497 4 C 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000042 5 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000027 6 C 0.000008 -0.000000 0.000000 -0.000000 0.000000 -0.000050 7 C -0.000141 -0.000035 0.000000 0.000000 0.000000 -0.000300 8 C 0.000168 0.000120 0.000001 0.000000 0.000000 0.000722 9 C 0.000110 0.000216 -0.000000 -0.000000 0.000000 0.000026 10 C -0.000019 0.000004 -0.000000 0.000000 -0.000000 0.000001 11 C -0.000000 -0.000003 -0.000000 0.000000 -0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 C 0.000005 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000322 0.000144 -0.000000 0.000000 -0.000000 -0.000001 15 H 0.000145 0.000019 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000041 0.000049 0.000000 -0.000000 0.000001 0.000566 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 24 H -0.000023 0.000000 -0.000000 0.000000 -0.000000 0.000027 25 H -0.009898 0.007341 -0.000010 -0.000000 0.000002 0.000203 26 C 0.521475 -0.045492 0.003523 0.000690 0.003403 -0.039828 27 C -0.058117 0.006471 0.000788 0.004707 -0.039568 0.351501 28 C -0.046263 0.000303 0.004667 -0.043262 0.356860 -0.046408 29 C -0.035376 0.004818 -0.043509 0.358810 -0.043437 0.004681 30 C 0.515336 -0.046678 0.356479 -0.043217 0.004591 0.000252 31 C 5.012246 0.354405 -0.039075 0.004630 0.000887 0.006724 32 H 0.354405 0.605086 -0.005598 -0.000178 0.000018 -0.000164 33 H -0.039075 -0.005598 0.600106 -0.005548 -0.000189 0.000017 34 H 0.004630 -0.000178 -0.005548 0.601663 -0.005547 -0.000173 35 H 0.000887 0.000018 -0.000189 -0.005547 0.599726 -0.005158 36 H 0.006724 -0.000164 0.000017 -0.000173 -0.005158 0.593111 Mulliken charges: 1 1 C -0.285274 2 C 0.145399 3 C -0.214367 4 C -0.136263 5 C -0.136266 6 C -0.214381 7 C 0.145402 8 C -0.285273 9 C 0.200273 10 C -0.196584 11 C -0.130279 12 C -0.129688 13 C -0.131834 14 C -0.187590 15 H 0.128537 16 H 0.128512 17 H 0.127419 18 H 0.128592 19 H 0.136174 20 H 0.151871 21 H 0.136411 22 H 0.128695 23 H 0.128695 24 H 0.136411 25 H 0.151883 26 C 0.200286 27 C -0.196577 28 C -0.130280 29 C -0.129688 30 C -0.131838 31 C -0.187598 32 H 0.128533 33 H 0.128512 34 H 0.127418 35 H 0.128593 36 H 0.136162 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133390 2 C 0.145399 3 C -0.077956 4 C -0.007568 5 C -0.007571 6 C -0.077970 7 C 0.145402 8 C -0.133402 9 C 0.200273 10 C -0.060410 11 C -0.001687 12 C -0.002269 13 C -0.003322 14 C -0.059053 26 C 0.200286 27 C -0.060415 28 C -0.001687 29 C -0.002269 30 C -0.003326 31 C -0.059064 Electronic spatial extent (au): = 5901.1238 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0201 Z= 0.0004 Tot= 0.0201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.2894 YY= -105.7996 ZZ= -114.4254 XY= -0.0043 XZ= -1.7823 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5487 YY= 4.0385 ZZ= -4.5873 XY= -0.0043 XZ= -1.7823 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0073 YYY= 9.9833 ZZZ= 0.0018 XYY= -0.0245 XXY= -18.9070 XXZ= -0.0021 XZZ= 0.0114 YZZ= 1.2637 YYZ= 0.0164 XYZ= 2.7585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4266.5919 YYYY= -2982.4840 ZZZZ= -477.9974 XXXY= -0.0862 XXXZ= -148.4641 YYYX= -0.0167 YYYZ= 0.0920 ZZZX= -0.5585 ZZZY= -0.0050 XXYY= -1183.3274 XXZZ= -832.0718 YYZZ= -615.3861 XXYZ= -0.0972 YYXZ= 63.2004 ZZXY= -0.0123 N-N= 1.362290833635D+03 E-N=-4.511132022538D+03 KE= 7.642042849021D+02 1\1\GINC-COMPUTE-2-48\FOpt\RB3LYP\6-31G(d)\C20H16\AVANAARTSEN\07-Apr-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C20H16\\0,1\C,-0. 0050655552,-0.0324604441,0.1413674139\C,0.0433334481,0.0108067898,1.66 50680449\C,0.9066041076,0.0560812662,2.7521278509\C,0.3023375936,0.022 3512476,4.0185751454\C,-1.0907856923,-0.0525717247,4.168923475\C,-1.95 13236678,-0.0867923628,3.0605599742\C,-1.3398548629,-0.0417619415,1.81 43366395\C,-1.6176161372,-0.0002797689,0.3153487672\C,-2.4083206604,-1 .0983635799,-0.3495655061\C,-2.4543578902,-2.3953178693,0.1823603252\C ,-3.1538165159,-3.4103585199,-0.4707139566\C,-3.821054769,-3.146957636 6,-1.6687515553\C,-3.7847607134,-1.859612838,-2.2073725474\C,-3.085605 3545,-0.8461473001,-1.5512065647\H,-3.0631992158,0.1558276335,-1.97430 65626\H,-4.3050620806,-1.6419872903,-3.1366778247\H,-4.3687859371,-3.9 370935326,-2.1754970351\H,-3.1809979842,-4.408311142,-0.0404059763\H,- 1.9453274466,-2.6061057706,1.1193676716\H,-1.9977065175,0.9754731898,- 0.0090245067\H,-3.0291658394,-0.1405278151,3.1902691028\H,-1.510688299 3,-0.0805182842,5.1713508404\H,0.9264336001,0.0505768318,4.9083322718\ H,1.9873105415,0.1096898699,2.6488984412\H,0.2972787271,-1.0086493003, -0.2553894838\C,0.6254036616,1.0647760179,-0.6781982013\C,0.7832209641 ,2.3624216434,-0.1699444517\C,1.3272599397,3.3766310369,-0.9582822058\ C,1.7242001197,3.1116579466,-2.2705667821\C,1.574477891,1.8235880687,- 2.7874513716\C,1.0313846247,0.8109737516,-1.9961651247\H,0.9197166423, -0.1915697703,-2.4034779552\H,1.8850199451,1.6047716247,-3.8059636582\ H,2.1511678668,3.9011479569,-2.8833619881\H,1.4451020285,4.3751556942, -0.5449141713\H,0.4852780683,2.5744356174,0.8536832716\\Version=ES64L- G16RevB.01\State=1-A\HF=-771.7362722\RMSD=8.168e-09\RMSF=6.963e-06\Dip ole=0.0008879,-0.0001727,0.0078384\Quadrupole=-2.7563947,-0.1795898,2. 9359845,1.900497,0.6191956,-0.2056021\PG=C01 [X(C20H16)]\\@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 4 hours 53 minutes 41.9 seconds. Elapsed time: 0 days 4 hours 53 minutes 27.1 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 7 01:58:46 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" ------ C20H16 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0050655552,-0.0324604441,0.1413674139 C,0,0.0433334481,0.0108067898,1.6650680449 C,0,0.9066041076,0.0560812662,2.7521278509 C,0,0.3023375936,0.0223512476,4.0185751454 C,0,-1.0907856923,-0.0525717247,4.168923475 C,0,-1.9513236678,-0.0867923628,3.0605599742 C,0,-1.3398548629,-0.0417619415,1.8143366395 C,0,-1.6176161372,-0.0002797689,0.3153487672 C,0,-2.4083206604,-1.0983635799,-0.3495655061 C,0,-2.4543578902,-2.3953178693,0.1823603252 C,0,-3.1538165159,-3.4103585199,-0.4707139566 C,0,-3.821054769,-3.1469576366,-1.6687515553 C,0,-3.7847607134,-1.859612838,-2.2073725474 C,0,-3.0856053545,-0.8461473001,-1.5512065647 H,0,-3.0631992158,0.1558276335,-1.9743065626 H,0,-4.3050620806,-1.6419872903,-3.1366778247 H,0,-4.3687859371,-3.9370935326,-2.1754970351 H,0,-3.1809979842,-4.408311142,-0.0404059763 H,0,-1.9453274466,-2.6061057706,1.1193676716 H,0,-1.9977065175,0.9754731898,-0.0090245067 H,0,-3.0291658394,-0.1405278151,3.1902691028 H,0,-1.5106882993,-0.0805182842,5.1713508404 H,0,0.9264336001,0.0505768318,4.9083322718 H,0,1.9873105415,0.1096898699,2.6488984412 H,0,0.2972787271,-1.0086493003,-0.2553894838 C,0,0.6254036616,1.0647760179,-0.6781982013 C,0,0.7832209641,2.3624216434,-0.1699444517 C,0,1.3272599397,3.3766310369,-0.9582822058 C,0,1.7242001197,3.1116579466,-2.2705667821 C,0,1.574477891,1.8235880687,-2.7874513716 C,0,1.0313846247,0.8109737516,-1.9961651247 H,0,0.9197166423,-0.1915697703,-2.4034779552 H,0,1.8850199451,1.6047716247,-3.8059636582 H,0,2.1511678668,3.9011479569,-2.8833619881 H,0,1.4451020285,4.3751556942,-0.5449141713 H,0,0.4852780683,2.5744356174,0.8536832716 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5251 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.6222 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.0963 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.5077 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3889 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3922 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4036 calculate D2E/DX2 analytically ! ! R8 R(3,24) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4032 calculate D2E/DX2 analytically ! ! R10 R(4,23) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4036 calculate D2E/DX2 analytically ! ! R12 R(5,22) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3889 calculate D2E/DX2 analytically ! ! R14 R(6,21) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.5251 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5077 calculate D2E/DX2 analytically ! ! R17 R(8,20) 1.0963 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4026 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.4022 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.395 calculate D2E/DX2 analytically ! ! R21 R(10,19) 1.087 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.3964 calculate D2E/DX2 analytically ! ! R23 R(11,18) 1.0871 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.396 calculate D2E/DX2 analytically ! ! R25 R(12,17) 1.0868 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.3952 calculate D2E/DX2 analytically ! ! R27 R(13,16) 1.0871 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.0879 calculate D2E/DX2 analytically ! ! R29 R(26,27) 1.4025 calculate D2E/DX2 analytically ! ! R30 R(26,31) 1.4022 calculate D2E/DX2 analytically ! ! R31 R(27,28) 1.395 calculate D2E/DX2 analytically ! ! R32 R(27,36) 1.087 calculate D2E/DX2 analytically ! ! R33 R(28,29) 1.3964 calculate D2E/DX2 analytically ! ! R34 R(28,35) 1.0871 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.396 calculate D2E/DX2 analytically ! ! R36 R(29,34) 1.0868 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.3952 calculate D2E/DX2 analytically ! ! R38 R(30,33) 1.0871 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 85.6317 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 112.2162 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 120.6094 calculate D2E/DX2 analytically ! ! A4 A(8,1,25) 109.3072 calculate D2E/DX2 analytically ! ! A5 A(8,1,26) 117.3574 calculate D2E/DX2 analytically ! ! A6 A(25,1,26) 109.6327 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 143.3819 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 94.2736 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.3333 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.9654 calculate D2E/DX2 analytically ! ! A11 A(2,3,24) 123.0427 calculate D2E/DX2 analytically ! ! A12 A(4,3,24) 120.9912 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.6928 calculate D2E/DX2 analytically ! ! A14 A(3,4,23) 119.3846 calculate D2E/DX2 analytically ! ! A15 A(5,4,23) 118.9221 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.693 calculate D2E/DX2 analytically ! ! A17 A(4,5,22) 118.922 calculate D2E/DX2 analytically ! ! A18 A(6,5,22) 119.3845 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 115.9654 calculate D2E/DX2 analytically ! ! A20 A(5,6,21) 120.9921 calculate D2E/DX2 analytically ! ! A21 A(7,6,21) 123.0418 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.3327 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 94.2748 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 143.3827 calculate D2E/DX2 analytically ! ! A25 A(1,8,7) 85.6316 calculate D2E/DX2 analytically ! ! A26 A(1,8,9) 117.3597 calculate D2E/DX2 analytically ! ! A27 A(1,8,20) 109.3034 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 120.6094 calculate D2E/DX2 analytically ! ! A29 A(7,8,20) 112.2215 calculate D2E/DX2 analytically ! ! A30 A(9,8,20) 109.6295 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 121.5636 calculate D2E/DX2 analytically ! ! A32 A(8,9,14) 120.0157 calculate D2E/DX2 analytically ! ! A33 A(10,9,14) 118.3901 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 120.7804 calculate D2E/DX2 analytically ! ! A35 A(9,10,19) 119.3983 calculate D2E/DX2 analytically ! ! A36 A(11,10,19) 119.819 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 120.2641 calculate D2E/DX2 analytically ! ! A38 A(10,11,18) 119.6814 calculate D2E/DX2 analytically ! ! A39 A(12,11,18) 120.054 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 119.5097 calculate D2E/DX2 analytically ! ! A41 A(11,12,17) 120.2469 calculate D2E/DX2 analytically ! ! A42 A(13,12,17) 120.2427 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 120.0964 calculate D2E/DX2 analytically ! ! A44 A(12,13,16) 120.1344 calculate D2E/DX2 analytically ! ! A45 A(14,13,16) 119.7684 calculate D2E/DX2 analytically ! ! A46 A(9,14,13) 120.9588 calculate D2E/DX2 analytically ! ! A47 A(9,14,15) 119.2751 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 119.7661 calculate D2E/DX2 analytically ! ! A49 A(1,26,27) 121.5607 calculate D2E/DX2 analytically ! ! A50 A(1,26,31) 120.0179 calculate D2E/DX2 analytically ! ! A51 A(27,26,31) 118.391 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 120.7803 calculate D2E/DX2 analytically ! ! A53 A(26,27,36) 119.3983 calculate D2E/DX2 analytically ! ! A54 A(28,27,36) 119.8191 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 120.2636 calculate D2E/DX2 analytically ! ! A56 A(27,28,35) 119.6812 calculate D2E/DX2 analytically ! ! A57 A(29,28,35) 120.0547 calculate D2E/DX2 analytically ! ! A58 A(28,29,30) 119.5101 calculate D2E/DX2 analytically ! ! A59 A(28,29,34) 120.2473 calculate D2E/DX2 analytically ! ! A60 A(30,29,34) 120.2419 calculate D2E/DX2 analytically ! ! A61 A(29,30,31) 120.0963 calculate D2E/DX2 analytically ! ! A62 A(29,30,33) 120.1338 calculate D2E/DX2 analytically ! ! A63 A(31,30,33) 119.7693 calculate D2E/DX2 analytically ! ! A64 A(26,31,30) 120.9582 calculate D2E/DX2 analytically ! ! A65 A(26,31,32) 119.2744 calculate D2E/DX2 analytically ! ! A66 A(30,31,32) 119.7674 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -178.0394 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 3.3087 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) 72.8746 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,7) -105.7773 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,3) -58.6791 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,7) 122.669 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,7) -3.0205 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,9) -125.3953 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,20) 109.0117 calculate D2E/DX2 analytically ! ! D10 D(25,1,8,7) 109.0063 calculate D2E/DX2 analytically ! ! D11 D(25,1,8,9) -13.3685 calculate D2E/DX2 analytically ! ! D12 D(25,1,8,20) -138.9615 calculate D2E/DX2 analytically ! ! D13 D(26,1,8,7) -125.3948 calculate D2E/DX2 analytically ! ! D14 D(26,1,8,9) 112.2304 calculate D2E/DX2 analytically ! ! D15 D(26,1,8,20) -13.3626 calculate D2E/DX2 analytically ! ! D16 D(2,1,26,27) -26.1344 calculate D2E/DX2 analytically ! ! D17 D(2,1,26,31) 155.9015 calculate D2E/DX2 analytically ! ! D18 D(8,1,26,27) 75.7808 calculate D2E/DX2 analytically ! ! D19 D(8,1,26,31) -102.1833 calculate D2E/DX2 analytically ! ! D20 D(25,1,26,27) -158.7814 calculate D2E/DX2 analytically ! ! D21 D(25,1,26,31) 23.2544 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -177.3449 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,24) 2.3699 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) 1.064 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,24) -179.2212 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) 177.377 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) -3.5193 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) -1.6714 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) 177.4323 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -0.0027 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,23) 179.7342 calculate D2E/DX2 analytically ! ! D32 D(24,3,4,5) -179.7238 calculate D2E/DX2 analytically ! ! D33 D(24,3,4,23) 0.0131 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.5187 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,22) 179.7365 calculate D2E/DX2 analytically ! ! D36 D(23,4,5,6) 179.7433 calculate D2E/DX2 analytically ! ! D37 D(23,4,5,22) -0.0015 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -0.0136 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,21) -179.7319 calculate D2E/DX2 analytically ! ! D40 D(22,5,6,7) 179.73 calculate D2E/DX2 analytically ! ! D41 D(22,5,6,21) 0.0117 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,2) 1.075 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) -177.4265 calculate D2E/DX2 analytically ! ! D44 D(21,6,7,2) -179.2131 calculate D2E/DX2 analytically ! ! D45 D(21,6,7,8) 2.2855 calculate D2E/DX2 analytically ! ! D46 D(2,7,8,1) 3.3087 calculate D2E/DX2 analytically ! ! D47 D(2,7,8,9) 122.6717 calculate D2E/DX2 analytically ! ! D48 D(2,7,8,20) -105.7735 calculate D2E/DX2 analytically ! ! D49 D(6,7,8,1) -177.961 calculate D2E/DX2 analytically ! ! D50 D(6,7,8,9) -58.598 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,20) 72.9568 calculate D2E/DX2 analytically ! ! D52 D(1,8,9,10) 75.8025 calculate D2E/DX2 analytically ! ! D53 D(1,8,9,14) -102.1522 calculate D2E/DX2 analytically ! ! D54 D(7,8,9,10) -26.1142 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,14) 155.9311 calculate D2E/DX2 analytically ! ! D56 D(20,8,9,10) -158.7659 calculate D2E/DX2 analytically ! ! D57 D(20,8,9,14) 23.2794 calculate D2E/DX2 analytically ! ! D58 D(8,9,10,11) -177.798 calculate D2E/DX2 analytically ! ! D59 D(8,9,10,19) 2.7592 calculate D2E/DX2 analytically ! ! D60 D(14,9,10,11) 0.1889 calculate D2E/DX2 analytically ! ! D61 D(14,9,10,19) -179.2539 calculate D2E/DX2 analytically ! ! D62 D(8,9,14,13) 177.7598 calculate D2E/DX2 analytically ! ! D63 D(8,9,14,15) -2.2575 calculate D2E/DX2 analytically ! ! D64 D(10,9,14,13) -0.2592 calculate D2E/DX2 analytically ! ! D65 D(10,9,14,15) 179.7234 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,12) -0.0141 calculate D2E/DX2 analytically ! ! D67 D(9,10,11,18) -179.76 calculate D2E/DX2 analytically ! ! D68 D(19,10,11,12) 179.4263 calculate D2E/DX2 analytically ! ! D69 D(19,10,11,18) -0.3196 calculate D2E/DX2 analytically ! ! D70 D(10,11,12,13) -0.095 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,17) -179.7854 calculate D2E/DX2 analytically ! ! D72 D(18,11,12,13) 179.6499 calculate D2E/DX2 analytically ! ! D73 D(18,11,12,17) -0.0405 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,14) 0.0256 calculate D2E/DX2 analytically ! ! D75 D(11,12,13,16) -179.67 calculate D2E/DX2 analytically ! ! D76 D(17,12,13,14) 179.716 calculate D2E/DX2 analytically ! ! D77 D(17,12,13,16) 0.0204 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,9) 0.1546 calculate D2E/DX2 analytically ! ! D79 D(12,13,14,15) -179.828 calculate D2E/DX2 analytically ! ! D80 D(16,13,14,9) 179.8513 calculate D2E/DX2 analytically ! ! D81 D(16,13,14,15) -0.1313 calculate D2E/DX2 analytically ! ! D82 D(1,26,27,28) -177.807 calculate D2E/DX2 analytically ! ! D83 D(1,26,27,36) 2.7485 calculate D2E/DX2 analytically ! ! D84 D(31,26,27,28) 0.1892 calculate D2E/DX2 analytically ! ! D85 D(31,26,27,36) -179.2552 calculate D2E/DX2 analytically ! ! D86 D(1,26,31,30) 177.7692 calculate D2E/DX2 analytically ! ! D87 D(1,26,31,32) -2.2483 calculate D2E/DX2 analytically ! ! D88 D(27,26,31,30) -0.2589 calculate D2E/DX2 analytically ! ! D89 D(27,26,31,32) 179.7235 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,29) -0.0147 calculate D2E/DX2 analytically ! ! D91 D(26,27,28,35) -179.7609 calculate D2E/DX2 analytically ! ! D92 D(36,27,28,29) 179.4274 calculate D2E/DX2 analytically ! ! D93 D(36,27,28,35) -0.3188 calculate D2E/DX2 analytically ! ! D94 D(27,28,29,30) -0.0949 calculate D2E/DX2 analytically ! ! D95 D(27,28,29,34) -179.7888 calculate D2E/DX2 analytically ! ! D96 D(35,28,29,30) 179.6503 calculate D2E/DX2 analytically ! ! D97 D(35,28,29,34) -0.0436 calculate D2E/DX2 analytically ! ! D98 D(28,29,30,31) 0.0261 calculate D2E/DX2 analytically ! ! D99 D(28,29,30,33) -179.6727 calculate D2E/DX2 analytically ! ! D100 D(34,29,30,31) 179.72 calculate D2E/DX2 analytically ! ! D101 D(34,29,30,33) 0.0213 calculate D2E/DX2 analytically ! ! D102 D(29,30,31,26) 0.1539 calculate D2E/DX2 analytically ! ! D103 D(29,30,31,32) -179.8285 calculate D2E/DX2 analytically ! ! D104 D(33,30,31,26) 179.8538 calculate D2E/DX2 analytically ! ! D105 D(33,30,31,32) -0.1286 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 -0.005066 -0.032460 0.141367 2 6 0 0.043333 0.010807 1.665068 3 6 0 0.906604 0.056081 2.752128 4 6 0 0.302338 0.022351 4.018575 5 6 0 -1.090786 -0.052572 4.168923 6 6 0 -1.951324 -0.086792 3.060560 7 6 0 -1.339855 -0.041762 1.814337 8 6 0 -1.617616 -0.000280 0.315349 9 6 0 -2.408321 -1.098364 -0.349566 10 6 0 -2.454358 -2.395318 0.182360 11 6 0 -3.153817 -3.410359 -0.470714 12 6 0 -3.821055 -3.146958 -1.668752 13 6 0 -3.784761 -1.859613 -2.207373 14 6 0 -3.085605 -0.846147 -1.551207 15 1 0 -3.063199 0.155828 -1.974307 16 1 0 -4.305062 -1.641987 -3.136678 17 1 0 -4.368786 -3.937094 -2.175497 18 1 0 -3.180998 -4.408311 -0.040406 19 1 0 -1.945327 -2.606106 1.119368 20 1 0 -1.997707 0.975473 -0.009025 21 1 0 -3.029166 -0.140528 3.190269 22 1 0 -1.510688 -0.080518 5.171351 23 1 0 0.926434 0.050577 4.908332 24 1 0 1.987311 0.109690 2.648898 25 1 0 0.297279 -1.008649 -0.255389 26 6 0 0.625404 1.064776 -0.678198 27 6 0 0.783221 2.362422 -0.169944 28 6 0 1.327260 3.376631 -0.958282 29 6 0 1.724200 3.111658 -2.270567 30 6 0 1.574478 1.823588 -2.787451 31 6 0 1.031385 0.810974 -1.996165 32 1 0 0.919717 -0.191570 -2.403478 33 1 0 1.885020 1.604772 -3.805964 34 1 0 2.151168 3.901148 -2.883362 35 1 0 1.445102 4.375156 -0.544914 36 1 0 0.485278 2.574436 0.853683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525083 0.000000 3 C 2.766776 1.388879 0.000000 4 C 3.889761 2.367744 1.403625 0.000000 5 C 4.171379 2.749461 2.451261 1.403214 0.000000 6 C 3.508925 2.436305 2.878071 2.451264 1.403626 7 C 2.140228 1.392212 2.436309 2.749468 2.367748 8 C 1.622228 2.140238 3.508954 4.171405 3.889772 9 C 2.674472 3.361490 4.684226 5.261589 4.821444 10 C 3.403499 3.771779 4.889696 5.306697 4.820838 11 C 4.658269 5.146621 6.236179 6.624365 6.087451 12 C 5.247704 6.001610 7.221800 7.706657 7.148989 13 C 4.810526 5.757480 7.090517 7.681705 7.154023 14 C 3.607855 4.568266 5.938892 6.576847 6.109743 15 H 3.723400 4.787131 6.173206 6.874539 6.455472 16 H 5.641465 6.685584 8.045056 8.671551 8.138159 17 H 6.297307 7.057100 8.249647 8.709944 8.129358 18 H 5.409959 5.730057 6.666148 6.945482 6.407801 19 H 3.368197 3.331785 4.229262 4.512891 4.068239 20 H 2.238117 2.810518 4.111480 4.734998 4.397116 21 H 4.295656 3.433568 3.964960 3.436791 2.173205 22 H 5.250709 3.836319 3.422660 2.150939 1.087180 23 H 4.857833 3.361579 2.156303 1.087180 2.150939 24 H 3.205851 2.180997 1.086948 2.173195 3.436784 25 H 1.096254 2.189049 3.248090 4.396562 4.734485 26 C 1.507683 2.634493 3.586597 4.821898 5.261973 27 C 2.540427 3.073239 3.724639 4.821916 5.307529 28 C 3.821809 4.456367 4.997014 6.088577 6.625301 29 C 4.323571 5.284866 5.935695 7.149742 7.707369 30 C 3.810230 5.045345 5.852954 7.154355 7.682106 31 C 2.520844 3.875712 4.809545 6.109872 6.577054 32 H 2.712338 4.166782 5.161567 6.455206 6.874438 33 H 4.672727 5.988716 6.809134 8.138326 8.671853 34 H 5.410324 6.345545 6.934856 8.130189 8.710734 35 H 4.690528 5.088862 5.460299 6.409232 6.946637 36 H 2.746587 2.725042 3.181779 4.069784 4.513974 6 7 8 9 10 6 C 0.000000 7 C 1.388882 0.000000 8 C 2.766772 1.525069 0.000000 9 C 3.586235 2.634483 1.507685 0.000000 10 C 3.723757 3.073221 2.540478 1.402553 0.000000 11 C 4.996196 4.456384 3.821838 2.432234 1.395011 12 C 5.935225 5.284931 4.323584 2.816524 2.420628 13 C 5.852820 5.045423 3.810218 2.434242 2.787073 14 C 4.809533 3.875766 2.520816 1.402237 2.409078 15 H 5.161881 4.166866 2.712306 2.154448 3.395621 16 H 6.809146 5.988799 4.672693 3.414843 3.874097 17 H 6.934352 6.345613 5.410337 3.903311 3.406112 18 H 5.459269 5.088873 4.690572 3.412970 2.151691 19 H 3.180441 2.724966 2.746665 2.155322 1.086980 20 H 3.248524 2.189105 1.096258 2.141348 3.406962 21 H 1.086948 2.180990 3.205824 3.719318 3.802893 22 H 2.156302 3.361582 4.857842 5.685268 5.580218 23 H 3.422663 3.836326 5.250740 6.331362 6.304519 24 H 3.964960 3.433578 4.295701 5.456350 5.664565 25 H 4.111150 2.810488 2.238163 2.708724 3.112231 26 C 4.684437 3.361458 2.674438 3.740408 4.711448 27 C 4.890045 3.771594 3.403217 4.711182 5.765598 28 C 6.236626 5.146487 4.658107 5.860945 6.994076 29 C 7.222221 6.001577 5.247747 6.204213 7.335120 30 C 7.090844 5.757545 4.810751 5.508518 6.546027 31 C 5.939108 4.568354 3.608107 4.264790 5.213126 32 H 6.173294 4.787282 3.723798 4.014556 4.788261 33 H 8.045376 6.685706 5.641796 6.138925 7.123036 34 H 8.250110 7.057064 6.297350 7.225246 8.381826 35 H 6.666643 5.729853 5.409689 6.696749 7.846912 36 H 4.229594 3.331434 3.367659 4.828061 5.812967 11 12 13 14 15 11 C 0.000000 12 C 1.396381 0.000000 13 C 2.412237 1.395954 0.000000 14 C 2.783397 2.418353 1.395165 0.000000 15 H 3.871264 3.402367 2.153363 1.087874 0.000000 16 H 3.399980 2.157315 1.087052 2.152709 2.474968 17 H 2.158677 1.086791 2.158246 3.404444 4.300818 18 H 1.087112 2.156895 3.399432 3.870482 4.958348 19 H 2.153051 3.403598 3.874012 3.395534 4.295199 20 H 4.559086 4.803512 4.007993 2.623004 2.381056 21 H 4.910206 5.768517 5.714955 4.794025 5.173183 22 H 6.754302 7.843969 7.923518 6.946894 7.316185 23 H 7.586874 8.718997 8.745138 7.656776 7.956065 24 H 6.968064 7.936307 7.796046 6.654997 6.847175 25 H 4.210063 4.850838 4.604066 3.626218 3.950126 26 C 5.861091 6.204103 5.508173 4.264430 4.013960 27 C 6.993977 7.334783 6.545468 5.212544 4.787455 28 C 8.147453 8.340691 7.423694 6.136513 5.539135 29 C 8.340936 8.383454 7.420659 6.270242 5.634172 30 C 7.424166 7.420889 6.528698 5.511095 4.995065 31 C 6.136983 6.270454 5.511070 4.460229 4.146723 32 H 5.539842 5.634630 4.995291 4.146980 4.021006 33 H 7.852725 7.726959 6.834023 5.983147 5.471680 34 H 9.349966 9.317645 8.299312 7.192722 6.484091 35 H 9.042665 9.250817 8.305876 6.985838 6.338034 36 H 7.128450 7.592201 6.874888 5.498644 5.141875 16 17 18 19 20 16 H 0.000000 17 H 2.489064 0.000000 18 H 4.301508 2.488273 0.000000 19 H 4.961028 4.301257 2.473843 0.000000 20 H 4.685852 5.869321 5.512377 3.755492 0.000000 21 H 6.626654 6.708199 5.354838 3.397413 3.541870 22 H 8.903373 8.775994 6.977258 4.794379 5.309293 23 H 9.744512 9.701624 7.825771 5.446212 5.795380 24 H 8.725550 8.947134 7.372659 5.018033 4.867699 25 H 5.466670 5.833932 4.868504 3.077516 3.043747 26 C 6.138419 7.225132 6.697026 4.828589 2.708593 27 C 7.122319 8.381486 7.846951 5.813223 3.111765 28 C 7.852069 9.349712 9.042799 7.128786 4.209757 29 C 7.726532 9.317640 9.251190 7.592754 4.850819 30 C 6.833825 8.299538 8.306466 6.875642 4.604287 31 C 5.982930 7.192923 6.986422 5.499436 3.626456 32 H 5.471710 6.484534 6.338839 5.142850 3.950539 33 H 7.021859 8.513564 8.717863 7.527412 5.467022 34 H 8.513132 10.220024 10.274313 8.668764 5.833914 35 H 8.717089 10.273927 9.940051 7.937434 4.868054 36 H 7.526524 8.668211 7.937237 5.728564 3.076712 21 22 23 24 25 21 H 0.000000 22 H 2.496810 0.000000 23 H 4.316831 2.454777 0.000000 24 H 5.051804 4.316821 2.496797 0.000000 25 H 4.867384 5.794798 5.308655 3.541437 0.000000 26 C 5.456526 6.331810 5.685819 3.719752 2.141384 27 C 5.664811 6.305506 5.581580 3.804012 3.406987 28 C 6.968452 7.588032 6.755773 4.911245 4.559123 29 C 7.936745 8.719899 7.844950 5.769071 4.803538 30 C 7.796437 8.745651 7.923927 5.715048 4.008010 31 C 6.655263 7.657035 6.947036 4.793976 2.623021 32 H 6.847356 7.955956 7.315822 5.172719 2.381036 33 H 8.725971 9.744907 8.903559 6.626536 4.685880 34 H 8.947625 9.702642 8.777094 6.708793 5.869349 35 H 7.373063 7.827223 6.979176 5.356177 5.512411 36 H 5.018165 5.447469 4.796317 3.399099 3.755514 26 27 28 29 30 26 C 0.000000 27 C 1.402538 0.000000 28 C 2.432226 1.395018 0.000000 29 C 2.816508 2.420622 1.396375 0.000000 30 C 2.434232 2.787072 2.412244 1.395962 0.000000 31 C 1.402239 2.409078 2.783404 2.418354 1.395160 32 H 2.154441 3.395611 3.871271 3.402377 2.153372 33 H 3.414842 3.874097 3.399981 2.157316 1.087053 34 H 3.903295 3.406111 2.158674 1.086791 2.158246 35 H 3.412958 2.151694 1.087111 2.156896 3.399442 36 H 2.155312 1.086984 2.153061 3.403597 3.874015 31 32 33 34 35 31 C 0.000000 32 H 1.087873 0.000000 33 H 2.152714 2.474999 0.000000 34 H 3.404440 4.300825 2.489051 0.000000 35 H 3.870489 4.958354 4.301511 2.488283 0.000000 36 H 3.395536 4.295186 4.961032 4.301263 2.473849 36 36 H 0.000000 Stoichiometry C20H16 Framework group C1[X(C20H16)] Deg. of freedom 102 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562649 0.091377 0.584170 2 6 0 0.510603 1.611479 0.472553 3 6 0 1.066735 2.785077 0.964864 4 6 0 0.520786 3.979198 0.468700 5 6 0 -0.523832 3.978853 -0.468202 6 6 0 -1.068600 2.784376 -0.964809 7 6 0 -0.511149 1.611144 -0.473109 8 6 0 -0.562496 0.091011 -0.584450 9 6 0 -1.843682 -0.655808 -0.312538 10 6 0 -2.833072 -0.132804 0.532878 11 6 0 -3.992297 -0.857986 0.809219 12 6 0 -4.183934 -2.120632 0.244523 13 6 0 -3.207676 -2.651347 -0.600431 14 6 0 -2.050013 -1.923125 -0.876103 15 1 0 -1.293979 -2.340677 -1.537565 16 1 0 -3.348847 -3.631053 -1.049797 17 1 0 -5.088721 -2.683867 0.457227 18 1 0 -4.749401 -0.433778 1.463936 19 1 0 -2.695590 0.853352 0.968907 20 1 0 -0.115735 -0.271676 -1.517533 21 1 0 -1.874843 2.797421 -1.693683 22 1 0 -0.915764 4.930309 -0.819031 23 1 0 0.911701 4.930912 0.819962 24 1 0 1.872876 2.798666 1.693842 25 1 0 0.116095 -0.271246 1.517372 26 6 0 1.844162 -0.654907 0.312335 27 6 0 2.833042 -0.131743 -0.533554 28 6 0 3.992696 -0.856328 -0.809696 29 6 0 4.185256 -2.118515 -0.244304 30 6 0 3.209497 -2.649383 0.601146 31 6 0 2.051410 -1.921763 0.876601 32 1 0 1.295754 -2.339408 1.538435 33 1 0 3.351385 -3.628756 1.051012 34 1 0 5.090341 -2.681315 -0.456888 35 1 0 4.749393 -0.432003 -1.464806 36 1 0 2.694821 0.854066 -0.970142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4007991 0.2904590 0.1830489 Standard basis: 6-31G(d) (6D, 7F) There are 332 symmetry adapted cartesian basis functions of A symmetry. There are 332 symmetry adapted basis functions of A symmetry. 332 basis functions, 624 primitive gaussians, 332 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1362.2908336355 Hartrees. NAtoms= 36 NActive= 36 NUniq= 36 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 332 RedAO= T EigKep= 3.06D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Initial guess from the checkpoint file: "/scratch/webmo-5066/610419/Gau-10531.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -771.736272214 A.U. after 1 cycles NFock= 1 Conv=0.84D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 332 NBasis= 332 NAE= 68 NBE= 68 NFC= 0 NFV= 0 NROrb= 332 NOA= 68 NOB= 68 NVA= 264 NVB= 264 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 37 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.68D+02 7.70D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 4.02D+01 1.07D+00. 108 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 2.55D-01 7.16D-02. 108 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 8.29D-04 2.76D-03. 108 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 9.11D-07 9.12D-05. 84 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 9.17D-10 2.80D-06. 8 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 7.95D-13 7.83D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.00D-09 XBig12= 7.56D-16 2.78D-09. 2 vectors produced by pass 8 Test12= 1.80D-14 1.00D-09 XBig12= 5.40D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 637 with 111 vectors. Isotropic polarizability for W= 0.000000 198.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20136 -10.20125 -10.19263 -10.19262 -10.19071 Alpha occ. eigenvalues -- -10.19062 -10.19015 -10.18973 -10.18668 -10.18668 Alpha occ. eigenvalues -- -10.18647 -10.18647 -10.18556 -10.18555 -10.18539 Alpha occ. eigenvalues -- -10.18482 -10.18465 -10.18465 -10.18344 -10.18344 Alpha occ. eigenvalues -- -0.88399 -0.84864 -0.84652 -0.80850 -0.75874 Alpha occ. eigenvalues -- -0.74317 -0.74081 -0.73843 -0.73803 -0.67859 Alpha occ. eigenvalues -- -0.64779 -0.61276 -0.60198 -0.59789 -0.58694 Alpha occ. eigenvalues -- -0.56743 -0.55023 -0.51675 -0.50894 -0.49385 Alpha occ. eigenvalues -- -0.46777 -0.46044 -0.45183 -0.44889 -0.43915 Alpha occ. eigenvalues -- -0.43854 -0.42414 -0.41500 -0.41417 -0.39882 Alpha occ. eigenvalues -- -0.39820 -0.38816 -0.37960 -0.36165 -0.35784 Alpha occ. eigenvalues -- -0.34989 -0.34298 -0.33880 -0.33680 -0.33132 Alpha occ. eigenvalues -- -0.31446 -0.30712 -0.25073 -0.24933 -0.24589 Alpha occ. eigenvalues -- -0.24556 -0.23511 -0.22692 Alpha virt. eigenvalues -- -0.00935 -0.00617 0.00029 0.00507 0.00569 Alpha virt. eigenvalues -- 0.01061 0.09922 0.10029 0.10223 0.12651 Alpha virt. eigenvalues -- 0.13176 0.13936 0.14603 0.14837 0.15804 Alpha virt. eigenvalues -- 0.16000 0.16483 0.16832 0.17214 0.17547 Alpha virt. eigenvalues -- 0.18076 0.18351 0.19032 0.19494 0.19971 Alpha virt. eigenvalues -- 0.21011 0.21655 0.25705 0.26131 0.28192 Alpha virt. eigenvalues -- 0.29440 0.30526 0.30902 0.31416 0.32593 Alpha virt. eigenvalues -- 0.32988 0.33601 0.33844 0.34542 0.36684 Alpha virt. eigenvalues -- 0.37213 0.43158 0.43743 0.47582 0.50203 Alpha virt. eigenvalues -- 0.50500 0.51348 0.52051 0.53300 0.53589 Alpha virt. eigenvalues -- 0.54088 0.54456 0.54979 0.55842 0.55977 Alpha virt. eigenvalues -- 0.56778 0.57301 0.57941 0.59401 0.59709 Alpha virt. eigenvalues -- 0.59783 0.59965 0.60005 0.60185 0.60387 Alpha virt. eigenvalues -- 0.60816 0.61456 0.61463 0.61745 0.61947 Alpha virt. eigenvalues -- 0.62079 0.62317 0.62577 0.63422 0.64766 Alpha virt. eigenvalues -- 0.64840 0.67127 0.68013 0.68205 0.68256 Alpha virt. eigenvalues -- 0.70996 0.73877 0.75329 0.75931 0.76613 Alpha virt. eigenvalues -- 0.77900 0.81609 0.82520 0.83107 0.83229 Alpha virt. eigenvalues -- 0.83789 0.83950 0.84088 0.84398 0.84994 Alpha virt. eigenvalues -- 0.85438 0.86132 0.86323 0.87062 0.87626 Alpha virt. eigenvalues -- 0.88217 0.89106 0.90942 0.92093 0.92958 Alpha virt. eigenvalues -- 0.93350 0.93686 0.95397 0.96062 0.96659 Alpha virt. eigenvalues -- 0.97540 0.99638 1.00696 1.01398 1.02875 Alpha virt. eigenvalues -- 1.03337 1.04929 1.07556 1.10909 1.11312 Alpha virt. eigenvalues -- 1.12000 1.12937 1.14916 1.15811 1.16594 Alpha virt. eigenvalues -- 1.17444 1.17647 1.18622 1.22114 1.22129 Alpha virt. eigenvalues -- 1.24294 1.27866 1.30620 1.32141 1.35385 Alpha virt. eigenvalues -- 1.35866 1.36752 1.41934 1.42893 1.43243 Alpha virt. eigenvalues -- 1.43677 1.43930 1.45169 1.46971 1.47284 Alpha virt. eigenvalues -- 1.48150 1.48534 1.49408 1.49649 1.49994 Alpha virt. eigenvalues -- 1.50119 1.51045 1.51790 1.51909 1.55963 Alpha virt. eigenvalues -- 1.63698 1.66252 1.68491 1.69055 1.74492 Alpha virt. eigenvalues -- 1.76558 1.79565 1.79789 1.82441 1.83804 Alpha virt. eigenvalues -- 1.84522 1.85463 1.88767 1.88926 1.89195 Alpha virt. eigenvalues -- 1.90475 1.91071 1.91896 1.92918 1.93810 Alpha virt. eigenvalues -- 1.97841 1.98208 1.98760 1.99976 2.02972 Alpha virt. eigenvalues -- 2.05233 2.06022 2.06986 2.09684 2.11214 Alpha virt. eigenvalues -- 2.12604 2.13893 2.14695 2.14961 2.15363 Alpha virt. eigenvalues -- 2.15371 2.16590 2.17721 2.18333 2.20034 Alpha virt. eigenvalues -- 2.22023 2.22403 2.24154 2.25121 2.27201 Alpha virt. eigenvalues -- 2.30321 2.30864 2.30877 2.31555 2.31922 Alpha virt. eigenvalues -- 2.33330 2.34161 2.36456 2.41388 2.41612 Alpha virt. eigenvalues -- 2.45716 2.50377 2.51350 2.57050 2.58772 Alpha virt. eigenvalues -- 2.59411 2.59992 2.62352 2.63622 2.65006 Alpha virt. eigenvalues -- 2.65913 2.67480 2.67567 2.72269 2.72394 Alpha virt. eigenvalues -- 2.73079 2.73635 2.75109 2.75226 2.76033 Alpha virt. eigenvalues -- 2.77082 2.78157 2.80410 2.83253 2.91722 Alpha virt. eigenvalues -- 2.92399 2.93268 2.95575 3.06715 3.09926 Alpha virt. eigenvalues -- 3.29548 3.40309 3.42021 3.43246 4.08951 Alpha virt. eigenvalues -- 4.09329 4.09378 4.12039 4.12420 4.13749 Alpha virt. eigenvalues -- 4.14449 4.16035 4.20688 4.28040 4.33604 Alpha virt. eigenvalues -- 4.33938 4.38450 4.38865 4.39223 4.48404 Alpha virt. eigenvalues -- 4.62250 4.69926 4.73767 4.94407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.534058 0.223671 -0.104331 0.006842 -0.000987 0.030590 2 C 0.223671 4.840169 0.508589 -0.003789 -0.039682 -0.076546 3 C -0.104331 0.508589 5.135909 0.489179 -0.023980 -0.061408 4 C 0.006842 -0.003789 0.489179 4.892752 0.539066 -0.023979 5 C -0.000987 -0.039682 -0.023980 0.539066 4.892755 0.489167 6 C 0.030590 -0.076546 -0.061408 -0.023979 0.489167 5.135972 7 C -0.034134 0.516105 -0.076544 -0.039685 -0.003785 0.508555 8 C 0.167171 -0.034144 0.030591 -0.000987 0.006844 -0.104340 9 C -0.023293 -0.002928 -0.000398 0.000025 -0.000056 0.001656 10 C -0.008140 0.001704 -0.000056 0.000001 -0.000061 -0.001576 11 C -0.000063 0.000006 -0.000000 -0.000000 -0.000000 -0.000004 12 C 0.000028 -0.000001 -0.000000 0.000000 0.000000 -0.000001 13 C -0.000082 0.000006 -0.000000 -0.000000 -0.000000 -0.000004 14 C 0.000164 -0.000141 0.000008 -0.000000 0.000001 0.000202 15 H 0.000119 -0.000035 -0.000000 0.000000 -0.000000 -0.000000 16 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H 0.000719 -0.000300 -0.000050 -0.000027 0.000043 0.003506 20 H -0.033944 -0.005056 -0.000878 0.000063 -0.000068 -0.001317 21 H -0.000344 0.005413 0.000387 0.004114 -0.046080 0.351006 22 H 0.000023 0.000957 0.004327 -0.039628 0.358540 -0.040437 23 H -0.000159 0.002000 -0.040437 0.358540 -0.039628 0.004327 24 H -0.003100 -0.035787 0.351003 -0.046080 0.004114 0.000387 25 H 0.331440 -0.022988 -0.001325 -0.000067 0.000063 -0.000878 26 C 0.313979 -0.028212 0.001667 -0.000056 0.000025 -0.000399 27 C -0.058426 -0.009416 -0.001572 -0.000061 0.000001 -0.000056 28 C 0.007220 0.000390 -0.000004 -0.000000 -0.000000 -0.000000 29 C 0.000355 -0.000003 -0.000001 0.000000 0.000000 -0.000000 30 C 0.005941 -0.000177 -0.000004 -0.000000 -0.000000 -0.000000 31 C -0.045078 0.004968 0.000202 0.000001 -0.000000 0.000008 32 H -0.009576 0.000196 -0.000000 -0.000000 0.000000 -0.000000 33 H -0.000166 0.000001 0.000000 0.000000 -0.000000 0.000000 34 H 0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000184 0.000001 -0.000000 -0.000000 -0.000000 0.000000 36 H -0.015049 0.009629 0.003497 0.000042 -0.000027 -0.000050 7 8 9 10 11 12 1 C -0.034134 0.167171 -0.023293 -0.008140 -0.000063 0.000028 2 C 0.516105 -0.034144 -0.002928 0.001704 0.000006 -0.000001 3 C -0.076544 0.030591 -0.000398 -0.000056 -0.000000 -0.000000 4 C -0.039685 -0.000987 0.000025 0.000001 -0.000000 0.000000 5 C -0.003785 0.006844 -0.000056 -0.000061 -0.000000 0.000000 6 C 0.508555 -0.104340 0.001656 -0.001576 -0.000004 -0.000001 7 C 4.840199 0.223666 -0.028228 -0.009415 0.000390 -0.000003 8 C 0.223666 5.534044 0.314053 -0.058435 0.007219 0.000355 9 C -0.028228 0.314053 4.649767 0.534757 -0.013822 -0.034882 10 C -0.009415 -0.058435 0.534757 5.027840 0.512432 -0.035481 11 C 0.000390 0.007219 -0.013822 0.512432 4.876096 0.547789 12 C -0.000003 0.000355 -0.034882 -0.035481 0.547789 4.857194 13 C -0.000177 0.005941 -0.014232 -0.044290 -0.025349 0.548696 14 C 0.004970 -0.045083 0.521473 -0.058107 -0.046263 -0.035374 15 H 0.000196 -0.009576 -0.045495 0.006471 0.000303 0.004818 16 H 0.000001 -0.000166 0.003523 0.000788 0.004667 -0.043510 17 H -0.000000 0.000007 0.000690 0.004707 -0.043262 0.358810 18 H 0.000001 -0.000184 0.003403 -0.039568 0.356861 -0.043438 19 H 0.009618 -0.015044 -0.039826 0.351505 -0.046408 0.004681 20 H -0.022966 0.331394 -0.029160 0.006410 -0.000181 0.000012 21 H -0.035788 -0.003101 0.000640 0.000471 0.000001 -0.000000 22 H 0.001999 -0.000159 0.000002 -0.000001 -0.000000 -0.000000 23 H 0.000957 0.000023 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.005413 -0.000345 0.000002 0.000000 -0.000000 0.000000 25 H -0.005049 -0.033953 0.001283 0.004290 -0.000131 -0.000004 26 C -0.002942 -0.023267 0.000072 0.000352 0.000003 -0.000000 27 C 0.001704 -0.008147 0.000352 -0.000002 -0.000000 0.000000 28 C 0.000006 -0.000063 0.000003 -0.000000 0.000000 -0.000000 29 C -0.000001 0.000028 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000006 -0.000082 -0.000009 -0.000000 0.000000 -0.000000 31 C -0.000141 0.000168 0.000110 -0.000019 -0.000000 0.000000 32 H -0.000035 0.000120 0.000216 0.000004 -0.000003 -0.000000 33 H 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 36 H -0.000300 0.000722 0.000026 0.000001 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000082 0.000164 0.000119 0.000001 0.000000 0.000000 2 C 0.000006 -0.000141 -0.000035 0.000000 0.000000 0.000000 3 C -0.000000 0.000008 -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 0.000001 -0.000000 0.000000 0.000000 -0.000000 6 C -0.000004 0.000202 -0.000000 0.000000 0.000000 -0.000000 7 C -0.000177 0.004970 0.000196 0.000001 -0.000000 0.000001 8 C 0.005941 -0.045083 -0.009576 -0.000166 0.000007 -0.000184 9 C -0.014232 0.521473 -0.045495 0.003523 0.000690 0.003403 10 C -0.044290 -0.058107 0.006471 0.000788 0.004707 -0.039568 11 C -0.025349 -0.046263 0.000303 0.004667 -0.043262 0.356861 12 C 0.548696 -0.035374 0.004818 -0.043510 0.358810 -0.043438 13 C 4.874477 0.515342 -0.046676 0.356480 -0.043217 0.004591 14 C 0.515342 5.012229 0.354406 -0.039076 0.004630 0.000887 15 H -0.046676 0.354406 0.605082 -0.005599 -0.000178 0.000018 16 H 0.356480 -0.039076 -0.005599 0.600108 -0.005548 -0.000189 17 H -0.043217 0.004630 -0.000178 -0.005548 0.601663 -0.005547 18 H 0.004591 0.000887 0.000018 -0.000189 -0.005547 0.599727 19 H 0.000252 0.006723 -0.000164 0.000017 -0.000173 -0.005158 20 H 0.000125 -0.009898 0.007340 -0.000010 -0.000000 0.000002 21 H 0.000000 -0.000023 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 0.000000 -0.000000 0.000000 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 H -0.000047 -0.000041 0.000049 0.000000 -0.000000 0.000001 26 C -0.000009 0.000111 0.000216 -0.000000 -0.000000 0.000000 27 C -0.000000 -0.000019 0.000004 -0.000000 0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000003 -0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000005 0.000002 0.000000 0.000000 -0.000000 31 C 0.000005 0.000322 0.000145 -0.000000 0.000000 -0.000000 32 H 0.000002 0.000144 0.000019 0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 36 H -0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000719 -0.033944 -0.000344 0.000023 -0.000159 -0.003100 2 C -0.000300 -0.005056 0.005413 0.000957 0.002000 -0.035787 3 C -0.000050 -0.000878 0.000387 0.004327 -0.040437 0.351003 4 C -0.000027 0.000063 0.004114 -0.039628 0.358540 -0.046080 5 C 0.000043 -0.000068 -0.046080 0.358540 -0.039628 0.004114 6 C 0.003506 -0.001317 0.351006 -0.040437 0.004327 0.000387 7 C 0.009618 -0.022966 -0.035788 0.001999 0.000957 0.005413 8 C -0.015044 0.331394 -0.003101 -0.000159 0.000023 -0.000345 9 C -0.039826 -0.029160 0.000640 0.000002 -0.000000 0.000002 10 C 0.351505 0.006410 0.000471 -0.000001 -0.000000 0.000000 11 C -0.046408 -0.000181 0.000001 -0.000000 -0.000000 -0.000000 12 C 0.004681 0.000012 -0.000000 -0.000000 -0.000000 0.000000 13 C 0.000252 0.000125 0.000000 0.000000 -0.000000 0.000000 14 C 0.006723 -0.009898 -0.000023 -0.000000 0.000000 -0.000000 15 H -0.000164 0.007340 0.000000 0.000000 0.000000 -0.000000 16 H 0.000017 -0.000010 -0.000000 -0.000000 0.000000 -0.000000 17 H -0.000173 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.005158 0.000002 -0.000000 0.000000 0.000000 -0.000000 19 H 0.593096 0.000203 0.000028 -0.000002 0.000000 -0.000001 20 H 0.000203 0.596009 0.000417 0.000001 -0.000000 0.000010 21 H 0.000028 0.000417 0.591164 -0.004585 -0.000161 0.000020 22 H -0.000002 0.000001 -0.004585 0.596145 -0.005716 -0.000161 23 H 0.000000 -0.000000 -0.000161 -0.005716 0.596145 -0.004585 24 H -0.000001 0.000010 0.000020 -0.000161 -0.004585 0.591166 25 H 0.000565 0.003656 0.000010 -0.000000 0.000001 0.000417 26 C 0.000026 0.001278 0.000002 -0.000000 0.000002 0.000640 27 C 0.000001 0.004294 0.000000 -0.000000 -0.000001 0.000471 28 C -0.000000 -0.000131 -0.000000 -0.000000 -0.000000 0.000001 29 C 0.000000 -0.000004 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 -0.000047 0.000000 -0.000000 0.000000 0.000000 31 C -0.000001 -0.000041 -0.000000 0.000000 -0.000000 -0.000023 32 H 0.000000 0.000049 -0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 36 H 0.000000 0.000566 -0.000001 0.000000 -0.000002 0.000027 25 26 27 28 29 30 1 C 0.331440 0.313979 -0.058426 0.007220 0.000355 0.005941 2 C -0.022988 -0.028212 -0.009416 0.000390 -0.000003 -0.000177 3 C -0.001325 0.001667 -0.001572 -0.000004 -0.000001 -0.000004 4 C -0.000067 -0.000056 -0.000061 -0.000000 0.000000 -0.000000 5 C 0.000063 0.000025 0.000001 -0.000000 0.000000 -0.000000 6 C -0.000878 -0.000399 -0.000056 -0.000000 -0.000000 -0.000000 7 C -0.005049 -0.002942 0.001704 0.000006 -0.000001 0.000006 8 C -0.033953 -0.023267 -0.008147 -0.000063 0.000028 -0.000082 9 C 0.001283 0.000072 0.000352 0.000003 -0.000000 -0.000009 10 C 0.004290 0.000352 -0.000002 -0.000000 0.000000 -0.000000 11 C -0.000131 0.000003 -0.000000 0.000000 -0.000000 0.000000 12 C -0.000004 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.000047 -0.000009 -0.000000 0.000000 -0.000000 0.000000 14 C -0.000041 0.000111 -0.000019 -0.000000 0.000000 0.000005 15 H 0.000049 0.000216 0.000004 -0.000003 -0.000000 0.000002 16 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 H 0.000565 0.000026 0.000001 -0.000000 0.000000 -0.000000 20 H 0.003656 0.001278 0.004294 -0.000131 -0.000004 -0.000047 21 H 0.000010 0.000002 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000001 0.000002 -0.000001 -0.000000 -0.000000 0.000000 24 H 0.000417 0.000640 0.000471 0.000001 -0.000000 0.000000 25 H 0.595978 -0.029158 0.006411 -0.000181 0.000012 0.000125 26 C -0.029158 4.649792 0.534751 -0.013823 -0.034881 -0.014228 27 C 0.006411 0.534751 5.027842 0.512435 -0.035483 -0.044289 28 C -0.000181 -0.013823 0.512435 4.876088 0.547794 -0.025348 29 C 0.000012 -0.034881 -0.035483 0.547794 4.857195 0.548693 30 C 0.000125 -0.014228 -0.044289 -0.025348 0.548693 4.874488 31 C -0.009898 0.521475 -0.058117 -0.046263 -0.035376 0.515336 32 H 0.007341 -0.045492 0.006471 0.000303 0.004818 -0.046678 33 H -0.000010 0.003523 0.000788 0.004667 -0.043510 0.356479 34 H -0.000000 0.000690 0.004707 -0.043262 0.358810 -0.043217 35 H 0.000002 0.003403 -0.039568 0.356860 -0.043437 0.004591 36 H 0.000203 -0.039827 0.351501 -0.046408 0.004681 0.000252 31 32 33 34 35 36 1 C -0.045078 -0.009576 -0.000166 0.000007 -0.000184 -0.015049 2 C 0.004968 0.000196 0.000001 -0.000000 0.000001 0.009629 3 C 0.000202 -0.000000 0.000000 0.000000 -0.000000 0.003497 4 C 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000042 5 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000027 6 C 0.000008 -0.000000 0.000000 -0.000000 0.000000 -0.000050 7 C -0.000141 -0.000035 0.000000 0.000000 0.000000 -0.000300 8 C 0.000168 0.000120 0.000001 0.000000 0.000000 0.000722 9 C 0.000110 0.000216 -0.000000 -0.000000 0.000000 0.000026 10 C -0.000019 0.000004 -0.000000 0.000000 -0.000000 0.000001 11 C -0.000000 -0.000003 -0.000000 0.000000 -0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 C 0.000005 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000322 0.000144 -0.000000 0.000000 -0.000000 -0.000001 15 H 0.000145 0.000019 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 H -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 20 H -0.000041 0.000049 0.000000 -0.000000 0.000001 0.000566 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 24 H -0.000023 0.000000 -0.000000 0.000000 -0.000000 0.000027 25 H -0.009898 0.007341 -0.000010 -0.000000 0.000002 0.000203 26 C 0.521475 -0.045492 0.003523 0.000690 0.003403 -0.039827 27 C -0.058117 0.006471 0.000788 0.004707 -0.039568 0.351501 28 C -0.046263 0.000303 0.004667 -0.043262 0.356860 -0.046408 29 C -0.035376 0.004818 -0.043510 0.358810 -0.043437 0.004681 30 C 0.515336 -0.046678 0.356479 -0.043217 0.004591 0.000252 31 C 5.012245 0.354405 -0.039074 0.004630 0.000887 0.006724 32 H 0.354405 0.605086 -0.005598 -0.000178 0.000018 -0.000164 33 H -0.039074 -0.005598 0.600106 -0.005548 -0.000189 0.000017 34 H 0.004630 -0.000178 -0.005548 0.601663 -0.005547 -0.000173 35 H 0.000887 0.000018 -0.000189 -0.005547 0.599726 -0.005158 36 H 0.006724 -0.000164 0.000017 -0.000173 -0.005158 0.593111 Mulliken charges: 1 1 C -0.285273 2 C 0.145400 3 C -0.214369 4 C -0.136265 5 C -0.136264 6 C -0.214381 7 C 0.145403 8 C -0.285273 9 C 0.200274 10 C -0.196583 11 C -0.130281 12 C -0.129688 13 C -0.131833 14 C -0.187590 15 H 0.128537 16 H 0.128512 17 H 0.127419 18 H 0.128592 19 H 0.136174 20 H 0.151871 21 H 0.136411 22 H 0.128695 23 H 0.128695 24 H 0.136411 25 H 0.151883 26 C 0.200288 27 C -0.196577 28 C -0.130280 29 C -0.129689 30 C -0.131839 31 C -0.187597 32 H 0.128533 33 H 0.128512 34 H 0.127419 35 H 0.128593 36 H 0.136162 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133390 2 C 0.145400 3 C -0.077958 4 C -0.007570 5 C -0.007569 6 C -0.077970 7 C 0.145403 8 C -0.133402 9 C 0.200274 10 C -0.060410 11 C -0.001689 12 C -0.002270 13 C -0.003321 14 C -0.059053 26 C 0.200288 27 C -0.060415 28 C -0.001687 29 C -0.002271 30 C -0.003326 31 C -0.059064 APT charges: 1 1 C 0.143896 2 C -0.036731 3 C 0.009341 4 C -0.037879 5 C -0.037856 6 C 0.009303 7 C -0.036695 8 C 0.143846 9 C 0.056916 10 C -0.083848 11 C 0.017212 12 C -0.046131 13 C 0.007803 14 C -0.069922 15 H 0.019534 16 H 0.004334 17 H 0.007488 18 H 0.004709 19 H 0.035499 20 H -0.055587 21 H 0.020897 22 H 0.002496 23 H 0.002494 24 H 0.020892 25 H -0.055592 26 C 0.056899 27 C -0.083836 28 C 0.017214 29 C -0.046140 30 C 0.007807 31 C -0.069921 32 H 0.019533 33 H 0.004332 34 H 0.007487 35 H 0.004709 36 H 0.035495 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088304 2 C -0.036731 3 C 0.030233 4 C -0.035385 5 C -0.035359 6 C 0.030200 7 C -0.036695 8 C 0.088260 9 C 0.056916 10 C -0.048349 11 C 0.021921 12 C -0.038643 13 C 0.012136 14 C -0.050388 26 C 0.056899 27 C -0.048341 28 C 0.021924 29 C -0.038652 30 C 0.012139 31 C -0.050388 Electronic spatial extent (au): = 5901.1240 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0200 Z= 0.0004 Tot= 0.0200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.2896 YY= -105.7997 ZZ= -114.4254 XY= -0.0043 XZ= -1.7822 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5486 YY= 4.0386 ZZ= -4.5872 XY= -0.0043 XZ= -1.7822 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0073 YYY= 9.9830 ZZZ= 0.0018 XYY= -0.0247 XXY= -18.9067 XXZ= -0.0021 XZZ= 0.0114 YZZ= 1.2637 YYZ= 0.0163 XYZ= 2.7584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4266.5956 YYYY= -2982.4848 ZZZZ= -477.9974 XXXY= -0.0859 XXXZ= -148.4636 YYYX= -0.0170 YYYZ= 0.0916 ZZZX= -0.5585 ZZZY= -0.0050 XXYY= -1183.3278 XXZZ= -832.0719 YYZZ= -615.3862 XXYZ= -0.0972 YYXZ= 63.2004 ZZXY= -0.0123 N-N= 1.362290833635D+03 E-N=-4.511132003666D+03 KE= 7.642042856716D+02 Exact polarizability: 229.228 -0.026 238.172 -9.677 -0.003 126.598 Approx polarizability: 334.746 -0.051 365.522 -17.435 -0.006 225.410 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3968 -0.0008 -0.0005 0.0005 2.2932 2.4982 Low frequencies --- 23.1464 24.3978 40.1888 Diagonal vibrational polarizability: 9.5567277 4.4926421 7.3460714 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 A A A Frequencies -- 23.1345 24.3865 40.1887 Red. masses -- 3.7591 3.7815 4.9600 Frc consts -- 0.0012 0.0013 0.0047 IR Inten -- 0.0030 0.0799 0.0324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.01 0.01 -0.00 -0.01 -0.10 0.01 2 6 -0.00 -0.02 0.00 -0.00 0.01 -0.03 -0.03 -0.10 0.03 3 6 -0.00 -0.02 0.00 -0.01 0.03 -0.05 -0.06 -0.10 0.07 4 6 0.00 -0.02 0.00 -0.03 0.01 -0.07 -0.03 -0.10 0.03 5 6 0.00 -0.02 0.00 -0.03 -0.01 -0.07 0.03 -0.10 -0.03 6 6 0.00 -0.02 -0.00 -0.01 -0.03 -0.05 0.06 -0.10 -0.07 7 6 0.00 -0.02 -0.00 -0.00 -0.01 -0.03 0.03 -0.10 -0.03 8 6 0.00 -0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.10 -0.01 9 6 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.03 -0.03 0.01 10 6 0.06 -0.06 0.11 0.09 -0.07 0.15 -0.02 0.07 -0.04 11 6 0.05 -0.04 0.10 0.09 -0.06 0.16 -0.08 0.16 -0.04 12 6 -0.04 0.03 -0.04 0.00 0.01 0.04 -0.15 0.15 0.01 13 6 -0.11 0.09 -0.16 -0.08 0.07 -0.10 -0.16 0.05 0.06 14 6 -0.10 0.07 -0.14 -0.08 0.06 -0.11 -0.10 -0.04 0.06 15 1 -0.15 0.11 -0.23 -0.15 0.11 -0.22 -0.11 -0.11 0.10 16 1 -0.18 0.15 -0.27 -0.15 0.12 -0.20 -0.21 0.04 0.10 17 1 -0.05 0.05 -0.05 0.00 0.01 0.05 -0.19 0.22 0.01 18 1 0.11 -0.09 0.19 0.16 -0.11 0.27 -0.07 0.24 -0.07 19 1 0.13 -0.12 0.22 0.16 -0.12 0.25 0.03 0.08 -0.08 20 1 -0.00 -0.02 -0.00 0.01 -0.03 0.00 -0.01 -0.14 0.00 21 1 0.00 -0.02 -0.00 -0.02 -0.05 -0.05 0.11 -0.10 -0.12 22 1 0.00 -0.02 0.00 -0.03 -0.02 -0.08 0.06 -0.10 -0.06 23 1 -0.00 -0.02 0.00 -0.03 0.02 -0.08 -0.06 -0.10 0.06 24 1 -0.00 -0.02 0.00 -0.02 0.05 -0.05 -0.11 -0.10 0.12 25 1 0.00 -0.02 0.00 0.01 0.03 0.00 0.01 -0.14 -0.00 26 6 0.01 -0.01 0.01 0.01 0.01 0.01 0.03 -0.03 -0.01 27 6 -0.07 -0.07 -0.12 0.09 0.07 0.14 0.02 0.07 0.04 28 6 -0.05 -0.05 -0.10 0.09 0.06 0.16 0.08 0.16 0.04 29 6 0.04 0.03 0.04 0.00 -0.01 0.04 0.15 0.15 -0.01 30 6 0.12 0.09 0.17 -0.08 -0.07 -0.10 0.16 0.05 -0.06 31 6 0.10 0.07 0.15 -0.08 -0.06 -0.11 0.10 -0.04 -0.06 32 1 0.16 0.12 0.24 -0.14 -0.10 -0.21 0.11 -0.11 -0.10 33 1 0.19 0.15 0.28 -0.14 -0.12 -0.19 0.21 0.04 -0.10 34 1 0.05 0.05 0.05 0.00 -0.01 0.05 0.19 0.22 -0.01 35 1 -0.11 -0.09 -0.20 0.15 0.11 0.26 0.07 0.24 0.07 36 1 -0.14 -0.12 -0.23 0.15 0.12 0.24 -0.03 0.08 0.08 4 5 6 A A A Frequencies -- 70.2636 76.7199 77.2792 Red. masses -- 4.7863 4.5701 4.2440 Frc consts -- 0.0139 0.0158 0.0149 IR Inten -- 0.1931 0.2865 0.0172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.17 -0.10 -0.05 -0.08 0.05 0.01 -0.05 2 6 -0.00 0.02 0.10 -0.04 -0.05 -0.01 0.07 0.01 -0.08 3 6 0.07 0.03 -0.02 0.08 -0.11 -0.01 0.17 0.01 -0.19 4 6 0.15 0.02 -0.15 0.20 -0.05 -0.00 0.09 0.01 -0.10 5 6 0.15 -0.02 -0.15 0.20 0.05 0.00 -0.09 0.00 0.10 6 6 0.07 -0.03 -0.02 0.08 0.11 -0.00 -0.17 0.00 0.19 7 6 -0.00 -0.02 0.10 -0.04 0.05 -0.01 -0.07 0.00 0.08 8 6 -0.01 -0.02 0.17 -0.10 0.05 -0.08 -0.05 0.01 0.05 9 6 -0.01 -0.04 0.11 -0.09 0.03 -0.07 -0.04 -0.02 0.06 10 6 -0.06 -0.08 0.07 -0.08 -0.02 -0.02 -0.07 -0.02 0.01 11 6 -0.09 -0.08 -0.06 -0.01 -0.10 0.07 -0.10 0.00 -0.06 12 6 -0.06 -0.05 -0.14 0.04 -0.13 0.11 -0.10 0.02 -0.09 13 6 -0.00 -0.02 -0.09 0.02 -0.07 0.04 -0.05 0.00 -0.03 14 6 0.02 -0.01 0.04 -0.05 0.01 -0.05 -0.03 -0.01 0.04 15 1 0.06 0.02 0.07 -0.06 0.05 -0.09 -0.00 -0.02 0.07 16 1 0.02 0.01 -0.15 0.06 -0.08 0.06 -0.05 0.01 -0.05 17 1 -0.09 -0.05 -0.24 0.10 -0.19 0.19 -0.12 0.03 -0.15 18 1 -0.14 -0.11 -0.09 0.01 -0.15 0.12 -0.13 0.01 -0.10 19 1 -0.09 -0.10 0.12 -0.11 -0.01 -0.03 -0.08 -0.02 0.03 20 1 0.02 -0.03 0.19 -0.12 0.08 -0.10 -0.09 0.06 0.01 21 1 0.08 -0.06 -0.03 0.09 0.20 -0.01 -0.30 0.00 0.33 22 1 0.21 -0.03 -0.25 0.30 0.09 -0.00 -0.16 0.00 0.18 23 1 0.21 0.03 -0.25 0.30 -0.09 -0.01 0.16 0.01 -0.18 24 1 0.08 0.06 -0.03 0.10 -0.20 -0.02 0.30 0.01 -0.33 25 1 0.02 0.03 0.19 -0.12 -0.08 -0.10 0.10 0.06 -0.00 26 6 -0.01 0.04 0.11 -0.09 -0.03 -0.07 0.04 -0.02 -0.05 27 6 -0.06 0.08 0.07 -0.07 0.02 -0.02 0.07 -0.02 -0.01 28 6 -0.09 0.08 -0.06 -0.00 0.10 0.07 0.10 0.00 0.06 29 6 -0.06 0.05 -0.14 0.05 0.13 0.11 0.10 0.01 0.09 30 6 -0.00 0.02 -0.09 0.02 0.07 0.04 0.05 0.00 0.03 31 6 0.02 0.01 0.04 -0.05 -0.01 -0.05 0.03 -0.01 -0.04 32 1 0.06 -0.02 0.07 -0.06 -0.05 -0.09 0.00 -0.02 -0.07 33 1 0.02 -0.01 -0.15 0.06 0.08 0.06 0.05 0.01 0.05 34 1 -0.09 0.05 -0.24 0.11 0.19 0.19 0.12 0.03 0.15 35 1 -0.14 0.11 -0.09 0.01 0.15 0.12 0.13 0.01 0.10 36 1 -0.09 0.10 0.12 -0.11 0.01 -0.03 0.08 -0.02 -0.03 7 8 9 A A A Frequencies -- 186.0639 226.8641 230.5171 Red. masses -- 4.4435 4.7720 4.5613 Frc consts -- 0.0906 0.1447 0.1428 IR Inten -- 0.0167 0.6569 0.1693 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.05 0.04 0.01 0.01 -0.00 -0.04 0.08 2 6 -0.01 0.04 0.01 -0.00 0.01 0.00 0.07 0.01 0.06 3 6 -0.10 0.05 0.10 -0.01 0.01 0.01 -0.01 0.08 -0.01 4 6 -0.07 0.05 0.08 -0.01 0.01 0.01 -0.08 0.03 -0.07 5 6 0.07 0.05 -0.08 0.01 0.01 -0.01 -0.08 -0.03 -0.07 6 6 0.10 0.05 -0.10 0.01 0.01 -0.01 -0.01 -0.08 -0.01 7 6 0.01 0.04 -0.01 0.00 0.01 -0.00 0.07 -0.01 0.06 8 6 -0.05 0.03 0.05 -0.04 0.01 -0.01 -0.00 0.04 0.08 9 6 -0.04 0.02 0.15 -0.13 0.07 -0.08 -0.06 0.16 0.00 10 6 -0.10 -0.06 0.14 -0.18 0.04 -0.11 -0.11 0.12 -0.03 11 6 -0.12 -0.09 0.01 -0.10 -0.06 0.01 -0.03 -0.00 0.00 12 6 -0.09 -0.05 -0.09 -0.01 -0.13 0.13 0.11 -0.05 0.05 13 6 0.00 -0.01 -0.01 -0.06 -0.02 0.00 0.10 0.07 -0.03 14 6 0.01 0.02 0.12 -0.15 0.08 -0.11 0.01 0.18 -0.06 15 1 0.06 0.06 0.15 -0.17 0.12 -0.16 0.04 0.27 -0.08 16 1 0.05 0.01 -0.08 -0.01 -0.04 0.02 0.18 0.06 -0.04 17 1 -0.11 -0.05 -0.21 0.09 -0.24 0.28 0.19 -0.16 0.12 18 1 -0.17 -0.13 -0.03 -0.09 -0.10 0.04 -0.06 -0.08 0.02 19 1 -0.15 -0.07 0.20 -0.25 0.07 -0.14 -0.19 0.13 -0.03 20 1 -0.15 -0.01 0.02 -0.05 0.00 -0.01 -0.00 0.00 0.09 21 1 0.17 0.05 -0.19 0.02 0.01 -0.02 -0.02 -0.19 0.00 22 1 0.13 0.05 -0.15 0.02 0.01 -0.02 -0.13 -0.06 -0.10 23 1 -0.13 0.05 0.15 -0.02 0.01 0.02 -0.13 0.06 -0.10 24 1 -0.17 0.05 0.19 -0.02 0.01 0.02 -0.02 0.19 0.00 25 1 0.15 -0.01 -0.02 0.05 0.00 0.01 -0.00 -0.00 0.09 26 6 0.04 0.02 -0.15 0.13 0.07 0.08 -0.06 -0.16 0.00 27 6 0.10 -0.06 -0.14 0.18 0.04 0.11 -0.11 -0.12 -0.03 28 6 0.12 -0.09 -0.01 0.10 -0.06 -0.01 -0.03 0.00 0.00 29 6 0.09 -0.05 0.09 0.01 -0.13 -0.13 0.11 0.05 0.05 30 6 -0.00 -0.01 0.01 0.06 -0.02 -0.00 0.10 -0.07 -0.03 31 6 -0.01 0.02 -0.12 0.15 0.08 0.11 0.01 -0.18 -0.06 32 1 -0.06 0.06 -0.15 0.17 0.12 0.16 0.04 -0.27 -0.08 33 1 -0.05 0.01 0.08 0.01 -0.04 -0.02 0.18 -0.06 -0.04 34 1 0.11 -0.05 0.21 -0.09 -0.24 -0.28 0.19 0.16 0.12 35 1 0.17 -0.13 0.03 0.09 -0.10 -0.04 -0.06 0.08 0.02 36 1 0.15 -0.07 -0.20 0.26 0.07 0.14 -0.19 -0.13 -0.03 10 11 12 A A A Frequencies -- 251.7693 305.9318 307.0307 Red. masses -- 4.9575 5.3040 4.5739 Frc consts -- 0.1851 0.2925 0.2540 IR Inten -- 2.3537 0.2346 0.8750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.00 0.04 0.02 -0.09 -0.07 -0.11 2 6 -0.17 -0.00 0.24 0.02 0.11 -0.01 -0.13 -0.04 -0.04 3 6 -0.12 0.03 0.12 -0.04 0.16 -0.00 -0.10 -0.08 -0.01 4 6 0.06 0.01 -0.13 -0.02 0.19 0.02 0.01 -0.05 -0.04 5 6 0.06 -0.01 -0.13 0.02 0.19 -0.02 0.01 0.05 -0.04 6 6 -0.12 -0.03 0.12 0.04 0.16 0.00 -0.10 0.08 -0.01 7 6 -0.17 0.00 0.24 -0.02 0.11 0.01 -0.13 0.05 -0.04 8 6 -0.01 0.03 0.01 0.00 0.04 -0.02 -0.09 0.07 -0.11 9 6 0.04 -0.03 -0.08 0.03 -0.13 -0.08 -0.01 0.08 0.06 10 6 0.07 0.02 -0.09 0.06 -0.11 -0.06 0.03 0.03 0.14 11 6 0.07 0.07 -0.01 0.02 -0.02 -0.00 0.02 0.01 0.03 12 6 0.05 0.05 0.04 -0.11 -0.01 0.03 0.03 0.07 -0.12 13 6 -0.01 0.01 0.00 -0.13 -0.08 0.04 0.12 0.05 -0.00 14 6 0.00 -0.03 -0.07 -0.07 -0.17 -0.02 0.11 0.06 0.10 15 1 -0.03 -0.06 -0.09 -0.13 -0.27 -0.02 0.18 0.11 0.15 16 1 -0.06 0.00 0.04 -0.20 -0.09 0.07 0.16 0.05 -0.02 17 1 0.05 0.06 0.11 -0.15 0.07 0.04 -0.02 0.09 -0.26 18 1 0.10 0.10 -0.00 0.08 0.07 0.01 -0.02 -0.05 0.02 19 1 0.12 0.04 -0.13 0.12 -0.11 -0.08 0.02 0.01 0.20 20 1 0.02 0.23 -0.05 0.07 0.12 -0.02 -0.19 0.09 -0.17 21 1 -0.10 -0.07 0.10 0.05 0.18 -0.01 -0.10 0.14 -0.01 22 1 0.21 -0.02 -0.33 0.02 0.18 -0.06 0.10 0.08 -0.05 23 1 0.21 0.02 -0.33 -0.03 0.18 0.07 0.10 -0.08 -0.05 24 1 -0.10 0.07 0.10 -0.05 0.18 0.01 -0.10 -0.13 -0.01 25 1 0.02 -0.23 -0.05 -0.07 0.12 0.02 -0.19 -0.09 -0.17 26 6 0.04 0.03 -0.08 -0.03 -0.13 0.08 -0.01 -0.08 0.06 27 6 0.07 -0.02 -0.09 -0.06 -0.11 0.06 0.03 -0.03 0.14 28 6 0.07 -0.07 -0.01 -0.02 -0.02 0.00 0.02 -0.01 0.03 29 6 0.05 -0.05 0.04 0.11 -0.01 -0.02 0.03 -0.07 -0.12 30 6 -0.01 -0.01 0.00 0.13 -0.08 -0.04 0.12 -0.05 -0.00 31 6 0.00 0.03 -0.07 0.07 -0.17 0.01 0.11 -0.07 0.10 32 1 -0.03 0.06 -0.09 0.12 -0.27 0.02 0.18 -0.11 0.15 33 1 -0.06 -0.00 0.04 0.20 -0.09 -0.07 0.16 -0.05 -0.02 34 1 0.05 -0.06 0.11 0.15 0.07 -0.04 -0.02 -0.09 -0.26 35 1 0.10 -0.10 -0.00 -0.08 0.07 -0.01 -0.02 0.05 0.02 36 1 0.12 -0.04 -0.13 -0.12 -0.11 0.08 0.02 -0.01 0.20 13 14 15 A A A Frequencies -- 412.3032 417.6824 417.7123 Red. masses -- 3.0113 2.9979 2.9968 Frc consts -- 0.3016 0.3082 0.3081 IR Inten -- 3.4754 0.0746 0.0468 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 2 6 0.11 0.01 -0.13 0.02 0.00 -0.03 0.00 -0.00 -0.00 3 6 -0.13 0.01 0.16 -0.03 -0.00 0.03 -0.00 -0.00 0.00 4 6 0.08 0.01 -0.06 0.02 0.00 -0.01 0.00 -0.00 -0.00 5 6 0.08 -0.01 -0.06 0.02 -0.00 -0.01 -0.00 -0.00 0.00 6 6 -0.13 -0.01 0.16 -0.03 0.00 0.03 -0.00 -0.00 0.00 7 6 0.11 -0.01 -0.13 0.02 -0.00 -0.03 0.00 -0.00 -0.00 8 6 0.04 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 9 6 0.01 0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 10 6 -0.00 -0.01 0.02 -0.07 0.06 -0.11 -0.07 0.07 -0.12 11 6 -0.03 -0.00 -0.03 0.06 -0.06 0.11 0.07 -0.07 0.12 12 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.02 0.02 -0.06 0.06 -0.11 -0.07 0.07 -0.12 14 6 -0.03 0.02 -0.02 0.06 -0.06 0.11 0.07 -0.07 0.13 15 1 -0.05 0.04 -0.05 0.13 -0.12 0.23 0.15 -0.14 0.27 16 1 0.03 -0.03 0.04 -0.13 0.13 -0.24 -0.15 0.14 -0.26 17 1 -0.01 -0.03 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 18 1 -0.05 0.01 -0.06 0.13 -0.13 0.23 0.15 -0.14 0.26 19 1 -0.01 -0.03 0.06 -0.14 0.13 -0.24 -0.15 0.14 -0.26 20 1 0.03 -0.12 0.01 0.01 -0.03 0.01 0.01 0.00 0.00 21 1 -0.39 0.01 0.44 -0.08 0.01 0.09 -0.00 -0.00 0.00 22 1 0.11 -0.01 -0.10 0.02 0.00 -0.02 -0.00 -0.00 0.00 23 1 0.11 0.01 -0.10 0.02 -0.00 -0.02 0.00 -0.00 -0.00 24 1 -0.39 -0.01 0.44 -0.08 -0.01 0.09 -0.00 -0.00 0.00 25 1 0.03 0.12 0.01 0.01 0.03 0.01 -0.01 0.00 -0.00 26 6 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 27 6 -0.00 0.01 0.02 -0.07 -0.07 -0.12 0.07 0.06 0.11 28 6 -0.03 0.00 -0.03 0.07 0.07 0.12 -0.06 -0.06 -0.11 29 6 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 0.00 0.02 0.02 -0.07 -0.07 -0.12 0.06 0.06 0.11 31 6 -0.03 -0.02 -0.02 0.07 0.06 0.12 -0.07 -0.06 -0.12 32 1 -0.05 -0.04 -0.05 0.15 0.13 0.26 -0.14 -0.13 -0.24 33 1 0.03 0.03 0.04 -0.15 -0.14 -0.26 0.13 0.13 0.24 34 1 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.01 35 1 -0.05 -0.01 -0.06 0.14 0.14 0.25 -0.13 -0.13 -0.24 36 1 -0.01 0.03 0.06 -0.16 -0.14 -0.26 0.14 0.13 0.24 16 17 18 A A A Frequencies -- 449.9728 479.5830 513.5085 Red. masses -- 4.0680 3.9573 3.7280 Frc consts -- 0.4853 0.5363 0.5792 IR Inten -- 0.4169 0.3893 1.3199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.13 -0.05 -0.00 0.10 -0.06 -0.07 -0.01 2 6 0.15 -0.01 0.11 -0.12 -0.00 0.13 -0.09 -0.01 0.10 3 6 0.06 0.10 0.06 -0.03 0.01 0.02 -0.07 0.04 0.01 4 6 -0.04 0.04 -0.04 0.12 0.01 -0.13 0.10 0.08 -0.12 5 6 -0.04 -0.04 -0.04 -0.12 0.01 0.13 -0.10 0.08 0.12 6 6 0.06 -0.10 0.06 0.03 0.01 -0.02 0.07 0.04 -0.01 7 6 0.15 0.01 0.11 0.12 0.00 -0.13 0.09 -0.01 -0.10 8 6 0.00 0.09 -0.13 0.05 -0.00 -0.10 0.06 -0.07 0.01 9 6 -0.04 0.08 -0.12 -0.05 0.10 -0.12 0.08 -0.07 0.15 10 6 0.00 -0.05 0.02 -0.01 -0.02 0.03 0.00 0.01 0.01 11 6 0.01 -0.07 0.05 0.01 -0.06 0.05 -0.03 0.03 -0.07 12 6 -0.11 0.01 -0.07 -0.09 0.01 -0.08 0.05 -0.06 0.09 13 6 -0.01 -0.03 0.07 0.01 -0.03 0.07 -0.04 0.03 -0.07 14 6 -0.01 -0.02 0.05 -0.02 0.02 0.04 -0.00 0.01 0.01 15 1 0.02 -0.10 0.14 0.03 -0.05 0.15 -0.07 0.08 -0.11 16 1 0.06 -0.08 0.14 0.12 -0.09 0.16 -0.10 0.11 -0.21 17 1 -0.15 0.05 -0.15 -0.13 0.04 -0.15 0.08 -0.08 0.14 18 1 0.08 -0.09 0.15 0.07 -0.12 0.16 -0.12 0.10 -0.21 19 1 0.02 -0.09 0.12 0.00 -0.08 0.16 -0.08 0.07 -0.11 20 1 -0.07 0.20 -0.21 0.13 -0.13 -0.01 0.02 -0.20 0.04 21 1 0.06 -0.27 0.05 0.02 0.01 -0.01 0.07 0.06 -0.01 22 1 -0.09 -0.08 -0.10 -0.25 0.01 0.28 -0.25 0.06 0.22 23 1 -0.08 0.08 -0.10 0.25 0.01 -0.28 0.25 0.06 -0.22 24 1 0.06 0.27 0.05 -0.02 0.01 0.01 -0.07 0.06 0.01 25 1 -0.07 -0.20 -0.21 -0.13 -0.13 0.01 -0.02 -0.20 -0.04 26 6 -0.04 -0.08 -0.12 0.05 0.10 0.12 -0.08 -0.07 -0.15 27 6 0.00 0.05 0.02 0.01 -0.02 -0.03 -0.00 0.01 -0.01 28 6 0.01 0.07 0.05 -0.01 -0.06 -0.05 0.03 0.03 0.07 29 6 -0.11 -0.01 -0.07 0.09 0.01 0.08 -0.05 -0.06 -0.09 30 6 -0.01 0.03 0.07 -0.01 -0.03 -0.07 0.04 0.03 0.07 31 6 -0.01 0.02 0.05 0.02 0.02 -0.04 0.00 0.01 -0.01 32 1 0.02 0.10 0.14 -0.03 -0.05 -0.15 0.07 0.08 0.11 33 1 0.06 0.08 0.14 -0.12 -0.09 -0.16 0.10 0.11 0.21 34 1 -0.15 -0.05 -0.15 0.13 0.04 0.15 -0.08 -0.08 -0.14 35 1 0.08 0.09 0.15 -0.07 -0.12 -0.16 0.12 0.10 0.21 36 1 0.02 0.09 0.12 -0.00 -0.08 -0.16 0.08 0.07 0.11 19 20 21 A A A Frequencies -- 545.6437 591.5785 627.0484 Red. masses -- 3.4969 5.8840 4.4149 Frc consts -- 0.6134 1.2132 1.0228 IR Inten -- 11.9252 7.8445 18.2415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.16 -0.06 0.19 0.01 0.19 0.03 0.06 2 6 0.00 0.02 -0.06 0.01 0.13 0.03 -0.11 -0.00 -0.01 3 6 -0.01 -0.01 -0.01 0.14 -0.04 0.17 -0.06 -0.07 -0.04 4 6 0.02 0.01 0.01 0.04 -0.19 -0.02 -0.00 -0.04 0.01 5 6 0.02 -0.01 0.01 -0.04 -0.19 0.02 -0.00 0.04 0.01 6 6 -0.01 0.01 -0.01 -0.14 -0.04 -0.17 -0.06 0.07 -0.04 7 6 0.00 -0.02 -0.06 -0.01 0.13 -0.02 -0.11 0.00 -0.01 8 6 -0.08 -0.04 0.16 0.06 0.19 -0.01 0.19 -0.03 0.06 9 6 -0.12 0.01 -0.13 0.14 0.01 0.01 0.09 0.10 -0.07 10 6 0.00 0.02 -0.02 0.03 -0.11 -0.04 -0.00 -0.03 -0.08 11 6 0.05 0.02 0.08 -0.04 -0.04 -0.05 0.02 -0.09 0.00 12 6 0.02 0.10 -0.10 -0.09 -0.07 0.08 -0.15 -0.04 -0.03 13 6 0.06 -0.06 0.04 -0.06 0.08 0.03 0.00 0.06 0.10 14 6 0.02 -0.04 -0.07 0.02 0.02 0.04 -0.04 0.12 0.02 15 1 0.12 -0.08 0.08 -0.10 -0.05 -0.05 -0.04 -0.02 0.11 16 1 0.08 -0.15 0.23 -0.04 0.14 -0.09 0.21 -0.01 0.17 17 1 0.01 0.11 -0.10 -0.09 -0.10 0.06 -0.11 -0.09 -0.01 18 1 0.13 -0.09 0.23 -0.01 0.12 -0.12 0.16 -0.07 0.15 19 1 0.16 -0.05 0.08 -0.07 -0.08 -0.07 -0.07 -0.09 0.09 20 1 0.10 -0.14 0.29 0.13 0.24 0.00 0.27 -0.05 0.10 21 1 -0.10 0.05 0.09 -0.13 -0.07 -0.18 0.04 0.16 -0.15 22 1 -0.03 -0.00 0.07 0.06 -0.10 0.17 0.12 0.08 -0.03 23 1 -0.03 0.00 0.07 -0.06 -0.10 -0.17 0.12 -0.08 -0.03 24 1 -0.10 -0.05 0.09 0.13 -0.07 0.18 0.04 -0.16 -0.15 25 1 0.10 0.13 0.29 -0.13 0.24 -0.00 0.27 0.05 0.10 26 6 -0.12 -0.01 -0.13 -0.14 0.01 -0.01 0.09 -0.10 -0.07 27 6 0.00 -0.02 -0.02 -0.03 -0.11 0.04 -0.00 0.03 -0.08 28 6 0.05 -0.02 0.08 0.04 -0.04 0.05 0.02 0.09 0.00 29 6 0.02 -0.10 -0.10 0.09 -0.07 -0.08 -0.15 0.04 -0.03 30 6 0.06 0.06 0.04 0.06 0.08 -0.03 0.00 -0.06 0.10 31 6 0.02 0.04 -0.07 -0.02 0.02 -0.04 -0.04 -0.12 0.02 32 1 0.12 0.08 0.08 0.10 -0.05 0.05 -0.04 0.02 0.11 33 1 0.08 0.15 0.23 0.04 0.14 0.09 0.21 0.01 0.17 34 1 0.01 -0.11 -0.10 0.09 -0.10 -0.06 -0.11 0.09 -0.01 35 1 0.13 0.09 0.23 0.01 0.12 0.12 0.16 0.07 0.15 36 1 0.16 0.05 0.08 0.07 -0.08 0.07 -0.07 0.09 0.09 22 23 24 A A A Frequencies -- 632.0408 634.9445 655.4101 Red. masses -- 6.1478 6.3403 5.6967 Frc consts -- 1.4470 1.5060 1.4418 IR Inten -- 0.3087 0.5589 0.9173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.03 0.03 -0.02 -0.02 0.04 0.13 -0.12 2 6 0.05 -0.06 -0.01 -0.00 -0.02 -0.00 -0.13 0.18 -0.04 3 6 -0.00 -0.05 -0.01 -0.05 -0.00 0.00 0.01 0.16 0.03 4 6 -0.03 -0.06 -0.04 0.03 0.02 -0.04 0.11 0.22 0.12 5 6 -0.03 0.06 -0.04 -0.03 0.02 0.04 0.11 -0.22 0.12 6 6 -0.00 0.05 -0.01 0.05 -0.00 -0.00 0.01 -0.16 0.03 7 6 0.05 0.06 -0.01 0.00 -0.02 0.00 -0.13 -0.18 -0.04 8 6 -0.02 0.06 0.03 -0.03 -0.02 0.02 0.04 -0.13 -0.12 9 6 0.05 -0.07 -0.05 -0.01 -0.09 -0.05 -0.02 -0.02 -0.01 10 6 -0.07 -0.20 -0.05 -0.10 -0.17 -0.04 -0.06 -0.02 0.00 11 6 -0.19 0.03 0.11 -0.20 0.05 0.15 -0.08 0.01 0.07 12 6 -0.03 0.06 0.08 -0.00 0.10 0.04 0.00 0.04 -0.01 13 6 0.07 0.21 0.05 0.10 0.19 0.05 0.06 0.06 0.02 14 6 0.18 -0.03 -0.10 0.18 -0.04 -0.14 0.04 0.02 -0.04 15 1 0.10 -0.13 -0.14 0.15 -0.11 -0.14 0.06 0.02 -0.02 16 1 -0.05 0.22 0.07 -0.03 0.17 0.14 0.05 0.04 0.07 17 1 0.05 -0.14 -0.09 0.09 -0.12 -0.13 0.04 -0.05 -0.08 18 1 -0.13 0.16 0.09 -0.15 0.11 0.18 -0.07 -0.02 0.10 19 1 0.02 -0.18 -0.12 0.04 -0.16 -0.11 -0.04 -0.02 -0.00 20 1 0.01 0.09 0.03 -0.03 -0.01 0.01 -0.04 -0.14 -0.15 21 1 -0.08 -0.03 0.08 0.06 0.00 -0.01 0.18 0.09 -0.15 22 1 -0.05 0.09 0.06 -0.08 0.01 0.05 0.11 -0.32 -0.15 23 1 -0.05 -0.09 0.06 0.08 0.01 -0.05 0.11 0.32 -0.15 24 1 -0.08 0.03 0.08 -0.06 0.00 0.01 0.18 -0.09 -0.15 25 1 0.01 -0.09 0.03 0.03 -0.01 -0.01 -0.04 0.14 -0.15 26 6 0.05 0.07 -0.05 0.01 -0.09 0.05 -0.02 0.02 -0.01 27 6 -0.07 0.20 -0.05 0.10 -0.17 0.04 -0.06 0.02 0.00 28 6 -0.19 -0.03 0.11 0.20 0.05 -0.15 -0.08 -0.01 0.07 29 6 -0.03 -0.06 0.08 0.00 0.10 -0.04 0.00 -0.04 -0.01 30 6 0.07 -0.21 0.05 -0.10 0.19 -0.05 0.06 -0.06 0.02 31 6 0.18 0.03 -0.10 -0.18 -0.04 0.14 0.04 -0.02 -0.04 32 1 0.10 0.13 -0.14 -0.15 -0.11 0.14 0.06 -0.02 -0.02 33 1 -0.05 -0.22 0.07 0.03 0.17 -0.14 0.05 -0.04 0.07 34 1 0.05 0.14 -0.09 -0.09 -0.12 0.13 0.04 0.05 -0.08 35 1 -0.13 -0.16 0.09 0.15 0.11 -0.18 -0.07 0.02 0.10 36 1 0.02 0.18 -0.12 -0.04 -0.16 0.11 -0.04 0.02 -0.00 25 26 27 A A A Frequencies -- 661.8387 714.5547 714.7556 Red. masses -- 5.0226 2.0972 1.8453 Frc consts -- 1.2962 0.6309 0.5554 IR Inten -- 0.0009 8.2464 35.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.06 0.01 0.01 0.02 -0.00 0.00 0.01 2 6 0.04 0.07 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 3 6 -0.00 0.01 0.19 0.01 0.00 -0.00 -0.00 0.01 -0.00 4 6 0.12 -0.07 -0.11 -0.00 -0.00 0.01 0.01 0.01 0.01 5 6 -0.12 -0.07 0.11 0.00 -0.00 -0.01 0.01 -0.01 0.01 6 6 0.00 0.01 -0.19 -0.01 0.00 0.00 -0.00 -0.01 -0.00 7 6 -0.04 0.07 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 8 6 -0.14 0.07 0.06 -0.01 0.01 -0.02 -0.00 -0.00 0.01 9 6 -0.11 -0.07 0.02 -0.05 0.03 -0.07 -0.03 0.04 -0.07 10 6 -0.03 0.07 0.03 0.02 -0.02 0.06 0.03 -0.03 0.04 11 6 0.02 0.06 0.04 -0.06 0.06 -0.08 -0.04 0.04 -0.09 12 6 0.10 0.07 -0.04 0.04 -0.02 0.05 0.02 -0.03 0.04 13 6 0.00 -0.13 -0.05 -0.05 0.04 -0.10 -0.05 0.05 -0.08 14 6 -0.02 -0.10 -0.06 0.03 -0.04 0.05 0.02 -0.02 0.05 15 1 0.04 -0.01 -0.06 0.18 -0.16 0.29 0.16 -0.15 0.29 16 1 -0.12 -0.15 0.03 0.03 -0.06 0.08 0.07 -0.05 0.10 17 1 0.07 0.13 -0.01 0.19 -0.16 0.31 0.17 -0.17 0.32 18 1 -0.04 -0.05 0.04 0.02 -0.05 0.08 0.07 -0.05 0.10 19 1 0.08 0.08 -0.03 0.17 -0.14 0.29 0.16 -0.15 0.28 20 1 -0.23 0.15 -0.01 0.00 0.01 -0.01 0.02 0.01 0.02 21 1 0.05 0.01 -0.24 -0.01 -0.00 0.01 -0.01 0.01 0.00 22 1 -0.13 -0.02 0.28 0.01 -0.00 -0.01 -0.01 -0.02 0.01 23 1 0.13 -0.01 -0.28 -0.01 -0.00 0.01 -0.01 0.02 0.01 24 1 -0.05 0.01 0.24 0.01 -0.00 -0.01 -0.01 -0.01 0.00 25 1 0.23 0.15 0.01 -0.00 0.01 0.01 0.02 -0.01 0.02 26 6 0.11 -0.07 -0.02 0.05 0.03 0.07 -0.03 -0.04 -0.07 27 6 0.03 0.07 -0.03 -0.02 -0.02 -0.06 0.03 0.03 0.04 28 6 -0.02 0.06 -0.04 0.06 0.06 0.08 -0.04 -0.04 -0.09 29 6 -0.10 0.07 0.04 -0.04 -0.02 -0.05 0.02 0.03 0.04 30 6 -0.00 -0.13 0.05 0.05 0.04 0.10 -0.05 -0.05 -0.08 31 6 0.02 -0.10 0.06 -0.03 -0.04 -0.05 0.02 0.02 0.05 32 1 -0.04 -0.01 0.06 -0.18 -0.16 -0.29 0.16 0.15 0.29 33 1 0.12 -0.15 -0.03 -0.03 -0.06 -0.08 0.07 0.05 0.10 34 1 -0.07 0.13 0.01 -0.19 -0.16 -0.31 0.17 0.17 0.32 35 1 0.04 -0.05 -0.04 -0.02 -0.05 -0.08 0.07 0.05 0.10 36 1 -0.08 0.08 0.03 -0.17 -0.14 -0.29 0.16 0.15 0.28 28 29 30 A A A Frequencies -- 742.8972 753.5534 755.2437 Red. masses -- 3.6900 2.0793 1.6168 Frc consts -- 1.1999 0.6957 0.5433 IR Inten -- 2.7761 6.1363 18.5411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.07 0.06 0.05 0.07 -0.04 -0.03 0.02 2 6 -0.11 0.05 0.16 0.02 -0.03 -0.05 -0.04 0.02 0.00 3 6 0.16 0.04 -0.01 -0.08 -0.03 -0.03 0.02 0.03 -0.04 4 6 -0.07 -0.02 0.10 0.01 0.00 -0.03 0.06 0.06 -0.02 5 6 0.07 -0.02 -0.10 -0.01 0.00 0.03 0.06 -0.06 -0.02 6 6 -0.16 0.04 0.01 0.08 -0.03 0.03 0.02 -0.03 -0.04 7 6 0.11 0.05 -0.16 -0.02 -0.03 0.05 -0.04 -0.02 0.00 8 6 0.03 -0.01 -0.07 -0.06 0.05 -0.07 -0.04 0.03 0.02 9 6 -0.06 -0.01 -0.02 -0.04 0.05 -0.08 0.01 0.03 -0.03 10 6 -0.03 0.02 0.07 0.03 -0.03 0.05 0.04 -0.03 -0.01 11 6 -0.05 0.03 0.06 0.00 -0.00 -0.01 0.04 -0.02 -0.03 12 6 0.08 0.02 0.02 0.03 -0.04 0.06 -0.02 -0.03 0.03 13 6 0.01 -0.06 -0.03 -0.00 0.00 0.00 -0.00 0.03 0.02 14 6 0.02 -0.07 -0.01 0.03 -0.02 0.05 0.01 0.02 0.03 15 1 -0.03 0.04 -0.13 -0.06 0.05 -0.10 -0.04 0.03 -0.03 16 1 -0.19 0.03 -0.18 -0.16 0.16 -0.29 -0.01 0.09 -0.11 17 1 -0.04 0.12 -0.20 -0.15 0.14 -0.25 -0.09 0.04 -0.08 18 1 -0.22 0.05 -0.15 -0.16 0.16 -0.30 0.01 0.08 -0.12 19 1 -0.05 0.08 -0.08 -0.06 0.05 -0.09 -0.02 -0.00 -0.05 20 1 0.08 -0.17 0.02 -0.02 0.11 -0.08 -0.02 0.07 0.02 21 1 -0.26 0.06 0.12 0.11 -0.06 -0.01 -0.25 0.03 0.26 22 1 0.15 0.03 -0.05 -0.05 -0.03 -0.02 -0.35 -0.08 0.38 23 1 -0.15 0.03 0.05 0.05 -0.03 0.01 -0.35 0.08 0.38 24 1 0.26 0.06 -0.12 -0.11 -0.06 0.01 -0.25 -0.03 0.26 25 1 -0.08 -0.17 -0.02 0.02 0.11 0.08 -0.02 -0.07 0.02 26 6 0.06 -0.01 0.02 0.04 0.05 0.08 0.01 -0.03 -0.03 27 6 0.03 0.02 -0.07 -0.03 -0.03 -0.05 0.03 0.02 -0.01 28 6 0.05 0.03 -0.06 -0.00 -0.00 0.01 0.04 0.02 -0.03 29 6 -0.08 0.02 -0.02 -0.03 -0.04 -0.06 -0.02 0.03 0.03 30 6 -0.01 -0.06 0.03 0.00 0.00 -0.00 -0.00 -0.03 0.02 31 6 -0.02 -0.07 0.01 -0.03 -0.02 -0.05 0.01 -0.02 0.03 32 1 0.03 0.04 0.13 0.06 0.05 0.10 -0.04 -0.03 -0.03 33 1 0.19 0.03 0.18 0.16 0.16 0.29 -0.01 -0.09 -0.11 34 1 0.04 0.12 0.20 0.15 0.14 0.25 -0.09 -0.04 -0.08 35 1 0.22 0.05 0.15 0.16 0.16 0.30 0.01 -0.08 -0.12 36 1 0.05 0.08 0.08 0.06 0.05 0.09 -0.02 0.00 -0.05 31 32 33 A A A Frequencies -- 774.8932 815.6591 848.0367 Red. masses -- 1.6963 3.1315 3.4049 Frc consts -- 0.6001 1.2275 1.4427 IR Inten -- 44.1842 4.0512 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.17 0.07 -0.04 0.12 0.17 0.09 2 6 -0.01 -0.00 0.03 -0.04 0.01 0.05 -0.11 -0.01 0.06 3 6 0.03 -0.01 -0.02 0.01 -0.03 -0.01 -0.10 -0.07 -0.10 4 6 0.02 -0.02 -0.04 0.01 -0.06 -0.05 -0.05 -0.03 0.02 5 6 0.02 0.02 -0.04 0.01 0.06 -0.05 0.05 -0.03 -0.02 6 6 0.03 0.01 -0.02 0.01 0.03 -0.01 0.10 -0.07 0.10 7 6 -0.01 0.00 0.03 -0.04 -0.01 0.05 0.11 -0.01 -0.06 8 6 0.03 -0.01 -0.04 0.17 -0.07 -0.04 -0.12 0.17 -0.09 9 6 0.04 -0.05 0.09 -0.05 0.04 -0.09 0.04 -0.04 0.08 10 6 -0.04 0.03 -0.02 -0.05 0.04 0.08 -0.00 -0.00 -0.01 11 6 -0.02 0.01 0.02 -0.08 0.03 0.07 -0.00 0.01 -0.01 12 6 -0.01 0.04 -0.06 0.08 -0.00 0.03 -0.03 0.03 -0.04 13 6 0.00 -0.02 -0.01 -0.00 -0.07 -0.03 -0.01 -0.02 -0.01 14 6 -0.02 0.01 -0.05 0.00 -0.05 0.00 0.01 -0.03 -0.01 15 1 0.03 -0.02 0.04 0.04 -0.03 0.03 -0.09 0.05 -0.17 16 1 0.12 -0.15 0.24 -0.17 0.01 -0.16 0.01 -0.08 0.10 17 1 0.15 -0.12 0.22 -0.06 0.11 -0.25 0.13 -0.10 0.26 18 1 0.09 -0.14 0.25 -0.25 0.01 -0.12 0.11 -0.08 0.17 19 1 0.01 -0.00 0.04 -0.02 0.03 0.09 -0.02 0.02 -0.07 20 1 -0.05 0.04 -0.10 0.21 -0.04 -0.04 -0.13 0.16 -0.09 21 1 -0.13 -0.02 0.16 -0.06 0.01 0.07 -0.06 -0.15 0.29 22 1 -0.24 0.02 0.27 -0.21 0.09 0.27 -0.12 -0.09 0.03 23 1 -0.24 -0.02 0.27 -0.21 -0.09 0.27 0.13 -0.09 -0.03 24 1 -0.13 0.02 0.16 -0.06 -0.01 0.07 0.06 -0.15 -0.29 25 1 -0.05 -0.04 -0.10 0.21 0.04 -0.04 0.13 0.16 0.09 26 6 0.04 0.05 0.09 -0.05 -0.04 -0.09 -0.04 -0.04 -0.08 27 6 -0.04 -0.03 -0.02 -0.05 -0.04 0.08 0.00 -0.00 0.01 28 6 -0.02 -0.01 0.02 -0.08 -0.03 0.07 0.00 0.01 0.01 29 6 -0.01 -0.04 -0.06 0.08 0.00 0.03 0.03 0.03 0.04 30 6 0.00 0.02 -0.01 -0.00 0.07 -0.03 0.01 -0.02 0.01 31 6 -0.02 -0.01 -0.05 0.00 0.05 0.00 -0.01 -0.03 0.01 32 1 0.03 0.02 0.04 0.04 0.03 0.03 0.09 0.05 0.17 33 1 0.12 0.15 0.24 -0.17 -0.01 -0.16 -0.01 -0.08 -0.10 34 1 0.15 0.12 0.22 -0.06 -0.11 -0.25 -0.13 -0.10 -0.26 35 1 0.09 0.14 0.25 -0.25 -0.01 -0.12 -0.11 -0.08 -0.17 36 1 0.01 0.00 0.04 -0.02 -0.03 0.09 0.02 0.02 0.07 34 35 36 A A A Frequencies -- 861.6109 862.8408 881.9804 Red. masses -- 1.2494 1.2601 1.5499 Frc consts -- 0.5465 0.5527 0.7104 IR Inten -- 0.1900 0.0668 1.1117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.02 -0.07 2 6 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.02 3 6 0.00 -0.00 0.00 0.00 0.01 0.01 -0.04 0.01 0.06 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.00 0.04 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.00 -0.04 6 6 0.00 0.00 0.00 -0.00 0.01 -0.01 0.04 0.01 -0.06 7 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.02 8 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.05 -0.02 0.07 9 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.01 -0.01 10 6 0.02 -0.02 0.04 -0.02 0.02 -0.04 0.02 -0.02 -0.03 11 6 0.03 -0.02 0.04 -0.02 0.02 -0.04 0.04 -0.02 -0.02 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 13 6 -0.02 0.02 -0.04 0.03 -0.02 0.04 0.00 0.03 0.01 14 6 -0.02 0.03 -0.04 0.02 -0.02 0.04 -0.00 0.02 -0.01 15 1 0.17 -0.15 0.29 -0.16 0.15 -0.27 0.06 -0.05 0.11 16 1 0.16 -0.14 0.26 -0.15 0.16 -0.28 0.02 0.04 -0.02 17 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.09 0.07 -0.11 18 1 -0.15 0.15 -0.28 0.16 -0.14 0.27 0.03 0.06 -0.08 19 1 -0.15 0.14 -0.27 0.16 -0.15 0.28 0.06 -0.05 0.04 20 1 -0.01 -0.00 -0.00 -0.01 -0.02 0.01 -0.13 -0.02 0.03 21 1 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.37 0.01 0.39 22 1 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.21 0.01 0.24 23 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.21 0.01 -0.24 24 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.37 0.01 -0.39 25 1 -0.01 0.00 -0.00 0.01 -0.02 -0.01 0.13 -0.02 -0.03 26 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 0.01 27 6 0.02 0.02 0.04 0.02 0.02 0.04 -0.02 -0.02 0.03 28 6 0.03 0.02 0.04 0.02 0.02 0.04 -0.04 -0.02 0.02 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 30 6 -0.02 -0.02 -0.04 -0.02 -0.02 -0.04 -0.00 0.03 -0.01 31 6 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 0.00 0.02 0.01 32 1 0.17 0.15 0.29 0.16 0.15 0.27 -0.06 -0.05 -0.11 33 1 0.16 0.14 0.26 0.15 0.16 0.28 -0.02 0.04 0.02 34 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.09 0.07 0.11 35 1 -0.15 -0.15 -0.28 -0.16 -0.14 -0.26 -0.03 0.06 0.08 36 1 -0.15 -0.14 -0.27 -0.16 -0.15 -0.28 -0.06 -0.05 -0.04 37 38 39 A A A Frequencies -- 905.6513 912.9833 919.2548 Red. masses -- 2.9950 2.0784 3.0913 Frc consts -- 1.4473 1.0207 1.5391 IR Inten -- 0.0350 1.0737 1.5486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.05 -0.02 -0.01 0.07 -0.12 -0.08 0.16 -0.06 2 6 0.04 0.01 -0.08 -0.08 0.02 0.04 -0.00 0.05 0.03 3 6 -0.10 -0.03 0.01 -0.01 -0.03 -0.09 0.06 -0.01 0.10 4 6 -0.03 -0.01 0.01 0.00 -0.02 -0.03 -0.03 -0.11 -0.07 5 6 0.03 -0.01 -0.01 -0.00 -0.02 0.03 -0.03 0.11 -0.07 6 6 0.10 -0.03 -0.01 0.01 -0.03 0.09 0.06 0.01 0.10 7 6 -0.04 0.01 0.08 0.08 0.02 -0.04 -0.00 -0.05 0.03 8 6 0.19 0.05 0.02 0.01 0.07 0.12 -0.08 -0.16 -0.06 9 6 0.05 0.02 -0.01 0.00 0.00 0.01 -0.04 -0.04 0.02 10 6 -0.04 0.05 0.04 -0.02 0.01 -0.05 0.01 -0.01 -0.05 11 6 -0.08 0.03 0.06 0.01 0.00 -0.00 0.05 -0.02 -0.05 12 6 0.03 0.01 -0.01 0.03 -0.02 0.05 0.00 -0.03 0.03 13 6 -0.02 -0.09 -0.03 -0.01 -0.02 0.00 0.03 0.08 0.03 14 6 -0.01 -0.03 -0.02 -0.02 0.01 -0.05 -0.02 0.05 -0.00 15 1 0.01 -0.04 0.01 0.15 -0.14 0.23 0.09 -0.04 0.18 16 1 -0.10 -0.08 -0.02 -0.06 0.00 -0.04 0.07 0.11 -0.05 17 1 0.01 0.02 -0.06 -0.17 0.18 -0.26 -0.11 0.07 -0.20 18 1 -0.15 -0.07 0.05 0.01 0.03 -0.02 0.10 0.01 -0.01 19 1 -0.03 0.02 0.10 0.14 -0.13 0.22 0.12 -0.11 0.13 20 1 0.35 0.18 0.05 -0.04 0.05 0.10 -0.11 -0.34 0.00 21 1 -0.17 -0.09 0.30 0.23 -0.08 -0.14 0.20 -0.12 -0.06 22 1 -0.19 -0.05 0.15 0.10 -0.05 -0.17 -0.15 0.13 0.12 23 1 0.19 -0.05 -0.15 -0.10 -0.05 0.17 -0.16 -0.13 0.12 24 1 0.17 -0.09 -0.30 -0.23 -0.08 0.14 0.20 0.12 -0.06 25 1 -0.35 0.18 -0.05 0.04 0.05 -0.10 -0.11 0.34 0.00 26 6 -0.05 0.02 0.01 -0.00 0.00 -0.01 -0.04 0.04 0.02 27 6 0.04 0.05 -0.04 0.02 0.01 0.05 0.01 0.01 -0.05 28 6 0.08 0.03 -0.06 -0.01 0.00 0.00 0.05 0.02 -0.05 29 6 -0.03 0.01 0.01 -0.03 -0.02 -0.05 0.00 0.03 0.03 30 6 0.02 -0.09 0.03 0.01 -0.02 -0.00 0.03 -0.08 0.03 31 6 0.01 -0.03 0.02 0.02 0.01 0.05 -0.02 -0.05 -0.00 32 1 -0.01 -0.04 -0.01 -0.15 -0.14 -0.23 0.09 0.04 0.18 33 1 0.10 -0.08 0.02 0.06 0.00 0.04 0.07 -0.11 -0.05 34 1 -0.01 0.02 0.06 0.17 0.18 0.26 -0.11 -0.07 -0.20 35 1 0.15 -0.07 -0.05 -0.01 0.03 0.02 0.10 -0.01 -0.01 36 1 0.03 0.02 -0.10 -0.14 -0.13 -0.22 0.12 0.11 0.13 40 41 42 A A A Frequencies -- 928.7503 945.6454 953.0397 Red. masses -- 1.4877 1.5397 2.5521 Frc consts -- 0.7561 0.8112 1.3657 IR Inten -- 0.7925 0.7222 1.8678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.00 0.00 0.05 -0.02 0.04 -0.01 0.19 2 6 -0.00 0.01 0.00 -0.03 0.02 0.03 0.05 -0.02 -0.03 3 6 -0.00 -0.00 0.04 0.09 -0.00 -0.06 0.02 0.01 0.03 4 6 0.01 -0.03 -0.03 -0.06 -0.03 0.04 0.00 0.01 0.01 5 6 0.01 0.03 -0.03 -0.06 0.03 0.04 -0.00 0.01 -0.01 6 6 -0.00 0.00 0.04 0.09 0.00 -0.06 -0.02 0.01 -0.03 7 6 -0.00 -0.01 0.00 -0.03 -0.02 0.03 -0.05 -0.02 0.03 8 6 -0.01 -0.04 -0.00 0.00 -0.05 -0.02 -0.04 -0.01 -0.19 9 6 -0.03 0.02 -0.04 -0.01 0.00 -0.02 0.06 -0.05 0.08 10 6 0.03 -0.03 0.05 0.01 -0.00 0.01 -0.03 0.04 -0.04 11 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 12 6 -0.03 0.03 -0.05 -0.01 0.00 -0.01 0.03 -0.03 0.05 13 6 0.00 0.02 -0.00 0.01 0.02 0.00 0.01 0.01 -0.00 14 6 0.03 -0.02 0.06 0.00 0.00 0.02 -0.04 0.04 -0.05 15 1 -0.17 0.16 -0.28 -0.04 0.04 -0.05 0.15 -0.15 0.28 16 1 0.03 0.01 0.02 0.02 0.02 -0.00 0.05 -0.01 0.03 17 1 0.18 -0.18 0.31 0.04 -0.05 0.05 -0.16 0.13 -0.33 18 1 -0.01 0.02 -0.03 -0.01 0.01 -0.03 0.03 -0.08 0.12 19 1 -0.15 0.14 -0.28 -0.02 0.03 -0.05 0.12 -0.10 0.25 20 1 0.05 -0.11 0.05 0.01 -0.04 -0.02 -0.00 -0.01 -0.18 21 1 0.12 -0.02 -0.10 -0.35 -0.03 0.43 -0.05 0.04 0.01 22 1 -0.10 0.03 0.10 0.24 0.04 -0.28 -0.02 0.02 0.05 23 1 -0.10 -0.03 0.10 0.24 -0.04 -0.28 0.02 0.02 -0.05 24 1 0.12 0.02 -0.10 -0.35 0.03 0.43 0.05 0.04 -0.01 25 1 0.05 0.11 0.05 0.01 0.04 -0.02 0.00 -0.01 0.18 26 6 -0.03 -0.02 -0.04 -0.01 -0.00 -0.02 -0.06 -0.05 -0.08 27 6 0.03 0.03 0.05 0.01 0.00 0.01 0.03 0.04 0.04 28 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 29 6 -0.03 -0.03 -0.05 -0.01 -0.00 -0.01 -0.03 -0.03 -0.05 30 6 0.00 -0.02 -0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 31 6 0.03 0.02 0.06 0.00 -0.00 0.02 0.04 0.04 0.05 32 1 -0.17 -0.16 -0.28 -0.04 -0.04 -0.05 -0.15 -0.15 -0.28 33 1 0.03 -0.01 0.02 0.02 -0.02 -0.00 -0.05 -0.01 -0.03 34 1 0.18 0.18 0.31 0.04 0.05 0.05 0.16 0.13 0.33 35 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.03 -0.03 -0.08 -0.12 36 1 -0.15 -0.14 -0.28 -0.02 -0.03 -0.05 -0.12 -0.10 -0.25 43 44 45 A A A Frequencies -- 968.4128 968.7415 984.2419 Red. masses -- 1.3481 1.3494 1.2472 Frc consts -- 0.7449 0.7461 0.7119 IR Inten -- 0.1174 0.0310 0.0759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.00 -0.04 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.00 0.07 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.00 -0.07 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.00 0.04 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 9 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.03 0.03 -0.05 -0.03 0.03 -0.05 -0.00 -0.00 -0.00 11 6 0.03 -0.02 0.05 0.03 -0.02 0.05 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 13 6 -0.03 0.03 -0.05 -0.03 0.03 -0.05 -0.00 0.00 -0.00 14 6 0.03 -0.02 0.05 0.03 -0.02 0.05 0.00 -0.00 0.00 15 1 -0.15 0.14 -0.26 -0.15 0.14 -0.26 -0.01 0.01 -0.01 16 1 0.17 -0.16 0.29 0.17 -0.16 0.29 0.01 -0.01 0.01 17 1 -0.02 0.02 -0.04 -0.02 0.02 -0.04 -0.00 0.00 -0.01 18 1 -0.14 0.13 -0.25 -0.15 0.13 -0.26 0.00 0.00 -0.00 19 1 0.16 -0.15 0.28 0.16 -0.15 0.29 0.00 -0.00 0.01 20 1 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 21 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.26 0.01 -0.28 22 1 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.00 0.44 23 1 -0.01 -0.00 0.00 -0.01 0.00 0.02 0.39 -0.00 -0.44 24 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.26 0.01 0.28 25 1 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.03 -0.03 -0.05 0.03 0.03 0.05 0.00 -0.00 0.00 28 6 0.03 0.02 0.05 -0.02 -0.02 -0.05 -0.00 -0.00 0.00 29 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 30 6 -0.03 -0.03 -0.05 0.03 0.03 0.05 0.00 0.00 0.00 31 6 0.03 0.02 0.05 -0.03 -0.02 -0.05 -0.00 -0.00 -0.00 32 1 -0.15 -0.14 -0.26 0.15 0.14 0.26 0.01 0.01 0.01 33 1 0.17 0.16 0.30 -0.17 -0.16 -0.29 -0.01 -0.01 -0.01 34 1 -0.02 -0.02 -0.04 0.02 0.02 0.04 0.00 0.00 0.01 35 1 -0.15 -0.14 -0.26 0.15 0.13 0.25 -0.00 0.00 0.00 36 1 0.16 0.15 0.29 -0.16 -0.15 -0.28 -0.00 -0.00 -0.01 46 47 48 A A A Frequencies -- 994.9941 995.7338 1017.9560 Red. masses -- 1.2461 1.2595 6.2414 Frc consts -- 0.7269 0.7357 3.8105 IR Inten -- 0.0715 0.0003 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.01 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.01 0.01 9 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 10 6 0.01 -0.01 0.03 0.02 -0.02 0.03 0.03 0.26 0.12 11 6 -0.03 0.02 -0.04 -0.02 0.02 -0.05 0.03 -0.03 -0.03 12 6 0.02 -0.03 0.05 0.02 -0.02 0.04 -0.22 -0.14 0.05 13 6 -0.02 0.02 -0.04 -0.02 0.02 -0.04 -0.00 0.05 0.03 14 6 0.01 -0.01 0.02 0.01 -0.01 0.02 0.19 -0.12 -0.18 15 1 -0.09 0.08 -0.15 -0.09 0.09 -0.17 0.17 -0.16 -0.19 16 1 0.15 -0.14 0.26 0.15 -0.14 0.27 -0.04 0.04 0.03 17 1 -0.17 0.15 -0.29 -0.16 0.16 -0.28 -0.23 -0.15 0.06 18 1 0.17 -0.16 0.30 0.17 -0.15 0.29 0.00 -0.05 -0.04 19 1 -0.11 0.10 -0.19 -0.11 0.10 -0.20 -0.01 0.26 0.16 20 1 0.02 -0.01 0.01 0.01 -0.00 0.02 0.02 0.02 0.01 21 1 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.03 -0.01 22 1 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.01 23 1 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.01 0.01 24 1 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.03 0.01 25 1 0.02 0.01 0.01 -0.01 -0.00 -0.02 -0.02 0.02 -0.01 26 6 0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 -0.01 -0.00 27 6 0.01 0.01 0.03 -0.02 -0.01 -0.03 -0.03 0.25 -0.12 28 6 -0.03 -0.02 -0.04 0.02 0.02 0.05 -0.03 -0.03 0.03 29 6 0.02 0.03 0.05 -0.02 -0.02 -0.04 0.22 -0.14 -0.05 30 6 -0.02 -0.02 -0.04 0.02 0.02 0.04 0.00 0.05 -0.03 31 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.19 -0.12 0.17 32 1 -0.09 -0.08 -0.15 0.09 0.09 0.16 -0.17 -0.15 0.19 33 1 0.15 0.14 0.27 -0.15 -0.14 -0.26 0.03 0.03 -0.03 34 1 -0.17 -0.16 -0.30 0.16 0.16 0.28 0.22 -0.14 -0.06 35 1 0.17 0.16 0.30 -0.17 -0.15 -0.29 -0.00 -0.04 0.04 36 1 -0.11 -0.10 -0.19 0.11 0.10 0.20 0.01 0.25 -0.16 49 50 51 A A A Frequencies -- 1018.0923 1031.9097 1058.9376 Red. masses -- 6.2322 2.1581 2.2710 Frc consts -- 3.8060 1.3540 1.5004 IR Inten -- 0.5406 2.2633 5.3042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.00 2 6 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 3 6 -0.01 -0.00 -0.00 -0.06 0.10 -0.05 0.02 0.00 0.02 4 6 0.00 0.01 0.00 -0.09 -0.14 -0.08 -0.01 -0.01 -0.01 5 6 0.00 -0.01 0.00 0.09 -0.14 0.08 -0.01 0.01 -0.01 6 6 -0.01 0.00 -0.01 0.06 0.10 0.05 0.02 -0.00 0.02 7 6 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.02 -0.01 8 6 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.00 9 6 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 10 6 -0.02 -0.26 -0.12 0.00 0.01 0.00 0.05 -0.01 -0.03 11 6 -0.03 0.03 0.03 0.00 -0.00 -0.00 -0.06 0.09 0.08 12 6 0.22 0.14 -0.05 -0.00 -0.00 -0.00 -0.09 -0.06 0.02 13 6 -0.00 -0.05 -0.03 0.00 0.01 0.00 0.03 -0.11 -0.07 14 6 -0.19 0.12 0.17 0.00 -0.00 -0.00 0.02 0.05 0.01 15 1 -0.17 0.16 0.18 -0.00 -0.01 -0.00 0.16 0.25 0.04 16 1 0.04 -0.04 -0.03 0.00 0.01 0.00 0.27 -0.09 -0.21 17 1 0.22 0.15 -0.06 -0.00 -0.01 -0.00 -0.10 -0.06 0.03 18 1 0.00 0.05 0.04 0.00 -0.01 -0.00 0.09 0.32 0.12 19 1 0.01 -0.25 -0.17 0.00 0.01 -0.00 0.26 0.01 -0.14 20 1 -0.03 -0.02 -0.01 0.00 -0.03 0.00 -0.02 -0.02 0.01 21 1 -0.00 0.00 -0.01 0.06 0.59 0.08 0.02 0.01 0.01 22 1 0.00 -0.01 0.00 0.22 -0.07 0.18 -0.03 -0.00 -0.02 23 1 0.00 0.01 0.00 -0.22 -0.07 -0.18 -0.03 0.00 -0.02 24 1 -0.00 -0.00 -0.01 -0.06 0.59 -0.08 0.02 -0.01 0.01 25 1 -0.03 0.02 -0.01 -0.00 -0.03 -0.00 -0.02 0.02 0.01 26 6 0.02 -0.01 -0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 27 6 -0.02 0.26 -0.12 -0.00 0.01 -0.00 0.05 0.01 -0.03 28 6 -0.03 -0.03 0.03 -0.00 -0.00 0.00 -0.06 -0.09 0.08 29 6 0.22 -0.14 -0.05 0.00 -0.00 0.00 -0.09 0.06 0.02 30 6 -0.00 0.05 -0.03 -0.00 0.01 -0.00 0.03 0.11 -0.08 31 6 -0.19 -0.12 0.18 -0.00 -0.00 0.00 0.02 -0.05 0.01 32 1 -0.17 -0.17 0.18 0.00 -0.01 0.00 0.16 -0.25 0.04 33 1 0.04 0.04 -0.03 -0.00 0.01 -0.00 0.27 0.09 -0.21 34 1 0.22 -0.15 -0.06 0.00 -0.01 0.00 -0.10 0.06 0.03 35 1 0.00 -0.05 0.04 -0.00 -0.01 0.00 0.09 -0.33 0.12 36 1 0.01 0.25 -0.17 -0.00 0.01 0.00 0.26 -0.01 -0.14 52 53 54 A A A Frequencies -- 1059.4747 1102.6869 1112.2835 Red. masses -- 2.2054 2.3859 1.5998 Frc consts -- 1.4586 1.7092 1.1662 IR Inten -- 2.8472 1.1658 3.3041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.02 -0.06 0.03 -0.01 -0.00 0.02 2 6 -0.00 0.01 -0.01 -0.06 0.08 -0.07 0.02 -0.01 -0.01 3 6 -0.00 -0.01 -0.00 0.10 -0.01 0.10 0.00 0.00 0.01 4 6 0.00 -0.00 0.00 -0.05 -0.03 -0.04 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.05 0.03 -0.04 -0.00 0.00 -0.00 6 6 0.00 -0.01 0.00 0.10 0.01 0.10 -0.00 0.00 -0.01 7 6 0.00 0.01 0.01 -0.06 -0.08 -0.07 -0.02 -0.01 0.01 8 6 0.02 0.01 -0.00 0.02 0.06 0.03 0.01 -0.00 -0.02 9 6 -0.01 -0.01 0.00 0.03 0.05 0.01 0.00 0.04 0.02 10 6 -0.05 0.01 0.03 -0.04 -0.04 0.00 -0.05 -0.06 -0.00 11 6 0.06 -0.09 -0.08 0.02 -0.01 -0.02 0.04 -0.01 -0.03 12 6 0.09 0.06 -0.02 0.00 0.04 0.02 -0.02 0.05 0.04 13 6 -0.03 0.11 0.07 -0.03 -0.05 -0.01 -0.02 -0.06 -0.02 14 6 -0.02 -0.05 -0.02 0.05 0.00 -0.03 0.07 0.01 -0.04 15 1 -0.16 -0.25 -0.04 0.12 0.10 -0.02 0.22 0.22 -0.01 16 1 -0.27 0.09 0.20 -0.20 -0.07 0.08 -0.20 -0.08 0.07 17 1 0.10 0.06 -0.03 -0.08 0.22 0.16 -0.13 0.30 0.23 18 1 -0.10 -0.33 -0.11 0.06 0.03 -0.01 0.13 0.12 -0.01 19 1 -0.26 -0.01 0.15 -0.27 -0.06 0.11 -0.32 -0.09 0.14 20 1 0.06 0.02 0.01 -0.07 0.14 -0.04 0.00 -0.09 0.01 21 1 0.00 -0.04 0.01 0.12 0.21 0.09 -0.01 0.04 0.00 22 1 -0.00 -0.00 -0.01 -0.22 -0.09 -0.19 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.01 -0.22 0.09 -0.19 0.00 0.00 0.00 24 1 -0.00 -0.04 -0.01 0.12 -0.21 0.09 0.01 0.04 -0.00 25 1 -0.06 0.02 -0.01 -0.07 -0.14 -0.04 -0.00 -0.09 -0.01 26 6 0.01 -0.01 -0.00 0.03 -0.05 0.01 -0.00 0.04 -0.02 27 6 0.05 0.01 -0.03 -0.04 0.04 0.00 0.05 -0.06 0.00 28 6 -0.05 -0.09 0.08 0.02 0.01 -0.02 -0.04 -0.01 0.03 29 6 -0.09 0.05 0.02 0.00 -0.04 0.02 0.02 0.05 -0.04 30 6 0.03 0.11 -0.07 -0.03 0.05 -0.01 0.02 -0.06 0.02 31 6 0.02 -0.05 0.02 0.05 -0.00 -0.03 -0.07 0.01 0.04 32 1 0.16 -0.25 0.04 0.12 -0.10 -0.02 -0.22 0.22 0.01 33 1 0.27 0.09 -0.20 -0.20 0.07 0.08 0.20 -0.08 -0.07 34 1 -0.10 0.06 0.03 -0.08 -0.22 0.16 0.13 0.30 -0.23 35 1 0.10 -0.33 0.11 0.06 -0.03 -0.01 -0.13 0.12 0.01 36 1 0.26 -0.01 -0.14 -0.27 0.06 0.11 0.32 -0.09 -0.14 55 56 57 A A A Frequencies -- 1114.7549 1158.2429 1180.6637 Red. masses -- 1.7518 1.5366 1.5814 Frc consts -- 1.2826 1.2145 1.2988 IR Inten -- 4.0382 0.2604 10.8994 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.02 0.01 -0.06 -0.06 -0.07 -0.04 2 6 0.03 -0.03 0.05 0.02 -0.09 0.05 -0.04 0.03 -0.02 3 6 -0.06 0.02 -0.06 0.01 -0.06 0.00 0.02 0.05 0.01 4 6 0.03 0.00 0.03 -0.01 0.07 -0.01 0.01 -0.04 0.01 5 6 0.03 -0.00 0.03 -0.01 -0.07 -0.01 0.01 0.04 0.01 6 6 -0.06 -0.02 -0.06 0.01 0.06 0.00 0.02 -0.05 0.01 7 6 0.03 0.03 0.05 0.02 0.09 0.05 -0.04 -0.03 -0.02 8 6 0.01 -0.04 -0.02 -0.02 -0.01 -0.06 -0.06 0.07 -0.04 9 6 -0.03 0.02 0.02 0.00 -0.01 0.01 0.08 0.02 0.00 10 6 -0.04 -0.05 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 11 6 0.04 -0.01 -0.03 0.01 0.00 -0.00 -0.02 0.01 0.01 12 6 -0.02 0.04 0.03 -0.00 0.00 0.00 0.01 -0.00 -0.01 13 6 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 14 6 0.06 0.01 -0.03 0.01 0.01 -0.00 0.00 0.00 -0.01 15 1 0.21 0.23 -0.01 0.04 0.03 0.02 -0.04 -0.10 0.01 16 1 -0.12 -0.05 0.04 -0.00 -0.00 -0.00 -0.07 -0.03 0.03 17 1 -0.12 0.25 0.20 -0.01 0.02 0.02 0.03 -0.03 -0.03 18 1 0.15 0.14 -0.01 0.03 0.03 0.00 -0.04 -0.02 0.01 19 1 -0.23 -0.07 0.09 -0.05 -0.01 0.03 -0.10 -0.00 0.07 20 1 -0.06 -0.15 -0.01 0.29 -0.32 0.22 0.38 -0.24 0.29 21 1 -0.09 -0.18 -0.04 -0.01 0.30 0.04 0.01 -0.34 0.02 22 1 0.17 0.10 0.15 -0.22 -0.23 -0.20 0.11 0.11 0.10 23 1 0.17 -0.10 0.15 -0.22 0.23 -0.20 0.11 -0.11 0.10 24 1 -0.09 0.18 -0.04 -0.01 -0.30 0.04 0.01 0.34 0.02 25 1 -0.06 0.15 -0.01 0.29 0.32 0.22 0.38 0.25 0.29 26 6 -0.03 -0.02 0.02 0.00 0.01 0.01 0.08 -0.02 0.00 27 6 -0.04 0.05 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 28 6 0.04 0.01 -0.03 0.01 -0.00 -0.00 -0.02 -0.01 0.01 29 6 -0.02 -0.04 0.03 -0.00 -0.00 0.00 0.01 0.00 -0.01 30 6 -0.01 0.04 -0.02 -0.00 0.00 -0.00 -0.02 0.02 -0.00 31 6 0.06 -0.01 -0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.01 32 1 0.21 -0.23 -0.01 0.04 -0.03 0.02 -0.04 0.10 0.01 33 1 -0.12 0.05 0.04 -0.00 0.00 -0.00 -0.07 0.03 0.03 34 1 -0.12 -0.25 0.20 -0.01 -0.02 0.02 0.03 0.03 -0.03 35 1 0.15 -0.14 -0.01 0.03 -0.03 0.00 -0.04 0.02 0.01 36 1 -0.23 0.07 0.09 -0.05 0.01 0.03 -0.10 0.00 0.07 58 59 60 A A A Frequencies -- 1184.1024 1192.3623 1192.5257 Red. masses -- 1.2574 1.1005 1.1001 Frc consts -- 1.0387 0.9218 0.9218 IR Inten -- 0.2260 0.0293 0.2524 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.02 -0.06 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.02 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 0.04 0.00 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.04 0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.02 -0.06 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.02 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 9 6 0.03 0.02 -0.01 -0.00 -0.00 -0.00 0.01 -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 -0.01 -0.00 0.01 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 12 6 0.00 0.00 -0.00 -0.01 0.03 0.03 -0.01 0.03 0.03 13 6 -0.01 -0.01 -0.00 0.03 0.00 -0.01 0.03 0.00 -0.02 14 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 15 1 -0.03 -0.06 -0.01 -0.07 -0.11 -0.02 -0.07 -0.11 -0.02 16 1 -0.03 -0.01 0.01 0.31 0.03 -0.16 0.31 0.03 -0.16 17 1 0.01 -0.02 -0.02 -0.15 0.35 0.27 -0.15 0.35 0.28 18 1 -0.04 -0.03 0.00 -0.19 -0.27 -0.04 -0.20 -0.28 -0.04 19 1 -0.01 0.01 0.01 0.10 0.01 -0.05 0.10 0.01 -0.05 20 1 0.00 0.01 0.03 0.03 -0.04 0.03 0.03 -0.03 0.02 21 1 -0.01 0.41 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 22 1 -0.37 -0.24 -0.34 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.37 -0.24 0.34 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.01 0.41 0.01 -0.00 -0.00 -0.00 0.00 0.02 0.00 25 1 -0.00 0.01 -0.03 -0.03 -0.04 -0.03 0.03 0.03 0.02 26 6 -0.03 0.02 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 27 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.01 -0.00 -0.01 0.02 -0.03 0.00 -0.02 0.02 -0.00 29 6 -0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.03 0.03 30 6 0.01 -0.01 0.00 -0.03 0.00 0.01 0.03 -0.00 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 0.03 -0.06 0.01 0.07 -0.11 0.02 -0.07 0.11 -0.02 33 1 0.03 -0.01 -0.01 -0.32 0.03 0.17 0.31 -0.03 -0.16 34 1 -0.01 -0.02 0.02 0.15 0.35 -0.28 -0.15 -0.35 0.27 35 1 0.04 -0.03 -0.00 0.19 -0.28 0.04 -0.19 0.28 -0.04 36 1 0.01 0.01 -0.01 -0.11 0.01 0.06 0.10 -0.01 -0.05 61 62 63 A A A Frequencies -- 1199.2417 1213.0974 1214.8004 Red. masses -- 1.1629 2.3969 1.1357 Frc consts -- 0.9854 2.0782 0.9875 IR Inten -- 0.5000 1.1828 1.1577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.00 -0.05 -0.01 0.04 -0.00 -0.00 -0.00 2 6 -0.03 -0.00 0.02 -0.04 0.10 -0.05 -0.00 -0.00 0.00 3 6 0.01 0.00 -0.00 -0.03 0.04 -0.02 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.04 -0.06 0.04 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.04 -0.06 -0.04 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.03 0.04 0.02 0.00 -0.00 0.00 7 6 0.03 -0.00 -0.02 0.04 0.10 0.05 -0.00 0.00 0.00 8 6 0.05 -0.05 0.00 0.05 -0.01 -0.04 -0.00 0.00 -0.00 9 6 -0.01 -0.01 -0.01 -0.13 -0.10 0.03 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.03 0.00 -0.02 11 6 -0.00 -0.01 -0.00 0.05 -0.00 -0.03 -0.02 -0.03 -0.00 12 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 13 6 -0.01 0.00 0.00 0.02 0.04 0.01 -0.03 -0.00 0.02 14 6 0.01 0.01 0.00 -0.01 0.01 0.01 0.02 0.03 0.01 15 1 0.05 0.10 -0.00 0.16 0.27 0.05 0.20 0.29 0.04 16 1 -0.03 -0.00 0.02 0.10 0.06 -0.03 -0.30 -0.03 0.16 17 1 -0.03 0.06 0.04 -0.02 0.02 0.02 -0.01 0.00 0.01 18 1 -0.05 -0.08 -0.01 0.11 0.08 -0.02 -0.19 -0.29 -0.04 19 1 0.03 0.00 -0.02 0.12 -0.00 -0.07 0.31 0.03 -0.16 20 1 -0.31 0.47 -0.38 0.25 -0.00 0.05 0.04 -0.01 0.02 21 1 -0.00 0.05 -0.01 0.03 -0.09 0.03 0.00 -0.01 0.00 22 1 -0.01 -0.01 -0.03 -0.28 -0.25 -0.25 0.00 0.00 0.00 23 1 0.01 -0.01 0.03 0.28 -0.25 0.25 0.00 -0.00 0.00 24 1 0.00 0.05 0.01 -0.03 -0.09 -0.03 0.00 0.01 0.00 25 1 0.31 0.47 0.38 -0.25 -0.00 -0.05 0.04 0.01 0.02 26 6 0.01 -0.01 0.01 0.13 -0.10 -0.03 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 0.02 -0.01 -0.01 0.03 -0.00 -0.02 28 6 0.00 -0.01 0.00 -0.05 -0.00 0.03 -0.02 0.03 -0.00 29 6 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 30 6 0.01 0.00 -0.00 -0.02 0.04 -0.01 -0.03 0.00 0.02 31 6 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.02 -0.03 0.01 32 1 -0.05 0.10 0.00 -0.16 0.27 -0.05 0.20 -0.29 0.04 33 1 0.03 -0.00 -0.02 -0.09 0.05 0.03 -0.30 0.03 0.16 34 1 0.03 0.06 -0.04 0.02 0.02 -0.02 -0.01 -0.00 0.01 35 1 0.05 -0.08 0.01 -0.11 0.08 0.02 -0.20 0.29 -0.04 36 1 -0.03 0.00 0.02 -0.12 -0.00 0.07 0.32 -0.03 -0.16 64 65 66 A A A Frequencies -- 1215.6164 1237.7862 1238.4594 Red. masses -- 1.1526 1.7192 2.1547 Frc consts -- 1.0035 1.5520 1.9472 IR Inten -- 0.7111 0.1022 6.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.03 -0.04 -0.02 -0.01 0.07 -0.01 2 6 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.05 -0.10 0.08 3 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.02 -0.07 0.02 4 6 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.04 0.07 -0.03 5 6 0.01 0.01 0.00 0.00 0.01 0.00 0.04 0.07 0.03 6 6 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.07 -0.02 7 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.03 -0.05 -0.10 -0.08 8 6 -0.01 0.01 -0.00 0.03 0.04 -0.02 0.01 0.07 0.01 9 6 0.00 0.00 0.00 -0.09 -0.11 0.01 -0.07 -0.09 0.00 10 6 0.04 0.00 -0.02 -0.04 -0.00 0.02 -0.03 -0.00 0.02 11 6 -0.02 -0.03 -0.00 0.04 0.01 -0.02 0.03 0.01 -0.01 12 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 13 6 -0.03 -0.00 0.02 0.01 0.04 0.02 0.00 0.03 0.01 14 6 0.02 0.03 0.00 -0.02 0.01 0.01 -0.01 0.01 0.01 15 1 0.19 0.27 0.04 0.13 0.23 0.06 0.09 0.16 0.04 16 1 -0.30 -0.03 0.16 0.16 0.05 -0.06 0.14 0.04 -0.06 17 1 -0.00 -0.01 -0.00 -0.02 0.04 0.03 -0.01 0.02 0.02 18 1 -0.20 -0.29 -0.04 0.09 0.07 -0.01 0.07 0.06 -0.01 19 1 0.32 0.03 -0.16 0.01 -0.00 -0.01 0.00 -0.01 0.01 20 1 0.06 -0.08 0.07 0.46 0.34 0.06 0.40 0.35 0.09 21 1 -0.00 -0.00 -0.00 0.02 -0.08 -0.00 -0.02 0.22 -0.03 22 1 0.03 0.03 0.03 0.01 0.02 0.01 0.13 0.14 0.12 23 1 -0.03 0.03 -0.03 0.01 -0.02 0.01 -0.13 0.14 -0.12 24 1 0.00 -0.00 0.00 0.02 0.08 -0.00 0.02 0.22 0.03 25 1 -0.06 -0.08 -0.07 0.47 -0.35 0.06 -0.39 0.34 -0.09 26 6 -0.00 0.00 -0.00 -0.09 0.11 0.01 0.07 -0.09 -0.00 27 6 -0.04 0.00 0.02 -0.04 0.00 0.02 0.03 -0.00 -0.02 28 6 0.02 -0.03 0.00 0.04 -0.01 -0.02 -0.03 0.01 0.01 29 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 30 6 0.03 -0.00 -0.02 0.01 -0.04 0.02 -0.00 0.03 -0.01 31 6 -0.02 0.03 -0.00 -0.02 -0.02 0.01 0.01 0.01 -0.01 32 1 -0.18 0.27 -0.04 0.13 -0.23 0.06 -0.08 0.16 -0.04 33 1 0.30 -0.03 -0.16 0.16 -0.05 -0.06 -0.13 0.04 0.05 34 1 0.00 -0.01 0.00 -0.02 -0.04 0.03 0.01 0.02 -0.02 35 1 0.20 -0.28 0.04 0.09 -0.07 -0.01 -0.07 0.06 0.01 36 1 -0.32 0.03 0.16 0.01 0.00 -0.01 0.00 -0.01 -0.01 67 68 69 A A A Frequencies -- 1303.1801 1306.9118 1314.7954 Red. masses -- 2.2115 1.6881 2.5963 Frc consts -- 2.2129 1.6988 2.6444 IR Inten -- 3.3415 3.8716 4.5725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.09 0.00 0.01 -0.07 -0.03 0.13 -0.07 -0.03 2 6 0.06 0.03 0.03 0.04 0.10 0.04 -0.07 0.01 -0.01 3 6 -0.03 0.02 -0.02 -0.02 0.05 -0.02 -0.00 0.06 -0.00 4 6 -0.01 -0.00 -0.01 -0.03 -0.03 -0.02 0.04 -0.04 0.03 5 6 -0.01 0.00 -0.01 -0.03 0.03 -0.02 -0.04 -0.04 -0.03 6 6 -0.03 -0.02 -0.02 -0.02 -0.05 -0.02 0.00 0.06 0.00 7 6 0.06 -0.03 0.03 0.04 -0.10 0.04 0.07 0.01 0.01 8 6 -0.10 -0.09 0.00 0.01 0.07 -0.03 -0.13 -0.07 0.03 9 6 0.12 -0.03 -0.07 -0.04 0.01 0.04 0.11 -0.06 -0.09 10 6 -0.01 0.02 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.02 11 6 -0.01 0.04 0.02 0.00 -0.02 -0.01 0.00 0.05 0.02 12 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.01 -0.02 -0.02 13 6 -0.04 -0.02 0.01 0.02 0.01 -0.01 -0.06 -0.02 0.02 14 6 0.02 0.05 0.02 -0.01 -0.02 -0.01 0.02 0.06 0.02 15 1 0.04 0.08 0.02 -0.02 -0.05 -0.00 0.08 0.15 0.04 16 1 0.04 -0.01 -0.03 -0.02 0.00 0.01 0.08 -0.00 -0.05 17 1 -0.01 0.02 0.02 0.01 -0.01 -0.01 -0.00 0.01 0.01 18 1 -0.14 -0.16 0.00 0.06 0.07 -0.00 -0.16 -0.18 -0.00 19 1 -0.27 -0.00 0.15 0.12 -0.00 -0.06 -0.29 -0.00 0.17 20 1 0.17 0.35 -0.04 0.06 -0.16 0.09 0.33 0.27 0.12 21 1 -0.00 0.35 -0.04 -0.03 0.55 -0.01 0.01 -0.10 -0.01 22 1 0.09 0.09 0.08 0.19 0.19 0.17 0.02 0.00 0.02 23 1 0.09 -0.09 0.08 0.19 -0.19 0.17 -0.02 0.00 -0.02 24 1 -0.00 -0.35 -0.04 -0.03 -0.55 -0.01 -0.01 -0.11 0.01 25 1 0.17 -0.35 -0.04 0.06 0.16 0.09 -0.33 0.27 -0.12 26 6 0.12 0.03 -0.07 -0.04 -0.01 0.04 -0.11 -0.06 0.09 27 6 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.02 0.02 -0.02 28 6 -0.01 -0.04 0.02 0.00 0.02 -0.01 -0.00 0.05 -0.02 29 6 0.01 0.02 -0.02 -0.00 -0.01 0.01 -0.01 -0.02 0.02 30 6 -0.04 0.02 0.01 0.02 -0.01 -0.01 0.06 -0.02 -0.02 31 6 0.02 -0.05 0.02 -0.01 0.02 -0.01 -0.02 0.06 -0.02 32 1 0.04 -0.08 0.02 -0.02 0.05 -0.00 -0.08 0.15 -0.04 33 1 0.04 0.01 -0.03 -0.02 -0.00 0.01 -0.08 -0.00 0.05 34 1 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 35 1 -0.14 0.16 0.00 0.06 -0.07 -0.00 0.16 -0.18 0.00 36 1 -0.27 0.00 0.16 0.12 0.00 -0.06 0.29 -0.00 -0.17 70 71 72 A A A Frequencies -- 1361.4998 1365.2585 1372.3472 Red. masses -- 3.7816 2.9544 1.6705 Frc consts -- 4.1301 3.2445 1.8537 IR Inten -- 2.1660 1.1756 0.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 -0.02 0.03 -0.00 0.01 -0.00 -0.00 2 6 -0.06 -0.06 -0.03 0.01 -0.00 -0.00 -0.05 -0.07 -0.03 3 6 0.00 0.07 0.00 -0.00 -0.00 0.00 0.00 0.06 0.00 4 6 0.06 -0.03 0.05 0.00 0.00 0.00 0.06 -0.02 0.05 5 6 -0.06 -0.03 -0.05 0.00 -0.00 0.00 -0.06 -0.02 -0.05 6 6 -0.00 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.06 -0.00 7 6 0.06 -0.06 0.03 0.01 0.00 -0.00 0.05 -0.07 0.03 8 6 -0.04 -0.02 0.01 -0.02 -0.03 -0.00 -0.01 -0.00 0.00 9 6 -0.03 0.09 0.07 -0.01 0.05 0.04 -0.01 0.03 0.03 10 6 0.12 0.02 -0.06 0.13 0.02 -0.06 -0.05 -0.01 0.02 11 6 -0.07 -0.10 -0.01 -0.06 -0.08 -0.01 0.00 -0.01 -0.01 12 6 -0.04 0.11 0.08 -0.05 0.11 0.08 0.02 -0.04 -0.03 13 6 0.11 0.01 -0.06 0.09 0.01 -0.04 0.00 -0.01 -0.01 14 6 -0.09 -0.11 -0.01 -0.09 -0.11 -0.01 0.04 0.04 0.00 15 1 0.11 0.18 0.03 0.19 0.30 0.05 -0.19 -0.29 -0.04 16 1 -0.04 -0.01 0.03 0.06 0.01 -0.03 -0.19 -0.03 0.09 17 1 0.07 -0.15 -0.12 0.09 -0.20 -0.16 -0.07 0.16 0.12 18 1 0.03 0.04 0.01 -0.05 -0.06 -0.00 0.13 0.18 0.02 19 1 -0.19 -0.01 0.10 -0.33 -0.02 0.18 0.31 0.02 -0.16 20 1 0.33 0.31 0.06 0.16 0.17 0.00 0.17 0.16 0.03 21 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 22 1 0.10 0.09 0.09 -0.00 -0.00 -0.00 0.09 0.09 0.08 23 1 -0.10 0.09 -0.09 -0.00 0.00 -0.00 -0.09 0.09 -0.08 24 1 -0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.01 25 1 -0.33 0.31 -0.06 0.16 -0.17 0.00 -0.17 0.16 -0.03 26 6 0.03 0.09 -0.07 -0.01 -0.05 0.04 0.01 0.03 -0.03 27 6 -0.12 0.02 0.06 0.13 -0.02 -0.06 0.05 -0.01 -0.02 28 6 0.07 -0.10 0.01 -0.06 0.08 -0.01 -0.00 -0.01 0.01 29 6 0.04 0.11 -0.08 -0.05 -0.11 0.08 -0.02 -0.04 0.03 30 6 -0.11 0.01 0.06 0.09 -0.01 -0.04 -0.00 -0.01 0.01 31 6 0.09 -0.11 0.01 -0.09 0.11 -0.01 -0.04 0.04 -0.00 32 1 -0.11 0.18 -0.03 0.19 -0.30 0.05 0.19 -0.29 0.04 33 1 0.04 -0.01 -0.03 0.06 -0.01 -0.03 0.19 -0.02 -0.09 34 1 -0.07 -0.15 0.12 0.09 0.20 -0.16 0.07 0.16 -0.12 35 1 -0.03 0.04 -0.01 -0.05 0.06 -0.00 -0.13 0.18 -0.02 36 1 0.19 -0.01 -0.10 -0.33 0.02 0.18 -0.31 0.02 0.16 73 74 75 A A A Frequencies -- 1381.8553 1404.0409 1500.3661 Red. masses -- 1.4400 2.5960 2.1929 Frc consts -- 1.6201 3.0152 2.9084 IR Inten -- 0.9527 13.3359 6.1422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.01 0.07 -0.11 0.00 0.01 -0.03 0.02 2 6 0.01 -0.01 -0.00 0.04 0.12 0.06 -0.02 -0.04 -0.01 3 6 -0.00 -0.01 -0.00 0.00 -0.07 0.00 0.03 0.01 0.02 4 6 0.00 0.00 0.00 -0.10 0.03 -0.09 -0.03 0.05 -0.03 5 6 0.00 -0.00 0.00 0.10 0.03 0.09 -0.03 -0.05 -0.03 6 6 -0.00 0.01 -0.00 -0.00 -0.07 -0.00 0.03 -0.01 0.02 7 6 0.01 0.01 -0.00 -0.04 0.12 -0.06 -0.02 0.03 -0.01 8 6 -0.04 -0.07 -0.01 -0.07 -0.11 -0.00 0.01 0.03 0.02 9 6 -0.01 0.07 0.05 0.02 0.05 0.02 0.03 -0.08 -0.06 10 6 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.04 0.06 0.01 11 6 -0.03 -0.05 -0.01 -0.04 -0.04 -0.00 -0.08 -0.04 0.02 12 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.06 -0.05 13 6 0.05 -0.01 -0.03 0.05 -0.00 -0.03 0.08 0.05 -0.02 14 6 0.01 0.01 0.00 0.00 0.02 0.01 -0.06 -0.01 0.03 15 1 -0.16 -0.24 -0.03 -0.11 -0.15 -0.01 0.03 0.15 0.06 16 1 -0.24 -0.03 0.12 -0.22 -0.03 0.11 -0.22 0.03 0.14 17 1 -0.06 0.13 0.10 -0.06 0.12 0.10 -0.13 0.30 0.24 18 1 0.13 0.20 0.03 0.09 0.15 0.03 0.10 0.23 0.07 19 1 0.22 0.02 -0.11 0.10 0.01 -0.04 -0.12 0.05 0.09 20 1 0.27 0.32 -0.01 0.32 0.27 0.04 -0.14 -0.12 -0.00 21 1 0.00 -0.01 -0.01 0.00 -0.04 -0.00 0.03 0.02 0.03 22 1 -0.01 -0.01 -0.01 -0.17 -0.18 -0.15 0.16 0.09 0.14 23 1 -0.01 0.01 -0.01 0.17 -0.18 0.15 0.16 -0.09 0.14 24 1 0.00 0.01 -0.01 -0.00 -0.04 0.00 0.03 -0.02 0.03 25 1 0.27 -0.32 -0.01 -0.32 0.27 -0.04 -0.14 0.12 -0.00 26 6 -0.01 -0.07 0.05 -0.02 0.05 -0.02 0.03 0.08 -0.06 27 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.06 0.01 28 6 -0.03 0.05 -0.01 0.04 -0.04 0.00 -0.08 0.04 0.02 29 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.03 0.06 -0.05 30 6 0.05 0.01 -0.03 -0.05 -0.00 0.03 0.08 -0.05 -0.02 31 6 0.01 -0.01 0.00 -0.00 0.02 -0.01 -0.06 0.01 0.03 32 1 -0.16 0.24 -0.03 0.11 -0.15 0.01 0.03 -0.15 0.06 33 1 -0.24 0.03 0.12 0.22 -0.03 -0.11 -0.22 -0.03 0.14 34 1 -0.06 -0.13 0.10 0.05 0.12 -0.10 -0.13 -0.30 0.24 35 1 0.14 -0.20 0.03 -0.09 0.15 -0.03 0.10 -0.23 0.07 36 1 0.22 -0.02 -0.11 -0.10 0.01 0.04 -0.12 -0.05 0.09 76 77 78 A A A Frequencies -- 1502.5107 1505.0027 1511.0355 Red. masses -- 2.2251 2.3170 2.5523 Frc consts -- 2.9596 3.0921 3.4334 IR Inten -- 9.3919 1.8907 19.8594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.01 -0.03 -0.00 0.01 -0.02 0.01 2 6 0.01 -0.02 0.01 0.04 0.10 0.04 -0.11 0.09 -0.11 3 6 -0.00 0.02 -0.00 -0.07 -0.00 -0.06 0.00 -0.17 0.00 4 6 0.01 -0.01 0.01 0.08 -0.13 0.07 0.05 0.04 0.05 5 6 -0.01 -0.01 -0.01 0.08 0.13 0.07 -0.05 0.04 -0.05 6 6 0.00 0.02 0.00 -0.07 0.00 -0.06 -0.00 -0.17 -0.00 7 6 -0.01 -0.02 -0.01 0.04 -0.10 0.04 0.11 0.09 0.11 8 6 0.01 0.04 0.01 -0.01 0.03 -0.00 -0.01 -0.02 -0.01 9 6 0.03 -0.09 -0.07 0.01 -0.03 -0.02 0.01 -0.01 -0.01 10 6 0.05 0.06 0.01 0.02 0.02 0.00 0.00 0.01 -0.00 11 6 -0.08 -0.04 0.02 -0.03 -0.02 0.01 -0.01 -0.00 0.00 12 6 0.03 -0.07 -0.05 0.01 -0.03 -0.02 0.00 -0.01 -0.01 13 6 0.08 0.06 -0.02 0.03 0.02 -0.01 0.01 0.01 -0.00 14 6 -0.07 -0.01 0.04 -0.02 -0.00 0.01 -0.01 -0.00 0.00 15 1 0.03 0.16 0.06 0.01 0.06 0.02 0.01 0.02 0.01 16 1 -0.23 0.04 0.15 -0.08 0.01 0.05 -0.03 0.01 0.02 17 1 -0.14 0.32 0.25 -0.05 0.12 0.09 -0.02 0.04 0.03 18 1 0.10 0.24 0.07 0.03 0.09 0.03 0.00 0.02 0.01 19 1 -0.14 0.06 0.10 -0.05 0.02 0.04 -0.01 0.00 0.01 20 1 -0.16 -0.13 -0.01 -0.03 -0.05 0.02 0.00 -0.07 0.02 21 1 0.00 -0.04 0.00 -0.08 -0.04 -0.08 0.00 0.58 0.01 22 1 0.01 0.00 0.01 -0.42 -0.22 -0.38 0.14 0.20 0.13 23 1 -0.01 0.00 -0.01 -0.42 0.22 -0.38 -0.14 0.20 -0.13 24 1 -0.00 -0.04 -0.00 -0.08 0.04 -0.08 -0.00 0.58 -0.01 25 1 0.16 -0.13 0.01 -0.03 0.05 0.02 -0.00 -0.07 -0.02 26 6 -0.03 -0.09 0.07 0.01 0.03 -0.02 -0.01 -0.01 0.01 27 6 -0.05 0.06 -0.01 0.02 -0.02 0.00 -0.00 0.01 0.00 28 6 0.08 -0.04 -0.02 -0.03 0.02 0.01 0.01 -0.00 -0.00 29 6 -0.03 -0.07 0.05 0.01 0.03 -0.02 -0.00 -0.01 0.01 30 6 -0.08 0.06 0.02 0.03 -0.02 -0.01 -0.01 0.01 0.00 31 6 0.07 -0.01 -0.04 -0.02 0.00 0.01 0.01 -0.00 -0.00 32 1 -0.03 0.16 -0.06 0.01 -0.06 0.02 -0.01 0.02 -0.01 33 1 0.23 0.04 -0.15 -0.08 -0.01 0.05 0.03 0.01 -0.02 34 1 0.14 0.32 -0.25 -0.05 -0.12 0.09 0.02 0.04 -0.03 35 1 -0.10 0.24 -0.07 0.03 -0.09 0.03 -0.00 0.02 -0.01 36 1 0.14 0.06 -0.10 -0.05 -0.02 0.04 0.01 0.00 -0.01 79 80 81 A A A Frequencies -- 1545.2751 1546.2408 1641.1895 Red. masses -- 2.2034 2.2209 5.4345 Frc consts -- 3.0999 3.1284 8.6243 IR Inten -- 8.0616 21.9067 0.1490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.02 -0.01 -0.00 0.00 0.01 -0.01 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.02 0.04 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.02 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.01 0.04 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.04 8 6 0.02 0.01 -0.01 0.02 0.01 -0.00 -0.00 0.02 0.01 9 6 -0.08 -0.05 0.02 -0.09 -0.05 0.02 0.06 -0.15 -0.12 10 6 0.06 -0.03 -0.05 0.06 -0.03 -0.05 -0.09 0.06 0.09 11 6 0.04 0.10 0.03 0.04 0.10 0.03 0.00 -0.14 -0.07 12 6 -0.06 -0.04 0.02 -0.06 -0.04 0.02 -0.08 0.19 0.15 13 6 0.09 -0.02 -0.06 0.09 -0.02 -0.06 0.08 -0.09 -0.09 14 6 0.02 0.08 0.03 0.02 0.08 0.03 0.02 0.14 0.06 15 1 -0.21 -0.25 -0.01 -0.21 -0.24 -0.01 -0.17 -0.14 0.02 16 1 -0.30 -0.06 0.14 -0.30 -0.06 0.14 -0.12 -0.12 0.00 17 1 -0.07 -0.06 0.01 -0.07 -0.05 0.01 0.12 -0.26 -0.21 18 1 -0.21 -0.27 -0.02 -0.21 -0.27 -0.02 0.16 0.07 -0.05 19 1 -0.29 -0.07 0.13 -0.29 -0.07 0.13 0.18 0.09 -0.05 20 1 0.03 0.01 -0.00 0.02 0.01 0.00 -0.11 -0.09 -0.01 21 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 0.02 22 1 0.01 0.01 0.01 0.00 0.00 0.00 0.05 0.06 0.04 23 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.05 0.06 -0.04 24 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.03 -0.02 25 1 -0.03 0.01 0.00 0.02 -0.01 0.00 0.11 -0.09 0.01 26 6 0.08 -0.05 -0.02 -0.09 0.05 0.02 -0.06 -0.15 0.12 27 6 -0.06 -0.03 0.05 0.06 0.03 -0.05 0.09 0.06 -0.09 28 6 -0.04 0.10 -0.03 0.04 -0.10 0.03 -0.00 -0.14 0.07 29 6 0.06 -0.04 -0.02 -0.06 0.04 0.02 0.08 0.19 -0.15 30 6 -0.09 -0.02 0.06 0.09 0.02 -0.06 -0.08 -0.08 0.09 31 6 -0.02 0.08 -0.03 0.02 -0.08 0.03 -0.02 0.13 -0.06 32 1 0.21 -0.25 0.01 -0.21 0.24 -0.01 0.16 -0.13 -0.02 33 1 0.30 -0.06 -0.14 -0.30 0.06 0.14 0.11 -0.11 -0.00 34 1 0.07 -0.06 -0.01 -0.07 0.05 0.01 -0.12 -0.25 0.20 35 1 0.21 -0.27 0.02 -0.21 0.27 -0.02 -0.15 0.07 0.05 36 1 0.29 -0.07 -0.13 -0.29 0.07 0.13 -0.17 0.09 0.05 82 83 84 A A A Frequencies -- 1641.5272 1648.4790 1661.1244 Red. masses -- 5.4135 6.4643 6.3099 Frc consts -- 8.5946 10.3499 10.2583 IR Inten -- 1.3502 0.0966 7.5870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.01 0.01 0.04 0.01 -0.00 0.03 -0.01 2 6 0.00 0.01 0.00 -0.07 -0.28 -0.06 -0.19 -0.10 -0.17 3 6 -0.00 -0.02 -0.00 0.02 0.35 0.02 0.10 0.04 0.09 4 6 -0.00 0.01 -0.00 0.05 -0.17 0.05 -0.17 0.06 -0.15 5 6 -0.00 -0.01 -0.00 0.05 0.17 0.05 0.17 0.06 0.15 6 6 -0.00 0.02 -0.00 0.02 -0.35 0.02 -0.10 0.04 -0.09 7 6 0.00 -0.01 0.00 -0.07 0.28 -0.06 0.19 -0.10 0.17 8 6 -0.00 -0.02 -0.01 0.01 -0.04 0.01 0.00 0.03 0.01 9 6 -0.07 0.15 0.12 0.00 0.02 0.01 0.09 0.01 -0.04 10 6 0.10 -0.06 -0.09 -0.01 -0.01 0.00 -0.14 -0.03 0.06 11 6 -0.01 0.13 0.07 0.02 0.02 0.00 0.10 0.07 -0.02 12 6 0.08 -0.19 -0.15 -0.00 -0.02 -0.01 -0.07 -0.00 0.04 13 6 -0.09 0.08 0.09 0.01 0.01 -0.00 0.14 0.03 -0.06 14 6 -0.02 -0.13 -0.06 -0.01 -0.02 -0.00 -0.10 -0.07 0.02 15 1 0.16 0.13 -0.03 0.02 0.03 0.00 0.05 0.15 0.05 16 1 0.13 0.11 -0.01 -0.01 0.01 0.01 -0.16 0.00 0.09 17 1 -0.11 0.26 0.20 -0.02 0.01 0.01 -0.04 -0.08 -0.02 18 1 -0.15 -0.06 0.05 -0.02 -0.03 -0.00 -0.03 -0.13 -0.05 19 1 -0.18 -0.09 0.05 0.02 -0.01 -0.02 0.18 -0.00 -0.10 20 1 0.11 0.09 -0.00 -0.02 -0.00 -0.02 -0.06 -0.06 0.02 21 1 -0.00 -0.03 -0.00 0.03 0.45 0.04 -0.11 -0.06 -0.10 22 1 0.01 -0.00 0.01 -0.15 0.04 -0.13 -0.17 -0.20 -0.15 23 1 0.01 0.00 0.01 -0.15 -0.04 -0.13 0.17 -0.20 0.15 24 1 -0.00 0.03 -0.00 0.03 -0.45 0.03 0.11 -0.06 0.10 25 1 0.11 -0.10 -0.00 -0.02 0.00 -0.02 0.06 -0.06 -0.02 26 6 -0.07 -0.15 0.12 0.00 -0.02 0.01 -0.09 0.01 0.04 27 6 0.10 0.06 -0.09 -0.01 0.01 0.00 0.14 -0.03 -0.06 28 6 -0.01 -0.13 0.08 0.02 -0.02 0.00 -0.10 0.07 0.02 29 6 0.08 0.19 -0.15 -0.00 0.02 -0.01 0.07 -0.00 -0.04 30 6 -0.09 -0.08 0.10 0.01 -0.01 -0.00 -0.14 0.03 0.06 31 6 -0.02 0.14 -0.06 -0.01 0.02 -0.00 0.10 -0.07 -0.02 32 1 0.17 -0.13 -0.03 0.02 -0.03 0.00 -0.05 0.14 -0.05 33 1 0.13 -0.12 -0.01 -0.01 -0.01 0.01 0.16 0.00 -0.09 34 1 -0.12 -0.27 0.21 -0.02 -0.01 0.01 0.04 -0.08 0.02 35 1 -0.16 0.06 0.06 -0.02 0.03 -0.00 0.03 -0.13 0.05 36 1 -0.19 0.09 0.06 0.02 0.01 -0.02 -0.18 -0.00 0.10 85 86 87 A A A Frequencies -- 1663.8590 1665.0735 3061.1258 Red. masses -- 5.5506 6.0345 1.0850 Frc consts -- 9.0537 9.8574 5.9903 IR Inten -- 14.5713 0.2364 6.2936 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.01 -0.04 -0.01 -0.02 -0.02 0.05 2 6 -0.01 -0.03 -0.01 0.14 0.08 0.13 0.00 0.00 0.00 3 6 0.00 0.03 0.00 -0.07 -0.03 -0.06 -0.00 0.00 -0.00 4 6 0.00 -0.01 0.00 0.13 -0.04 0.11 0.00 -0.00 0.00 5 6 0.00 0.01 0.00 -0.13 -0.04 -0.11 -0.00 -0.00 -0.00 6 6 0.00 -0.03 0.00 0.07 -0.03 0.06 0.00 0.00 0.00 7 6 -0.01 0.03 -0.01 -0.14 0.08 -0.13 -0.00 0.00 -0.00 8 6 0.02 0.01 -0.00 -0.01 -0.04 0.01 0.03 -0.02 -0.05 9 6 -0.13 -0.08 0.03 0.10 0.09 -0.01 -0.00 -0.00 -0.00 10 6 0.19 0.06 -0.08 -0.15 -0.06 0.05 -0.00 -0.00 -0.00 11 6 -0.14 -0.14 0.01 0.12 0.13 -0.00 0.00 -0.00 -0.00 12 6 0.08 0.05 -0.02 -0.06 -0.06 0.00 -0.00 0.00 0.00 13 6 -0.18 -0.06 0.07 0.14 0.06 -0.05 0.00 0.00 0.00 14 6 0.15 0.15 -0.01 -0.13 -0.14 -0.00 -0.00 0.00 0.00 15 1 -0.12 -0.25 -0.07 0.11 0.22 0.05 0.01 -0.00 -0.01 16 1 0.20 -0.03 -0.13 -0.15 0.04 0.11 0.00 0.00 0.00 17 1 0.09 0.06 -0.02 -0.08 -0.03 0.03 0.00 0.00 -0.00 18 1 0.09 0.21 0.06 -0.09 -0.18 -0.05 -0.00 0.00 0.00 19 1 -0.25 0.03 0.15 0.19 -0.03 -0.13 0.00 0.00 0.00 20 1 0.01 -0.00 -0.00 0.01 0.05 -0.02 -0.29 0.24 0.60 21 1 0.00 0.04 0.00 0.08 0.04 0.07 -0.00 -0.00 -0.00 22 1 -0.01 0.00 -0.01 0.13 0.15 0.11 -0.00 0.00 -0.00 23 1 -0.01 -0.00 -0.01 -0.13 0.15 -0.11 0.00 0.00 0.00 24 1 0.00 -0.04 0.00 -0.08 0.04 -0.07 0.00 -0.00 0.00 25 1 0.01 0.00 -0.00 -0.01 0.05 0.02 0.29 0.23 -0.59 26 6 -0.13 0.08 0.03 -0.10 0.09 0.01 0.00 -0.00 0.00 27 6 0.19 -0.06 -0.08 0.15 -0.06 -0.05 0.00 -0.00 0.00 28 6 -0.14 0.14 0.01 -0.12 0.13 0.00 -0.00 -0.00 0.00 29 6 0.08 -0.05 -0.02 0.06 -0.06 -0.00 0.00 0.00 -0.00 30 6 -0.18 0.06 0.07 -0.14 0.06 0.05 -0.00 0.00 -0.00 31 6 0.15 -0.15 -0.01 0.13 -0.14 0.00 0.00 0.00 -0.00 32 1 -0.12 0.25 -0.07 -0.11 0.22 -0.05 -0.01 -0.00 0.01 33 1 0.20 0.03 -0.13 0.15 0.04 -0.11 -0.00 0.00 -0.00 34 1 0.09 -0.06 -0.02 0.08 -0.03 -0.03 -0.00 0.00 0.00 35 1 0.09 -0.21 0.06 0.09 -0.18 0.05 0.00 0.00 -0.00 36 1 -0.25 -0.03 0.15 -0.19 -0.03 0.13 -0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 3067.8463 3174.1900 3174.3422 Red. masses -- 1.0844 1.0856 1.0855 Frc consts -- 6.0130 6.4445 6.4445 IR Inten -- 26.2595 13.7007 0.5361 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.02 -0.02 -0.05 -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 -0.01 -0.00 0.00 0.01 0.00 11 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 12 6 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.02 -0.01 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.03 0.01 14 6 -0.00 0.00 0.00 -0.03 0.02 0.03 0.03 -0.02 -0.03 15 1 0.01 -0.00 -0.01 0.36 -0.20 -0.31 -0.34 0.19 0.30 16 1 0.00 0.00 0.00 0.05 0.34 0.16 -0.05 -0.33 -0.15 17 1 -0.00 -0.00 0.00 -0.19 -0.12 0.05 0.19 0.12 -0.05 18 1 -0.00 0.00 0.00 0.13 -0.08 -0.12 -0.13 0.08 0.12 19 1 -0.00 0.00 0.00 0.01 0.08 0.04 -0.01 -0.09 -0.04 20 1 -0.29 0.23 0.60 0.01 -0.00 -0.01 -0.01 0.00 0.01 21 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 1 -0.29 -0.23 0.60 0.01 0.00 -0.01 0.01 0.00 -0.01 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 28 6 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 29 6 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.02 -0.01 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.03 -0.01 31 6 -0.00 -0.00 0.00 -0.03 -0.02 0.03 -0.03 -0.02 0.03 32 1 0.01 0.00 -0.01 0.35 0.19 -0.31 0.35 0.20 -0.31 33 1 0.00 -0.00 0.00 0.05 -0.33 0.15 0.05 -0.34 0.16 34 1 -0.00 0.00 0.00 -0.19 0.12 0.04 -0.20 0.12 0.05 35 1 -0.00 -0.00 0.00 0.13 0.07 -0.11 0.14 0.08 -0.12 36 1 -0.00 -0.00 0.00 0.01 -0.08 0.04 0.01 -0.09 0.04 91 92 93 A A A Frequencies -- 3177.4841 3180.4722 3180.5924 Red. masses -- 1.0854 1.0867 1.0867 Frc consts -- 6.4564 6.4767 6.4773 IR Inten -- 0.0811 0.1356 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.02 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.02 0.05 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.02 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 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 -0.02 -0.01 -0.00 -0.02 -0.01 11 6 0.00 -0.00 -0.00 -0.03 0.02 0.02 -0.03 0.02 0.02 12 6 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.02 -0.01 -0.02 15 1 0.01 -0.00 -0.01 -0.23 0.12 0.20 -0.23 0.13 0.20 16 1 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.04 -0.02 17 1 0.00 0.00 -0.00 -0.22 -0.14 0.05 -0.22 -0.13 0.05 18 1 -0.01 0.00 0.01 0.32 -0.18 -0.28 0.32 -0.18 -0.28 19 1 -0.00 -0.01 -0.01 0.04 0.29 0.13 0.04 0.29 0.13 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 21 1 -0.22 0.01 -0.19 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.23 -0.56 0.21 0.01 -0.02 0.01 -0.00 0.01 -0.00 23 1 0.23 0.56 0.21 0.01 0.02 0.01 0.00 0.01 0.00 24 1 -0.22 -0.01 -0.19 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.02 0.01 28 6 0.00 0.00 -0.00 -0.03 -0.02 0.02 0.03 0.02 -0.02 29 6 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.02 0.01 0.00 30 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.02 0.01 -0.02 -0.02 -0.01 0.02 32 1 0.01 0.00 -0.01 -0.23 -0.13 0.20 0.23 0.13 -0.20 33 1 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.04 0.02 34 1 0.00 -0.00 -0.00 -0.22 0.14 0.05 0.21 -0.13 -0.05 35 1 -0.01 -0.00 0.01 0.32 0.18 -0.28 -0.32 -0.18 0.28 36 1 -0.00 0.01 -0.01 0.04 -0.29 0.13 -0.04 0.29 -0.13 94 95 96 A A A Frequencies -- 3188.8673 3190.0121 3190.1019 Red. masses -- 1.0889 1.0905 1.0905 Frc consts -- 6.5242 6.5383 6.5386 IR Inten -- 9.7121 32.3811 0.5256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.03 0.00 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 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 0.03 0.01 -0.00 -0.03 -0.01 11 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 12 6 -0.00 -0.00 0.00 0.03 0.02 -0.01 -0.03 -0.02 0.01 13 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.03 0.01 14 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.02 0.01 0.02 15 1 0.03 -0.02 -0.02 -0.19 0.11 0.17 0.21 -0.12 -0.19 16 1 -0.01 -0.04 -0.02 0.04 0.29 0.13 -0.05 -0.31 -0.14 17 1 0.05 0.03 -0.01 -0.30 -0.19 0.07 0.33 0.20 -0.08 18 1 0.00 -0.00 -0.00 -0.09 0.06 0.08 0.10 -0.06 -0.09 19 1 0.01 0.05 0.02 -0.04 -0.32 -0.14 0.05 0.35 0.15 20 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 21 1 0.39 -0.01 0.35 -0.01 0.00 -0.01 -0.05 0.00 -0.05 22 1 -0.17 0.40 -0.15 -0.00 0.00 -0.00 0.02 -0.06 0.02 23 1 0.17 0.40 0.15 -0.00 -0.01 -0.00 -0.02 -0.06 -0.02 24 1 -0.39 -0.01 -0.35 -0.00 0.00 -0.00 0.05 0.00 0.05 25 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 -0.03 0.01 28 6 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 29 6 0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.03 -0.02 -0.01 30 6 -0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.01 31 6 0.00 0.00 -0.00 0.02 0.01 -0.02 0.02 0.01 -0.02 32 1 -0.03 -0.02 0.02 -0.21 -0.12 0.19 -0.20 -0.11 0.17 33 1 0.01 -0.04 0.02 0.05 -0.31 0.14 0.04 -0.28 0.13 34 1 -0.05 0.03 0.01 -0.33 0.21 0.08 -0.30 0.19 0.07 35 1 -0.00 -0.00 0.00 -0.10 -0.06 0.09 -0.09 -0.05 0.08 36 1 -0.01 0.05 -0.02 -0.05 0.35 -0.16 -0.04 0.32 -0.14 97 98 99 A A A Frequencies -- 3197.5649 3197.6696 3198.7142 Red. masses -- 1.0939 1.0938 1.0937 Frc consts -- 6.5894 6.5897 6.5930 IR Inten -- 26.1420 49.1612 28.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.04 -0.00 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 6 6 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.04 0.00 -0.04 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.01 0.03 0.01 -0.01 -0.04 -0.02 0.00 0.01 0.00 11 6 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.00 0.00 0.00 12 6 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 13 6 0.00 0.03 0.01 -0.00 -0.03 -0.01 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 15 1 0.11 -0.06 -0.09 -0.13 0.07 0.11 0.02 -0.01 -0.01 16 1 -0.04 -0.31 -0.14 0.05 0.36 0.16 -0.01 -0.05 -0.02 17 1 -0.11 -0.07 0.03 0.13 0.08 -0.03 -0.02 -0.02 0.01 18 1 0.21 -0.11 -0.18 -0.24 0.13 0.21 0.03 -0.02 -0.02 19 1 -0.05 -0.37 -0.16 0.06 0.44 0.19 -0.01 -0.07 -0.03 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.07 0.00 -0.06 0.00 0.00 0.00 0.47 -0.01 0.43 22 1 -0.02 0.04 -0.01 0.01 -0.02 0.01 0.10 -0.25 0.09 23 1 -0.02 -0.04 -0.01 -0.00 -0.01 -0.00 0.10 0.25 0.09 24 1 -0.07 -0.00 -0.06 0.01 0.00 0.01 0.47 0.01 0.43 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 -0.04 0.02 0.01 -0.03 0.01 0.00 -0.01 0.00 28 6 -0.02 -0.01 0.02 -0.02 -0.01 0.02 -0.00 -0.00 0.00 29 6 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.00 0.00 31 6 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 32 1 0.13 0.07 -0.11 0.11 0.06 -0.10 0.02 0.01 -0.01 33 1 -0.05 0.36 -0.16 -0.05 0.31 -0.14 -0.01 0.05 -0.02 34 1 -0.13 0.08 0.03 -0.11 0.07 0.03 -0.02 0.01 0.01 35 1 0.24 0.13 -0.21 0.21 0.12 -0.18 0.03 0.02 -0.02 36 1 -0.06 0.43 -0.19 -0.05 0.38 -0.17 -0.01 0.06 -0.03 100 101 102 A A A Frequencies -- 3205.5391 3207.3627 3207.5642 Red. masses -- 1.0966 1.0979 1.0979 Frc consts -- 6.6391 6.6544 6.6551 IR Inten -- 36.1633 40.7347 6.6257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.03 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.02 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 5 6 0.02 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 6 6 0.03 0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 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 0.02 0.01 0.00 0.02 0.01 11 6 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.02 0.01 0.02 12 6 -0.01 -0.00 0.00 -0.03 -0.02 0.01 -0.03 -0.02 0.01 13 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 14 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 15 1 -0.01 0.01 0.01 -0.08 0.04 0.07 -0.08 0.04 0.07 16 1 0.01 0.04 0.02 0.04 0.29 0.13 0.04 0.29 0.13 17 1 0.06 0.04 -0.01 0.38 0.24 -0.09 0.38 0.23 -0.09 18 1 0.03 -0.02 -0.03 0.24 -0.14 -0.21 0.24 -0.14 -0.21 19 1 -0.00 -0.02 -0.01 -0.03 -0.20 -0.09 -0.03 -0.19 -0.08 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.34 0.00 -0.31 0.00 -0.00 0.00 0.05 -0.00 0.05 22 1 -0.19 0.46 -0.17 0.00 -0.00 0.00 0.03 -0.06 0.02 23 1 0.19 0.46 0.17 0.00 0.00 0.00 -0.03 -0.06 -0.02 24 1 0.34 0.00 0.31 0.00 0.00 0.00 -0.05 -0.00 -0.05 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.02 -0.01 28 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.02 0.01 -0.02 29 6 0.01 -0.00 -0.00 -0.03 0.02 0.01 0.03 -0.02 -0.01 30 6 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 -0.03 0.01 31 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 32 1 0.01 0.01 -0.01 -0.08 -0.05 0.07 0.08 0.04 -0.07 33 1 -0.01 0.04 -0.02 0.04 -0.29 0.13 -0.04 0.29 -0.13 34 1 -0.06 0.04 0.01 0.38 -0.24 -0.09 -0.38 0.23 0.09 35 1 -0.03 -0.02 0.03 0.24 0.14 -0.21 -0.24 -0.14 0.21 36 1 0.00 -0.02 0.01 -0.03 0.20 -0.09 0.03 -0.19 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Molecular mass: 256.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4502.857485 6213.411188 9859.340990 X 0.999995 -0.000017 -0.003023 Y 0.000017 1.000000 0.000000 Z 0.003023 -0.000000 0.999995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01924 0.01394 0.00878 Rotational constants (GHZ): 0.40080 0.29046 0.18305 Zero-point vibrational energy 780245.8 (Joules/Mol) 186.48321 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.29 35.09 57.82 101.09 110.38 (Kelvin) 111.19 267.70 326.41 331.66 362.24 440.17 441.75 593.21 600.95 600.99 647.41 690.01 738.82 785.06 851.15 902.18 909.37 913.54 942.99 952.24 1028.08 1028.37 1068.86 1084.20 1086.63 1114.90 1173.55 1220.14 1239.67 1241.44 1268.97 1303.03 1313.58 1322.60 1336.26 1360.57 1371.21 1393.33 1393.80 1416.10 1431.57 1432.64 1464.61 1464.81 1484.69 1523.57 1524.35 1586.52 1600.33 1603.88 1666.45 1698.71 1703.66 1715.54 1715.78 1725.44 1745.38 1747.83 1749.00 1780.90 1781.87 1874.99 1880.35 1891.70 1958.89 1964.30 1974.50 1988.18 2020.10 2158.69 2161.78 2165.36 2174.04 2223.31 2224.70 2361.31 2361.79 2371.79 2389.99 2393.92 2395.67 4404.28 4413.95 4566.95 4567.17 4571.69 4575.99 4576.16 4588.07 4589.72 4589.85 4600.58 4600.73 4602.24 4612.06 4614.68 4614.97 Zero-point correction= 0.297180 (Hartree/Particle) Thermal correction to Energy= 0.312502 Thermal correction to Enthalpy= 0.313446 Thermal correction to Gibbs Free Energy= 0.251824 Sum of electronic and zero-point Energies= -771.439092 Sum of electronic and thermal Energies= -771.423771 Sum of electronic and thermal Enthalpies= -771.422826 Sum of electronic and thermal Free Energies= -771.484448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 196.098 61.990 129.694 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.521 Rotational 0.889 2.981 33.977 Vibrational 194.320 56.028 53.196 Vibration 1 0.593 1.985 6.345 Vibration 2 0.593 1.985 6.241 Vibration 3 0.594 1.981 5.250 Vibration 4 0.598 1.968 4.146 Vibration 5 0.599 1.965 3.973 Vibration 6 0.599 1.964 3.959 Vibration 7 0.632 1.859 2.267 Vibration 8 0.651 1.800 1.904 Vibration 9 0.652 1.794 1.875 Vibration 10 0.664 1.760 1.718 Vibration 11 0.696 1.662 1.384 Vibration 12 0.697 1.660 1.378 Vibration 13 0.776 1.444 0.919 Vibration 14 0.781 1.432 0.900 Vibration 15 0.781 1.432 0.900 Vibration 16 0.809 1.361 0.796 Vibration 17 0.836 1.295 0.711 Vibration 18 0.869 1.220 0.625 Vibration 19 0.901 1.149 0.553 Vibration 20 0.949 1.050 0.464 Q Log10(Q) Ln(Q) Total Bot 0.147645-115 -115.830780 -266.710228 Total V=0 0.728404D+21 20.862372 48.037388 Vib (Bot) 0.154138-130 -130.812091 -301.205972 Vib (Bot) 1 0.895273D+01 0.951955 2.191958 Vib (Bot) 2 0.849262D+01 0.929042 2.139197 Vib (Bot) 3 0.514821D+01 0.711656 1.638650 Vib (Bot) 4 0.293517D+01 0.467633 1.076764 Vib (Bot) 5 0.268569D+01 0.429056 0.987938 Vib (Bot) 6 0.266603D+01 0.425865 0.980590 Vib (Bot) 7 0.107718D+01 0.032287 0.074344 Vib (Bot) 8 0.869361D+00 -0.060800 -0.139997 Vib (Bot) 9 0.854225D+00 -0.068427 -0.157560 Vib (Bot) 10 0.774548D+00 -0.110952 -0.255476 Vib (Bot) 11 0.619540D+00 -0.207931 -0.478779 Vib (Bot) 12 0.616933D+00 -0.209762 -0.482995 Vib (Bot) 13 0.428366D+00 -0.368185 -0.847778 Vib (Bot) 14 0.421132D+00 -0.375581 -0.864808 Vib (Bot) 15 0.421093D+00 -0.375622 -0.864902 Vib (Bot) 16 0.381114D+00 -0.418945 -0.964658 Vib (Bot) 17 0.348857D+00 -0.457352 -1.053092 Vib (Bot) 18 0.316202D+00 -0.500036 -1.151375 Vib (Bot) 19 0.288811D+00 -0.539387 -1.241984 Vib (Bot) 20 0.254592D+00 -0.594155 -1.368092 Vib (V=0) 0.760434D+06 5.881061 13.541644 Vib (V=0) 1 0.946668D+01 0.976198 2.247778 Vib (V=0) 2 0.900732D+01 0.954596 2.198038 Vib (V=0) 3 0.567244D+01 0.753770 1.735619 Vib (V=0) 4 0.347745D+01 0.541261 1.246299 Vib (V=0) 5 0.323184D+01 0.509449 1.173051 Vib (V=0) 6 0.321251D+01 0.506845 1.167053 Vib (V=0) 7 0.168757D+01 0.227261 0.523287 Vib (V=0) 8 0.150289D+01 0.176927 0.407390 Vib (V=0) 9 0.148980D+01 0.173128 0.398641 Vib (V=0) 10 0.142191D+01 0.152873 0.352003 Vib (V=0) 11 0.129613D+01 0.112650 0.259386 Vib (V=0) 12 0.129411D+01 0.111970 0.257821 Vib (V=0) 13 0.115841D+01 0.063860 0.147044 Vib (V=0) 14 0.115372D+01 0.062101 0.142993 Vib (V=0) 15 0.115370D+01 0.062092 0.142971 Vib (V=0) 16 0.112869D+01 0.052574 0.121055 Vib (V=0) 17 0.110967D+01 0.045195 0.104066 Vib (V=0) 18 0.109159D+01 0.038061 0.087639 Vib (V=0) 19 0.107742D+01 0.032384 0.074567 Vib (V=0) 20 0.106109D+01 0.025750 0.059293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.161114D+09 8.207132 18.897621 Rotational 0.594537D+07 6.774179 15.598123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012761 0.000003875 0.000007008 2 6 0.000003120 -0.000017904 -0.000001454 3 6 0.000001520 0.000009423 -0.000009940 4 6 -0.000015199 0.000000337 0.000007771 5 6 0.000015060 0.000002055 0.000004659 6 6 -0.000003522 0.000015693 -0.000012515 7 6 -0.000004435 -0.000024094 0.000006956 8 6 0.000008445 0.000017011 0.000002222 9 6 0.000001035 -0.000006570 -0.000015634 10 6 -0.000004030 -0.000001846 0.000000173 11 6 0.000001819 0.000002352 0.000005245 12 6 -0.000002105 0.000005049 -0.000003232 13 6 -0.000005163 -0.000006630 0.000001033 14 6 0.000007089 0.000001651 0.000012754 15 1 -0.000000316 -0.000001558 -0.000001302 16 1 0.000000494 0.000000331 -0.000001220 17 1 0.000002164 -0.000001469 -0.000001061 18 1 0.000000129 -0.000000617 0.000000232 19 1 0.000003088 -0.000000089 -0.000000225 20 1 -0.000004717 0.000000432 0.000002206 21 1 -0.000000027 -0.000003085 0.000001597 22 1 -0.000001712 -0.000000504 -0.000000002 23 1 0.000001643 0.000001002 -0.000000506 24 1 0.000000262 -0.000001970 -0.000000395 25 1 0.000002289 0.000000310 -0.000003133 26 6 0.000008655 -0.000009315 -0.000014386 27 6 0.000005600 0.000016862 -0.000002204 28 6 -0.000005599 -0.000005887 0.000012107 29 6 -0.000000158 -0.000009676 -0.000011003 30 6 0.000002518 0.000014943 -0.000001933 31 6 -0.000006989 -0.000002157 0.000018500 32 1 0.000001367 0.000001371 -0.000002803 33 1 0.000000361 -0.000001497 0.000000084 34 1 0.000000278 0.000001573 0.000000520 35 1 0.000000131 0.000001343 -0.000000439 36 1 -0.000000335 -0.000000745 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024094 RMS 0.000006973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010959 RMS 0.000002624 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 --- 0.00105 0.00112 0.00482 0.00549 0.01193 Eigenvalues --- 0.01612 0.01626 0.01656 0.01731 0.01732 Eigenvalues --- 0.01744 0.01745 0.01844 0.02109 0.02110 Eigenvalues --- 0.02169 0.02373 0.02383 0.02438 0.02454 Eigenvalues --- 0.02459 0.02654 0.02655 0.02748 0.02749 Eigenvalues --- 0.02808 0.02839 0.02840 0.03077 0.03337 Eigenvalues --- 0.03432 0.03769 0.05104 0.05603 0.05680 Eigenvalues --- 0.07244 0.09037 0.10854 0.10959 0.11051 Eigenvalues --- 0.11052 0.11660 0.11662 0.12133 0.12139 Eigenvalues --- 0.12352 0.12500 0.12508 0.12509 0.13043 Eigenvalues --- 0.13043 0.14725 0.15031 0.18658 0.18866 Eigenvalues --- 0.18868 0.19291 0.19350 0.19453 0.19461 Eigenvalues --- 0.19553 0.19621 0.20035 0.20152 0.23183 Eigenvalues --- 0.26599 0.27598 0.29310 0.29333 0.30811 Eigenvalues --- 0.30969 0.33472 0.33477 0.35486 0.35627 Eigenvalues --- 0.35633 0.35714 0.35911 0.35918 0.35932 Eigenvalues --- 0.35933 0.36102 0.36104 0.36112 0.36125 Eigenvalues --- 0.36226 0.36227 0.37361 0.41218 0.41848 Eigenvalues --- 0.41849 0.41968 0.41980 0.44627 0.47025 Eigenvalues --- 0.47043 0.47305 0.47307 0.47488 0.50606 Eigenvalues --- 0.51232 0.51234 Angle between quadratic step and forces= 65.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046986 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88199 -0.00000 0.00000 -0.00002 -0.00002 2.88197 R2 3.06557 -0.00000 0.00000 -0.00004 -0.00004 3.06553 R3 2.07162 0.00000 0.00000 0.00001 0.00001 2.07163 R4 2.84911 0.00001 0.00000 0.00004 0.00004 2.84915 R5 2.62460 -0.00000 0.00000 -0.00001 -0.00001 2.62459 R6 2.63090 0.00000 0.00000 0.00001 0.00001 2.63091 R7 2.65247 0.00001 0.00000 0.00003 0.00003 2.65249 R8 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R9 2.65169 -0.00001 0.00000 -0.00003 -0.00003 2.65166 R10 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R11 2.65247 0.00001 0.00000 0.00003 0.00003 2.65249 R12 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R13 2.62461 -0.00001 0.00000 -0.00002 -0.00002 2.62459 R14 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R15 2.88196 -0.00000 0.00000 0.00001 0.00001 2.88197 R16 2.84911 0.00001 0.00000 0.00004 0.00004 2.84915 R17 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 R18 2.65044 0.00000 0.00000 0.00001 0.00001 2.65045 R19 2.64984 -0.00001 0.00000 -0.00004 -0.00004 2.64981 R20 2.63619 -0.00000 0.00000 -0.00002 -0.00002 2.63617 R21 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R22 2.63878 0.00000 0.00000 0.00002 0.00002 2.63879 R23 2.05434 0.00000 0.00000 0.00000 0.00000 2.05435 R24 2.63797 -0.00000 0.00000 -0.00002 -0.00002 2.63795 R25 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R26 2.63648 0.00000 0.00000 0.00002 0.00002 2.63650 R27 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R28 2.05578 -0.00000 0.00000 -0.00000 -0.00000 2.05578 R29 2.65041 0.00001 0.00000 0.00004 0.00004 2.65045 R30 2.64985 -0.00001 0.00000 -0.00004 -0.00004 2.64981 R31 2.63620 -0.00001 0.00000 -0.00003 -0.00003 2.63617 R32 2.05410 0.00000 0.00000 -0.00000 -0.00000 2.05410 R33 2.63877 0.00001 0.00000 0.00003 0.00003 2.63880 R34 2.05434 0.00000 0.00000 0.00000 0.00000 2.05435 R35 2.63799 -0.00001 0.00000 -0.00003 -0.00003 2.63795 R36 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R37 2.63647 0.00001 0.00000 0.00003 0.00003 2.63650 R38 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R39 2.05578 -0.00000 0.00000 0.00000 0.00000 2.05578 A1 1.49455 -0.00000 0.00000 0.00001 0.00001 1.49456 A2 1.95854 0.00000 0.00000 0.00010 0.00010 1.95864 A3 2.10503 -0.00000 0.00000 -0.00010 -0.00010 2.10493 A4 1.90777 0.00000 0.00000 0.00005 0.00005 1.90782 A5 2.04827 0.00000 0.00000 0.00002 0.00002 2.04829 A6 1.91345 -0.00000 0.00000 -0.00005 -0.00005 1.91340 A7 2.50249 -0.00000 0.00000 0.00001 0.00001 2.50249 A8 1.64538 0.00000 0.00000 0.00001 0.00001 1.64539 A9 2.13512 -0.00000 0.00000 -0.00000 -0.00000 2.13512 A10 2.02398 -0.00000 0.00000 -0.00000 -0.00000 2.02397 A11 2.14750 -0.00000 0.00000 0.00000 0.00000 2.14751 A12 2.11170 0.00000 0.00000 -0.00000 -0.00000 2.11170 A13 2.12394 0.00000 0.00000 0.00000 0.00000 2.12394 A14 2.08365 -0.00000 0.00000 -0.00002 -0.00002 2.08363 A15 2.07558 0.00000 0.00000 0.00002 0.00002 2.07560 A16 2.12394 -0.00000 0.00000 -0.00000 -0.00000 2.12394 A17 2.07558 0.00000 0.00000 0.00002 0.00002 2.07560 A18 2.08365 -0.00000 0.00000 -0.00002 -0.00002 2.08363 A19 2.02398 -0.00000 0.00000 -0.00000 -0.00000 2.02397 A20 2.11171 -0.00000 0.00000 -0.00002 -0.00002 2.11170 A21 2.14748 0.00000 0.00000 0.00002 0.00002 2.14751 A22 2.13511 0.00000 0.00000 0.00001 0.00001 2.13512 A23 1.64540 -0.00000 0.00000 -0.00001 -0.00001 1.64539 A24 2.50250 0.00000 0.00000 -0.00001 -0.00001 2.50249 A25 1.49455 0.00000 0.00000 0.00001 0.00001 1.49456 A26 2.04831 -0.00000 0.00000 -0.00002 -0.00002 2.04829 A27 1.90770 0.00000 0.00000 0.00011 0.00011 1.90782 A28 2.10503 -0.00000 0.00000 -0.00010 -0.00010 2.10493 A29 1.95864 -0.00000 0.00000 0.00001 0.00001 1.95864 A30 1.91340 0.00000 0.00000 0.00001 0.00001 1.91340 A31 2.12169 -0.00001 0.00000 -0.00004 -0.00004 2.12165 A32 2.09467 0.00000 0.00000 0.00004 0.00004 2.09471 A33 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A34 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A35 2.08389 -0.00000 0.00000 -0.00001 -0.00001 2.08388 A36 2.09124 0.00000 0.00000 0.00001 0.00001 2.09124 A37 2.09901 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A38 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A39 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09533 A40 2.08584 -0.00000 0.00000 -0.00000 -0.00000 2.08584 A41 2.09871 -0.00000 0.00000 -0.00001 -0.00001 2.09870 A42 2.09863 0.00000 0.00000 0.00001 0.00001 2.09864 A43 2.09608 -0.00000 0.00000 -0.00000 -0.00000 2.09608 A44 2.09674 0.00000 0.00000 0.00001 0.00001 2.09675 A45 2.09035 -0.00000 0.00000 -0.00001 -0.00001 2.09035 A46 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A47 2.08174 0.00000 0.00000 0.00002 0.00002 2.08176 A48 2.09031 -0.00000 0.00000 -0.00002 -0.00002 2.09029 A49 2.12163 -0.00000 0.00000 0.00001 0.00001 2.12164 A50 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A51 2.06631 -0.00000 0.00000 -0.00001 -0.00001 2.06630 A52 2.10801 0.00000 0.00000 0.00000 0.00000 2.10802 A53 2.08389 -0.00000 0.00000 -0.00001 -0.00001 2.08388 A54 2.09124 0.00000 0.00000 0.00001 0.00001 2.09124 A55 2.09900 0.00000 0.00000 0.00001 0.00001 2.09900 A56 2.08883 0.00000 0.00000 0.00001 0.00001 2.08884 A57 2.09535 -0.00000 0.00000 -0.00002 -0.00002 2.09533 A58 2.08584 -0.00000 0.00000 -0.00001 -0.00001 2.08584 A59 2.09871 -0.00000 0.00000 -0.00001 -0.00001 2.09870 A60 2.09862 0.00000 0.00000 0.00002 0.00002 2.09864 A61 2.09607 0.00000 0.00000 0.00000 0.00000 2.09608 A62 2.09673 0.00000 0.00000 0.00002 0.00002 2.09675 A63 2.09037 -0.00000 0.00000 -0.00002 -0.00002 2.09035 A64 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A65 2.08173 0.00000 0.00000 0.00003 0.00003 2.08176 A66 2.09033 -0.00000 0.00000 -0.00004 -0.00004 2.09029 D1 -3.10737 0.00000 0.00000 0.00060 0.00060 -3.10677 D2 0.05775 -0.00000 0.00000 -0.00012 -0.00012 0.05763 D3 1.27190 0.00000 0.00000 0.00054 0.00054 1.27244 D4 -1.84616 -0.00000 0.00000 -0.00018 -0.00018 -1.84635 D5 -1.02414 0.00000 0.00000 0.00061 0.00061 -1.02353 D6 2.14098 0.00000 0.00000 -0.00012 -0.00012 2.14086 D7 -0.05272 0.00000 0.00000 0.00011 0.00011 -0.05261 D8 -2.18856 0.00000 0.00000 0.00022 0.00022 -2.18834 D9 1.90261 -0.00000 0.00000 0.00013 0.00013 1.90274 D10 1.90252 0.00000 0.00000 0.00023 0.00023 1.90274 D11 -0.23332 0.00000 0.00000 0.00034 0.00034 -0.23299 D12 -2.42534 0.00000 0.00000 0.00024 0.00024 -2.42509 D13 -2.18855 0.00000 0.00000 0.00022 0.00022 -2.18833 D14 1.95879 0.00000 0.00000 0.00033 0.00033 1.95912 D15 -0.23322 0.00000 0.00000 0.00024 0.00024 -0.23298 D16 -0.45613 0.00000 0.00000 0.00007 0.00007 -0.45606 D17 2.72099 0.00000 0.00000 0.00007 0.00007 2.72106 D18 1.32263 -0.00000 0.00000 0.00003 0.00003 1.32266 D19 -1.78344 -0.00000 0.00000 0.00003 0.00003 -1.78341 D20 -2.77126 0.00000 0.00000 0.00007 0.00007 -2.77118 D21 0.40587 0.00000 0.00000 0.00007 0.00007 0.40594 D22 -3.09525 -0.00000 0.00000 -0.00081 -0.00081 -3.09606 D23 0.04136 -0.00000 0.00000 -0.00080 -0.00080 0.04056 D24 0.01857 -0.00000 0.00000 0.00005 0.00005 0.01862 D25 -3.12800 -0.00000 0.00000 0.00006 0.00006 -3.12794 D26 3.09581 0.00000 0.00000 0.00059 0.00059 3.09640 D27 -0.06142 0.00000 0.00000 0.00013 0.00013 -0.06129 D28 -0.02917 0.00000 0.00000 0.00008 0.00008 -0.02909 D29 3.09678 -0.00000 0.00000 -0.00038 -0.00038 3.09640 D30 -0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00014 D31 3.13695 0.00000 0.00000 -0.00002 -0.00002 3.13694 D32 -3.13677 -0.00000 0.00000 -0.00010 -0.00010 -3.13687 D33 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D34 -0.00905 -0.00000 0.00000 0.00002 0.00002 -0.00903 D35 3.13699 -0.00000 0.00000 0.00006 0.00006 3.13706 D36 3.13711 -0.00000 0.00000 -0.00006 -0.00006 3.13706 D37 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 D38 -0.00024 0.00000 0.00000 0.00010 0.00010 -0.00014 D39 -3.13691 -0.00000 0.00000 0.00004 0.00004 -3.13687 D40 3.13688 0.00000 0.00000 0.00006 0.00006 3.13694 D41 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D42 0.01876 -0.00000 0.00000 -0.00015 -0.00015 0.01861 D43 -3.09668 0.00000 0.00000 0.00062 0.00062 -3.09606 D44 -3.12786 0.00000 0.00000 -0.00009 -0.00009 -3.12795 D45 0.03989 0.00000 0.00000 0.00068 0.00068 0.04057 D46 0.05775 -0.00000 0.00000 -0.00012 -0.00012 0.05763 D47 2.14103 -0.00000 0.00000 -0.00016 -0.00016 2.14087 D48 -1.84610 -0.00000 0.00000 -0.00025 -0.00025 -1.84634 D49 -3.10601 -0.00000 0.00000 -0.00077 -0.00077 -3.10678 D50 -1.02273 -0.00000 0.00000 -0.00081 -0.00081 -1.02354 D51 1.27334 -0.00001 0.00000 -0.00090 -0.00090 1.27244 D52 1.32300 0.00000 0.00000 -0.00030 -0.00030 1.32270 D53 -1.78289 -0.00000 0.00000 -0.00047 -0.00047 -1.78336 D54 -0.45578 -0.00000 0.00000 -0.00024 -0.00024 -0.45602 D55 2.72151 -0.00000 0.00000 -0.00041 -0.00041 2.72110 D56 -2.77099 0.00000 0.00000 -0.00016 -0.00016 -2.77115 D57 0.40630 0.00000 0.00000 -0.00032 -0.00032 0.40598 D58 -3.10316 -0.00000 0.00000 -0.00016 -0.00016 -3.10332 D59 0.04816 -0.00000 0.00000 -0.00018 -0.00018 0.04797 D60 0.00330 -0.00000 0.00000 0.00001 0.00001 0.00331 D61 -3.12857 -0.00000 0.00000 -0.00002 -0.00002 -3.12859 D62 3.10249 0.00000 0.00000 0.00016 0.00016 3.10265 D63 -0.03940 0.00000 0.00000 0.00015 0.00015 -0.03925 D64 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D65 3.13677 -0.00000 0.00000 -0.00001 -0.00001 3.13676 D66 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D67 -3.13740 -0.00000 0.00000 -0.00001 -0.00001 -3.13742 D68 3.13158 0.00000 0.00000 0.00002 0.00002 3.13160 D69 -0.00558 0.00000 0.00000 0.00002 0.00002 -0.00556 D70 -0.00166 -0.00000 0.00000 -0.00001 -0.00001 -0.00167 D71 -3.13785 -0.00000 0.00000 -0.00005 -0.00005 -3.13790 D72 3.13548 0.00000 0.00000 0.00000 0.00000 3.13548 D73 -0.00071 -0.00000 0.00000 -0.00004 -0.00004 -0.00075 D74 0.00045 0.00000 0.00000 0.00001 0.00001 0.00046 D75 -3.13583 -0.00000 0.00000 -0.00002 -0.00002 -3.13585 D76 3.13664 0.00000 0.00000 0.00006 0.00006 3.13669 D77 0.00036 0.00000 0.00000 0.00002 0.00002 0.00038 D78 0.00270 -0.00000 0.00000 -0.00001 -0.00001 0.00269 D79 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D80 3.13900 0.00000 0.00000 0.00003 0.00003 3.13902 D81 -0.00229 0.00000 0.00000 0.00003 0.00003 -0.00226 D82 -3.10332 0.00000 0.00000 -0.00000 -0.00000 -3.10332 D83 0.04797 0.00000 0.00000 0.00000 0.00000 0.04797 D84 0.00330 0.00000 0.00000 0.00000 0.00000 0.00331 D85 -3.12859 0.00000 0.00000 0.00000 0.00000 -3.12859 D86 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10265 D87 -0.03924 -0.00000 0.00000 -0.00000 -0.00000 -0.03924 D88 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00453 D89 3.13677 -0.00000 0.00000 -0.00001 -0.00001 3.13676 D90 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D91 -3.13742 0.00000 0.00000 0.00000 0.00000 -3.13742 D92 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D93 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D94 -0.00166 -0.00000 0.00000 -0.00001 -0.00001 -0.00166 D95 -3.13791 0.00000 0.00000 0.00001 0.00001 -3.13790 D96 3.13549 -0.00000 0.00000 -0.00001 -0.00001 3.13548 D97 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D98 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D99 -3.13588 0.00000 0.00000 0.00003 0.00003 -3.13585 D100 3.13671 -0.00000 0.00000 -0.00002 -0.00002 3.13669 D101 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D102 0.00269 0.00000 0.00000 0.00000 0.00000 0.00269 D103 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D104 3.13904 -0.00000 0.00000 -0.00002 -0.00002 3.13902 D105 -0.00224 -0.00000 0.00000 -0.00002 -0.00002 -0.00226 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002042 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-2.145509D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5251 -DE/DX = 0.0 ! ! R2 R(1,8) 1.6222 -DE/DX = 0.0 ! ! R3 R(1,25) 1.0963 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5077 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3889 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3922 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4036 -DE/DX = 0.0 ! ! R8 R(3,24) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4032 -DE/DX = 0.0 ! ! R10 R(4,23) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4036 -DE/DX = 0.0 ! ! R12 R(5,22) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3889 -DE/DX = 0.0 ! ! R14 R(6,21) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5251 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5077 -DE/DX = 0.0 ! ! R17 R(8,20) 1.0963 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4026 -DE/DX = 0.0 ! ! R19 R(9,14) 1.4022 -DE/DX = 0.0 ! ! R20 R(10,11) 1.395 -DE/DX = 0.0 ! ! R21 R(10,19) 1.087 -DE/DX = 0.0 ! ! R22 R(11,12) 1.3964 -DE/DX = 0.0 ! ! R23 R(11,18) 1.0871 -DE/DX = 0.0 ! ! R24 R(12,13) 1.3959 -DE/DX = 0.0 ! ! R25 R(12,17) 1.0868 -DE/DX = 0.0 ! ! R26 R(13,14) 1.3952 -DE/DX = 0.0 ! ! R27 R(13,16) 1.0871 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0879 -DE/DX = 0.0 ! ! R29 R(26,27) 1.4026 -DE/DX = 0.0 ! ! R30 R(26,31) 1.4022 -DE/DX = 0.0 ! ! R31 R(27,28) 1.395 -DE/DX = 0.0 ! ! R32 R(27,36) 1.087 -DE/DX = 0.0 ! ! R33 R(28,29) 1.3964 -DE/DX = 0.0 ! ! R34 R(28,35) 1.0871 -DE/DX = 0.0 ! ! R35 R(29,30) 1.3959 -DE/DX = 0.0 ! ! R36 R(29,34) 1.0868 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3952 -DE/DX = 0.0 ! ! R38 R(30,33) 1.0871 -DE/DX = 0.0 ! ! R39 R(31,32) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,8) 85.6322 -DE/DX = 0.0 ! ! A2 A(2,1,25) 112.222 -DE/DX = 0.0 ! ! A3 A(2,1,26) 120.6035 -DE/DX = 0.0 ! ! A4 A(8,1,25) 109.3099 -DE/DX = 0.0 ! ! A5 A(8,1,26) 117.3586 -DE/DX = 0.0 ! ! A6 A(25,1,26) 109.6299 -DE/DX = 0.0 ! ! A7 A(1,2,3) 143.3823 -DE/DX = 0.0 ! ! A8 A(1,2,7) 94.274 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.3332 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.9652 -DE/DX = 0.0 ! ! A11 A(2,3,24) 123.043 -DE/DX = 0.0 ! ! A12 A(4,3,24) 120.9912 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.693 -DE/DX = 0.0 ! ! A14 A(3,4,23) 119.3834 -DE/DX = 0.0 ! ! A15 A(5,4,23) 118.9231 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.693 -DE/DX = 0.0 ! ! A17 A(4,5,22) 118.9231 -DE/DX = 0.0 ! ! A18 A(6,5,22) 119.3834 -DE/DX = 0.0 ! ! A19 A(5,6,7) 115.9652 -DE/DX = 0.0 ! ! A20 A(5,6,21) 120.9912 -DE/DX = 0.0 ! ! A21 A(7,6,21) 123.043 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.3332 -DE/DX = 0.0 ! ! A23 A(2,7,8) 94.2739 -DE/DX = 0.0 ! ! A24 A(6,7,8) 143.3823 -DE/DX = 0.0 ! ! A25 A(1,8,7) 85.6323 -DE/DX = 0.0 ! ! A26 A(1,8,9) 117.3586 -DE/DX = 0.0 ! ! A27 A(1,8,20) 109.3098 -DE/DX = 0.0 ! ! A28 A(7,8,9) 120.6036 -DE/DX = 0.0 ! ! A29 A(7,8,20) 112.222 -DE/DX = 0.0 ! ! A30 A(9,8,20) 109.6299 -DE/DX = 0.0 ! ! A31 A(8,9,10) 121.5613 -DE/DX = 0.0 ! ! A32 A(8,9,14) 120.018 -DE/DX = 0.0 ! ! A33 A(10,9,14) 118.3903 -DE/DX = 0.0 ! ! A34 A(9,10,11) 120.7804 -DE/DX = 0.0 ! ! A35 A(9,10,19) 119.3978 -DE/DX = 0.0 ! ! A36 A(11,10,19) 119.8195 -DE/DX = 0.0 ! ! A37 A(10,11,12) 120.264 -DE/DX = 0.0 ! ! A38 A(10,11,18) 119.6817 -DE/DX = 0.0 ! ! A39 A(12,11,18) 120.0538 -DE/DX = 0.0 ! ! A40 A(11,12,13) 119.5096 -DE/DX = 0.0 ! ! A41 A(11,12,17) 120.2465 -DE/DX = 0.0 ! ! A42 A(13,12,17) 120.2431 -DE/DX = 0.0 ! ! A43 A(12,13,14) 120.0963 -DE/DX = 0.0 ! ! A44 A(12,13,16) 120.1351 -DE/DX = 0.0 ! ! A45 A(14,13,16) 119.768 -DE/DX = 0.0 ! ! A46 A(9,14,13) 120.9589 -DE/DX = 0.0 ! ! A47 A(9,14,15) 119.2762 -DE/DX = 0.0 ! ! A48 A(13,14,15) 119.7649 -DE/DX = 0.0 ! ! A49 A(1,26,27) 121.5612 -DE/DX = 0.0 ! ! A50 A(1,26,31) 120.0182 -DE/DX = 0.0 ! ! A51 A(27,26,31) 118.3903 -DE/DX = 0.0 ! ! A52 A(26,27,28) 120.7804 -DE/DX = 0.0 ! ! A53 A(26,27,36) 119.3978 -DE/DX = 0.0 ! ! A54 A(28,27,36) 119.8194 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.264 -DE/DX = 0.0 ! ! A56 A(27,28,35) 119.6817 -DE/DX = 0.0 ! ! A57 A(29,28,35) 120.0538 -DE/DX = 0.0 ! ! A58 A(28,29,30) 119.5096 -DE/DX = 0.0 ! ! A59 A(28,29,34) 120.2465 -DE/DX = 0.0 ! ! A60 A(30,29,34) 120.2431 -DE/DX = 0.0 ! ! A61 A(29,30,31) 120.0963 -DE/DX = 0.0 ! ! A62 A(29,30,33) 120.1351 -DE/DX = 0.0 ! ! A63 A(31,30,33) 119.768 -DE/DX = 0.0 ! ! A64 A(26,31,30) 120.9589 -DE/DX = 0.0 ! ! A65 A(26,31,32) 119.2762 -DE/DX = 0.0 ! ! A66 A(30,31,32) 119.7649 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -178.0049 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 3.3017 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) 72.9055 -DE/DX = 0.0 ! ! D4 D(25,1,2,7) -105.7879 -DE/DX = 0.0 ! ! D5 D(26,1,2,3) -58.6442 -DE/DX = 0.0 ! ! D6 D(26,1,2,7) 122.6624 -DE/DX = 0.0 ! ! D7 D(2,1,8,7) -3.0142 -DE/DX = 0.0 ! ! D8 D(2,1,8,9) -125.3824 -DE/DX = 0.0 ! ! D9 D(2,1,8,20) 109.0191 -DE/DX = 0.0 ! ! D10 D(25,1,8,7) 109.0192 -DE/DX = 0.0 ! ! D11 D(25,1,8,9) -13.3491 -DE/DX = 0.0 ! ! D12 D(25,1,8,20) -138.9476 -DE/DX = 0.0 ! ! D13 D(26,1,8,7) -125.3823 -DE/DX = 0.0 ! ! D14 D(26,1,8,9) 112.2495 -DE/DX = 0.0 ! ! D15 D(26,1,8,20) -13.349 -DE/DX = 0.0 ! ! D16 D(2,1,26,27) -26.1302 -DE/DX = 0.0 ! ! D17 D(2,1,26,31) 155.9054 -DE/DX = 0.0 ! ! D18 D(8,1,26,27) 75.7827 -DE/DX = 0.0 ! ! D19 D(8,1,26,31) -102.1816 -DE/DX = 0.0 ! ! D20 D(25,1,26,27) -158.7771 -DE/DX = 0.0 ! ! D21 D(25,1,26,31) 23.2585 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -177.3913 -DE/DX = 0.0 ! ! D23 D(1,2,3,24) 2.3241 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 1.0666 -DE/DX = 0.0 ! ! D25 D(7,2,3,24) -179.218 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 177.4107 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -3.5118 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -1.667 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 177.4105 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.0079 -DE/DX = 0.0 ! ! D31 D(2,3,4,23) 179.7332 -DE/DX = 0.0 ! ! D32 D(24,3,4,5) -179.7296 -DE/DX = 0.0 ! ! D33 D(24,3,4,23) 0.0115 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.5176 -DE/DX = 0.0 ! ! D35 D(3,4,5,22) 179.7401 -DE/DX = 0.0 ! ! D36 D(23,4,5,6) 179.7401 -DE/DX = 0.0 ! ! D37 D(23,4,5,22) -0.0021 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.0079 -DE/DX = 0.0 ! ! D39 D(4,5,6,21) -179.7295 -DE/DX = 0.0 ! ! D40 D(22,5,6,7) 179.7332 -DE/DX = 0.0 ! ! D41 D(22,5,6,21) 0.0116 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) 1.0666 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) -177.391 -DE/DX = 0.0 ! ! D44 D(21,6,7,2) -179.2181 -DE/DX = 0.0 ! ! D45 D(21,6,7,8) 2.3243 -DE/DX = 0.0 ! ! D46 D(2,7,8,1) 3.3017 -DE/DX = 0.0 ! ! D47 D(2,7,8,9) 122.6625 -DE/DX = 0.0 ! ! D48 D(2,7,8,20) -105.7877 -DE/DX = 0.0 ! ! D49 D(6,7,8,1) -178.0052 -DE/DX = 0.0 ! ! D50 D(6,7,8,9) -58.6443 -DE/DX = 0.0 ! ! D51 D(6,7,8,20) 72.9054 -DE/DX = 0.0 ! ! D52 D(1,8,9,10) 75.7851 -DE/DX = 0.0 ! ! D53 D(1,8,9,14) -102.1791 -DE/DX = 0.0 ! ! D54 D(7,8,9,10) -26.128 -DE/DX = 0.0 ! ! D55 D(7,8,9,14) 155.9078 -DE/DX = 0.0 ! ! D56 D(20,8,9,10) -158.775 -DE/DX = 0.0 ! ! D57 D(20,8,9,14) 23.2608 -DE/DX = 0.0 ! ! D58 D(8,9,10,11) -177.8069 -DE/DX = 0.0 ! ! D59 D(8,9,10,19) 2.7487 -DE/DX = 0.0 ! ! D60 D(14,9,10,11) 0.1894 -DE/DX = 0.0 ! ! D61 D(14,9,10,19) -179.255 -DE/DX = 0.0 ! ! D62 D(8,9,14,13) 177.7688 -DE/DX = 0.0 ! ! D63 D(8,9,14,15) -2.2487 -DE/DX = 0.0 ! ! D64 D(10,9,14,13) -0.2594 -DE/DX = 0.0 ! ! D65 D(10,9,14,15) 179.7231 -DE/DX = 0.0 ! ! D66 D(9,10,11,12) -0.0144 -DE/DX = 0.0 ! ! D67 D(9,10,11,18) -179.7607 -DE/DX = 0.0 ! ! D68 D(19,10,11,12) 179.4277 -DE/DX = 0.0 ! ! D69 D(19,10,11,18) -0.3186 -DE/DX = 0.0 ! ! D70 D(10,11,12,13) -0.0954 -DE/DX = 0.0 ! ! D71 D(10,11,12,17) -179.7883 -DE/DX = 0.0 ! ! D72 D(18,11,12,13) 179.6499 -DE/DX = 0.0 ! ! D73 D(18,11,12,17) -0.0429 -DE/DX = 0.0 ! ! D74 D(11,12,13,14) 0.0263 -DE/DX = 0.0 ! ! D75 D(11,12,13,16) -179.6711 -DE/DX = 0.0 ! ! D76 D(17,12,13,14) 179.7192 -DE/DX = 0.0 ! ! D77 D(17,12,13,16) 0.0217 -DE/DX = 0.0 ! ! D78 D(12,13,14,9) 0.1542 -DE/DX = 0.0 ! ! D79 D(12,13,14,15) -179.8282 -DE/DX = 0.0 ! ! D80 D(16,13,14,9) 179.8527 -DE/DX = 0.0 ! ! D81 D(16,13,14,15) -0.1297 -DE/DX = 0.0 ! ! D82 D(1,26,27,28) -177.8071 -DE/DX = 0.0 ! ! D83 D(1,26,27,36) 2.7486 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.1894 -DE/DX = 0.0 ! ! D85 D(31,26,27,36) -179.255 -DE/DX = 0.0 ! ! D86 D(1,26,31,30) 177.769 -DE/DX = 0.0 ! ! D87 D(1,26,31,32) -2.2485 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.2594 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 179.7232 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.0144 -DE/DX = 0.0 ! ! D91 D(26,27,28,35) -179.7607 -DE/DX = 0.0 ! ! D92 D(36,27,28,29) 179.4276 -DE/DX = 0.0 ! ! D93 D(36,27,28,35) -0.3187 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.0954 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.7882 -DE/DX = 0.0 ! ! D96 D(35,28,29,30) 179.65 -DE/DX = 0.0 ! ! D97 D(35,28,29,34) -0.0429 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.0263 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.6712 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) 179.7192 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.0217 -DE/DX = 0.0 ! ! D102 D(29,30,31,26) 0.1541 -DE/DX = 0.0 ! ! D103 D(29,30,31,32) -179.8283 -DE/DX = 0.0 ! ! D104 D(33,30,31,26) 179.8527 -DE/DX = 0.0 ! ! D105 D(33,30,31,32) -0.1297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.788740D-02 0.200478D-01 0.668722D-01 x 0.880852D-03 0.223890D-02 0.746818D-02 y -0.174133D-03 -0.442602D-03 -0.147636D-02 z 0.783613D-02 0.199174D-01 0.664375D-01 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 0.197999D+03 0.293405D+02 0.326457D+02 aniso 0.108682D+03 0.161050D+02 0.179193D+02 xx 0.169122D+03 0.250613D+02 0.278845D+02 yx 0.510365D+02 0.756283D+01 0.841479D+01 yy 0.187499D+03 0.277845D+02 0.309144D+02 zx 0.741109D+01 0.109821D+01 0.122192D+01 zy -0.550064D+01 -0.815111D+00 -0.906934D+00 zz 0.237377D+03 0.351756D+02 0.391381D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03942289 -0.05544032 0.26569423 6 -0.26999732 0.08998509 3.13476175 6 1.12183249 0.22289051 5.35594984 6 -0.28027347 0.21058970 7.60751211 6 -2.92832915 0.07205695 7.59890112 6 -4.31050545 -0.04084726 5.33783214 6 -2.89911596 -0.00633642 3.12528769 6 -3.10427904 0.00884713 0.25067618 6 -4.45138758 -2.09531157 -1.11872060 6 -4.65313078 -4.52351629 -0.07566770 6 -5.83119298 -6.47007730 -1.40704349 6 -6.83075052 -6.02398529 -3.80809287 6 -6.64591355 -3.61423754 -4.86537084 6 -5.46907702 -1.67052405 -3.52818885 1 -5.33536693 0.20487177 -4.35960819 1 -7.42635851 -3.24307224 -6.72897152 1 -7.75423904 -7.53918235 -4.84210719 1 -5.97538246 -8.33758436 -0.56326719 1 -3.89546100 -4.88146848 1.79972926 1 -3.74731523 1.83788089 -0.47923905 1 -6.36208843 -0.13947538 5.35612573 1 -3.92848483 0.06009856 9.39344864 1 0.70400869 0.30249476 9.40851149 1 3.17320566 0.32239042 5.38798013 1 0.60980107 -1.91556499 -0.37465955 6 1.32006424 1.98481025 -1.18571375 6 1.51220008 4.45797881 -0.25232918 6 2.70259515 6.34247015 -1.65988515 6 3.72433774 5.78804499 -4.02879676 6 3.54924752 3.33262638 -4.97707633 6 2.36000987 1.45127379 -3.56385169 1 2.23392498 -0.46004983 -4.31029791 1 4.34685249 2.87745762 -6.81460698 1 4.65731237 7.25503211 -5.12211348 1 2.83898712 8.24646813 -0.90059999 1 0.73715963 4.90053877 1.59774815 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.788740D-02 0.200478D-01 0.668722D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.788740D-02 0.200478D-01 0.668722D-01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.197999D+03 0.293405D+02 0.326457D+02 aniso 0.108682D+03 0.161050D+02 0.179193D+02 xx 0.168455D+03 0.249625D+02 0.277745D+02 yx 0.513349D+02 0.760705D+01 0.846399D+01 yy 0.187407D+03 0.277709D+02 0.308993D+02 zx -0.148205D+01 -0.219617D+00 -0.244357D+00 zy 0.135487D+01 0.200771D+00 0.223388D+00 zz 0.238135D+03 0.352880D+02 0.392632D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-48\Freq\RB3LYP\6-31G(d)\C20H16\AVANAARTSEN\07-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C20H16\\0,1\C,-0.0050655552,-0.0324604441,0.1413674139\C,0.0433 334481,0.0108067898,1.6650680449\C,0.9066041076,0.0560812662,2.7521278 509\C,0.3023375936,0.0223512476,4.0185751454\C,-1.0907856923,-0.052571 7247,4.168923475\C,-1.9513236678,-0.0867923628,3.0605599742\C,-1.33985 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