Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513611/Gau-24111.inp" -scrdir="/scratch/webmo-13362/513611/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24112. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C15H31B pentyne + HB(siamyl)2 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.70456 0.60816 -1.22692 C -1.90273 -0.27535 -1.62114 C -2.60728 0.33282 -2.84806 C -2.15459 1.43939 -3.38102 B -2.87287 2.0594 -4.63185 C -4.13411 1.3522 -5.24344 C -5.2441 1.27163 -4.17899 H -4.88596 0.69942 -3.32319 H -5.51224 2.27781 -3.85679 H -6.11974 0.78065 -4.6036 C -4.6401 2.16065 -6.45256 C -5.87724 1.46697 -7.05247 H -6.23538 2.03918 -7.90827 H -5.6091 0.46079 -7.37467 H -6.66288 1.40994 -6.29906 C -3.53012 2.24122 -7.517 H -3.88825 2.81343 -8.37281 H -2.65448 2.7322 -7.0924 H -3.26198 1.23504 -7.83921 H -4.90824 3.16682 -6.13036 H -3.86597 0.34603 -5.56564 C -2.32991 3.38661 -5.27108 C -0.87951 3.17333 -5.74272 H -0.85232 2.37514 -6.4845 H -0.50255 4.09477 -6.18651 H -0.25708 2.89913 -4.89096 C -2.36834 4.51433 -4.22305 C -3.81874 4.72761 -3.75141 H -3.84593 5.5258 -3.00962 H -4.44117 5.0018 -4.60317 H -4.1957 3.80617 -3.30761 C -1.48894 4.12693 -3.01965 H -1.51613 4.92513 -2.27786 H -1.86589 3.2055 -2.57585 H -0.46235 3.97598 -3.35347 H -1.99138 5.43577 -4.66685 H -2.95235 3.6608 -6.12284 H -1.27895 1.93037 -2.95641 H -3.48292 -0.15817 -3.27267 H -1.55052 -1.27782 -1.86425 H -2.6043 -0.32867 -0.78864 H -1.05676 1.61063 -0.98381 H -0.00298 0.66149 -2.05942 H 0.84805 0.62534 0.27902 H -0.70158 -0.05332 0.83249 H 0.3522 -1.00247 -0.24311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,45) 1.09 estimate D2E/DX2 ! ! R3 R(1,46) 1.09 estimate D2E/DX2 ! ! R4 R(1,47) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,43) 1.09 estimate D2E/DX2 ! ! R7 R(2,44) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,41) 1.09 estimate D2E/DX2 ! ! R10 R(3,42) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.309 estimate D2E/DX2 ! ! R12 R(4,40) 1.09 estimate D2E/DX2 ! ! R13 R(5,6) 1.57 estimate D2E/DX2 ! ! R14 R(5,39) 1.09 estimate D2E/DX2 ! ! R15 R(6,7) 1.57 estimate D2E/DX2 ! ! R16 R(6,23) 1.57 estimate D2E/DX2 ! ! R17 R(7,8) 1.54 estimate D2E/DX2 ! ! R18 R(7,12) 1.54 estimate D2E/DX2 ! ! R19 R(7,22) 1.09 estimate D2E/DX2 ! ! R20 R(8,9) 1.09 estimate D2E/DX2 ! ! R21 R(8,10) 1.09 estimate D2E/DX2 ! ! R22 R(8,11) 1.09 estimate D2E/DX2 ! ! R23 R(12,13) 1.54 estimate D2E/DX2 ! ! R24 R(12,17) 1.54 estimate D2E/DX2 ! ! R25 R(12,21) 1.09 estimate D2E/DX2 ! ! R26 R(13,14) 1.09 estimate D2E/DX2 ! ! R27 R(13,15) 1.09 estimate D2E/DX2 ! ! R28 R(13,16) 1.09 estimate D2E/DX2 ! ! R29 R(17,18) 1.09 estimate D2E/DX2 ! ! R30 R(17,19) 1.09 estimate D2E/DX2 ! ! R31 R(17,20) 1.09 estimate D2E/DX2 ! ! R32 R(23,24) 1.54 estimate D2E/DX2 ! ! R33 R(23,28) 1.54 estimate D2E/DX2 ! ! R34 R(23,38) 1.09 estimate D2E/DX2 ! ! R35 R(24,25) 1.09 estimate D2E/DX2 ! ! R36 R(24,26) 1.09 estimate D2E/DX2 ! ! R37 R(24,27) 1.09 estimate D2E/DX2 ! ! R38 R(28,29) 1.54 estimate D2E/DX2 ! ! R39 R(28,33) 1.54 estimate D2E/DX2 ! ! R40 R(28,37) 1.09 estimate D2E/DX2 ! ! R41 R(29,30) 1.09 estimate D2E/DX2 ! ! R42 R(29,31) 1.09 estimate D2E/DX2 ! ! R43 R(29,32) 1.09 estimate D2E/DX2 ! ! R44 R(33,34) 1.09 estimate D2E/DX2 ! ! R45 R(33,35) 1.09 estimate D2E/DX2 ! ! R46 R(33,36) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,45) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,46) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,47) 109.4712 estimate D2E/DX2 ! ! A4 A(45,1,46) 109.4712 estimate D2E/DX2 ! ! A5 A(45,1,47) 109.4712 estimate D2E/DX2 ! ! A6 A(46,1,47) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,43) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,44) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,43) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,44) 109.4712 estimate D2E/DX2 ! ! A12 A(43,2,44) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,41) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,42) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,41) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,42) 109.4712 estimate D2E/DX2 ! ! A18 A(41,3,42) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,40) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,40) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A23 A(4,5,39) 120.0 estimate D2E/DX2 ! ! A24 A(6,5,39) 120.0 estimate D2E/DX2 ! ! A25 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A26 A(5,6,23) 120.0 estimate D2E/DX2 ! ! A27 A(7,6,23) 120.0 estimate D2E/DX2 ! ! A28 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A29 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A30 A(6,7,22) 109.4712 estimate D2E/DX2 ! ! A31 A(8,7,12) 109.4712 estimate D2E/DX2 ! ! A32 A(8,7,22) 109.4712 estimate D2E/DX2 ! ! A33 A(12,7,22) 109.4712 estimate D2E/DX2 ! ! A34 A(7,8,9) 109.4712 estimate D2E/DX2 ! ! A35 A(7,8,10) 109.4712 estimate D2E/DX2 ! ! A36 A(7,8,11) 109.4712 estimate D2E/DX2 ! ! A37 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A38 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A39 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A40 A(7,12,13) 109.4712 estimate D2E/DX2 ! ! A41 A(7,12,17) 109.4712 estimate D2E/DX2 ! ! A42 A(7,12,21) 109.4712 estimate D2E/DX2 ! ! A43 A(13,12,17) 109.4712 estimate D2E/DX2 ! ! A44 A(13,12,21) 109.4712 estimate D2E/DX2 ! ! A45 A(17,12,21) 109.4712 estimate D2E/DX2 ! ! A46 A(12,13,14) 109.4712 estimate D2E/DX2 ! ! A47 A(12,13,15) 109.4712 estimate D2E/DX2 ! ! A48 A(12,13,16) 109.4712 estimate D2E/DX2 ! ! A49 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A50 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A51 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A52 A(12,17,18) 109.4712 estimate D2E/DX2 ! ! A53 A(12,17,19) 109.4712 estimate D2E/DX2 ! ! A54 A(12,17,20) 109.4712 estimate D2E/DX2 ! ! A55 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A56 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A57 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! A58 A(6,23,24) 109.4712 estimate D2E/DX2 ! ! A59 A(6,23,28) 109.4712 estimate D2E/DX2 ! ! A60 A(6,23,38) 109.4712 estimate D2E/DX2 ! ! A61 A(24,23,28) 109.4712 estimate D2E/DX2 ! ! A62 A(24,23,38) 109.4712 estimate D2E/DX2 ! ! A63 A(28,23,38) 109.4712 estimate D2E/DX2 ! ! A64 A(23,24,25) 109.4712 estimate D2E/DX2 ! ! A65 A(23,24,26) 109.4712 estimate D2E/DX2 ! ! A66 A(23,24,27) 109.4712 estimate D2E/DX2 ! ! A67 A(25,24,26) 109.4712 estimate D2E/DX2 ! ! A68 A(25,24,27) 109.4712 estimate D2E/DX2 ! ! A69 A(26,24,27) 109.4712 estimate D2E/DX2 ! ! A70 A(23,28,29) 109.4712 estimate D2E/DX2 ! ! A71 A(23,28,33) 109.4712 estimate D2E/DX2 ! ! A72 A(23,28,37) 109.4712 estimate D2E/DX2 ! ! A73 A(29,28,33) 109.4712 estimate D2E/DX2 ! ! A74 A(29,28,37) 109.4712 estimate D2E/DX2 ! ! A75 A(33,28,37) 109.4712 estimate D2E/DX2 ! ! A76 A(28,29,30) 109.4712 estimate D2E/DX2 ! ! A77 A(28,29,31) 109.4712 estimate D2E/DX2 ! ! A78 A(28,29,32) 109.4712 estimate D2E/DX2 ! ! A79 A(30,29,31) 109.4712 estimate D2E/DX2 ! ! A80 A(30,29,32) 109.4712 estimate D2E/DX2 ! ! A81 A(31,29,32) 109.4712 estimate D2E/DX2 ! ! A82 A(28,33,34) 109.4712 estimate D2E/DX2 ! ! A83 A(28,33,35) 109.4712 estimate D2E/DX2 ! ! A84 A(28,33,36) 109.4712 estimate D2E/DX2 ! ! A85 A(34,33,35) 109.4712 estimate D2E/DX2 ! ! A86 A(34,33,36) 109.4712 estimate D2E/DX2 ! ! A87 A(35,33,36) 109.4712 estimate D2E/DX2 ! ! D1 D(45,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(45,1,2,43) -60.0 estimate D2E/DX2 ! ! D3 D(45,1,2,44) 60.0 estimate D2E/DX2 ! ! D4 D(46,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(46,1,2,43) 60.0 estimate D2E/DX2 ! ! D6 D(46,1,2,44) 180.0 estimate D2E/DX2 ! ! D7 D(47,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(47,1,2,43) 180.0 estimate D2E/DX2 ! ! D9 D(47,1,2,44) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,41) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,42) 60.0 estimate D2E/DX2 ! ! D13 D(43,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(43,2,3,41) 180.0 estimate D2E/DX2 ! ! D15 D(43,2,3,42) -60.0 estimate D2E/DX2 ! ! D16 D(44,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(44,2,3,41) 60.0 estimate D2E/DX2 ! ! D18 D(44,2,3,42) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,4,40) 180.0 estimate D2E/DX2 ! ! D21 D(41,3,4,5) -120.0 estimate D2E/DX2 ! ! D22 D(41,3,4,40) 60.0 estimate D2E/DX2 ! ! D23 D(42,3,4,5) 120.0 estimate D2E/DX2 ! ! D24 D(42,3,4,40) -60.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(3,4,5,39) 0.0 estimate D2E/DX2 ! ! D27 D(40,4,5,6) 0.0 estimate D2E/DX2 ! ! D28 D(40,4,5,39) -180.0 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,6,23) 180.0 estimate D2E/DX2 ! ! D31 D(39,5,6,7) 180.0 estimate D2E/DX2 ! ! D32 D(39,5,6,23) 0.0 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 60.0 estimate D2E/DX2 ! ! D34 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D35 D(5,6,7,22) -60.0 estimate D2E/DX2 ! ! D36 D(23,6,7,8) -120.0 estimate D2E/DX2 ! ! D37 D(23,6,7,12) 0.0 estimate D2E/DX2 ! ! D38 D(23,6,7,22) 120.0 estimate D2E/DX2 ! ! D39 D(5,6,23,24) 60.0 estimate D2E/DX2 ! ! D40 D(5,6,23,28) -60.0 estimate D2E/DX2 ! ! D41 D(5,6,23,38) 180.0 estimate D2E/DX2 ! ! D42 D(7,6,23,24) -120.0 estimate D2E/DX2 ! ! D43 D(7,6,23,28) 120.0 estimate D2E/DX2 ! ! D44 D(7,6,23,38) 0.0 estimate D2E/DX2 ! ! D45 D(6,7,8,9) -60.0 estimate D2E/DX2 ! ! D46 D(6,7,8,10) 60.0 estimate D2E/DX2 ! ! D47 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D48 D(12,7,8,9) -180.0 estimate D2E/DX2 ! ! D49 D(12,7,8,10) -60.0 estimate D2E/DX2 ! ! D50 D(12,7,8,11) 60.0 estimate D2E/DX2 ! ! D51 D(22,7,8,9) 60.0 estimate D2E/DX2 ! ! D52 D(22,7,8,10) -180.0 estimate D2E/DX2 ! ! D53 D(22,7,8,11) -60.0 estimate D2E/DX2 ! ! D54 D(6,7,12,13) 180.0 estimate D2E/DX2 ! ! D55 D(6,7,12,17) 60.0 estimate D2E/DX2 ! ! D56 D(6,7,12,21) -60.0 estimate D2E/DX2 ! ! D57 D(8,7,12,13) -60.0 estimate D2E/DX2 ! ! D58 D(8,7,12,17) 180.0 estimate D2E/DX2 ! ! D59 D(8,7,12,21) 60.0 estimate D2E/DX2 ! ! D60 D(22,7,12,13) 60.0 estimate D2E/DX2 ! ! D61 D(22,7,12,17) -60.0 estimate D2E/DX2 ! ! D62 D(22,7,12,21) 180.0 estimate D2E/DX2 ! ! D63 D(7,12,13,14) -180.0 estimate D2E/DX2 ! ! D64 D(7,12,13,15) -60.0 estimate D2E/DX2 ! ! D65 D(7,12,13,16) 60.0 estimate D2E/DX2 ! ! D66 D(17,12,13,14) -60.0 estimate D2E/DX2 ! ! D67 D(17,12,13,15) 60.0 estimate D2E/DX2 ! ! D68 D(17,12,13,16) 180.0 estimate D2E/DX2 ! ! D69 D(21,12,13,14) 60.0 estimate D2E/DX2 ! ! D70 D(21,12,13,15) 180.0 estimate D2E/DX2 ! ! D71 D(21,12,13,16) -60.0 estimate D2E/DX2 ! ! D72 D(7,12,17,18) 180.0 estimate D2E/DX2 ! ! D73 D(7,12,17,19) -60.0 estimate D2E/DX2 ! ! D74 D(7,12,17,20) 60.0 estimate D2E/DX2 ! ! D75 D(13,12,17,18) 60.0 estimate D2E/DX2 ! ! D76 D(13,12,17,19) 180.0 estimate D2E/DX2 ! ! D77 D(13,12,17,20) -60.0 estimate D2E/DX2 ! ! D78 D(21,12,17,18) -60.0 estimate D2E/DX2 ! ! D79 D(21,12,17,19) 60.0 estimate D2E/DX2 ! ! D80 D(21,12,17,20) 180.0 estimate D2E/DX2 ! ! D81 D(6,23,24,25) 60.0 estimate D2E/DX2 ! ! D82 D(6,23,24,26) 180.0 estimate D2E/DX2 ! ! D83 D(6,23,24,27) -60.0 estimate D2E/DX2 ! ! D84 D(28,23,24,25) 180.0 estimate D2E/DX2 ! ! D85 D(28,23,24,26) -60.0 estimate D2E/DX2 ! ! D86 D(28,23,24,27) 60.0 estimate D2E/DX2 ! ! D87 D(38,23,24,25) -60.0 estimate D2E/DX2 ! ! D88 D(38,23,24,26) 60.0 estimate D2E/DX2 ! ! D89 D(38,23,24,27) 180.0 estimate D2E/DX2 ! ! D90 D(6,23,28,29) -60.0 estimate D2E/DX2 ! ! D91 D(6,23,28,33) 60.0 estimate D2E/DX2 ! ! D92 D(6,23,28,37) 180.0 estimate D2E/DX2 ! ! D93 D(24,23,28,29) 180.0 estimate D2E/DX2 ! ! D94 D(24,23,28,33) -60.0 estimate D2E/DX2 ! ! D95 D(24,23,28,37) 60.0 estimate D2E/DX2 ! ! D96 D(38,23,28,29) 60.0 estimate D2E/DX2 ! ! D97 D(38,23,28,33) -180.0 estimate D2E/DX2 ! ! D98 D(38,23,28,37) -60.0 estimate D2E/DX2 ! ! D99 D(23,28,29,30) 180.0 estimate D2E/DX2 ! ! D100 D(23,28,29,31) -60.0 estimate D2E/DX2 ! ! D101 D(23,28,29,32) 60.0 estimate D2E/DX2 ! ! D102 D(33,28,29,30) 60.0 estimate D2E/DX2 ! ! D103 D(33,28,29,31) 180.0 estimate D2E/DX2 ! ! D104 D(33,28,29,32) -60.0 estimate D2E/DX2 ! ! D105 D(37,28,29,30) -60.0 estimate D2E/DX2 ! ! D106 D(37,28,29,31) 60.0 estimate D2E/DX2 ! ! D107 D(37,28,29,32) 180.0 estimate D2E/DX2 ! ! D108 D(23,28,33,34) 180.0 estimate D2E/DX2 ! ! D109 D(23,28,33,35) -60.0 estimate D2E/DX2 ! ! D110 D(23,28,33,36) 60.0 estimate D2E/DX2 ! ! D111 D(29,28,33,34) -60.0 estimate D2E/DX2 ! ! D112 D(29,28,33,35) 60.0 estimate D2E/DX2 ! ! D113 D(29,28,33,36) 180.0 estimate D2E/DX2 ! ! D114 D(37,28,33,34) 60.0 estimate D2E/DX2 ! ! D115 D(37,28,33,35) 180.0 estimate D2E/DX2 ! ! D116 D(37,28,33,36) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 259 maximum allowed number of steps= 282. 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 -0.704558 0.608163 -1.226921 3 6 0 -1.902726 -0.275346 -1.621138 4 6 0 -2.607283 0.332817 -2.848059 5 6 0 -2.154588 1.439388 -3.381023 6 5 0 -2.872871 2.059398 -4.631845 7 6 0 -4.134112 1.352201 -5.243437 8 6 0 -5.244099 1.271634 -4.178994 9 1 0 -4.885962 0.699419 -3.323185 10 1 0 -5.512238 2.277808 -3.856791 11 1 0 -6.119737 0.780649 -4.603602 12 6 0 -4.640103 2.160650 -6.452561 13 6 0 -5.877244 1.466966 -7.052466 14 1 0 -6.235381 2.039181 -7.908274 15 1 0 -5.609105 0.460792 -7.374669 16 1 0 -6.662884 1.409942 -6.299062 17 6 0 -3.530116 2.241218 -7.517003 18 1 0 -3.888253 2.813432 -8.372812 19 1 0 -2.654478 2.732202 -7.092395 20 1 0 -3.261978 1.235043 -7.839207 21 1 0 -4.908242 3.166825 -6.130357 22 1 0 -3.865973 0.346026 -5.565640 23 6 0 -2.329914 3.386606 -5.271076 24 6 0 -0.879510 3.173331 -5.742715 25 1 0 -0.852316 2.375136 -6.484500 26 1 0 -0.502553 4.094769 -6.186512 27 1 0 -0.257079 2.899134 -4.890955 28 6 0 -2.368336 4.514331 -4.223049 29 6 0 -3.818739 4.727606 -3.751410 30 1 0 -3.845934 5.525801 -3.009625 31 1 0 -4.441171 5.001803 -4.603170 32 1 0 -4.195697 3.806169 -3.307613 33 6 0 -1.488937 4.126934 -3.019646 34 1 0 -1.516131 4.925129 -2.277860 35 1 0 -1.865894 3.205497 -2.575848 36 1 0 -0.462352 3.975980 -3.353468 37 1 0 -1.991378 5.435769 -4.666846 38 1 0 -2.952346 3.660803 -6.122836 39 1 0 -1.278950 1.930372 -2.956415 40 1 0 -3.482922 -0.158167 -3.272667 41 1 0 -1.550523 -1.277817 -1.864250 42 1 0 -2.604302 -0.328668 -0.788643 43 1 0 -1.056761 1.610635 -0.983809 44 1 0 -0.002982 0.661485 -2.059416 45 1 0 0.848054 0.625341 0.279023 46 1 0 -0.701576 -0.053322 0.832495 47 1 0 0.352203 -1.002472 -0.243113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 4.259742 2.726477 2.470008 1.309000 0.000000 6 B 5.826534 4.289659 3.931485 2.496700 1.570000 7 C 6.812705 5.333650 4.555112 3.017976 2.719320 8 C 6.825073 5.455489 4.483364 3.099284 3.195305 9 H 5.950241 4.678332 3.570271 2.356378 2.830424 10 H 7.102676 5.728674 4.954323 3.638583 3.493295 11 H 7.697646 6.384034 5.271945 3.952191 4.201314 12 C 8.236171 6.723544 6.063824 4.523910 4.016510 13 C 9.296841 7.837805 6.952105 5.445730 5.228615 14 H 10.275166 8.790807 7.978535 6.456047 6.124429 15 H 9.276860 7.865819 6.883478 5.433002 5.370340 16 H 9.276860 7.865819 6.883478 5.433002 5.370340 17 C 8.601751 7.086309 6.613828 5.127636 4.431855 18 H 9.650797 8.127907 7.685569 6.190091 5.459995 19 H 8.050668 6.535864 6.288492 4.875824 3.961760 20 H 8.580151 7.117281 6.541653 5.114117 4.598203 21 H 8.467638 6.947042 6.419870 4.909123 4.257404 22 H 6.785413 5.374732 4.449668 2.994949 2.982755 23 C 6.684448 5.168821 5.187912 3.908142 2.719320 24 C 6.619845 5.196450 5.470625 4.408260 3.195305 25 H 6.958193 5.548528 5.637438 4.524896 3.493295 26 H 7.435901 6.065869 6.473100 5.452287 4.201314 27 H 5.691442 4.344414 4.845326 4.035204 2.830424 28 C 6.619845 5.196450 5.470625 4.408260 3.195305 29 C 7.141856 5.748129 5.765301 4.647347 3.703912 30 H 7.374519 6.101593 6.273537 5.341109 4.438171 31 H 8.119803 6.683218 6.571493 5.314413 4.406008 32 H 6.559809 5.171515 4.976010 3.846871 3.126206 33 C 5.326047 4.026271 4.637576 3.959225 2.792238 34 H 5.634199 4.516561 5.256013 4.754478 3.711467 35 H 4.515724 3.148722 3.609583 2.979269 1.962343 36 H 5.221870 3.990370 4.811383 4.257793 3.049380 37 H 7.435901 6.065869 6.473100 5.452287 4.201314 38 H 7.720553 6.192022 6.071265 4.681743 3.617823 39 H 3.755321 2.251513 2.652782 2.080479 1.090000 40 H 4.781852 3.534352 2.288733 1.090000 2.080479 41 H 2.740870 2.163046 1.090000 2.163046 3.169968 42 H 2.740870 2.163046 1.090000 2.163046 3.169968 43 H 2.163046 1.090000 2.163046 2.740870 2.642194 44 H 2.163046 1.090000 2.163046 2.740870 2.642194 45 H 1.090000 2.163046 3.462461 4.669429 4.803589 46 H 1.090000 2.163046 2.740870 4.162607 4.700336 47 H 1.090000 2.163046 2.740870 4.162607 4.700336 6 7 8 9 10 6 B 0.000000 7 C 1.570000 0.000000 8 C 2.539363 1.540000 0.000000 9 H 2.759469 2.163046 1.090000 0.000000 10 H 2.759469 2.163046 1.090000 1.779963 0.000000 11 H 3.489718 2.163046 1.090000 1.779963 1.779963 12 C 2.539363 1.540000 2.514809 3.462461 2.740870 13 C 3.903413 2.514809 2.948875 3.934374 3.317082 14 H 4.694877 3.462461 3.934374 4.963762 4.122426 15 H 4.191133 2.740870 3.317082 4.122426 3.960606 16 H 4.191133 2.740870 2.554754 3.538097 2.835819 17 C 2.964653 2.514809 3.875582 4.669429 4.162607 18 H 3.948975 3.462461 4.669429 5.564459 4.828941 19 H 2.560208 2.740870 4.162607 4.828941 4.340783 20 H 3.334387 2.740870 4.162607 4.828941 4.691553 21 H 2.759469 2.163046 2.740870 3.737486 2.514809 22 H 2.189490 1.090000 2.163046 2.488748 3.059760 23 C 1.570000 2.719320 3.762742 4.189109 3.654699 24 C 2.539363 3.762742 5.011118 5.293961 5.081421 25 H 2.759469 3.654699 5.081421 5.391868 5.350626 26 H 3.489718 4.647504 5.872178 6.240298 5.816003 27 H 2.759469 4.189109 5.293961 5.359404 5.391868 28 C 2.539363 3.762742 4.334402 4.658514 3.875603 29 C 2.964653 3.703912 3.762742 4.189109 2.980026 30 H 3.948975 4.742563 4.628200 4.947115 3.747495 31 H 3.334386 3.718041 3.839112 4.510733 3.020665 32 H 2.560208 3.126206 2.877902 3.182547 2.090637 33 C 2.964653 4.431855 4.857785 4.835264 4.506332 34 H 3.948975 5.330505 5.555185 5.505006 5.046800 35 H 2.560208 3.961760 4.209770 3.994965 3.974574 36 H 3.334386 4.892649 5.555185 5.505006 5.351492 37 H 3.489718 4.647504 5.306431 5.711134 4.798475 38 H 2.189490 2.738532 3.839112 4.510733 3.687910 39 H 2.316096 3.703606 4.201314 3.828877 4.341902 40 H 2.671539 2.566942 2.442847 1.645153 3.223863 41 H 4.532681 5.001082 5.049776 4.142838 5.684001 42 H 4.532681 5.001082 4.585191 3.561859 4.966220 43 H 4.099734 5.261303 5.278061 4.578840 5.343259 44 H 4.099734 5.261303 5.686317 5.044011 6.016224 45 H 6.326012 7.473143 7.576670 6.772025 7.764593 46 H 6.247969 7.118619 6.892390 5.945198 7.110979 47 H 6.247969 7.118619 7.209806 6.310440 7.629585 11 12 13 14 15 11 H 0.000000 12 C 2.740870 0.000000 13 C 2.554754 1.540000 0.000000 14 H 3.538097 2.163046 1.090000 0.000000 15 H 2.835819 2.163046 1.090000 1.779963 0.000000 16 H 1.888280 2.163046 1.090000 1.779963 1.779963 17 C 4.162607 1.540000 2.514809 2.740870 2.740870 18 H 4.828941 2.163046 2.740870 2.514809 3.080996 19 H 4.691553 2.163046 3.462461 3.737486 3.737486 20 H 4.340783 2.163046 2.740870 3.080996 2.514809 21 H 3.080996 1.090000 2.163046 2.488748 3.059760 22 H 2.488748 2.163046 2.740870 3.737486 2.514809 23 C 4.647504 2.869817 4.409299 4.901331 4.872226 24 C 5.872178 3.958720 5.440999 5.887384 5.691239 25 H 5.816003 3.793990 5.137826 5.578296 5.204244 26 H 6.711315 4.575032 6.045041 6.328919 6.379214 27 H 6.240298 4.711144 6.189466 6.751580 6.384241 28 C 5.306431 3.958720 5.440999 5.887384 6.071777 29 C 4.647504 3.815772 5.076040 5.508839 5.876999 30 H 5.497946 4.879421 6.078234 6.470142 6.914962 31 H 4.542656 3.395875 4.533920 4.787487 5.446656 32 H 3.812517 3.577139 4.724764 5.333727 5.452542 33 C 5.928815 5.057769 6.526585 7.126439 7.027276 34 H 6.616568 5.901666 7.333147 7.893134 7.915819 35 H 5.299703 4.880250 6.257277 6.991958 6.676355 36 H 6.616568 5.509392 7.021309 7.604295 7.417254 37 H 6.222338 4.575032 6.045041 6.328919 6.720911 38 H 4.542656 2.282039 3.772553 4.073790 4.343446 39 H 5.241022 4.855246 6.175491 7.007065 6.358528 40 H 3.099284 4.102159 4.760327 5.821789 4.661565 41 H 5.711309 6.513153 7.291909 8.335502 7.061131 42 H 5.304977 6.513153 7.291909 8.335502 7.282021 43 H 6.278974 6.561258 7.751535 8.657366 7.930263 44 H 6.625842 6.561258 7.751535 8.657366 7.727924 45 H 8.509657 8.819936 9.984422 10.918142 10.015038 46 H 7.720306 8.572380 9.553607 10.554743 9.576309 47 H 8.004961 8.572380 9.553607 10.554743 9.409433 16 17 18 19 20 16 H 0.000000 17 C 3.462461 0.000000 18 H 3.737486 1.090000 0.000000 19 H 4.294772 1.090000 1.779963 0.000000 20 H 3.737486 1.090000 1.779963 1.779963 0.000000 21 H 2.488748 2.163046 2.488748 2.488748 3.059760 22 H 3.080996 2.740870 3.737486 3.080996 2.514809 23 C 4.872226 2.792238 3.518198 1.962343 3.477537 24 C 6.071777 3.323048 4.012414 2.273047 3.718654 25 H 5.893105 2.873084 3.602047 1.935154 2.990236 26 H 6.720911 3.791042 4.229030 2.703330 4.303935 27 H 6.725682 4.247559 5.031511 3.259099 4.526677 28 C 5.691239 4.167363 4.735371 3.389839 4.962753 29 C 5.058319 4.521628 5.002624 4.061936 5.405373 30 H 5.974605 5.586116 6.010201 5.088495 6.486638 31 H 4.551211 4.115978 4.393733 3.813083 5.104009 32 H 4.558254 4.539938 5.170715 4.225321 5.293190 33 C 6.701220 5.286640 6.011522 4.459939 5.893630 34 H 7.417254 6.221586 6.872748 5.411516 6.898789 35 H 6.332254 5.302309 6.152108 4.609237 5.790913 36 H 7.328551 5.454869 6.187255 4.509099 5.955878 37 H 6.379214 4.549315 4.920261 3.692189 5.415199 38 H 4.343446 2.071894 2.579991 1.375162 2.987660 39 H 6.358528 5.095424 6.076645 4.431855 5.315782 40 H 4.661565 4.875824 5.916601 4.861160 4.779449 41 H 7.282021 6.946655 8.035215 6.680754 6.704003 42 H 7.061131 7.261699 8.309088 7.007762 7.251771 43 H 7.727924 7.014111 8.003839 6.412912 7.211140 44 H 7.930263 6.687413 7.719143 6.053856 6.660030 45 H 10.015038 9.086113 10.103197 8.428784 9.119745 46 H 9.409433 9.109318 10.154352 8.624201 9.133124 47 H 9.576309 8.860215 9.931495 8.360657 8.704563 21 22 23 24 25 21 H 0.000000 22 H 3.059760 0.000000 23 C 2.726618 3.419265 0.000000 24 C 4.047343 4.116305 1.540000 0.000000 25 H 4.147617 3.747495 2.163046 1.090000 0.000000 26 H 4.502703 5.074559 2.163046 1.090000 1.779963 27 H 4.820902 4.471876 2.163046 1.090000 1.779963 28 C 3.450322 4.628200 1.540000 2.514809 3.462461 29 C 3.046711 4.742563 2.514809 3.875582 4.669429 30 H 4.053670 5.776130 3.462461 4.669429 5.564459 31 H 2.432612 4.788889 2.740870 4.162607 4.828941 32 H 2.980666 4.144875 2.740870 4.162607 4.828941 33 C 4.721227 5.140783 2.514809 2.948875 3.934374 34 H 5.425844 6.107326 3.462461 3.934374 4.963762 35 H 4.678879 4.595186 2.740870 3.317082 4.122426 36 H 5.303940 5.445631 2.740870 2.554754 3.538097 37 H 3.974678 5.497946 2.163046 2.740870 3.737486 38 H 2.017326 3.483235 1.090000 2.163046 2.488748 39 H 4.977398 4.001362 2.929642 3.077007 3.581511 40 H 4.610152 2.378795 4.229478 4.896710 4.863495 41 H 7.016323 4.658161 5.828444 5.941840 5.931127 42 H 6.786790 4.986655 5.828444 6.307276 6.543913 43 H 6.613819 5.521240 4.812032 5.012048 5.557326 44 H 6.849151 5.226454 4.812032 4.543607 4.820719 45 H 8.981884 7.513997 6.966180 6.762992 7.190152 46 H 8.749097 7.149057 7.192925 7.326414 7.710937 47 H 8.928323 6.923926 7.192925 7.014276 7.198195 26 27 28 29 30 26 H 0.000000 27 H 1.779963 0.000000 28 C 2.740870 2.740870 0.000000 29 C 4.162607 4.162607 1.540000 0.000000 30 H 4.828941 4.828941 2.163046 1.090000 0.000000 31 H 4.340783 4.691553 2.163046 1.090000 1.779963 32 H 4.691553 4.340783 2.163046 1.090000 1.779963 33 C 3.317082 2.554754 1.540000 2.514809 2.740870 34 H 4.122426 3.538097 2.163046 2.740870 2.514809 35 H 3.960606 2.835819 2.163046 2.740870 3.080996 36 H 2.835819 1.888280 2.163046 3.462461 3.737486 37 H 2.514809 3.080996 1.090000 2.163046 2.488748 38 H 2.488748 3.059760 2.163046 2.740870 3.737486 39 H 3.964964 2.392733 3.077007 3.860967 4.418071 40 H 5.954876 4.729906 4.896710 4.920645 5.701619 41 H 6.974587 5.317976 6.307276 6.691135 7.271177 42 H 7.288425 5.723385 5.941840 5.984877 6.383512 43 H 5.791908 4.191124 4.543607 5.000366 5.216507 44 H 5.391654 3.617907 5.012048 5.827194 6.271583 45 H 7.460846 5.755009 6.762992 7.406209 7.540772 46 H 8.155534 6.455421 7.014276 7.320257 7.468299 47 H 7.876323 6.098868 7.326414 7.908141 8.239921 31 32 33 34 35 31 H 0.000000 32 H 1.779963 0.000000 33 C 3.462461 2.740870 0.000000 34 H 3.737486 3.080996 1.090000 0.000000 35 H 3.737486 2.514809 1.090000 1.779963 0.000000 36 H 4.294772 3.737486 1.090000 1.779963 1.779963 37 H 2.488748 3.059760 2.163046 2.488748 3.059760 38 H 2.514809 3.080996 3.462461 4.294772 3.737486 39 H 4.705862 3.485594 2.207482 3.079815 1.454399 40 H 5.414219 4.028055 4.733084 5.540560 3.796652 41 H 7.435803 5.909920 5.527211 6.216816 4.550377 42 H 6.807248 5.096531 5.106251 5.568147 4.028606 43 H 6.004501 4.480330 3.265451 3.587682 2.394342 44 H 6.708693 5.387568 3.890943 4.529459 3.195174 45 H 8.424080 6.958523 5.348261 5.533101 4.708823 46 H 8.311757 6.651695 5.738768 5.926448 4.857195 47 H 8.833903 7.293667 6.116349 6.539673 5.297981 36 37 38 39 40 36 H 0.000000 37 H 2.488748 0.000000 38 H 3.737486 2.488748 0.000000 39 H 2.238078 3.964964 3.977545 0.000000 40 H 5.120697 5.954876 4.794737 3.052786 0.000000 41 H 5.568147 7.288425 6.670129 3.399861 2.640345 42 H 5.449428 6.974587 6.670129 3.399861 2.640345 43 H 3.400509 5.391654 5.848592 2.010665 3.775419 44 H 3.587682 5.791908 5.848592 2.010665 3.775419 45 H 5.112625 7.460846 8.039954 4.085989 5.655593 46 H 5.815048 7.876323 8.199836 4.315581 4.959761 47 H 5.926448 8.155534 8.199836 4.315581 4.959761 41 42 43 44 45 41 H 0.000000 42 H 1.779963 0.000000 43 H 3.059760 2.488748 0.000000 44 H 2.488748 3.059760 1.779963 0.000000 45 H 3.737486 3.737486 2.488748 2.488748 0.000000 46 H 3.080996 2.514809 2.488748 3.059760 1.779963 47 H 2.514809 3.080996 3.059760 2.488748 1.779963 46 47 46 H 0.000000 47 H 1.779963 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.346139 -0.521495 -0.258146 2 6 0 3.821182 -0.306937 -0.266561 3 6 0 3.111722 -1.656374 -0.049106 4 6 0 1.586765 -1.441815 -0.057521 5 6 0 1.095704 -0.241181 -0.233072 6 5 0 -0.458960 -0.022444 -0.241651 7 6 0 -1.424651 -1.243733 -0.039678 8 6 0 -1.148269 -1.896043 1.327694 9 1 0 -0.114682 -2.240275 1.363765 10 1 0 -1.315788 -1.165609 2.119214 11 1 0 -1.818717 -2.743944 1.467918 12 6 0 -2.884948 -0.757386 -0.090641 13 6 0 -3.832187 -1.955339 0.107473 14 1 0 -4.865774 -1.611107 0.071402 15 1 0 -3.664668 -2.685773 -0.684046 16 1 0 -3.636566 -2.417039 1.075288 17 6 0 -3.161330 -0.105076 -1.458012 18 1 0 -4.194917 0.239156 -1.494084 19 1 0 -2.490882 0.742825 -1.598236 20 1 0 -2.993810 -0.835510 -2.249532 21 1 0 -3.052467 -0.026952 0.700879 22 1 0 -1.257131 -1.974167 -0.831197 23 6 0 -1.047933 1.417584 -0.452204 24 6 0 -0.587511 1.966227 -1.815510 25 1 0 -0.941495 1.309167 -2.609908 26 1 0 -0.996415 2.965991 -1.961690 27 1 0 0.501262 2.011848 -1.839869 28 6 0 -0.547808 2.345906 0.670156 29 6 0 -1.008230 1.797263 2.033461 30 1 0 -0.654245 2.454322 2.827859 31 1 0 -2.097002 1.751642 2.057821 32 1 0 -0.599325 0.797499 2.179642 33 6 0 0.990458 2.410361 0.635740 34 1 0 1.344442 3.067421 1.430138 35 1 0 1.399363 1.410597 0.781920 36 1 0 1.316341 2.798687 -0.329197 37 1 0 -0.956713 3.345670 0.523976 38 1 0 -2.136705 1.371963 -0.427845 39 1 0 1.766152 0.606720 -0.373295 40 1 0 0.916318 -2.289717 0.082702 41 1 0 3.386273 -2.344232 -0.848839 42 1 0 3.414374 -2.075498 0.910496 43 1 0 3.546632 0.380922 0.533172 44 1 0 3.518530 0.112188 -1.226163 45 1 0 5.848290 0.433626 -0.412059 46 1 0 5.648791 -0.940620 0.701457 47 1 0 5.620690 -1.209354 -1.057878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6776252 0.3073040 0.2572514 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1200.2778580245 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.37D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 ExpMin= 1.27D-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) = -615.037967386 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0084 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18909 -10.18602 -10.18008 -10.17560 -10.17197 Alpha occ. eigenvalues -- -10.17176 -10.16666 -10.16529 -10.16449 -10.15882 Alpha occ. eigenvalues -- -10.15346 -10.15167 -10.14900 -10.14249 -10.14062 Alpha occ. eigenvalues -- -6.71705 -0.81866 -0.80716 -0.79623 -0.75187 Alpha occ. eigenvalues -- -0.73070 -0.71954 -0.68314 -0.67448 -0.66610 Alpha occ. eigenvalues -- -0.62125 -0.61202 -0.60514 -0.56105 -0.55001 Alpha occ. eigenvalues -- -0.52931 -0.48838 -0.47281 -0.47136 -0.44680 Alpha occ. eigenvalues -- -0.44027 -0.43967 -0.42948 -0.42636 -0.41803 Alpha occ. eigenvalues -- -0.40835 -0.40024 -0.39689 -0.39514 -0.37891 Alpha occ. eigenvalues -- -0.37816 -0.36887 -0.36723 -0.35951 -0.35156 Alpha occ. eigenvalues -- -0.34481 -0.34191 -0.33775 -0.33327 -0.32867 Alpha occ. eigenvalues -- -0.32116 -0.31268 -0.30315 -0.30214 -0.29350 Alpha occ. eigenvalues -- -0.26447 -0.26265 -0.24995 Alpha virt. eigenvalues -- -0.03653 0.06645 0.08979 0.09650 0.10137 Alpha virt. eigenvalues -- 0.10974 0.11798 0.12527 0.13599 0.14157 Alpha virt. eigenvalues -- 0.14646 0.15083 0.15420 0.15715 0.16378 Alpha virt. eigenvalues -- 0.16607 0.16809 0.17488 0.18125 0.18448 Alpha virt. eigenvalues -- 0.18790 0.19384 0.19414 0.19907 0.20368 Alpha virt. eigenvalues -- 0.21406 0.21649 0.22412 0.22510 0.23081 Alpha virt. eigenvalues -- 0.24204 0.24450 0.24530 0.24991 0.25399 Alpha virt. eigenvalues -- 0.25949 0.26282 0.27167 0.27631 0.28361 Alpha virt. eigenvalues -- 0.30220 0.30350 0.31963 0.33065 0.34492 Alpha virt. eigenvalues -- 0.37564 0.40024 0.44404 0.50102 0.50377 Alpha virt. eigenvalues -- 0.51249 0.51882 0.52577 0.53295 0.54589 Alpha virt. eigenvalues -- 0.54950 0.55382 0.56728 0.58099 0.58466 Alpha virt. eigenvalues -- 0.58926 0.59517 0.61322 0.62796 0.63434 Alpha virt. eigenvalues -- 0.64580 0.65444 0.66308 0.66583 0.67251 Alpha virt. eigenvalues -- 0.67573 0.67851 0.69613 0.71312 0.72552 Alpha virt. eigenvalues -- 0.73068 0.73815 0.75263 0.76659 0.78144 Alpha virt. eigenvalues -- 0.78932 0.80473 0.80782 0.82763 0.83530 Alpha virt. eigenvalues -- 0.83922 0.85816 0.86353 0.86565 0.87405 Alpha virt. eigenvalues -- 0.88044 0.88951 0.89184 0.89964 0.90641 Alpha virt. eigenvalues -- 0.91677 0.91836 0.92095 0.92195 0.93038 Alpha virt. eigenvalues -- 0.93701 0.93772 0.94473 0.94715 0.95403 Alpha virt. eigenvalues -- 0.95686 0.96680 0.96946 0.97635 0.98008 Alpha virt. eigenvalues -- 0.98376 0.98924 1.00120 1.01372 1.02488 Alpha virt. eigenvalues -- 1.02796 1.04320 1.04969 1.05379 1.07754 Alpha virt. eigenvalues -- 1.09031 1.09175 1.10948 1.12453 1.15262 Alpha virt. eigenvalues -- 1.16568 1.18972 1.21087 1.23594 1.26210 Alpha virt. eigenvalues -- 1.29018 1.32552 1.36520 1.37261 1.39302 Alpha virt. eigenvalues -- 1.41684 1.42728 1.45509 1.46644 1.47140 Alpha virt. eigenvalues -- 1.50908 1.51618 1.53653 1.55745 1.58342 Alpha virt. eigenvalues -- 1.60809 1.62079 1.66275 1.67489 1.69938 Alpha virt. eigenvalues -- 1.70623 1.73655 1.74296 1.78443 1.79316 Alpha virt. eigenvalues -- 1.80927 1.82143 1.83275 1.83478 1.86405 Alpha virt. eigenvalues -- 1.86884 1.88839 1.90962 1.91890 1.92439 Alpha virt. eigenvalues -- 1.93905 1.95278 1.96485 1.98016 1.99426 Alpha virt. eigenvalues -- 2.00769 2.01352 2.02924 2.03576 2.04364 Alpha virt. eigenvalues -- 2.06985 2.07694 2.08824 2.11265 2.12758 Alpha virt. eigenvalues -- 2.14842 2.15185 2.16046 2.19722 2.21412 Alpha virt. eigenvalues -- 2.23190 2.23471 2.23919 2.26193 2.26619 Alpha virt. eigenvalues -- 2.27177 2.27835 2.29735 2.31578 2.32001 Alpha virt. eigenvalues -- 2.33697 2.34189 2.35431 2.37039 2.38065 Alpha virt. eigenvalues -- 2.39016 2.39740 2.40998 2.45090 2.46870 Alpha virt. eigenvalues -- 2.49158 2.49628 2.51327 2.54599 2.55051 Alpha virt. eigenvalues -- 2.58079 2.60327 2.60748 2.67850 2.71525 Alpha virt. eigenvalues -- 2.73386 2.77252 2.79002 2.79573 2.82808 Alpha virt. eigenvalues -- 2.84374 2.95882 3.03098 3.77831 4.15763 Alpha virt. eigenvalues -- 4.21113 4.22121 4.23268 4.30577 4.31864 Alpha virt. eigenvalues -- 4.33080 4.35755 4.36673 4.45784 4.52986 Alpha virt. eigenvalues -- 4.55288 4.57846 4.68842 4.75189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080814 0.359418 -0.049937 0.004950 0.001385 -0.000060 2 C 0.359418 4.976208 0.388378 -0.048880 -0.006819 0.000352 3 C -0.049937 0.388378 5.098879 0.317882 -0.033020 0.008856 4 C 0.004950 -0.048880 0.317882 5.002321 0.655936 -0.013374 5 C 0.001385 -0.006819 -0.033020 0.655936 4.982046 0.430779 6 B -0.000060 0.000352 0.008856 -0.013374 0.430779 3.691279 7 C 0.000000 0.000007 0.000399 -0.010649 -0.045123 0.409345 8 C 0.000000 -0.000016 0.000550 -0.013110 -0.005780 -0.014572 9 H -0.000000 -0.000010 0.000189 -0.001238 0.002936 -0.007636 10 H -0.000000 0.000001 -0.000030 0.000513 -0.000575 -0.008072 11 H 0.000000 0.000000 -0.000003 0.000261 0.000267 0.004712 12 C -0.000000 0.000000 -0.000002 0.000089 0.003154 -0.027949 13 C 0.000000 0.000000 0.000000 -0.000006 -0.000106 0.003949 14 H -0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000141 15 H 0.000000 0.000000 -0.000000 -0.000001 0.000003 0.000356 16 H 0.000000 0.000000 -0.000000 0.000001 0.000001 0.000037 17 C 0.000000 0.000000 -0.000000 0.000028 -0.000118 -0.004177 18 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000692 19 H 0.000000 0.000000 -0.000000 -0.000008 -0.000438 -0.003472 20 H -0.000000 -0.000000 0.000000 -0.000004 0.000009 -0.000159 21 H -0.000000 -0.000000 0.000000 0.000001 0.000023 -0.006637 22 H -0.000000 0.000000 -0.000041 0.000290 -0.004426 -0.022429 23 C 0.000000 0.000038 -0.000214 0.004029 -0.023054 0.364623 24 C -0.000000 -0.000020 -0.000002 0.000066 -0.007812 -0.015537 25 H 0.000000 -0.000000 0.000000 -0.000016 -0.000243 -0.003188 26 H 0.000000 0.000000 -0.000000 0.000008 0.000335 0.004958 27 H -0.000000 -0.000075 0.000011 -0.000069 0.002750 -0.009719 28 C -0.000000 0.000059 -0.000023 0.000358 -0.006147 -0.018639 29 C -0.000000 -0.000002 0.000001 -0.000268 -0.004573 0.005714 30 H 0.000000 0.000000 -0.000000 0.000002 0.000082 -0.000551 31 H 0.000000 0.000000 0.000000 0.000005 0.000155 -0.002235 32 H -0.000000 -0.000005 0.000004 0.000197 0.000745 0.014316 33 C -0.000008 -0.001422 0.000297 0.000679 -0.035659 -0.012737 34 H 0.000002 -0.000012 -0.000004 -0.000071 0.001307 0.000802 35 H -0.000047 -0.001076 0.000147 0.005423 -0.008750 -0.002517 36 H -0.000006 0.000026 0.000007 0.000089 -0.003257 -0.000801 37 H -0.000000 -0.000000 -0.000000 0.000010 0.000170 0.005238 38 H -0.000000 -0.000000 0.000002 -0.000033 0.003096 -0.058942 39 H 0.000247 0.014065 -0.023407 -0.054177 0.352723 -0.054047 40 H -0.000087 0.003737 -0.051625 0.360707 -0.052743 -0.018732 41 H -0.002837 -0.035639 0.360003 -0.026626 -0.000588 -0.000330 42 H -0.003244 -0.037441 0.362586 -0.027383 -0.002072 -0.000177 43 H -0.037834 0.382691 -0.036602 -0.003904 -0.004622 0.000205 44 H -0.038794 0.380616 -0.035460 -0.003906 -0.003145 0.000566 45 H 0.373359 -0.030773 0.004687 -0.000158 0.000014 -0.000000 46 H 0.377169 -0.033828 -0.005402 0.000069 -0.000027 0.000001 47 H 0.378005 -0.034117 -0.005546 0.000075 -0.000025 0.000001 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 2 C 0.000007 -0.000016 -0.000010 0.000001 0.000000 0.000000 3 C 0.000399 0.000550 0.000189 -0.000030 -0.000003 -0.000002 4 C -0.010649 -0.013110 -0.001238 0.000513 0.000261 0.000089 5 C -0.045123 -0.005780 0.002936 -0.000575 0.000267 0.003154 6 B 0.409345 -0.014572 -0.007636 -0.008072 0.004712 -0.027949 7 C 5.031429 0.362689 -0.040397 -0.037536 -0.036602 0.397997 8 C 0.362689 5.161257 0.361997 0.371210 0.364430 -0.047565 9 H -0.040397 0.361997 0.596213 -0.027950 -0.026963 0.005884 10 H -0.037536 0.371210 -0.027950 0.571367 -0.032095 -0.005653 11 H -0.036602 0.364430 -0.026963 -0.032095 0.589521 -0.007717 12 C 0.397997 -0.047565 0.005884 -0.005653 -0.007717 4.911603 13 C -0.051963 -0.009971 0.000339 -0.000869 0.000715 0.363452 14 H 0.005487 0.000417 0.000001 -0.000039 -0.000282 -0.030160 15 H -0.006498 -0.000913 -0.000048 0.000118 0.000913 -0.032443 16 H -0.007869 -0.000378 -0.000123 0.000726 0.005094 -0.032241 17 C -0.047187 0.005019 -0.000215 0.000107 0.000051 0.377285 18 H 0.005045 -0.000204 0.000004 0.000002 0.000001 -0.031143 19 H -0.001410 0.000029 -0.000003 -0.000009 -0.000002 -0.049561 20 H -0.008511 0.000084 0.000003 0.000010 -0.000011 -0.033128 21 H -0.045289 -0.005738 -0.000022 0.005971 -0.000348 0.377340 22 H 0.351179 -0.038120 -0.003885 0.006187 -0.006391 -0.044401 23 C -0.057462 0.000372 -0.000091 0.000627 -0.000099 -0.008356 24 C 0.002867 0.000025 0.000001 -0.000007 0.000001 0.000172 25 H 0.000362 -0.000011 -0.000000 0.000000 0.000000 0.000080 26 H -0.000181 0.000000 -0.000000 0.000000 -0.000000 0.000019 27 H -0.000025 -0.000003 -0.000000 -0.000000 0.000000 0.000005 28 C 0.001115 0.000088 -0.000002 -0.000109 -0.000000 -0.000423 29 C 0.001037 -0.003311 -0.000060 -0.000538 0.000080 -0.001215 30 H 0.000010 0.000061 -0.000003 -0.000010 -0.000001 0.000030 31 H 0.000073 -0.000234 0.000006 0.000565 -0.000002 -0.000993 32 H -0.002737 -0.000221 0.000359 0.008005 -0.000049 -0.000119 33 C 0.000068 -0.000006 -0.000020 0.000004 -0.000001 0.000029 34 H 0.000004 -0.000000 0.000000 0.000001 0.000000 -0.000000 35 H -0.000327 -0.000015 0.000048 -0.000026 0.000002 -0.000002 36 H -0.000021 0.000001 0.000000 -0.000001 0.000000 -0.000001 37 H -0.000228 -0.000001 0.000000 0.000007 -0.000000 -0.000001 38 H -0.010016 0.000088 0.000003 0.000046 -0.000024 0.007956 39 H 0.003081 -0.000160 -0.000101 0.000002 0.000005 -0.000043 40 H 0.007047 -0.008765 0.002324 0.000040 0.000404 -0.000108 41 H -0.000005 -0.000013 0.000014 0.000000 0.000001 -0.000000 42 H -0.000008 0.000040 0.000081 0.000000 -0.000004 0.000000 43 H -0.000003 0.000000 -0.000006 0.000000 0.000000 -0.000000 44 H -0.000002 0.000001 0.000001 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 46 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 47 H -0.000000 0.000000 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26 H -0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000026 0.000180 -0.000000 0.000000 -0.000000 28 C 0.000011 0.000005 -0.000000 0.000000 0.000000 29 C -0.000004 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000006 0.000000 -0.000000 0.000000 -0.000000 33 C 0.000407 0.000199 0.000000 0.000001 -0.000000 34 H 0.000019 -0.000012 0.000000 -0.000000 -0.000000 35 H 0.004756 -0.000503 -0.000001 -0.000000 0.000001 36 H 0.000084 0.000029 0.000000 0.000000 0.000000 37 H 0.000001 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.001945 0.002949 0.000039 0.000016 0.000008 40 H -0.000112 -0.000079 0.000002 -0.000004 -0.000002 41 H 0.005461 -0.005964 -0.000027 -0.000348 0.005077 42 H -0.005344 0.005679 -0.000033 0.005104 -0.000349 43 H 0.588343 -0.039914 -0.002612 -0.004457 0.005099 44 H -0.039914 0.589838 -0.002652 0.005142 -0.004622 45 H -0.002612 -0.002652 0.574048 -0.029494 -0.029544 46 H -0.004457 0.005142 -0.029494 0.574505 -0.030650 47 H 0.005099 -0.004622 -0.029544 -0.030650 0.574316 Mulliken charges: 1 1 C -0.442497 2 C -0.275462 3 C -0.301559 4 C -0.150110 5 C -0.188797 6 B 0.360048 7 C -0.169193 8 C -0.479251 9 H 0.138369 10 H 0.148008 11 H 0.144135 12 C -0.091870 13 C -0.451981 14 H 0.133127 15 H 0.134980 16 H 0.142317 17 C -0.462409 18 H 0.131124 19 H 0.168362 20 H 0.128125 21 H 0.125966 22 H 0.120338 23 C -0.238053 24 C -0.472007 25 H 0.147192 26 H 0.140660 27 H 0.147616 28 C -0.081778 29 C -0.459514 30 H 0.138867 31 H 0.143784 32 H 0.150954 33 C -0.460688 34 H 0.125668 35 H 0.157732 36 H 0.140030 37 H 0.110292 38 H 0.139545 39 H 0.145582 40 H 0.138226 41 H 0.148211 42 H 0.148150 43 H 0.150278 44 H 0.149861 45 H 0.143143 46 H 0.142203 47 H 0.142273 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014878 2 C 0.024678 3 C -0.005198 4 C -0.011883 5 C -0.043215 6 B 0.360048 7 C -0.048855 8 C -0.048739 12 C 0.034096 13 C -0.041557 17 C -0.034798 23 C -0.098508 24 C -0.036539 28 C 0.028515 29 C -0.025908 33 C -0.037258 Electronic spatial extent (au): = 4899.2527 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0117 Y= -0.4000 Z= 0.0324 Tot= 1.0883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.6309 YY= -105.4070 ZZ= -107.0405 XY= -2.5261 XZ= -0.7227 YZ= 0.5719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2714 YY= 0.9525 ZZ= -0.6810 XY= -2.5261 XZ= -0.7227 YZ= 0.5719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3000 YYY= -3.6193 ZZZ= 1.3514 XYY= 5.8817 XXY= 3.6551 XXZ= 2.5740 XZZ= 5.9108 YZZ= -1.6970 YYZ= -1.4626 XYZ= -1.5404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4433.9742 YYYY= -1703.1334 ZZZZ= -805.7368 XXXY= -37.4637 XXXZ= -11.9036 YYYX= -21.0682 YYYZ= 7.3134 ZZZX= -3.1743 ZZZY= 12.3810 XXYY= -1012.0541 XXZZ= -852.3766 YYZZ= -413.9329 XXYZ= -0.0299 YYXZ= -0.1274 ZZXY= -1.5762 N-N= 1.200277858024D+03 E-N=-3.821621787098D+03 KE= 6.099153427316D+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 -0.002741795 0.009488784 -0.010747973 2 6 -0.000912615 -0.023025125 0.019040438 3 6 -0.001909812 0.021536799 -0.022539838 4 6 0.006616180 -0.041960407 0.035322278 5 6 0.003939570 0.024169513 -0.040973103 6 5 0.009921923 -0.007893440 0.006975265 7 6 -0.004857449 0.019830118 0.002404037 8 6 0.002528201 -0.008223116 -0.001781295 9 1 -0.012453441 0.005214561 0.001479964 10 1 -0.004860550 0.000757878 0.003200236 11 1 -0.004254613 -0.000681314 0.006014534 12 6 0.000009541 -0.027624427 -0.014956853 13 6 0.005036161 0.014325587 0.002299510 14 1 -0.005021166 -0.001253016 -0.004346978 15 1 -0.001680335 -0.004179861 -0.002203059 16 1 -0.005710106 -0.001183018 -0.005257006 17 6 -0.009358817 -0.003871905 -0.004352449 18 1 0.001689077 0.000980868 -0.006562403 19 1 -0.006846989 -0.017057233 -0.028421016 20 1 0.000663676 -0.003962150 -0.004589833 21 1 -0.002988618 0.003876872 0.001413268 22 1 -0.000301681 -0.007213004 -0.003227989 23 6 0.009696932 0.015380247 0.019042917 24 6 -0.007993085 -0.001010235 -0.001243458 25 1 0.008113278 -0.001811362 -0.002826377 26 1 0.005824922 0.002507081 -0.002879669 27 1 0.004933325 -0.002996842 -0.005705834 28 6 -0.005125022 -0.012444738 0.011961083 29 6 0.013853325 0.006598103 -0.004940487 30 1 -0.004944281 0.002344464 0.003398209 31 1 -0.005908199 0.001264573 -0.000290307 32 1 -0.004061871 0.000198026 0.003581649 33 6 -0.007712707 0.025053681 0.001578934 34 1 0.003447525 0.003435059 0.004143501 35 1 0.000838629 0.025004723 0.007201567 36 1 0.003690895 0.000464175 0.007219372 37 1 0.002153646 0.006070013 -0.002365634 38 1 0.007052953 0.018987081 0.019961764 39 1 -0.005516804 -0.022675473 -0.010461081 40 1 0.008903257 -0.005559799 0.006533615 41 1 -0.001455683 -0.007073407 0.001920106 42 1 -0.003489586 -0.005028582 0.004099355 43 1 0.001573696 0.003448361 0.000332368 44 1 0.002428986 0.002344377 -0.001287086 45 1 0.003862843 -0.000957470 0.004643548 46 1 0.000605045 -0.001842298 0.005228484 47 1 0.002721640 -0.003752723 0.002963724 ------------------------------------------------------------------- Cartesian Forces: Max 0.041960407 RMS 0.010720989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079124538 RMS 0.019684771 Search for a local minimum. Step number 1 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00369 0.00369 0.00369 0.00369 Eigenvalues --- 0.01459 0.01831 0.03293 0.03840 0.03921 Eigenvalues --- 0.03921 0.04289 0.04289 0.04356 0.04607 Eigenvalues --- 0.04607 0.04607 0.04607 0.04639 0.04639 Eigenvalues --- 0.04896 0.05410 0.05494 0.05494 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.07655 0.08669 Eigenvalues --- 0.11701 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.16074 0.16074 0.16074 0.16074 Eigenvalues --- 0.16074 0.17446 0.17446 0.21948 0.21983 Eigenvalues --- 0.22000 0.22000 0.25000 0.25000 0.26018 Eigenvalues --- 0.26018 0.26018 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-2.44015681D-01 EMin= 2.36824137D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.22099733 RMS(Int)= 0.00628497 Iteration 2 RMS(Cart)= 0.01942999 RMS(Int)= 0.00031533 Iteration 3 RMS(Cart)= 0.00013623 RMS(Int)= 0.00031320 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00031320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00254 0.00000 0.00248 0.00248 2.91265 R2 2.05980 0.00364 0.00000 0.00318 0.00318 2.06298 R3 2.05980 0.00369 0.00000 0.00322 0.00322 2.06302 R4 2.05980 0.00367 0.00000 0.00320 0.00320 2.06300 R5 2.91018 0.00282 0.00000 0.00276 0.00276 2.91293 R6 2.05980 0.00274 0.00000 0.00239 0.00239 2.06219 R7 2.05980 0.00266 0.00000 0.00232 0.00232 2.06212 R8 2.91018 0.00514 0.00000 0.00502 0.00502 2.91520 R9 2.05980 0.00561 0.00000 0.00489 0.00489 2.06469 R10 2.05980 0.00562 0.00000 0.00490 0.00490 2.06470 R11 2.47365 0.05721 0.00000 0.03313 0.03313 2.50678 R12 2.05980 -0.00719 0.00000 -0.00627 -0.00627 2.05353 R13 2.96687 0.02207 0.00000 0.02259 0.02259 2.98946 R14 2.05980 -0.01872 0.00000 -0.01632 -0.01632 2.04348 R15 2.96687 0.07546 0.00000 0.07726 0.07726 3.04413 R16 2.96687 0.05998 0.00000 0.06141 0.06141 3.02828 R17 2.91018 0.02004 0.00000 0.01955 0.01955 2.92973 R18 2.91018 0.03957 0.00000 0.03860 0.03860 2.94878 R19 2.05980 0.00754 0.00000 0.00657 0.00657 2.06637 R20 2.05980 -0.00567 0.00000 -0.00494 -0.00494 2.05486 R21 2.05980 0.00284 0.00000 0.00248 0.00248 2.06228 R22 2.05980 0.00138 0.00000 0.00120 0.00120 2.06101 R23 2.91018 0.00616 0.00000 0.00600 0.00600 2.91618 R24 2.91018 0.01913 0.00000 0.01866 0.01866 2.92884 R25 2.05980 0.00473 0.00000 0.00413 0.00413 2.06393 R26 2.05980 0.00441 0.00000 0.00384 0.00384 2.06364 R27 2.05980 0.00410 0.00000 0.00357 0.00357 2.06337 R28 2.05980 0.00054 0.00000 0.00047 0.00047 2.06028 R29 2.05980 0.00511 0.00000 0.00446 0.00446 2.06426 R30 2.05980 -0.02426 0.00000 -0.02115 -0.02115 2.03865 R31 2.05980 0.00518 0.00000 0.00451 0.00451 2.06432 R32 2.91018 0.01458 0.00000 0.01423 0.01423 2.92440 R33 2.91018 0.06398 0.00000 0.06242 0.06242 2.97260 R34 2.05980 -0.01485 0.00000 -0.01295 -0.01295 2.04685 R35 2.05980 0.00345 0.00000 0.00301 0.00301 2.06281 R36 2.05980 0.00531 0.00000 0.00463 0.00463 2.06443 R37 2.05980 -0.00089 0.00000 -0.00077 -0.00077 2.05903 R38 2.91018 0.00297 0.00000 0.00290 0.00290 2.91308 R39 2.91018 0.00232 0.00000 0.00226 0.00226 2.91244 R40 2.05980 0.00684 0.00000 0.00596 0.00596 2.06576 R41 2.05980 0.00415 0.00000 0.00362 0.00362 2.06342 R42 2.05980 0.00392 0.00000 0.00342 0.00342 2.06322 R43 2.05980 0.00269 0.00000 0.00235 0.00235 2.06215 R44 2.05980 0.00525 0.00000 0.00458 0.00458 2.06438 R45 2.05980 -0.01850 0.00000 -0.01613 -0.01613 2.04368 R46 2.05980 0.00120 0.00000 0.00105 0.00105 2.06085 A1 1.91063 0.00545 0.00000 0.00699 0.00697 1.91760 A2 1.91063 0.00414 0.00000 0.00527 0.00526 1.91589 A3 1.91063 0.00400 0.00000 0.00509 0.00508 1.91571 A4 1.91063 -0.00469 0.00000 -0.00596 -0.00598 1.90465 A5 1.91063 -0.00465 0.00000 -0.00591 -0.00593 1.90470 A6 1.91063 -0.00424 0.00000 -0.00548 -0.00549 1.90514 A7 1.91063 0.00756 0.00000 0.00879 0.00879 1.91942 A8 1.91063 -0.00297 0.00000 -0.00361 -0.00362 1.90702 A9 1.91063 -0.00256 0.00000 -0.00300 -0.00301 1.90763 A10 1.91063 -0.00087 0.00000 -0.00029 -0.00029 1.91035 A11 1.91063 -0.00125 0.00000 -0.00082 -0.00082 1.90982 A12 1.91063 0.00009 0.00000 -0.00107 -0.00108 1.90955 A13 1.91063 0.04536 0.00000 0.05195 0.05197 1.96261 A14 1.91063 -0.01080 0.00000 -0.01095 -0.01096 1.89967 A15 1.91063 -0.01087 0.00000 -0.01104 -0.01105 1.89958 A16 1.91063 -0.01337 0.00000 -0.01427 -0.01435 1.89628 A17 1.91063 -0.01328 0.00000 -0.01414 -0.01422 1.89641 A18 1.91063 0.00296 0.00000 -0.00155 -0.00181 1.90882 A19 2.09440 0.04432 0.00000 0.04931 0.04931 2.14371 A20 2.09440 -0.03153 0.00000 -0.03663 -0.03663 2.05777 A21 2.09440 -0.01279 0.00000 -0.01269 -0.01269 2.08171 A22 2.09440 0.02409 0.00000 0.02680 0.02671 2.12111 A23 2.09440 -0.02091 0.00000 -0.02473 -0.02482 2.06958 A24 2.09440 -0.00318 0.00000 -0.00207 -0.00216 2.09224 A25 2.09440 -0.05756 0.00000 -0.06015 -0.06015 2.03424 A26 2.09440 -0.00083 0.00000 -0.00087 -0.00087 2.09353 A27 2.09440 0.05839 0.00000 0.06102 0.06102 2.15541 A28 1.91063 -0.04780 0.00000 -0.05764 -0.05747 1.85316 A29 1.91063 0.07912 0.00000 0.10557 0.10576 2.01639 A30 1.91063 -0.00185 0.00000 0.00053 0.00082 1.91145 A31 1.91063 -0.01457 0.00000 -0.01682 -0.01584 1.89480 A32 1.91063 0.01885 0.00000 0.01566 0.01468 1.92531 A33 1.91063 -0.03376 0.00000 -0.04729 -0.04795 1.86268 A34 1.91063 0.01587 0.00000 0.02054 0.02045 1.93109 A35 1.91063 0.00277 0.00000 0.00336 0.00332 1.91396 A36 1.91063 0.00664 0.00000 0.00840 0.00834 1.91898 A37 1.91063 -0.00885 0.00000 -0.01115 -0.01121 1.89942 A38 1.91063 -0.01017 0.00000 -0.01262 -0.01273 1.89790 A39 1.91063 -0.00626 0.00000 -0.00854 -0.00854 1.90209 A40 1.91063 0.00542 0.00000 0.00445 0.00516 1.91579 A41 1.91063 0.03135 0.00000 0.04089 0.04062 1.95125 A42 1.91063 -0.01224 0.00000 -0.01175 -0.01247 1.89816 A43 1.91063 -0.04338 0.00000 -0.05739 -0.05723 1.85340 A44 1.91063 0.00368 0.00000 -0.00074 -0.00057 1.91006 A45 1.91063 0.01517 0.00000 0.02453 0.02403 1.93466 A46 1.91063 0.00489 0.00000 0.00608 0.00606 1.91669 A47 1.91063 0.00157 0.00000 0.00200 0.00199 1.91262 A48 1.91063 0.00942 0.00000 0.01220 0.01217 1.92280 A49 1.91063 -0.00419 0.00000 -0.00569 -0.00569 1.90494 A50 1.91063 -0.00711 0.00000 -0.00907 -0.00911 1.90152 A51 1.91063 -0.00458 0.00000 -0.00552 -0.00555 1.90508 A52 1.91063 0.00054 0.00000 0.00044 0.00030 1.91093 A53 1.91063 0.03470 0.00000 0.04542 0.04528 1.95591 A54 1.91063 -0.00496 0.00000 -0.00717 -0.00720 1.90343 A55 1.91063 -0.01285 0.00000 -0.01476 -0.01501 1.89563 A56 1.91063 -0.00398 0.00000 -0.00725 -0.00728 1.90336 A57 1.91063 -0.01345 0.00000 -0.01668 -0.01671 1.89392 A58 1.91063 -0.02885 0.00000 -0.02913 -0.03045 1.88018 A59 1.91063 0.06533 0.00000 0.08974 0.09027 2.00091 A60 1.91063 -0.00971 0.00000 -0.01509 -0.01390 1.89674 A61 1.91063 -0.00117 0.00000 0.00347 0.00304 1.91367 A62 1.91063 0.01581 0.00000 0.01399 0.01337 1.92400 A63 1.91063 -0.04141 0.00000 -0.06298 -0.06255 1.84809 A64 1.91063 0.00896 0.00000 0.01137 0.01133 1.92196 A65 1.91063 0.00341 0.00000 0.00441 0.00438 1.91502 A66 1.91063 0.00834 0.00000 0.01069 0.01064 1.92127 A67 1.91063 -0.00635 0.00000 -0.00817 -0.00820 1.90243 A68 1.91063 -0.00896 0.00000 -0.01155 -0.01161 1.89902 A69 1.91063 -0.00541 0.00000 -0.00675 -0.00678 1.90386 A70 1.91063 -0.01508 0.00000 -0.01475 -0.01468 1.89595 A71 1.91063 0.06967 0.00000 0.09470 0.09513 2.00577 A72 1.91063 -0.02374 0.00000 -0.03367 -0.03343 1.87721 A73 1.91063 -0.02763 0.00000 -0.03080 -0.03131 1.87932 A74 1.91063 0.01461 0.00000 0.01081 0.00986 1.92049 A75 1.91063 -0.01783 0.00000 -0.02628 -0.02601 1.88463 A76 1.91063 0.00504 0.00000 0.00634 0.00632 1.91695 A77 1.91063 0.00504 0.00000 0.00656 0.00654 1.91717 A78 1.91063 0.00416 0.00000 0.00529 0.00527 1.91590 A79 1.91063 -0.00486 0.00000 -0.00614 -0.00616 1.90447 A80 1.91063 -0.00533 0.00000 -0.00707 -0.00708 1.90355 A81 1.91063 -0.00405 0.00000 -0.00498 -0.00500 1.90563 A82 1.91063 -0.00203 0.00000 -0.00394 -0.00392 1.90671 A83 1.91063 0.00777 0.00000 0.01026 0.01017 1.92080 A84 1.91063 0.01152 0.00000 0.01575 0.01565 1.92629 A85 1.91063 -0.00872 0.00000 -0.01318 -0.01316 1.89748 A86 1.91063 -0.00667 0.00000 -0.00919 -0.00917 1.90147 A87 1.91063 -0.00188 0.00000 0.00030 0.00010 1.91074 D1 3.14159 -0.00008 0.00000 -0.00010 -0.00010 3.14149 D2 -1.04720 0.00167 0.00000 0.00271 0.00271 -1.04449 D3 1.04720 -0.00161 0.00000 -0.00264 -0.00264 1.04456 D4 -1.04720 0.00004 0.00000 0.00010 0.00010 -1.04709 D5 1.04720 0.00179 0.00000 0.00292 0.00291 1.05011 D6 3.14159 -0.00149 0.00000 -0.00244 -0.00243 3.13916 D7 1.04720 -0.00017 0.00000 -0.00026 -0.00026 1.04693 D8 3.14159 0.00157 0.00000 0.00255 0.00255 -3.13905 D9 -1.04720 -0.00171 0.00000 -0.00280 -0.00280 -1.05000 D10 -3.14159 -0.00004 0.00000 -0.00003 -0.00003 3.14156 D11 -1.04720 0.00475 0.00000 0.00760 0.00759 -1.03961 D12 1.04720 -0.00489 0.00000 -0.00776 -0.00775 1.03945 D13 1.04720 -0.00049 0.00000 -0.00082 -0.00082 1.04638 D14 3.14159 0.00430 0.00000 0.00682 0.00680 -3.13480 D15 -1.04720 -0.00535 0.00000 -0.00855 -0.00854 -1.05573 D16 -1.04720 0.00070 0.00000 0.00118 0.00118 -1.04602 D17 1.04720 0.00549 0.00000 0.00881 0.00879 1.05599 D18 3.14159 -0.00415 0.00000 -0.00656 -0.00654 3.13505 D19 -0.00000 0.00092 0.00000 0.00182 0.00181 0.00181 D20 3.14159 -0.00101 0.00000 -0.00204 -0.00203 3.13956 D21 -2.09440 -0.00544 0.00000 -0.00784 -0.00776 -2.10215 D22 1.04720 -0.00738 0.00000 -0.01170 -0.01160 1.03560 D23 2.09440 0.00725 0.00000 0.01145 0.01135 2.10575 D24 -1.04720 0.00532 0.00000 0.00759 0.00751 -1.03968 D25 3.14159 -0.00596 0.00000 -0.01189 -0.01183 3.12977 D26 0.00000 0.00667 0.00000 0.01296 0.01286 0.01286 D27 0.00000 -0.00402 0.00000 -0.00803 -0.00793 -0.00793 D28 -3.14159 0.00860 0.00000 0.01682 0.01675 -3.12484 D29 0.00000 0.00591 0.00000 0.01159 0.01174 0.01174 D30 3.14159 0.00758 0.00000 0.01507 0.01508 -3.12652 D31 3.14159 -0.00671 0.00000 -0.01325 -0.01326 3.12833 D32 -0.00000 -0.00504 0.00000 -0.00977 -0.00992 -0.00992 D33 1.04720 0.02519 0.00000 0.05031 0.05096 1.09816 D34 3.14159 0.02652 0.00000 0.05906 0.05782 -3.08377 D35 -1.04720 0.03249 0.00000 0.06611 0.06668 -0.98052 D36 -2.09440 0.02352 0.00000 0.04684 0.04749 -2.04690 D37 0.00000 0.02485 0.00000 0.05558 0.05436 0.05436 D38 2.09440 0.03082 0.00000 0.06263 0.06321 2.15761 D39 1.04720 -0.00424 0.00000 -0.00922 -0.00943 1.03776 D40 -1.04720 -0.02515 0.00000 -0.05058 -0.05030 -1.09750 D41 3.14159 -0.00850 0.00000 -0.01916 -0.01937 3.12222 D42 -2.09440 -0.00257 0.00000 -0.00574 -0.00586 -2.10025 D43 2.09440 -0.02348 0.00000 -0.04711 -0.04673 2.04767 D44 -0.00000 -0.00683 0.00000 -0.01568 -0.01579 -0.01579 D45 -1.04720 0.02708 0.00000 0.03793 0.03795 -1.00925 D46 1.04720 0.02765 0.00000 0.03891 0.03893 1.08613 D47 3.14159 0.02576 0.00000 0.03566 0.03564 -3.10596 D48 3.14159 -0.03163 0.00000 -0.04576 -0.04597 3.09562 D49 -1.04720 -0.03106 0.00000 -0.04478 -0.04499 -1.09219 D50 1.04720 -0.03296 0.00000 -0.04803 -0.04829 0.99891 D51 1.04720 0.00710 0.00000 0.01287 0.01311 1.06031 D52 3.14159 0.00767 0.00000 0.01385 0.01409 -3.12750 D53 -1.04720 0.00577 0.00000 0.01060 0.01079 -1.03640 D54 3.14159 0.02231 0.00000 0.04241 0.04189 -3.09970 D55 1.04720 0.05292 0.00000 0.08493 0.08427 1.13146 D56 -1.04720 0.02265 0.00000 0.03703 0.03670 -1.01049 D57 -1.04720 0.00330 0.00000 0.02616 0.02596 -1.02124 D58 3.14159 0.03391 0.00000 0.06868 0.06833 -3.07326 D59 1.04720 0.00364 0.00000 0.02078 0.02077 1.06797 D60 1.04720 -0.00321 0.00000 0.00607 0.00674 1.05394 D61 -1.04720 0.02741 0.00000 0.04859 0.04912 -0.99808 D62 3.14159 -0.00287 0.00000 0.00070 0.00156 -3.14004 D63 3.14159 -0.00718 0.00000 -0.00798 -0.00810 3.13349 D64 -1.04720 -0.00836 0.00000 -0.01000 -0.01014 -1.05733 D65 1.04720 -0.00724 0.00000 -0.00807 -0.00820 1.03899 D66 -1.04720 0.00797 0.00000 0.00968 0.00960 -1.03760 D67 1.04720 0.00679 0.00000 0.00766 0.00756 1.05476 D68 3.14159 0.00791 0.00000 0.00959 0.00949 -3.13210 D69 1.04720 0.00223 0.00000 0.00414 0.00437 1.05157 D70 3.14159 0.00105 0.00000 0.00212 0.00233 -3.13926 D71 -1.04720 0.00218 0.00000 0.00405 0.00427 -1.04293 D72 3.14159 -0.00803 0.00000 -0.01529 -0.01588 3.12571 D73 -1.04720 -0.00219 0.00000 -0.00528 -0.00575 -1.05295 D74 1.04720 -0.00044 0.00000 -0.00229 -0.00282 1.04438 D75 1.04720 -0.00730 0.00000 -0.01064 -0.01060 1.03660 D76 3.14159 -0.00146 0.00000 -0.00062 -0.00046 3.14113 D77 -1.04720 0.00028 0.00000 0.00237 0.00247 -1.04473 D78 -1.04720 0.00547 0.00000 0.01038 0.01075 -1.03645 D79 1.04720 0.01131 0.00000 0.02040 0.02088 1.06808 D80 -3.14159 0.01305 0.00000 0.02338 0.02381 -3.11778 D81 1.04720 -0.02664 0.00000 -0.03952 -0.03925 1.00795 D82 3.14159 -0.02684 0.00000 -0.03986 -0.03961 3.10199 D83 -1.04720 -0.02627 0.00000 -0.03888 -0.03863 -1.08583 D84 3.14159 0.03499 0.00000 0.05467 0.05455 -3.08704 D85 -1.04720 0.03479 0.00000 0.05433 0.05420 -0.99300 D86 1.04720 0.03536 0.00000 0.05531 0.05517 1.10237 D87 -1.04720 -0.00676 0.00000 -0.01177 -0.01189 -1.05909 D88 1.04720 -0.00696 0.00000 -0.01211 -0.01224 1.03495 D89 3.14159 -0.00639 0.00000 -0.01113 -0.01127 3.13032 D90 -1.04720 -0.00026 0.00000 0.00105 0.00191 -1.04529 D91 1.04720 -0.00067 0.00000 0.01228 0.01349 1.06068 D92 3.14159 0.00562 0.00000 0.01747 0.01815 -3.12344 D93 3.14159 -0.00422 0.00000 -0.02035 -0.02070 3.12089 D94 -1.04720 -0.00462 0.00000 -0.00912 -0.00913 -1.05632 D95 1.04720 0.00166 0.00000 -0.00393 -0.00446 1.04273 D96 1.04720 0.00249 0.00000 -0.00105 -0.00172 1.04548 D97 3.14159 0.00209 0.00000 0.01018 0.00985 -3.13174 D98 -1.04720 0.00837 0.00000 0.01537 0.01452 -1.03268 D99 3.14159 0.02950 0.00000 0.04403 0.04398 -3.09761 D100 -1.04720 0.02972 0.00000 0.04441 0.04437 -1.00283 D101 1.04720 0.03040 0.00000 0.04557 0.04552 1.09272 D102 1.04720 -0.02967 0.00000 -0.04406 -0.04400 1.00320 D103 3.14159 -0.02945 0.00000 -0.04367 -0.04362 3.09798 D104 -1.04720 -0.02878 0.00000 -0.04252 -0.04246 -1.08966 D105 -1.04720 0.00014 0.00000 0.00038 0.00037 -1.04683 D106 1.04720 0.00036 0.00000 0.00076 0.00075 1.04795 D107 -3.14159 0.00103 0.00000 0.00192 0.00191 -3.13969 D108 3.14159 -0.00364 0.00000 -0.01183 -0.01173 3.12986 D109 -1.04720 -0.01080 0.00000 -0.02410 -0.02406 -1.07126 D110 1.04720 -0.00130 0.00000 -0.00780 -0.00765 1.03955 D111 -1.04720 0.00363 0.00000 0.00923 0.00894 -1.03825 D112 1.04720 -0.00353 0.00000 -0.00304 -0.00338 1.04381 D113 3.14159 0.00598 0.00000 0.01326 0.01303 -3.12856 D114 1.04720 -0.00631 0.00000 -0.01249 -0.01230 1.03490 D115 -3.14159 -0.01347 0.00000 -0.02476 -0.02463 3.11696 D116 -1.04720 -0.00396 0.00000 -0.00847 -0.00822 -1.05541 Item Value Threshold Converged? Maximum Force 0.079125 0.000450 NO RMS Force 0.019685 0.000300 NO Maximum Displacement 0.981594 0.001800 NO RMS Displacement 0.233886 0.001200 NO Predicted change in Energy=-1.149886D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052799 -0.345106 0.038278 2 6 0 -0.675098 0.404369 -1.156156 3 6 0 -1.880462 -0.385480 -1.703264 4 6 0 -2.548385 0.315890 -2.903990 5 6 0 -2.114776 1.469247 -3.395349 6 5 0 -2.813717 2.153929 -4.638440 7 6 0 -4.085397 1.386798 -5.262372 8 6 0 -5.162066 1.357545 -4.147250 9 1 0 -4.778331 0.865571 -3.256680 10 1 0 -5.451198 2.377715 -3.889151 11 1 0 -6.042912 0.816283 -4.494577 12 6 0 -4.706764 2.040338 -6.535839 13 6 0 -5.945135 1.235930 -6.983904 14 1 0 -6.385518 1.697349 -7.870295 15 1 0 -5.649910 0.212113 -7.222364 16 1 0 -6.689567 1.217285 -6.187587 17 6 0 -3.721807 2.019590 -7.732307 18 1 0 -4.199387 2.470123 -8.605339 19 1 0 -2.813489 2.561125 -7.518931 20 1 0 -3.462146 0.983815 -7.962650 21 1 0 -5.005119 3.063163 -6.295679 22 1 0 -3.798117 0.368762 -5.539438 23 6 0 -2.245595 3.537385 -5.214016 24 6 0 -0.777383 3.301904 -5.642669 25 1 0 -0.726192 2.501709 -6.383373 26 1 0 -0.369350 4.216738 -6.078593 27 1 0 -0.176097 3.019940 -4.778865 28 6 0 -2.315655 4.744515 -4.207859 29 6 0 -3.789301 4.977390 -3.819964 30 1 0 -3.865586 5.840710 -3.155780 31 1 0 -4.383841 5.162545 -4.716783 32 1 0 -4.179435 4.097062 -3.306514 33 6 0 -1.513793 4.552087 -2.905831 34 1 0 -1.616688 5.444566 -2.284318 35 1 0 -1.895331 3.701529 -2.357607 36 1 0 -0.457905 4.396407 -3.129825 37 1 0 -1.919820 5.624863 -4.720977 38 1 0 -2.843350 3.828903 -6.068954 39 1 0 -1.248844 1.931795 -2.941963 40 1 0 -3.408115 -0.166715 -3.360973 41 1 0 -1.539860 -1.373757 -2.021140 42 1 0 -2.620534 -0.496040 -0.907128 43 1 0 -1.005658 1.391587 -0.829070 44 1 0 0.073558 0.514689 -1.942363 45 1 0 0.800630 0.215621 0.424299 46 1 0 -0.795007 -0.457620 0.830923 47 1 0 0.283279 -1.333575 -0.280740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541311 0.000000 3 C 2.524866 1.541458 0.000000 4 C 3.914307 2.563583 1.542655 0.000000 5 C 4.396977 2.867163 2.521520 1.326530 0.000000 6 B 5.978255 4.445330 3.991844 2.541083 1.581956 7 C 6.881731 5.427368 4.546422 3.011845 2.715865 8 C 6.820723 5.476137 4.447485 3.076048 3.140671 9 H 5.886691 4.632648 3.517935 2.323617 2.734626 10 H 7.209796 5.845895 5.016323 3.694318 3.492974 11 H 7.601121 6.334679 5.153799 3.871961 4.130971 12 C 8.400520 6.918939 6.101340 4.563184 4.111840 13 C 9.302168 7.901103 6.858257 5.387957 5.253934 14 H 10.335399 8.908444 7.916184 6.426212 6.190026 15 H 9.184501 7.847586 6.710165 5.317761 5.359441 16 H 9.233046 7.883525 6.767976 5.361335 5.365519 17 C 8.912653 7.425439 6.747167 5.252823 4.657750 18 H 9.991587 8.495780 7.821158 6.314420 5.700119 19 H 8.554472 7.050477 6.585970 5.138972 4.322538 20 H 8.797983 7.377788 6.599742 5.183736 4.786574 21 H 8.732742 7.227238 6.538111 5.008653 4.393924 22 H 6.756324 5.382163 4.354596 2.917226 2.939698 23 C 6.889752 5.361761 5.277080 3.975667 2.757147 24 C 6.789614 5.341814 5.507495 4.421887 3.193384 25 H 7.056586 5.632517 5.618863 4.494918 3.452887 26 H 7.637194 6.233621 6.527433 5.481141 4.218414 27 H 5.877380 4.496024 4.895004 4.056450 2.842048 28 C 7.003886 5.553484 5.725315 4.622440 3.380518 29 C 7.561510 6.140575 6.073258 4.910037 3.910423 30 H 7.937484 6.612981 6.694472 5.685249 4.715126 31 H 8.467747 7.005218 6.791817 5.490462 4.531589 32 H 6.924566 5.526338 5.286669 4.137585 3.343071 33 C 5.897862 4.579120 5.095114 4.360705 3.178791 34 H 6.431213 5.250041 5.864865 5.249321 4.157601 35 H 5.050786 3.715336 4.139085 3.491069 2.471466 36 H 5.716898 4.458577 5.188949 4.590395 3.374017 37 H 7.859822 6.442891 6.725501 5.646391 4.366285 38 H 7.906187 6.369013 6.143893 4.737642 3.639637 39 H 3.936577 2.418951 2.702421 2.073981 1.081363 40 H 4.779631 3.557631 2.264857 1.086682 2.085733 41 H 2.740561 2.158180 1.092586 2.156723 3.209618 42 H 2.740408 2.158118 1.092595 2.156825 3.210824 43 H 2.162483 1.091263 2.165056 2.800433 2.796777 44 H 2.162904 1.091228 2.164640 2.799791 2.794843 45 H 1.091681 2.170538 3.475069 4.722654 4.965972 46 H 1.091705 2.169306 2.757812 4.197884 4.828663 47 H 1.091693 2.169168 2.757578 4.197678 4.827760 6 7 8 9 10 6 B 0.000000 7 C 1.610885 0.000000 8 C 2.527892 1.550345 0.000000 9 H 2.725589 2.185094 1.087385 0.000000 10 H 2.750967 2.175561 1.091311 1.771822 0.000000 11 H 3.498241 2.178729 1.090637 1.770306 1.776158 12 C 2.682658 1.560426 2.525641 3.483975 2.770011 13 C 4.018669 2.538712 2.945266 3.923111 3.335438 14 H 4.838504 3.491170 3.933620 4.955840 4.145523 15 H 4.300152 2.769324 3.317580 4.112580 3.979904 16 H 4.277777 2.768837 2.552628 3.516638 2.857091 17 C 3.227179 2.575500 3.919857 4.741228 4.229526 18 H 4.213828 3.515966 4.694586 5.614082 4.880369 19 H 2.909130 2.844091 4.281665 4.990220 4.490707 20 H 3.583294 2.800418 4.193647 4.887993 4.742645 21 H 2.894027 2.173434 2.747638 3.757175 2.541693 22 H 2.228826 1.093478 2.185460 2.533500 3.080912 23 C 1.602498 2.830589 3.794140 4.169473 3.657320 24 C 2.544205 3.841252 5.024167 5.257019 5.076760 25 H 2.742900 3.712671 5.097679 5.373359 5.344361 26 H 3.507727 4.741707 5.905523 6.215515 5.831023 27 H 2.779700 4.264218 5.293617 5.304612 5.388017 28 C 2.672938 3.939321 4.424624 4.692091 3.941439 29 C 3.097354 3.880795 3.885213 4.266442 3.086259 30 H 4.110604 4.931874 4.771021 5.059179 3.878702 31 H 3.394583 3.826617 3.925306 4.555383 3.095077 32 H 2.723046 3.343614 3.029415 3.286898 2.216529 33 C 3.231548 4.710148 5.005609 4.936670 4.604125 34 H 4.219368 5.606141 5.722234 5.648776 5.165707 35 H 2.905288 4.311848 4.400982 4.142786 4.091735 36 H 3.585315 5.173413 5.692010 5.581127 5.439179 37 H 3.585142 4.789993 5.389928 5.741613 4.868935 38 H 2.202903 2.856069 3.895767 4.520439 3.695721 39 H 2.318664 3.705044 4.134705 3.700426 4.330795 40 H 2.714889 2.547044 2.453150 1.718715 3.305645 41 H 4.573570 4.960444 5.010062 4.126601 5.732501 42 H 4.580649 4.965788 4.515922 3.468496 5.016332 43 H 4.285038 5.398054 5.318572 4.516973 5.486289 44 H 4.276949 5.392581 5.743142 5.038985 6.146850 45 H 6.515510 7.588355 7.599789 6.715418 7.897205 46 H 6.388217 7.166365 6.866458 5.858857 7.210988 47 H 6.383073 7.162571 7.200265 6.269957 7.725188 11 12 13 14 15 11 H 0.000000 12 C 2.729533 0.000000 13 C 2.526343 1.543178 0.000000 14 H 3.505585 2.171781 1.092032 0.000000 15 H 2.821399 2.168698 1.091890 1.779567 0.000000 16 H 1.856138 2.174903 1.090251 1.776067 1.778207 17 C 4.161534 1.549873 2.473341 2.686678 2.691579 18 H 4.799180 2.173701 2.683267 2.432415 3.019147 19 H 4.756087 2.195946 3.442325 3.691742 3.694739 20 H 4.326193 2.168203 2.680810 3.010609 2.435130 21 H 3.060956 1.092183 2.167041 2.500074 3.066430 22 H 2.516170 2.147702 2.729130 3.727289 2.507173 23 C 4.726691 3.169498 4.702744 5.251716 5.165294 24 C 5.934831 4.222480 5.724755 6.244045 5.981954 25 H 5.888609 4.010120 5.403721 5.906429 5.494466 26 H 6.801581 4.874315 6.387032 6.764008 6.725292 27 H 6.273471 4.957169 6.428584 7.061381 6.619457 28 C 5.422698 4.295284 5.761052 6.265976 6.383351 29 C 4.780029 4.104143 5.353192 5.822731 6.143783 30 H 5.637197 5.155115 6.339011 6.763443 7.169521 31 H 4.657454 3.627867 4.795391 5.094991 5.691015 32 H 3.955699 3.864806 4.982667 5.608344 5.708679 33 C 6.082209 5.448019 6.874909 7.518587 7.387510 34 H 6.774785 6.262010 7.650764 8.245394 8.248015 35 H 5.485774 5.302955 6.624403 7.387033 7.066736 36 H 6.772898 5.933363 7.412978 8.055655 7.823946 37 H 6.338264 4.889745 6.370772 6.729490 7.033376 38 H 4.668162 2.624740 4.145083 4.509469 4.721049 39 H 5.161207 4.988480 6.235115 7.122418 6.375619 40 H 3.032078 4.078890 4.639991 5.716087 4.481015 41 H 5.584947 6.485972 7.130633 8.192967 6.816174 42 H 5.128806 6.516744 7.140021 8.214120 7.039944 43 H 6.256265 6.832736 7.893329 8.866524 7.989647 44 H 6.634452 6.802874 7.884287 8.846396 7.792820 45 H 8.449272 9.061153 10.071139 11.074138 10.004046 46 H 7.584477 8.706941 9.511228 10.564512 9.427305 47 H 7.899304 8.683898 9.504099 10.548019 9.261643 16 17 18 19 20 16 H 0.000000 17 C 3.440560 0.000000 18 H 3.690004 1.092359 0.000000 19 H 4.313046 1.078810 1.763314 0.000000 20 H 3.690746 1.092389 1.779238 1.762257 0.000000 21 H 2.501263 2.190852 2.517028 2.559615 3.079488 22 H 3.082300 2.745858 3.738514 3.113574 2.522523 23 C 5.106819 3.290090 4.056775 2.566754 3.944073 24 C 6.292574 3.831520 4.602106 2.866154 4.238372 25 H 6.103271 3.320508 4.123253 2.376938 3.504791 26 H 6.996695 4.336034 4.909612 3.284729 4.854570 27 H 6.903576 4.721820 5.579522 3.830707 5.008035 28 C 5.957498 4.671639 5.297087 3.997278 5.436521 29 C 5.306183 4.905055 5.417967 4.524700 5.763465 30 H 6.208284 5.963742 6.416383 5.558748 6.845305 31 H 4.800491 4.405659 4.733289 4.133452 5.370936 32 H 4.784816 4.910494 5.543002 4.687149 5.646806 33 C 6.977068 5.880794 6.635615 5.189782 6.488457 34 H 7.670692 6.770714 7.448017 6.094895 7.453018 35 H 6.620039 5.920501 6.771941 5.364961 6.423191 36 H 7.634812 6.122513 6.905832 5.308606 6.635319 37 H 6.657941 5.031228 5.498825 4.244253 5.867414 38 H 4.650593 2.609989 3.180938 1.926288 3.473258 39 H 6.375427 5.391720 6.408535 4.877787 5.568183 40 H 4.546771 4.897642 5.923040 5.008324 4.743634 41 H 7.112823 6.992362 8.074662 6.879762 6.674943 42 H 6.883005 7.356919 8.399604 7.286936 7.258007 43 H 7.813508 7.444900 8.475465 7.027825 7.555698 44 H 8.015948 7.084699 8.153344 6.604623 6.997509 45 H 10.041086 9.499314 10.564909 9.036490 9.439401 46 H 9.317222 9.382518 10.450097 9.105337 9.301521 47 H 9.487798 9.100016 10.191239 8.783512 8.854956 21 22 23 24 25 21 H 0.000000 22 H 3.047713 0.000000 23 C 3.001642 3.543501 0.000000 24 C 4.284527 4.211747 1.547528 0.000000 25 H 4.316496 3.833851 2.179130 1.091593 0.000000 26 H 4.782072 5.182090 2.174697 1.092448 1.778076 27 H 5.061823 4.552609 2.177138 1.089591 1.773588 28 C 3.797256 4.808120 1.573030 2.550703 3.505629 29 C 3.357327 4.918956 2.529827 3.898867 4.699224 30 H 4.344222 5.968970 3.487981 4.708200 5.605540 31 H 2.699315 4.898999 2.731388 4.162426 4.820370 32 H 3.268915 4.362520 2.773362 4.202839 4.892556 33 C 5.088942 5.445570 2.625428 3.097667 4.113109 34 H 5.765723 6.412350 3.551900 4.071113 5.124027 35 H 5.058330 4.985176 2.882482 3.493014 4.360419 36 H 5.698889 5.760658 2.877083 2.759419 3.774578 37 H 4.308255 5.641319 2.169511 2.747875 3.733953 38 H 2.304562 3.628298 1.083149 2.174319 2.518464 39 H 5.161105 3.960901 2.955276 3.064847 3.527218 40 H 4.647046 2.276960 4.301811 4.915100 4.842324 41 H 7.068660 4.529295 5.900155 5.963107 5.891550 42 H 6.884087 4.857250 5.912562 6.344047 6.524131 43 H 6.976652 5.570598 5.036829 5.183837 5.671046 44 H 7.158145 5.286786 5.021839 4.710088 4.930559 45 H 9.325949 7.532468 7.218324 6.987372 7.341783 46 H 8.994967 7.091056 7.389558 7.486103 7.797976 47 H 9.136627 6.870928 7.379612 7.166796 7.278088 26 27 28 29 30 26 H 0.000000 27 H 1.777349 0.000000 28 C 2.750690 2.806762 0.000000 29 C 4.168461 4.219757 1.541534 0.000000 30 H 4.837746 4.919703 2.170438 1.091916 0.000000 31 H 4.343410 4.722258 2.170518 1.091808 1.779109 32 H 4.713331 4.399400 2.169168 1.091243 1.778069 33 C 3.389488 2.764989 1.541197 2.488868 2.693316 34 H 4.178509 3.765220 2.163015 2.701242 2.444160 35 H 4.054602 3.046772 2.165161 2.711722 3.015805 36 H 2.955564 2.166428 2.175907 3.451382 3.701212 37 H 2.495975 3.135211 1.093156 2.173938 2.506479 38 H 2.504233 3.071317 2.140206 2.696628 3.684958 39 H 3.979061 2.389362 3.263736 4.062076 4.708787 40 H 5.986169 4.755116 5.102045 5.178590 6.028312 41 H 7.006187 5.363717 6.543458 6.973724 7.664524 42 H 7.349977 5.773018 6.200902 6.309443 6.838201 43 H 5.995320 4.352078 4.937047 5.436185 5.778189 44 H 5.568638 3.792670 5.360245 6.193768 6.734666 45 H 7.724338 5.990919 7.188810 7.858478 8.138314 46 H 8.352977 6.629192 7.400264 7.754734 8.061713 47 H 8.052764 6.276722 7.688946 8.303030 8.772075 31 32 33 34 35 31 H 0.000000 32 H 1.779296 0.000000 33 C 3.448099 2.733723 0.000000 34 H 3.695072 3.070557 1.092422 0.000000 35 H 3.727327 2.504796 1.081467 1.766690 0.000000 36 H 4.303299 3.737728 1.090554 1.776597 1.773520 37 H 2.507022 3.072579 2.147199 2.462053 3.047184 38 H 2.445420 3.080277 3.506575 4.294012 3.832631 39 H 4.839002 3.661918 2.633901 3.592683 1.972657 40 H 5.584915 4.333324 5.105165 5.987894 4.273005 41 H 7.620889 6.208816 5.991576 6.823833 5.098832 42 H 7.045730 5.411452 5.541054 6.180224 4.499933 43 H 6.383303 4.850793 3.815744 4.349454 2.909257 44 H 7.012016 5.725579 4.443932 5.222791 3.768938 45 H 8.819383 7.333867 5.937277 6.365681 5.211407 46 H 8.674274 7.022669 6.291037 6.724262 5.354994 47 H 9.146588 7.652644 6.690410 7.318976 5.866174 36 37 38 39 40 36 H 0.000000 37 H 2.485571 0.000000 38 H 3.827648 2.428049 0.000000 39 H 2.595225 4.153775 3.989929 0.000000 40 H 5.438682 6.132456 4.859741 3.040027 0.000000 41 H 5.974496 7.510936 6.719490 3.443730 2.596628 42 H 5.792529 7.245820 6.737894 3.452024 2.598094 43 H 3.823932 5.822651 6.064157 2.194376 3.822387 44 H 4.093929 6.148831 6.043269 2.180856 3.820839 45 H 5.629803 7.945729 8.276275 4.298525 5.673447 46 H 6.273974 8.311763 8.377248 4.488869 4.948227 47 H 6.441998 8.543372 8.362440 4.482427 4.947301 41 42 43 44 45 41 H 0.000000 42 H 1.783049 0.000000 43 H 3.058354 2.485368 0.000000 44 H 2.485066 3.058009 1.781313 0.000000 45 H 3.739544 3.739455 2.493292 2.493825 0.000000 46 H 3.086807 2.520883 2.493896 3.064459 1.778947 47 H 2.520802 3.086415 3.064071 2.494205 1.778972 46 47 46 H 0.000000 47 H 1.779268 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.463170 -0.769718 -0.215147 2 6 0 3.961099 -0.425890 -0.249827 3 6 0 3.125270 -1.687130 0.044719 4 6 0 1.608459 -1.406691 0.024168 5 6 0 1.102512 -0.205809 -0.223987 6 5 0 -0.459324 0.044021 -0.252989 7 6 0 -1.398052 -1.229442 0.050379 8 6 0 -1.076463 -1.667000 1.502513 9 1 0 -0.019166 -1.898082 1.608015 10 1 0 -1.331708 -0.861925 2.193646 11 1 0 -1.656455 -2.553711 1.761051 12 6 0 -2.933460 -0.975477 -0.063445 13 6 0 -3.703913 -2.259154 0.310685 14 1 0 -4.778769 -2.079936 0.239270 15 1 0 -3.428773 -3.063874 -0.374111 16 1 0 -3.461981 -2.558995 1.330593 17 6 0 -3.353162 -0.626802 -1.514093 18 1 0 -4.433889 -0.472850 -1.553765 19 1 0 -2.864861 0.265336 -1.873930 20 1 0 -3.086860 -1.457308 -2.171860 21 1 0 -3.208615 -0.172922 0.624348 22 1 0 -1.159465 -2.034356 -0.650252 23 6 0 -1.029796 1.506019 -0.577216 24 6 0 -0.519999 1.909998 -1.981406 25 1 0 -0.839612 1.175189 -2.722674 26 1 0 -0.923919 2.888029 -2.252968 27 1 0 0.568399 1.960903 -1.983908 28 6 0 -0.632014 2.612021 0.468228 29 6 0 -1.176220 2.201286 1.850785 30 1 0 -0.949538 2.978127 2.583870 31 1 0 -2.258127 2.064572 1.797589 32 1 0 -0.711717 1.265966 2.167367 33 6 0 0.883262 2.852597 0.614342 34 1 0 1.053244 3.641964 1.350135 35 1 0 1.370947 1.949535 0.955243 36 1 0 1.312591 3.159664 -0.339961 37 1 0 -1.093236 3.549851 0.147702 38 1 0 -2.112161 1.465686 -0.568866 39 1 0 1.782309 0.608969 -0.432216 40 1 0 0.935125 -2.236999 0.219329 41 1 0 3.350853 -2.444183 -0.710084 42 1 0 3.396983 -2.067760 1.032168 43 1 0 3.748461 0.335034 0.502925 44 1 0 3.701881 -0.041249 -1.237569 45 1 0 6.053443 0.124547 -0.424037 46 1 0 5.731570 -1.153210 0.771116 47 1 0 5.685506 -1.528966 -0.967412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5909395 0.2976727 0.2395823 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1167.9930834467 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.55D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998690 0.050242 0.002461 -0.009380 Ang= 5.87 deg. ExpMin= 1.27D-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) = -615.099112830 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0096 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 -0.002187403 0.008719199 -0.008999827 2 6 -0.004368245 -0.018352879 0.010288296 3 6 -0.000708078 0.022060706 -0.018404499 4 6 0.014361790 -0.025193778 0.025645882 5 6 -0.004177708 0.019656322 -0.027471825 6 5 0.002198688 -0.005361797 0.003790203 7 6 0.000355207 0.023640037 -0.002890519 8 6 0.001607785 -0.006540751 -0.003542291 9 1 -0.008792293 0.004683254 0.001911379 10 1 -0.003782872 0.001499176 0.002170408 11 1 -0.003084314 0.000128718 0.005181108 12 6 0.007175916 -0.022700587 -0.007622042 13 6 0.001776902 0.012608705 0.003944157 14 1 -0.003329357 -0.001594741 -0.002633439 15 1 -0.001382969 -0.003398438 -0.001175030 16 1 -0.005520225 -0.001747885 -0.004730182 17 6 -0.011623779 0.001860756 0.008908726 18 1 0.001188551 -0.000257172 -0.004059240 19 1 0.008088470 0.002977438 -0.001754614 20 1 0.001078765 -0.002190155 -0.002792804 21 1 -0.000616228 0.004181385 -0.001190315 22 1 -0.000241231 -0.005931954 0.001844469 23 6 0.006992137 0.000099894 0.021510952 24 6 -0.011145802 0.000976160 -0.002767119 25 1 0.005087013 -0.001550710 -0.002741302 26 1 0.004298623 0.001275277 -0.002108516 27 1 0.004251916 -0.001645359 -0.001075805 28 6 -0.010464695 -0.015554315 0.006698337 29 6 0.010776728 0.006827309 -0.007119960 30 1 -0.004292685 0.001907378 0.001992262 31 1 -0.005176893 0.000784996 -0.000192648 32 1 -0.002960356 -0.000325778 0.002481808 33 6 -0.000081309 0.008178542 -0.012813740 34 1 0.001974302 0.001685479 0.002331532 35 1 -0.000935456 -0.002305078 0.006656063 36 1 0.003906930 -0.000292907 0.004308775 37 1 -0.000288793 0.004160985 -0.002427835 38 1 0.000092477 0.005614312 -0.006274000 39 1 0.001786196 -0.001040063 0.000627923 40 1 0.006158153 -0.006509752 0.003802022 41 1 -0.002715677 -0.006100501 0.001612963 42 1 -0.003082092 -0.005801562 0.002207585 43 1 0.001289181 0.003854529 -0.001143380 44 1 0.001763232 0.003417133 -0.001629398 45 1 0.002465668 -0.001328295 0.003444125 46 1 0.000408525 -0.001939331 0.003845369 47 1 0.001875302 -0.003133904 0.002355987 ------------------------------------------------------------------- Cartesian Forces: Max 0.027471825 RMS 0.007687781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029888483 RMS 0.005899396 Search for a local minimum. Step number 2 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.11D-02 DEPred=-1.15D-01 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 5.0454D-01 1.2616D+00 Trust test= 5.32D-01 RLast= 4.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00251 0.00367 0.00369 0.00369 0.00416 Eigenvalues --- 0.01478 0.01821 0.03292 0.03604 0.03790 Eigenvalues --- 0.03918 0.04015 0.04051 0.04165 0.04427 Eigenvalues --- 0.04542 0.04774 0.04849 0.04881 0.04936 Eigenvalues --- 0.05039 0.05368 0.05435 0.05508 0.05525 Eigenvalues --- 0.05561 0.05609 0.05613 0.05623 0.05642 Eigenvalues --- 0.05651 0.05651 0.05653 0.05660 0.05664 Eigenvalues --- 0.05673 0.05717 0.05771 0.07737 0.09121 Eigenvalues --- 0.11766 0.12702 0.15374 0.15694 0.15811 Eigenvalues --- 0.15987 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16135 0.16428 0.17134 Eigenvalues --- 0.18117 0.18209 0.20612 0.21469 0.21959 Eigenvalues --- 0.22024 0.22544 0.24903 0.25381 0.26011 Eigenvalues --- 0.26018 0.27941 0.28412 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.34231 0.34661 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.63302 0.75957 RFO step: Lambda=-8.85746218D-02 EMin= 2.36780074D-03 Quartic linear search produced a step of 0.63311. Iteration 1 RMS(Cart)= 0.27831085 RMS(Int)= 0.01836754 Iteration 2 RMS(Cart)= 0.06978760 RMS(Int)= 0.00140769 Iteration 3 RMS(Cart)= 0.00258581 RMS(Int)= 0.00087145 Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00087145 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91265 0.00041 0.00157 -0.00037 0.00120 2.91386 R2 2.06298 0.00246 0.00201 0.00593 0.00794 2.07092 R3 2.06302 0.00271 0.00204 0.00678 0.00882 2.07184 R4 2.06300 0.00273 0.00203 0.00684 0.00887 2.07187 R5 2.91293 -0.00062 0.00174 -0.00484 -0.00309 2.90984 R6 2.06219 0.00275 0.00151 0.00766 0.00917 2.07136 R7 2.06212 0.00273 0.00147 0.00763 0.00910 2.07122 R8 2.91520 -0.00791 0.00318 -0.03692 -0.03374 2.88145 R9 2.06469 0.00420 0.00309 0.01059 0.01368 2.07837 R10 2.06470 0.00428 0.00310 0.01086 0.01396 2.07867 R11 2.50678 0.02989 0.02097 0.02951 0.05048 2.55726 R12 2.05353 -0.00358 -0.00397 -0.00716 -0.01113 2.04240 R13 2.98946 0.00775 0.01430 0.01621 0.03052 3.01998 R14 2.04348 0.00125 -0.01033 0.01881 0.00848 2.05196 R15 3.04413 0.01333 0.04891 -0.00295 0.04597 3.09010 R16 3.02828 0.00618 0.03888 -0.02196 0.01692 3.04521 R17 2.92973 0.01388 0.01238 0.04125 0.05363 2.98336 R18 2.94878 0.00766 0.02444 -0.00032 0.02412 2.97289 R19 2.06637 0.00499 0.00416 0.01190 0.01606 2.08244 R20 2.05486 -0.00366 -0.00313 -0.00860 -0.01173 2.04313 R21 2.06228 0.00292 0.00157 0.00815 0.00972 2.07200 R22 2.06101 0.00078 0.00076 0.00169 0.00246 2.06346 R23 2.91618 0.00506 0.00380 0.01598 0.01978 2.93596 R24 2.92884 -0.00107 0.01181 -0.01991 -0.00810 2.92073 R25 2.06393 0.00382 0.00261 0.00991 0.01252 2.07645 R26 2.06364 0.00281 0.00243 0.00656 0.00899 2.07263 R27 2.06337 0.00307 0.00226 0.00773 0.00999 2.07337 R28 2.06028 0.00034 0.00030 0.00080 0.00110 2.06138 R29 2.06426 0.00262 0.00282 0.00535 0.00817 2.07243 R30 2.03865 0.00796 -0.01339 0.04684 0.03345 2.07211 R31 2.06432 0.00292 0.00286 0.00638 0.00924 2.07355 R32 2.92440 0.00492 0.00901 0.00856 0.01756 2.94196 R33 2.97260 0.00545 0.03952 -0.02922 0.01029 2.98289 R34 2.04685 0.00641 -0.00820 0.03414 0.02594 2.07280 R35 2.06281 0.00324 0.00191 0.00881 0.01072 2.07353 R36 2.06443 0.00351 0.00293 0.00838 0.01131 2.07574 R37 2.05903 0.00192 -0.00049 0.00748 0.00699 2.06602 R38 2.91308 0.00225 0.00184 0.00693 0.00877 2.92185 R39 2.91244 0.00203 0.00143 0.00653 0.00796 2.92040 R40 2.06576 0.00439 0.00378 0.01029 0.01407 2.07983 R41 2.06342 0.00302 0.00229 0.00751 0.00980 2.07323 R42 2.06322 0.00311 0.00216 0.00801 0.01018 2.07340 R43 2.06215 0.00249 0.00149 0.00675 0.00824 2.07039 R44 2.06438 0.00252 0.00290 0.00489 0.00779 2.07216 R45 2.04368 0.00552 -0.01021 0.03376 0.02356 2.06723 R46 2.06085 0.00294 0.00066 0.00950 0.01016 2.07101 A1 1.91760 0.00394 0.00441 0.02024 0.02437 1.94197 A2 1.91589 0.00334 0.00333 0.01727 0.02035 1.93624 A3 1.91571 0.00337 0.00322 0.01757 0.02054 1.93625 A4 1.90465 -0.00363 -0.00379 -0.01850 -0.02256 1.88209 A5 1.90470 -0.00364 -0.00375 -0.01857 -0.02259 1.88211 A6 1.90514 -0.00350 -0.00348 -0.01869 -0.02236 1.88278 A7 1.91942 0.00572 0.00556 0.02684 0.03226 1.95169 A8 1.90702 -0.00135 -0.00229 -0.00246 -0.00491 1.90211 A9 1.90763 -0.00135 -0.00190 -0.00280 -0.00486 1.90277 A10 1.91035 -0.00110 -0.00018 -0.00160 -0.00187 1.90848 A11 1.90982 -0.00111 -0.00052 -0.00144 -0.00205 1.90777 A12 1.90955 -0.00084 -0.00069 -0.01876 -0.01953 1.89002 A13 1.96261 0.01830 0.03290 0.06286 0.09497 2.05757 A14 1.89967 -0.00316 -0.00694 0.00096 -0.00634 1.89334 A15 1.89958 -0.00327 -0.00700 0.00034 -0.00705 1.89253 A16 1.89628 -0.00562 -0.00909 -0.01395 -0.02426 1.87202 A17 1.89641 -0.00549 -0.00900 -0.01298 -0.02320 1.87321 A18 1.90882 -0.00110 -0.00115 -0.03989 -0.04198 1.86684 A19 2.14371 0.01917 0.03122 0.05898 0.09009 2.23380 A20 2.05777 -0.01761 -0.02319 -0.07168 -0.09497 1.96280 A21 2.08171 -0.00157 -0.00803 0.01261 0.00445 2.08616 A22 2.12111 0.02900 0.01691 0.12495 0.14051 2.26162 A23 2.06958 -0.01600 -0.01571 -0.06511 -0.08216 1.98742 A24 2.09224 -0.01311 -0.00137 -0.06167 -0.06442 2.02782 A25 2.03424 0.02683 -0.03808 0.17025 0.13139 2.16564 A26 2.09353 -0.01442 -0.00055 -0.06528 -0.06622 2.02731 A27 2.15541 -0.01241 0.03863 -0.10514 -0.06692 2.08849 A28 1.85316 0.00474 -0.03638 0.08239 0.04587 1.89903 A29 2.01639 -0.00076 0.06696 -0.06363 0.00272 2.01911 A30 1.91145 -0.00109 0.00052 -0.00602 -0.00563 1.90582 A31 1.89480 -0.00116 -0.01003 0.01268 0.00272 1.89752 A32 1.92531 0.00080 0.00929 -0.01378 -0.00532 1.91999 A33 1.86268 -0.00244 -0.03036 -0.01149 -0.04239 1.82029 A34 1.93109 0.01176 0.01295 0.06279 0.07442 2.00550 A35 1.91396 0.00106 0.00210 0.00149 0.00345 1.91741 A36 1.91898 0.00589 0.00528 0.03152 0.03568 1.95466 A37 1.89942 -0.00668 -0.00710 -0.03462 -0.04207 1.85735 A38 1.89790 -0.00762 -0.00806 -0.03333 -0.04340 1.85450 A39 1.90209 -0.00483 -0.00541 -0.03007 -0.03536 1.86674 A40 1.91579 0.01068 0.00326 0.06912 0.07302 1.98881 A41 1.95125 -0.00352 0.02572 -0.04207 -0.01644 1.93481 A42 1.89816 -0.00153 -0.00789 0.00661 -0.00134 1.89683 A43 1.85340 -0.00365 -0.03623 0.01619 -0.02016 1.83325 A44 1.91006 -0.00346 -0.00036 -0.03653 -0.03721 1.87286 A45 1.93466 0.00161 0.01521 -0.01258 0.00163 1.93629 A46 1.91669 0.00264 0.00384 0.01029 0.01384 1.93053 A47 1.91262 0.00114 0.00126 0.00581 0.00674 1.91936 A48 1.92280 0.00930 0.00770 0.05229 0.05936 1.98217 A49 1.90494 -0.00305 -0.00361 -0.01985 -0.02341 1.88153 A50 1.90152 -0.00606 -0.00577 -0.03174 -0.03807 1.86345 A51 1.90508 -0.00416 -0.00351 -0.01780 -0.02195 1.88314 A52 1.91093 0.00327 0.00019 0.01954 0.01938 1.93031 A53 1.95591 0.00451 0.02867 0.00204 0.03030 1.98621 A54 1.90343 0.00118 -0.00456 0.00945 0.00482 1.90825 A55 1.89563 -0.00335 -0.00950 -0.00596 -0.01608 1.87955 A56 1.90336 -0.00314 -0.00461 -0.02147 -0.02606 1.87730 A57 1.89392 -0.00273 -0.01058 -0.00471 -0.01543 1.87849 A58 1.88018 -0.00463 -0.01928 0.02063 -0.00390 1.87628 A59 2.00091 0.00970 0.05715 0.02980 0.08614 2.08705 A60 1.89674 -0.00003 -0.00880 -0.00092 -0.00744 1.88930 A61 1.91367 0.00280 0.00193 0.03211 0.03058 1.94426 A62 1.92400 -0.00159 0.00846 -0.05378 -0.04567 1.87833 A63 1.84809 -0.00646 -0.03960 -0.03296 -0.07123 1.77686 A64 1.92196 0.00554 0.00717 0.02686 0.03361 1.95557 A65 1.91502 0.00304 0.00278 0.01597 0.01844 1.93345 A66 1.92127 0.00426 0.00674 0.02006 0.02639 1.94766 A67 1.90243 -0.00455 -0.00519 -0.02376 -0.02925 1.87318 A68 1.89902 -0.00490 -0.00735 -0.02275 -0.03060 1.86842 A69 1.90386 -0.00362 -0.00429 -0.01752 -0.02208 1.88178 A70 1.89595 0.00213 -0.00930 0.04370 0.03167 1.92762 A71 2.00577 0.00670 0.06023 0.00525 0.06426 2.07002 A72 1.87721 -0.00417 -0.02116 -0.02468 -0.04447 1.83273 A73 1.87932 -0.00138 -0.01982 0.03452 0.01082 1.89014 A74 1.92049 -0.00177 0.00624 -0.05129 -0.04530 1.87519 A75 1.88463 -0.00176 -0.01647 -0.01174 -0.02708 1.85755 A76 1.91695 0.00438 0.00400 0.02268 0.02637 1.94332 A77 1.91717 0.00485 0.00414 0.02721 0.03096 1.94814 A78 1.91590 0.00202 0.00333 0.00845 0.01161 1.92751 A79 1.90447 -0.00430 -0.00390 -0.02129 -0.02569 1.87878 A80 1.90355 -0.00382 -0.00448 -0.02160 -0.02618 1.87737 A81 1.90563 -0.00328 -0.00317 -0.01620 -0.01961 1.88602 A82 1.90671 0.00057 -0.00248 0.00122 -0.00119 1.90552 A83 1.92080 0.00409 0.00644 0.02066 0.02649 1.94729 A84 1.92629 0.00627 0.00991 0.03207 0.04136 1.96765 A85 1.89748 -0.00323 -0.00833 -0.01786 -0.02609 1.87139 A86 1.90147 -0.00410 -0.00580 -0.02297 -0.02872 1.87275 A87 1.91074 -0.00383 0.00006 -0.01429 -0.01538 1.89535 D1 3.14149 -0.00000 -0.00007 0.00006 -0.00000 3.14149 D2 -1.04449 0.00133 0.00171 0.01307 0.01477 -1.02972 D3 1.04456 -0.00131 -0.00167 -0.01295 -0.01461 1.02995 D4 -1.04709 0.00006 0.00007 0.00068 0.00076 -1.04633 D5 1.05011 0.00139 0.00184 0.01369 0.01553 1.06564 D6 3.13916 -0.00125 -0.00154 -0.01234 -0.01384 3.12532 D7 1.04693 -0.00007 -0.00017 -0.00066 -0.00084 1.04609 D8 -3.13905 0.00126 0.00161 0.01235 0.01393 -3.12511 D9 -1.05000 -0.00139 -0.00177 -0.01367 -0.01545 -1.06544 D10 3.14156 0.00003 -0.00002 0.00026 0.00023 -3.14139 D11 -1.03961 0.00251 0.00480 0.02353 0.02858 -1.01103 D12 1.03945 -0.00255 -0.00490 -0.02381 -0.02894 1.01051 D13 1.04638 -0.00117 -0.00052 -0.01231 -0.01286 1.03352 D14 -3.13480 0.00131 0.00430 0.01097 0.01549 -3.11931 D15 -1.05573 -0.00374 -0.00540 -0.03637 -0.04204 -1.09777 D16 -1.04602 0.00121 0.00075 0.01250 0.01326 -1.03276 D17 1.05599 0.00369 0.00557 0.03577 0.04161 1.09760 D18 3.13505 -0.00136 -0.00414 -0.01157 -0.01591 3.11914 D19 0.00181 0.00087 0.00115 0.01301 0.01385 0.01566 D20 3.13956 -0.00085 -0.00128 -0.01323 -0.01425 3.12531 D21 -2.10215 -0.00299 -0.00491 -0.01869 -0.02339 -2.12554 D22 1.03560 -0.00471 -0.00734 -0.04494 -0.05149 0.98411 D23 2.10575 0.00468 0.00719 0.04460 0.05102 2.15677 D24 -1.03968 0.00296 0.00476 0.01836 0.02292 -1.01676 D25 3.12977 -0.00189 -0.00749 -0.03269 -0.04034 3.08943 D26 0.01286 0.00396 0.00814 0.05437 0.06187 0.07473 D27 -0.00793 -0.00012 -0.00502 -0.00592 -0.01030 -0.01824 D28 -3.12484 0.00573 0.01061 0.08114 0.09191 -3.03293 D29 0.01174 0.00818 0.00743 0.13125 0.13757 0.14931 D30 -3.12652 0.01148 0.00955 0.18724 0.19823 -2.92829 D31 3.12833 0.00223 -0.00839 0.04308 0.03324 -3.12161 D32 -0.00992 0.00552 -0.00628 0.09907 0.09390 0.08397 D33 1.09816 0.01313 0.03226 0.22364 0.25735 1.35551 D34 -3.08377 0.01461 0.03661 0.26014 0.29735 -2.78642 D35 -0.98052 0.01007 0.04222 0.19643 0.24016 -0.74036 D36 -2.04690 0.00970 0.03007 0.16557 0.19472 -1.85218 D37 0.05436 0.01118 0.03441 0.20207 0.23471 0.28907 D38 2.15761 0.00664 0.04002 0.13836 0.17752 2.33513 D39 1.03776 0.00062 -0.00597 -0.01627 -0.01969 1.01807 D40 -1.09750 -0.00603 -0.03185 -0.09292 -0.12253 -1.22003 D41 3.12222 -0.00393 -0.01226 -0.06926 -0.07977 3.04245 D42 -2.10025 0.00408 -0.00371 0.04324 0.03772 -2.06253 D43 2.04767 -0.00257 -0.02958 -0.03341 -0.06512 1.98255 D44 -0.01579 -0.00047 -0.01000 -0.00975 -0.02236 -0.03815 D45 -1.00925 0.00124 0.02403 0.00300 0.02760 -0.98165 D46 1.08613 0.00105 0.02465 0.00059 0.02552 1.11165 D47 -3.10596 -0.00059 0.02256 -0.01597 0.00622 -3.09974 D48 3.09562 -0.00005 -0.02910 0.02205 -0.00697 3.08865 D49 -1.09219 -0.00024 -0.02848 0.01964 -0.00905 -1.10124 D50 0.99891 -0.00188 -0.03057 0.00308 -0.02835 0.97056 D51 1.06031 0.00312 0.00830 0.03624 0.04511 1.10542 D52 -3.12750 0.00292 0.00892 0.03383 0.04304 -3.08446 D53 -1.03640 0.00128 0.00683 0.01727 0.02374 -1.01267 D54 -3.09970 -0.00190 0.02652 0.00115 0.02730 -3.07240 D55 1.13146 -0.00204 0.05335 -0.03724 0.01580 1.14726 D56 -1.01049 -0.00068 0.02324 0.00186 0.02534 -0.98515 D57 -1.02124 0.00284 0.01643 0.07495 0.09090 -0.93034 D58 -3.07326 0.00270 0.04326 0.03656 0.07939 -2.99387 D59 1.06797 0.00405 0.01315 0.07565 0.08894 1.15690 D60 1.05394 0.00183 0.00427 0.05908 0.06354 1.11748 D61 -0.99808 0.00169 0.03110 0.02069 0.05203 -0.94605 D62 -3.14004 0.00305 0.00099 0.05979 0.06158 -3.07846 D63 3.13349 0.00212 -0.00513 0.02652 0.02122 -3.12847 D64 -1.05733 0.00071 -0.00642 0.01209 0.00516 -1.05217 D65 1.03899 0.00210 -0.00519 0.02642 0.02092 1.05991 D66 -1.03760 0.00166 0.00608 0.02406 0.02996 -1.00764 D67 1.05476 0.00025 0.00479 0.00962 0.01390 1.06866 D68 -3.13210 0.00164 0.00601 0.02396 0.02966 -3.10244 D69 1.05157 -0.00037 0.00277 -0.00118 0.00240 1.05397 D70 -3.13926 -0.00178 0.00148 -0.01562 -0.01366 3.13027 D71 -1.04293 -0.00038 0.00270 -0.00129 0.00210 -1.04083 D72 3.12571 0.00337 -0.01006 0.03008 0.01944 -3.13804 D73 -1.05295 0.00430 -0.00364 0.03719 0.03324 -1.01971 D74 1.04438 0.00454 -0.00179 0.03892 0.03674 1.08112 D75 1.03660 -0.00534 -0.00671 -0.04037 -0.04721 0.98939 D76 3.14113 -0.00440 -0.00029 -0.03327 -0.03341 3.10772 D77 -1.04473 -0.00417 0.00156 -0.03154 -0.02991 -1.07464 D78 -1.03645 0.00010 0.00681 0.00060 0.00764 -1.02881 D79 1.06808 0.00104 0.01322 0.00770 0.02144 1.08952 D80 -3.11778 0.00128 0.01508 0.00943 0.02494 -3.09284 D81 1.00795 -0.00445 -0.02485 -0.02440 -0.04844 0.95951 D82 3.10199 -0.00470 -0.02507 -0.02689 -0.05120 3.05079 D83 -1.08583 -0.00458 -0.02446 -0.02593 -0.04968 -1.13551 D84 -3.08704 0.00633 0.03454 0.04708 0.08121 -3.00583 D85 -0.99300 0.00609 0.03431 0.04459 0.07845 -0.91455 D86 1.10237 0.00620 0.03493 0.04555 0.07996 1.18233 D87 -1.05909 -0.00078 -0.00753 -0.00522 -0.01300 -1.07209 D88 1.03495 -0.00102 -0.00775 -0.00772 -0.01576 1.01919 D89 3.13032 -0.00091 -0.00713 -0.00675 -0.01425 3.11608 D90 -1.04529 -0.00215 0.00121 -0.01990 -0.01726 -1.06255 D91 1.06068 0.00212 0.00854 0.06043 0.07232 1.13300 D92 -3.12344 0.00113 0.01149 0.03098 0.04439 -3.07905 D93 3.12089 -0.00499 -0.01311 -0.09174 -0.10687 3.01402 D94 -1.05632 -0.00072 -0.00578 -0.01141 -0.01729 -1.07361 D95 1.04273 -0.00171 -0.00283 -0.04086 -0.04521 0.99752 D96 1.04548 -0.00092 -0.00109 -0.02624 -0.02915 1.01632 D97 -3.13174 0.00334 0.00624 0.05409 0.06043 -3.07131 D98 -1.03268 0.00236 0.00919 0.02464 0.03250 -1.00018 D99 -3.09761 0.00440 0.02785 0.03103 0.05868 -3.03893 D100 -1.00283 0.00487 0.02809 0.03597 0.06404 -0.93880 D101 1.09272 0.00512 0.02882 0.03826 0.06703 1.15975 D102 1.00320 -0.00428 -0.02786 -0.02467 -0.05242 0.95078 D103 3.09798 -0.00380 -0.02761 -0.01974 -0.04707 3.05091 D104 -1.08966 -0.00356 -0.02688 -0.01744 -0.04407 -1.13373 D105 -1.04683 -0.00040 0.00023 -0.00237 -0.00237 -1.04920 D106 1.04795 0.00007 0.00048 0.00256 0.00298 1.05093 D107 -3.13969 0.00032 0.00121 0.00486 0.00598 -3.13371 D108 3.12986 -0.00337 -0.00743 -0.05391 -0.06165 3.06821 D109 -1.07126 -0.00449 -0.01523 -0.06252 -0.07841 -1.14966 D110 1.03955 -0.00254 -0.00484 -0.04610 -0.05097 0.98858 D111 -1.03825 0.00272 0.00566 0.03095 0.03676 -1.00149 D112 1.04381 0.00160 -0.00214 0.02233 0.02000 1.06382 D113 -3.12856 0.00355 0.00825 0.03875 0.04744 -3.08112 D114 1.03490 -0.00108 -0.00779 -0.01726 -0.02485 1.01005 D115 3.11696 -0.00220 -0.01559 -0.02588 -0.04161 3.07536 D116 -1.05541 -0.00025 -0.00520 -0.00946 -0.01416 -1.06958 Item Value Threshold Converged? Maximum Force 0.029888 0.000450 NO RMS Force 0.005899 0.000300 NO Maximum Displacement 1.321297 0.001800 NO RMS Displacement 0.327552 0.001200 NO Predicted change in Energy=-2.963873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329919 -0.499772 0.044784 2 6 0 -0.407386 0.301728 -1.046810 3 6 0 -1.532690 -0.521759 -1.699964 4 6 0 -2.353541 0.139914 -2.801510 5 6 0 -2.213220 1.385874 -3.310592 6 5 0 -3.006489 2.093630 -4.503802 7 6 0 -4.327271 1.458924 -5.229473 8 6 0 -5.578763 1.681571 -4.293222 9 1 0 -5.477531 1.279824 -3.294575 10 1 0 -5.771132 2.754799 -4.177494 11 1 0 -6.485492 1.238686 -4.710380 12 6 0 -4.658773 2.026235 -6.658873 13 6 0 -5.973529 1.467654 -7.269788 14 1 0 -6.144190 1.887699 -8.268481 15 1 0 -5.905836 0.377303 -7.371529 16 1 0 -6.860763 1.694566 -6.677127 17 6 0 -3.553760 1.647654 -7.671027 18 1 0 -3.787228 2.048172 -8.664906 19 1 0 -2.556271 2.007902 -7.392506 20 1 0 -3.500079 0.555193 -7.758563 21 1 0 -4.769084 3.117172 -6.587646 22 1 0 -4.167105 0.381266 -5.394860 23 6 0 -2.381867 3.474481 -5.051416 24 6 0 -0.932076 3.174219 -5.532705 25 1 0 -0.902928 2.363111 -6.271115 26 1 0 -0.486129 4.061010 -6.003116 27 1 0 -0.286345 2.875453 -4.702611 28 6 0 -2.431944 4.765854 -4.145086 29 6 0 -3.896651 5.148606 -3.830778 30 1 0 -3.953087 6.101218 -3.289500 31 1 0 -4.493227 5.250240 -4.745983 32 1 0 -4.365766 4.383174 -3.202772 33 6 0 -1.634106 4.772251 -2.821565 34 1 0 -1.715844 5.761895 -2.356455 35 1 0 -2.032782 4.045125 -2.108101 36 1 0 -0.567417 4.568521 -2.968987 37 1 0 -2.007834 5.567916 -4.768099 38 1 0 -2.963102 3.791410 -5.925978 39 1 0 -1.363921 1.931141 -2.910040 40 1 0 -3.106535 -0.520060 -3.208379 41 1 0 -1.093844 -1.436427 -2.124714 42 1 0 -2.233996 -0.837552 -0.913573 43 1 0 -0.833082 1.206802 -0.598378 44 1 0 0.312868 0.604725 -1.815402 45 1 0 1.128457 0.094475 0.503226 46 1 0 -0.360189 -0.805239 0.840066 47 1 0 0.783587 -1.405992 -0.373559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541946 0.000000 3 C 2.552242 1.539821 0.000000 4 C 3.963779 2.625390 1.524798 0.000000 5 C 4.613216 3.092106 2.587722 1.353245 0.000000 6 B 6.208621 4.681564 4.107779 2.672292 1.598106 7 C 7.303677 5.848014 4.918356 3.395645 2.855985 8 C 7.647815 6.259896 5.286810 3.873496 3.518505 9 H 6.931432 5.631651 4.620634 3.361818 3.266072 10 H 8.102018 6.677463 5.902405 4.517841 3.909503 11 H 8.490209 7.158422 6.057394 4.682319 4.498153 12 C 8.729649 7.248687 6.391827 4.873557 4.195447 13 C 9.854298 8.430112 7.396064 5.901925 5.460938 14 H 10.803910 9.358352 8.379549 6.878339 6.347048 15 H 9.729111 8.380974 7.217989 5.793119 5.580666 16 H 10.084895 8.676781 7.620539 6.144298 5.747043 17 C 8.901019 7.455967 6.666684 5.236985 4.569351 18 H 9.965019 8.515209 7.758731 6.330586 5.620037 19 H 8.362524 6.913508 6.312839 4.960617 4.143262 20 H 8.756372 7.394364 6.460423 5.104839 4.704304 21 H 9.114343 7.592891 6.899674 5.388297 4.502101 22 H 7.112606 5.748682 4.626862 3.173756 3.028378 23 C 7.008546 5.477390 5.284247 4.022713 2.724186 24 C 6.797001 5.352547 5.358255 4.322846 3.126867 25 H 7.043195 5.638104 5.441920 4.368643 3.381797 26 H 7.618646 6.221204 6.372926 5.395601 4.169998 27 H 5.857447 4.472537 4.702161 3.920543 2.805247 28 C 7.273907 5.798842 5.894586 4.817746 3.488336 29 C 8.049102 6.589209 6.502439 5.341121 4.154839 30 H 8.546032 7.157914 7.228331 6.191432 5.026137 31 H 8.903754 7.407142 7.166519 5.871513 4.710850 32 H 7.512605 6.080719 5.860301 4.713313 3.691733 33 C 6.314078 4.963887 5.412469 4.687914 3.470169 34 H 7.011389 5.765472 6.320510 5.675510 4.506365 35 H 5.556381 4.216785 4.612278 3.979244 2.924066 36 H 5.964531 4.682510 5.334147 4.778164 3.599251 37 H 8.089856 6.643957 6.835449 5.783615 4.433507 38 H 8.056564 6.520417 6.205538 4.844305 3.631690 39 H 4.184425 2.653596 2.740344 2.049298 1.085849 40 H 4.732093 3.554310 2.179979 1.080791 2.107378 41 H 2.758830 2.157379 1.099825 2.128319 3.259554 42 H 2.757934 2.156899 1.099984 2.129327 3.269518 43 H 2.163013 1.096115 2.165841 2.881638 3.048434 44 H 2.163446 1.096042 2.165266 2.880659 3.037582 45 H 1.095885 2.191890 3.509344 4.800798 5.232564 46 H 1.096372 2.188128 2.811916 4.257680 5.046054 47 H 1.096385 2.188148 2.811825 4.257505 5.039993 6 7 8 9 10 6 B 0.000000 7 C 1.635211 0.000000 8 C 2.613567 1.578724 0.000000 9 H 2.868895 2.258097 1.081177 0.000000 10 H 2.861272 2.206963 1.096457 1.743932 0.000000 11 H 3.588464 2.230669 1.091937 1.738442 1.758658 12 C 2.716416 1.573188 2.561539 3.542032 2.815207 13 C 4.104371 2.621665 3.010241 4.010438 3.355591 14 H 4.905139 3.566597 4.020557 5.055065 4.198477 15 H 4.424461 2.872312 3.359177 4.197564 3.984030 16 H 4.442750 2.927424 2.706787 3.677907 2.925672 17 C 3.244953 2.568098 3.938446 4.794739 4.283373 18 H 4.233959 3.527188 4.738735 5.682247 4.957021 19 H 2.924834 2.848952 4.341372 5.084967 4.607547 20 H 3.633716 2.810209 4.195026 4.935847 4.777029 21 H 2.914925 2.188519 2.825051 3.836934 2.635194 22 H 2.252378 1.101977 2.212957 2.633594 3.112643 23 C 1.611454 2.806915 3.742931 4.181644 3.573346 24 C 2.555289 3.815958 5.035476 5.409170 5.042715 25 H 2.760612 3.691706 5.122498 5.564197 5.313763 26 H 3.531393 4.703588 5.875405 6.323392 5.741980 27 H 2.837244 4.314304 5.440831 5.610438 5.511188 28 C 2.756730 3.962820 4.408766 4.706525 3.898149 29 C 3.252418 3.969323 3.881196 4.213570 3.060098 30 H 4.293173 5.045235 4.814931 5.056659 3.910542 31 H 3.497603 3.825621 3.757496 4.340466 2.860672 32 H 2.963499 3.558123 3.155805 3.297762 2.361513 33 C 3.447951 4.901968 5.222873 5.214663 4.798296 34 H 4.442188 5.795631 5.943253 5.926156 5.366952 35 H 3.239725 4.657904 4.789063 4.573938 4.463473 36 H 3.798659 5.377349 5.933099 5.918679 5.641695 37 H 3.624614 4.740935 5.299124 5.709449 4.735489 38 H 2.215158 2.790442 3.736174 4.422069 3.466524 39 H 2.294452 3.792651 4.443014 4.182568 4.659224 40 H 2.918819 3.080810 3.483672 2.978025 4.331739 41 H 4.666859 5.336444 5.876976 5.288034 6.607368 42 H 4.698756 5.318138 5.381029 4.546754 6.005789 43 H 4.556588 5.806889 6.033139 5.370821 6.292114 44 H 4.523545 5.823781 6.481551 6.014352 6.871488 45 H 6.794463 8.030600 8.397118 7.711513 8.751617 46 H 6.630480 7.596280 7.731002 6.901444 8.193173 47 H 6.608399 7.609765 8.085562 7.412661 8.645603 11 12 13 14 15 11 H 0.000000 12 C 2.784558 0.000000 13 C 2.620135 1.553646 0.000000 14 H 3.632876 2.194651 1.096791 0.000000 15 H 2.856519 2.186784 1.097178 1.772747 0.000000 16 H 2.053473 2.226903 1.090835 1.755899 1.768972 17 C 4.186615 1.545585 2.459405 2.669250 2.689935 18 H 4.855324 2.187290 2.657680 2.395448 2.992177 19 H 4.819157 2.226896 3.461875 3.695260 3.725437 20 H 4.321027 2.171602 2.681313 3.004482 2.443175 21 H 3.162103 1.098810 2.153350 2.495540 3.068152 22 H 2.564879 2.131992 2.821128 3.799461 2.632570 23 C 4.685598 3.140960 4.674245 5.198313 5.233908 24 C 5.938261 4.058866 5.598756 6.025424 5.995190 25 H 5.904680 3.790806 5.245015 5.629060 5.493945 26 H 6.754927 4.688419 6.200121 6.470611 6.694436 27 H 6.411591 4.864798 6.396590 6.928596 6.703921 28 C 5.402937 4.333982 5.760618 6.250354 6.460437 29 C 4.771087 4.281138 5.448818 5.947953 6.272087 30 H 5.663585 5.334430 6.433879 6.880764 7.296533 31 H 4.479169 3.752434 4.782138 5.142018 5.712659 32 H 4.080923 4.193524 5.256024 5.920439 5.983090 33 C 6.292031 5.604832 7.038299 7.637433 7.633179 34 H 6.982115 6.413017 7.791613 8.340964 8.467635 35 H 5.871506 5.628611 6.986835 7.714171 7.493807 36 H 7.010268 6.067756 7.572206 8.146891 8.089957 37 H 6.228562 4.811029 6.228751 6.550275 6.993907 38 H 4.516781 2.555049 4.033403 4.385288 4.733437 39 H 5.472770 4.991878 6.361660 7.180930 6.553495 40 H 4.094697 4.560588 5.354036 6.374110 5.096387 41 H 6.550708 6.727358 7.662689 8.619842 7.346696 42 H 6.066442 6.862163 7.726548 8.764204 7.527514 43 H 6.989944 7.213666 8.426147 9.354248 8.502733 44 H 7.416232 7.084992 8.367422 9.218560 8.342334 45 H 9.298556 9.408475 10.618078 11.534726 10.562814 46 H 8.514953 9.095557 10.121530 11.120801 9.979123 47 H 8.868024 8.994701 10.073452 11.007829 9.843785 16 17 18 19 20 16 H 0.000000 17 C 3.453448 0.000000 18 H 3.677351 1.096684 0.000000 19 H 4.374768 1.096512 1.770841 0.000000 20 H 3.709699 1.097277 1.770000 1.770632 0.000000 21 H 2.531192 2.193218 2.534128 2.602848 3.089523 22 H 3.259565 2.675980 3.689998 3.038309 2.462167 23 C 5.086407 3.401910 4.131187 2.768026 4.135370 24 C 6.216784 3.711610 4.385266 2.730781 4.290499 25 H 6.008959 3.081971 3.761464 2.029097 3.496607 26 H 6.833030 4.244593 4.694027 3.229727 4.945325 27 H 6.965356 4.582029 5.351669 3.625016 5.005051 28 C 5.954702 4.838792 5.445306 4.262334 5.650469 29 C 5.368245 5.207854 5.743993 4.934221 6.056749 30 H 6.272892 6.260309 6.734217 5.961626 7.136955 31 H 4.688001 4.734670 5.109758 4.611793 5.666167 32 H 5.052204 5.301672 5.968404 5.144906 6.013159 33 C 7.187172 6.079923 6.797144 5.420840 6.755692 34 H 7.853761 6.967754 7.607820 6.337238 7.712069 35 H 7.050569 6.245589 7.075139 5.687640 6.801493 36 H 7.849593 6.289586 7.011621 5.484507 6.902705 37 H 6.496010 5.117160 5.544361 4.456679 6.024704 38 H 4.489180 2.826617 3.349595 2.344593 3.757634 39 H 6.667997 5.248120 6.245366 4.638975 5.473991 40 H 5.570548 4.981388 6.069006 4.919380 4.692037 41 H 7.986547 6.806199 7.884850 6.461558 6.441799 42 H 7.812627 7.319919 8.415645 7.083575 7.099055 43 H 8.574499 7.590705 8.631555 7.054878 7.668488 44 H 8.734134 7.094143 8.112338 6.426892 7.061315 45 H 10.860267 9.547458 10.584684 8.920819 9.481180 46 H 10.247667 9.415641 10.499097 8.972835 9.254518 47 H 10.381932 9.021662 10.078196 8.489696 8.759813 21 22 23 24 25 21 H 0.000000 22 H 3.044717 0.000000 23 C 2.861202 3.587897 0.000000 24 C 3.979797 4.276096 1.556821 0.000000 25 H 3.951703 3.917956 2.215867 1.097266 0.000000 26 H 4.424501 5.240236 2.200811 1.098432 1.768729 27 H 4.868957 4.664812 2.207196 1.093292 1.761498 28 C 3.761181 4.878251 1.578476 2.590057 3.554021 29 C 3.533863 5.024642 2.566558 3.947590 4.761995 30 H 4.521963 6.098868 3.531689 4.767159 5.671590 31 H 2.831572 4.922835 2.775690 4.196498 4.853018 32 H 3.636317 4.567274 2.859906 4.322081 5.048428 33 C 5.172112 5.684952 2.686185 3.224412 4.270593 34 H 5.849771 6.647688 3.597036 4.171202 5.247583 35 H 5.330551 5.364884 3.018377 3.701074 4.629949 36 H 5.731938 6.031228 2.970801 2.941038 3.985028 37 H 4.115994 5.653019 2.145376 2.733435 3.708186 38 H 2.038130 3.655242 1.096876 2.158855 2.530508 39 H 5.150398 4.053922 2.829064 2.934298 3.419932 40 H 5.235739 2.591890 4.458507 4.876316 4.748569 41 H 7.359376 4.841776 5.860171 5.735732 5.627218 42 H 7.366248 5.030343 5.978063 6.255052 6.381162 43 H 7.417072 5.899445 5.231696 5.313013 5.789807 44 H 7.410326 5.738694 5.095967 4.687272 4.942009 45 H 9.705574 7.931749 7.389240 7.082590 7.427310 46 H 9.486547 7.400993 7.557297 7.534942 7.803967 47 H 9.481880 7.274414 7.464681 7.109052 7.199420 26 27 28 29 30 26 H 0.000000 27 H 1.771094 0.000000 28 C 2.781237 2.913426 0.000000 29 C 4.187311 4.354495 1.546174 0.000000 30 H 4.852418 5.084038 2.197521 1.097104 0.000000 31 H 4.364801 4.831083 2.201044 1.097193 1.771231 32 H 4.795550 4.600480 2.184963 1.095602 1.769039 33 C 3.456296 2.992095 1.545411 2.505846 2.713446 34 H 4.207534 3.984905 2.168893 2.702900 2.447646 35 H 4.190887 3.339111 2.197291 2.767542 3.051359 36 H 3.077355 2.439453 2.213280 3.487546 3.730234 37 H 2.472169 3.196431 1.100599 2.149889 2.500935 38 H 2.492795 3.082310 2.098391 2.665212 3.642293 39 H 3.856680 2.294821 3.271332 4.196970 4.923141 40 H 5.971874 4.660012 5.410488 5.757207 6.675668 41 H 6.755230 5.088213 6.658882 7.357244 8.145434 42 H 7.276977 5.651243 6.471477 6.863569 7.533049 43 H 6.121934 4.464083 5.272793 5.947409 6.397802 44 H 5.488283 3.721724 5.502401 6.513727 7.112156 45 H 7.789274 6.069287 7.490330 8.341435 8.734290 46 H 8.397939 6.653887 7.757641 8.352940 8.812569 47 H 7.949353 6.181927 7.915539 8.764688 9.343286 31 32 33 34 35 31 H 0.000000 32 H 1.774697 0.000000 33 C 3.479430 2.785438 0.000000 34 H 3.699391 3.104707 1.096542 0.000000 35 H 3.803224 2.599114 1.093932 1.763357 0.000000 36 H 4.362848 3.810047 1.095930 1.765849 1.778304 37 H 2.505711 3.068176 2.135825 2.436988 3.065143 38 H 2.421127 3.119856 3.516484 4.263796 3.937772 39 H 4.917283 3.887060 2.855300 3.886514 2.357841 40 H 6.130538 5.062351 5.506926 6.490205 4.817102 41 H 7.945966 6.762799 6.270979 7.228861 5.561412 42 H 7.540073 6.086120 5.955685 6.775182 5.030698 43 H 6.851911 5.417754 4.277456 4.961752 3.431417 44 H 7.298470 6.171797 4.708645 5.568197 4.174218 45 H 9.259560 7.893912 6.369269 6.956111 5.693866 46 H 9.217091 7.701222 6.792555 7.428513 5.917372 47 H 9.553444 8.248317 7.071681 7.845868 6.376148 36 37 38 39 40 36 H 0.000000 37 H 2.512050 0.000000 38 H 3.884199 2.325767 0.000000 39 H 2.755661 4.134385 3.887655 0.000000 40 H 5.691932 6.379915 5.098498 3.022267 0.000000 41 H 6.086816 7.542127 6.728597 3.468457 2.462719 42 H 6.018956 7.479207 6.861711 3.522580 2.475533 43 H 4.122077 6.147026 6.292893 2.479967 3.868171 44 H 4.221059 6.223933 6.146850 2.401922 3.859773 45 H 5.911797 8.220812 8.470115 4.608218 5.664701 46 H 6.590078 8.647737 8.583920 4.749584 4.900373 47 H 6.652539 8.702839 8.478209 4.709775 4.894296 41 42 43 44 45 41 H 0.000000 42 H 1.767898 0.000000 43 H 3.063390 2.498257 0.000000 44 H 2.498162 3.062674 1.776751 0.000000 45 H 3.766743 3.765911 2.509669 2.510295 0.000000 46 H 3.118745 2.566602 2.518146 3.080992 1.771726 47 H 2.567532 3.117779 3.080724 2.518626 1.771748 46 47 46 H 0.000000 47 H 1.772572 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.725261 -0.785225 -0.113599 2 6 0 4.224970 -0.429348 -0.122240 3 6 0 3.343725 -1.657095 0.172877 4 6 0 1.831856 -1.460508 0.197744 5 6 0 1.136204 -0.321734 -0.027048 6 5 0 -0.443740 -0.086068 -0.073772 7 6 0 -1.551027 -1.210954 0.353381 8 6 0 -1.628394 -1.276375 1.928850 9 1 0 -0.688077 -1.477951 2.422930 10 1 0 -1.987192 -0.318700 2.324251 11 1 0 -2.324943 -2.043846 2.272555 12 6 0 -3.001396 -0.990210 -0.214618 13 6 0 -4.042159 -2.025710 0.293680 14 1 0 -5.028010 -1.829557 -0.145150 15 1 0 -3.738810 -3.037878 -0.001777 16 1 0 -4.172495 -2.017551 1.376669 17 6 0 -3.016562 -1.128900 -1.753893 18 1 0 -4.028620 -0.970710 -2.145594 19 1 0 -2.347151 -0.428877 -2.267892 20 1 0 -2.709816 -2.145579 -2.030096 21 1 0 -3.352452 0.004358 0.093568 22 1 0 -1.246902 -2.190249 -0.050159 23 6 0 -0.933461 1.330570 -0.665458 24 6 0 -0.373574 1.452126 -2.113022 25 1 0 -0.662062 0.598524 -2.739227 26 1 0 -0.752347 2.359641 -2.602409 27 1 0 0.718664 1.499707 -2.119277 28 6 0 -0.680248 2.650303 0.162658 29 6 0 -1.401009 2.577428 1.528617 30 1 0 -1.321812 3.526622 2.073040 31 1 0 -2.467795 2.349389 1.411145 32 1 0 -0.954158 1.798193 2.155883 33 6 0 0.777252 3.102462 0.406664 34 1 0 0.772658 4.067302 0.927690 35 1 0 1.317178 2.394002 1.041685 36 1 0 1.340367 3.237218 -0.523823 37 1 0 -1.160571 3.449898 -0.421512 38 1 0 -2.028133 1.314613 -0.733101 39 1 0 1.755202 0.520503 -0.321235 40 1 0 1.299174 -2.379665 0.396510 41 1 0 3.559932 -2.430218 -0.578889 42 1 0 3.636674 -2.068747 1.149958 43 1 0 4.037239 0.342422 0.633139 44 1 0 3.960364 -0.020994 -1.104349 45 1 0 6.343689 0.094539 -0.324609 46 1 0 6.028124 -1.182329 0.862421 47 1 0 5.952165 -1.544731 -0.871046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5710256 0.2697998 0.2229431 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1139.6353142208 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.93D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997359 0.068347 0.024586 -0.000193 Ang= 8.33 deg. ExpMin= 1.27D-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) = -615.113034061 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0106 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 -0.002331760 0.002376627 -0.003545911 2 6 -0.001627913 -0.006087144 0.001718220 3 6 0.000320169 0.009713847 -0.005353693 4 6 0.006164132 0.004879907 0.002328960 5 6 -0.005091882 -0.003317142 -0.009701707 6 5 0.000653007 -0.004602740 0.002596130 7 6 -0.005239324 0.008092546 0.002380988 8 6 0.007027758 0.001893226 -0.008966248 9 1 0.006764407 -0.005037256 0.008122195 10 1 -0.000497815 0.000502786 -0.000982372 11 1 -0.000087122 -0.001344153 -0.001601179 12 6 -0.000526804 -0.010776974 -0.003392365 13 6 0.002766900 0.002127378 0.005101854 14 1 0.001551095 -0.000358603 -0.000098038 15 1 -0.001110940 -0.000589356 -0.000277109 16 1 -0.001444115 0.000844388 0.001262101 17 6 0.001112362 0.005545773 0.002783648 18 1 0.000906815 -0.000282536 -0.000237342 19 1 -0.002897758 -0.000482896 -0.000438798 20 1 0.000543788 -0.000183039 -0.000414815 21 1 0.001985599 -0.000450630 -0.001725461 22 1 -0.002666074 -0.001987682 0.006701993 23 6 0.001942894 0.003573023 0.006578093 24 6 -0.002966816 0.003520559 0.000696923 25 1 0.000603906 0.000882581 0.001096647 26 1 0.000220522 0.000082029 -0.000025045 27 1 0.001195032 -0.000028686 0.000373825 28 6 -0.003783657 -0.001995775 0.003463725 29 6 0.003880533 -0.000189128 -0.003178788 30 1 0.000386387 -0.000210575 -0.000220458 31 1 -0.000089818 -0.000525990 0.000358755 32 1 -0.001205855 -0.000042322 0.000848363 33 6 -0.000590139 -0.002114073 -0.005528832 34 1 0.000511298 0.000194983 0.000008994 35 1 0.000320627 -0.001413388 0.000754797 36 1 -0.000257913 -0.001131629 -0.000147565 37 1 0.000036410 0.000628250 -0.000183987 38 1 0.003049838 -0.001612047 -0.001586249 39 1 0.000247300 0.005298059 0.003456852 40 1 -0.008284941 -0.003066859 -0.002598080 41 1 -0.002042142 -0.002850153 0.001546557 42 1 -0.000374058 -0.003551883 -0.000673859 43 1 0.000998829 0.002122085 -0.001794072 44 1 -0.000204602 0.002802915 -0.000080803 45 1 -0.000245574 -0.000013583 -0.000214793 46 1 0.000195742 -0.000419635 0.000360969 47 1 0.000181673 -0.000415082 0.000426980 ------------------------------------------------------------------- Cartesian Forces: Max 0.010776974 RMS 0.003204000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024056638 RMS 0.003746365 Search for a local minimum. Step number 3 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.39D-02 DEPred=-2.96D-02 R= 4.70D-01 Trust test= 4.70D-01 RLast= 8.85D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00248 0.00369 0.00374 0.00379 0.00535 Eigenvalues --- 0.01555 0.01885 0.02977 0.03285 0.03426 Eigenvalues --- 0.03534 0.03573 0.03683 0.03777 0.04368 Eigenvalues --- 0.04525 0.04781 0.04919 0.04964 0.05054 Eigenvalues --- 0.05086 0.05141 0.05155 0.05184 0.05207 Eigenvalues --- 0.05260 0.05301 0.05350 0.05397 0.05410 Eigenvalues --- 0.05430 0.05446 0.05471 0.05526 0.05594 Eigenvalues --- 0.05616 0.05670 0.05741 0.08074 0.10020 Eigenvalues --- 0.12025 0.13306 0.14124 0.15562 0.15953 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16116 0.16776 0.16991 0.17035 0.18337 Eigenvalues --- 0.18542 0.19380 0.20177 0.20962 0.21960 Eigenvalues --- 0.22096 0.22323 0.24740 0.25754 0.26016 Eigenvalues --- 0.26901 0.28160 0.28303 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.30846 0.33716 0.34581 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35867 0.59014 0.67797 RFO step: Lambda=-5.78615677D-03 EMin= 2.36758127D-03 Quartic linear search produced a step of -0.36984. Iteration 1 RMS(Cart)= 0.16939767 RMS(Int)= 0.00624367 Iteration 2 RMS(Cart)= 0.01582478 RMS(Int)= 0.00055109 Iteration 3 RMS(Cart)= 0.00010748 RMS(Int)= 0.00054894 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00054894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91386 -0.00395 -0.00044 -0.00769 -0.00813 2.90572 R2 2.07092 -0.00028 -0.00294 0.00278 -0.00015 2.07077 R3 2.07184 0.00026 -0.00326 0.00403 0.00077 2.07261 R4 2.07187 0.00026 -0.00328 0.00404 0.00076 2.07263 R5 2.90984 -0.00335 0.00114 -0.00780 -0.00666 2.90318 R6 2.07136 0.00063 -0.00339 0.00466 0.00127 2.07263 R7 2.07122 0.00070 -0.00336 0.00474 0.00138 2.07260 R8 2.88145 -0.00986 0.01248 -0.03187 -0.01939 2.86206 R9 2.07837 0.00096 -0.00506 0.00723 0.00217 2.08054 R10 2.07867 0.00078 -0.00516 0.00700 0.00184 2.08051 R11 2.55726 -0.00727 -0.01867 0.01720 -0.00148 2.55579 R12 2.04240 0.00862 0.00412 0.01035 0.01446 2.05686 R13 3.01998 -0.01986 -0.01129 -0.03282 -0.04411 2.97588 R14 2.05196 0.00413 -0.00314 0.00722 0.00408 2.05604 R15 3.09010 -0.00930 -0.01700 0.00594 -0.01106 3.07904 R16 3.04521 -0.00019 -0.00626 0.01499 0.00873 3.05394 R17 2.98336 -0.01306 -0.01983 -0.00664 -0.02647 2.95688 R18 2.97289 -0.00460 -0.00892 0.00471 -0.00421 2.96868 R19 2.08244 0.00055 -0.00594 0.00762 0.00168 2.08412 R20 2.04313 0.01001 0.00434 0.01284 0.01718 2.06030 R21 2.07200 0.00048 -0.00360 0.00459 0.00100 2.07300 R22 2.06346 0.00123 -0.00091 0.00323 0.00232 2.06578 R23 2.93596 -0.00457 -0.00732 -0.00212 -0.00944 2.92653 R24 2.92073 -0.00247 0.00300 -0.00499 -0.00199 2.91874 R25 2.07645 -0.00076 -0.00463 0.00366 -0.00097 2.07547 R26 2.07263 -0.00029 -0.00333 0.00324 -0.00009 2.07255 R27 2.07337 0.00054 -0.00370 0.00500 0.00131 2.07467 R28 2.06138 0.00204 -0.00041 0.00406 0.00366 2.06504 R29 2.07243 -0.00008 -0.00302 0.00344 0.00042 2.07285 R30 2.07211 -0.00291 -0.01237 0.00236 -0.01001 2.06210 R31 2.07355 0.00024 -0.00342 0.00438 0.00097 2.07452 R32 2.94196 -0.00240 -0.00649 0.00316 -0.00334 2.93863 R33 2.98289 -0.00773 -0.00381 -0.00279 -0.00660 2.97629 R34 2.07280 -0.00082 -0.00959 0.00500 -0.00459 2.06820 R35 2.07353 -0.00137 -0.00397 0.00175 -0.00221 2.07132 R36 2.07574 0.00017 -0.00418 0.00497 0.00079 2.07653 R37 2.06602 0.00100 -0.00259 0.00400 0.00141 2.06743 R38 2.92185 -0.00350 -0.00324 -0.00407 -0.00731 2.91453 R39 2.92040 -0.00423 -0.00294 -0.00603 -0.00898 2.91143 R40 2.07983 0.00058 -0.00520 0.00688 0.00167 2.08151 R41 2.07323 -0.00031 -0.00363 0.00343 -0.00019 2.07303 R42 2.07340 -0.00030 -0.00376 0.00355 -0.00022 2.07318 R43 2.07039 0.00103 -0.00305 0.00505 0.00200 2.07239 R44 2.07216 0.00014 -0.00288 0.00373 0.00085 2.07301 R45 2.06723 0.00131 -0.00871 0.00739 -0.00132 2.06591 R46 2.07101 -0.00002 -0.00376 0.00360 -0.00016 2.07085 A1 1.94197 -0.00050 -0.00901 0.00687 -0.00204 1.93993 A2 1.93624 0.00065 -0.00753 0.00996 0.00252 1.93875 A3 1.93625 0.00072 -0.00760 0.01034 0.00283 1.93908 A4 1.88209 -0.00012 0.00834 -0.00918 -0.00075 1.88135 A5 1.88211 -0.00014 0.00836 -0.00915 -0.00070 1.88141 A6 1.88278 -0.00065 0.00827 -0.01038 -0.00204 1.88073 A7 1.95169 -0.00070 -0.01193 0.01365 0.00175 1.95344 A8 1.90211 0.00088 0.00182 0.00362 0.00549 1.90759 A9 1.90277 0.00065 0.00180 0.00231 0.00416 1.90693 A10 1.90848 0.00027 0.00069 0.00053 0.00124 1.90972 A11 1.90777 0.00048 0.00076 0.00130 0.00207 1.90984 A12 1.89002 -0.00162 0.00722 -0.02264 -0.01538 1.87464 A13 2.05757 -0.00590 -0.03512 0.02520 -0.00961 2.04797 A14 1.89334 0.00270 0.00234 0.00651 0.00898 1.90232 A15 1.89253 0.00294 0.00261 0.00611 0.00885 1.90138 A16 1.87202 0.00184 0.00897 -0.00463 0.00479 1.87681 A17 1.87321 0.00140 0.00858 -0.00764 0.00139 1.87460 A18 1.86684 -0.00297 0.01553 -0.03158 -0.01578 1.85106 A19 2.23380 -0.00238 -0.03332 0.03124 -0.00215 2.23165 A20 1.96280 0.00303 0.03512 -0.02682 0.00824 1.97104 A21 2.08616 -0.00063 -0.00165 -0.00397 -0.00568 2.08048 A22 2.26162 -0.01376 -0.05197 0.01513 -0.03721 2.22441 A23 1.98742 0.00897 0.03038 -0.00166 0.02835 2.01578 A24 2.02782 0.00496 0.02383 -0.00915 0.01430 2.04212 A25 2.16564 -0.02406 -0.04860 -0.02132 -0.07196 2.09368 A26 2.02731 0.00209 0.02449 -0.01551 0.00673 2.03404 A27 2.08849 0.02208 0.02475 0.04278 0.06510 2.15359 A28 1.89903 -0.00912 -0.01696 -0.02502 -0.04315 1.85588 A29 2.01911 0.00530 -0.00100 0.04236 0.04200 2.06111 A30 1.90582 0.00070 0.00208 -0.01906 -0.01871 1.88711 A31 1.89752 0.00713 -0.00101 0.03069 0.03039 1.92791 A32 1.91999 -0.00282 0.00197 -0.03272 -0.03175 1.88824 A33 1.82029 -0.00110 0.01568 0.00143 0.01759 1.83788 A34 2.00550 -0.00818 -0.02752 -0.00619 -0.03335 1.97215 A35 1.91741 0.00151 -0.00128 0.00895 0.00771 1.92513 A36 1.95466 -0.00063 -0.01320 0.01101 -0.00192 1.95274 A37 1.85735 0.00326 0.01556 -0.00472 0.01097 1.86832 A38 1.85450 0.00429 0.01605 -0.00402 0.01255 1.86705 A39 1.86674 0.00048 0.01308 -0.00625 0.00677 1.87351 A40 1.98881 -0.00377 -0.02701 0.02176 -0.00560 1.98321 A41 1.93481 0.00026 0.00608 0.00483 0.01078 1.94560 A42 1.89683 0.00175 0.00049 -0.00625 -0.00590 1.89092 A43 1.83325 0.00500 0.00745 0.01505 0.02257 1.85582 A44 1.87286 -0.00028 0.01376 -0.01076 0.00331 1.87617 A45 1.93629 -0.00308 -0.00060 -0.02582 -0.02615 1.91014 A46 1.93053 -0.00182 -0.00512 -0.00270 -0.00773 1.92281 A47 1.91936 0.00197 -0.00249 0.01041 0.00804 1.92740 A48 1.98217 -0.00053 -0.02196 0.01998 -0.00177 1.98040 A49 1.88153 -0.00028 0.00866 -0.01078 -0.00212 1.87941 A50 1.86345 0.00113 0.01408 -0.01088 0.00337 1.86682 A51 1.88314 -0.00047 0.00812 -0.00820 0.00013 1.88327 A52 1.93031 0.00141 -0.00717 0.01245 0.00536 1.93568 A53 1.98621 -0.00130 -0.01121 0.00791 -0.00317 1.98304 A54 1.90825 0.00098 -0.00178 0.00599 0.00421 1.91246 A55 1.87955 -0.00035 0.00595 -0.01114 -0.00502 1.87453 A56 1.87730 -0.00079 0.00964 -0.00877 0.00083 1.87812 A57 1.87849 0.00000 0.00571 -0.00809 -0.00234 1.87615 A58 1.87628 0.00632 0.00144 0.00061 0.00293 1.87921 A59 2.08705 -0.00402 -0.03186 0.01107 -0.02079 2.06626 A60 1.88930 -0.00004 0.00275 0.01327 0.01563 1.90493 A61 1.94426 -0.00438 -0.01131 -0.01576 -0.02626 1.91800 A62 1.87833 -0.00172 0.01689 -0.01269 0.00439 1.88272 A63 1.77686 0.00371 0.02634 0.00206 0.02829 1.80515 A64 1.95557 0.00075 -0.01243 0.01601 0.00371 1.95928 A65 1.93345 -0.00012 -0.00682 0.00570 -0.00102 1.93243 A66 1.94766 0.00076 -0.00976 0.01275 0.00312 1.95078 A67 1.87318 -0.00028 0.01082 -0.01180 -0.00088 1.87230 A68 1.86842 -0.00069 0.01132 -0.01355 -0.00208 1.86635 A69 1.88178 -0.00052 0.00817 -0.01153 -0.00328 1.87850 A70 1.92762 0.00223 -0.01171 0.01249 0.00174 1.92936 A71 2.07002 -0.00713 -0.02376 -0.00339 -0.02663 2.04339 A72 1.83273 0.00153 0.01645 -0.01299 0.00300 1.83574 A73 1.89014 0.00424 -0.00400 0.01143 0.00861 1.89875 A74 1.87519 -0.00203 0.01676 -0.00643 0.01015 1.88534 A75 1.85755 0.00121 0.01002 -0.00349 0.00609 1.86363 A76 1.94332 -0.00083 -0.00975 0.00614 -0.00350 1.93983 A77 1.94814 0.00010 -0.01145 0.01162 0.00030 1.94844 A78 1.92751 0.00150 -0.00429 0.01034 0.00610 1.93361 A79 1.87878 0.00029 0.00950 -0.00898 0.00070 1.87947 A80 1.87737 -0.00040 0.00968 -0.01143 -0.00171 1.87566 A81 1.88602 -0.00070 0.00725 -0.00940 -0.00208 1.88394 A82 1.90552 0.00064 0.00044 0.00481 0.00522 1.91075 A83 1.94729 0.00044 -0.00980 0.01088 0.00126 1.94855 A84 1.96765 -0.00078 -0.01530 0.01017 -0.00493 1.96271 A85 1.87139 0.00007 0.00965 -0.00505 0.00454 1.87593 A86 1.87275 0.00020 0.01062 -0.00872 0.00189 1.87464 A87 1.89535 -0.00054 0.00569 -0.01359 -0.00754 1.88781 D1 3.14149 0.00004 0.00000 0.00024 0.00023 -3.14146 D2 -1.02972 0.00053 -0.00546 0.01211 0.00666 -1.02306 D3 1.02995 -0.00054 0.00540 -0.01172 -0.00633 1.02362 D4 -1.04633 -0.00002 -0.00028 -0.00010 -0.00039 -1.04672 D5 1.06564 0.00047 -0.00575 0.01178 0.00604 1.07168 D6 3.12532 -0.00060 0.00512 -0.01206 -0.00695 3.11836 D7 1.04609 0.00008 0.00031 0.00027 0.00059 1.04668 D8 -3.12511 0.00056 -0.00515 0.01215 0.00701 -3.11810 D9 -1.06544 -0.00051 0.00571 -0.01169 -0.00598 -1.07142 D10 -3.14139 -0.00011 -0.00009 -0.00389 -0.00398 3.13782 D11 -1.01103 0.00033 -0.01057 0.01359 0.00291 -1.00812 D12 1.01051 -0.00016 0.01070 -0.01700 -0.00619 1.00431 D13 1.03352 -0.00095 0.00476 -0.01765 -0.01288 1.02064 D14 -3.11931 -0.00050 -0.00573 -0.00016 -0.00598 -3.12529 D15 -1.09777 -0.00100 0.01555 -0.03075 -0.01509 -1.11286 D16 -1.03276 0.00057 -0.00490 0.00872 0.00381 -1.02895 D17 1.09760 0.00101 -0.01539 0.02620 0.01070 1.10830 D18 3.11914 0.00052 0.00589 -0.00438 0.00159 3.12073 D19 0.01566 -0.00043 -0.00512 -0.01054 -0.01560 0.00006 D20 3.12531 0.00037 0.00527 0.00594 0.01116 3.13647 D21 -2.12554 -0.00138 0.00865 -0.03324 -0.02470 -2.15024 D22 0.98411 -0.00058 0.01904 -0.01677 0.00206 0.98617 D23 2.15677 0.00047 -0.01887 0.00918 -0.00948 2.14729 D24 -1.01676 0.00127 -0.00848 0.02565 0.01728 -0.99948 D25 3.08943 0.00019 0.01492 0.01555 0.03062 3.12004 D26 0.07473 -0.00211 -0.02288 -0.02672 -0.04960 0.02514 D27 -0.01824 -0.00071 0.00381 -0.00164 0.00216 -0.01608 D28 -3.03293 -0.00301 -0.03399 -0.04391 -0.07805 -3.11098 D29 0.14931 0.00013 -0.05088 0.08578 0.03257 0.18189 D30 -2.92829 -0.00278 -0.07331 -0.02418 -0.09504 -3.02333 D31 -3.12161 0.00268 -0.01229 0.12935 0.11461 -3.00700 D32 0.08397 -0.00024 -0.03473 0.01939 -0.01301 0.07097 D33 1.35551 -0.00529 -0.09518 -0.07535 -0.16975 1.18576 D34 -2.78642 0.00069 -0.10997 -0.02443 -0.13448 -2.92090 D35 -0.74036 0.00319 -0.08882 -0.00925 -0.09823 -0.83859 D36 -1.85218 -0.00305 -0.07201 0.03613 -0.03547 -1.88765 D37 0.28907 0.00294 -0.08681 0.08705 -0.00020 0.28887 D38 2.33513 0.00543 -0.06566 0.10223 0.03605 2.37118 D39 1.01807 -0.00194 0.00728 0.03183 0.04054 1.05861 D40 -1.22003 0.00159 0.04532 0.04436 0.09144 -1.12859 D41 3.04245 -0.00068 0.02950 0.02408 0.05544 3.09789 D42 -2.06253 -0.00295 -0.01395 -0.07059 -0.08648 -2.14901 D43 1.98255 0.00058 0.02408 -0.05805 -0.03557 1.94698 D44 -0.03815 -0.00170 0.00827 -0.07834 -0.07157 -0.10972 D45 -0.98165 0.00415 -0.01021 0.07902 0.06807 -0.91358 D46 1.11165 0.00390 -0.00944 0.07533 0.06519 1.17684 D47 -3.09974 0.00509 -0.00230 0.08038 0.07758 -3.02216 D48 3.08865 -0.00117 0.00258 0.02200 0.02461 3.11326 D49 -1.10124 -0.00142 0.00335 0.01830 0.02173 -1.07950 D50 0.97056 -0.00022 0.01049 0.02335 0.03412 1.00468 D51 1.10542 -0.00227 -0.01668 0.02086 0.00459 1.11001 D52 -3.08446 -0.00251 -0.01592 0.01717 0.00172 -3.08275 D53 -1.01267 -0.00132 -0.00878 0.02222 0.01411 -0.99856 D54 -3.07240 0.00405 -0.01010 -0.05219 -0.06254 -3.13493 D55 1.14726 -0.00001 -0.00584 -0.08953 -0.09562 1.05164 D56 -0.98515 0.00251 -0.00937 -0.05628 -0.06601 -1.05116 D57 -0.93034 0.00144 -0.03362 -0.03079 -0.06404 -0.99438 D58 -2.99387 -0.00263 -0.02936 -0.06813 -0.09712 -3.09099 D59 1.15690 -0.00011 -0.03289 -0.03489 -0.06751 1.08939 D60 1.11748 0.00092 -0.02350 -0.05359 -0.07710 1.04038 D61 -0.94605 -0.00315 -0.01924 -0.09093 -0.11019 -1.05623 D62 -3.07846 -0.00063 -0.02277 -0.05768 -0.08058 3.12415 D63 -3.12847 -0.00028 -0.00785 0.02089 0.01307 -3.11540 D64 -1.05217 -0.00052 -0.00191 0.01244 0.01067 -1.04151 D65 1.05991 -0.00005 -0.00774 0.02315 0.01548 1.07539 D66 -1.00764 0.00125 -0.01108 0.04999 0.03892 -0.96872 D67 1.06866 0.00101 -0.00514 0.04154 0.03652 1.10517 D68 -3.10244 0.00148 -0.01097 0.05225 0.04133 -3.06111 D69 1.05397 0.00006 -0.00089 0.02274 0.02166 1.07563 D70 3.13027 -0.00018 0.00505 0.01429 0.01925 -3.13367 D71 -1.04083 0.00029 -0.00078 0.02500 0.02407 -1.01676 D72 -3.13804 -0.00030 -0.00719 0.01170 0.00468 -3.13336 D73 -1.01971 -0.00062 -0.01229 0.01209 -0.00012 -1.01983 D74 1.08112 -0.00078 -0.01359 0.01129 -0.00221 1.07891 D75 0.98939 0.00097 0.01746 -0.02706 -0.00969 0.97970 D76 3.10772 0.00064 0.01236 -0.02667 -0.01449 3.09323 D77 -1.07464 0.00048 0.01106 -0.02747 -0.01659 -1.09122 D78 -1.02881 0.00001 -0.00282 -0.01032 -0.01305 -1.04187 D79 1.08952 -0.00031 -0.00793 -0.00993 -0.01786 1.07166 D80 -3.09284 -0.00047 -0.00922 -0.01073 -0.01995 -3.11279 D81 0.95951 0.00190 0.01791 -0.00632 0.01136 0.97087 D82 3.05079 0.00196 0.01893 -0.00669 0.01202 3.06281 D83 -1.13551 0.00172 0.01837 -0.00891 0.00926 -1.12625 D84 -3.00583 -0.00172 -0.03003 -0.00353 -0.03345 -3.03928 D85 -0.91455 -0.00165 -0.02901 -0.00390 -0.03279 -0.94734 D86 1.18233 -0.00189 -0.02957 -0.00612 -0.03555 1.14678 D87 -1.07209 -0.00041 0.00481 -0.01565 -0.01076 -1.08285 D88 1.01919 -0.00034 0.00583 -0.01601 -0.01009 1.00910 D89 3.11608 -0.00058 0.00527 -0.01823 -0.01285 3.10322 D90 -1.06255 -0.00076 0.00638 -0.04033 -0.03410 -1.09664 D91 1.13300 0.00128 -0.02675 -0.01521 -0.04268 1.09032 D92 -3.07905 -0.00028 -0.01642 -0.03173 -0.04847 -3.12752 D93 3.01402 -0.00202 0.03952 -0.03558 0.00432 3.01834 D94 -1.07361 0.00003 0.00639 -0.01045 -0.00426 -1.07787 D95 0.99752 -0.00154 0.01672 -0.02697 -0.01005 0.98747 D96 1.01632 -0.00021 0.01078 -0.01565 -0.00435 1.01198 D97 -3.07131 0.00184 -0.02235 0.00947 -0.01293 -3.08424 D98 -1.00018 0.00027 -0.01202 -0.00705 -0.01872 -1.01890 D99 -3.03893 -0.00183 -0.02170 0.02360 0.00193 -3.03700 D100 -0.93880 -0.00196 -0.02368 0.02434 0.00062 -0.93817 D101 1.15975 -0.00178 -0.02479 0.02714 0.00234 1.16209 D102 0.95078 0.00249 0.01939 0.00944 0.02883 0.97961 D103 3.05091 0.00236 0.01741 0.01017 0.02752 3.07844 D104 -1.13373 0.00255 0.01630 0.01298 0.02924 -1.10449 D105 -1.04920 0.00001 0.00088 0.01108 0.01203 -1.03717 D106 1.05093 -0.00012 -0.00110 0.01182 0.01072 1.06165 D107 -3.13371 0.00006 -0.00221 0.01462 0.01244 -3.12127 D108 3.06821 -0.00125 0.02280 -0.01582 0.00712 3.07533 D109 -1.14966 -0.00049 0.02900 -0.01238 0.01687 -1.13279 D110 0.98858 -0.00144 0.01885 -0.01455 0.00436 0.99294 D111 -1.00149 -0.00004 -0.01360 0.00955 -0.00420 -1.00569 D112 1.06382 0.00073 -0.00740 0.01299 0.00556 1.06938 D113 -3.08112 -0.00023 -0.01755 0.01082 -0.00695 -3.08807 D114 1.01005 0.00027 0.00919 0.00585 0.01502 1.02507 D115 3.07536 0.00103 0.01539 0.00929 0.02478 3.10014 D116 -1.06958 0.00007 0.00524 0.00712 0.01226 -1.05732 Item Value Threshold Converged? Maximum Force 0.024057 0.000450 NO RMS Force 0.003746 0.000300 NO Maximum Displacement 0.852026 0.001800 NO RMS Displacement 0.178560 0.001200 NO Predicted change in Energy=-4.331278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097295 -0.468281 0.089413 2 6 0 -0.538021 0.327884 -1.062473 3 6 0 -1.661493 -0.460111 -1.753187 4 6 0 -2.376762 0.213735 -2.905637 5 6 0 -2.150480 1.445185 -3.416995 6 5 0 -2.882665 2.126209 -4.633546 7 6 0 -4.221648 1.443748 -5.262971 8 6 0 -5.335847 1.572991 -4.172012 9 1 0 -5.026658 1.188454 -3.199790 10 1 0 -5.608624 2.625911 -4.029441 11 1 0 -6.245525 1.035856 -4.453046 12 6 0 -4.742939 1.975950 -6.646059 13 6 0 -6.024601 1.262430 -7.142600 14 1 0 -6.322540 1.657891 -8.121217 15 1 0 -5.843251 0.185929 -7.259109 16 1 0 -6.879713 1.388610 -6.474014 17 6 0 -3.685813 1.792906 -7.757165 18 1 0 -4.056026 2.174945 -8.716430 19 1 0 -2.740407 2.296256 -7.548370 20 1 0 -3.469328 0.724472 -7.886485 21 1 0 -4.979586 3.043070 -6.538812 22 1 0 -4.018004 0.371531 -5.421698 23 6 0 -2.288593 3.543999 -5.132188 24 6 0 -0.818530 3.308200 -5.581088 25 1 0 -0.738162 2.527171 -6.345915 26 1 0 -0.389753 4.226381 -6.006022 27 1 0 -0.183064 3.001904 -4.744855 28 6 0 -2.358232 4.772480 -4.149050 29 6 0 -3.824782 5.130236 -3.832910 30 1 0 -3.888206 6.047839 -3.235084 31 1 0 -4.409083 5.287594 -4.748011 32 1 0 -4.305679 4.329273 -3.258570 33 6 0 -1.579304 4.656055 -2.824910 34 1 0 -1.657154 5.599473 -2.270574 35 1 0 -1.984243 3.865938 -2.187026 36 1 0 -0.513579 4.455332 -2.982460 37 1 0 -1.914842 5.613053 -4.705926 38 1 0 -2.855672 3.883992 -6.004334 39 1 0 -1.340717 2.003749 -2.952176 40 1 0 -3.154104 -0.408956 -3.344622 41 1 0 -1.253989 -1.412175 -2.126892 42 1 0 -2.422852 -0.727767 -1.004321 43 1 0 -0.940392 1.270796 -0.672656 44 1 0 0.235730 0.580316 -1.797657 45 1 0 0.896243 0.105093 0.572847 46 1 0 -0.647546 -0.716623 0.855220 47 1 0 0.531167 -1.408331 -0.272536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537643 0.000000 3 C 2.547268 1.536298 0.000000 4 C 3.944164 2.606003 1.514536 0.000000 5 C 4.583529 3.064663 2.576338 1.352464 0.000000 6 B 6.157749 4.635072 4.059160 2.626626 1.574765 7 C 7.138427 5.697232 4.743170 3.236288 2.774414 8 C 7.200386 5.851381 4.846143 3.493919 3.276119 9 H 6.310192 5.045451 4.016811 2.838759 2.895771 10 H 7.687424 6.308315 5.503154 4.186461 3.705127 11 H 7.945296 6.676288 5.526347 4.247080 4.243861 12 C 8.646890 7.181496 6.274543 4.763921 4.174854 13 C 9.631976 8.242808 7.144902 5.688439 5.377950 14 H 10.637167 9.222550 8.170868 6.697538 6.291346 15 H 9.472003 8.158671 6.944037 5.565073 5.475776 16 H 9.757318 8.403985 7.275561 5.864317 5.631537 17 C 8.999647 7.541471 6.724709 5.267325 4.616842 18 H 10.088587 8.623865 7.820745 6.358583 5.678703 19 H 8.604123 7.126840 6.507362 5.101382 4.259178 20 H 8.818072 7.437538 6.502987 5.124783 4.715414 21 H 9.057465 7.555795 6.795898 5.289593 4.505866 22 H 6.929164 5.578085 4.438778 3.008179 2.942654 23 C 7.003997 5.474530 5.276723 4.006989 2.714035 24 C 6.874237 5.420226 5.437240 4.377424 3.150907 25 H 7.147319 5.726402 5.556036 4.457859 3.426938 26 H 7.709176 6.297534 6.455008 5.446276 4.187872 27 H 5.957427 4.564681 4.808469 3.996113 2.838541 28 C 7.173545 5.709164 5.797035 4.725312 3.413203 29 C 7.881034 6.445207 6.344844 5.208510 4.068891 30 H 8.330445 6.975805 7.036169 6.035707 4.923130 31 H 8.765741 7.291573 7.039484 5.767904 4.651559 32 H 7.322001 5.918547 5.674160 4.558830 3.603880 33 C 6.128872 4.787851 5.227858 4.514051 3.314588 34 H 6.742794 5.522827 6.081633 5.470586 4.337714 35 H 5.319814 3.984219 4.359711 3.742867 2.720387 36 H 5.835369 4.552227 5.195228 4.633411 3.453875 37 H 8.001662 6.565318 6.757675 5.710258 4.368981 38 H 8.049599 6.514553 6.194315 4.827221 3.624831 39 H 4.174934 2.650249 2.758818 2.068745 1.088010 40 H 4.729451 3.548948 2.182469 1.088445 2.109582 41 H 2.762048 2.161806 1.100973 2.123828 3.260761 42 H 2.759479 2.161104 1.100958 2.122158 3.258359 43 H 2.163777 1.096787 2.164156 2.857750 3.004350 44 H 2.163274 1.096771 2.164236 2.861313 3.010689 45 H 1.095804 2.186555 3.503128 4.777470 5.195884 46 H 1.096779 2.186445 2.810280 4.242617 5.018371 47 H 1.096789 2.186688 2.810552 4.245040 5.022091 6 7 8 9 10 6 B 0.000000 7 C 1.629358 0.000000 8 C 2.556789 1.564716 0.000000 9 H 2.744403 2.229334 1.090266 0.000000 10 H 2.836458 2.200638 1.096984 1.758774 0.000000 11 H 3.539814 2.217754 1.093165 1.754871 1.764472 12 C 2.744705 1.570960 2.575816 3.546465 2.831704 13 C 4.112569 2.610846 3.065163 4.067814 3.424015 14 H 4.920966 3.553754 4.071485 5.110784 4.264899 15 H 4.407192 2.862913 3.422217 4.260276 4.054543 16 H 4.461812 2.921467 2.777901 3.767547 3.020350 17 C 3.242396 2.574885 3.952758 4.788830 4.276332 18 H 4.248422 3.533901 4.759415 5.687583 4.958003 19 H 2.923243 2.853751 4.319632 5.036300 4.551725 20 H 3.590355 2.822440 4.242781 4.960409 4.803003 21 H 2.977877 2.181759 2.808879 3.819802 2.620430 22 H 2.233624 1.102866 2.177598 2.573251 3.090417 23 C 1.616074 2.857423 3.754008 4.096310 3.616842 24 C 2.560389 3.893404 5.040100 5.279417 5.081154 25 H 2.773422 3.805424 5.174459 5.484657 5.394181 26 H 3.536810 4.793599 5.904907 6.213278 5.805600 27 H 2.840260 4.359640 5.377836 5.397799 5.485425 28 C 2.740896 3.974116 4.370749 4.568023 3.897064 29 C 3.248504 3.974012 3.879729 4.169291 3.080967 30 H 4.283222 5.041941 4.795598 4.991086 3.911577 31 H 3.512465 3.882714 3.871556 4.425080 3.006626 32 H 2.961253 3.514390 3.081024 3.223043 2.278892 33 C 3.371948 4.821312 5.042974 4.903982 4.669882 34 H 4.375965 5.727226 5.775881 5.627974 5.248790 35 H 3.133573 4.509371 4.520069 4.177428 4.250682 36 H 3.709915 5.293406 5.742578 5.575626 5.513840 37 H 3.619392 4.797371 5.320756 5.615062 4.798404 38 H 2.229257 2.893147 3.853492 4.454724 3.614099 39 H 2.284645 3.735390 4.199359 3.783144 4.445516 40 H 2.856933 2.872669 3.061485 2.465594 3.962835 41 H 4.632069 5.176706 5.454842 4.706104 6.236079 42 H 4.639815 5.107568 4.879887 3.907915 5.526993 43 H 4.493640 5.645135 5.626441 4.805284 5.907345 44 H 4.489592 5.711579 6.137217 5.479830 6.581929 45 H 6.743262 7.876648 7.969151 7.105437 8.357564 46 H 6.572975 7.407677 7.245382 6.264906 7.723001 47 H 6.570055 7.458421 7.649578 6.797171 8.251453 11 12 13 14 15 11 H 0.000000 12 C 2.819725 0.000000 13 C 2.708107 1.548652 0.000000 14 H 3.721335 2.184580 1.096744 0.000000 15 H 2.959424 2.188765 1.097869 1.771897 0.000000 16 H 2.147310 2.222695 1.092770 1.759611 1.771178 17 C 4.247641 1.544531 2.475686 2.665162 2.735868 18 H 4.926243 2.190408 2.680469 2.399731 3.045348 19 H 4.843087 2.219661 3.466897 3.683387 3.763614 20 H 4.426368 2.174152 2.715176 3.011177 2.513789 21 H 3.159420 1.098294 2.151115 2.495245 3.070505 22 H 2.518227 2.144470 2.789558 3.775315 2.596546 23 C 4.733850 3.282438 4.817164 5.363247 5.332544 24 C 5.990685 4.279023 5.807467 6.282507 6.149159 25 H 6.011491 4.053660 5.493697 5.923902 5.690102 26 H 6.846989 4.942096 6.467482 6.802143 6.901892 27 H 6.379964 5.045752 6.549695 7.134378 6.803595 28 C 5.400539 4.443248 5.892711 6.418294 6.546317 29 C 4.796719 4.325082 5.545555 6.056860 6.345016 30 H 5.671011 5.380111 6.537049 7.005135 7.374074 31 H 4.640776 3.831583 4.954382 5.311740 5.864251 32 H 4.004544 4.147819 5.238884 5.903332 5.961186 33 C 6.126197 5.638504 7.065395 7.716096 7.604301 34 H 6.829564 6.465048 7.849915 8.457654 8.468491 35 H 5.594885 5.573637 6.903656 7.675344 7.359377 36 H 6.834519 6.120194 7.607414 8.244788 8.057477 37 H 6.306307 4.999077 6.461844 6.836324 7.169716 38 H 4.691426 2.759385 4.267358 4.632050 4.916884 39 H 5.219825 5.022017 6.328347 7.187291 6.490528 40 H 3.587892 4.371688 5.045584 6.093168 4.786294 41 H 6.026548 6.638903 7.420888 8.428964 7.067879 42 H 5.442142 6.672488 7.389990 8.458672 7.187235 43 H 6.518511 7.116048 8.228573 9.197739 8.282289 44 H 7.018923 7.088154 8.259869 9.173847 8.181504 45 H 8.782413 9.349496 10.429076 11.406522 10.332805 46 H 7.911147 8.960546 9.838419 10.882109 9.677411 47 H 8.329122 8.938195 9.864523 10.861712 9.590988 16 17 18 19 20 16 H 0.000000 17 C 3.465679 0.000000 18 H 3.690524 1.096905 0.000000 19 H 4.371718 1.091215 1.763500 0.000000 20 H 3.750584 1.097789 1.771128 1.765263 0.000000 21 H 2.520302 2.172819 2.519648 2.567267 3.077824 22 H 3.214218 2.754099 3.756195 3.139993 2.549664 23 C 5.246388 3.450950 4.224325 2.756616 4.114610 24 C 6.420287 3.905475 4.647151 2.930501 4.360875 25 H 6.247509 3.349540 4.092874 2.346956 3.616952 26 H 7.098700 4.455593 4.999625 3.410248 5.028249 27 H 7.101959 4.775452 5.608663 3.859746 5.084886 28 C 6.107358 4.864033 5.521834 4.222927 5.620437 29 C 5.505252 5.153335 5.712792 4.797078 5.997380 30 H 6.414686 6.212458 6.713615 5.830631 7.081612 31 H 4.927999 4.668080 5.055847 4.424318 5.617405 32 H 5.060852 5.201417 5.872962 4.998561 5.925509 33 C 7.217097 6.079650 6.855660 5.406282 6.681996 34 H 7.916779 6.979118 7.683166 6.319795 7.654283 35 H 6.962833 6.182172 7.055839 5.637348 6.675186 36 H 7.881840 6.320553 7.115301 5.519774 6.834122 37 H 6.754406 5.199993 5.699948 4.445468 6.035777 38 H 4.758197 2.852049 3.423033 2.217709 3.728488 39 H 6.592588 5.350873 6.374075 4.813490 5.524033 40 H 5.186954 4.959984 6.028791 5.016055 4.691752 41 H 7.641376 6.919992 8.008798 6.734562 6.530382 42 H 7.366153 7.317771 8.400573 7.215964 7.111139 43 H 8.303322 7.615786 8.673347 7.181021 7.663766 44 H 8.552846 7.236339 8.296470 6.698697 7.128959 45 H 10.572188 9.655727 10.728463 9.164092 9.539504 46 H 9.848329 9.471113 10.563872 9.169397 9.298205 47 H 10.059937 9.167906 10.255805 8.795733 8.861434 21 22 23 24 25 21 H 0.000000 22 H 3.051181 0.000000 23 C 3.077494 3.624808 0.000000 24 C 4.278074 4.345810 1.555055 0.000000 25 H 4.277036 4.032161 2.216056 1.096095 0.000000 26 H 4.769765 5.325928 2.198823 1.098851 1.767549 27 H 5.121192 4.699335 2.208426 1.094039 1.759801 28 C 3.946304 4.872661 1.574984 2.562329 3.534438 29 C 3.607179 5.020643 2.562060 3.926003 4.755877 30 H 4.597213 6.084291 3.525192 4.736272 5.656425 31 H 2.927513 4.977396 2.772038 4.183789 4.863013 32 H 3.587263 4.519469 2.862820 4.312411 5.050391 33 C 5.287411 5.572048 2.657686 3.161014 4.199660 34 H 5.982609 6.544813 3.579458 4.112508 5.185748 35 H 5.346704 5.177854 2.978297 3.631751 4.543277 36 H 5.881101 5.908326 2.933008 2.856883 3.883436 37 H 4.399653 5.692906 2.145314 2.698176 3.687385 38 H 2.346024 3.745378 1.094446 2.158847 2.538008 39 H 5.213973 3.991308 2.832542 2.980848 3.486331 40 H 5.044970 2.381119 4.423839 4.926859 4.844107 41 H 7.293444 4.655871 5.887773 5.865410 5.795229 42 H 7.168452 4.823504 5.941827 6.309492 6.478073 43 H 7.339471 5.730076 5.183871 5.315879 5.814227 44 H 7.466139 5.592094 5.125887 4.781963 5.042356 45 H 9.681569 7.755991 7.383541 7.146416 7.510460 46 H 9.358076 7.207203 7.529608 7.593057 7.898529 47 H 9.457779 7.097657 7.489515 7.228283 7.347469 26 27 28 29 30 26 H 0.000000 27 H 1.769917 0.000000 28 C 2.760703 2.867277 0.000000 29 C 4.163989 4.315502 1.542305 0.000000 30 H 4.820268 5.028440 2.191506 1.097002 0.000000 31 H 4.343246 4.804543 2.197746 1.097078 1.771506 32 H 4.784722 4.578964 2.186764 1.096663 1.768701 33 C 3.423321 2.893422 1.540660 2.506608 2.726964 34 H 4.176752 3.878450 2.168894 2.712874 2.471620 35 H 4.154161 3.245503 2.193451 2.773981 3.079642 36 H 3.034746 2.308188 2.205507 3.484656 3.740054 37 H 2.437008 3.133476 1.101485 2.154795 2.499316 38 H 2.489577 3.083375 2.116350 2.684657 3.662937 39 H 3.894920 2.355881 3.183349 4.089155 4.787943 40 H 6.017560 4.735155 5.303564 5.600971 6.499316 41 H 6.898396 5.242586 6.599881 7.233437 7.988679 42 H 7.327625 5.737482 6.336104 6.654511 7.282335 43 H 6.122375 4.489219 5.133943 5.762133 6.170557 44 H 5.603156 3.837376 5.461861 6.428980 6.997632 45 H 7.868947 6.150965 7.394080 8.182349 8.526870 46 H 8.460283 6.738252 7.622298 8.139972 8.543442 47 H 8.091411 6.321546 7.847191 8.625741 9.159804 31 32 33 34 35 31 H 0.000000 32 H 1.774121 0.000000 33 C 3.479197 2.779923 0.000000 34 H 3.715922 3.099069 1.096990 0.000000 35 H 3.802578 2.598452 1.093232 1.766101 0.000000 36 H 4.357154 3.804229 1.095847 1.767372 1.772837 37 H 2.515738 3.075554 2.136973 2.448984 3.066282 38 H 2.441625 3.136880 3.511971 4.280220 3.915553 39 H 4.839786 3.780600 2.666054 3.673410 2.113605 40 H 5.999596 4.876919 5.329581 6.284557 4.580755 41 H 7.855685 6.599828 6.116900 7.024699 5.328730 42 H 7.358322 5.848105 5.745577 6.497974 4.763748 43 H 6.691412 5.231289 4.062066 4.669533 3.180833 44 H 7.241363 6.067400 4.578345 5.385035 3.984369 45 H 9.127778 7.719032 6.195509 6.692764 5.482522 46 H 9.033050 7.467682 6.578541 7.119197 5.660555 47 H 9.448352 8.076607 6.909810 7.608563 6.149022 36 37 38 39 40 36 H 0.000000 37 H 2.504834 0.000000 38 H 3.865690 2.358110 0.000000 39 H 2.587534 4.053682 3.891795 0.000000 40 H 5.546605 6.297103 5.058906 3.043605 0.000000 41 H 5.975604 7.512787 6.756428 3.515274 2.469768 42 H 5.867101 7.359753 6.815848 3.525101 2.472525 43 H 3.957099 6.005998 6.238900 2.427692 3.855060 44 H 4.120797 6.197695 6.177958 2.417491 3.855221 45 H 5.792442 8.130515 8.462639 4.586358 5.658279 46 H 6.441650 8.520398 8.549559 4.730452 4.900629 47 H 6.543525 8.656659 8.504873 4.725115 4.900784 41 42 43 44 45 41 H 0.000000 42 H 1.759210 0.000000 43 H 3.067813 2.510367 0.000000 44 H 2.509517 3.067331 1.767951 0.000000 45 H 3.770172 3.767958 2.506665 2.506273 0.000000 46 H 3.121628 2.570939 2.523886 3.082205 1.771508 47 H 2.573991 3.118477 3.082743 2.523489 1.771556 46 47 46 H 0.000000 47 H 1.771909 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.616418 -0.881416 -0.113032 2 6 0 4.131482 -0.486267 -0.169328 3 6 0 3.207833 -1.693146 0.055450 4 6 0 1.714715 -1.440624 0.029903 5 6 0 1.074750 -0.265930 -0.169338 6 5 0 -0.479692 -0.018987 -0.220473 7 6 0 -1.506654 -1.201754 0.228100 8 6 0 -1.314873 -1.389870 1.769582 9 1 0 -0.273230 -1.540942 2.053900 10 1 0 -1.669865 -0.502700 2.308362 11 1 0 -1.876713 -2.247688 2.148389 12 6 0 -3.029184 -1.030521 -0.119024 13 6 0 -3.911854 -2.208506 0.362190 14 1 0 -4.955499 -2.043788 0.068045 15 1 0 -3.580219 -3.148679 -0.097601 16 1 0 -3.903810 -2.343695 1.446536 17 6 0 -3.252161 -0.915057 -1.643007 18 1 0 -4.316800 -0.787527 -1.874269 19 1 0 -2.716563 -0.082117 -2.101369 20 1 0 -2.913425 -1.836044 -2.135127 21 1 0 -3.395850 -0.120231 0.374106 22 1 0 -1.196751 -2.133716 -0.273620 23 6 0 -0.961697 1.464565 -0.642894 24 6 0 -0.425586 1.745063 -2.075410 25 1 0 -0.741948 0.980446 -2.794230 26 1 0 -0.792596 2.712486 -2.445370 27 1 0 0.667777 1.773652 -2.101121 28 6 0 -0.603472 2.667535 0.308480 29 6 0 -1.277238 2.488738 1.684262 30 1 0 -1.122064 3.370315 2.318420 31 1 0 -2.359028 2.333790 1.587825 32 1 0 -0.858041 1.624576 2.213571 33 6 0 0.891745 2.970213 0.523754 34 1 0 0.997419 3.866299 1.147653 35 1 0 1.399159 2.149969 1.038426 36 1 0 1.419746 3.161720 -0.417215 37 1 0 -1.041716 3.556184 -0.172680 38 1 0 -2.055146 1.488942 -0.682730 39 1 0 1.717634 0.592165 -0.354106 40 1 0 1.129030 -2.343708 0.191539 41 1 0 3.427731 -2.459085 -0.704236 42 1 0 3.447889 -2.150715 1.027619 43 1 0 3.929681 0.274599 0.594413 44 1 0 3.913472 -0.036947 -1.145796 45 1 0 6.263349 -0.011854 -0.274673 46 1 0 5.873017 -1.313455 0.861864 47 1 0 5.856469 -1.625442 -0.882283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5662176 0.2797951 0.2272431 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1145.9482895562 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.83D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999441 -0.030210 -0.013464 0.004935 Ang= -3.83 deg. ExpMin= 1.27D-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) = -615.119073447 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0105 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 -0.000937266 0.001759373 -0.001970142 2 6 -0.001176706 -0.004171859 0.001219573 3 6 0.000615303 0.006124815 -0.003153905 4 6 0.003068140 0.003230016 0.000486727 5 6 0.000200751 -0.005567693 -0.003949285 6 5 -0.007416567 0.003391580 0.003404036 7 6 0.001010910 0.005466223 -0.001043432 8 6 0.001650726 0.000492154 -0.004098505 9 1 0.002768446 -0.000865484 0.001188856 10 1 -0.000976556 -0.000208358 -0.000259325 11 1 -0.001052109 -0.000508535 -0.001146704 12 6 0.003795980 -0.006687243 -0.000244005 13 6 0.002004138 0.002279455 0.003438617 14 1 0.000426068 -0.000442186 -0.000176515 15 1 -0.000419657 -0.000222428 0.000021257 16 1 -0.000441817 0.000361124 0.001366585 17 6 -0.001766383 0.000606775 0.002192665 18 1 0.000093208 -0.000408477 -0.000001980 19 1 0.001184472 0.001075045 0.001407186 20 1 0.000301676 -0.000153529 -0.000815696 21 1 0.001263181 0.001395434 -0.000427492 22 1 -0.000996504 -0.001199417 0.003317938 23 6 0.004008235 -0.002443058 0.006475522 24 6 -0.002490268 0.002309524 -0.001709702 25 1 -0.000180448 -0.000222879 -0.000574464 26 1 0.000234799 -0.000137075 0.000041860 27 1 0.000335984 -0.000304575 0.000057681 28 6 -0.005361522 -0.004434386 0.001656120 29 6 0.002546994 0.001360734 -0.002029995 30 1 -0.000043718 0.000037418 -0.000118101 31 1 -0.000021338 -0.000411510 0.000171011 32 1 -0.000254657 0.000378413 0.000331466 33 6 0.000520446 0.000815536 -0.003039796 34 1 0.000563637 0.000000445 -0.000044975 35 1 -0.000543568 0.000358526 0.001035258 36 1 -0.000123427 -0.000303165 0.000155183 37 1 -0.000854960 0.000506551 0.000288634 38 1 0.000519801 -0.000252721 -0.002942445 39 1 0.001015778 -0.000389499 0.000772656 40 1 -0.002335135 -0.000614073 -0.001789618 41 1 -0.001364939 -0.001613295 0.001189311 42 1 -0.000010644 -0.002513891 -0.000050920 43 1 0.000661093 0.001083919 -0.000897687 44 1 -0.000171980 0.001576292 -0.000210745 45 1 -0.000075483 -0.000184972 0.000028982 46 1 0.000197537 -0.000229192 0.000164873 47 1 0.000028348 -0.000119853 0.000283434 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416567 RMS 0.002052197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009505285 RMS 0.001759133 Search for a local minimum. Step number 4 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.04D-03 DEPred=-4.33D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 8.4853D-01 1.5029D+00 Trust test= 1.39D+00 RLast= 5.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00256 0.00369 0.00379 0.00453 0.00548 Eigenvalues --- 0.01542 0.01865 0.03116 0.03291 0.03440 Eigenvalues --- 0.03500 0.03528 0.03580 0.03978 0.04458 Eigenvalues --- 0.04625 0.04731 0.04817 0.04940 0.05037 Eigenvalues --- 0.05120 0.05142 0.05162 0.05183 0.05189 Eigenvalues --- 0.05261 0.05270 0.05353 0.05392 0.05412 Eigenvalues --- 0.05421 0.05437 0.05450 0.05539 0.05564 Eigenvalues --- 0.05572 0.05587 0.05937 0.08119 0.09948 Eigenvalues --- 0.10625 0.12063 0.13276 0.15543 0.15918 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16052 0.16566 0.16817 0.17259 0.17816 Eigenvalues --- 0.18037 0.18927 0.19562 0.21124 0.21894 Eigenvalues --- 0.21950 0.22383 0.24067 0.25739 0.25951 Eigenvalues --- 0.26931 0.27648 0.28171 0.28336 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.30177 0.33447 0.34564 0.34700 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35378 0.59826 0.67205 RFO step: Lambda=-1.05554747D-02 EMin= 2.35779342D-03 Quartic linear search produced a step of -0.04419. Iteration 1 RMS(Cart)= 0.18637166 RMS(Int)= 0.00686463 Iteration 2 RMS(Cart)= 0.01971836 RMS(Int)= 0.00060427 Iteration 3 RMS(Cart)= 0.00017423 RMS(Int)= 0.00059896 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00059896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90572 -0.00208 0.00036 -0.01217 -0.01181 2.89391 R2 2.07077 -0.00014 0.00001 -0.00314 -0.00313 2.06764 R3 2.07261 0.00003 -0.00003 -0.00239 -0.00242 2.07019 R4 2.07263 0.00002 -0.00003 -0.00243 -0.00246 2.07017 R5 2.90318 -0.00185 0.00029 -0.01025 -0.00995 2.89323 R6 2.07263 0.00037 -0.00006 -0.00083 -0.00089 2.07174 R7 2.07260 0.00038 -0.00006 -0.00071 -0.00077 2.07183 R8 2.86206 -0.00440 0.00086 -0.02140 -0.02054 2.84152 R9 2.08054 0.00049 -0.00010 -0.00197 -0.00206 2.07848 R10 2.08051 0.00058 -0.00008 -0.00186 -0.00194 2.07857 R11 2.55579 -0.00547 0.00007 -0.03317 -0.03311 2.52268 R12 2.05686 0.00274 -0.00064 0.01874 0.01810 2.07497 R13 2.97588 -0.00551 0.00195 -0.05474 -0.05279 2.92308 R14 2.05604 0.00089 -0.00018 0.01096 0.01078 2.06682 R15 3.07904 -0.00951 0.00049 -0.08471 -0.08422 2.99482 R16 3.05394 -0.00275 -0.00039 -0.03848 -0.03886 3.01507 R17 2.95688 -0.00480 0.00117 -0.04509 -0.04392 2.91297 R18 2.96868 -0.00883 0.00019 -0.05520 -0.05502 2.91367 R19 2.08412 0.00050 -0.00007 -0.00326 -0.00334 2.08078 R20 2.06030 0.00215 -0.00076 0.01757 0.01681 2.07711 R21 2.07300 0.00001 -0.00004 -0.00214 -0.00219 2.07081 R22 2.06578 0.00142 -0.00010 0.00424 0.00414 2.06992 R23 2.92653 -0.00370 0.00042 -0.02286 -0.02244 2.90409 R24 2.91874 -0.00226 0.00009 -0.01663 -0.01654 2.90220 R25 2.07547 0.00104 0.00004 -0.00109 -0.00105 2.07442 R26 2.07255 -0.00012 0.00000 -0.00352 -0.00351 2.06903 R27 2.07467 0.00015 -0.00006 -0.00217 -0.00222 2.07245 R28 2.06504 0.00122 -0.00016 0.00476 0.00460 2.06963 R29 2.07285 -0.00017 -0.00002 -0.00365 -0.00367 2.06918 R30 2.06210 0.00179 0.00044 0.00654 0.00698 2.06908 R31 2.07452 0.00031 -0.00004 -0.00218 -0.00223 2.07229 R32 2.93863 -0.00160 0.00015 -0.01638 -0.01623 2.92240 R33 2.97629 -0.00216 0.00029 -0.04152 -0.04123 2.93506 R34 2.06820 0.00200 0.00020 0.00653 0.00673 2.07493 R35 2.07132 0.00055 0.00010 -0.00228 -0.00218 2.06914 R36 2.07653 -0.00004 -0.00003 -0.00363 -0.00366 2.07286 R37 2.06743 0.00032 -0.00006 0.00092 0.00086 2.06829 R38 2.91453 -0.00214 0.00032 -0.01332 -0.01300 2.90153 R39 2.91143 -0.00148 0.00040 -0.01124 -0.01085 2.90058 R40 2.08151 -0.00010 -0.00007 -0.00449 -0.00456 2.07694 R41 2.07303 -0.00003 0.00001 -0.00331 -0.00331 2.06973 R42 2.07318 -0.00019 0.00001 -0.00375 -0.00374 2.06943 R43 2.07239 0.00001 -0.00009 -0.00145 -0.00154 2.07086 R44 2.07301 -0.00006 -0.00004 -0.00315 -0.00318 2.06983 R45 2.06591 0.00055 0.00006 0.00546 0.00552 2.07143 R46 2.07085 -0.00009 0.00001 -0.00228 -0.00227 2.06858 A1 1.93993 0.00007 0.00009 -0.00667 -0.00659 1.93334 A2 1.93875 0.00037 -0.00011 -0.00174 -0.00186 1.93689 A3 1.93908 0.00031 -0.00013 -0.00202 -0.00215 1.93694 A4 1.88135 -0.00023 0.00003 0.00435 0.00437 1.88572 A5 1.88141 -0.00021 0.00003 0.00434 0.00437 1.88577 A6 1.88073 -0.00037 0.00009 0.00235 0.00244 1.88317 A7 1.95344 0.00039 -0.00008 -0.00286 -0.00294 1.95049 A8 1.90759 0.00018 -0.00024 0.00783 0.00759 1.91518 A9 1.90693 0.00026 -0.00018 0.00781 0.00763 1.91455 A10 1.90972 -0.00003 -0.00005 0.00177 0.00172 1.91143 A11 1.90984 -0.00009 -0.00009 0.00205 0.00195 1.91179 A12 1.87464 -0.00076 0.00068 -0.01722 -0.01655 1.85809 A13 2.04797 -0.00301 0.00042 -0.05100 -0.05034 1.99763 A14 1.90232 0.00138 -0.00040 0.01856 0.01826 1.92057 A15 1.90138 0.00137 -0.00039 0.01915 0.01887 1.92025 A16 1.87681 0.00103 -0.00021 0.01879 0.01870 1.89552 A17 1.87460 0.00110 -0.00006 0.01850 0.01858 1.89317 A18 1.85106 -0.00186 0.00070 -0.02268 -0.02223 1.82883 A19 2.23165 -0.00099 0.00009 -0.04104 -0.04095 2.19070 A20 1.97104 0.00175 -0.00036 0.04341 0.04304 2.01408 A21 2.08048 -0.00076 0.00025 -0.00233 -0.00209 2.07840 A22 2.22441 -0.00667 0.00164 -0.07870 -0.07706 2.14736 A23 2.01578 0.00236 -0.00125 0.04273 0.04148 2.05725 A24 2.04212 0.00429 -0.00063 0.03672 0.03610 2.07822 A25 2.09368 -0.00671 0.00318 -0.04486 -0.04471 2.04897 A26 2.03404 0.00849 -0.00030 0.04986 0.04594 2.07998 A27 2.15359 -0.00166 -0.00288 0.00348 -0.00272 2.15086 A28 1.85588 0.00161 0.00191 0.01575 0.01814 1.87402 A29 2.06111 -0.00326 -0.00186 -0.04444 -0.04640 2.01471 A30 1.88711 0.00060 0.00083 -0.00490 -0.00365 1.88346 A31 1.92791 0.00209 -0.00134 0.03420 0.03301 1.96092 A32 1.88824 -0.00235 0.00140 -0.04360 -0.04262 1.84561 A33 1.83788 0.00114 -0.00078 0.03913 0.03862 1.87650 A34 1.97215 -0.00307 0.00147 -0.05164 -0.05041 1.92174 A35 1.92513 0.00140 -0.00034 0.01043 0.01015 1.93527 A36 1.95274 -0.00055 0.00008 -0.01328 -0.01346 1.93928 A37 1.86832 0.00096 -0.00048 0.02243 0.02202 1.89034 A38 1.86705 0.00185 -0.00055 0.02780 0.02669 1.89374 A39 1.87351 -0.00041 -0.00030 0.00875 0.00850 1.88201 A40 1.98321 -0.00307 0.00025 -0.03246 -0.03211 1.95110 A41 1.94560 -0.00124 -0.00048 -0.01611 -0.01627 1.92933 A42 1.89092 0.00142 0.00026 0.00516 0.00497 1.89589 A43 1.85582 0.00471 -0.00100 0.06896 0.06805 1.92387 A44 1.87617 -0.00032 -0.00015 0.00355 0.00356 1.87972 A45 1.91014 -0.00150 0.00116 -0.02909 -0.02844 1.88170 A46 1.92281 0.00010 0.00034 -0.00624 -0.00593 1.91687 A47 1.92740 0.00073 -0.00036 0.00557 0.00522 1.93262 A48 1.98040 -0.00123 0.00008 -0.02211 -0.02207 1.95832 A49 1.87941 -0.00035 0.00009 0.00331 0.00341 1.88283 A50 1.86682 0.00070 -0.00015 0.01618 0.01596 1.88278 A51 1.88327 0.00007 -0.00001 0.00488 0.00487 1.88813 A52 1.93568 0.00041 -0.00024 0.00198 0.00163 1.93731 A53 1.98304 -0.00187 0.00014 -0.03698 -0.03687 1.94617 A54 1.91246 0.00132 -0.00019 0.01262 0.01245 1.92491 A55 1.87453 0.00066 0.00022 0.01124 0.01132 1.88585 A56 1.87812 -0.00073 -0.00004 0.00269 0.00259 1.88072 A57 1.87615 0.00023 0.00010 0.01040 0.01058 1.88673 A58 1.87921 0.00077 -0.00013 0.03892 0.03906 1.91827 A59 2.06626 0.00042 0.00092 -0.03969 -0.03889 2.02736 A60 1.90493 -0.00044 -0.00069 -0.00455 -0.00485 1.90008 A61 1.91800 0.00088 0.00116 0.00481 0.00626 1.92426 A62 1.88272 -0.00167 -0.00019 -0.03223 -0.03242 1.85030 A63 1.80515 -0.00027 -0.00125 0.02965 0.02837 1.83352 A64 1.95928 -0.00044 -0.00016 -0.01153 -0.01172 1.94757 A65 1.93243 0.00037 0.00005 -0.00228 -0.00225 1.93019 A66 1.95078 0.00038 -0.00014 -0.00412 -0.00427 1.94651 A67 1.87230 -0.00008 0.00004 0.00603 0.00604 1.87834 A68 1.86635 0.00000 0.00009 0.00842 0.00849 1.87484 A69 1.87850 -0.00024 0.00014 0.00479 0.00493 1.88343 A70 1.92936 0.00094 -0.00008 0.02164 0.02204 1.95140 A71 2.04339 -0.00015 0.00118 -0.04894 -0.04813 1.99526 A72 1.83574 -0.00049 -0.00013 0.00482 0.00457 1.84031 A73 1.89875 0.00061 -0.00038 0.03410 0.03408 1.93282 A74 1.88534 -0.00104 -0.00045 -0.01893 -0.01950 1.86584 A75 1.86363 -0.00006 -0.00027 0.00594 0.00555 1.86918 A76 1.93983 -0.00005 0.00015 -0.00828 -0.00814 1.93168 A77 1.94844 -0.00004 -0.00001 -0.00699 -0.00702 1.94142 A78 1.93361 0.00058 -0.00027 0.00211 0.00185 1.93546 A79 1.87947 0.00005 -0.00003 0.00717 0.00711 1.88658 A80 1.87566 -0.00031 0.00008 0.00380 0.00388 1.87954 A81 1.88394 -0.00025 0.00009 0.00300 0.00310 1.88704 A82 1.91075 0.00019 -0.00023 0.00324 0.00301 1.91376 A83 1.94855 0.00054 -0.00006 -0.00334 -0.00343 1.94512 A84 1.96271 0.00009 0.00022 -0.01269 -0.01250 1.95021 A85 1.87593 -0.00050 -0.00020 0.00587 0.00567 1.88160 A86 1.87464 -0.00026 -0.00008 0.00592 0.00584 1.88048 A87 1.88781 -0.00012 0.00033 0.00215 0.00243 1.89024 D1 -3.14146 -0.00001 -0.00001 0.00000 -0.00001 -3.14147 D2 -1.02306 0.00033 -0.00029 0.00573 0.00543 -1.01763 D3 1.02362 -0.00033 0.00028 -0.00605 -0.00577 1.01785 D4 -1.04672 0.00000 0.00002 -0.00013 -0.00011 -1.04684 D5 1.07168 0.00034 -0.00027 0.00559 0.00533 1.07701 D6 3.11836 -0.00032 0.00031 -0.00618 -0.00587 3.11249 D7 1.04668 -0.00001 -0.00003 0.00033 0.00030 1.04698 D8 -3.11810 0.00033 -0.00031 0.00605 0.00574 -3.11236 D9 -1.07142 -0.00033 0.00026 -0.00572 -0.00546 -1.07688 D10 3.13782 0.00002 0.00018 0.00025 0.00042 3.13824 D11 -1.00812 0.00033 -0.00013 0.00338 0.00319 -1.00493 D12 1.00431 -0.00039 0.00027 -0.00311 -0.00277 1.00155 D13 1.02064 -0.00045 0.00057 -0.00897 -0.00841 1.01223 D14 -3.12529 -0.00014 0.00026 -0.00584 -0.00564 -3.13094 D15 -1.11286 -0.00085 0.00067 -0.01234 -0.01159 -1.12446 D16 -1.02895 0.00054 -0.00017 0.00963 0.00945 -1.01950 D17 1.10830 0.00085 -0.00047 0.01276 0.01222 1.12052 D18 3.12073 0.00013 -0.00007 0.00627 0.00627 3.12700 D19 0.00006 -0.00002 0.00069 -0.00502 -0.00437 -0.00431 D20 3.13647 0.00000 -0.00049 0.00559 0.00514 -3.14158 D21 -2.15024 -0.00055 0.00109 -0.00875 -0.00761 -2.15785 D22 0.98617 -0.00053 -0.00009 0.00186 0.00189 0.98805 D23 2.14729 0.00057 0.00042 -0.00056 -0.00026 2.14703 D24 -0.99948 0.00059 -0.00076 0.01005 0.00924 -0.99025 D25 3.12004 -0.00028 -0.00135 0.00199 0.00058 3.12063 D26 0.02514 0.00007 0.00219 -0.01921 -0.01708 0.00806 D27 -0.01608 -0.00031 -0.00010 -0.00931 -0.00935 -0.02543 D28 -3.11098 0.00004 0.00345 -0.03051 -0.02701 -3.13799 D29 0.18189 -0.00093 -0.00144 -0.09816 -0.09950 0.08239 D30 -3.02333 0.00112 0.00420 0.04535 0.04945 -2.97388 D31 -3.00700 -0.00133 -0.00506 -0.07660 -0.08157 -3.08857 D32 0.07097 0.00072 0.00057 0.06691 0.06739 0.13835 D33 1.18576 0.00211 0.00750 0.19624 0.20170 1.38747 D34 -2.92090 0.00394 0.00594 0.22343 0.22709 -2.69381 D35 -0.83859 0.00372 0.00434 0.24116 0.24377 -0.59482 D36 -1.88765 -0.00045 0.00157 0.04088 0.04444 -1.84321 D37 0.28887 0.00137 0.00001 0.06807 0.06982 0.35870 D38 2.37118 0.00116 -0.00159 0.08580 0.08651 2.45769 D39 1.05861 -0.00041 -0.00179 -0.12651 -0.13046 0.92815 D40 -1.12859 -0.00263 -0.00404 -0.13699 -0.14271 -1.27130 D41 3.09789 -0.00221 -0.00245 -0.14571 -0.15020 2.94769 D42 -2.14901 0.00153 0.00382 0.02057 0.02615 -2.12286 D43 1.94698 -0.00068 0.00157 0.01009 0.01390 1.96088 D44 -0.10972 -0.00026 0.00316 0.00137 0.00641 -0.10331 D45 -0.91358 -0.00056 -0.00301 0.01215 0.00948 -0.90410 D46 1.17684 -0.00042 -0.00288 0.01353 0.01082 1.18766 D47 -3.02216 -0.00035 -0.00343 0.02288 0.01946 -3.00270 D48 3.11326 0.00097 -0.00109 0.03373 0.03237 -3.13756 D49 -1.07950 0.00112 -0.00096 0.03511 0.03370 -1.04580 D50 1.00468 0.00118 -0.00151 0.04446 0.04235 1.04703 D51 1.11001 -0.00019 -0.00020 -0.00671 -0.00648 1.10354 D52 -3.08275 -0.00005 -0.00008 -0.00533 -0.00514 -3.08789 D53 -0.99856 0.00002 -0.00062 0.00401 0.00350 -0.99506 D54 -3.13493 0.00145 0.00276 0.07400 0.07674 -3.05820 D55 1.05164 -0.00160 0.00422 0.01908 0.02320 1.07484 D56 -1.05116 0.00010 0.00292 0.06168 0.06473 -0.98644 D57 -0.99438 0.00295 0.00283 0.09068 0.09301 -0.90137 D58 -3.09099 -0.00010 0.00429 0.03577 0.03948 -3.05151 D59 1.08939 0.00159 0.00298 0.07836 0.08100 1.17039 D60 1.04038 0.00185 0.00341 0.07796 0.08182 1.12220 D61 -1.05623 -0.00120 0.00487 0.02305 0.02828 -1.02795 D62 3.12415 0.00050 0.00356 0.06564 0.06981 -3.08923 D63 -3.11540 0.00007 -0.00058 0.00333 0.00290 -3.11250 D64 -1.04151 0.00017 -0.00047 0.00699 0.00664 -1.03487 D65 1.07539 -0.00006 -0.00068 0.00194 0.00136 1.07675 D66 -0.96872 -0.00008 -0.00172 0.01154 0.00945 -0.95926 D67 1.10517 0.00001 -0.00161 0.01519 0.01319 1.11836 D68 -3.06111 -0.00021 -0.00183 0.01014 0.00791 -3.05320 D69 1.07563 0.00040 -0.00096 0.01439 0.01372 1.08935 D70 -3.13367 0.00049 -0.00085 0.01805 0.01745 -3.11621 D71 -1.01676 0.00026 -0.00106 0.01299 0.01218 -1.00459 D72 -3.13336 -0.00032 -0.00021 0.01723 0.01686 -3.11649 D73 -1.01983 -0.00048 0.00001 0.00709 0.00701 -1.01282 D74 1.07891 -0.00050 0.00010 0.00475 0.00467 1.08358 D75 0.97970 0.00108 0.00043 0.02094 0.02113 1.00083 D76 3.09323 0.00092 0.00064 0.01080 0.01128 3.10451 D77 -1.09122 0.00090 0.00073 0.00846 0.00894 -1.08228 D78 -1.04187 -0.00031 0.00058 -0.00560 -0.00469 -1.04656 D79 1.07166 -0.00047 0.00079 -0.01575 -0.01454 1.05712 D80 -3.11279 -0.00049 0.00088 -0.01809 -0.01688 -3.12967 D81 0.97087 -0.00076 -0.00050 0.01560 0.01489 0.98576 D82 3.06281 -0.00091 -0.00053 0.01396 0.01323 3.07604 D83 -1.12625 -0.00072 -0.00041 0.01573 0.01510 -1.11115 D84 -3.03928 0.00099 0.00148 -0.00303 -0.00139 -3.04067 D85 -0.94734 0.00084 0.00145 -0.00467 -0.00305 -0.95039 D86 1.14678 0.00104 0.00157 -0.00290 -0.00118 1.14561 D87 -1.08285 0.00023 0.00048 0.01732 0.01784 -1.06501 D88 1.00910 0.00009 0.00045 0.01568 0.01617 1.02527 D89 3.10322 0.00028 0.00057 0.01745 0.01805 3.12127 D90 -1.09664 -0.00012 0.00151 -0.01344 -0.01177 -1.10841 D91 1.09032 0.00145 0.00189 0.01311 0.01486 1.10519 D92 -3.12752 0.00093 0.00214 -0.00444 -0.00223 -3.12974 D93 3.01834 -0.00232 -0.00019 -0.04002 -0.04000 2.97835 D94 -1.07787 -0.00076 0.00019 -0.01346 -0.01337 -1.09124 D95 0.98747 -0.00128 0.00044 -0.03102 -0.03046 0.95701 D96 1.01198 -0.00064 0.00019 -0.02023 -0.02002 0.99195 D97 -3.08424 0.00092 0.00057 0.00632 0.00661 -3.07763 D98 -1.01890 0.00040 0.00083 -0.01123 -0.01048 -1.02938 D99 -3.03700 0.00073 -0.00009 0.00782 0.00800 -3.02900 D100 -0.93817 0.00073 -0.00003 0.00653 0.00678 -0.93139 D101 1.16209 0.00078 -0.00010 0.00708 0.00725 1.16934 D102 0.97961 -0.00026 -0.00127 0.02916 0.02757 1.00718 D103 3.07844 -0.00025 -0.00122 0.02787 0.02635 3.10479 D104 -1.10449 -0.00021 -0.00129 0.02842 0.02682 -1.07767 D105 -1.03717 0.00005 -0.00053 0.01440 0.01389 -1.02328 D106 1.06165 0.00006 -0.00047 0.01310 0.01267 1.07433 D107 -3.12127 0.00010 -0.00055 0.01365 0.01314 -3.10813 D108 3.07533 -0.00121 -0.00031 -0.04895 -0.04906 3.02627 D109 -1.13279 -0.00137 -0.00075 -0.04163 -0.04219 -1.17498 D110 0.99294 -0.00107 -0.00019 -0.05046 -0.05043 0.94251 D111 -1.00569 0.00050 0.00019 -0.02801 -0.02807 -1.03376 D112 1.06938 0.00034 -0.00025 -0.02070 -0.02120 1.04818 D113 -3.08807 0.00064 0.00031 -0.02952 -0.02944 -3.11752 D114 1.02507 -0.00044 -0.00066 -0.02981 -0.03043 0.99464 D115 3.10014 -0.00061 -0.00109 -0.02249 -0.02357 3.07657 D116 -1.05732 -0.00030 -0.00054 -0.03132 -0.03180 -1.08912 Item Value Threshold Converged? Maximum Force 0.009505 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.737027 0.001800 NO RMS Displacement 0.200345 0.001200 NO Predicted change in Energy=-7.329153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115225 -0.596912 -0.183032 2 6 0 -0.569856 0.239887 -1.267281 3 6 0 -1.753793 -0.502037 -1.893296 4 6 0 -2.474862 0.268085 -2.964735 5 6 0 -2.163556 1.498627 -3.378173 6 5 0 -2.929916 2.228201 -4.506488 7 6 0 -4.205734 1.505071 -5.107262 8 6 0 -5.372097 1.739875 -4.127155 9 1 0 -5.073207 1.454186 -3.108724 10 1 0 -5.666635 2.795320 -4.116166 11 1 0 -6.250250 1.149514 -4.410220 12 6 0 -4.568110 1.895316 -6.554217 13 6 0 -5.879875 1.237752 -7.010909 14 1 0 -6.090786 1.511975 -8.049702 15 1 0 -5.804586 0.144840 -6.959850 16 1 0 -6.733900 1.550356 -6.400674 17 6 0 -3.427053 1.526515 -7.513691 18 1 0 -3.666008 1.823582 -8.540140 19 1 0 -2.489375 2.014768 -7.228746 20 1 0 -3.261809 0.442436 -7.509135 21 1 0 -4.706676 2.983323 -6.599690 22 1 0 -4.017897 0.420194 -5.093774 23 6 0 -2.344656 3.594300 -5.086912 24 6 0 -0.874705 3.394055 -5.523603 25 1 0 -0.778379 2.584865 -6.254921 26 1 0 -0.481661 4.307889 -5.985815 27 1 0 -0.233336 3.144600 -4.672524 28 6 0 -2.466892 4.838164 -4.164855 29 6 0 -3.932906 5.207334 -3.896436 30 1 0 -3.999151 6.149243 -3.341459 31 1 0 -4.490259 5.323826 -4.831864 32 1 0 -4.427749 4.433326 -3.299002 33 6 0 -1.684097 4.729026 -2.849067 34 1 0 -1.725994 5.684509 -2.315222 35 1 0 -2.107868 3.959720 -2.193220 36 1 0 -0.630123 4.489987 -3.022980 37 1 0 -2.027235 5.668984 -4.734413 38 1 0 -2.897858 3.859009 -5.997691 39 1 0 -1.309014 1.994685 -2.909238 40 1 0 -3.327013 -0.249791 -3.424413 41 1 0 -1.417356 -1.460137 -2.315900 42 1 0 -2.479579 -0.778272 -1.114336 43 1 0 -0.916514 1.187865 -0.839404 44 1 0 0.155255 0.498153 -2.048002 45 1 0 0.957876 -0.052059 0.253123 46 1 0 -0.584305 -0.842148 0.623583 47 1 0 0.496300 -1.537416 -0.595732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531393 0.000000 3 C 2.535199 1.531030 0.000000 4 C 3.898031 2.551704 1.503666 0.000000 5 C 4.448938 2.929192 2.524960 1.334944 0.000000 6 B 5.995534 4.473895 3.958060 2.534982 1.546830 7 C 6.880194 5.437440 4.513322 3.019350 2.675871 8 C 7.150342 5.787086 4.807122 3.451284 3.303621 9 H 6.299723 5.014540 4.040122 2.859890 2.922439 10 H 7.772174 6.373660 5.578893 4.230855 3.807573 11 H 7.838265 6.555331 5.411160 4.137620 4.229429 12 C 8.290768 6.832143 5.949107 4.462505 4.003311 13 C 9.269689 7.885512 6.800102 5.376420 5.203447 14 H 10.239457 8.837427 7.795325 6.362316 6.102991 15 H 9.028822 7.734131 6.518999 5.202230 5.283773 16 H 9.496334 8.128007 7.023549 5.620436 5.479620 17 C 8.413991 6.988320 6.205132 4.814905 4.324317 18 H 9.486716 8.061559 7.296959 5.909615 5.385988 19 H 7.952792 6.509518 5.944949 4.607917 3.898651 20 H 8.133658 6.800616 5.890992 4.615328 4.403016 21 H 8.788761 7.285211 6.558765 5.056324 4.364626 22 H 6.498661 5.153984 4.027374 2.633800 2.746796 23 C 6.904008 5.384383 5.227646 3.947695 2.710062 24 C 6.740139 5.306409 5.397357 4.345111 3.139531 25 H 6.913037 5.515338 5.431775 4.367018 3.372582 26 H 7.621394 6.230648 6.442238 5.424001 4.185753 27 H 5.854566 4.488461 4.830514 4.026825 2.847862 28 C 7.215421 5.756634 5.846900 4.725037 3.444327 29 C 7.991621 6.549663 6.431021 5.233560 4.141704 30 H 8.509663 7.140221 7.167868 6.087150 4.999899 31 H 8.824810 7.343177 7.075600 5.754000 4.707326 32 H 7.459972 6.049476 5.786524 4.612455 3.707466 33 C 6.221810 4.888348 5.318118 4.531963 3.308371 34 H 6.884227 5.663810 6.200980 5.506389 4.340845 35 H 5.453980 4.130375 4.485822 3.789207 2.732068 36 H 5.873448 4.598854 5.240146 4.607702 3.380210 37 H 8.035338 6.604547 6.799133 5.701038 4.387465 38 H 7.921122 6.394874 6.097022 4.719373 3.601733 39 H 4.022069 2.514298 2.731957 2.084090 1.093716 40 H 4.740891 3.534815 2.209744 1.098026 2.100651 41 H 2.764614 2.169779 1.099882 2.127453 3.231025 42 H 2.762830 2.169582 1.099932 2.125762 3.226313 43 H 2.163501 1.096318 2.160438 2.791321 2.845528 44 H 2.163073 1.096363 2.160736 2.794789 2.854327 45 H 1.094146 2.175046 3.487512 4.716014 5.033316 46 H 1.095496 2.178618 2.796079 4.205098 4.897684 47 H 1.095485 2.178641 2.796176 4.207115 4.902486 6 7 8 9 10 6 B 0.000000 7 C 1.584790 0.000000 8 C 2.519247 1.541475 0.000000 9 H 2.673301 2.179278 1.099161 0.000000 10 H 2.821986 2.186606 1.095827 1.779252 0.000000 11 H 3.492485 2.189140 1.095356 1.781051 1.770806 12 C 2.643423 1.541845 2.561482 3.510148 2.821500 13 C 3.994417 2.549133 2.970859 3.990564 3.294090 14 H 4.801921 3.494484 3.994349 5.045004 4.159277 15 H 4.315450 2.799757 3.279535 4.132853 3.889810 16 H 4.303221 2.840174 2.656937 3.688371 2.812111 17 C 3.127743 2.529368 3.911182 4.703061 4.262484 18 H 4.120182 3.489614 4.732038 5.622895 4.951600 19 H 2.765921 2.776036 4.243292 4.895409 4.515795 20 H 3.509273 2.790910 4.192189 4.865019 4.778231 21 H 2.847557 2.159517 2.846468 3.828766 2.669225 22 H 2.190319 1.101101 2.123622 2.474518 3.052095 23 C 1.595509 2.798018 3.677693 3.992281 3.551938 24 C 2.572476 3.851929 4.991284 5.217485 5.030105 25 H 2.795235 3.772246 5.132606 5.442659 5.339814 26 H 3.536590 4.743033 5.828008 6.124016 5.715541 27 H 2.852876 4.319375 5.355142 5.359788 5.472867 28 C 2.672641 3.875721 4.247473 4.399955 3.796569 29 C 3.202091 3.904778 3.761353 4.000863 2.978576 30 H 4.227898 4.972833 4.684530 4.821963 3.824849 31 H 3.481872 3.839231 3.757520 4.275881 2.879137 32 H 2.926449 3.448735 2.971920 3.054194 2.210352 33 C 3.248575 4.674611 4.916287 4.719966 4.604929 34 H 4.265810 5.604667 5.668977 5.452441 5.207635 35 H 3.004186 4.349482 4.395795 3.988620 4.209320 36 H 3.550426 5.102838 5.591837 5.381863 5.425257 37 H 3.564515 4.714132 5.195648 5.448425 4.678184 38 H 2.210034 2.836270 3.756527 4.342977 3.512506 39 H 2.287588 3.669062 4.249341 3.808029 4.592010 40 H 2.732950 2.585280 2.938535 2.460161 3.901930 41 H 4.548665 4.935505 5.400065 4.742056 6.277440 42 H 4.555039 4.912914 4.876967 3.960853 5.651448 43 H 4.310869 5.397611 5.564732 4.743294 5.990386 44 H 4.307610 5.421364 6.034598 5.419958 6.591562 45 H 6.555029 7.604029 7.903570 7.067160 8.431038 46 H 6.422349 7.174034 7.222140 6.273238 7.843881 47 H 6.419723 7.191645 7.592739 6.803251 8.315518 11 12 13 14 15 11 H 0.000000 12 C 2.825339 0.000000 13 C 2.628412 1.536777 0.000000 14 H 3.660962 2.168402 1.094885 0.000000 15 H 2.776437 2.181187 1.096692 1.771651 0.000000 16 H 2.087223 2.198459 1.095202 1.770413 1.775325 17 C 4.212375 1.535778 2.520418 2.717166 2.805072 18 H 4.918224 2.182390 2.753716 2.493427 3.144680 19 H 4.778801 2.188698 3.485211 3.727859 3.815700 20 H 4.362799 2.174661 2.781191 3.072334 2.618395 21 H 3.246423 1.097738 2.143016 2.486597 3.064655 22 H 2.445926 2.147467 2.794775 3.771785 2.598138 23 C 4.657097 3.159632 4.663995 5.210344 5.232379 24 C 5.930773 4.116992 5.649199 6.093513 6.076507 25 H 5.950170 3.863562 5.330243 5.709115 5.631466 26 H 6.762725 4.779399 6.294225 6.598413 6.827390 27 H 6.344480 4.887918 6.402149 6.955610 6.728243 28 C 5.289626 4.334112 5.719392 6.268028 6.401523 29 C 4.701060 4.293804 5.408162 5.963367 6.206170 30 H 5.586321 5.361103 6.412857 6.931576 7.239144 31 H 4.549751 3.837610 4.834798 5.238929 5.751320 32 H 3.916597 4.130087 5.108681 5.819719 5.804188 33 C 6.008316 5.484121 6.863999 7.537568 7.408896 34 H 6.739739 6.356468 7.686211 8.327407 8.300326 35 H 5.474640 5.415982 6.696811 7.493563 7.137213 36 H 6.683489 5.891494 7.351225 7.997208 7.820123 37 H 6.193913 4.899827 6.297705 6.692108 7.052455 38 H 4.593470 2.637338 4.097563 4.462522 4.813509 39 H 5.232884 4.890547 6.187845 7.037238 6.327682 40 H 3.387504 3.992177 4.646810 5.668824 4.335138 41 H 5.878207 6.256968 7.016822 7.971881 6.587110 42 H 5.366299 6.411111 7.099010 8.147721 6.788067 43 H 6.418795 6.818631 7.919906 8.880683 7.901962 44 H 6.858195 6.675943 7.848583 8.721311 7.731157 45 H 8.668773 8.981574 10.059056 11.003033 9.889219 46 H 7.836378 8.653625 9.521266 10.539882 9.259262 47 H 8.202795 8.540225 9.461061 10.404334 9.112253 16 17 18 19 20 16 H 0.000000 17 C 3.489214 0.000000 18 H 3.750191 1.094964 0.000000 19 H 4.349411 1.094909 1.772222 0.000000 20 H 3.809408 1.096610 1.770287 1.774119 0.000000 21 H 2.490511 2.143623 2.488642 2.500047 3.061183 22 H 3.218995 2.725626 3.737749 3.071995 2.531033 23 C 5.016885 3.366983 4.099536 2.665205 4.079532 24 C 6.204728 3.736661 4.399688 2.723436 4.284000 25 H 6.046460 3.117704 3.760343 2.049598 3.511478 26 H 6.845918 4.329640 4.778747 3.291534 4.999146 27 H 6.912702 4.570586 5.337301 3.591727 4.951737 28 C 5.832317 4.806624 5.446899 4.166474 5.580191 29 C 5.243117 5.185446 5.751957 4.835345 6.017161 30 H 6.163393 6.253353 6.771161 5.872335 7.104987 31 H 4.661992 4.768876 5.165502 4.549555 5.701302 32 H 4.821848 5.216756 5.904282 5.004959 5.917080 33 C 6.943945 5.920531 6.690134 5.215100 6.525356 34 H 7.672109 6.870705 7.577599 6.180006 7.537558 35 H 6.701335 5.997346 6.875630 5.411554 6.477795 36 H 7.570096 6.063948 6.838521 5.222260 6.590450 37 H 6.472420 5.181112 5.652986 4.448435 6.044838 38 H 4.495275 2.831754 3.346202 2.254680 3.753651 39 H 6.466602 5.089819 6.106698 4.477924 5.232775 40 H 4.868833 4.459536 5.530322 4.505865 4.143475 41 H 7.349428 6.322658 7.387856 6.112303 5.830221 42 H 7.174059 6.867423 7.957376 6.722141 6.557093 43 H 8.056122 7.138879 8.201536 6.631844 7.109246 44 H 8.216650 6.615453 7.648966 6.011181 6.442313 45 H 10.295832 9.057754 10.110382 8.493155 8.848893 46 H 9.637519 8.939072 10.028800 8.570317 8.657960 47 H 9.772793 8.522824 9.577826 8.095008 8.114083 21 22 23 24 25 21 H 0.000000 22 H 3.051529 0.000000 23 C 2.870701 3.588137 0.000000 24 C 4.001333 4.348362 1.546465 0.000000 25 H 3.963476 4.065530 2.199188 1.094939 0.000000 26 H 4.470130 5.330560 2.188147 1.096913 1.768975 27 H 4.873473 4.682172 2.198095 1.094494 1.764754 28 C 3.792820 4.773569 1.553167 2.542972 3.506680 29 C 3.585042 4.935337 2.557665 3.910019 4.731895 30 H 4.597794 5.991073 3.508802 4.702656 5.618400 31 H 2.941088 4.933288 2.767657 4.156291 4.827531 32 H 3.615916 4.415248 2.870516 4.318919 5.046996 33 C 5.123537 5.389932 2.594590 3.096838 4.125238 34 H 5.876864 6.378572 3.526185 4.032937 5.101665 35 H 5.208084 4.958798 2.926271 3.596126 4.489453 36 H 5.628603 5.685808 2.828727 2.741168 3.754585 37 H 4.227462 5.625093 2.128221 2.669542 3.658330 38 H 2.097868 3.727868 1.098008 2.129341 2.486323 39 H 5.112822 3.819590 2.893715 2.996959 3.438528 40 H 4.736970 1.926906 4.301856 4.868062 4.747903 41 H 6.993913 4.244413 5.838298 5.843544 5.682096 42 H 7.014176 4.431554 5.909226 6.278978 6.374197 43 H 7.125299 5.320485 5.086438 5.177909 5.594508 44 H 7.108608 5.167011 5.007061 4.639705 4.787923 45 H 9.394772 7.319197 7.260760 6.971701 7.233436 46 H 9.154444 6.787579 7.442490 7.471120 7.687386 47 H 9.140873 6.666528 7.387574 7.105137 7.116491 26 27 28 29 30 26 H 0.000000 27 H 1.771903 0.000000 28 C 2.745584 2.848624 0.000000 29 C 4.133473 4.306274 1.535425 0.000000 30 H 4.770318 4.998097 2.178239 1.095253 0.000000 31 H 4.293319 4.784957 2.185128 1.095098 1.773078 32 H 4.775595 4.597877 2.181411 1.095850 1.769144 33 C 3.385616 2.817820 1.534920 2.526441 2.760243 34 H 4.112991 3.773067 2.164803 2.756518 2.537002 35 H 4.141202 3.213291 2.188129 2.790744 3.112782 36 H 2.972136 2.165294 2.190623 3.490829 3.768940 37 H 2.409852 3.097486 1.099070 2.132347 2.461589 38 H 2.457568 3.060413 2.122208 2.702699 3.676083 39 H 3.937099 2.364014 3.317021 4.263858 4.968299 40 H 5.952248 4.759255 5.212998 5.510910 6.434771 41 H 6.900284 5.306522 6.647462 7.299401 8.100623 42 H 7.320657 5.752846 6.391414 6.758677 7.433682 43 H 6.034004 4.357563 5.175614 5.882193 6.354384 44 H 5.515988 3.747372 5.494762 6.504318 7.132106 45 H 7.746339 5.991629 7.427102 8.294564 8.714888 46 H 8.379592 6.638229 7.664151 8.260746 8.732827 47 H 8.011055 6.250910 7.884616 8.718037 9.318413 31 32 33 34 35 31 H 0.000000 32 H 1.773856 0.000000 33 C 3.487093 2.795981 0.000000 34 H 3.755627 3.135723 1.095305 0.000000 35 H 3.807758 2.613218 1.096152 1.770765 0.000000 36 H 4.343731 3.808066 1.094645 1.768824 1.775786 37 H 2.488999 3.057731 2.134430 2.437923 3.063616 38 H 2.457760 3.154890 3.484822 4.273908 3.886931 39 H 4.989989 3.978114 2.760603 3.760522 2.238797 40 H 5.865089 4.812373 5.274355 6.245757 4.552157 41 H 7.860978 6.690431 6.217810 7.151309 5.465045 42 H 7.422833 5.977364 5.828586 6.616461 4.873472 43 H 6.768868 5.376933 4.143399 4.801365 3.306860 44 H 7.253814 6.168834 4.682436 5.523476 4.138268 45 H 9.189092 7.857558 6.281909 6.834308 5.610503 46 H 9.112498 7.615075 6.656337 7.248261 5.771790 47 H 9.480888 8.197786 7.007136 7.749287 6.289051 36 37 38 39 40 36 H 0.000000 37 H 2.504188 0.000000 38 H 3.793371 2.372734 0.000000 39 H 2.588506 4.165042 3.941912 0.000000 40 H 5.468076 6.199791 4.867050 3.061927 0.000000 41 H 6.043482 7.552849 6.636323 3.507077 2.518041 42 H 5.900675 7.407879 6.747332 3.504453 2.516723 43 H 3.969136 6.040300 6.137480 2.255932 3.815708 44 H 4.183556 6.222343 6.018048 2.263939 3.818392 45 H 5.821063 8.155779 8.320806 4.396417 5.650101 46 H 6.459968 8.554823 8.443618 4.588426 4.925404 47 H 6.594692 8.684994 8.356009 4.592082 4.927184 41 42 43 44 45 41 H 0.000000 42 H 1.742704 0.000000 43 H 3.072913 2.526747 0.000000 44 H 2.525822 3.073003 1.756445 0.000000 45 H 3.771511 3.770070 2.498872 2.498422 0.000000 46 H 3.117122 2.572257 2.524212 3.079078 1.771949 47 H 2.574302 3.114660 3.079379 2.523677 1.771975 46 47 46 H 0.000000 47 H 1.771393 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.511277 -0.715180 -0.120299 2 6 0 4.017155 -0.381016 -0.153436 3 6 0 3.156043 -1.595175 0.204835 4 6 0 1.675458 -1.332899 0.195231 5 6 0 1.096780 -0.163639 -0.087677 6 5 0 -0.437077 0.035367 -0.106723 7 6 0 -1.337054 -1.190280 0.339808 8 6 0 -1.334288 -1.226024 1.880866 9 1 0 -0.301869 -1.205140 2.257469 10 1 0 -1.868435 -0.362304 2.292585 11 1 0 -1.822670 -2.132127 2.255385 12 6 0 -2.763663 -1.211892 -0.244663 13 6 0 -3.599079 -2.365553 0.332254 14 1 0 -4.593772 -2.368793 -0.125292 15 1 0 -3.126771 -3.331853 0.117961 16 1 0 -3.728093 -2.281214 1.416555 17 6 0 -2.716932 -1.304577 -1.776930 18 1 0 -3.726146 -1.294838 -2.201592 19 1 0 -2.157425 -0.470360 -2.212658 20 1 0 -2.232689 -2.238408 -2.086804 21 1 0 -3.265180 -0.271900 0.019769 22 1 0 -0.833273 -2.115175 0.018565 23 6 0 -1.037423 1.398780 -0.677982 24 6 0 -0.476342 1.669002 -2.093510 25 1 0 -0.680946 0.835780 -2.773782 26 1 0 -0.932539 2.568868 -2.524026 27 1 0 0.607850 1.817560 -2.074161 28 6 0 -0.860139 2.654098 0.219279 29 6 0 -1.605854 2.511232 1.553831 30 1 0 -1.564420 3.446629 2.122069 31 1 0 -2.658916 2.256467 1.394471 32 1 0 -1.154978 1.726223 2.171374 33 6 0 0.600818 3.062206 0.453864 34 1 0 0.635060 4.015176 0.992723 35 1 0 1.133307 2.317141 1.056262 36 1 0 1.141776 3.192382 -0.488826 37 1 0 -1.341157 3.476139 -0.329197 38 1 0 -2.122877 1.285665 -0.798881 39 1 0 1.745286 0.679486 -0.342229 40 1 0 1.043052 -2.193575 0.450102 41 1 0 3.369825 -2.425399 -0.484198 42 1 0 3.436125 -1.975600 1.198152 43 1 0 3.805281 0.437155 0.544861 44 1 0 3.741824 -0.017614 -1.150503 45 1 0 6.111082 0.162766 -0.378369 46 1 0 5.815566 -1.052971 0.876404 47 1 0 5.750976 -1.511500 -0.833395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550171 0.3004211 0.2404460 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1163.8423326171 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.53D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999210 0.023707 0.013974 -0.028658 Ang= 4.55 deg. ExpMin= 1.27D-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) = -615.118689234 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0097 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 0.000359236 0.002411454 -0.001018246 2 6 0.000253722 -0.005836383 0.003545018 3 6 -0.000116427 0.003480513 -0.002469201 4 6 -0.002120479 -0.013733977 0.006788721 5 6 0.004522071 0.012932897 -0.001566095 6 5 0.006325997 -0.001891941 -0.006028505 7 6 -0.001716918 0.002615422 -0.002345105 8 6 -0.001314332 -0.000644623 0.004001653 9 1 -0.003901980 0.001774026 -0.001715557 10 1 -0.001826465 -0.000223073 0.001306579 11 1 -0.000452245 0.000364983 0.002947768 12 6 -0.002360785 -0.005057943 -0.000037612 13 6 0.001531268 0.003031216 -0.003365917 14 1 -0.002008324 -0.000920994 -0.001476510 15 1 -0.000560195 -0.001090954 0.000009816 16 1 0.000192753 -0.000290067 -0.001972674 17 6 -0.002170056 0.000223839 -0.000146123 18 1 0.000543409 0.000033213 -0.001488231 19 1 -0.001308705 -0.001857403 -0.002205182 20 1 0.000825823 -0.000879387 -0.000437720 21 1 -0.001229382 0.001186565 0.000349412 22 1 -0.000749836 0.000183938 -0.003594982 23 6 -0.000839447 0.001824588 -0.001253337 24 6 -0.000335931 -0.000721488 0.001563811 25 1 0.001800029 -0.000118987 -0.000023321 26 1 0.000853897 0.000682271 -0.000370845 27 1 0.001475755 -0.000742602 -0.001532401 28 6 -0.000229492 0.000672656 -0.000154385 29 6 0.002681002 -0.000396761 0.001072846 30 1 -0.000961560 0.000864201 0.000460696 31 1 -0.000910757 0.000082585 -0.000440150 32 1 -0.001101998 0.000587760 0.000744211 33 6 -0.002092837 0.002301250 0.000434775 34 1 0.000691791 0.000455350 0.001503852 35 1 0.000443319 0.001170510 0.000393762 36 1 0.000056853 0.000361583 0.001352828 37 1 0.001183737 0.002213359 0.000021500 38 1 -0.000387675 0.001217493 0.000509135 39 1 -0.002424280 -0.003489969 -0.001001777 40 1 0.005263109 0.000729468 0.003682956 41 1 0.000671689 -0.001280230 -0.000114057 42 1 -0.000566424 -0.000501734 0.001265882 43 1 -0.000127572 0.000294010 0.000485065 44 1 0.000406766 -0.000083006 -0.000311547 45 1 0.001079567 -0.000534792 0.001255408 46 1 0.000067351 -0.000533552 0.000985536 47 1 0.000584956 -0.000865285 0.000388250 ------------------------------------------------------------------- Cartesian Forces: Max 0.013733977 RMS 0.002499043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018302396 RMS 0.003359883 Search for a local minimum. Step number 5 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 3.84D-04 DEPred=-7.33D-03 R=-5.24D-02 Trust test=-5.24D-02 RLast= 6.27D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00259 0.00367 0.00373 0.00454 0.01036 Eigenvalues --- 0.01512 0.01873 0.03077 0.03256 0.03354 Eigenvalues --- 0.03504 0.03520 0.03654 0.04023 0.04592 Eigenvalues --- 0.04674 0.04709 0.04816 0.04862 0.04961 Eigenvalues --- 0.04969 0.05113 0.05320 0.05345 0.05360 Eigenvalues --- 0.05386 0.05411 0.05439 0.05446 0.05461 Eigenvalues --- 0.05465 0.05487 0.05519 0.05532 0.05571 Eigenvalues --- 0.05572 0.05590 0.06064 0.08131 0.09601 Eigenvalues --- 0.12071 0.13026 0.14909 0.15220 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16035 0.16128 Eigenvalues --- 0.16558 0.16841 0.17005 0.17578 0.17705 Eigenvalues --- 0.18637 0.19213 0.20081 0.21463 0.21881 Eigenvalues --- 0.22038 0.22467 0.25690 0.25942 0.26769 Eigenvalues --- 0.27402 0.28033 0.28292 0.28343 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.29488 0.31114 0.33430 0.34546 0.34742 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35111 0.35880 0.62247 0.67383 RFO step: Lambda=-3.80209403D-03 EMin= 2.35388123D-03 Quartic linear search produced a step of -0.50106. Iteration 1 RMS(Cart)= 0.12449970 RMS(Int)= 0.00249321 Iteration 2 RMS(Cart)= 0.00541458 RMS(Int)= 0.00016209 Iteration 3 RMS(Cart)= 0.00001169 RMS(Int)= 0.00016199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89391 0.00181 0.00592 -0.00246 0.00345 2.89737 R2 2.06764 0.00107 0.00157 0.00131 0.00288 2.07051 R3 2.07019 0.00080 0.00121 0.00144 0.00265 2.07284 R4 2.07017 0.00080 0.00123 0.00142 0.00266 2.07283 R5 2.89323 0.00172 0.00499 -0.00271 0.00228 2.89551 R6 2.07174 0.00048 0.00044 0.00190 0.00234 2.07408 R7 2.07183 0.00047 0.00039 0.00192 0.00231 2.07413 R8 2.84152 0.00588 0.01029 -0.00725 0.00305 2.84456 R9 2.07848 0.00136 0.00103 0.00318 0.00422 2.08269 R10 2.07857 0.00140 0.00097 0.00337 0.00434 2.08291 R11 2.52268 0.01830 0.01659 0.00540 0.02199 2.54467 R12 2.07497 -0.00597 -0.00907 -0.00166 -0.01073 2.06424 R13 2.92308 0.01589 0.02645 0.00867 0.03512 2.95820 R14 2.06682 -0.00391 -0.00540 0.00312 -0.00228 2.06455 R15 2.99482 0.01786 0.04220 -0.00712 0.03508 3.02990 R16 3.01507 0.00825 0.01947 -0.00723 0.01224 3.02732 R17 2.91297 0.01002 0.02201 0.00549 0.02750 2.94046 R18 2.91367 0.01022 0.02757 -0.00901 0.01855 2.93222 R19 2.08078 -0.00035 0.00167 0.00067 0.00234 2.08312 R20 2.07711 -0.00311 -0.00842 0.00109 -0.00733 2.06978 R21 2.07081 0.00029 0.00109 0.00112 0.00221 2.07302 R22 2.06992 -0.00060 -0.00207 0.00156 -0.00051 2.06941 R23 2.90409 0.00243 0.01124 -0.00307 0.00817 2.91226 R24 2.90220 0.00170 0.00829 -0.00876 -0.00047 2.90173 R25 2.07442 0.00132 0.00053 0.00363 0.00416 2.07858 R26 2.06903 0.00156 0.00176 0.00193 0.00369 2.07273 R27 2.07245 0.00105 0.00111 0.00206 0.00317 2.07562 R28 2.06963 -0.00133 -0.00230 0.00050 -0.00181 2.06783 R29 2.06918 0.00129 0.00184 0.00124 0.00307 2.07226 R30 2.06908 -0.00252 -0.00350 0.00970 0.00621 2.07528 R31 2.07229 0.00099 0.00112 0.00176 0.00287 2.07517 R32 2.92240 0.00382 0.00813 0.00076 0.00889 2.93128 R33 2.93506 0.00987 0.02066 -0.00748 0.01317 2.94823 R34 2.07493 0.00007 -0.00337 0.01039 0.00702 2.08195 R35 2.06914 0.00026 0.00109 0.00145 0.00254 2.07168 R36 2.07286 0.00103 0.00184 0.00154 0.00337 2.07624 R37 2.06829 -0.00016 -0.00043 0.00170 0.00127 2.06956 R38 2.90153 0.00088 0.00651 -0.00306 0.00346 2.90499 R39 2.90058 0.00239 0.00544 0.00046 0.00590 2.90648 R40 2.07694 0.00214 0.00229 0.00298 0.00527 2.08221 R41 2.06973 0.00103 0.00166 0.00154 0.00320 2.07293 R42 2.06943 0.00085 0.00187 0.00118 0.00305 2.07249 R43 2.07086 0.00049 0.00077 0.00133 0.00210 2.07296 R44 2.06983 0.00110 0.00160 0.00112 0.00271 2.07254 R45 2.07143 -0.00076 -0.00276 0.00824 0.00547 2.07690 R46 2.06858 -0.00024 0.00114 0.00065 0.00179 2.07037 A1 1.93334 0.00165 0.00330 0.00586 0.00914 1.94248 A2 1.93689 0.00063 0.00093 0.00422 0.00513 1.94203 A3 1.93694 0.00061 0.00107 0.00404 0.00510 1.94204 A4 1.88572 -0.00114 -0.00219 -0.00480 -0.00702 1.87870 A5 1.88577 -0.00113 -0.00219 -0.00484 -0.00705 1.87872 A6 1.88317 -0.00076 -0.00122 -0.00521 -0.00644 1.87674 A7 1.95049 0.00304 0.00147 0.01114 0.01261 1.96311 A8 1.91518 -0.00108 -0.00380 0.00050 -0.00331 1.91187 A9 1.91455 -0.00098 -0.00382 0.00085 -0.00298 1.91157 A10 1.91143 -0.00080 -0.00086 -0.00082 -0.00168 1.90975 A11 1.91179 -0.00090 -0.00098 -0.00113 -0.00211 1.90969 A12 1.85809 0.00059 0.00829 -0.01167 -0.00339 1.85470 A13 1.99763 0.01193 0.02522 0.01690 0.04194 2.03957 A14 1.92057 -0.00363 -0.00915 0.00055 -0.00874 1.91184 A15 1.92025 -0.00364 -0.00945 0.00059 -0.00901 1.91124 A16 1.89552 -0.00354 -0.00937 -0.00015 -0.00967 1.88584 A17 1.89317 -0.00351 -0.00931 0.00014 -0.00933 1.88385 A18 1.82883 0.00150 0.01114 -0.02145 -0.01036 1.81847 A19 2.19070 0.01044 0.02052 0.01564 0.03617 2.22687 A20 2.01408 -0.00776 -0.02156 -0.01278 -0.03434 1.97973 A21 2.07840 -0.00268 0.00104 -0.00287 -0.00182 2.07658 A22 2.14736 0.01245 0.03861 0.01642 0.05505 2.20241 A23 2.05725 -0.00814 -0.02078 -0.01330 -0.03407 2.02319 A24 2.07822 -0.00431 -0.01809 -0.00288 -0.02095 2.05727 A25 2.04897 0.00842 0.02240 0.03105 0.05352 2.10248 A26 2.07998 -0.00930 -0.02302 -0.00724 -0.03018 2.04980 A27 2.15086 0.00105 0.00137 -0.02157 -0.02011 2.13075 A28 1.87402 -0.00430 -0.00909 0.02106 0.01166 1.88568 A29 2.01471 0.00747 0.02325 -0.01086 0.01238 2.02709 A30 1.88346 -0.00039 0.00183 -0.00241 -0.00070 1.88276 A31 1.96092 -0.00130 -0.01654 0.01558 -0.00124 1.95968 A32 1.84561 0.00239 0.02136 -0.02196 -0.00046 1.84516 A33 1.87650 -0.00413 -0.01935 -0.00376 -0.02324 1.85326 A34 1.92174 0.00375 0.02526 -0.00117 0.02409 1.94582 A35 1.93527 0.00194 -0.00509 0.01185 0.00666 1.94194 A36 1.93928 0.00253 0.00674 0.00675 0.01353 1.95281 A37 1.89034 -0.00286 -0.01103 -0.00452 -0.01568 1.87466 A38 1.89374 -0.00349 -0.01337 -0.00652 -0.01978 1.87396 A39 1.88201 -0.00225 -0.00426 -0.00714 -0.01146 1.87055 A40 1.95110 0.00520 0.01609 0.01474 0.03085 1.98195 A41 1.92933 0.00225 0.00815 -0.00793 0.00020 1.92953 A42 1.89589 -0.00233 -0.00249 -0.00056 -0.00276 1.89314 A43 1.92387 -0.00711 -0.03410 0.01562 -0.01866 1.90521 A44 1.87972 -0.00029 -0.00178 -0.01165 -0.01361 1.86612 A45 1.88170 0.00220 0.01425 -0.01157 0.00276 1.88445 A46 1.91687 0.00267 0.00297 0.00758 0.01053 1.92741 A47 1.93262 0.00019 -0.00262 0.00394 0.00131 1.93393 A48 1.95832 0.00098 0.01106 0.00194 0.01297 1.97130 A49 1.88283 -0.00141 -0.00171 -0.00552 -0.00724 1.87559 A50 1.88278 -0.00196 -0.00800 -0.00453 -0.01256 1.87022 A51 1.88813 -0.00066 -0.00244 -0.00409 -0.00654 1.88159 A52 1.93731 0.00067 -0.00082 0.00634 0.00556 1.94287 A53 1.94617 0.00239 0.01847 -0.01049 0.00798 1.95415 A54 1.92491 0.00050 -0.00624 0.00968 0.00343 1.92834 A55 1.88585 -0.00154 -0.00567 -0.00084 -0.00647 1.87938 A56 1.88072 -0.00081 -0.00130 -0.00500 -0.00628 1.87444 A57 1.88673 -0.00141 -0.00530 0.00012 -0.00524 1.88149 A58 1.91827 -0.00178 -0.01957 0.01507 -0.00474 1.91353 A59 2.02736 0.00342 0.01949 -0.00116 0.01840 2.04576 A60 1.90008 -0.00017 0.00243 -0.00037 0.00191 1.90199 A61 1.92426 -0.00044 -0.00314 0.00691 0.00356 1.92782 A62 1.85030 0.00115 0.01624 -0.02174 -0.00552 1.84478 A63 1.83352 -0.00232 -0.01421 -0.00210 -0.01630 1.81722 A64 1.94757 0.00186 0.00587 0.00466 0.01051 1.95807 A65 1.93019 -0.00013 0.00113 0.00179 0.00291 1.93309 A66 1.94651 0.00254 0.00214 0.00935 0.01145 1.95796 A67 1.87834 -0.00099 -0.00303 -0.00518 -0.00820 1.87014 A68 1.87484 -0.00235 -0.00425 -0.00733 -0.01163 1.86321 A69 1.88343 -0.00119 -0.00247 -0.00428 -0.00678 1.87666 A70 1.95140 -0.00042 -0.01104 0.01587 0.00460 1.95600 A71 1.99526 0.00585 0.02412 -0.00335 0.02098 2.01624 A72 1.84031 -0.00147 -0.00229 -0.00105 -0.00326 1.83705 A73 1.93282 -0.00442 -0.01707 0.00654 -0.01086 1.92196 A74 1.86584 0.00121 0.00977 -0.01852 -0.00875 1.85709 A75 1.86918 -0.00085 -0.00278 -0.00227 -0.00508 1.86410 A76 1.93168 0.00083 0.00408 0.00277 0.00684 1.93852 A77 1.94142 0.00032 0.00352 0.00288 0.00638 1.94780 A78 1.93546 0.00147 -0.00093 0.00703 0.00608 1.94153 A79 1.88658 -0.00071 -0.00356 -0.00375 -0.00732 1.87927 A80 1.87954 -0.00125 -0.00194 -0.00608 -0.00804 1.87150 A81 1.88704 -0.00080 -0.00155 -0.00351 -0.00509 1.88195 A82 1.91376 0.00129 -0.00151 0.00554 0.00401 1.91777 A83 1.94512 0.00056 0.00172 0.00378 0.00548 1.95060 A84 1.95021 0.00156 0.00627 0.00507 0.01131 1.96152 A85 1.88160 -0.00127 -0.00284 -0.00489 -0.00774 1.87387 A86 1.88048 -0.00146 -0.00293 -0.00557 -0.00852 1.87196 A87 1.89024 -0.00088 -0.00122 -0.00469 -0.00592 1.88431 D1 -3.14147 -0.00002 0.00000 -0.00022 -0.00021 3.14150 D2 -1.01763 0.00025 -0.00272 0.00653 0.00380 -1.01383 D3 1.01785 -0.00023 0.00289 -0.00681 -0.00391 1.01394 D4 -1.04684 0.00005 0.00006 0.00040 0.00046 -1.04637 D5 1.07701 0.00032 -0.00267 0.00715 0.00448 1.08149 D6 3.11249 -0.00016 0.00294 -0.00619 -0.00324 3.10925 D7 1.04698 -0.00009 -0.00015 -0.00068 -0.00083 1.04615 D8 -3.11236 0.00018 -0.00288 0.00607 0.00318 -3.10918 D9 -1.07688 -0.00030 0.00274 -0.00727 -0.00453 -1.08141 D10 3.13824 0.00000 -0.00021 0.00054 0.00033 3.13856 D11 -1.00493 0.00117 -0.00160 0.01300 0.01142 -0.99351 D12 1.00155 -0.00118 0.00139 -0.01227 -0.01090 0.99064 D13 1.01223 -0.00010 0.00421 -0.00694 -0.00273 1.00950 D14 -3.13094 0.00107 0.00283 0.00552 0.00836 -3.12257 D15 -1.12446 -0.00128 0.00581 -0.01975 -0.01396 -1.13842 D16 -1.01950 0.00016 -0.00474 0.00824 0.00350 -1.01599 D17 1.12052 0.00133 -0.00612 0.02070 0.01460 1.13512 D18 3.12700 -0.00102 -0.00314 -0.00457 -0.00773 3.11927 D19 -0.00431 0.00014 0.00219 -0.00069 0.00151 -0.00279 D20 -3.14158 -0.00009 -0.00257 0.00280 0.00021 -3.14138 D21 -2.15785 -0.00079 0.00382 -0.01317 -0.00935 -2.16721 D22 0.98805 -0.00102 -0.00095 -0.00968 -0.01066 0.97740 D23 2.14703 0.00105 0.00013 0.01197 0.01214 2.15917 D24 -0.99025 0.00082 -0.00463 0.01546 0.01083 -0.97942 D25 3.12063 -0.00018 -0.00029 0.00246 0.00218 3.12281 D26 0.00806 0.00013 0.00856 -0.00735 0.00124 0.00930 D27 -0.02543 0.00005 0.00469 -0.00117 0.00349 -0.02194 D28 -3.13799 0.00036 0.01353 -0.01097 0.00254 -3.13545 D29 0.08239 0.00126 0.04986 -0.03975 0.01092 0.09331 D30 -2.97388 -0.00098 -0.02478 -0.06696 -0.09256 -3.06644 D31 -3.08857 0.00089 0.04087 -0.02999 0.01171 -3.07686 D32 0.13835 -0.00135 -0.03377 -0.05720 -0.09178 0.04658 D33 1.38747 0.00018 -0.10107 0.07546 -0.02568 1.36179 D34 -2.69381 0.00043 -0.11378 0.10540 -0.00818 -2.70199 D35 -0.59482 -0.00029 -0.12215 0.09171 -0.03055 -0.62537 D36 -1.84321 0.00199 -0.02227 0.10477 0.08242 -1.76079 D37 0.35870 0.00225 -0.03499 0.13472 0.09992 0.45862 D38 2.45769 0.00153 -0.04335 0.12103 0.07755 2.53524 D39 0.92815 0.00032 0.06537 -0.08396 -0.01901 0.90914 D40 -1.27130 -0.00028 0.07151 -0.10564 -0.03479 -1.30608 D41 2.94769 0.00061 0.07526 -0.10189 -0.02715 2.92054 D42 -2.12286 -0.00239 -0.01310 -0.11560 -0.12806 -2.25092 D43 1.96088 -0.00299 -0.00697 -0.13728 -0.14384 1.81704 D44 -0.10331 -0.00210 -0.00321 -0.13353 -0.13621 -0.23952 D45 -0.90410 0.00247 -0.00475 0.05615 0.05125 -0.85285 D46 1.18766 0.00259 -0.00542 0.05735 0.05186 1.23952 D47 -3.00270 0.00272 -0.00975 0.06071 0.05092 -2.95178 D48 -3.13756 -0.00300 -0.01622 0.04293 0.02686 -3.11070 D49 -1.04580 -0.00288 -0.01689 0.04413 0.02747 -1.01832 D50 1.04703 -0.00275 -0.02122 0.04749 0.02653 1.07356 D51 1.10354 0.00120 0.00325 0.05255 0.05560 1.15914 D52 -3.08789 0.00132 0.00258 0.05375 0.05622 -3.03167 D53 -0.99506 0.00145 -0.00175 0.05711 0.05527 -0.93979 D54 -3.05820 -0.00027 -0.03845 0.04553 0.00710 -3.05110 D55 1.07484 0.00359 -0.01162 0.02066 0.00901 1.08385 D56 -0.98644 0.00101 -0.03243 0.03968 0.00721 -0.97922 D57 -0.90137 -0.00122 -0.04661 0.07877 0.03240 -0.86897 D58 -3.05151 0.00264 -0.01978 0.05390 0.03431 -3.01721 D59 1.17039 0.00007 -0.04059 0.07292 0.03251 1.20290 D60 1.12220 -0.00156 -0.04100 0.05841 0.01726 1.13946 D61 -1.02795 0.00230 -0.01417 0.03354 0.01917 -1.00878 D62 -3.08923 -0.00027 -0.03498 0.05256 0.01737 -3.07186 D63 -3.11250 -0.00022 -0.00145 0.03343 0.03194 -3.08056 D64 -1.03487 -0.00015 -0.00333 0.03385 0.03048 -1.00439 D65 1.07675 -0.00019 -0.00068 0.03273 0.03200 1.10875 D66 -0.95926 0.00121 -0.00474 0.04488 0.04022 -0.91904 D67 1.11836 0.00127 -0.00661 0.04531 0.03877 1.15714 D68 -3.05320 0.00123 -0.00396 0.04418 0.04029 -3.01291 D69 1.08935 -0.00023 -0.00687 0.03284 0.02595 1.11529 D70 -3.11621 -0.00016 -0.00875 0.03327 0.02450 -3.09171 D71 -1.00459 -0.00021 -0.00610 0.03214 0.02601 -0.97858 D72 -3.11649 0.00097 -0.00845 0.00868 0.00028 -3.11621 D73 -1.01282 0.00110 -0.00351 0.00484 0.00134 -1.01147 D74 1.08358 0.00122 -0.00234 0.00459 0.00232 1.08590 D75 1.00083 -0.00224 -0.01059 -0.01556 -0.02603 0.97480 D76 3.10451 -0.00212 -0.00565 -0.01941 -0.02497 3.07953 D77 -1.08228 -0.00199 -0.00448 -0.01965 -0.02400 -1.10628 D78 -1.04656 0.00075 0.00235 -0.00348 -0.00128 -1.04784 D79 1.05712 0.00088 0.00728 -0.00733 -0.00022 1.05690 D80 -3.12967 0.00100 0.00846 -0.00757 0.00076 -3.12891 D81 0.98576 -0.00092 -0.00746 0.00777 0.00046 0.98622 D82 3.07604 -0.00104 -0.00663 0.00551 -0.00098 3.07505 D83 -1.11115 -0.00094 -0.00757 0.00751 0.00007 -1.11108 D84 -3.04067 0.00186 0.00069 0.02322 0.02383 -3.01684 D85 -0.95039 0.00174 0.00153 0.02096 0.02239 -0.92801 D86 1.14561 0.00184 0.00059 0.02296 0.02344 1.16905 D87 -1.06501 -0.00045 -0.00894 0.01262 0.00365 -1.06135 D88 1.02527 -0.00057 -0.00810 0.01036 0.00222 1.02749 D89 3.12127 -0.00047 -0.00905 0.01236 0.00327 3.12454 D90 -1.10841 0.00031 0.00590 -0.04530 -0.03948 -1.14789 D91 1.10519 -0.00126 -0.00745 -0.02535 -0.03262 1.07257 D92 -3.12974 -0.00007 0.00112 -0.03064 -0.02949 3.12395 D93 2.97835 0.00038 0.02004 -0.07114 -0.05129 2.92706 D94 -1.09124 -0.00119 0.00670 -0.05120 -0.04443 -1.13567 D95 0.95701 -0.00000 0.01526 -0.05649 -0.04130 0.91571 D96 0.99195 0.00046 0.01003 -0.04799 -0.03806 0.95389 D97 -3.07763 -0.00111 -0.00331 -0.02805 -0.03120 -3.10884 D98 -1.02938 0.00008 0.00525 -0.03333 -0.02808 -1.05746 D99 -3.02900 0.00192 -0.00401 0.04060 0.03643 -2.99256 D100 -0.93139 0.00179 -0.00340 0.03963 0.03606 -0.89533 D101 1.16934 0.00199 -0.00363 0.04185 0.03806 1.20740 D102 1.00718 -0.00200 -0.01381 0.02695 0.01335 1.02052 D103 3.10479 -0.00213 -0.01320 0.02598 0.01297 3.11776 D104 -1.07767 -0.00193 -0.01344 0.02820 0.01497 -1.06270 D105 -1.02328 0.00065 -0.00696 0.03682 0.02983 -0.99346 D106 1.07433 0.00052 -0.00635 0.03585 0.02945 1.10378 D107 -3.10813 0.00072 -0.00658 0.03808 0.03145 -3.07668 D108 3.02627 0.00022 0.02458 -0.04197 -0.01747 3.00880 D109 -1.17498 -0.00017 0.02114 -0.04208 -0.02103 -1.19601 D110 0.94251 0.00020 0.02527 -0.04188 -0.01670 0.92581 D111 -1.03376 0.00065 0.01406 -0.01735 -0.00319 -1.03695 D112 1.04818 0.00027 0.01062 -0.01746 -0.00675 1.04143 D113 -3.11752 0.00064 0.01475 -0.01725 -0.00242 -3.11993 D114 0.99464 -0.00073 0.01525 -0.03728 -0.02203 0.97261 D115 3.07657 -0.00111 0.01181 -0.03739 -0.02559 3.05098 D116 -1.08912 -0.00075 0.01594 -0.03719 -0.02126 -1.11038 Item Value Threshold Converged? Maximum Force 0.018302 0.000450 NO RMS Force 0.003360 0.000300 NO Maximum Displacement 0.446206 0.001800 NO RMS Displacement 0.124940 0.001200 NO Predicted change in Energy=-4.997858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.250107 -0.642359 -0.121418 2 6 0 -0.425016 0.190969 -1.217109 3 6 0 -1.650927 -0.508496 -1.813461 4 6 0 -2.392790 0.226349 -2.897668 5 6 0 -2.108742 1.438422 -3.410963 6 5 0 -2.890718 2.163129 -4.557189 7 6 0 -4.236274 1.525881 -5.152285 8 6 0 -5.391488 1.818188 -4.151661 9 1 0 -5.109690 1.556710 -3.126058 10 1 0 -5.662766 2.881102 -4.156661 11 1 0 -6.296534 1.252321 -4.396397 12 6 0 -4.600030 1.930706 -6.605370 13 6 0 -5.964472 1.387746 -7.072790 14 1 0 -6.141849 1.650591 -8.122793 15 1 0 -5.995038 0.292386 -6.997510 16 1 0 -6.803237 1.786478 -6.494118 17 6 0 -3.510974 1.466119 -7.583103 18 1 0 -3.743039 1.768427 -8.611339 19 1 0 -2.526241 1.879930 -7.327978 20 1 0 -3.427708 0.371190 -7.573646 21 1 0 -4.657228 3.027922 -6.657456 22 1 0 -4.117344 0.430000 -5.159277 23 6 0 -2.307102 3.560287 -5.080356 24 6 0 -0.809020 3.394894 -5.447127 25 1 0 -0.649445 2.604652 -6.190022 26 1 0 -0.407167 4.324989 -5.872066 27 1 0 -0.196079 3.138247 -4.576597 28 6 0 -2.509648 4.806261 -4.163538 29 6 0 -3.992861 5.185092 -4.023120 30 1 0 -4.107358 6.144521 -3.503817 31 1 0 -4.480796 5.275538 -5.001137 32 1 0 -4.541697 4.433678 -3.442188 33 6 0 -1.851448 4.722040 -2.776005 34 1 0 -1.933896 5.688847 -2.264804 35 1 0 -2.339212 3.971287 -2.138538 36 1 0 -0.785660 4.474956 -2.834051 37 1 0 -2.024613 5.640033 -4.696135 38 1 0 -2.815624 3.831925 -6.019190 39 1 0 -1.231995 1.939873 -2.994501 40 1 0 -3.255699 -0.322166 -3.282040 41 1 0 -1.356868 -1.494367 -2.208735 42 1 0 -2.368253 -0.742534 -1.009983 43 1 0 -0.723766 1.164068 -0.806675 44 1 0 0.298309 0.402805 -2.014991 45 1 0 1.123312 -0.124780 0.291029 46 1 0 -0.439540 -0.843193 0.707580 47 1 0 0.590148 -1.610070 -0.510110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533221 0.000000 3 C 2.548502 1.532236 0.000000 4 C 3.930283 2.587985 1.505278 0.000000 5 C 4.551366 3.033821 2.559707 1.346579 0.000000 6 B 6.116504 4.596220 4.025259 2.598665 1.565414 7 C 7.080855 5.638554 4.687265 3.189125 2.750681 8 C 7.356953 5.993770 4.987227 3.619204 3.386633 9 H 6.526193 5.239800 4.236866 3.033738 3.016762 10 H 7.978724 6.581171 5.751071 4.396080 3.907490 11 H 8.045108 6.760847 5.599437 4.305580 4.306195 12 C 8.496242 7.034969 6.132643 4.639375 4.080821 13 C 9.542741 8.149040 7.061370 5.615817 5.317725 14 H 10.494605 9.083014 8.039758 6.586793 6.205829 15 H 9.335750 8.027980 6.810806 5.457954 5.411101 16 H 9.811230 8.430551 7.329513 5.900890 5.627191 17 C 8.617898 7.188535 6.375551 4.973999 4.401565 18 H 9.686892 8.256651 7.468096 6.070191 5.461112 19 H 8.124320 6.679107 6.072945 4.730728 3.963867 20 H 8.371936 7.032368 6.091841 4.791326 4.495173 21 H 8.959503 7.453677 6.708829 5.206966 4.422783 22 H 6.753119 5.406580 4.261276 2.851392 2.847455 23 C 6.985172 5.460699 5.259103 3.985801 2.707126 24 C 6.766413 5.320305 5.398962 4.364372 3.108540 25 H 6.941199 5.532278 5.463419 4.419862 3.348554 26 H 7.627353 6.225678 6.432868 5.439539 4.157481 27 H 5.860093 4.474932 4.801067 4.015407 2.811830 28 C 7.324101 5.859015 5.874258 4.753070 3.474109 29 C 8.196661 6.748665 6.540963 5.330666 4.238180 30 H 8.745849 7.364337 7.290679 6.191277 5.113751 31 H 9.011915 7.524696 7.185018 5.854797 4.783173 32 H 7.730140 6.316535 5.952679 4.755620 3.858990 33 C 6.343512 4.999547 5.322143 4.529800 3.354328 34 H 7.031938 5.796641 6.220197 5.518150 4.405719 35 H 5.662074 4.336356 4.543993 3.821480 2.843868 36 H 5.883716 4.593159 5.159951 4.542860 3.362129 37 H 8.097582 6.659927 6.801019 5.716468 4.394573 38 H 8.012593 6.483174 6.154993 4.787783 3.609901 39 H 4.137531 2.620879 2.750432 2.071952 1.092510 40 H 4.731040 3.541189 2.183286 1.092348 2.105185 41 H 2.768606 2.166109 1.102114 2.123353 3.257594 42 H 2.766838 2.165756 1.102228 2.121955 3.254016 43 H 2.163605 1.097556 2.161184 2.834997 2.962388 44 H 2.163402 1.097583 2.161158 2.837651 2.969029 45 H 1.095668 2.184376 3.503216 4.759627 5.156987 46 H 1.096898 2.184978 2.816936 4.237561 4.995438 47 H 1.096892 2.184982 2.816843 4.239196 4.999225 6 7 8 9 10 6 B 0.000000 7 C 1.603354 0.000000 8 C 2.556812 1.556025 0.000000 9 H 2.709191 2.206672 1.095281 0.000000 10 H 2.891394 2.205170 1.096997 1.766932 0.000000 11 H 3.529165 2.211532 1.095084 1.764939 1.764104 12 C 2.677837 1.551663 2.580650 3.536274 2.833521 13 C 4.046904 2.587294 3.007754 4.041768 3.290129 14 H 4.852430 3.531386 4.044876 5.103089 4.180177 15 H 4.369399 2.831892 3.284996 4.167792 3.857756 16 H 4.381936 2.908217 2.735168 3.776866 2.821805 17 C 3.166496 2.537422 3.928751 4.735963 4.286362 18 H 4.161535 3.502450 4.754849 5.656930 4.976701 19 H 2.808971 2.789839 4.278136 4.943158 4.571367 20 H 3.549424 2.801799 4.202406 4.900567 4.792800 21 H 2.877420 2.167687 2.877778 3.852266 2.699378 22 H 2.207002 1.102338 2.136773 2.527489 3.066182 23 C 1.601987 2.804583 3.662079 3.960820 3.546123 24 C 2.577344 3.914870 5.016298 5.221306 5.048578 25 H 2.807916 3.886642 5.221151 5.511792 5.417045 26 H 3.545499 4.797411 5.838433 6.108817 5.713909 27 H 2.865713 4.387974 5.377305 5.361800 5.488820 28 C 2.699319 3.836633 4.151352 4.289075 3.694380 29 C 3.260707 3.837198 3.648112 3.900921 2.848647 30 H 4.294332 4.905701 4.559150 4.711198 3.673609 31 H 3.523141 3.760660 3.674811 4.212019 2.800628 32 H 3.020655 3.387182 2.840121 2.949491 2.043957 33 C 3.286446 4.642148 4.780865 4.556095 4.452125 34 H 4.312914 5.564960 5.522425 5.282233 5.036569 35 H 3.069767 4.319899 4.243217 3.805382 4.038235 36 H 3.570017 5.096861 5.477971 5.224813 5.298664 37 H 3.585848 4.693162 5.122382 5.353164 4.597706 38 H 2.219902 2.843872 3.765352 4.336998 3.532605 39 H 2.289803 3.721977 4.319168 3.898800 4.676352 40 H 2.817074 2.806175 3.146260 2.644199 4.101202 41 H 4.609253 5.106600 5.570112 4.922827 6.440489 42 H 4.615032 5.078767 5.056421 4.156895 5.821180 43 H 4.445240 5.599370 5.779657 4.976950 6.210019 44 H 4.442005 5.627287 6.240389 5.640250 6.801700 45 H 6.697177 7.815339 8.121283 7.304397 8.652637 46 H 6.539422 7.373312 7.430812 6.501278 8.050671 47 H 6.536995 7.394479 7.797039 7.025655 8.518620 11 12 13 14 15 11 H 0.000000 12 C 2.866687 0.000000 13 C 2.700312 1.541101 0.000000 14 H 3.750810 2.181340 1.096839 0.000000 15 H 2.788936 2.187216 1.098369 1.769897 0.000000 16 H 2.223175 2.210724 1.094246 1.763088 1.771694 17 C 4.237942 1.535528 2.507233 2.691988 2.809118 18 H 4.955041 2.187390 2.728885 2.450888 3.139210 19 H 4.816967 2.196666 3.482643 3.709036 3.829107 20 H 4.370522 2.178069 2.778384 3.050409 2.632361 21 H 3.309452 1.099940 2.138123 2.499670 3.064071 22 H 2.450931 2.139227 2.826781 3.790896 2.631307 23 C 4.659407 3.199800 4.697455 5.254393 5.287299 24 C 5.983933 4.225769 5.766291 6.216176 6.238912 25 H 6.077459 4.029124 5.523555 5.900198 5.879964 26 H 6.804670 4.883690 6.399436 6.716007 6.982322 27 H 6.387859 4.996885 6.524538 7.081018 6.898382 28 C 5.198578 4.312894 5.664433 6.231118 6.368234 29 C 4.573066 4.198535 5.254291 5.823930 6.065829 30 H 5.433490 5.255339 6.230036 6.757921 7.072249 31 H 4.455209 3.711560 4.648437 5.063997 5.577655 32 H 3.756461 4.034104 4.948057 5.675749 5.648258 33 C 5.867147 5.478164 6.818860 7.511956 7.390012 34 H 6.577162 6.330277 7.606691 8.266221 8.247010 35 H 5.305761 5.406279 6.645603 7.460361 7.106968 36 H 6.572369 5.936790 7.370066 8.039688 7.871843 37 H 6.131164 4.902760 6.265216 6.679017 7.046838 38 H 4.626505 2.672516 4.123025 4.499682 4.857378 39 H 5.299773 4.937825 6.271653 7.105612 6.436216 40 H 3.601038 4.234050 4.962966 5.971140 4.656862 41 H 6.060565 6.448227 7.293533 8.231822 6.901991 42 H 5.556855 6.590554 7.364002 8.399949 7.076377 43 H 6.629451 7.016981 8.171856 9.116902 8.177565 44 H 7.062911 6.884750 8.110109 8.963138 8.027696 45 H 8.883832 9.194672 10.332002 11.257305 10.196457 46 H 8.046498 8.859088 9.799802 10.803276 9.566688 47 H 8.409690 8.753698 9.747754 10.672611 9.437710 16 17 18 19 20 16 H 0.000000 17 C 3.482459 0.000000 18 H 3.721258 1.096591 0.000000 19 H 4.358526 1.098192 1.772017 0.000000 20 H 3.816100 1.098131 1.768760 1.774624 0.000000 21 H 2.484596 2.147080 2.497944 2.511691 3.067466 22 H 3.291786 2.704841 3.721320 3.055679 2.511620 23 C 5.035906 3.478303 4.211949 2.814859 4.200308 24 C 6.293952 3.947546 4.611518 2.963371 4.530165 25 H 6.215388 3.380130 4.016513 2.311392 3.823809 26 H 6.909465 4.553505 5.016739 3.548024 5.258476 27 H 7.011327 4.777407 5.544049 3.818785 5.204069 28 C 5.743309 4.883915 5.525633 4.310148 5.669349 29 C 5.055158 5.170731 5.726060 4.898689 6.008268 30 H 5.933145 6.235679 6.735704 5.942296 7.096251 31 H 4.449299 4.703061 5.087010 4.556822 5.637324 32 H 4.629958 5.197690 5.870395 5.067846 5.900316 33 C 6.852891 6.038480 6.808309 5.408641 6.665722 34 H 7.538307 6.971579 7.676014 6.363525 7.661119 35 H 6.608479 6.106733 6.980005 5.598129 6.609532 36 H 7.538915 6.247714 7.031959 5.473497 6.803313 37 H 6.396709 5.288234 5.768114 4.616991 6.165180 38 H 4.506714 2.919996 3.440546 2.367901 3.842872 39 H 6.581002 5.145236 6.154965 4.523018 5.315119 40 H 5.229613 4.665005 5.745389 4.663791 4.350656 41 H 7.667554 6.502960 7.571854 6.241792 6.045738 42 H 7.492712 7.027793 8.122535 6.842466 6.741254 43 H 8.348315 7.333467 8.390115 6.803585 7.330201 44 H 8.509353 6.829725 7.855522 6.195790 6.691998 45 H 10.607607 9.274132 10.320744 8.682590 9.100048 46 H 9.963748 9.137946 10.226237 8.737272 8.887214 47 H 10.099853 8.735523 9.788802 8.268936 8.364334 21 22 23 24 25 21 H 0.000000 22 H 3.047165 0.000000 23 C 2.879887 3.616891 0.000000 24 C 4.050712 4.451793 1.551169 0.000000 25 H 4.057090 4.221123 2.211883 1.096285 0.000000 26 H 4.512454 5.426272 2.195752 1.098698 1.766169 27 H 4.923820 4.801087 2.210953 1.095166 1.758808 28 C 3.740884 4.767373 1.560138 2.555718 3.523362 29 C 3.469076 4.890526 2.568953 3.920388 4.746848 30 H 4.467772 5.949487 3.522025 4.713378 5.630589 31 H 2.797552 4.861722 2.770073 4.149417 4.819371 32 H 3.511046 4.376975 2.905137 4.362537 5.103485 33 C 5.080167 5.407022 2.620558 3.159567 4.193287 34 H 5.813127 6.387558 3.549279 4.081022 5.154552 35 H 5.165632 4.982703 2.970563 3.690593 4.597557 36 H 5.630397 5.733103 2.863091 2.827587 3.844364 37 H 4.195303 5.633691 2.133722 2.661260 3.651893 38 H 2.108390 3.742596 1.101722 2.131833 2.495539 39 H 5.131599 3.910398 2.851734 2.882944 3.315516 40 H 4.957903 2.198227 4.382604 4.948775 4.880081 41 H 7.150846 4.475390 5.890559 5.890008 5.757869 42 H 7.165870 4.653042 5.923339 6.264005 6.402403 43 H 7.292305 5.567797 5.149094 5.149529 5.573261 44 H 7.280183 5.420817 5.114130 4.685972 4.814276 45 H 9.572649 7.581431 7.362013 7.003460 7.252344 46 H 9.328354 7.040403 7.508570 7.481866 7.714183 47 H 9.318572 6.923663 7.484236 7.168086 7.180659 26 27 28 29 30 26 H 0.000000 27 H 1.769507 0.000000 28 C 2.751566 2.881925 0.000000 29 C 4.124994 4.348731 1.537254 0.000000 30 H 4.755072 5.048430 2.186058 1.096946 0.000000 31 H 4.272764 4.806979 2.192537 1.096712 1.771032 32 H 4.796922 4.674337 2.188238 1.096963 1.766191 33 C 3.439359 2.913894 1.538041 2.520984 2.764470 34 H 4.147691 3.856158 2.171552 2.754048 2.542976 35 H 4.218664 3.351284 2.197010 2.785593 3.116612 36 H 3.065172 2.273954 2.202143 3.493467 3.777527 37 H 2.393383 3.101090 1.101860 2.129300 2.452337 38 H 2.462808 3.069899 2.118111 2.683513 3.652914 39 H 3.827466 2.238805 3.348914 4.383136 5.119197 40 H 6.034767 4.797042 5.256843 5.605577 6.526297 41 H 6.941674 5.330602 6.696870 7.406458 8.221621 42 H 7.291467 5.700836 6.383888 6.845078 7.528295 43 H 5.979117 4.288140 5.265308 6.099273 6.597589 44 H 5.546012 3.780064 5.647239 6.731789 7.388762 45 H 7.754131 6.006822 7.573423 8.542941 9.003605 46 H 8.366773 6.620700 7.741413 8.446646 8.945217 47 H 8.060405 6.300871 8.007844 8.917367 9.547906 31 32 33 34 35 31 H 0.000000 32 H 1.772783 0.000000 33 C 3.488702 2.786466 0.000000 34 H 3.760989 3.124469 1.096740 0.000000 35 H 3.805512 2.600817 1.099049 1.769248 0.000000 36 H 4.357892 3.805174 1.095593 1.765225 1.775090 37 H 2.501743 3.059965 2.135321 2.433512 3.070014 38 H 2.427601 3.159490 3.498598 4.280306 3.912269 39 H 5.070301 4.168167 2.858656 3.883289 2.466829 40 H 5.982511 4.929249 5.260419 6.238126 4.536660 41 H 7.961661 6.841510 6.261799 7.206572 5.553675 42 H 7.523917 6.118223 5.766064 6.567032 4.847122 43 H 6.972300 5.675638 4.220082 4.905526 3.502000 44 H 7.449861 6.458366 4.884300 5.743465 4.439127 45 H 9.411508 8.173663 6.461235 7.048196 5.888092 46 H 9.293011 7.867251 6.715703 7.330465 5.906637 47 H 9.658953 8.453390 7.154808 7.919844 6.510335 36 37 38 39 40 36 H 0.000000 37 H 2.521857 0.000000 38 H 3.831364 2.376011 0.000000 39 H 2.579071 4.149094 3.903394 0.000000 40 H 5.414256 6.250044 4.994209 3.048751 0.000000 41 H 6.029106 7.585032 6.709465 3.525199 2.476207 42 H 5.749263 7.378547 6.798380 3.524869 2.475180 43 H 3.882791 6.070779 6.218009 2.376290 3.840184 44 H 4.292816 6.325587 6.122830 2.379884 3.842131 45 H 5.879445 8.247078 8.425532 4.539270 5.655221 46 H 6.398880 8.587480 8.529475 4.698814 4.911140 47 H 6.657408 8.770619 8.459583 4.700478 4.912518 41 42 43 44 45 41 H 0.000000 42 H 1.739299 0.000000 43 H 3.071460 2.526025 0.000000 44 H 2.525155 3.071220 1.756185 0.000000 45 H 3.778344 3.776941 2.505550 2.505335 0.000000 46 H 3.125766 2.584587 2.530385 3.083719 1.769785 47 H 2.586423 3.123240 3.083855 2.530118 1.769795 46 47 46 H 0.000000 47 H 1.769500 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.645814 -0.709172 -0.074404 2 6 0 4.151639 -0.375022 -0.155343 3 6 0 3.264811 -1.548883 0.272832 4 6 0 1.776590 -1.326152 0.234730 5 6 0 1.122550 -0.207385 -0.131149 6 5 0 -0.430715 -0.019192 -0.180860 7 6 0 -1.407044 -1.176383 0.346809 8 6 0 -1.429107 -1.116538 1.901526 9 1 0 -0.416164 -1.071206 2.315691 10 1 0 -1.969389 -0.230845 2.257960 11 1 0 -1.921396 -1.992530 2.336839 12 6 0 -2.834359 -1.196821 -0.261476 13 6 0 -3.760902 -2.249948 0.376829 14 1 0 -4.732991 -2.262853 -0.131041 15 1 0 -3.328651 -3.255674 0.286897 16 1 0 -3.953358 -2.062047 1.437503 17 6 0 -2.771032 -1.433768 -1.777290 18 1 0 -3.772320 -1.424973 -2.224344 19 1 0 -2.171046 -0.668718 -2.287916 20 1 0 -2.322878 -2.412386 -1.994904 21 1 0 -3.300040 -0.215082 -0.090605 22 1 0 -0.950428 -2.146737 0.091732 23 6 0 -0.988233 1.370655 -0.749949 24 6 0 -0.347948 1.662309 -2.132374 25 1 0 -0.522472 0.851159 -2.848905 26 1 0 -0.768211 2.577897 -2.570796 27 1 0 0.736905 1.796541 -2.065560 28 6 0 -0.873411 2.619225 0.178447 29 6 0 -1.749432 2.487385 1.434773 30 1 0 -1.775504 3.428413 1.997868 31 1 0 -2.782912 2.222835 1.180393 32 1 0 -1.361650 1.715086 2.110426 33 6 0 0.557587 3.023541 0.571313 34 1 0 0.541097 3.980819 1.106277 35 1 0 1.021686 2.283193 1.237950 36 1 0 1.209726 3.149369 -0.300011 37 1 0 -1.291350 3.454553 -0.406060 38 1 0 -2.069608 1.273271 -0.936863 39 1 0 1.748933 0.631390 -0.443687 40 1 0 1.198740 -2.197619 0.550737 41 1 0 3.494268 -2.429938 -0.348253 42 1 0 3.535293 -1.860855 1.294800 43 1 0 3.935321 0.495470 0.477175 44 1 0 3.896694 -0.080419 -1.181453 45 1 0 6.261412 0.142510 -0.384511 46 1 0 5.938973 -0.976366 0.948265 47 1 0 5.899761 -1.556561 -0.722952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5643906 0.2842380 0.2323256 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1152.5269021811 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.73D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998824 0.033841 0.020578 -0.027974 Ang= 5.56 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999927 0.009743 0.007101 0.000536 Ang= 1.38 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) = -615.122794647 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0102 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 -0.000188563 0.000252905 -0.000314536 2 6 0.000082855 -0.000777153 0.000546491 3 6 0.000230400 0.000445339 0.000382325 4 6 -0.001558104 -0.001882194 0.000304853 5 6 0.001403132 0.001478953 -0.001752906 6 5 -0.001245140 0.001692888 0.002479506 7 6 -0.001566352 -0.002148846 0.001011516 8 6 0.000081009 0.001586751 -0.000003149 9 1 0.000179214 0.000098801 0.000017838 10 1 -0.000614999 -0.001698167 -0.000252187 11 1 0.000293205 -0.000722638 -0.000269488 12 6 -0.002224011 -0.000309663 -0.000467527 13 6 0.001253598 -0.000509555 -0.000202897 14 1 0.000112821 -0.000200164 -0.000153338 15 1 -0.000333609 -0.000231960 -0.000020841 16 1 0.000392020 0.000328967 0.000560082 17 6 0.001502865 0.000402206 -0.000354973 18 1 0.000248946 0.000233596 -0.000106429 19 1 -0.001542978 -0.001304650 -0.000834903 20 1 0.000422915 -0.000037507 0.000062004 21 1 0.000017469 0.000015113 0.000361101 22 1 -0.000135052 -0.000870373 -0.000016266 23 6 0.002466565 -0.000037396 -0.004474844 24 6 0.000427687 0.001430628 0.000841297 25 1 -0.000575734 -0.000288912 -0.000231357 26 1 0.000062934 0.000053724 0.000084888 27 1 0.000404871 0.000205277 -0.000594845 28 6 -0.000274448 0.002185432 0.000716253 29 6 0.000149628 -0.000419377 0.001442516 30 1 0.000466300 0.000144687 -0.000056308 31 1 0.000150307 -0.000177659 0.000026012 32 1 0.000463516 0.001532651 -0.000002290 33 6 -0.001416692 -0.000359837 0.000983416 34 1 -0.000012486 0.000076138 0.000305478 35 1 0.000874730 0.000990898 -0.001274325 36 1 -0.000304532 -0.000049724 -0.000101190 37 1 0.000868765 0.000091047 0.000344754 38 1 0.000445031 -0.000624835 0.001929645 39 1 -0.001144583 -0.000768257 -0.000117010 40 1 0.000179785 0.000209202 -0.000722092 41 1 0.000184051 -0.000188063 -0.000260030 42 1 -0.000146695 0.000008592 0.000337762 43 1 -0.000061693 0.000107961 0.000051712 44 1 0.000060422 0.000036862 -0.000131944 45 1 -0.000020866 0.000078634 -0.000070842 46 1 -0.000066710 -0.000010544 0.000042093 47 1 0.000008208 -0.000069781 -0.000045023 ------------------------------------------------------------------- Cartesian Forces: Max 0.004474844 RMS 0.000890615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009233354 RMS 0.001235309 Search for a local minimum. Step number 6 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 DE= -3.72D-03 DEPred=-5.00D-03 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 7.1352D-01 2.2475D+00 Trust test= 7.45D-01 RLast= 7.49D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00264 0.00365 0.00447 0.00763 0.01071 Eigenvalues --- 0.01539 0.01862 0.02457 0.03092 0.03325 Eigenvalues --- 0.03409 0.03432 0.03448 0.03926 0.04553 Eigenvalues --- 0.04615 0.04710 0.04822 0.04979 0.05000 Eigenvalues --- 0.05078 0.05107 0.05225 0.05237 0.05279 Eigenvalues --- 0.05312 0.05321 0.05356 0.05371 0.05381 Eigenvalues --- 0.05386 0.05390 0.05424 0.05482 0.05504 Eigenvalues --- 0.05527 0.05726 0.05996 0.08255 0.09978 Eigenvalues --- 0.12163 0.13276 0.14178 0.15173 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16030 0.16074 0.16100 Eigenvalues --- 0.16431 0.17140 0.17206 0.17664 0.18034 Eigenvalues --- 0.18851 0.19535 0.20900 0.21688 0.21890 Eigenvalues --- 0.22155 0.22717 0.25721 0.25990 0.27204 Eigenvalues --- 0.27242 0.28029 0.28278 0.28346 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28530 Eigenvalues --- 0.29419 0.30901 0.33357 0.34518 0.34744 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34897 0.35133 0.35664 0.61501 0.69409 RFO step: Lambda=-3.46890946D-03 EMin= 1.95224226D-03 Quartic linear search produced a step of -0.09220. Iteration 1 RMS(Cart)= 0.15510211 RMS(Int)= 0.00453216 Iteration 2 RMS(Cart)= 0.00906603 RMS(Int)= 0.00037798 Iteration 3 RMS(Cart)= 0.00002475 RMS(Int)= 0.00037768 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89737 -0.00053 0.00077 -0.00521 -0.00444 2.89293 R2 2.07051 -0.00001 0.00002 0.00142 0.00145 2.07196 R3 2.07284 0.00007 -0.00002 0.00180 0.00178 2.07461 R4 2.07283 0.00008 -0.00002 0.00178 0.00176 2.07459 R5 2.89551 -0.00029 0.00071 -0.00420 -0.00350 2.89201 R6 2.07408 0.00013 -0.00013 0.00237 0.00224 2.07632 R7 2.07413 0.00014 -0.00014 0.00243 0.00228 2.07642 R8 2.84456 0.00048 0.00161 -0.00616 -0.00455 2.84002 R9 2.08269 0.00031 -0.00020 0.00448 0.00428 2.08698 R10 2.08291 0.00034 -0.00022 0.00475 0.00453 2.08743 R11 2.54467 0.00192 0.00103 0.01073 0.01176 2.55642 R12 2.06424 0.00001 -0.00068 -0.00024 -0.00092 2.06331 R13 2.95820 -0.00130 0.00163 0.00262 0.00425 2.96245 R14 2.06455 -0.00132 -0.00078 -0.00340 -0.00418 2.06036 R15 3.02990 0.00399 0.00453 0.01067 0.01520 3.04510 R16 3.02732 0.00569 0.00245 0.01938 0.02183 3.04915 R17 2.94046 -0.00042 0.00151 0.00066 0.00217 2.94263 R18 2.93222 0.00070 0.00336 -0.00635 -0.00299 2.92923 R19 2.08312 0.00085 0.00009 0.00300 0.00309 2.08621 R20 2.06978 0.00004 -0.00087 0.00313 0.00225 2.07203 R21 2.07302 -0.00149 -0.00000 -0.00207 -0.00207 2.07095 R22 2.06941 0.00019 -0.00033 0.00299 0.00265 2.07206 R23 2.91226 -0.00110 0.00132 -0.00911 -0.00779 2.90446 R24 2.90173 0.00145 0.00157 -0.00224 -0.00067 2.90105 R25 2.07858 -0.00000 -0.00029 0.00432 0.00403 2.08261 R26 2.07273 0.00008 -0.00002 0.00238 0.00236 2.07508 R27 2.07562 0.00024 -0.00009 0.00289 0.00280 2.07842 R28 2.06783 0.00012 -0.00026 0.00158 0.00133 2.06915 R29 2.07226 0.00011 0.00005 0.00190 0.00196 2.07421 R30 2.07528 -0.00207 -0.00122 -0.00153 -0.00275 2.07253 R31 2.07517 0.00007 -0.00006 0.00256 0.00250 2.07767 R32 2.93128 0.00013 0.00068 0.00189 0.00257 2.93386 R33 2.94823 0.00448 0.00259 0.01536 0.01794 2.96618 R34 2.08195 -0.00200 -0.00127 0.00246 0.00119 2.08314 R35 2.07168 0.00028 -0.00003 0.00208 0.00205 2.07372 R36 2.07624 0.00004 0.00003 0.00192 0.00195 2.07818 R37 2.06956 -0.00029 -0.00020 0.00068 0.00048 2.07005 R38 2.90499 -0.00079 0.00088 -0.00707 -0.00619 2.89880 R39 2.90648 -0.00048 0.00046 -0.00222 -0.00177 2.90471 R40 2.08221 0.00028 -0.00007 0.00413 0.00407 2.08628 R41 2.07293 0.00005 0.00001 0.00179 0.00180 2.07473 R42 2.07249 -0.00010 0.00006 0.00090 0.00097 2.07345 R43 2.07296 -0.00128 -0.00005 -0.00123 -0.00128 2.07168 R44 2.07254 0.00021 0.00004 0.00211 0.00216 2.07470 R45 2.07690 -0.00180 -0.00101 -0.00054 -0.00156 2.07534 R46 2.07037 -0.00028 0.00004 -0.00057 -0.00052 2.06985 A1 1.94248 -0.00015 -0.00024 0.00498 0.00473 1.94722 A2 1.94203 0.00000 -0.00030 0.00446 0.00415 1.94618 A3 1.94204 0.00000 -0.00027 0.00416 0.00388 1.94592 A4 1.87870 0.00007 0.00024 -0.00458 -0.00435 1.87436 A5 1.87872 0.00007 0.00025 -0.00462 -0.00439 1.87434 A6 1.87674 0.00001 0.00037 -0.00527 -0.00490 1.87183 A7 1.96311 0.00005 -0.00089 0.01216 0.01124 1.97435 A8 1.91187 -0.00000 -0.00039 0.00103 0.00062 1.91249 A9 1.91157 0.00001 -0.00043 0.00160 0.00115 1.91272 A10 1.90975 -0.00003 -0.00000 -0.00106 -0.00110 1.90865 A11 1.90969 -0.00004 0.00001 -0.00158 -0.00159 1.90810 A12 1.85470 0.00001 0.00184 -0.01363 -0.01180 1.84290 A13 2.03957 0.00054 0.00077 0.02059 0.02127 2.06084 A14 1.91184 -0.00016 -0.00088 -0.00105 -0.00199 1.90985 A15 1.91124 -0.00026 -0.00091 -0.00062 -0.00162 1.90962 A16 1.88584 -0.00025 -0.00083 -0.00212 -0.00301 1.88283 A17 1.88385 -0.00006 -0.00085 0.00008 -0.00085 1.88299 A18 1.81847 0.00016 0.00301 -0.02183 -0.01886 1.79961 A19 2.22687 0.00084 0.00044 0.02226 0.02270 2.24957 A20 1.97973 0.00018 -0.00080 -0.01055 -0.01136 1.96838 A21 2.07658 -0.00101 0.00036 -0.01170 -0.01134 2.06523 A22 2.20241 -0.00330 0.00203 -0.00594 -0.00397 2.19843 A23 2.02319 0.00128 -0.00068 -0.00615 -0.00691 2.01628 A24 2.05727 0.00203 -0.00140 0.01266 0.01120 2.06846 A25 2.10248 -0.00923 -0.00081 -0.02627 -0.02956 2.07292 A26 2.04980 0.00055 -0.00145 0.00484 0.00067 2.05047 A27 2.13075 0.00871 0.00211 0.02371 0.02296 2.15371 A28 1.88568 0.00060 -0.00275 0.01338 0.00989 1.89556 A29 2.02709 0.00147 0.00314 0.01884 0.02157 2.04865 A30 1.88276 -0.00093 0.00040 -0.01552 -0.01495 1.86781 A31 1.95968 -0.00076 -0.00293 0.01968 0.01617 1.97585 A32 1.84516 -0.00016 0.00397 -0.02808 -0.02398 1.82118 A33 1.85326 -0.00041 -0.00142 -0.01547 -0.01665 1.83661 A34 1.94582 -0.00010 0.00243 -0.00831 -0.00591 1.93991 A35 1.94194 0.00108 -0.00155 0.02085 0.01928 1.96122 A36 1.95281 -0.00118 -0.00001 -0.00153 -0.00156 1.95125 A37 1.87466 -0.00006 -0.00058 0.00032 -0.00028 1.87437 A38 1.87396 0.00036 -0.00064 -0.00411 -0.00477 1.86919 A39 1.87055 -0.00007 0.00027 -0.00793 -0.00767 1.86288 A40 1.98195 -0.00051 0.00012 0.00604 0.00610 1.98806 A41 1.92953 0.00082 0.00148 0.00285 0.00429 1.93382 A42 1.89314 -0.00022 -0.00020 -0.00588 -0.00604 1.88710 A43 1.90521 -0.00056 -0.00455 0.01126 0.00664 1.91185 A44 1.86612 0.00044 0.00093 -0.00394 -0.00301 1.86311 A45 1.88445 0.00005 0.00237 -0.01176 -0.00937 1.87508 A46 1.92741 0.00014 -0.00042 0.00911 0.00867 1.93608 A47 1.93393 0.00063 -0.00060 0.00804 0.00742 1.94135 A48 1.97130 -0.00116 0.00084 -0.00745 -0.00660 1.96470 A49 1.87559 -0.00024 0.00035 -0.00577 -0.00546 1.87012 A50 1.87022 0.00052 -0.00031 -0.00050 -0.00080 1.86942 A51 1.88159 0.00016 0.00015 -0.00397 -0.00380 1.87779 A52 1.94287 0.00005 -0.00066 0.00677 0.00609 1.94896 A53 1.95415 0.00078 0.00266 -0.00443 -0.00176 1.95239 A54 1.92834 0.00019 -0.00146 0.01138 0.00989 1.93823 A55 1.87938 -0.00043 -0.00045 -0.00485 -0.00529 1.87410 A56 1.87444 -0.00002 0.00034 -0.00376 -0.00347 1.87097 A57 1.88149 -0.00064 -0.00049 -0.00586 -0.00635 1.87514 A58 1.91353 0.00020 -0.00316 0.00762 0.00443 1.91796 A59 2.04576 0.00320 0.00189 0.02242 0.02434 2.07011 A60 1.90199 -0.00106 0.00027 -0.00339 -0.00321 1.89878 A61 1.92782 -0.00340 -0.00091 -0.01027 -0.01134 1.91647 A62 1.84478 0.00045 0.00350 -0.02334 -0.01991 1.82488 A63 1.81722 0.00042 -0.00111 0.00164 0.00031 1.81753 A64 1.95807 -0.00108 0.00011 -0.00109 -0.00099 1.95708 A65 1.93309 -0.00001 -0.00006 0.00126 0.00118 1.93427 A66 1.95796 0.00115 -0.00066 0.01652 0.01583 1.97379 A67 1.87014 0.00037 0.00020 -0.00484 -0.00464 1.86549 A68 1.86321 0.00003 0.00029 -0.00743 -0.00715 1.85606 A69 1.87666 -0.00047 0.00017 -0.00577 -0.00564 1.87102 A70 1.95600 0.00294 -0.00246 0.02672 0.02424 1.98024 A71 2.01624 -0.00032 0.00250 0.00747 0.00994 2.02618 A72 1.83705 -0.00090 -0.00012 -0.00912 -0.00910 1.82796 A73 1.92196 -0.00213 -0.00214 -0.00651 -0.00902 1.91294 A74 1.85709 -0.00016 0.00260 -0.01394 -0.01136 1.84573 A75 1.86410 0.00054 -0.00004 -0.00881 -0.00893 1.85517 A76 1.93852 -0.00087 0.00012 -0.00339 -0.00326 1.93526 A77 1.94780 -0.00012 0.00006 0.00198 0.00202 1.94981 A78 1.94153 0.00080 -0.00073 0.01277 0.01202 1.95356 A79 1.87927 0.00036 0.00002 -0.00263 -0.00261 1.87666 A80 1.87150 -0.00018 0.00038 -0.00849 -0.00809 1.86341 A81 1.88195 0.00003 0.00018 -0.00105 -0.00092 1.88104 A82 1.91777 0.00044 -0.00065 0.00900 0.00833 1.92610 A83 1.95060 -0.00031 -0.00019 0.00255 0.00236 1.95296 A84 1.96152 -0.00021 0.00011 0.00329 0.00339 1.96491 A85 1.87387 0.00002 0.00019 -0.00461 -0.00443 1.86944 A86 1.87196 0.00000 0.00025 -0.00475 -0.00452 1.86744 A87 1.88431 0.00007 0.00032 -0.00634 -0.00602 1.87830 D1 3.14150 -0.00000 0.00002 -0.00034 -0.00032 3.14118 D2 -1.01383 -0.00001 -0.00085 0.00725 0.00641 -1.00742 D3 1.01394 0.00001 0.00089 -0.00767 -0.00678 1.00715 D4 -1.04637 -0.00001 -0.00003 0.00023 0.00020 -1.04618 D5 1.08149 -0.00002 -0.00090 0.00782 0.00692 1.08840 D6 3.10925 0.00000 0.00084 -0.00710 -0.00627 3.10298 D7 1.04615 0.00001 0.00005 -0.00064 -0.00059 1.04555 D8 -3.10918 0.00000 -0.00082 0.00695 0.00613 -3.10305 D9 -1.08141 0.00002 0.00092 -0.00797 -0.00706 -1.08847 D10 3.13856 0.00007 -0.00007 0.00270 0.00263 3.14119 D11 -0.99351 -0.00000 -0.00135 0.01452 0.01318 -0.98033 D12 0.99064 -0.00004 0.00126 -0.01239 -0.01114 0.97951 D13 1.00950 0.00006 0.00103 -0.00606 -0.00503 1.00447 D14 -3.12257 -0.00001 -0.00025 0.00577 0.00552 -3.11705 D15 -1.13842 -0.00005 0.00236 -0.02115 -0.01880 -1.15721 D16 -1.01599 0.00009 -0.00119 0.01181 0.01061 -1.00538 D17 1.13512 0.00001 -0.00247 0.02363 0.02116 1.15628 D18 3.11927 -0.00003 0.00013 -0.00328 -0.00316 3.11612 D19 -0.00279 0.00007 0.00026 0.00251 0.00277 -0.00003 D20 -3.14138 -0.00007 -0.00049 0.00227 0.00176 -3.13961 D21 -2.16721 0.00011 0.00156 -0.00945 -0.00788 -2.17509 D22 0.97740 -0.00003 0.00081 -0.00969 -0.00889 0.96851 D23 2.15917 0.00007 -0.00109 0.01679 0.01570 2.17487 D24 -0.97942 -0.00007 -0.00185 0.01654 0.01470 -0.96472 D25 3.12281 0.00034 -0.00025 0.01172 0.01142 3.13423 D26 0.00930 0.00014 0.00146 -0.01322 -0.01171 -0.00241 D27 -0.02194 0.00048 0.00054 0.01199 0.01247 -0.00947 D28 -3.13545 0.00029 0.00226 -0.01296 -0.01065 3.13709 D29 0.09331 -0.00045 0.00817 -0.06888 -0.05951 0.03380 D30 -3.06644 0.00091 0.00398 0.07012 0.07279 -2.99365 D31 -3.07686 -0.00027 0.00644 -0.04378 -0.03603 -3.11289 D32 0.04658 0.00109 0.00225 0.09522 0.09627 0.14285 D33 1.36179 0.00069 -0.01623 0.11265 0.09609 1.45788 D34 -2.70199 0.00132 -0.02018 0.16569 0.14539 -2.55659 D35 -0.62537 0.00104 -0.01966 0.14640 0.12647 -0.49890 D36 -1.76079 -0.00064 -0.01170 -0.03270 -0.04426 -1.80504 D37 0.45862 -0.00001 -0.01565 0.02033 0.00505 0.46367 D38 2.53524 -0.00029 -0.01513 0.00105 -0.01387 2.52137 D39 0.90914 -0.00001 0.01378 0.01772 0.03065 0.93979 D40 -1.30608 0.00190 0.01637 0.00648 0.02181 -1.28427 D41 2.92054 0.00005 0.01635 -0.00788 0.00754 2.92808 D42 -2.25092 0.00118 0.00940 0.15856 0.16899 -2.08193 D43 1.81704 0.00309 0.01198 0.14733 0.16016 1.97720 D44 -0.23952 0.00123 0.01197 0.13297 0.14588 -0.09364 D45 -0.85285 0.00090 -0.00560 0.09026 0.08465 -0.76820 D46 1.23952 0.00148 -0.00578 0.09919 0.09340 1.33292 D47 -2.95178 0.00132 -0.00649 0.10236 0.09586 -2.85592 D48 -3.11070 -0.00095 -0.00546 0.03982 0.03436 -3.07634 D49 -1.01832 -0.00037 -0.00564 0.04875 0.04311 -0.97522 D50 1.07356 -0.00052 -0.00635 0.05192 0.04557 1.11913 D51 1.15914 0.00002 -0.00453 0.06480 0.06028 1.21942 D52 -3.03167 0.00060 -0.00471 0.07372 0.06903 -2.96264 D53 -0.93979 0.00045 -0.00542 0.07690 0.07149 -0.86830 D54 -3.05110 -0.00079 -0.00773 -0.03561 -0.04349 -3.09459 D55 1.08385 -0.00031 -0.00297 -0.05701 -0.06015 1.02370 D56 -0.97922 -0.00071 -0.00663 -0.04081 -0.04762 -1.02684 D57 -0.86897 0.00062 -0.01156 0.01645 0.00507 -0.86390 D58 -3.01721 0.00110 -0.00680 -0.00494 -0.01159 -3.02880 D59 1.20290 0.00070 -0.01047 0.01125 0.00094 1.20385 D60 1.13946 -0.00021 -0.00914 -0.01614 -0.02526 1.11420 D61 -1.00878 0.00027 -0.00438 -0.03753 -0.04192 -1.05070 D62 -3.07186 -0.00013 -0.00804 -0.02134 -0.02938 -3.10124 D63 -3.08056 -0.00022 -0.00321 0.01831 0.01508 -3.06548 D64 -1.00439 -0.00003 -0.00342 0.02208 0.01867 -0.98572 D65 1.10875 -0.00019 -0.00308 0.01756 0.01448 1.12323 D66 -0.91904 0.00006 -0.00458 0.03484 0.03025 -0.88879 D67 1.15714 0.00025 -0.00479 0.03861 0.03384 1.19098 D68 -3.01291 0.00010 -0.00444 0.03410 0.02966 -2.98326 D69 1.11529 0.00007 -0.00366 0.02467 0.02099 1.13629 D70 -3.09171 0.00026 -0.00387 0.02844 0.02458 -3.06713 D71 -0.97858 0.00010 -0.00352 0.02392 0.02040 -0.95818 D72 -3.11621 -0.00014 -0.00158 0.01308 0.01154 -3.10467 D73 -1.01147 -0.00012 -0.00077 0.00854 0.00779 -1.00369 D74 1.08590 -0.00028 -0.00064 0.00595 0.00531 1.09121 D75 0.97480 0.00033 0.00045 -0.00460 -0.00413 0.97067 D76 3.07953 0.00036 0.00126 -0.00914 -0.00788 3.07165 D77 -1.10628 0.00019 0.00139 -0.01173 -0.01036 -1.11663 D78 -1.04784 0.00008 0.00055 0.00049 0.00104 -1.04679 D79 1.05690 0.00011 0.00136 -0.00405 -0.00271 1.05419 D80 -3.12891 -0.00006 0.00149 -0.00664 -0.00518 -3.13410 D81 0.98622 -0.00076 -0.00142 -0.00217 -0.00354 0.98268 D82 3.07505 -0.00102 -0.00113 -0.00819 -0.00928 3.06577 D83 -1.11108 -0.00084 -0.00140 -0.00352 -0.00486 -1.11593 D84 -3.01684 0.00096 -0.00207 0.02556 0.02339 -2.99345 D85 -0.92801 0.00070 -0.00178 0.01954 0.01765 -0.91036 D86 1.16905 0.00088 -0.00205 0.02422 0.02207 1.19112 D87 -1.06135 0.00014 -0.00198 0.01075 0.00882 -1.05253 D88 1.02749 -0.00012 -0.00170 0.00473 0.00308 1.03056 D89 3.12454 0.00006 -0.00197 0.00941 0.00750 3.13204 D90 -1.14789 -0.00010 0.00472 -0.06588 -0.06132 -1.20920 D91 1.07257 -0.00071 0.00164 -0.04428 -0.04255 1.03002 D92 3.12395 -0.00083 0.00292 -0.05725 -0.05435 3.06960 D93 2.92706 0.00003 0.00842 -0.08612 -0.07784 2.84922 D94 -1.13567 -0.00058 0.00533 -0.06453 -0.05907 -1.19474 D95 0.91571 -0.00070 0.00662 -0.07750 -0.07087 0.84484 D96 0.95389 0.00077 0.00536 -0.05565 -0.05040 0.90349 D97 -3.10884 0.00015 0.00227 -0.03406 -0.03163 -3.14047 D98 -1.05746 0.00003 0.00356 -0.04703 -0.04344 -1.10090 D99 -2.99256 0.00018 -0.00410 0.06255 0.05843 -2.93414 D100 -0.89533 -0.00005 -0.00395 0.05824 0.05426 -0.84107 D101 1.20740 0.00045 -0.00418 0.06705 0.06287 1.27026 D102 1.02052 -0.00001 -0.00377 0.03597 0.03226 1.05278 D103 3.11776 -0.00023 -0.00363 0.03166 0.02809 -3.13733 D104 -1.06270 0.00026 -0.00385 0.04047 0.03670 -1.02600 D105 -0.99346 0.00051 -0.00403 0.05718 0.05310 -0.94036 D106 1.10378 0.00028 -0.00388 0.05287 0.04893 1.15271 D107 -3.07668 0.00078 -0.00411 0.06168 0.05754 -3.01914 D108 3.00880 -0.00087 0.00613 -0.01951 -0.01335 2.99545 D109 -1.19601 -0.00075 0.00583 -0.01773 -0.01187 -1.20788 D110 0.92581 -0.00104 0.00619 -0.02174 -0.01552 0.91029 D111 -1.03695 0.00104 0.00288 0.01814 0.02097 -1.01598 D112 1.04143 0.00116 0.00258 0.01992 0.02245 1.06387 D113 -3.11993 0.00088 0.00294 0.01591 0.01879 -3.10114 D114 0.97261 0.00006 0.00484 -0.00639 -0.00153 0.97108 D115 3.05098 0.00019 0.00453 -0.00461 -0.00005 3.05093 D116 -1.11038 -0.00010 0.00489 -0.00862 -0.00370 -1.11408 Item Value Threshold Converged? Maximum Force 0.009233 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.687079 0.001800 NO RMS Displacement 0.155906 0.001200 NO Predicted change in Energy=-2.278682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220892 -0.765132 -0.176053 2 6 0 -0.450767 0.131573 -1.219298 3 6 0 -1.669702 -0.519961 -1.876399 4 6 0 -2.415039 0.264687 -2.919195 5 6 0 -2.164321 1.509457 -3.385838 6 5 0 -2.986380 2.262281 -4.488128 7 6 0 -4.281742 1.540103 -5.118281 8 6 0 -5.496412 1.787920 -4.175967 9 1 0 -5.217664 1.644627 -3.125243 10 1 0 -5.899081 2.802568 -4.272639 11 1 0 -6.322773 1.098838 -4.387099 12 6 0 -4.598689 1.819392 -6.609686 13 6 0 -5.885335 1.143832 -7.110141 14 1 0 -6.021846 1.309210 -8.187086 15 1 0 -5.852020 0.056107 -6.950710 16 1 0 -6.781785 1.524311 -6.609617 17 6 0 -3.420933 1.406876 -7.503819 18 1 0 -3.615421 1.633028 -8.560140 19 1 0 -2.494848 1.923184 -7.223418 20 1 0 -3.230364 0.326421 -7.432416 21 1 0 -4.741791 2.905241 -6.732220 22 1 0 -4.106296 0.451831 -5.057943 23 6 0 -2.388574 3.654964 -5.041818 24 6 0 -0.930328 3.446135 -5.531980 25 1 0 -0.859135 2.660756 -6.295083 26 1 0 -0.533977 4.367187 -5.983609 27 1 0 -0.244035 3.158121 -4.728240 28 6 0 -2.463592 4.923976 -4.121094 29 6 0 -3.890818 5.449003 -3.919955 30 1 0 -3.880103 6.442770 -3.453379 31 1 0 -4.429046 5.536807 -4.872059 32 1 0 -4.477976 4.797264 -3.262444 33 6 0 -1.757822 4.814338 -2.760006 34 1 0 -1.739161 5.791400 -2.259659 35 1 0 -2.272927 4.116262 -2.086617 36 1 0 -0.718345 4.481243 -2.850858 37 1 0 -1.931265 5.710826 -4.683534 38 1 0 -2.946226 3.945827 -5.947138 39 1 0 -1.304652 2.012942 -2.942872 40 1 0 -3.268317 -0.279946 -3.328398 41 1 0 -1.373312 -1.484455 -2.325352 42 1 0 -2.391984 -0.818409 -1.095740 43 1 0 -0.752147 1.078868 -0.751290 44 1 0 0.278206 0.404174 -1.994946 45 1 0 1.090040 -0.274328 0.277665 46 1 0 -0.470383 -1.025010 0.636259 47 1 0 0.570223 -1.706517 -0.619880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530871 0.000000 3 C 2.554532 1.530386 0.000000 4 C 3.941255 2.601102 1.502872 0.000000 5 C 4.600622 3.086864 2.577129 1.352800 0.000000 6 B 6.168130 4.653440 4.036786 2.603529 1.567663 7 C 7.072019 5.644679 4.645042 3.153925 2.736013 8 C 7.430003 6.078150 5.025737 3.659859 3.435793 9 H 6.639470 5.352128 4.339710 3.130719 3.067423 10 H 8.183188 6.792733 5.888022 4.517875 4.050553 11 H 8.001678 6.741737 5.529484 4.256869 4.296959 12 C 8.443919 7.007873 6.037843 4.561267 4.051593 13 C 9.434603 8.078442 6.923281 5.511794 5.277315 14 H 10.365873 8.998545 7.881103 6.469216 6.162189 15 H 9.135134 7.875805 6.600929 5.301835 5.331009 16 H 9.781094 8.430721 7.260564 5.854429 5.631513 17 C 8.466208 7.067071 6.200594 4.830651 4.306665 18 H 9.526877 8.133717 7.286533 5.927354 5.375347 19 H 8.016710 6.590720 5.936365 4.613384 3.873943 20 H 8.109098 6.809329 5.832782 4.586690 4.348656 21 H 9.004621 7.516544 6.689450 5.188975 4.448577 22 H 6.636145 5.310429 4.123541 2.733060 2.772323 23 C 7.072640 5.548067 5.288351 4.000026 2.719514 24 C 6.909851 5.460360 5.444250 4.376371 3.143149 25 H 7.095471 5.685695 5.504430 4.422511 3.390089 26 H 7.787056 6.375423 6.484077 5.455230 4.192023 27 H 6.027477 4.638470 4.867628 4.044485 2.864896 28 C 7.425346 5.953068 5.941831 4.812057 3.505581 29 C 8.338971 6.884952 6.688647 5.482387 4.334292 30 H 8.917000 7.522146 7.473443 6.371850 5.223604 31 H 9.131749 7.641068 7.298794 5.972030 4.853594 32 H 7.908567 6.493192 6.170932 4.991772 4.022176 33 C 6.459305 5.100046 5.407705 4.599630 3.388089 34 H 7.153415 5.897114 6.323368 5.606813 4.447929 35 H 5.804947 4.466572 4.680025 3.943097 2.914653 36 H 5.963322 4.653302 5.183309 4.545634 3.347919 37 H 8.178460 6.732078 6.838942 5.745203 4.403388 38 H 8.095011 6.567216 6.176058 4.795976 3.620432 39 H 4.207169 2.690609 2.772404 2.071211 1.090297 40 H 4.727290 3.543479 2.172896 1.091859 2.103348 41 H 2.770992 2.164715 1.104380 2.120694 3.273200 42 H 2.770521 2.164729 1.104623 2.120995 3.273430 43 H 2.162878 1.098740 2.159637 2.850950 3.020014 44 H 2.163085 1.098792 2.159265 2.850835 3.020293 45 H 1.096433 2.186262 3.509488 4.774519 5.214788 46 H 1.097838 2.186586 2.829645 4.252794 5.046803 47 H 1.097826 2.186389 2.829138 4.252562 5.046855 6 7 8 9 10 6 B 0.000000 7 C 1.611396 0.000000 8 C 2.573465 1.557174 0.000000 9 H 2.686556 2.204331 1.096473 0.000000 10 H 2.970214 2.219169 1.095901 1.766826 0.000000 11 H 3.534873 2.212499 1.096487 1.763925 1.759349 12 C 2.701241 1.550080 2.594203 3.543306 2.849464 13 C 4.065688 2.587672 3.029107 4.071362 3.286794 14 H 4.879005 3.535369 4.073613 5.136289 4.191430 15 H 4.375318 2.832986 3.290111 4.190465 3.836317 16 H 4.410263 2.911108 2.764838 3.821231 2.806167 17 C 3.164640 2.539593 3.940483 4.738849 4.304613 18 H 4.168085 3.506994 4.773163 5.666164 4.996557 19 H 2.799714 2.787713 4.279561 4.928119 4.590121 20 H 3.532126 2.816672 4.227932 4.923288 4.820533 21 H 2.920756 2.163342 2.890034 3.850440 2.720184 22 H 2.203777 1.103974 2.120245 2.528484 3.058880 23 C 1.613540 2.839467 3.727494 3.964653 3.693491 24 C 2.592004 3.877639 5.043567 5.236322 5.166103 25 H 2.819404 3.788795 5.172701 5.484267 5.432444 26 H 3.561092 4.773567 5.877581 6.125318 5.844638 27 H 2.894933 4.367286 5.456181 5.440335 5.684499 28 C 2.737268 3.968708 4.363010 4.396676 4.040535 29 C 3.360956 4.107104 4.005871 4.106746 3.340827 30 H 4.398401 5.193203 4.980182 4.991885 4.242467 31 H 3.598778 4.006989 3.959541 4.338473 3.161704 32 H 3.186424 3.753897 3.305736 3.241155 2.649311 33 C 3.317944 4.759438 5.014101 4.706482 4.846163 34 H 4.356181 5.719263 5.815241 5.481328 5.503648 35 H 3.116651 4.456784 4.491927 3.982361 4.433224 36 H 3.570494 5.146777 5.642679 5.325933 5.628449 37 H 3.611635 4.807148 5.325137 5.455517 4.936635 38 H 2.228149 2.873694 3.781145 4.291625 3.581946 39 H 2.297433 3.717398 4.375158 3.934537 4.847738 40 H 2.808449 2.746505 3.155764 2.746854 4.161058 41 H 4.617101 5.040573 5.579710 5.020959 6.530932 42 H 4.620850 5.031362 5.090994 4.262616 5.958514 43 H 4.511787 5.633950 5.893998 5.088868 6.470082 44 H 4.508441 5.642577 6.325963 5.746380 7.007071 45 H 6.764937 7.827160 8.213954 7.419522 8.889340 46 H 6.587554 7.363491 7.505401 6.619104 8.259442 47 H 6.585144 7.370055 7.852445 7.141894 8.690592 11 12 13 14 15 11 H 0.000000 12 C 2.903715 0.000000 13 C 2.758321 1.536976 0.000000 14 H 3.817685 2.184914 1.098087 0.000000 15 H 2.807312 2.190048 1.099851 1.768540 0.000000 16 H 2.308962 2.202948 1.094948 1.764139 1.770998 17 C 4.269603 1.535171 2.509472 2.690936 2.835610 18 H 5.002938 2.192217 2.737576 2.456605 3.174794 19 H 4.835004 2.193989 3.480751 3.707470 3.851097 20 H 4.408354 2.185900 2.796586 3.054140 2.679214 21 H 3.355919 1.102072 2.133795 2.510476 3.065601 22 H 2.404459 2.126166 2.802742 3.767753 2.605132 23 C 4.737126 3.272942 4.776095 5.347517 5.347065 24 C 5.991579 4.155071 5.687116 6.126956 6.142323 25 H 5.994275 3.845924 5.313009 5.662149 5.669475 26 H 6.836747 4.837884 6.347923 6.657570 6.913919 27 H 6.427136 4.929001 6.446323 6.983207 6.783167 28 C 5.440194 4.515548 5.910348 6.500768 6.571477 29 C 5.005653 4.572725 5.717507 6.315661 6.489616 30 H 5.949460 5.643958 6.743264 7.304004 7.543821 31 H 4.849428 4.106982 5.140819 5.603480 6.031891 32 H 4.283279 4.481777 5.489354 6.229138 6.161970 33 C 6.106648 5.644490 7.030836 7.740866 7.547530 34 H 6.896060 6.548014 7.894164 8.577051 8.474382 35 H 5.549623 5.580586 6.864446 7.690881 7.276961 36 H 6.723862 6.022567 7.481818 8.164817 7.921189 37 H 6.375237 5.095927 6.510033 6.955713 7.244877 38 H 4.684030 2.773325 4.223993 4.629099 4.957894 39 H 5.301219 4.932917 6.253331 7.088649 6.369500 40 H 3.514484 4.116304 4.814302 5.806392 4.462017 41 H 5.951586 6.298729 7.082404 7.985822 6.620128 42 H 5.473571 6.498550 7.226819 8.245596 6.856916 43 H 6.652171 7.047345 8.172443 9.116679 8.092438 44 H 7.055344 6.861689 8.043727 8.879884 7.890527 45 H 8.865405 9.175016 10.258982 11.168640 10.027501 46 H 7.999708 8.811201 9.697025 10.682637 9.364450 47 H 8.341184 8.661840 9.587607 10.479150 9.188659 16 17 18 19 20 16 H 0.000000 17 C 3.479758 0.000000 18 H 3.720514 1.097626 0.000000 19 H 4.348987 1.096737 1.768248 0.000000 20 H 3.837256 1.099454 1.768404 1.770400 0.000000 21 H 2.466491 2.141291 2.495701 2.500893 3.070016 22 H 3.273553 2.713695 3.728480 3.074236 2.533990 23 C 5.128156 3.490145 4.239336 2.787424 4.183631 24 C 6.252540 3.774896 4.434730 2.761895 4.316763 25 H 6.038893 3.097752 3.712656 2.020241 3.516443 26 H 6.892673 4.405564 4.858954 3.369762 5.069254 27 H 6.996505 4.567645 5.326876 3.580103 4.924353 28 C 6.033014 4.972858 5.644658 4.316265 5.717543 29 C 5.567331 5.422514 6.014052 5.029215 6.246153 30 H 6.524786 6.478976 7.020162 6.046386 7.325614 31 H 4.965341 4.999878 5.431704 4.725281 5.927933 32 H 5.217598 5.531847 6.230728 5.280384 6.239683 33 C 7.133301 6.072931 6.871168 5.368801 6.643884 34 H 7.909377 7.039433 7.778718 6.338222 7.671186 35 H 6.892426 6.164800 7.062240 5.589773 6.622473 36 H 7.722501 6.197238 7.007230 5.368324 6.675587 37 H 6.690609 5.356968 5.873064 4.595092 6.183512 38 H 4.584117 3.015771 3.553117 2.433869 3.922612 39 H 6.609294 5.064405 6.085860 4.443838 5.168049 40 H 5.134803 4.505863 5.581314 4.541279 4.148744 41 H 7.527230 6.274478 7.322454 6.071317 5.728003 42 H 7.427081 6.861057 7.951327 6.713818 6.493611 43 H 8.418726 7.268195 8.335680 6.755613 7.165555 44 H 8.508429 6.710940 7.731246 6.110166 6.471644 45 H 10.612982 9.150236 10.192456 8.599228 8.858450 46 H 9.941607 8.993369 10.076218 8.635092 8.634082 47 H 10.018344 8.544657 9.577050 8.134869 8.061509 21 22 23 24 25 21 H 0.000000 22 H 3.037479 0.000000 23 C 2.992854 3.634680 0.000000 24 C 4.032418 4.390597 1.552530 0.000000 25 H 3.914828 4.117514 2.213211 1.097367 0.000000 26 H 4.517013 5.380366 2.198582 1.099727 1.764837 27 H 4.930486 4.727554 2.223562 1.095422 1.755197 28 C 4.010419 4.855538 1.569634 2.554508 3.524581 29 C 3.886350 5.129637 2.594974 3.921046 4.754645 30 H 4.899736 6.206218 3.538313 4.690584 5.612946 31 H 3.237768 5.098598 2.780949 4.128853 4.800096 32 H 3.960896 4.716435 2.972646 4.422912 5.182430 33 C 5.322331 5.461439 2.636031 3.200088 4.235838 34 H 6.111424 6.476475 3.567422 4.106405 5.182665 35 H 5.398471 5.061431 2.993223 3.757947 4.672097 36 H 5.808345 5.708380 2.876231 2.881805 3.898292 37 H 4.468498 5.703330 2.136367 2.617357 3.612406 38 H 2.218834 3.787406 1.102353 2.117993 2.475565 39 H 5.193196 3.841850 2.876925 2.982892 3.443177 40 H 4.889023 2.056461 4.381013 4.919924 4.822148 41 H 7.073654 4.322668 5.901150 5.898256 5.762458 42 H 7.152418 4.500159 5.965116 6.324792 6.441070 43 H 7.417845 5.494611 5.265244 5.337668 5.766061 44 H 7.341489 5.348652 5.192569 4.819200 4.987673 45 H 9.657039 7.483176 7.472415 7.188582 7.457548 46 H 9.380100 6.915552 7.604089 7.632159 7.859994 47 H 9.319147 6.798875 7.553376 7.275314 7.302333 26 27 28 29 30 26 H 0.000000 27 H 1.766879 0.000000 28 C 2.739049 2.900569 0.000000 29 C 4.086243 4.381836 1.533977 0.000000 30 H 4.680456 5.063120 2.181532 1.097898 0.000000 31 H 4.216055 4.815926 2.191465 1.097224 1.770526 32 H 4.810908 4.770912 2.193417 1.096284 1.761135 33 C 3.476975 2.984719 1.537105 2.509572 2.763446 34 H 4.165172 3.906847 2.177651 2.739242 2.536313 35 H 4.274747 3.465921 2.197237 2.784761 3.140651 36 H 3.140243 2.345247 2.203497 3.484840 3.769262 37 H 2.334090 3.060237 1.104013 2.119305 2.418056 38 H 2.449045 3.067251 2.127004 2.694672 3.650436 39 H 3.922052 2.371472 3.347457 4.410154 5.149460 40 H 6.010209 4.788125 5.325106 5.792953 6.751653 41 H 6.951909 5.348144 6.743989 7.546750 8.390312 42 H 7.364364 5.798407 6.490984 7.035847 7.778025 43 H 6.183672 4.516370 5.391612 6.244179 6.771768 44 H 5.681068 3.915079 5.697944 6.821782 7.475506 45 H 7.961447 6.214543 7.681129 8.670956 9.151089 46 H 8.538295 6.806442 7.873736 8.623879 9.171644 47 H 8.177941 6.419216 8.088632 9.054990 9.707987 31 32 33 34 35 31 H 0.000000 32 H 1.772055 0.000000 33 C 3.481115 2.766220 0.000000 34 H 3.758315 3.081394 1.097882 0.000000 35 H 3.798089 2.590091 1.098224 1.766618 0.000000 36 H 4.355315 3.795273 1.095317 1.762978 1.770312 37 H 2.510923 3.056113 2.129256 2.432810 3.066487 38 H 2.426059 3.206054 3.510616 4.296585 3.922499 39 H 5.089325 4.233741 2.843699 3.864236 2.468741 40 H 6.129013 5.219741 5.343819 6.351517 4.675411 41 H 8.069780 7.069447 6.325470 7.285343 5.677529 42 H 7.668049 6.370381 5.907604 6.743179 5.034579 43 H 7.097432 5.832166 4.358906 5.045526 3.649881 44 H 7.535245 6.597504 4.917344 5.758649 4.505139 45 H 9.526240 8.322032 6.575127 7.157894 6.014704 46 H 9.437691 8.072147 6.876780 7.513959 6.090640 47 H 9.774429 8.646770 7.247171 8.015042 6.643763 36 37 38 39 40 36 H 0.000000 37 H 2.518283 0.000000 38 H 3.851892 2.396260 0.000000 39 H 2.538648 4.134839 3.931466 0.000000 40 H 5.422115 6.285973 4.981837 3.043345 0.000000 41 H 6.024508 7.592391 6.714116 3.552159 2.459266 42 H 5.828192 7.464277 6.822111 3.551160 2.458183 43 H 3.998185 6.189337 6.326948 2.445564 3.849542 44 H 4.283479 6.345929 6.209677 2.447883 3.850187 45 H 5.972719 8.340494 8.535182 4.619308 5.656766 46 H 6.522292 8.706656 8.612789 4.768158 4.909385 47 H 6.702690 8.819734 8.526083 4.769258 4.909742 41 42 43 44 45 41 H 0.000000 42 H 1.730103 0.000000 43 H 3.071505 2.531278 0.000000 44 H 2.530534 3.071351 1.750291 0.000000 45 H 3.782619 3.782427 2.506699 2.506831 0.000000 46 H 3.130097 2.595198 2.535939 3.086453 1.768342 47 H 2.595240 3.128874 3.086147 2.535961 1.768322 46 47 46 H 0.000000 47 H 1.767824 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.649591 -0.756470 -0.102301 2 6 0 4.166826 -0.378767 -0.150392 3 6 0 3.241351 -1.522572 0.270661 4 6 0 1.759497 -1.272183 0.264708 5 6 0 1.089886 -0.145152 -0.069191 6 5 0 -0.467032 0.037804 -0.059120 7 6 0 -1.389124 -1.190516 0.428296 8 6 0 -1.470048 -1.164617 1.983150 9 1 0 -0.484988 -0.979008 2.427515 10 1 0 -2.147929 -0.386817 2.352613 11 1 0 -1.831977 -2.117203 2.387960 12 6 0 -2.771526 -1.358109 -0.252605 13 6 0 -3.610566 -2.512970 0.317133 14 1 0 -4.543281 -2.636671 -0.249027 15 1 0 -3.066649 -3.467117 0.258566 16 1 0 -3.888049 -2.354018 1.364343 17 6 0 -2.614105 -1.537271 -1.769138 18 1 0 -3.586980 -1.619977 -2.270593 19 1 0 -2.080299 -0.695490 -2.226619 20 1 0 -2.049417 -2.451353 -2.002330 21 1 0 -3.349250 -0.434245 -0.087465 22 1 0 -0.838166 -2.119168 0.198494 23 6 0 -1.061148 1.397350 -0.693292 24 6 0 -0.524559 1.584837 -2.138030 25 1 0 -0.752817 0.723744 -2.778835 26 1 0 -0.979917 2.466029 -2.612950 27 1 0 0.561734 1.719982 -2.178684 28 6 0 -0.900082 2.735199 0.111673 29 6 0 -1.750824 2.786695 1.387082 30 1 0 -1.773243 3.803017 1.801772 31 1 0 -2.788238 2.485046 1.195558 32 1 0 -1.351862 2.133602 2.172025 33 6 0 0.541225 3.159880 0.435665 34 1 0 0.554433 4.170716 0.863898 35 1 0 1.009762 2.491535 1.170433 36 1 0 1.183387 3.179560 -0.451442 37 1 0 -1.310409 3.514547 -0.553979 38 1 0 -2.151089 1.285809 -0.814823 39 1 0 1.711019 0.697563 -0.373779 40 1 0 1.182271 -2.143359 0.580966 41 1 0 3.438422 -2.406268 -0.361716 42 1 0 3.522749 -1.869622 1.280891 43 1 0 3.987445 0.491546 0.495833 44 1 0 3.902570 -0.052169 -1.165698 45 1 0 6.288731 0.080041 -0.408759 46 1 0 5.957300 -1.051021 0.909531 47 1 0 5.871539 -1.600261 -0.768617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5230105 0.2891038 0.2279249 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1144.0750588910 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.77D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.012396 -0.000864 -0.007982 Ang= 1.69 deg. ExpMin= 1.27D-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) = -615.121432355 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0104 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 0.000128769 -0.001887655 0.001063062 2 6 0.000743954 0.004195076 -0.001635839 3 6 0.000154131 -0.004313346 0.002211823 4 6 -0.002193600 0.003560788 -0.002733966 5 6 -0.001631268 -0.001945535 0.005065401 6 5 0.006227966 -0.003553305 -0.006146740 7 6 -0.001986142 -0.003999798 0.004009403 8 6 -0.000495994 0.001254385 -0.000209296 9 1 -0.000163485 0.000133860 -0.000358738 10 1 0.001158879 0.001857593 -0.000359491 11 1 0.000709633 -0.000202471 -0.000458084 12 6 -0.000306896 0.005856518 -0.001075761 13 6 -0.001368184 -0.002337655 0.000417063 14 1 0.000780533 0.000369919 0.000777448 15 1 0.000287865 0.000524932 0.000105370 16 1 0.000263077 0.000096927 0.000573846 17 6 0.002704087 -0.001032570 -0.001244075 18 1 -0.000623128 0.000199488 0.000678456 19 1 -0.002142399 -0.001527549 -0.001134236 20 1 -0.000508714 0.000460989 0.000429806 21 1 0.000176025 -0.000254989 0.000327438 22 1 0.001147543 0.000701505 -0.000343130 23 6 -0.003143193 0.002915872 -0.000677221 24 6 0.002482410 -0.001136274 0.000879729 25 1 -0.000194823 0.000729958 0.001040165 26 1 -0.001109976 -0.000152578 0.000523423 27 1 -0.000672128 0.000190913 0.000926923 28 6 0.003035873 0.003104282 -0.001541327 29 6 -0.002959840 -0.001018772 -0.000579908 30 1 0.000688393 -0.000557140 -0.000287944 31 1 0.000291846 -0.000175656 0.000141252 32 1 -0.000717034 -0.001715535 0.000022864 33 6 0.000278385 -0.001712870 0.001939687 34 1 -0.000494050 -0.000205520 -0.000785485 35 1 0.000139373 0.000254315 -0.001091301 36 1 0.000151203 -0.000256443 -0.000673297 37 1 0.000206577 -0.001107349 0.000414758 38 1 -0.001316973 -0.000431741 0.002439112 39 1 0.000807243 0.000576944 -0.000187727 40 1 0.000216210 -0.000143094 -0.000324355 41 1 0.000507345 0.001123405 -0.000645569 42 1 0.000101047 0.001500541 -0.000379027 43 1 -0.000322228 -0.000521711 0.000315943 44 1 -0.000041873 -0.000701443 0.000079556 45 1 -0.000545493 0.000441852 -0.000685892 46 1 -0.000155255 0.000379078 -0.000511596 47 1 -0.000295691 0.000461861 -0.000312524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006227966 RMS 0.001685533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004884409 RMS 0.001385281 Search for a local minimum. Step number 7 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.36D-03 DEPred=-2.28D-03 R=-5.98D-01 Trust test=-5.98D-01 RLast= 5.23D-01 DXMaxT set to 3.57D-01 ITU= -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.00243 Eigenvalues --- 0.00274 0.00361 0.00427 0.00854 0.01527 Eigenvalues --- 0.01648 0.01856 0.02926 0.03244 0.03257 Eigenvalues --- 0.03313 0.03348 0.03443 0.03809 0.04574 Eigenvalues --- 0.04626 0.04709 0.04826 0.04987 0.05056 Eigenvalues --- 0.05147 0.05162 0.05206 0.05225 0.05254 Eigenvalues --- 0.05272 0.05299 0.05327 0.05333 0.05348 Eigenvalues --- 0.05355 0.05372 0.05408 0.05427 0.05441 Eigenvalues --- 0.05475 0.06003 0.06095 0.08386 0.10205 Eigenvalues --- 0.12259 0.13416 0.14662 0.15041 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16029 0.16040 0.16102 Eigenvalues --- 0.16711 0.17294 0.17355 0.17941 0.19063 Eigenvalues --- 0.19147 0.19669 0.21178 0.21875 0.22012 Eigenvalues --- 0.22164 0.23072 0.25710 0.26042 0.27046 Eigenvalues --- 0.27150 0.27951 0.28305 0.28358 0.28515 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28573 Eigenvalues --- 0.29579 0.30728 0.33384 0.34508 0.34750 Eigenvalues --- 0.34795 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35065 0.35160 0.35558 0.58699 0.66762 RFO step: Lambda=-9.77317390D-04 EMin= 2.29614489D-03 Quartic linear search produced a step of -0.67056. Iteration 1 RMS(Cart)= 0.11894128 RMS(Int)= 0.00311834 Iteration 2 RMS(Cart)= 0.00583312 RMS(Int)= 0.00018046 Iteration 3 RMS(Cart)= 0.00001048 RMS(Int)= 0.00018038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89293 -0.00033 0.00298 -0.00154 0.00143 2.89436 R2 2.07196 -0.00052 -0.00097 -0.00060 -0.00157 2.07039 R3 2.07461 -0.00037 -0.00119 -0.00040 -0.00160 2.07302 R4 2.07459 -0.00036 -0.00118 -0.00039 -0.00157 2.07302 R5 2.89201 -0.00010 0.00234 -0.00069 0.00166 2.89366 R6 2.07632 -0.00023 -0.00150 -0.00008 -0.00158 2.07474 R7 2.07642 -0.00026 -0.00153 -0.00009 -0.00162 2.07479 R8 2.84002 -0.00056 0.00305 0.00253 0.00558 2.84559 R9 2.08698 -0.00058 -0.00287 -0.00011 -0.00298 2.08399 R10 2.08743 -0.00074 -0.00303 -0.00009 -0.00313 2.08431 R11 2.55642 -0.00468 -0.00788 -0.00092 -0.00880 2.54762 R12 2.06331 0.00002 0.00062 -0.00153 -0.00091 2.06241 R13 2.96245 -0.00171 -0.00285 -0.00063 -0.00348 2.95897 R14 2.06036 0.00083 0.00280 -0.00255 0.00025 2.06062 R15 3.04510 -0.00148 -0.01019 0.00462 -0.00557 3.03952 R16 3.04915 -0.00326 -0.01464 0.00782 -0.00682 3.04233 R17 2.94263 -0.00130 -0.00146 -0.00090 -0.00236 2.94028 R18 2.92923 0.00071 0.00201 -0.00211 -0.00010 2.92912 R19 2.08621 -0.00053 -0.00207 0.00084 -0.00123 2.08498 R20 2.07203 -0.00040 -0.00151 -0.00215 -0.00366 2.06838 R21 2.07095 0.00133 0.00139 -0.00242 -0.00103 2.06992 R22 2.07206 -0.00032 -0.00178 0.00029 -0.00149 2.07057 R23 2.90446 0.00001 0.00523 -0.00376 0.00147 2.90593 R24 2.90105 0.00081 0.00045 0.00336 0.00381 2.90487 R25 2.08261 -0.00031 -0.00270 0.00027 -0.00243 2.08018 R26 2.07508 -0.00080 -0.00158 -0.00064 -0.00222 2.07287 R27 2.07842 -0.00049 -0.00188 -0.00017 -0.00205 2.07637 R28 2.06915 0.00008 -0.00089 0.00010 -0.00079 2.06837 R29 2.07421 -0.00050 -0.00131 -0.00045 -0.00176 2.07246 R30 2.07253 -0.00282 0.00184 -0.00490 -0.00305 2.06948 R31 2.07767 -0.00051 -0.00168 -0.00047 -0.00214 2.07552 R32 2.93386 -0.00054 -0.00172 -0.00084 -0.00257 2.93129 R33 2.96618 -0.00420 -0.01203 0.00595 -0.00609 2.96009 R34 2.08314 -0.00145 -0.00080 -0.00398 -0.00478 2.07836 R35 2.07372 -0.00126 -0.00137 -0.00015 -0.00152 2.07220 R36 2.07818 -0.00074 -0.00130 -0.00093 -0.00224 2.07595 R37 2.07005 0.00021 -0.00032 -0.00063 -0.00095 2.06910 R38 2.89880 0.00123 0.00415 -0.00092 0.00323 2.90202 R39 2.90471 -0.00037 0.00119 -0.00091 0.00027 2.90498 R40 2.08628 -0.00090 -0.00273 -0.00061 -0.00333 2.08295 R41 2.07473 -0.00062 -0.00121 -0.00056 -0.00177 2.07296 R42 2.07345 -0.00028 -0.00065 -0.00069 -0.00134 2.07211 R43 2.07168 0.00142 0.00086 -0.00196 -0.00110 2.07057 R44 2.07470 -0.00055 -0.00145 -0.00031 -0.00176 2.07294 R45 2.07534 -0.00090 0.00104 -0.00426 -0.00322 2.07213 R46 2.06985 0.00028 0.00035 -0.00061 -0.00026 2.06959 A1 1.94722 -0.00096 -0.00317 -0.00271 -0.00589 1.94132 A2 1.94618 -0.00045 -0.00278 -0.00131 -0.00410 1.94208 A3 1.94592 -0.00041 -0.00260 -0.00133 -0.00393 1.94198 A4 1.87436 0.00072 0.00292 0.00195 0.00486 1.87921 A5 1.87434 0.00071 0.00294 0.00193 0.00487 1.87921 A6 1.87183 0.00053 0.00329 0.00186 0.00515 1.87698 A7 1.97435 -0.00164 -0.00754 -0.00279 -0.01033 1.96401 A8 1.91249 0.00041 -0.00042 0.00005 -0.00037 1.91212 A9 1.91272 0.00035 -0.00077 0.00024 -0.00054 1.91218 A10 1.90865 0.00042 0.00073 -0.00034 0.00039 1.90905 A11 1.90810 0.00048 0.00107 -0.00044 0.00062 1.90872 A12 1.84290 0.00010 0.00791 0.00373 0.01164 1.85455 A13 2.06084 -0.00358 -0.01426 -0.00690 -0.02121 2.03963 A14 1.90985 0.00090 0.00133 -0.00029 0.00100 1.91085 A15 1.90962 0.00099 0.00108 0.00004 0.00111 1.91074 A16 1.88283 0.00101 0.00202 -0.00034 0.00163 1.88446 A17 1.88299 0.00084 0.00057 0.00170 0.00225 1.88525 A18 1.79961 0.00033 0.01265 0.00785 0.02049 1.82009 A19 2.24957 -0.00471 -0.01522 -0.00614 -0.02139 2.22818 A20 1.96838 0.00239 0.00761 0.00686 0.01444 1.98282 A21 2.06523 0.00232 0.00760 -0.00069 0.00688 2.07212 A22 2.19843 -0.00052 0.00267 -0.01147 -0.00883 2.18960 A23 2.01628 0.00070 0.00463 0.00326 0.00786 2.02414 A24 2.06846 -0.00019 -0.00751 0.00819 0.00066 2.06912 A25 2.07292 0.00088 0.01982 -0.01488 0.00380 2.07672 A26 2.05047 -0.00021 -0.00045 0.00644 0.00481 2.05529 A27 2.15371 -0.00029 -0.01540 0.01377 -0.00281 2.15090 A28 1.89556 -0.00339 -0.00663 0.00754 0.00084 1.89641 A29 2.04865 0.00488 -0.01446 -0.00187 -0.01627 2.03238 A30 1.86781 -0.00015 0.01003 -0.00310 0.00677 1.87459 A31 1.97585 -0.00334 -0.01084 -0.00994 -0.02061 1.95524 A32 1.82118 0.00271 0.01608 0.00889 0.02495 1.84613 A33 1.83661 -0.00050 0.01116 -0.00017 0.01107 1.84768 A34 1.93991 0.00055 0.00396 0.00198 0.00597 1.94588 A35 1.96122 -0.00194 -0.01293 0.00250 -0.01044 1.95078 A36 1.95125 -0.00067 0.00105 -0.00862 -0.00758 1.94367 A37 1.87437 0.00040 0.00019 0.00225 0.00246 1.87683 A38 1.86919 0.00031 0.00320 0.00110 0.00433 1.87352 A39 1.86288 0.00152 0.00514 0.00109 0.00618 1.86906 A40 1.98806 -0.00310 -0.00409 -0.01220 -0.01630 1.97175 A41 1.93382 0.00317 -0.00288 0.00176 -0.00124 1.93258 A42 1.88710 -0.00002 0.00405 0.00026 0.00434 1.89143 A43 1.91185 -0.00109 -0.00445 -0.00100 -0.00553 1.90631 A44 1.86311 0.00123 0.00202 0.00782 0.00985 1.87296 A45 1.87508 -0.00010 0.00628 0.00457 0.01084 1.88593 A46 1.93608 -0.00097 -0.00581 0.00091 -0.00490 1.93118 A47 1.94135 -0.00021 -0.00498 0.00179 -0.00319 1.93817 A48 1.96470 -0.00047 0.00443 -0.00940 -0.00499 1.95970 A49 1.87012 0.00063 0.00366 0.00154 0.00523 1.87536 A50 1.86942 0.00080 0.00053 0.00491 0.00543 1.87485 A51 1.87779 0.00033 0.00255 0.00083 0.00336 1.88115 A52 1.94896 -0.00117 -0.00408 -0.00224 -0.00631 1.94265 A53 1.95239 0.00114 0.00118 0.00019 0.00137 1.95376 A54 1.93823 -0.00085 -0.00663 0.00106 -0.00556 1.93267 A55 1.87410 0.00011 0.00355 0.00012 0.00367 1.87776 A56 1.87097 0.00081 0.00232 0.00266 0.00500 1.87597 A57 1.87514 0.00002 0.00426 -0.00172 0.00254 1.87768 A58 1.91796 0.00182 -0.00297 0.00059 -0.00260 1.91536 A59 2.07011 -0.00386 -0.01632 -0.00258 -0.01897 2.05113 A60 1.89878 0.00016 0.00215 -0.00264 -0.00041 1.89837 A61 1.91647 0.00073 0.00761 -0.01179 -0.00427 1.91220 A62 1.82488 0.00148 0.01335 0.00811 0.02148 1.84636 A63 1.81753 0.00019 -0.00021 0.01052 0.01044 1.82797 A64 1.95708 0.00038 0.00066 -0.00623 -0.00558 1.95151 A65 1.93427 -0.00112 -0.00079 -0.00280 -0.00359 1.93068 A66 1.97379 -0.00139 -0.01062 0.00266 -0.00796 1.96584 A67 1.86549 0.00062 0.00311 0.00291 0.00601 1.87151 A68 1.85606 0.00064 0.00479 0.00317 0.00795 1.86401 A69 1.87102 0.00107 0.00378 0.00081 0.00459 1.87561 A70 1.98024 -0.00388 -0.01625 0.00526 -0.01118 1.96906 A71 2.02618 -0.00061 -0.00666 -0.01063 -0.01736 2.00882 A72 1.82796 0.00151 0.00610 0.00431 0.01043 1.83839 A73 1.91294 0.00291 0.00605 -0.00625 -0.00029 1.91265 A74 1.84573 0.00104 0.00762 0.00783 0.01548 1.86121 A75 1.85517 -0.00069 0.00599 0.00187 0.00794 1.86311 A76 1.93526 -0.00069 0.00219 -0.00645 -0.00428 1.93098 A77 1.94981 -0.00018 -0.00135 -0.00153 -0.00287 1.94694 A78 1.95356 -0.00049 -0.00806 0.00292 -0.00514 1.94842 A79 1.87666 0.00049 0.00175 0.00210 0.00384 1.88050 A80 1.86341 0.00093 0.00542 0.00096 0.00637 1.86978 A81 1.88104 0.00005 0.00062 0.00230 0.00294 1.88398 A82 1.92610 -0.00075 -0.00559 0.00239 -0.00319 1.92291 A83 1.95296 -0.00060 -0.00158 -0.00407 -0.00566 1.94730 A84 1.96491 -0.00063 -0.00227 -0.00360 -0.00588 1.95903 A85 1.86944 0.00075 0.00297 0.00319 0.00617 1.87560 A86 1.86744 0.00081 0.00303 0.00309 0.00613 1.87357 A87 1.87830 0.00058 0.00403 -0.00043 0.00357 1.88187 D1 3.14118 0.00002 0.00021 -0.00006 0.00015 3.14133 D2 -1.00742 -0.00027 -0.00430 -0.00239 -0.00668 -1.01410 D3 1.00715 0.00027 0.00455 0.00226 0.00681 1.01396 D4 -1.04618 -0.00004 -0.00013 -0.00033 -0.00046 -1.04664 D5 1.08840 -0.00033 -0.00464 -0.00266 -0.00730 1.08111 D6 3.10298 0.00022 0.00420 0.00199 0.00620 3.10918 D7 1.04555 0.00006 0.00040 0.00024 0.00064 1.04619 D8 -3.10305 -0.00024 -0.00411 -0.00208 -0.00619 -3.10924 D9 -1.08847 0.00031 0.00473 0.00256 0.00730 -1.08118 D10 3.14119 -0.00004 -0.00177 0.00270 0.00093 -3.14106 D11 -0.98033 -0.00066 -0.00884 -0.00344 -0.01227 -0.99260 D12 0.97951 0.00073 0.00747 0.00572 0.01318 0.99269 D13 1.00447 0.00025 0.00337 0.00480 0.00816 1.01264 D14 -3.11705 -0.00036 -0.00370 -0.00134 -0.00504 -3.12209 D15 -1.15721 0.00102 0.01260 0.00782 0.02041 -1.13680 D16 -1.00538 -0.00037 -0.00712 0.00077 -0.00635 -1.01173 D17 1.15628 -0.00098 -0.01419 -0.00537 -0.01955 1.13673 D18 3.11612 0.00040 0.00212 0.00379 0.00590 3.12202 D19 -0.00003 0.00012 -0.00186 0.01086 0.00902 0.00899 D20 -3.13961 -0.00009 -0.00118 -0.00509 -0.00627 3.13730 D21 -2.17509 0.00073 0.00529 0.01680 0.02209 -2.15300 D22 0.96851 0.00052 0.00596 0.00086 0.00680 0.97531 D23 2.17487 -0.00051 -0.01053 0.00714 -0.00338 2.17149 D24 -0.96472 -0.00073 -0.00986 -0.00881 -0.01867 -0.98339 D25 3.13423 -0.00011 -0.00765 -0.00002 -0.00765 3.12658 D26 -0.00241 0.00013 0.00785 0.00718 0.01503 0.01262 D27 -0.00947 0.00011 -0.00836 0.01669 0.00833 -0.00113 D28 3.13709 0.00035 0.00714 0.02390 0.03101 -3.11509 D29 0.03380 0.00191 0.03991 0.10579 0.14515 0.17894 D30 -2.99365 -0.00165 -0.04881 0.05496 0.00673 -2.98692 D31 -3.11289 0.00167 0.02416 0.09838 0.12196 -2.99093 D32 0.14285 -0.00190 -0.06455 0.04755 -0.01646 0.12639 D33 1.45788 0.00034 -0.06443 0.02606 -0.03806 1.41981 D34 -2.55659 -0.00340 -0.09749 0.01749 -0.07986 -2.63645 D35 -0.49890 -0.00114 -0.08481 0.01379 -0.07078 -0.56967 D36 -1.80504 0.00414 0.02968 0.07942 0.10895 -1.69610 D37 0.46367 0.00040 -0.00338 0.07085 0.06715 0.53082 D38 2.52137 0.00266 0.00930 0.06715 0.07623 2.59760 D39 0.93979 -0.00069 -0.02055 0.07820 0.05824 0.99803 D40 -1.28427 -0.00012 -0.01463 0.09681 0.08279 -1.20148 D41 2.92808 0.00214 -0.00506 0.08672 0.08221 3.01030 D42 -2.08193 -0.00451 -0.11332 0.02688 -0.08702 -2.16895 D43 1.97720 -0.00395 -0.10740 0.04548 -0.06247 1.91473 D44 -0.09364 -0.00169 -0.09783 0.03539 -0.06305 -0.15668 D45 -0.76820 0.00047 -0.05676 -0.01066 -0.06749 -0.83569 D46 1.33292 0.00003 -0.06263 -0.00467 -0.06737 1.26555 D47 -2.85592 0.00016 -0.06428 -0.00760 -0.07192 -2.92783 D48 -3.07634 -0.00043 -0.02304 -0.00637 -0.02943 -3.10577 D49 -0.97522 -0.00087 -0.02891 -0.00037 -0.02931 -1.00453 D50 1.11913 -0.00075 -0.03056 -0.00331 -0.03386 1.08527 D51 1.21942 0.00015 -0.04042 -0.00668 -0.04704 1.17238 D52 -2.96264 -0.00029 -0.04629 -0.00068 -0.04692 -3.00956 D53 -0.86830 -0.00016 -0.04794 -0.00362 -0.05147 -0.91976 D54 -3.09459 0.00235 0.02916 0.01202 0.04115 -3.05343 D55 1.02370 0.00364 0.04033 0.02121 0.06148 1.08518 D56 -1.02684 0.00197 0.03193 0.01452 0.04641 -0.98043 D57 -0.86390 -0.00132 -0.00340 0.01152 0.00818 -0.85572 D58 -3.02880 -0.00003 0.00777 0.02071 0.02851 -3.00029 D59 1.20385 -0.00170 -0.00063 0.01402 0.01344 1.21728 D60 1.11420 0.00000 0.01694 0.01722 0.03417 1.14837 D61 -1.05070 0.00129 0.02811 0.02640 0.05449 -0.99620 D62 -3.10124 -0.00037 0.01970 0.01972 0.03942 -3.06181 D63 -3.06548 -0.00077 -0.01011 -0.01605 -0.02619 -3.09167 D64 -0.98572 -0.00075 -0.01252 -0.01234 -0.02491 -1.01063 D65 1.12323 -0.00080 -0.00971 -0.01657 -0.02633 1.09691 D66 -0.88879 0.00027 -0.02029 -0.02353 -0.04377 -0.93256 D67 1.19098 0.00029 -0.02269 -0.01982 -0.04249 1.14848 D68 -2.98326 0.00024 -0.01989 -0.02405 -0.04391 -3.02717 D69 1.13629 0.00027 -0.01408 -0.01442 -0.02847 1.10781 D70 -3.06713 0.00029 -0.01648 -0.01071 -0.02719 -3.09433 D71 -0.95818 0.00024 -0.01368 -0.01494 -0.02861 -0.98679 D72 -3.10467 -0.00157 -0.00774 -0.00244 -0.01020 -3.11488 D73 -1.00369 -0.00146 -0.00522 -0.00371 -0.00896 -1.01265 D74 1.09121 -0.00124 -0.00356 -0.00504 -0.00862 1.08259 D75 0.97067 0.00094 0.00277 0.01277 0.01556 0.98622 D76 3.07165 0.00105 0.00528 0.01150 0.01680 3.08846 D77 -1.11663 0.00127 0.00694 0.01018 0.01714 -1.09949 D78 -1.04679 0.00010 -0.00070 0.00157 0.00087 -1.04592 D79 1.05419 0.00022 0.00181 0.00030 0.00212 1.05631 D80 -3.13410 0.00043 0.00347 -0.00102 0.00246 -3.13164 D81 0.98268 0.00150 0.00237 -0.00001 0.00237 0.98505 D82 3.06577 0.00179 0.00622 -0.00237 0.00387 3.06964 D83 -1.11593 0.00139 0.00326 -0.00150 0.00176 -1.11417 D84 -2.99345 -0.00159 -0.01568 -0.01259 -0.02824 -3.02169 D85 -0.91036 -0.00131 -0.01183 -0.01495 -0.02675 -0.93711 D86 1.19112 -0.00170 -0.01480 -0.01408 -0.02885 1.16227 D87 -1.05253 -0.00034 -0.00592 -0.00155 -0.00751 -1.06004 D88 1.03056 -0.00006 -0.00206 -0.00392 -0.00602 1.02454 D89 3.13204 -0.00045 -0.00503 -0.00304 -0.00812 3.12392 D90 -1.20920 0.00099 0.04112 0.01134 0.05254 -1.15666 D91 1.03002 0.00091 0.02853 -0.00267 0.02596 1.05598 D92 3.06960 0.00074 0.03645 -0.00318 0.03334 3.10294 D93 2.84922 0.00104 0.05220 0.02410 0.07624 2.92547 D94 -1.19474 0.00096 0.03961 0.01009 0.04966 -1.14507 D95 0.84484 0.00079 0.04753 0.00958 0.05704 0.90188 D96 0.90349 -0.00105 0.03380 0.01460 0.04835 0.95184 D97 -3.14047 -0.00113 0.02121 0.00059 0.02177 -3.11870 D98 -1.10090 -0.00130 0.02913 0.00008 0.02915 -1.07175 D99 -2.93414 -0.00078 -0.03918 -0.01481 -0.05400 -2.98813 D100 -0.84107 -0.00075 -0.03638 -0.01755 -0.05394 -0.89501 D101 1.27026 -0.00116 -0.04216 -0.01361 -0.05579 1.21447 D102 1.05278 0.00081 -0.02163 0.00102 -0.02060 1.03218 D103 -3.13733 0.00083 -0.01884 -0.00172 -0.02055 3.12530 D104 -1.02600 0.00042 -0.02461 0.00222 -0.02240 -1.04840 D105 -0.94036 -0.00029 -0.03561 -0.00227 -0.03786 -0.97822 D106 1.15271 -0.00027 -0.03281 -0.00501 -0.03781 1.11490 D107 -3.01914 -0.00068 -0.03858 -0.00107 -0.03965 -3.05880 D108 2.99545 0.00152 0.00895 0.02525 0.03415 3.02960 D109 -1.20788 0.00157 0.00796 0.02821 0.03611 -1.17177 D110 0.91029 0.00143 0.01041 0.02206 0.03243 0.94272 D111 -1.01598 -0.00178 -0.01406 0.01748 0.00347 -1.01251 D112 1.06387 -0.00173 -0.01505 0.02044 0.00544 1.06931 D113 -3.10114 -0.00188 -0.01260 0.01429 0.00176 -3.09939 D114 0.97108 0.00047 0.00102 0.02458 0.02559 0.99667 D115 3.05093 0.00052 0.00003 0.02754 0.02756 3.07849 D116 -1.11408 0.00037 0.00248 0.02139 0.02388 -1.09020 Item Value Threshold Converged? Maximum Force 0.004884 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.524559 0.001800 NO RMS Displacement 0.121278 0.001200 NO Predicted change in Energy=-7.655293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163048 -0.616430 -0.106932 2 6 0 -0.509414 0.234964 -1.188049 3 6 0 -1.639069 -0.510809 -1.903916 4 6 0 -2.367984 0.237388 -2.988529 5 6 0 -2.139630 1.494575 -3.418441 6 5 0 -2.919988 2.217355 -4.567540 7 6 0 -4.252829 1.534351 -5.154173 8 6 0 -5.440436 1.864182 -4.204588 9 1 0 -5.180145 1.679002 -3.157703 10 1 0 -5.748152 2.912132 -4.287744 11 1 0 -6.318723 1.251360 -4.436136 12 6 0 -4.590735 1.840475 -6.635621 13 6 0 -5.940411 1.250799 -7.077588 14 1 0 -6.117661 1.445854 -8.142368 15 1 0 -5.961122 0.161622 -6.934229 16 1 0 -6.781502 1.677143 -6.521893 17 6 0 -3.482432 1.320323 -7.565168 18 1 0 -3.698976 1.555919 -8.614142 19 1 0 -2.507230 1.755644 -7.322747 20 1 0 -3.387868 0.229038 -7.484770 21 1 0 -4.654414 2.932532 -6.758431 22 1 0 -4.116645 0.441032 -5.095593 23 6 0 -2.356689 3.635951 -5.079555 24 6 0 -0.888952 3.476075 -5.555286 25 1 0 -0.794627 2.711870 -6.336015 26 1 0 -0.513705 4.418988 -5.975887 27 1 0 -0.212552 3.185600 -4.744759 28 6 0 -2.460434 4.852669 -4.098493 29 6 0 -3.911617 5.269288 -3.817734 30 1 0 -3.941746 6.212006 -3.257642 31 1 0 -4.475955 5.414258 -4.746633 32 1 0 -4.438010 4.519680 -3.216439 33 6 0 -1.706157 4.684868 -2.769568 34 1 0 -1.736491 5.619837 -2.196669 35 1 0 -2.155965 3.902524 -2.146695 36 1 0 -0.652178 4.428476 -2.920594 37 1 0 -1.986985 5.695385 -4.628236 38 1 0 -2.927412 3.943502 -5.967978 39 1 0 -1.323153 2.025953 -2.928498 40 1 0 -3.158543 -0.344555 -3.465463 41 1 0 -1.245233 -1.444044 -2.339962 42 1 0 -2.383315 -0.849234 -1.163576 43 1 0 -0.907523 1.153653 -0.737591 44 1 0 0.240251 0.553474 -1.924263 45 1 0 0.967062 -0.063084 0.390777 46 1 0 -0.556026 -0.923135 0.662652 47 1 0 0.600297 -1.527864 -0.532955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531630 0.000000 3 C 2.547142 1.531261 0.000000 4 C 3.929214 2.587665 1.505823 0.000000 5 C 4.552446 3.036260 2.562404 1.348143 0.000000 6 B 6.118208 4.600185 4.022254 2.591959 1.565821 7 C 7.042760 5.606398 4.645277 3.150360 2.734951 8 C 7.371787 6.005733 5.038260 3.683099 3.413203 9 H 6.567033 5.270722 4.348158 3.164667 3.057242 10 H 8.054330 6.649791 5.855232 4.501973 3.973234 11 H 8.015235 6.732845 5.605046 4.328054 4.308094 12 C 8.441481 6.993631 6.052264 4.561994 4.059286 13 C 9.451392 8.075538 6.954977 5.523554 5.281545 14 H 10.405217 9.015611 7.924936 6.487105 6.175968 15 H 9.204499 7.921179 6.666060 5.337128 5.361094 16 H 9.728257 8.358760 7.249654 5.834099 5.586745 17 C 8.524424 7.119303 6.229029 4.833256 4.362204 18 H 9.592024 8.189327 7.317220 5.929383 5.425000 19 H 8.051403 6.628593 5.937528 4.594555 3.930253 20 H 8.231422 6.923454 5.895049 4.610468 4.437872 21 H 8.946815 7.448963 6.671973 5.167565 4.421243 22 H 6.657382 5.321981 4.151047 2.745725 2.798460 23 C 7.011334 5.488439 5.272124 3.990332 2.718806 24 C 6.894915 5.451753 5.458061 4.389177 3.171221 25 H 7.127145 5.719962 5.544570 4.450189 3.435561 26 H 7.762606 6.358417 6.492325 5.463372 4.211454 27 H 6.008822 4.630827 4.875324 4.052429 2.886575 28 C 7.261285 5.796582 5.853009 4.747777 3.441247 29 C 8.063164 6.620774 6.498977 5.328264 4.189013 30 H 8.567605 7.196468 7.234027 6.184272 5.052488 31 H 8.911586 7.431154 7.157890 5.859561 4.752517 32 H 7.564284 6.156868 5.904457 4.761825 3.804552 33 C 6.219913 4.871862 5.267724 4.501781 3.284342 34 H 6.845894 5.614257 6.138405 5.476913 4.321230 35 H 5.473518 4.132932 4.450128 3.766545 2.723201 36 H 5.833726 4.539563 5.138494 4.529219 3.326881 37 H 8.056292 6.620748 6.786738 5.711701 4.374210 38 H 8.043369 6.515189 6.165819 4.788044 3.621876 39 H 4.141523 2.626590 2.754039 2.072254 1.090432 40 H 4.731450 3.541234 2.185148 1.091379 2.103044 41 H 2.766698 2.165040 1.102801 2.123304 3.255541 42 H 2.766705 2.165084 1.102967 2.124014 3.261478 43 H 2.162648 1.097904 2.160071 2.835350 2.970063 44 H 2.162713 1.097933 2.159851 2.834689 2.963456 45 H 1.095602 2.182088 3.501141 4.757365 5.156353 46 H 1.096994 2.183680 2.816072 4.238057 5.000844 47 H 1.096993 2.183614 2.815793 4.237528 4.996836 6 7 8 9 10 6 B 0.000000 7 C 1.608446 0.000000 8 C 2.570822 1.555928 0.000000 9 H 2.717678 2.206067 1.094537 0.000000 10 H 2.925665 2.210197 1.095356 1.766419 0.000000 11 H 3.535791 2.205353 1.095698 1.764548 1.762310 12 C 2.685217 1.550025 2.575359 3.531202 2.828531 13 C 4.044444 2.574463 2.979991 4.015827 3.252725 14 H 4.857954 3.523455 4.017430 5.077419 4.140608 15 H 4.367579 2.823340 3.258951 4.144215 3.822897 16 H 4.361493 2.878408 2.683905 3.725873 2.753985 17 C 3.179116 2.540121 3.927220 4.736732 4.290554 18 H 4.173644 3.504083 4.750986 5.655239 4.975556 19 H 2.823953 2.792633 4.282335 4.949539 4.588277 20 H 3.561256 2.807789 4.200753 4.902873 4.794884 21 H 2.884392 2.165600 2.877728 3.848762 2.702031 22 H 2.205935 1.103324 2.138146 2.533579 3.069328 23 C 1.609932 2.831543 3.662544 3.936377 3.557092 24 C 2.585561 3.904722 5.013840 5.233757 5.053367 25 H 2.808774 3.839592 5.181226 5.513733 5.364041 26 H 3.552580 4.793473 5.825565 6.101257 5.702620 27 H 2.880818 4.383843 5.419289 5.428219 5.561162 28 C 2.715894 3.916424 4.221697 4.284166 3.822380 29 C 3.295426 3.981488 3.752557 3.864577 3.024889 30 H 4.326322 5.057081 4.695355 4.700186 3.900434 31 H 3.559957 3.907627 3.718477 4.119796 2.844239 32 H 3.070923 3.563887 3.005489 2.936607 2.334176 33 C 3.285530 4.700812 4.894935 4.610257 4.667459 34 H 4.312607 5.636487 5.644102 5.320951 5.272351 35 H 3.046969 4.364632 4.379214 3.887397 4.297532 36 H 3.569937 5.131230 5.581367 5.302670 5.489750 37 H 3.601510 4.767061 5.175318 5.337609 4.691355 38 H 2.222806 2.867581 3.707885 4.254458 3.441437 39 H 2.296296 3.711914 4.313536 3.879342 4.713119 40 H 2.799083 2.753087 3.260653 2.876868 4.241254 41 H 4.601385 5.082938 5.658702 5.089759 6.560976 42 H 4.612912 5.010132 5.094739 4.265064 5.935523 43 H 4.455333 5.553576 5.750845 4.938444 6.255201 44 H 4.443256 5.619805 6.260035 5.671761 6.856405 45 H 6.700333 7.781101 8.117127 7.308537 8.708305 46 H 6.542622 7.317175 7.437514 6.538249 8.134733 47 H 6.534290 7.367879 7.840747 7.112439 8.608996 11 12 13 14 15 11 H 0.000000 12 C 2.858450 0.000000 13 C 2.668406 1.537751 0.000000 14 H 3.716775 2.181173 1.096914 0.000000 15 H 2.748795 2.187619 1.098767 1.770129 0.000000 16 H 2.178495 2.199789 1.094532 1.766386 1.771962 17 C 4.223760 1.537189 2.506836 2.700620 2.807949 18 H 4.940806 2.188778 2.734616 2.466723 3.143799 19 H 4.807734 2.195525 3.478750 3.715234 3.823771 20 H 4.350773 2.182813 2.779437 3.060203 2.632352 21 H 3.315014 1.100784 2.140998 2.503315 3.068604 22 H 2.437348 2.134217 2.812499 3.781080 2.619302 23 C 4.668830 3.261293 4.745961 5.321866 5.338793 24 C 5.973631 4.188735 5.725949 6.176907 6.214015 25 H 6.021485 3.906345 5.400348 5.761979 5.792607 26 H 6.789914 4.868895 6.379678 6.703542 6.979823 27 H 6.412633 4.955119 6.480271 7.031413 6.854508 28 C 5.288651 4.477557 5.827411 6.429201 6.504009 29 C 4.724439 4.489815 5.557958 6.179623 6.324655 30 H 5.625556 5.562573 6.572688 7.163196 7.362223 31 H 4.563104 4.043931 4.991229 5.474893 5.880602 32 H 3.963162 4.346523 5.277429 6.044370 5.927436 33 C 5.986835 5.599796 6.948436 7.669391 7.477224 34 H 6.715330 6.491115 7.783624 8.483403 8.371624 35 H 5.440475 5.507323 6.757765 7.594628 7.168965 36 H 6.670882 6.000950 7.439331 8.126159 7.905706 37 H 6.208882 5.066502 6.432981 6.889857 7.192629 38 H 4.592947 2.763171 4.190471 4.598251 4.943648 39 H 5.275290 4.945124 6.255788 7.106917 6.405651 40 H 3.670952 4.107971 4.830258 5.816819 4.488095 41 H 6.115509 6.358705 7.193885 8.109253 6.776803 42 H 5.532592 6.484636 7.213779 8.241135 6.864617 43 H 6.555141 6.987455 8.095367 9.058788 8.057376 44 H 7.058094 6.869620 8.077351 8.937797 7.981875 45 H 8.837958 9.158761 10.257483 11.193067 10.084936 46 H 7.995920 8.785283 9.676203 10.680462 9.386392 47 H 8.416159 8.691090 9.660955 10.577198 9.321099 16 17 18 19 20 16 H 0.000000 17 C 3.478449 0.000000 18 H 3.727488 1.096696 0.000000 19 H 4.349360 1.095122 1.768573 0.000000 20 H 3.813252 1.098321 1.769994 1.769831 0.000000 21 H 2.481220 2.150252 2.500317 2.512751 3.072553 22 H 3.265542 2.697068 3.714512 3.046085 2.506835 23 C 5.049380 3.578785 4.315272 2.930892 4.295980 24 C 6.236396 3.925943 4.576006 2.950021 4.528878 25 H 6.078478 3.266729 3.867987 2.195681 3.769482 26 H 6.863025 4.576120 5.030258 3.589090 5.300303 27 H 6.970276 4.703836 5.457392 3.735818 5.131427 28 C 5.884595 5.053690 5.726573 4.470969 5.805598 29 C 5.334062 5.460932 6.069584 5.157820 6.255044 30 H 6.267738 6.534089 7.101421 6.200168 7.346516 31 H 4.736362 5.068682 5.517980 4.888527 5.963877 32 H 4.949545 5.482742 6.202035 5.313150 6.142560 33 C 6.991815 6.121527 6.922477 5.472979 6.701917 34 H 7.726871 7.096120 7.845428 6.465501 7.729927 35 H 6.744648 6.147124 7.050908 5.614623 6.595994 36 H 7.622848 6.264425 7.067606 5.473956 6.778715 37 H 6.536024 5.477509 5.996127 4.801313 6.324809 38 H 4.505243 3.120918 3.646649 2.607427 4.038554 39 H 6.544290 5.163245 6.179968 4.559005 5.315220 40 H 5.153141 4.436699 5.514776 4.440009 4.066500 41 H 7.607932 6.320566 7.374684 6.054650 5.818861 42 H 7.378225 6.848022 7.938932 6.688507 6.490708 43 H 8.260498 7.298886 8.366246 6.803362 7.247858 44 H 8.467931 6.801928 7.827955 6.175556 6.647386 45 H 10.528706 9.220025 10.270425 8.653145 9.004165 46 H 9.855744 9.016317 10.103600 8.645787 8.702144 47 H 10.031471 8.615849 9.659142 8.157169 8.204870 21 22 23 24 25 21 H 0.000000 22 H 3.043320 0.000000 23 C 2.931376 3.647630 0.000000 24 C 3.990201 4.454301 1.551172 0.000000 25 H 3.889098 4.210838 2.207410 1.096560 0.000000 26 H 4.468489 5.438770 2.193888 1.098544 1.767161 27 H 4.883550 4.785151 2.216355 1.094919 1.759354 28 C 3.946612 4.816615 1.566413 2.546923 3.516311 29 C 3.828822 4.998701 2.584140 3.920613 4.753710 30 H 4.849575 6.059109 3.530982 4.699366 5.624207 31 H 3.199710 4.998385 2.786485 4.156569 4.835413 32 H 3.887361 4.502206 2.929859 4.376657 5.125834 33 C 5.260602 5.406569 2.619056 3.144714 4.176500 34 H 6.045292 6.394444 3.554079 4.073616 5.145636 35 H 5.333971 4.951989 2.951783 3.661376 4.563037 36 H 5.743234 5.712518 2.862616 2.811536 3.825197 37 H 4.391614 5.688770 2.140476 2.643943 3.638625 38 H 2.151607 3.800346 1.099822 2.131694 2.490209 39 H 5.156314 3.874516 2.878774 3.031732 3.515821 40 H 4.880632 2.047543 4.369519 4.910765 4.813513 41 H 7.092235 4.403637 5.877674 5.888363 5.783002 42 H 7.124749 4.486645 5.954199 6.342597 6.477617 43 H 7.311233 5.458798 5.207163 5.348287 5.812327 44 H 7.279206 5.390039 5.118753 4.795938 5.019283 45 H 9.575274 7.496564 7.392883 7.164223 7.486898 46 H 9.313185 6.906254 7.549874 7.624083 7.889964 47 H 9.287824 6.851551 7.488680 7.244382 7.320974 26 27 28 29 30 26 H 0.000000 27 H 1.768506 0.000000 28 C 2.739059 2.872239 0.000000 29 C 4.114175 4.345597 1.535685 0.000000 30 H 4.728133 5.027678 2.179246 1.096964 0.000000 31 H 4.266269 4.810772 2.190386 1.096516 1.771687 32 H 4.798422 4.687219 2.190823 1.095699 1.764071 33 C 3.431197 2.894830 1.537248 2.510827 2.751041 34 H 4.149667 3.839357 2.174759 2.735308 2.517832 35 H 4.198388 3.322766 2.192030 2.782576 3.123608 36 H 3.058444 2.250687 2.199358 3.483643 3.757105 37 H 2.369791 3.075908 1.102249 2.131357 2.442646 38 H 2.460107 3.072645 2.130640 2.711073 3.677079 39 H 3.958333 2.424256 3.263836 4.243832 4.948577 40 H 5.999061 4.772573 5.281971 5.675072 6.606443 41 H 6.937595 5.318184 6.649642 7.373075 8.168747 42 H 7.376173 5.815235 6.413375 6.842263 7.528275 43 H 6.185245 4.546338 5.233538 5.954017 6.414368 44 H 5.650336 3.884368 5.523047 6.562175 7.161423 45 H 7.925657 6.190247 7.487717 8.363448 8.762654 46 H 8.521165 6.799983 7.723677 8.347452 8.817145 47 H 8.138277 6.373128 7.924162 8.794794 9.378681 31 32 33 34 35 31 H 0.000000 32 H 1.772908 0.000000 33 C 3.480313 2.773085 0.000000 34 H 3.748232 3.090062 1.096951 0.000000 35 H 3.798338 2.594796 1.096522 1.768507 0.000000 36 H 4.350570 3.798469 1.095179 1.766109 1.771135 37 H 2.507593 3.063165 2.134164 2.445603 3.066097 38 H 2.460243 3.191372 3.502986 4.295482 3.898592 39 H 4.972564 4.000490 2.691056 3.690857 2.196887 40 H 6.044906 5.035854 5.280984 6.261473 4.558727 41 H 7.953988 6.821146 6.161215 7.082392 5.427023 42 H 7.513239 6.104199 5.802071 6.582897 4.857717 43 H 6.852655 5.471670 4.151654 4.771048 3.331738 44 H 7.337274 6.267905 4.644508 5.445157 4.124010 45 H 9.274733 7.951637 6.298962 6.804385 5.649611 46 H 9.208081 7.729255 6.674776 7.237381 5.808547 47 H 9.576871 8.316154 6.994298 7.701827 6.300020 36 37 38 39 40 36 H 0.000000 37 H 2.510540 0.000000 38 H 3.833855 2.397584 0.000000 39 H 2.494471 4.098111 3.935617 0.000000 40 H 5.418540 6.261427 4.970255 3.045701 0.000000 41 H 5.930880 7.533780 6.709537 3.520415 2.477173 42 H 5.825647 7.415725 6.807983 3.536324 2.480799 43 H 3.944004 6.076981 6.262600 2.394521 3.840964 44 H 4.099359 6.221840 6.154511 2.370846 3.838431 45 H 5.810441 8.190045 8.464834 4.541667 5.654240 46 H 6.441167 8.593366 8.559958 4.709773 4.914182 47 H 6.538157 8.697165 8.480569 4.697648 4.912098 41 42 43 44 45 41 H 0.000000 42 H 1.741526 0.000000 43 H 3.070776 2.524080 0.000000 44 H 2.523796 3.070721 1.756641 0.000000 45 H 3.776008 3.776118 2.503543 2.503559 0.000000 46 H 3.124426 2.584484 2.529284 3.083271 1.770141 47 H 2.584237 3.124125 3.083168 2.529296 1.770135 46 47 46 H 0.000000 47 H 1.769818 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.583534 -0.846111 -0.041661 2 6 0 4.103061 -0.458576 -0.104162 3 6 0 3.174681 -1.636597 0.204286 4 6 0 1.694242 -1.363539 0.169054 5 6 0 1.078003 -0.198163 -0.113144 6 5 0 -0.471538 0.023415 -0.153447 7 6 0 -1.439387 -1.135926 0.399990 8 6 0 -1.511734 -1.025963 1.950339 9 1 0 -0.515274 -0.927001 2.392249 10 1 0 -2.101617 -0.159806 2.269110 11 1 0 -1.978309 -1.913489 2.392109 12 6 0 -2.847024 -1.225374 -0.242766 13 6 0 -3.747186 -2.276613 0.427521 14 1 0 -4.713241 -2.343725 -0.087700 15 1 0 -3.284763 -3.272691 0.391704 16 1 0 -3.951029 -2.040243 1.476605 17 6 0 -2.740629 -1.533907 -1.744911 18 1 0 -3.730774 -1.572590 -2.214866 19 1 0 -2.151109 -0.779704 -2.276828 20 1 0 -2.259309 -2.507454 -1.908759 21 1 0 -3.342916 -0.249192 -0.129256 22 1 0 -0.950129 -2.102359 0.190328 23 6 0 -1.013505 1.428836 -0.721730 24 6 0 -0.483325 1.650942 -2.162463 25 1 0 -0.758983 0.825661 -2.829823 26 1 0 -0.903380 2.570751 -2.591770 27 1 0 0.607398 1.738483 -2.201264 28 6 0 -0.745002 2.709614 0.139178 29 6 0 -1.498614 2.696620 1.477173 30 1 0 -1.412279 3.668251 1.978980 31 1 0 -2.565628 2.486803 1.336453 32 1 0 -1.093744 1.942812 2.161578 33 6 0 0.738036 3.030159 0.386117 34 1 0 0.836482 3.996829 0.895194 35 1 0 1.213631 2.273635 1.021602 36 1 0 1.309554 3.092296 -0.546043 37 1 0 -1.157535 3.546756 -0.447305 38 1 0 -2.108455 1.376005 -0.810618 39 1 0 1.730951 0.641148 -0.354509 40 1 0 1.082802 -2.239555 0.392317 41 1 0 3.384914 -2.463382 -0.494568 42 1 0 3.421877 -2.049605 1.196684 43 1 0 3.906120 0.355934 0.605189 44 1 0 3.868743 -0.061698 -1.100676 45 1 0 6.227843 0.011213 -0.265729 46 1 0 5.856320 -1.216368 0.954277 47 1 0 5.818619 -1.637204 -0.764365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5408919 0.2900245 0.2322206 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1150.1396994347 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.75D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999857 0.011352 -0.005278 0.011348 Ang= 1.94 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999796 -0.000862 -0.004048 0.019765 Ang= -2.31 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) = -615.123229954 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0102 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 0.000084710 -0.000064644 0.000097886 2 6 0.000022367 0.000129057 -0.000011679 3 6 -0.000107984 -0.000088926 -0.000205705 4 6 -0.000042154 -0.000853169 -0.000099375 5 6 0.000739818 -0.000356041 -0.001503613 6 5 -0.001158835 0.002162150 0.003192137 7 6 0.000891635 -0.000847337 0.000166678 8 6 0.001073807 -0.000093953 -0.000076624 9 1 0.000427245 -0.000010357 0.000681132 10 1 0.000308136 0.000923243 -0.000313016 11 1 0.000585145 -0.000259240 0.000600711 12 6 -0.000280558 -0.000465552 -0.000790343 13 6 -0.000428022 0.000262718 -0.000738579 14 1 -0.000013422 -0.000109147 -0.000046782 15 1 0.000052586 0.000055708 0.000112505 16 1 -0.000151533 -0.000067012 -0.000683894 17 6 -0.000022520 0.000585858 -0.000308461 18 1 0.000103072 0.000051616 -0.000045615 19 1 0.000181114 -0.000152311 -0.000153107 20 1 -0.000119508 0.000085152 0.000146062 21 1 -0.000105369 -0.000366249 -0.000077007 22 1 -0.000957494 0.000191091 -0.000048931 23 6 0.000074360 -0.000471230 -0.000612245 24 6 -0.000014998 -0.000660653 -0.000805929 25 1 0.000304069 0.000244941 -0.000006958 26 1 0.000026441 0.000016066 -0.000007587 27 1 -0.000258682 -0.000352993 0.000234253 28 6 -0.000148674 -0.000326440 0.000796483 29 6 -0.000040646 0.000119924 -0.000653473 30 1 -0.000059094 0.000140334 -0.000187483 31 1 -0.000238706 -0.000101147 -0.000073848 32 1 -0.000366745 -0.000749891 0.000143355 33 6 -0.000156779 0.000544299 0.000899968 34 1 0.000057525 0.000146403 -0.000145576 35 1 -0.000031650 0.001480130 -0.000062539 36 1 0.000127981 0.000130291 0.000229323 37 1 0.000183861 -0.000247784 -0.000002898 38 1 -0.000285333 0.000325057 0.000454910 39 1 -0.000056480 -0.000888659 -0.000582661 40 1 -0.000318426 -0.000120609 0.000438312 41 1 -0.000054719 0.000019329 0.000059422 42 1 0.000032388 0.000083116 -0.000196469 43 1 0.000059870 0.000030016 -0.000026506 44 1 0.000013260 0.000004948 0.000099943 45 1 0.000039699 -0.000019714 0.000052874 46 1 0.000013500 -0.000026758 0.000033157 47 1 0.000015744 -0.000031631 0.000027792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192137 RMS 0.000523836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004345421 RMS 0.000799653 Search for a local minimum. Step number 8 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 DE= -4.35D-04 DEPred=-7.66D-04 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 6.0000D-01 1.0377D+00 Trust test= 5.69D-01 RLast= 3.46D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00240 0.00244 Eigenvalues --- 0.00285 0.00374 0.00740 0.00951 0.01519 Eigenvalues --- 0.01629 0.01860 0.03066 0.03224 0.03411 Eigenvalues --- 0.03427 0.03435 0.03542 0.04151 0.04548 Eigenvalues --- 0.04685 0.04727 0.04857 0.04942 0.05067 Eigenvalues --- 0.05100 0.05213 0.05229 0.05300 0.05309 Eigenvalues --- 0.05318 0.05331 0.05373 0.05384 0.05388 Eigenvalues --- 0.05390 0.05408 0.05446 0.05461 0.05482 Eigenvalues --- 0.05511 0.05919 0.06055 0.08264 0.09971 Eigenvalues --- 0.12169 0.13274 0.14492 0.15243 0.15729 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16023 0.16033 0.16065 0.16121 Eigenvalues --- 0.16811 0.17082 0.17201 0.18052 0.18663 Eigenvalues --- 0.19407 0.20535 0.21409 0.21892 0.22072 Eigenvalues --- 0.22243 0.23684 0.25548 0.26054 0.27165 Eigenvalues --- 0.27847 0.28175 0.28302 0.28465 0.28509 Eigenvalues --- 0.28519 0.28519 0.28519 0.28583 0.29079 Eigenvalues --- 0.31388 0.32113 0.33284 0.34418 0.34653 Eigenvalues --- 0.34783 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34993 Eigenvalues --- 0.35298 0.35558 0.35800 0.48305 0.67010 RFO step: Lambda=-7.31824339D-04 EMin= 2.34606402D-03 Quartic linear search produced a step of -0.37579. Iteration 1 RMS(Cart)= 0.08909646 RMS(Int)= 0.00149653 Iteration 2 RMS(Cart)= 0.00299684 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00001630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89436 0.00030 0.00113 -0.00107 0.00006 2.89442 R2 2.07039 0.00004 0.00005 0.00009 0.00014 2.07053 R3 2.07302 0.00002 -0.00007 0.00030 0.00023 2.07324 R4 2.07302 0.00002 -0.00007 0.00031 0.00024 2.07325 R5 2.89366 0.00032 0.00069 -0.00034 0.00035 2.89401 R6 2.07474 -0.00001 -0.00025 0.00051 0.00026 2.07500 R7 2.07479 -0.00006 -0.00025 0.00044 0.00020 2.07499 R8 2.84559 -0.00001 -0.00039 0.00066 0.00027 2.84587 R9 2.08399 -0.00006 -0.00049 0.00089 0.00040 2.08439 R10 2.08431 -0.00018 -0.00052 0.00074 0.00022 2.08452 R11 2.54762 0.00100 -0.00111 0.00436 0.00325 2.55087 R12 2.06241 0.00010 0.00069 -0.00163 -0.00095 2.06146 R13 2.95897 -0.00010 -0.00029 0.00130 0.00101 2.95999 R14 2.06062 -0.00074 0.00148 -0.00348 -0.00200 2.05862 R15 3.03952 -0.00061 -0.00362 0.00966 0.00604 3.04557 R16 3.04233 -0.00015 -0.00564 0.01073 0.00509 3.04742 R17 2.94028 -0.00116 0.00007 -0.00006 0.00001 2.94029 R18 2.92912 0.00262 0.00116 0.00576 0.00692 2.93604 R19 2.08498 -0.00031 -0.00070 0.00107 0.00037 2.08535 R20 2.06838 0.00075 0.00053 -0.00055 -0.00002 2.06835 R21 2.06992 0.00082 0.00117 -0.00034 0.00083 2.07075 R22 2.07057 -0.00045 -0.00044 -0.00008 -0.00052 2.07005 R23 2.90593 0.00081 0.00238 -0.00142 0.00096 2.90688 R24 2.90487 0.00013 -0.00118 0.00331 0.00213 2.90700 R25 2.08018 -0.00035 -0.00060 0.00057 -0.00003 2.08015 R26 2.07287 0.00003 -0.00005 0.00019 0.00014 2.07301 R27 2.07637 -0.00004 -0.00028 0.00055 0.00027 2.07664 R28 2.06837 -0.00026 -0.00020 -0.00010 -0.00030 2.06807 R29 2.07246 0.00003 -0.00007 0.00035 0.00027 2.07273 R30 2.06948 0.00007 0.00218 -0.00483 -0.00265 2.06683 R31 2.07552 -0.00008 -0.00013 0.00023 0.00010 2.07562 R32 2.93129 0.00031 -0.00000 0.00130 0.00130 2.93259 R33 2.96009 0.00152 -0.00446 0.01040 0.00595 2.96604 R34 2.07836 -0.00013 0.00135 -0.00321 -0.00187 2.07650 R35 2.07220 -0.00014 -0.00020 -0.00005 -0.00025 2.07195 R36 2.07595 0.00003 0.00011 0.00002 0.00013 2.07607 R37 2.06910 0.00011 0.00018 -0.00005 0.00013 2.06922 R38 2.90202 0.00037 0.00111 -0.00024 0.00087 2.90289 R39 2.90498 0.00054 0.00056 0.00013 0.00069 2.90567 R40 2.08295 -0.00011 -0.00028 0.00055 0.00028 2.08322 R41 2.07296 0.00003 -0.00001 0.00017 0.00016 2.07312 R42 2.07211 0.00017 0.00014 0.00022 0.00036 2.07247 R43 2.07057 0.00077 0.00090 0.00005 0.00095 2.07152 R44 2.07294 0.00005 -0.00015 0.00045 0.00030 2.07324 R45 2.07213 -0.00108 0.00179 -0.00465 -0.00286 2.06927 R46 2.06959 0.00006 0.00029 -0.00010 0.00019 2.06978 A1 1.94132 0.00006 0.00044 -0.00067 -0.00024 1.94109 A2 1.94208 0.00003 -0.00002 0.00021 0.00019 1.94227 A3 1.94198 0.00003 0.00002 0.00022 0.00024 1.94223 A4 1.87921 -0.00005 -0.00019 0.00012 -0.00007 1.87914 A5 1.87921 -0.00005 -0.00018 0.00013 -0.00005 1.87915 A6 1.87698 -0.00004 -0.00009 0.00001 -0.00008 1.87690 A7 1.96401 -0.00001 -0.00034 0.00016 -0.00018 1.96384 A8 1.91212 -0.00000 -0.00009 -0.00004 -0.00013 1.91199 A9 1.91218 -0.00004 -0.00023 -0.00012 -0.00034 1.91183 A10 1.90905 0.00002 0.00026 -0.00028 -0.00001 1.90903 A11 1.90872 0.00006 0.00036 -0.00030 0.00006 1.90878 A12 1.85455 -0.00003 0.00006 0.00059 0.00065 1.85520 A13 2.03963 0.00045 -0.00002 0.00238 0.00236 2.04199 A14 1.91085 -0.00012 0.00037 -0.00102 -0.00065 1.91020 A15 1.91074 -0.00005 0.00019 -0.00105 -0.00086 1.90988 A16 1.88446 -0.00010 0.00052 -0.00174 -0.00122 1.88324 A17 1.88525 -0.00027 -0.00053 -0.00141 -0.00194 1.88331 A18 1.82009 0.00004 -0.00061 0.00295 0.00234 1.82244 A19 2.22818 0.00012 -0.00049 0.00205 0.00158 2.22975 A20 1.98282 -0.00036 -0.00116 -0.00100 -0.00215 1.98067 A21 2.07212 0.00024 0.00168 -0.00112 0.00057 2.07269 A22 2.18960 -0.00030 0.00481 -0.00411 0.00070 2.19030 A23 2.02414 -0.00021 -0.00036 -0.00170 -0.00206 2.02208 A24 2.06912 0.00050 -0.00445 0.00580 0.00135 2.07047 A25 2.07672 -0.00110 0.00968 -0.01607 -0.00647 2.07026 A26 2.05529 0.00362 -0.00206 0.00585 0.00371 2.05900 A27 2.15090 -0.00250 -0.00757 0.01068 0.00303 2.15393 A28 1.89641 -0.00330 -0.00403 -0.00767 -0.01168 1.88472 A29 2.03238 0.00053 -0.00199 0.00844 0.00644 2.03882 A30 1.87459 0.00101 0.00307 -0.00147 0.00160 1.87619 A31 1.95524 0.00265 0.00167 -0.00193 -0.00023 1.95501 A32 1.84613 0.00006 -0.00037 0.00564 0.00528 1.85141 A33 1.84768 -0.00092 0.00210 -0.00282 -0.00073 1.84695 A34 1.94588 -0.00029 -0.00002 0.00125 0.00124 1.94712 A35 1.95078 -0.00073 -0.00332 0.00214 -0.00118 1.94959 A36 1.94367 0.00031 0.00343 -0.00358 -0.00015 1.94352 A37 1.87683 0.00032 -0.00082 -0.00005 -0.00086 1.87598 A38 1.87352 -0.00008 0.00017 -0.00201 -0.00183 1.87169 A39 1.86906 0.00054 0.00056 0.00224 0.00279 1.87185 A40 1.97175 0.00160 0.00383 -0.00022 0.00361 1.97537 A41 1.93258 -0.00044 -0.00115 0.00386 0.00272 1.93531 A42 1.89143 -0.00029 0.00064 -0.00213 -0.00149 1.88994 A43 1.90631 -0.00084 -0.00041 -0.00462 -0.00504 1.90127 A44 1.87296 -0.00028 -0.00257 0.00386 0.00128 1.87424 A45 1.88593 0.00022 -0.00055 -0.00074 -0.00129 1.88464 A46 1.93118 -0.00006 -0.00142 0.00136 -0.00006 1.93112 A47 1.93817 -0.00024 -0.00159 0.00197 0.00038 1.93855 A48 1.95970 0.00074 0.00436 -0.00343 0.00093 1.96063 A49 1.87536 0.00003 0.00009 -0.00058 -0.00048 1.87487 A50 1.87485 -0.00038 -0.00174 0.00105 -0.00069 1.87416 A51 1.88115 -0.00012 0.00017 -0.00033 -0.00017 1.88098 A52 1.94265 0.00010 0.00008 -0.00019 -0.00010 1.94254 A53 1.95376 0.00041 0.00015 0.00359 0.00373 1.95749 A54 1.93267 -0.00036 -0.00163 0.00062 -0.00101 1.93166 A55 1.87776 -0.00021 0.00061 -0.00231 -0.00170 1.87606 A56 1.87597 0.00010 -0.00058 0.00139 0.00082 1.87679 A57 1.87768 -0.00006 0.00143 -0.00335 -0.00191 1.87577 A58 1.91536 -0.00167 -0.00069 -0.00057 -0.00126 1.91410 A59 2.05113 0.00159 -0.00202 0.00729 0.00529 2.05642 A60 1.89837 -0.00011 0.00136 -0.00558 -0.00420 1.89416 A61 1.91220 0.00144 0.00587 -0.00502 0.00084 1.91304 A62 1.84636 0.00061 -0.00059 0.00809 0.00748 1.85384 A63 1.82797 -0.00194 -0.00404 -0.00400 -0.00804 1.81993 A64 1.95151 0.00055 0.00247 -0.00117 0.00130 1.95280 A65 1.93068 0.00006 0.00091 -0.00164 -0.00073 1.92996 A66 1.96584 -0.00060 -0.00296 0.00277 -0.00019 1.96565 A67 1.87151 -0.00024 -0.00052 0.00046 -0.00005 1.87146 A68 1.86401 -0.00005 -0.00030 -0.00023 -0.00054 1.86347 A69 1.87561 0.00028 0.00039 -0.00021 0.00018 1.87579 A70 1.96906 -0.00287 -0.00491 -0.00193 -0.00680 1.96226 A71 2.00882 0.00435 0.00279 0.00716 0.00992 2.01874 A72 1.83839 -0.00078 -0.00050 -0.00168 -0.00215 1.83623 A73 1.91265 -0.00083 0.00350 -0.00735 -0.00384 1.90881 A74 1.86121 0.00124 -0.00155 0.00664 0.00510 1.86631 A75 1.86311 -0.00119 0.00037 -0.00239 -0.00202 1.86109 A76 1.93098 0.00015 0.00283 -0.00361 -0.00078 1.93020 A77 1.94694 0.00014 0.00032 -0.00003 0.00030 1.94724 A78 1.94842 -0.00022 -0.00259 0.00348 0.00089 1.94931 A79 1.88050 -0.00012 -0.00046 0.00022 -0.00024 1.88026 A80 1.86978 0.00019 0.00065 0.00033 0.00097 1.87075 A81 1.88398 -0.00013 -0.00076 -0.00040 -0.00116 1.88282 A82 1.92291 -0.00048 -0.00193 0.00079 -0.00114 1.92177 A83 1.94730 0.00028 0.00124 -0.00104 0.00020 1.94750 A84 1.95903 0.00047 0.00094 0.00061 0.00155 1.96058 A85 1.87560 -0.00024 -0.00065 -0.00035 -0.00100 1.87460 A86 1.87357 -0.00013 -0.00061 0.00027 -0.00033 1.87324 A87 1.88187 0.00006 0.00092 -0.00030 0.00062 1.88249 D1 3.14133 0.00000 0.00006 -0.00013 -0.00006 3.14127 D2 -1.01410 0.00003 0.00010 -0.00040 -0.00030 -1.01440 D3 1.01396 -0.00003 -0.00001 0.00023 0.00022 1.01418 D4 -1.04664 0.00001 0.00010 -0.00029 -0.00019 -1.04683 D5 1.08111 0.00003 0.00014 -0.00056 -0.00042 1.08069 D6 3.10918 -0.00003 0.00003 0.00007 0.00010 3.10927 D7 1.04619 -0.00000 -0.00002 0.00002 0.00000 1.04619 D8 -3.10924 0.00002 0.00002 -0.00026 -0.00023 -3.10948 D9 -1.08118 -0.00003 -0.00009 0.00037 0.00028 -1.08089 D10 -3.14106 -0.00006 -0.00134 0.00005 -0.00129 3.14084 D11 -0.99260 0.00005 -0.00034 -0.00135 -0.00170 -0.99430 D12 0.99269 0.00000 -0.00077 0.00105 0.00028 0.99297 D13 1.01264 -0.00007 -0.00118 0.00019 -0.00099 1.01165 D14 -3.12209 0.00004 -0.00018 -0.00122 -0.00140 -3.12349 D15 -1.13680 -0.00000 -0.00061 0.00118 0.00057 -1.13623 D16 -1.01173 -0.00008 -0.00160 -0.00020 -0.00180 -1.01353 D17 1.13673 0.00003 -0.00061 -0.00160 -0.00221 1.13452 D18 3.12202 -0.00002 -0.00103 0.00079 -0.00024 3.12178 D19 0.00899 -0.00008 -0.00443 0.00602 0.00158 0.01058 D20 3.13730 0.00011 0.00170 0.00045 0.00215 3.13945 D21 -2.15300 -0.00017 -0.00534 0.00708 0.00174 -2.15126 D22 0.97531 0.00001 0.00078 0.00151 0.00230 0.97761 D23 2.17149 -0.00003 -0.00463 0.00519 0.00055 2.17204 D24 -0.98339 0.00015 0.00149 -0.00038 0.00111 -0.98228 D25 3.12658 -0.00024 -0.00142 0.00209 0.00066 3.12724 D26 0.01262 0.00003 -0.00125 0.00270 0.00144 0.01406 D27 -0.00113 -0.00043 -0.00782 0.00791 0.00009 -0.00104 D28 -3.11509 -0.00015 -0.00765 0.00852 0.00087 -3.11422 D29 0.17894 -0.00074 -0.03218 0.00330 -0.02884 0.15011 D30 -2.98692 -0.00003 -0.02988 0.02397 -0.00595 -2.99288 D31 -2.99093 -0.00103 -0.03229 0.00256 -0.02969 -3.02062 D32 0.12639 -0.00032 -0.02999 0.02323 -0.00680 0.11959 D33 1.41981 -0.00008 -0.02180 0.04295 0.02114 1.44095 D34 -2.63645 0.00108 -0.02463 0.04031 0.01564 -2.62082 D35 -0.56967 0.00097 -0.02093 0.04091 0.01994 -0.54973 D36 -1.69610 -0.00092 -0.02431 0.02118 -0.00307 -1.69917 D37 0.53082 0.00024 -0.02713 0.01855 -0.00857 0.52225 D38 2.59760 0.00013 -0.02343 0.01914 -0.00427 2.59334 D39 0.99803 -0.00094 -0.03340 -0.04959 -0.08305 0.91498 D40 -1.20148 -0.00275 -0.03931 -0.04807 -0.08744 -1.28892 D41 3.01030 -0.00118 -0.03373 -0.04336 -0.07715 2.93315 D42 -2.16895 -0.00017 -0.03080 -0.02838 -0.05912 -2.22807 D43 1.91473 -0.00198 -0.03671 -0.02686 -0.06351 1.85121 D44 -0.15668 -0.00041 -0.03113 -0.02215 -0.05322 -0.20991 D45 -0.83569 0.00038 -0.00645 0.05217 0.04574 -0.78995 D46 1.26555 0.00008 -0.00978 0.05445 0.04468 1.31023 D47 -2.92783 0.00047 -0.00900 0.05630 0.04732 -2.88051 D48 -3.10577 0.00028 -0.00185 0.04866 0.04680 -3.05897 D49 -1.00453 -0.00002 -0.00518 0.05094 0.04574 -0.95879 D50 1.08527 0.00038 -0.00440 0.05279 0.04839 1.13365 D51 1.17238 0.00002 -0.00498 0.04971 0.04473 1.21711 D52 -3.00956 -0.00028 -0.00831 0.05199 0.04367 -2.96589 D53 -0.91976 0.00011 -0.00752 0.05384 0.04632 -0.87345 D54 -3.05343 0.00052 0.00088 -0.06359 -0.06270 -3.11613 D55 1.08518 0.00079 -0.00050 -0.06028 -0.06078 1.02440 D56 -0.98043 0.00096 0.00045 -0.06033 -0.05988 -1.04031 D57 -0.85572 -0.00127 -0.00498 -0.06888 -0.07385 -0.92958 D58 -3.00029 -0.00100 -0.00636 -0.06558 -0.07194 -3.07223 D59 1.21728 -0.00083 -0.00540 -0.06563 -0.07104 1.14625 D60 1.14837 -0.00040 -0.00335 -0.06477 -0.06811 1.08025 D61 -0.99620 -0.00013 -0.00473 -0.06146 -0.06620 -1.06240 D62 -3.06181 0.00003 -0.00377 -0.06151 -0.06530 -3.12711 D63 -3.09167 0.00033 0.00418 0.01837 0.02256 -3.06912 D64 -1.01063 0.00018 0.00235 0.01981 0.02216 -0.98847 D65 1.09691 0.00037 0.00445 0.01840 0.02286 1.11977 D66 -0.93256 0.00026 0.00508 0.01978 0.02486 -0.90770 D67 1.14848 0.00011 0.00325 0.02122 0.02447 1.17295 D68 -3.02717 0.00030 0.00536 0.01981 0.02516 -3.00200 D69 1.10781 -0.00008 0.00281 0.01859 0.02140 1.12921 D70 -3.09433 -0.00023 0.00098 0.02002 0.02100 -3.07333 D71 -0.98679 -0.00004 0.00309 0.01862 0.02170 -0.96509 D72 -3.11488 0.00052 -0.00050 0.00117 0.00067 -3.11421 D73 -1.01265 0.00061 0.00044 0.00055 0.00099 -1.01166 D74 1.08259 0.00056 0.00124 -0.00087 0.00037 1.08296 D75 0.98622 -0.00063 -0.00429 0.00205 -0.00224 0.98398 D76 3.08846 -0.00053 -0.00335 0.00143 -0.00192 3.08653 D77 -1.09949 -0.00058 -0.00255 0.00001 -0.00254 -1.10203 D78 -1.04592 0.00004 -0.00072 0.00036 -0.00036 -1.04629 D79 1.05631 0.00013 0.00022 -0.00026 -0.00004 1.05627 D80 -3.13164 0.00008 0.00102 -0.00168 -0.00066 -3.13230 D81 0.98505 -0.00081 0.00044 0.00665 0.00710 0.99215 D82 3.06964 -0.00071 0.00204 0.00536 0.00740 3.07704 D83 -1.11417 -0.00072 0.00116 0.00583 0.00700 -1.10717 D84 -3.02169 0.00110 0.00182 0.01190 0.01372 -3.00797 D85 -0.93711 0.00120 0.00342 0.01061 0.01403 -0.92308 D86 1.16227 0.00119 0.00255 0.01108 0.01362 1.17589 D87 -1.06004 -0.00018 -0.00049 0.00906 0.00857 -1.05147 D88 1.02454 -0.00008 0.00111 0.00777 0.00888 1.03342 D89 3.12392 -0.00009 0.00023 0.00824 0.00847 3.13239 D90 -1.15666 0.00012 0.00330 -0.02139 -0.01808 -1.17474 D91 1.05598 0.00017 0.00623 -0.02721 -0.02097 1.03502 D92 3.10294 0.00057 0.00790 -0.02735 -0.01945 3.08349 D93 2.92547 -0.00016 0.00060 -0.02204 -0.02143 2.90404 D94 -1.14507 -0.00011 0.00353 -0.02786 -0.02432 -1.16940 D95 0.90188 0.00029 0.00520 -0.02800 -0.02280 0.87908 D96 0.95184 -0.00053 0.00077 -0.02713 -0.02637 0.92547 D97 -3.11870 -0.00048 0.00371 -0.03295 -0.02926 3.13523 D98 -1.07175 -0.00008 0.00537 -0.03309 -0.02774 -1.09949 D99 -2.98813 0.00159 -0.00167 0.02108 0.01944 -2.96869 D100 -0.89501 0.00162 -0.00012 0.01890 0.01880 -0.87620 D101 1.21447 0.00139 -0.00266 0.02079 0.01815 1.23262 D102 1.03218 -0.00127 -0.00438 0.01913 0.01474 1.04692 D103 3.12530 -0.00124 -0.00283 0.01695 0.01411 3.13941 D104 -1.04840 -0.00147 -0.00537 0.01884 0.01345 -1.03495 D105 -0.97822 -0.00012 -0.00573 0.02205 0.01632 -0.96190 D106 1.11490 -0.00008 -0.00418 0.01987 0.01568 1.13059 D107 -3.05880 -0.00031 -0.00672 0.02176 0.01503 -3.04377 D108 3.02960 0.00047 -0.00782 0.00070 -0.00711 3.02249 D109 -1.17177 0.00004 -0.00911 0.00012 -0.00898 -1.18075 D110 0.94272 0.00065 -0.00635 -0.00059 -0.00693 0.93579 D111 -1.01251 -0.00063 -0.00918 -0.00252 -0.01171 -1.02422 D112 1.06931 -0.00106 -0.01048 -0.00310 -0.01358 1.05573 D113 -3.09939 -0.00045 -0.00772 -0.00380 -0.01153 -3.11092 D114 0.99667 -0.00023 -0.00904 0.00032 -0.00872 0.98795 D115 3.07849 -0.00067 -0.01034 -0.00026 -0.01060 3.06790 D116 -1.09020 -0.00005 -0.00758 -0.00096 -0.00854 -1.09875 Item Value Threshold Converged? Maximum Force 0.004345 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.401225 0.001800 NO RMS Displacement 0.089571 0.001200 NO Predicted change in Energy=-6.201755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199174 -0.709322 -0.154895 2 6 0 -0.470806 0.164004 -1.219985 3 6 0 -1.640635 -0.544791 -1.908779 4 6 0 -2.373904 0.224922 -2.975454 5 6 0 -2.119116 1.475497 -3.415088 6 5 0 -2.907808 2.220755 -4.544704 7 6 0 -4.256444 1.548886 -5.116692 8 6 0 -5.420924 1.911223 -4.150449 9 1 0 -5.131707 1.776137 -3.103506 10 1 0 -5.739451 2.952594 -4.272301 11 1 0 -6.298350 1.280165 -4.328892 12 6 0 -4.614723 1.848341 -6.598550 13 6 0 -5.933835 1.195893 -7.046313 14 1 0 -6.109142 1.371748 -8.114828 15 1 0 -5.909089 0.108211 -6.891588 16 1 0 -6.798334 1.590885 -6.503840 17 6 0 -3.486783 1.390073 -7.538847 18 1 0 -3.720543 1.623398 -8.584779 19 1 0 -2.531972 1.867563 -7.301017 20 1 0 -3.339312 0.304015 -7.467101 21 1 0 -4.730922 2.937006 -6.712567 22 1 0 -4.134981 0.453988 -5.051853 23 6 0 -2.323330 3.627674 -5.073400 24 6 0 -0.833912 3.456978 -5.474356 25 1 0 -0.701416 2.674715 -6.231105 26 1 0 -0.438797 4.390222 -5.898483 27 1 0 -0.197525 3.186288 -4.625396 28 6 0 -2.477722 4.881537 -4.141998 29 6 0 -3.943154 5.311136 -3.975574 30 1 0 -4.005377 6.282729 -3.469961 31 1 0 -4.448023 5.405922 -4.944534 32 1 0 -4.509247 4.593963 -3.369889 33 6 0 -1.819378 4.767529 -2.757136 34 1 0 -1.876278 5.729177 -2.232113 35 1 0 -2.322736 4.022686 -2.131926 36 1 0 -0.761047 4.492704 -2.820774 37 1 0 -1.961351 5.699680 -4.670465 38 1 0 -2.858606 3.905038 -5.992087 39 1 0 -1.273953 1.980167 -2.948461 40 1 0 -3.193770 -0.333900 -3.428837 41 1 0 -1.286354 -1.489195 -2.355124 42 1 0 -2.377313 -0.858879 -1.150197 43 1 0 -0.828506 1.094764 -0.760162 44 1 0 0.271431 0.458189 -1.973791 45 1 0 1.032213 -0.182298 0.323434 46 1 0 -0.510936 -0.993100 0.631790 47 1 0 0.596721 -1.634319 -0.590789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531661 0.000000 3 C 2.547170 1.531446 0.000000 4 C 3.930534 2.589820 1.505968 0.000000 5 C 4.558153 3.042272 2.565049 1.349864 0.000000 6 B 6.124468 4.606839 4.025180 2.594407 1.566358 7 C 7.040701 5.606539 4.638604 3.143523 2.732950 8 C 7.376802 6.011993 5.034647 3.675398 3.410652 9 H 6.579522 5.279264 4.359090 3.166724 3.043546 10 H 8.101230 6.697126 5.883726 4.522048 4.002931 11 H 7.974843 6.698611 5.557132 4.283294 4.282428 12 C 8.440139 6.995571 6.047003 4.558902 4.062204 13 C 9.419941 8.053296 6.917789 5.494341 5.274093 14 H 10.367557 8.988234 7.883890 6.456034 6.165925 15 H 9.130293 7.857806 6.593519 5.277049 5.321599 16 H 9.724463 8.366166 7.230322 5.821593 5.607922 17 C 8.515661 7.108262 6.232947 4.839487 4.345480 18 H 9.584816 8.181125 7.320931 5.935797 5.414069 19 H 8.072580 6.643002 5.974125 4.629659 3.927418 20 H 8.186335 6.875637 5.873748 4.594905 4.390906 21 H 8.978007 7.483755 6.689482 5.184298 4.453191 22 H 6.642168 5.309754 4.135002 2.732269 2.790375 23 C 7.025969 5.502514 5.281133 3.997831 2.724622 24 C 6.835348 5.392143 5.420175 4.366036 3.133465 25 H 7.013066 5.609650 5.470819 4.404312 3.373122 26 H 7.707215 6.304783 6.458832 5.444122 4.181669 27 H 5.942939 4.561328 4.835652 4.028477 2.843267 28 C 7.370242 5.900932 5.927311 4.801632 3.501158 29 C 8.246356 6.792897 6.623075 5.415936 4.284085 30 H 8.806628 7.415820 7.392181 6.293113 5.164347 31 H 9.051701 7.560967 7.246256 5.917939 4.817806 32 H 7.786543 6.368331 6.063874 4.878913 3.929326 33 C 6.390783 5.037254 5.382602 4.581533 3.370492 34 H 7.076483 5.828457 6.286713 5.576470 4.421787 35 H 5.714944 4.376153 4.623517 3.890652 2.859395 36 H 5.923682 4.624328 5.194398 4.564997 3.361711 37 H 8.132253 6.691132 6.835436 5.745976 4.409601 38 H 8.044572 6.516892 6.160993 4.783122 3.618071 39 H 4.148188 2.632703 2.755142 2.071595 1.089373 40 H 4.729874 3.541394 2.183410 1.090879 2.104516 41 H 2.766949 2.164885 1.103013 2.122680 3.256749 42 H 2.766094 2.164701 1.103083 2.122782 3.262776 43 H 2.162683 1.098044 2.160327 2.837675 2.976451 44 H 2.162565 1.098037 2.160137 2.838228 2.971021 45 H 1.095677 2.182002 3.501184 4.759215 5.162916 46 H 1.097114 2.183935 2.816326 4.238684 5.005740 47 H 1.097117 2.183911 2.816013 4.238870 5.002339 6 7 8 9 10 6 B 0.000000 7 C 1.611644 0.000000 8 C 2.562615 1.555932 0.000000 9 H 2.687092 2.206954 1.094525 0.000000 10 H 2.937345 2.209684 1.095793 1.766207 0.000000 11 H 3.525203 2.205044 1.095424 1.763127 1.764254 12 C 2.696393 1.553686 2.578199 3.533811 2.809950 13 C 4.057737 2.581023 3.026681 4.065196 3.289213 14 H 4.869819 3.528837 4.059677 5.121744 4.171422 15 H 4.356419 2.820821 3.317076 4.211396 3.870394 16 H 4.401266 2.896057 2.745601 3.791337 2.820505 17 C 3.160717 2.546455 3.936208 4.746269 4.264541 18 H 4.164081 3.510038 4.757879 5.662072 4.943704 19 H 2.804150 2.801184 4.274813 4.938226 4.542943 20 H 3.521432 2.813406 4.232777 4.941739 4.793995 21 H 2.921710 2.167677 2.844782 3.812292 2.640506 22 H 2.210117 1.103521 2.142361 2.556873 3.070026 23 C 1.612623 2.839043 3.659663 3.898160 3.573146 24 C 2.587189 3.934777 5.018243 5.188179 5.075791 25 H 2.813928 3.891996 5.214000 5.496980 5.412571 26 H 3.554620 4.822740 5.832894 6.055472 5.727842 27 H 2.878264 4.404235 5.397709 5.352647 5.558079 28 C 2.725235 3.901339 4.181539 4.214927 3.791658 29 C 3.308520 3.943961 3.711307 3.830063 2.979505 30 H 4.342738 5.018370 4.645095 4.659644 3.839344 31 H 3.560536 3.865627 3.713493 4.127002 2.852806 32 H 3.094659 3.519620 2.938966 2.898027 2.240946 33 C 3.296383 4.676159 4.803222 4.476597 4.577847 34 H 4.326796 5.608995 5.551694 5.194581 5.176475 35 H 3.067697 4.332175 4.258108 3.725757 4.171360 36 H 3.569632 5.114207 5.490586 5.153867 5.409563 37 H 3.607563 4.763996 5.156691 5.282111 4.688182 38 H 2.221293 2.876060 3.732613 4.247717 3.487704 39 H 2.296814 3.712476 4.318205 3.866255 4.758029 40 H 2.802356 2.742811 3.243689 2.883348 4.241812 41 H 4.602945 5.067310 5.646300 5.099922 6.575343 42 H 4.613920 5.006151 5.092990 4.283155 5.964800 43 H 4.462523 5.562044 5.766364 4.947026 6.316964 44 H 4.452392 5.618638 6.265146 5.675134 6.901877 45 H 6.707995 7.782150 8.126588 7.319378 8.763776 46 H 6.547515 7.316801 7.443984 6.555352 8.182664 47 H 6.540395 7.360014 7.839266 7.124595 8.645252 11 12 13 14 15 11 H 0.000000 12 C 2.882494 0.000000 13 C 2.743055 1.538257 0.000000 14 H 3.791767 2.181634 1.096988 0.000000 15 H 2.844716 2.188448 1.098911 1.769990 0.000000 16 H 2.253204 2.200775 1.094374 1.765868 1.771843 17 C 4.268583 1.538317 2.503669 2.684932 2.815969 18 H 4.987531 2.189808 2.729157 2.447363 3.154745 19 H 4.833649 2.198109 3.476879 3.701927 3.829865 20 H 4.422344 2.183117 2.775619 3.038349 2.640702 21 H 3.299070 1.100769 2.142395 2.513137 3.069561 22 H 2.425986 2.136971 2.786426 3.757846 2.579078 23 C 4.676096 3.277590 4.779298 5.354612 5.343229 24 C 5.992553 4.259819 5.795927 6.256863 6.243413 25 H 6.073619 4.016452 5.498153 5.872788 5.843204 26 H 6.816923 4.938585 6.458847 6.795307 7.017547 27 H 6.398538 5.019471 6.536648 7.100416 6.872565 28 C 5.253761 4.449910 5.827841 6.425668 6.489927 29 C 4.681935 4.395675 5.507038 6.110950 6.280005 30 H 5.569663 5.461060 6.510388 7.079432 7.311383 31 H 4.563398 3.926823 4.934516 5.393018 5.830220 32 H 3.886108 4.239553 5.205038 5.954560 5.872298 33 C 5.890103 5.576027 6.934146 7.657563 7.451756 34 H 6.613995 6.451802 7.758283 8.456399 8.340835 35 H 5.305996 5.470988 6.721755 7.560388 7.130176 36 H 6.576972 6.009582 7.448616 8.146748 7.892885 37 H 6.201479 5.058725 6.458279 6.913668 7.196008 38 H 4.635516 2.771596 4.231771 4.635685 4.952821 39 H 5.257391 4.949876 6.254756 7.102153 6.366863 40 H 3.612994 4.102240 4.788983 5.776430 4.422563 41 H 6.056832 6.342228 7.128537 8.038561 6.670898 42 H 5.482166 6.482253 7.185759 8.210258 6.809719 43 H 6.533713 6.999293 8.098784 9.058308 8.023714 44 H 7.027387 6.869892 8.048603 8.902732 7.906075 45 H 8.804549 9.161073 10.234178 11.163256 10.016117 46 H 7.954261 8.785937 9.651570 10.650622 9.324921 47 H 8.367176 8.682239 9.608957 10.517424 9.222908 16 17 18 19 20 16 H 0.000000 17 C 3.475332 0.000000 18 H 3.715395 1.096839 0.000000 19 H 4.349010 1.093720 1.766455 0.000000 20 H 3.814281 1.098371 1.770681 1.767502 0.000000 21 H 2.475843 2.150260 2.500321 2.515027 3.072221 22 H 3.239483 2.735243 3.744441 3.102671 2.547352 23 C 5.120579 3.526884 4.277746 2.846718 4.220039 24 C 6.333756 3.946130 4.622703 2.957421 4.493243 25 H 6.198506 3.334481 3.969909 2.268731 3.755848 26 H 6.974701 4.580601 5.063730 3.565431 5.250775 27 H 7.045889 4.746978 5.525486 3.787826 5.123827 28 C 5.922362 4.974646 5.647865 4.366507 5.722967 29 C 5.327706 5.317887 5.907092 4.990811 6.134056 30 H 6.246474 6.384580 6.924729 6.028400 7.222590 31 H 4.744460 4.876626 5.299820 4.663072 5.798451 32 H 4.907142 5.356356 6.053212 5.176547 6.046449 33 C 6.994202 6.087052 6.889224 5.437320 6.664602 34 H 7.720088 7.041518 7.785570 6.405918 7.679710 35 H 6.712545 6.125394 7.024938 5.604269 6.582251 36 H 7.644237 6.270261 7.086275 5.486358 6.766160 37 H 6.606047 5.396968 5.918841 4.683005 6.231624 38 H 4.597679 3.018629 3.559616 2.443623 3.920983 39 H 6.581112 5.129958 6.154767 4.532111 5.243405 40 H 5.114032 4.466556 5.540058 4.503131 4.090928 41 H 7.555175 6.324797 7.377134 6.105837 5.793319 42 H 7.362627 6.863204 7.952294 6.729784 6.494693 43 H 8.299085 7.287264 8.358705 6.803072 7.205029 44 H 8.472657 6.779559 7.810168 6.182615 6.575536 45 H 10.539133 9.203757 10.256972 8.662424 8.946460 46 H 9.855231 9.016346 10.104097 8.671644 8.676073 47 H 10.002648 8.607989 9.651703 8.190181 8.156786 21 22 23 24 25 21 H 0.000000 22 H 3.046062 0.000000 23 C 2.993392 3.654426 0.000000 24 C 4.121920 4.482579 1.551860 0.000000 25 H 4.066635 4.255776 2.208849 1.096430 0.000000 26 H 4.604010 5.465574 2.194016 1.098610 1.767080 27 H 4.997011 4.811538 2.216884 1.094986 1.758953 28 C 3.932676 4.814305 1.569560 2.550816 3.519900 29 C 3.707857 4.978661 2.581297 3.918117 4.748368 30 H 4.715377 6.040978 3.528402 4.696879 5.617637 31 H 3.049839 4.962979 2.773643 4.140156 4.811634 32 H 3.737398 4.484247 2.934944 4.385158 5.135138 33 C 5.241502 5.406883 2.630269 3.173638 4.206919 34 H 6.001641 6.393771 3.562174 4.094089 5.167396 35 H 5.287753 4.954373 2.967878 3.702494 4.609661 36 H 5.772881 5.715975 2.874600 2.849481 3.865100 37 H 4.412830 5.690993 2.141633 2.635730 3.629524 38 H 2.227497 3.797751 1.098834 2.137332 2.494853 39 H 5.199487 3.865095 2.886318 2.958843 3.403813 40 H 4.883088 2.034903 4.376793 4.911602 4.807941 41 H 7.102367 4.377555 5.886144 5.865061 5.718700 42 H 7.133596 4.476153 5.960167 6.301354 6.411751 43 H 7.352131 5.455454 5.220551 5.272923 5.695929 44 H 7.322845 5.375030 5.136729 4.740092 4.897360 45 H 9.615045 7.483213 7.409545 7.095147 7.357307 46 H 9.337752 6.894315 7.562110 7.562575 7.783860 47 H 9.314342 6.830163 7.503937 7.198420 7.215684 26 27 28 29 30 26 H 0.000000 27 H 1.768734 0.000000 28 C 2.735662 2.882160 0.000000 29 C 4.101973 4.355110 1.536145 0.000000 30 H 4.711667 5.042095 2.179152 1.097046 0.000000 31 H 4.244474 4.805763 2.191148 1.096704 1.771749 32 H 4.796234 4.706251 2.192246 1.096200 1.765172 33 C 3.452018 2.936176 1.537614 2.508092 2.753642 34 H 4.159498 3.874571 2.174372 2.736128 2.524233 35 H 4.227442 3.381343 2.191354 2.772164 3.119201 36 H 3.096230 2.298030 2.200863 3.482700 3.761823 37 H 2.353908 3.070872 1.102395 2.135738 2.441147 38 H 2.469746 3.076654 2.126370 2.686946 3.650975 39 H 3.899805 2.329278 3.360288 4.390324 5.122956 40 H 6.000530 4.775035 5.312448 5.720746 6.666347 41 H 6.916740 5.310351 6.722983 7.478566 8.308957 42 H 7.338742 5.761238 6.474051 6.964460 7.683389 43 H 6.116720 4.439892 5.338200 6.149610 6.659618 44 H 5.600760 3.833204 5.641362 6.732084 7.379355 45 H 7.860283 6.111509 7.609346 8.568171 9.031264 46 H 8.463441 6.723356 7.821040 8.529439 9.053904 47 H 8.095617 6.336176 8.032413 8.961394 9.599406 31 32 33 34 35 31 H 0.000000 32 H 1.772719 0.000000 33 C 3.478797 2.764234 0.000000 34 H 3.751746 3.084765 1.097112 0.000000 35 H 3.786944 2.576769 1.095010 1.766770 0.000000 36 H 4.351794 3.789563 1.095282 1.766105 1.770396 37 H 2.518917 3.066901 2.133047 2.440014 3.063835 38 H 2.424101 3.174138 3.505537 4.293001 3.898953 39 H 5.078860 4.180509 2.846661 3.864069 2.436916 40 H 6.067623 5.100764 5.325853 6.318927 4.628231 41 H 8.015225 6.958563 6.292243 7.243483 5.612909 42 H 7.611345 6.261443 5.877926 6.695078 4.979604 43 H 7.013983 5.709897 4.296386 4.974159 3.561908 44 H 7.455107 6.473685 4.853403 5.697605 4.411389 45 H 9.434653 8.195187 6.490167 7.066518 5.913237 46 H 9.356470 7.950799 6.810410 7.433378 6.006568 47 H 9.693788 8.519730 7.177343 7.939190 6.549812 36 37 38 39 40 36 H 0.000000 37 H 2.513738 0.000000 38 H 3.847380 2.402601 0.000000 39 H 2.567532 4.156030 3.934451 0.000000 40 H 5.439116 6.282084 4.964995 3.044891 0.000000 41 H 6.022948 7.582635 6.693073 3.519756 2.475035 42 H 5.834602 7.455200 6.809585 3.537138 2.476773 43 H 3.974502 6.146467 6.276303 2.402294 3.841533 44 H 4.249789 6.303221 6.150170 2.377943 3.840856 45 H 5.912484 8.276358 8.469391 4.549720 5.653446 46 H 6.486663 8.660884 8.566158 4.716006 4.911297 47 H 6.660088 8.773541 8.473357 4.703462 4.910543 41 42 43 44 45 41 H 0.000000 42 H 1.743370 0.000000 43 H 3.070891 2.523420 0.000000 44 H 2.522779 3.070638 1.757266 0.000000 45 H 3.776031 3.775476 2.503466 2.503249 0.000000 46 H 3.125547 2.583962 2.529339 3.083406 1.770252 47 H 2.584553 3.123959 3.083480 2.529249 1.770260 46 47 46 H 0.000000 47 H 1.769962 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.626513 -0.743036 -0.037067 2 6 0 4.140044 -0.380586 -0.107963 3 6 0 3.230800 -1.563056 0.238978 4 6 0 1.745488 -1.317320 0.201552 5 6 0 1.104940 -0.171977 -0.114707 6 5 0 -0.449123 0.019900 -0.154082 7 6 0 -1.387517 -1.163862 0.407632 8 6 0 -1.471066 -1.017778 1.954436 9 1 0 -0.486555 -0.830669 2.394563 10 1 0 -2.125914 -0.189849 2.248493 11 1 0 -1.867453 -1.926609 2.420117 12 6 0 -2.791974 -1.312090 -0.240033 13 6 0 -3.629356 -2.442604 0.382031 14 1 0 -4.580141 -2.558826 -0.152649 15 1 0 -3.099960 -3.403880 0.324645 16 1 0 -3.866576 -2.254152 1.433633 17 6 0 -2.674658 -1.553272 -1.754789 18 1 0 -3.663211 -1.631332 -2.223537 19 1 0 -2.133960 -0.747918 -2.260035 20 1 0 -2.137275 -2.489412 -1.957962 21 1 0 -3.343678 -0.371874 -0.087356 22 1 0 -0.866717 -2.118192 0.218475 23 6 0 -1.025805 1.400236 -0.756297 24 6 0 -0.412546 1.654758 -2.158938 25 1 0 -0.605532 0.822787 -2.846498 26 1 0 -0.844906 2.557716 -2.611351 27 1 0 0.673354 1.791469 -2.125374 28 6 0 -0.890785 2.695055 0.120476 29 6 0 -1.758601 2.638566 1.386749 30 1 0 -1.780439 3.616460 1.883495 31 1 0 -2.793241 2.358853 1.154283 32 1 0 -1.369418 1.915167 2.112618 33 6 0 0.544142 3.093607 0.503098 34 1 0 0.543281 4.068108 1.007084 35 1 0 0.993512 2.369571 1.190764 36 1 0 1.199418 3.178663 -0.370413 37 1 0 -1.288628 3.510805 -0.505262 38 1 0 -2.108097 1.288867 -0.910171 39 1 0 1.741756 0.669114 -0.386302 40 1 0 1.152765 -2.197144 0.455730 41 1 0 3.451982 -2.406812 -0.436146 42 1 0 3.486905 -1.940497 1.243339 43 1 0 3.931877 0.452249 0.576692 44 1 0 3.897955 -0.018641 -1.115967 45 1 0 6.256810 0.117021 -0.289131 46 1 0 5.907192 -1.077972 0.969261 47 1 0 5.872780 -1.552418 -0.735580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5375830 0.2894497 0.2309773 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1148.6881036300 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.75D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999850 -0.000730 0.005907 -0.016293 Ang= -1.99 deg. ExpMin= 1.27D-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) = -615.123637248 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0103 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 0.000107387 -0.000128224 0.000140095 2 6 -0.000060433 0.000282623 -0.000152827 3 6 -0.000089334 0.000082977 -0.000200423 4 6 0.000627686 0.000928404 -0.000458574 5 6 -0.000748984 -0.001254557 -0.000714848 6 5 -0.000930816 0.000674238 0.000745672 7 6 0.001284115 0.000837151 -0.000515683 8 6 0.000249042 -0.000590656 -0.000901721 9 1 0.000273559 -0.000202486 0.000799838 10 1 0.000311111 0.000146594 -0.000482063 11 1 -0.000178996 -0.000172747 0.000111330 12 6 0.001524424 -0.000529012 -0.000279419 13 6 -0.000521388 0.000296892 0.000488840 14 1 -0.000061196 0.000037921 0.000100731 15 1 0.000204966 0.000206444 0.000060011 16 1 -0.000353425 -0.000078879 0.000063472 17 6 -0.000441721 -0.000230792 -0.000016102 18 1 -0.000084115 -0.000126916 0.000059347 19 1 0.000790856 0.000380939 0.000186624 20 1 -0.000234586 -0.000005421 -0.000051807 21 1 0.000111755 -0.000080569 0.000091337 22 1 -0.000814457 0.000720367 0.000011047 23 6 0.000748279 -0.000574516 0.001788775 24 6 -0.000654962 0.000161585 -0.000809004 25 1 0.000063423 -0.000094389 -0.000121209 26 1 0.000094663 -0.000076240 -0.000063327 27 1 -0.000329289 -0.000001864 0.000174102 28 6 -0.000948732 -0.001001915 0.000563676 29 6 0.000043342 0.000710298 -0.000729545 30 1 -0.000175748 0.000067115 -0.000096769 31 1 -0.000153350 0.000018213 0.000035138 32 1 0.000213146 -0.000191476 -0.000018336 33 6 0.000825437 -0.000095466 -0.000591020 34 1 0.000009441 -0.000035459 -0.000166846 35 1 -0.000352628 -0.000573292 0.000411360 36 1 0.000178987 0.000018796 0.000058628 37 1 -0.000409588 -0.000251771 -0.000069007 38 1 -0.000136234 0.000224837 -0.000284215 39 1 0.000469388 0.000690717 0.000539022 40 1 -0.000473419 -0.000127043 0.000268325 41 1 -0.000220877 0.000039020 0.000258994 42 1 0.000160668 -0.000124284 -0.000277691 43 1 0.000096329 -0.000022518 -0.000133748 44 1 -0.000049752 0.000056157 0.000129983 45 1 0.000006614 -0.000050459 0.000034660 46 1 0.000047678 0.000000614 -0.000031225 47 1 -0.000018267 0.000039051 0.000044401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788775 RMS 0.000458129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001877839 RMS 0.000381030 Search for a local minimum. Step number 9 out of a maximum of 259 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 7 6 8 9 DE= -4.07D-04 DEPred=-6.20D-04 R= 6.57D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 1.0091D+00 9.8614D-01 Trust test= 6.57D-01 RLast= 3.29D-01 DXMaxT set to 9.86D-01 ITU= 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00203 0.00236 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00238 0.00243 Eigenvalues --- 0.00319 0.00476 0.00849 0.01037 0.01535 Eigenvalues --- 0.01641 0.01878 0.03101 0.03319 0.03407 Eigenvalues --- 0.03429 0.03492 0.03645 0.04146 0.04621 Eigenvalues --- 0.04660 0.04735 0.04958 0.04999 0.05101 Eigenvalues --- 0.05139 0.05222 0.05234 0.05289 0.05303 Eigenvalues --- 0.05319 0.05337 0.05376 0.05382 0.05389 Eigenvalues --- 0.05389 0.05409 0.05458 0.05474 0.05515 Eigenvalues --- 0.05546 0.05966 0.06082 0.08261 0.09989 Eigenvalues --- 0.12167 0.13284 0.14661 0.15184 0.15780 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16020 0.16027 0.16047 0.16119 0.16171 Eigenvalues --- 0.16861 0.17130 0.17222 0.18228 0.19049 Eigenvalues --- 0.19388 0.20567 0.21444 0.21893 0.22091 Eigenvalues --- 0.22267 0.23881 0.25870 0.26462 0.27201 Eigenvalues --- 0.28091 0.28279 0.28343 0.28468 0.28505 Eigenvalues --- 0.28519 0.28519 0.28542 0.28596 0.29047 Eigenvalues --- 0.31437 0.32146 0.33232 0.34518 0.34703 Eigenvalues --- 0.34778 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34968 0.35044 Eigenvalues --- 0.35346 0.35604 0.36084 0.48684 0.66389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.11524062D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96046 0.03954 Iteration 1 RMS(Cart)= 0.03953802 RMS(Int)= 0.00042801 Iteration 2 RMS(Cart)= 0.00071816 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89442 0.00027 -0.00000 0.00059 0.00059 2.89501 R2 2.07053 -0.00000 -0.00001 -0.00004 -0.00005 2.07048 R3 2.07324 -0.00005 -0.00001 -0.00012 -0.00013 2.07312 R4 2.07325 -0.00006 -0.00001 -0.00012 -0.00013 2.07312 R5 2.89401 0.00019 -0.00001 0.00042 0.00040 2.89442 R6 2.07500 -0.00011 -0.00001 -0.00018 -0.00019 2.07481 R7 2.07499 -0.00011 -0.00001 -0.00020 -0.00021 2.07478 R8 2.84587 -0.00023 -0.00001 -0.00098 -0.00099 2.84488 R9 2.08439 -0.00021 -0.00002 -0.00041 -0.00043 2.08397 R10 2.08452 -0.00026 -0.00001 -0.00057 -0.00058 2.08394 R11 2.55087 -0.00105 -0.00013 -0.00158 -0.00171 2.54916 R12 2.06146 0.00031 0.00004 0.00070 0.00073 2.06220 R13 2.95999 -0.00067 -0.00004 -0.00232 -0.00236 2.95763 R14 2.05862 0.00091 0.00008 0.00224 0.00231 2.06093 R15 3.04557 -0.00188 -0.00024 -0.00688 -0.00712 3.03845 R16 3.04742 -0.00186 -0.00020 -0.00669 -0.00689 3.04053 R17 2.94029 -0.00097 -0.00000 -0.00299 -0.00299 2.93730 R18 2.93604 -0.00091 -0.00027 -0.00118 -0.00145 2.93459 R19 2.08535 -0.00080 -0.00001 -0.00174 -0.00176 2.08360 R20 2.06835 0.00086 0.00000 0.00219 0.00219 2.07054 R21 2.07075 0.00010 -0.00003 0.00048 0.00045 2.07120 R22 2.07005 0.00022 0.00002 0.00004 0.00006 2.07011 R23 2.90688 0.00022 -0.00004 0.00089 0.00085 2.90774 R24 2.90700 -0.00009 -0.00008 -0.00113 -0.00122 2.90578 R25 2.08015 -0.00010 0.00000 -0.00049 -0.00049 2.07966 R26 2.07301 -0.00008 -0.00001 -0.00018 -0.00019 2.07282 R27 2.07664 -0.00019 -0.00001 -0.00036 -0.00037 2.07627 R28 2.06807 0.00028 0.00001 0.00028 0.00029 2.06836 R29 2.07273 -0.00007 -0.00001 -0.00020 -0.00021 2.07252 R30 2.06683 0.00090 0.00010 0.00267 0.00277 2.06960 R31 2.07562 -0.00003 -0.00000 -0.00022 -0.00023 2.07539 R32 2.93259 -0.00058 -0.00005 -0.00145 -0.00150 2.93109 R33 2.96604 -0.00135 -0.00024 -0.00522 -0.00545 2.96058 R34 2.07650 0.00036 0.00007 0.00137 0.00144 2.07794 R35 2.07195 0.00016 0.00001 0.00001 0.00002 2.07197 R36 2.07607 -0.00001 -0.00000 -0.00010 -0.00011 2.07597 R37 2.06922 -0.00006 -0.00001 0.00010 0.00010 2.06932 R38 2.90289 0.00015 -0.00003 0.00042 0.00039 2.90328 R39 2.90567 0.00007 -0.00003 0.00041 0.00038 2.90605 R40 2.08322 -0.00035 -0.00001 -0.00066 -0.00068 2.08255 R41 2.07312 0.00002 -0.00001 -0.00002 -0.00003 2.07309 R42 2.07247 0.00004 -0.00001 0.00009 0.00008 2.07255 R43 2.07152 0.00000 -0.00004 0.00035 0.00032 2.07183 R44 2.07324 -0.00011 -0.00001 -0.00028 -0.00030 2.07294 R45 2.06927 0.00079 0.00011 0.00204 0.00216 2.07143 R46 2.06978 0.00017 -0.00001 0.00034 0.00033 2.07012 A1 1.94109 0.00008 0.00001 0.00034 0.00035 1.94144 A2 1.94227 0.00001 -0.00001 0.00002 0.00002 1.94228 A3 1.94223 0.00001 -0.00001 0.00009 0.00008 1.94231 A4 1.87914 -0.00004 0.00000 -0.00014 -0.00014 1.87900 A5 1.87915 -0.00004 0.00000 -0.00013 -0.00013 1.87902 A6 1.87690 -0.00002 0.00000 -0.00021 -0.00021 1.87669 A7 1.96384 -0.00005 0.00001 0.00005 0.00005 1.96389 A8 1.91199 0.00004 0.00001 0.00037 0.00037 1.91236 A9 1.91183 -0.00001 0.00001 -0.00007 -0.00006 1.91177 A10 1.90903 0.00001 0.00000 0.00015 0.00015 1.90918 A11 1.90878 0.00006 -0.00000 0.00041 0.00041 1.90919 A12 1.85520 -0.00007 -0.00003 -0.00096 -0.00098 1.85422 A13 2.04199 -0.00019 -0.00009 -0.00096 -0.00106 2.04093 A14 1.91020 0.00009 0.00003 0.00106 0.00109 1.91129 A15 1.90988 0.00015 0.00003 0.00072 0.00075 1.91063 A16 1.88324 0.00013 0.00005 0.00131 0.00135 1.88459 A17 1.88331 -0.00000 0.00008 -0.00028 -0.00020 1.88311 A18 1.82244 -0.00018 -0.00009 -0.00201 -0.00210 1.82033 A19 2.22975 -0.00042 -0.00006 -0.00221 -0.00228 2.22748 A20 1.98067 0.00004 0.00008 0.00015 0.00022 1.98089 A21 2.07269 0.00038 -0.00002 0.00216 0.00212 2.07481 A22 2.19030 0.00052 -0.00003 0.00174 0.00170 2.19200 A23 2.02208 -0.00008 0.00008 0.00023 0.00030 2.02238 A24 2.07047 -0.00043 -0.00005 -0.00174 -0.00181 2.06866 A25 2.07026 0.00156 0.00026 0.00728 0.00753 2.07779 A26 2.05900 0.00004 -0.00015 -0.00002 -0.00017 2.05883 A27 2.15393 -0.00160 -0.00012 -0.00725 -0.00737 2.14656 A28 1.88472 -0.00029 0.00046 -0.00194 -0.00148 1.88324 A29 2.03882 -0.00026 -0.00025 -0.00379 -0.00404 2.03477 A30 1.87619 0.00059 -0.00006 0.00595 0.00589 1.88208 A31 1.95501 0.00042 0.00001 0.00330 0.00331 1.95832 A32 1.85141 -0.00034 -0.00021 -0.00501 -0.00522 1.84619 A33 1.84695 -0.00011 0.00003 0.00152 0.00156 1.84850 A34 1.94712 0.00001 -0.00005 -0.00096 -0.00101 1.94611 A35 1.94959 -0.00083 0.00005 -0.00358 -0.00353 1.94606 A36 1.94352 0.00028 0.00001 0.00167 0.00167 1.94520 A37 1.87598 0.00040 0.00003 0.00135 0.00138 1.87736 A38 1.87169 -0.00009 0.00007 -0.00038 -0.00031 1.87137 A39 1.87185 0.00027 -0.00011 0.00213 0.00202 1.87387 A40 1.97537 -0.00075 -0.00014 0.00009 -0.00005 1.97531 A41 1.93531 0.00021 -0.00011 -0.00068 -0.00079 1.93451 A42 1.88994 0.00010 0.00006 -0.00024 -0.00019 1.88975 A43 1.90127 0.00056 0.00020 0.00395 0.00415 1.90542 A44 1.87424 -0.00001 -0.00005 -0.00249 -0.00254 1.87170 A45 1.88464 -0.00011 0.00005 -0.00079 -0.00074 1.88390 A46 1.93112 0.00006 0.00000 0.00008 0.00008 1.93120 A47 1.93855 -0.00041 -0.00002 -0.00169 -0.00170 1.93685 A48 1.96063 0.00038 -0.00004 0.00227 0.00224 1.96287 A49 1.87487 0.00013 0.00002 0.00003 0.00005 1.87492 A50 1.87416 -0.00016 0.00003 -0.00063 -0.00061 1.87355 A51 1.88098 -0.00001 0.00001 -0.00012 -0.00011 1.88087 A52 1.94254 -0.00006 0.00000 0.00018 0.00018 1.94272 A53 1.95749 0.00012 -0.00015 -0.00063 -0.00078 1.95672 A54 1.93166 -0.00022 0.00004 -0.00094 -0.00090 1.93076 A55 1.87606 0.00005 0.00007 0.00087 0.00094 1.87700 A56 1.87679 0.00000 -0.00003 -0.00056 -0.00059 1.87620 A57 1.87577 0.00012 0.00008 0.00116 0.00124 1.87700 A58 1.91410 0.00015 0.00005 0.00360 0.00366 1.91776 A59 2.05642 -0.00094 -0.00021 -0.00537 -0.00560 2.05082 A60 1.89416 0.00028 0.00017 -0.00004 0.00012 1.89428 A61 1.91304 0.00091 -0.00003 0.00450 0.00448 1.91752 A62 1.85384 -0.00045 -0.00030 -0.00210 -0.00240 1.85145 A63 1.81993 0.00005 0.00032 -0.00076 -0.00044 1.81949 A64 1.95280 0.00013 -0.00005 0.00104 0.00099 1.95379 A65 1.92996 0.00027 0.00003 0.00107 0.00110 1.93105 A66 1.96565 -0.00058 0.00001 -0.00285 -0.00285 1.96280 A67 1.87146 -0.00013 0.00000 -0.00000 -0.00000 1.87146 A68 1.86347 0.00018 0.00002 0.00014 0.00016 1.86363 A69 1.87579 0.00015 -0.00001 0.00069 0.00068 1.87647 A70 1.96226 0.00006 0.00027 0.00013 0.00040 1.96266 A71 2.01874 -0.00093 -0.00039 -0.00347 -0.00387 2.01488 A72 1.83623 0.00019 0.00009 -0.00090 -0.00082 1.83541 A73 1.90881 0.00097 0.00015 0.00578 0.00593 1.91474 A74 1.86631 -0.00045 -0.00020 -0.00307 -0.00327 1.86304 A75 1.86109 0.00014 0.00008 0.00115 0.00123 1.86232 A76 1.93020 0.00031 0.00003 0.00134 0.00137 1.93157 A77 1.94724 0.00023 -0.00001 0.00082 0.00081 1.94805 A78 1.94931 -0.00050 -0.00004 -0.00197 -0.00201 1.94730 A79 1.88026 -0.00021 0.00001 -0.00042 -0.00042 1.87984 A80 1.87075 0.00010 -0.00004 0.00084 0.00080 1.87155 A81 1.88282 0.00006 0.00005 -0.00059 -0.00055 1.88227 A82 1.92177 -0.00018 0.00005 -0.00094 -0.00090 1.92087 A83 1.94750 -0.00002 -0.00001 -0.00000 -0.00001 1.94749 A84 1.96058 0.00013 -0.00006 0.00065 0.00059 1.96117 A85 1.87460 0.00011 0.00004 0.00031 0.00035 1.87495 A86 1.87324 -0.00001 0.00001 -0.00033 -0.00031 1.87293 A87 1.88249 -0.00002 -0.00002 0.00031 0.00028 1.88277 D1 3.14127 0.00001 0.00000 -0.00007 -0.00007 3.14120 D2 -1.01440 0.00003 0.00001 0.00041 0.00042 -1.01398 D3 1.01418 -0.00003 -0.00001 -0.00057 -0.00058 1.01360 D4 -1.04683 0.00002 0.00001 -0.00001 0.00000 -1.04682 D5 1.08069 0.00003 0.00002 0.00047 0.00049 1.08118 D6 3.10927 -0.00002 -0.00000 -0.00051 -0.00051 3.10876 D7 1.04619 -0.00000 -0.00000 -0.00019 -0.00019 1.04600 D8 -3.10948 0.00002 0.00001 0.00029 0.00029 -3.10918 D9 -1.08089 -0.00004 -0.00001 -0.00070 -0.00071 -1.08161 D10 3.14084 -0.00004 0.00005 -0.00348 -0.00343 3.13741 D11 -0.99430 0.00006 0.00007 -0.00155 -0.00148 -0.99578 D12 0.99297 -0.00002 -0.00001 -0.00298 -0.00299 0.98997 D13 1.01165 -0.00008 0.00004 -0.00408 -0.00404 1.00760 D14 -3.12349 0.00002 0.00006 -0.00215 -0.00210 -3.12559 D15 -1.13623 -0.00005 -0.00002 -0.00359 -0.00361 -1.13984 D16 -1.01353 -0.00004 0.00007 -0.00325 -0.00318 -1.01671 D17 1.13452 0.00006 0.00009 -0.00132 -0.00123 1.13329 D18 3.12178 -0.00002 0.00001 -0.00275 -0.00274 3.11904 D19 0.01058 -0.00009 -0.00006 -0.00487 -0.00493 0.00564 D20 3.13945 0.00009 -0.00008 0.00435 0.00426 -3.13948 D21 -2.15126 -0.00017 -0.00007 -0.00667 -0.00674 -2.15800 D22 0.97761 0.00001 -0.00009 0.00255 0.00246 0.98007 D23 2.17204 -0.00003 -0.00002 -0.00484 -0.00486 2.16718 D24 -0.98228 0.00015 -0.00004 0.00438 0.00433 -0.97795 D25 3.12724 0.00002 -0.00003 0.00534 0.00532 3.13256 D26 0.01406 -0.00018 -0.00006 -0.00458 -0.00464 0.00942 D27 -0.00104 -0.00017 -0.00000 -0.00429 -0.00430 -0.00534 D28 -3.11422 -0.00037 -0.00003 -0.01421 -0.01425 -3.12847 D29 0.15011 -0.00018 0.00114 -0.03092 -0.02978 0.12032 D30 -2.99288 -0.00016 0.00024 -0.02591 -0.02566 -3.01854 D31 -3.02062 0.00004 0.00117 -0.02072 -0.01956 -3.04017 D32 0.11959 0.00006 0.00027 -0.01571 -0.01543 0.10416 D33 1.44095 0.00011 -0.00084 0.02698 0.02614 1.46709 D34 -2.62082 0.00023 -0.00062 0.02679 0.02618 -2.59464 D35 -0.54973 0.00036 -0.00079 0.03079 0.03001 -0.51972 D36 -1.69917 0.00009 0.00012 0.02168 0.02179 -1.67738 D37 0.52225 0.00021 0.00034 0.02149 0.02183 0.54407 D38 2.59334 0.00034 0.00017 0.02549 0.02566 2.61899 D39 0.91498 0.00053 0.00328 0.01544 0.01873 0.93371 D40 -1.28892 -0.00010 0.00346 0.01029 0.01376 -1.27516 D41 2.93315 0.00023 0.00305 0.01487 0.01793 2.95107 D42 -2.22807 0.00055 0.00234 0.02072 0.02304 -2.20503 D43 1.85121 -0.00008 0.00251 0.01557 0.01807 1.86929 D44 -0.20991 0.00025 0.00210 0.02015 0.02224 -0.18767 D45 -0.78995 -0.00013 -0.00181 0.03434 0.03253 -0.75742 D46 1.31023 -0.00019 -0.00177 0.03293 0.03116 1.34140 D47 -2.88051 -0.00022 -0.00187 0.03435 0.03247 -2.84804 D48 -3.05897 0.00012 -0.00185 0.03839 0.03653 -3.02244 D49 -0.95879 0.00007 -0.00181 0.03698 0.03517 -0.92362 D50 1.13365 0.00004 -0.00191 0.03839 0.03648 1.17013 D51 1.21711 0.00024 -0.00177 0.03781 0.03605 1.25316 D52 -2.96589 0.00018 -0.00173 0.03640 0.03468 -2.93121 D53 -0.87345 0.00015 -0.00183 0.03782 0.03599 -0.83746 D54 -3.11613 0.00075 0.00248 0.03368 0.03616 -3.07997 D55 1.02440 0.00041 0.00240 0.02896 0.03136 1.05577 D56 -1.04031 0.00035 0.00237 0.03046 0.03283 -1.00748 D57 -0.92958 0.00050 0.00292 0.03070 0.03362 -0.89596 D58 -3.07223 0.00015 0.00284 0.02598 0.02882 -3.04341 D59 1.14625 0.00010 0.00281 0.02748 0.03029 1.17654 D60 1.08025 0.00024 0.00269 0.02728 0.02998 1.11023 D61 -1.06240 -0.00010 0.00262 0.02256 0.02518 -1.03722 D62 -3.12711 -0.00016 0.00258 0.02406 0.02665 -3.10047 D63 -3.06912 -0.00014 -0.00089 0.00569 0.00480 -3.06432 D64 -0.98847 -0.00020 -0.00088 0.00469 0.00381 -0.98466 D65 1.11977 -0.00024 -0.00090 0.00491 0.00401 1.12377 D66 -0.90770 0.00002 -0.00098 0.00782 0.00684 -0.90086 D67 1.17295 -0.00004 -0.00097 0.00682 0.00585 1.17880 D68 -3.00200 -0.00008 -0.00099 0.00704 0.00605 -2.99595 D69 1.12921 0.00019 -0.00085 0.00761 0.00676 1.13597 D70 -3.07333 0.00013 -0.00083 0.00660 0.00577 -3.06756 D71 -0.96509 0.00009 -0.00086 0.00683 0.00597 -0.95913 D72 -3.11421 -0.00028 -0.00003 0.00361 0.00359 -3.11062 D73 -1.01166 -0.00018 -0.00004 0.00442 0.00438 -1.00727 D74 1.08296 -0.00010 -0.00001 0.00483 0.00481 1.08778 D75 0.98398 0.00013 0.00009 0.00117 0.00126 0.98524 D76 3.08653 0.00024 0.00008 0.00197 0.00205 3.08858 D77 -1.10203 0.00031 0.00010 0.00238 0.00248 -1.09955 D78 -1.04629 -0.00010 0.00001 0.00244 0.00246 -1.04383 D79 1.05627 0.00000 0.00000 0.00325 0.00325 1.05952 D80 -3.13230 0.00008 0.00003 0.00366 0.00368 -3.12861 D81 0.99215 0.00012 -0.00028 0.00227 0.00199 0.99414 D82 3.07704 0.00023 -0.00029 0.00367 0.00338 3.08042 D83 -1.10717 0.00021 -0.00028 0.00337 0.00308 -1.10409 D84 -3.00797 -0.00029 -0.00054 0.00151 0.00098 -3.00700 D85 -0.92308 -0.00018 -0.00055 0.00291 0.00236 -0.92072 D86 1.17589 -0.00020 -0.00054 0.00260 0.00207 1.17796 D87 -1.05147 -0.00004 -0.00034 0.00165 0.00131 -1.05017 D88 1.03342 0.00007 -0.00035 0.00305 0.00269 1.03611 D89 3.13239 0.00005 -0.00033 0.00274 0.00240 3.13479 D90 -1.17474 -0.00021 0.00071 -0.02131 -0.02060 -1.19534 D91 1.03502 0.00039 0.00083 -0.01607 -0.01525 1.01977 D92 3.08349 0.00018 0.00077 -0.01718 -0.01642 3.06707 D93 2.90404 -0.00048 0.00085 -0.02603 -0.02518 2.87886 D94 -1.16940 0.00013 0.00096 -0.02079 -0.01982 -1.18922 D95 0.87908 -0.00009 0.00090 -0.02190 -0.02099 0.85809 D96 0.92547 -0.00038 0.00104 -0.02518 -0.02414 0.90133 D97 3.13523 0.00023 0.00116 -0.01994 -0.01879 3.11644 D98 -1.09949 0.00002 0.00110 -0.02105 -0.01995 -1.11944 D99 -2.96869 -0.00014 -0.00077 0.01722 0.01645 -2.95224 D100 -0.87620 -0.00004 -0.00074 0.01813 0.01739 -0.85882 D101 1.23262 -0.00016 -0.00072 0.01657 0.01585 1.24848 D102 1.04692 0.00026 -0.00058 0.01699 0.01640 1.06332 D103 3.13941 0.00036 -0.00056 0.01789 0.01733 -3.12644 D104 -1.03495 0.00025 -0.00053 0.01633 0.01580 -1.01915 D105 -0.96190 -0.00015 -0.00065 0.01437 0.01373 -0.94817 D106 1.13059 -0.00006 -0.00062 0.01528 0.01466 1.14525 D107 -3.04377 -0.00017 -0.00059 0.01372 0.01313 -3.03064 D108 3.02249 -0.00014 0.00028 -0.00001 0.00028 3.02277 D109 -1.18075 -0.00013 0.00036 -0.00024 0.00012 -1.18063 D110 0.93579 -0.00008 0.00027 0.00062 0.00090 0.93669 D111 -1.02422 0.00004 0.00046 0.00243 0.00289 -1.02133 D112 1.05573 0.00004 0.00054 0.00220 0.00274 1.05847 D113 -3.11092 0.00009 0.00046 0.00306 0.00351 -3.10741 D114 0.98795 0.00007 0.00034 0.00232 0.00267 0.99062 D115 3.06790 0.00007 0.00042 0.00209 0.00252 3.07041 D116 -1.09875 0.00012 0.00034 0.00295 0.00329 -1.09546 Item Value Threshold Converged? Maximum Force 0.001878 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.183006 0.001800 NO RMS Displacement 0.039617 0.001200 NO Predicted change in Energy=-1.612026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218961 -0.688201 -0.164782 2 6 0 -0.454380 0.175199 -1.236270 3 6 0 -1.641378 -0.531044 -1.898264 4 6 0 -2.380630 0.232099 -2.964792 5 6 0 -2.119182 1.475071 -3.419055 6 5 0 -2.914807 2.220680 -4.541827 7 6 0 -4.255864 1.551552 -5.124155 8 6 0 -5.429003 1.930951 -4.177684 9 1 0 -5.142054 1.836332 -3.124483 10 1 0 -5.757676 2.963955 -4.339437 11 1 0 -6.297691 1.282772 -4.336656 12 6 0 -4.586540 1.840669 -6.613659 13 6 0 -5.927262 1.235298 -7.064898 14 1 0 -6.082368 1.396079 -8.138795 15 1 0 -5.948573 0.151112 -6.888079 16 1 0 -6.782072 1.675799 -6.542166 17 6 0 -3.465743 1.326914 -7.532521 18 1 0 -3.676658 1.555051 -8.584322 19 1 0 -2.495166 1.770720 -7.286655 20 1 0 -3.363037 0.236969 -7.445204 21 1 0 -4.660022 2.930775 -6.745539 22 1 0 -4.148902 0.457005 -5.045210 23 6 0 -2.341623 3.630789 -5.063234 24 6 0 -0.860597 3.470788 -5.495401 25 1 0 -0.739642 2.700553 -6.266304 26 1 0 -0.474950 4.411334 -5.911900 27 1 0 -0.209625 3.188282 -4.661414 28 6 0 -2.488177 4.867410 -4.112572 29 6 0 -3.950505 5.306854 -3.942689 30 1 0 -4.006603 6.277996 -3.435523 31 1 0 -4.457562 5.405973 -4.910118 32 1 0 -4.518812 4.590961 -3.337260 33 6 0 -1.826857 4.721417 -2.731915 34 1 0 -1.876739 5.672927 -2.188360 35 1 0 -2.333922 3.966656 -2.119733 36 1 0 -0.770086 4.441841 -2.803349 37 1 0 -1.967139 5.690476 -4.627904 38 1 0 -2.893860 3.919043 -5.969357 39 1 0 -1.266365 1.978958 -2.962762 40 1 0 -3.215824 -0.321950 -3.396471 41 1 0 -1.304889 -1.486329 -2.334553 42 1 0 -2.370808 -0.826413 -1.125736 43 1 0 -0.794837 1.118053 -0.788391 44 1 0 0.281669 0.448082 -2.003872 45 1 0 1.064295 -0.163569 0.294155 46 1 0 -0.484268 -0.950124 0.635451 47 1 0 0.599798 -1.625175 -0.589702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531971 0.000000 3 C 2.547650 1.531659 0.000000 4 C 3.929998 2.588719 1.505444 0.000000 5 C 4.553784 3.037397 2.562341 1.348958 0.000000 6 B 6.118873 4.600478 4.022689 2.593614 1.565110 7 C 7.045278 5.609036 4.645333 3.149652 2.734708 8 C 7.406946 6.039988 5.059968 3.694561 3.426114 9 H 6.623714 5.319680 4.400320 3.197581 3.058600 10 H 8.153905 6.747722 5.926065 4.555998 4.037637 11 H 7.984737 6.706966 5.560300 4.281272 4.282395 12 C 8.430661 6.983183 6.044332 4.557166 4.053025 13 C 9.438618 8.065305 6.941388 5.513245 5.277417 14 H 10.374770 8.989419 7.898127 6.467458 6.163524 15 H 9.162186 7.882239 6.626878 5.303674 5.333970 16 H 9.760840 8.393094 7.270675 5.852740 5.615751 17 C 8.480643 7.073721 6.206864 4.820812 4.330795 18 H 9.544458 8.141310 7.293663 5.916840 5.395564 19 H 8.008362 6.581615 5.921303 4.589005 3.897064 20 H 8.166468 6.856746 5.858540 4.586854 4.392032 21 H 8.955883 7.458731 6.677760 5.174217 4.431754 22 H 6.648933 5.313844 4.143330 2.739618 2.792956 23 C 7.014635 5.490760 5.275247 3.994506 2.720281 24 C 6.846761 5.400566 5.437248 4.382190 3.142951 25 H 7.044938 5.635604 5.507823 4.436900 3.392900 26 H 7.714670 6.309261 6.472783 5.457386 4.188009 27 H 5.952353 4.568390 4.849566 4.041139 2.850432 28 C 7.333380 5.867392 5.896061 4.776513 3.482110 29 C 8.221783 6.773587 6.602484 5.401290 4.279077 30 H 8.779581 7.395886 7.370242 6.278395 5.160496 31 H 9.029232 7.542122 7.228438 5.904820 4.810746 32 H 7.770500 6.358673 6.048576 4.869316 3.933661 33 C 6.327679 4.978830 5.321440 4.529335 3.331123 34 H 6.996484 5.758002 6.215207 5.519000 4.381254 35 H 5.657450 4.323000 4.556091 3.829258 2.818217 36 H 5.852998 4.556274 5.129123 4.510193 3.316757 37 H 8.086162 6.649053 6.801791 5.721084 4.387947 38 H 8.038001 6.509189 6.160015 4.783761 3.616237 39 H 4.141090 2.625574 2.752071 2.071982 1.090598 40 H 4.730296 3.541073 2.183397 1.091267 2.105330 41 H 2.768941 2.165703 1.102788 2.123067 3.257162 42 H 2.765762 2.165212 1.102775 2.121950 3.258750 43 H 2.163152 1.097943 2.160548 2.834851 2.966773 44 H 2.162713 1.097928 2.160543 2.838636 2.970106 45 H 1.095651 2.182507 3.501772 4.758655 5.158255 46 H 1.097045 2.184168 2.816780 4.237404 4.999353 47 H 1.097048 2.184191 2.816439 4.239513 5.000961 6 7 8 9 10 6 B 0.000000 7 C 1.607878 0.000000 8 C 2.556898 1.554351 0.000000 9 H 2.667811 2.205702 1.095685 0.000000 10 H 2.945390 2.205925 1.096032 1.768229 0.000000 11 H 3.516485 2.204871 1.095457 1.763885 1.765786 12 C 2.689162 1.552919 2.579122 3.533124 2.793818 13 C 4.051142 2.580711 3.011345 4.062593 3.231896 14 H 4.863290 3.528221 4.050108 5.120677 4.122958 15 H 4.357952 2.817432 3.283904 4.201797 3.800540 16 H 4.387937 2.899641 2.736179 3.794204 2.749682 17 C 3.169637 2.544598 3.933724 4.743451 4.257775 18 H 4.167163 3.508311 4.757150 5.660066 4.933021 19 H 2.812943 2.797230 4.277707 4.932950 4.555642 20 H 3.544802 2.812923 4.220720 4.938774 4.776666 21 H 2.899372 2.166676 2.860919 3.813424 2.644857 22 H 2.210642 1.102591 2.136300 2.564778 3.061220 23 C 1.608979 2.826881 3.633946 3.849837 3.554991 24 C 2.586862 3.917796 4.997781 5.159803 5.057125 25 H 2.816992 3.871501 5.190831 5.477148 5.381716 26 H 3.553726 4.805643 5.805381 6.015163 5.698661 27 H 2.875511 4.389199 5.390435 5.340298 5.561912 28 C 2.715042 3.891392 4.156379 4.148110 3.790017 29 C 3.310001 3.948595 3.692953 3.759491 2.985373 30 H 4.344852 5.025224 4.633662 4.595038 3.855669 31 H 3.558345 3.865624 3.681838 4.049611 2.824787 32 H 3.105165 3.535554 2.934351 2.832258 2.277343 33 C 3.273088 4.655205 4.780419 4.412296 4.596100 34 H 4.305160 5.591499 5.529772 5.124263 5.198782 35 H 3.041775 4.307335 4.237780 3.665161 4.201735 36 H 3.543400 5.088276 5.467986 5.099598 5.423998 37 H 3.597912 4.755546 5.130422 5.214862 4.678173 38 H 2.218720 2.859096 3.686401 4.181551 3.430783 39 H 2.295482 3.713678 4.336577 3.881683 4.799721 40 H 2.804891 2.752560 3.253309 2.905601 4.259972 41 H 4.604976 5.071376 5.664208 5.136915 6.606958 42 H 4.609814 5.019513 5.125427 4.331859 6.013787 43 H 4.449533 5.564664 5.798587 4.987138 6.375504 44 H 4.449806 5.616317 6.287776 5.709621 6.946809 45 H 6.701091 7.784845 8.157652 7.362436 8.819913 46 H 6.539551 7.325052 7.477785 6.602758 8.238832 47 H 6.539291 7.364123 7.865500 7.167706 8.691265 11 12 13 14 15 11 H 0.000000 12 C 2.902418 0.000000 13 C 2.753684 1.538709 0.000000 14 H 3.809916 2.182018 1.096888 0.000000 15 H 2.812881 2.187474 1.098717 1.769783 0.000000 16 H 2.292023 2.202875 1.094528 1.765518 1.771736 17 C 4.270297 1.537672 2.507218 2.686835 2.821748 18 H 4.998661 2.189286 2.734248 2.451777 3.163840 19 H 4.837332 2.198103 3.480680 3.706011 3.835102 20 H 4.401019 2.181806 2.777867 3.036341 2.646272 21 H 3.346728 1.100511 2.140684 2.513866 3.067117 22 H 2.408575 2.136840 2.801329 3.767017 2.593945 23 C 4.657421 3.263127 4.754139 5.333496 5.333695 24 C 5.974286 4.217872 5.756025 6.209577 6.232760 25 H 6.051905 3.957105 5.449415 5.809699 5.832599 26 H 6.795116 4.899588 6.414383 6.744922 7.004496 27 H 6.387565 4.978424 6.502481 7.056436 6.864253 28 C 5.235670 4.451935 5.808250 6.417072 6.474662 29 C 4.675225 4.421885 5.498483 6.119339 6.264924 30 H 5.568966 5.488784 6.503083 7.089618 7.295896 31 H 4.551452 3.953490 4.919107 5.398481 5.809390 32 H 3.886813 4.278258 5.209557 5.975510 5.862150 33 C 5.864114 5.566193 6.909493 7.642094 7.426300 34 H 6.590406 6.450775 7.738210 8.449049 8.316107 35 H 5.275361 5.457974 6.695301 7.542401 7.096562 36 H 6.548676 5.987477 7.418839 8.121822 7.868424 37 H 6.185981 5.062164 6.439730 6.906759 7.186429 38 H 4.604530 2.756797 4.195738 4.608513 4.936863 39 H 5.261796 4.936774 6.253360 7.094008 6.377477 40 H 3.599581 4.111701 4.820194 5.801580 4.459039 41 H 6.050157 6.336316 7.151905 8.051199 6.706684 42 H 5.493548 6.491540 7.223064 8.240033 6.852777 43 H 6.549711 6.988057 8.108642 9.058903 8.043766 44 H 7.030402 6.847546 8.048882 8.890272 7.922094 45 H 8.816754 9.146956 10.246675 11.163420 10.043099 46 H 7.968912 8.784461 9.679753 10.669151 9.363485 47 H 8.370852 8.671691 9.628757 10.524643 9.257748 16 17 18 19 20 16 H 0.000000 17 C 3.478587 0.000000 18 H 3.718680 1.096730 0.000000 19 H 4.352107 1.095186 1.768155 0.000000 20 H 3.817789 1.098250 1.770110 1.769387 0.000000 21 H 2.473746 2.148957 2.498149 2.514982 3.070553 22 H 3.264954 2.722162 3.735510 3.079735 2.534950 23 C 5.072160 3.559335 4.299891 2.902935 4.270255 24 C 6.275474 3.941172 4.598008 2.961527 4.530069 25 H 6.134915 3.304817 3.912984 2.233287 3.786984 26 H 6.903635 4.591830 5.054812 3.597787 5.302583 27 H 7.001564 4.723373 5.484247 3.758334 5.138457 28 C 5.875954 5.018645 5.690409 4.434449 5.771724 29 C 5.287685 5.381618 5.974594 5.079800 6.190030 30 H 6.207630 6.449119 6.994655 6.118104 7.279129 31 H 4.688403 4.949689 5.379515 4.765919 5.860311 32 H 4.887938 5.418780 6.120264 5.258006 6.096578 33 C 6.953270 6.103640 6.906396 5.467990 6.684700 34 H 7.680817 7.069145 7.816965 6.449983 7.706694 35 H 6.677722 6.127603 7.029202 5.616513 6.582574 36 H 7.600902 6.271714 7.085292 5.496437 6.778728 37 H 6.554816 5.451907 5.973059 4.765738 6.294954 38 H 4.525311 3.080529 3.610992 2.551376 3.994486 39 H 6.582330 5.113230 6.131162 4.499930 5.246222 40 H 5.157957 4.459610 5.536181 4.475729 4.089780 41 H 7.596222 6.293052 7.344038 6.045531 5.772736 42 H 7.420110 6.847086 7.937702 6.687114 6.484672 43 H 8.322499 7.256766 8.323004 6.748669 7.189236 44 H 8.485272 6.736572 7.758611 6.112936 6.552598 45 H 10.568067 9.165132 10.210663 8.595343 8.925210 46 H 9.903333 8.988318 10.073305 8.614318 8.659878 47 H 10.040929 8.570075 9.608114 8.121581 8.134466 21 22 23 24 25 21 H 0.000000 22 H 3.044980 0.000000 23 C 2.948753 3.652327 0.000000 24 C 4.036098 4.483137 1.551067 0.000000 25 H 3.956267 4.260004 2.208860 1.096442 0.000000 26 H 4.516840 5.466790 2.194072 1.098554 1.767041 27 H 4.920968 4.808855 2.214202 1.095039 1.759111 28 C 3.924281 4.804113 1.566674 2.551820 3.520115 29 C 3.742343 4.977545 2.579402 3.915302 4.743589 30 H 4.752583 6.041132 3.525521 4.692639 5.611101 31 H 3.088100 4.960424 2.766210 4.126215 4.793899 32 H 3.793748 4.488154 2.939569 4.392596 5.141505 33 C 5.228996 5.378517 2.624786 3.183487 4.214005 34 H 6.002828 6.366330 3.556873 4.101034 5.172777 35 H 5.280328 4.916321 2.962611 3.716410 4.619393 36 H 5.740713 5.685179 2.869602 2.863264 3.876218 37 H 4.399085 5.685373 2.138238 2.627547 3.623637 38 H 2.167593 3.796694 1.099598 2.135352 2.492700 39 H 5.170326 3.868068 2.880401 2.967232 3.422211 40 H 4.886940 2.048352 4.377953 4.933301 4.847983 41 H 7.086926 4.383220 5.891131 5.895877 5.771322 42 H 7.137167 4.491219 5.947386 6.311945 6.444039 43 H 7.328931 5.459601 5.194293 5.262664 5.702183 44 H 7.284743 5.373990 5.135268 4.757341 4.927984 45 H 9.586452 7.488081 7.395881 7.101600 7.382209 46 H 9.326163 6.905032 7.543842 7.567922 7.811971 47 H 9.290679 6.836459 7.502640 7.222705 7.261531 26 27 28 29 30 26 H 0.000000 27 H 1.769171 0.000000 28 C 2.738370 2.883141 0.000000 29 C 4.093805 4.358796 1.536351 0.000000 30 H 4.699941 5.046403 2.180313 1.097032 0.000000 31 H 4.225408 4.798435 2.191941 1.096745 1.771502 32 H 4.797276 4.721227 2.191121 1.096367 1.765814 33 C 3.469309 2.947696 1.537815 2.513681 2.769349 34 H 4.173892 3.881845 2.173777 2.740837 2.541229 35 H 4.246651 3.402741 2.192387 2.780763 3.141887 36 H 3.122679 2.310396 2.201593 3.487321 3.774407 37 H 2.347654 3.057933 1.102037 2.133173 2.434413 38 H 2.469166 3.074061 2.124060 2.673931 3.636368 39 H 3.903870 2.337645 3.340366 4.386315 5.119974 40 H 6.020278 4.791559 5.288830 5.702766 6.647265 41 H 6.947563 5.335342 6.703098 7.465435 8.294343 42 H 7.344088 5.769706 6.430753 6.931640 7.647454 43 H 6.099047 4.430421 5.289165 6.119959 6.629311 44 H 5.617162 3.848713 5.625755 6.728891 7.377451 45 H 7.862196 6.116817 7.572982 8.545444 9.006568 46 H 8.462454 6.727453 7.771942 8.492582 9.012513 47 H 8.119132 6.356364 8.006239 8.944317 9.580069 31 32 33 34 35 31 H 0.000000 32 H 1.772534 0.000000 33 C 3.483359 2.762261 0.000000 34 H 3.760303 3.077527 1.096955 0.000000 35 H 3.790478 2.577959 1.096151 1.767792 0.000000 36 H 4.354940 3.789491 1.095458 1.765917 1.771642 37 H 2.522458 3.063614 2.133900 2.441281 3.065454 38 H 2.403770 3.165419 3.501905 4.290290 3.890425 39 H 5.071525 4.188224 2.808652 3.823305 2.408593 40 H 6.053274 5.083107 5.273179 6.260290 4.560696 41 H 8.004792 6.947530 6.242312 7.183546 5.553386 42 H 7.584109 6.233193 5.801217 6.604143 4.895191 43 H 6.985016 5.694367 4.222155 4.886441 3.500828 44 H 7.448976 6.479659 4.820510 5.656126 4.385784 45 H 9.412500 8.183142 6.432647 6.991227 5.868006 46 H 9.324182 7.922349 6.731128 7.333328 5.931862 47 H 9.678838 8.508207 7.124392 7.870911 6.497406 36 37 38 39 40 36 H 0.000000 37 H 2.514165 0.000000 38 H 3.848031 2.407548 0.000000 39 H 2.517438 4.127851 3.930940 0.000000 40 H 5.387683 6.262979 4.970857 3.046747 0.000000 41 H 5.970677 7.563370 6.704825 3.521980 2.476917 42 H 5.755970 7.409317 6.801000 3.530519 2.474828 43 H 3.886932 6.084670 6.252509 2.385663 3.838862 44 H 4.206597 6.278963 6.152774 2.378961 3.842491 45 H 5.845450 8.227157 8.459687 4.542016 5.653779 46 H 6.401588 8.602290 8.552101 4.705139 4.910438 47 H 6.601931 8.741567 8.478484 4.701463 4.912771 41 42 43 44 45 41 H 0.000000 42 H 1.741525 0.000000 43 H 3.071412 2.525556 0.000000 44 H 2.523581 3.071009 1.756451 0.000000 45 H 3.777940 3.775631 2.504163 2.503508 0.000000 46 H 3.127596 2.583819 2.530046 3.083451 1.770085 47 H 2.586815 3.122476 3.083793 2.529719 1.770100 46 47 46 H 0.000000 47 H 1.769716 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.617273 -0.758644 -0.041142 2 6 0 4.130365 -0.398587 -0.121136 3 6 0 3.221763 -1.566938 0.273044 4 6 0 1.737294 -1.319446 0.234809 5 6 0 1.100674 -0.182480 -0.114059 6 5 0 -0.451034 0.019116 -0.147691 7 6 0 -1.402254 -1.146954 0.418643 8 6 0 -1.511452 -0.968639 1.958866 9 1 0 -0.537304 -0.743858 2.407234 10 1 0 -2.192883 -0.151295 2.221327 11 1 0 -1.888874 -1.876718 2.441537 12 6 0 -2.793442 -1.297411 -0.254792 13 6 0 -3.670994 -2.376846 0.402739 14 1 0 -4.609205 -2.503024 -0.151338 15 1 0 -3.159492 -3.349215 0.409399 16 1 0 -3.933090 -2.130271 1.436421 17 6 0 -2.645004 -1.610769 -1.752861 18 1 0 -3.623197 -1.687679 -2.242799 19 1 0 -2.071288 -0.841181 -2.280133 20 1 0 -2.126643 -2.567999 -1.898344 21 1 0 -3.328036 -0.340143 -0.160067 22 1 0 -0.885965 -2.108853 0.264033 23 6 0 -1.019988 1.395294 -0.756985 24 6 0 -0.435773 1.625543 -2.175254 25 1 0 -0.655470 0.789381 -2.849605 26 1 0 -0.864008 2.530066 -2.628327 27 1 0 0.652598 1.745757 -2.164935 28 6 0 -0.851621 2.692510 0.105193 29 6 0 -1.719848 2.671508 1.372519 30 1 0 -1.730414 3.658592 1.851094 31 1 0 -2.757949 2.399205 1.146582 32 1 0 -1.338057 1.956636 2.110905 33 6 0 0.595998 3.057189 0.474354 34 1 0 0.622916 4.035734 0.969367 35 1 0 1.031794 2.327183 1.166251 36 1 0 1.247481 3.118299 -0.404204 37 1 0 -1.232854 3.510478 -0.527322 38 1 0 -2.107295 1.296505 -0.887825 39 1 0 1.740508 0.649618 -0.410080 40 1 0 1.143849 -2.187183 0.527591 41 1 0 3.438723 -2.435647 -0.370708 42 1 0 3.482239 -1.908763 1.288632 43 1 0 3.924194 0.459802 0.531658 44 1 0 3.885451 -0.074429 -1.141128 45 1 0 6.247261 0.090827 -0.327438 46 1 0 5.900975 -1.055410 0.976183 47 1 0 5.861259 -1.593979 -0.709124 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5405972 0.2894428 0.2317818 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1149.7586187420 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.73D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006351 0.000313 0.003362 Ang= 0.82 deg. ExpMin= 1.27D-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) = -615.123779913 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0103 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 0.000032122 -0.000044084 0.000058322 2 6 0.000006883 0.000009142 -0.000016331 3 6 0.000026317 -0.000000567 0.000010831 4 6 0.000018166 0.000289247 -0.000011939 5 6 -0.000181872 -0.000309457 -0.000230451 6 5 0.000093332 0.000093821 0.000125661 7 6 0.000726858 -0.000328703 -0.000499099 8 6 0.000021499 0.000402123 -0.000174129 9 1 -0.000173090 -0.000082969 0.000301579 10 1 0.000131487 0.000052760 0.000025979 11 1 -0.000206889 -0.000050707 -0.000071049 12 6 0.000209929 -0.000125792 -0.000113408 13 6 -0.000018133 -0.000145050 0.000241567 14 1 -0.000024267 0.000046815 -0.000002042 15 1 0.000035930 0.000005666 -0.000026554 16 1 -0.000051863 0.000012947 0.000258054 17 6 -0.000070033 -0.000040172 0.000058439 18 1 -0.000023116 0.000007688 0.000014967 19 1 0.000048814 -0.000039596 0.000024115 20 1 0.000007588 -0.000024586 -0.000011534 21 1 0.000024194 -0.000061794 0.000084068 22 1 -0.000214988 0.000171632 -0.000249912 23 6 -0.000266748 -0.000028200 -0.000041210 24 6 -0.000269637 -0.000078725 -0.000021079 25 1 0.000007846 -0.000003552 -0.000006332 26 1 0.000011971 -0.000033656 -0.000023898 27 1 0.000003058 0.000031375 0.000123805 28 6 0.000004789 -0.000214203 0.000305871 29 6 0.000024017 0.000115702 0.000068499 30 1 -0.000066764 -0.000027911 0.000051026 31 1 0.000075597 0.000061892 0.000027724 32 1 -0.000024740 -0.000079366 -0.000075448 33 6 -0.000075400 0.000334739 -0.000016058 34 1 0.000045191 0.000052674 0.000033288 35 1 0.000032134 0.000113657 -0.000025607 36 1 0.000001987 0.000018135 -0.000089785 37 1 -0.000079360 0.000048071 0.000031237 38 1 0.000217041 0.000030605 -0.000031086 39 1 0.000007512 -0.000069004 -0.000146626 40 1 -0.000103920 -0.000036024 -0.000063559 41 1 -0.000027375 0.000025820 0.000081702 42 1 0.000045425 -0.000050632 -0.000015026 43 1 0.000027233 -0.000058772 -0.000010738 44 1 -0.000023727 0.000003838 0.000032969 45 1 0.000014272 -0.000010896 0.000017129 46 1 0.000005702 0.000003250 -0.000005271 47 1 -0.000004969 0.000012817 0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726858 RMS 0.000135903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644694 RMS 0.000153705 Search for a local minimum. Step number 10 out of a maximum of 259 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 7 6 8 9 10 DE= -1.43D-04 DEPred=-1.61D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 1.6585D+00 5.6189D-01 Trust test= 8.85D-01 RLast= 1.87D-01 DXMaxT set to 9.86D-01 ITU= 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00208 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00238 0.00241 0.00274 Eigenvalues --- 0.00381 0.00475 0.00793 0.01050 0.01542 Eigenvalues --- 0.01682 0.01870 0.03061 0.03321 0.03408 Eigenvalues --- 0.03427 0.03460 0.03709 0.04035 0.04616 Eigenvalues --- 0.04662 0.04742 0.04945 0.04981 0.05093 Eigenvalues --- 0.05118 0.05218 0.05236 0.05282 0.05294 Eigenvalues --- 0.05324 0.05340 0.05375 0.05386 0.05386 Eigenvalues --- 0.05388 0.05400 0.05452 0.05477 0.05505 Eigenvalues --- 0.05533 0.05925 0.06157 0.08264 0.09985 Eigenvalues --- 0.12168 0.13281 0.14771 0.15053 0.15765 Eigenvalues --- 0.15986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16018 0.16028 0.16054 0.16091 0.16303 Eigenvalues --- 0.16717 0.17157 0.17258 0.18231 0.19113 Eigenvalues --- 0.19392 0.21007 0.21422 0.21889 0.22052 Eigenvalues --- 0.22245 0.23492 0.25860 0.26267 0.27218 Eigenvalues --- 0.27987 0.28296 0.28323 0.28467 0.28495 Eigenvalues --- 0.28518 0.28519 0.28569 0.28602 0.29577 Eigenvalues --- 0.30979 0.31917 0.33247 0.34522 0.34666 Eigenvalues --- 0.34741 0.34797 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34870 0.35007 Eigenvalues --- 0.35297 0.35428 0.36142 0.48639 0.66104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-7.38368267D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95641 0.02470 0.01889 Iteration 1 RMS(Cart)= 0.02520824 RMS(Int)= 0.00013134 Iteration 2 RMS(Cart)= 0.00023151 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89501 0.00009 -0.00003 0.00027 0.00024 2.89525 R2 2.07048 0.00001 -0.00000 0.00010 0.00010 2.07058 R3 2.07312 -0.00001 0.00000 0.00007 0.00007 2.07319 R4 2.07312 -0.00001 0.00000 0.00006 0.00006 2.07318 R5 2.89442 0.00004 -0.00002 0.00013 0.00010 2.89452 R6 2.07481 -0.00006 0.00000 -0.00005 -0.00004 2.07477 R7 2.07478 -0.00004 0.00001 0.00000 0.00001 2.07479 R8 2.84488 0.00022 0.00004 0.00003 0.00007 2.84494 R9 2.08397 -0.00006 0.00001 -0.00001 -0.00000 2.08396 R10 2.08394 -0.00003 0.00002 -0.00000 0.00002 2.08396 R11 2.54916 -0.00011 0.00001 0.00048 0.00050 2.54966 R12 2.06220 0.00012 -0.00001 0.00029 0.00028 2.06247 R13 2.95763 -0.00018 0.00008 -0.00145 -0.00137 2.95626 R14 2.06093 -0.00009 -0.00006 0.00024 0.00018 2.06111 R15 3.03845 -0.00022 0.00020 -0.00133 -0.00113 3.03732 R16 3.04053 0.00007 0.00020 -0.00012 0.00009 3.04062 R17 2.93730 0.00030 0.00013 0.00013 0.00026 2.93755 R18 2.93459 -0.00060 -0.00007 -0.00131 -0.00138 2.93321 R19 2.08360 -0.00021 0.00007 -0.00082 -0.00075 2.08284 R20 2.07054 0.00025 -0.00010 0.00140 0.00131 2.07185 R21 2.07120 0.00001 -0.00004 0.00003 -0.00001 2.07119 R22 2.07011 0.00020 0.00001 0.00056 0.00056 2.07068 R23 2.90774 -0.00006 -0.00006 -0.00002 -0.00007 2.90767 R24 2.90578 -0.00005 0.00001 -0.00015 -0.00014 2.90564 R25 2.07966 -0.00007 0.00002 -0.00020 -0.00017 2.07949 R26 2.07282 0.00001 0.00001 0.00009 0.00009 2.07291 R27 2.07627 -0.00001 0.00001 0.00005 0.00006 2.07633 R28 2.06836 0.00017 -0.00001 0.00054 0.00053 2.06889 R29 2.07252 -0.00001 0.00000 0.00004 0.00004 2.07256 R30 2.06960 0.00003 -0.00007 0.00065 0.00058 2.07018 R31 2.07539 0.00002 0.00001 0.00010 0.00010 2.07550 R32 2.93109 -0.00025 0.00004 -0.00102 -0.00098 2.93011 R33 2.96058 0.00053 0.00013 0.00129 0.00141 2.96200 R34 2.07794 -0.00008 -0.00003 -0.00000 -0.00003 2.07791 R35 2.07197 0.00001 0.00000 0.00014 0.00014 2.07212 R36 2.07597 -0.00002 0.00000 0.00004 0.00004 2.07601 R37 2.06932 0.00009 -0.00001 0.00030 0.00029 2.06962 R38 2.90328 0.00002 -0.00003 0.00011 0.00007 2.90336 R39 2.90605 -0.00014 -0.00003 -0.00027 -0.00030 2.90575 R40 2.08255 -0.00002 0.00002 -0.00003 -0.00001 2.08254 R41 2.07309 0.00000 -0.00000 0.00012 0.00012 2.07321 R42 2.07255 -0.00005 -0.00001 0.00001 0.00000 2.07255 R43 2.07183 0.00002 -0.00003 0.00009 0.00006 2.07190 R44 2.07294 0.00006 0.00001 0.00020 0.00021 2.07315 R45 2.07143 -0.00011 -0.00004 0.00008 0.00004 2.07146 R46 2.07012 0.00000 -0.00002 0.00019 0.00017 2.07029 A1 1.94144 0.00003 -0.00001 0.00041 0.00039 1.94183 A2 1.94228 -0.00000 -0.00000 0.00019 0.00019 1.94247 A3 1.94231 -0.00001 -0.00001 0.00019 0.00018 1.94249 A4 1.87900 -0.00001 0.00001 -0.00027 -0.00026 1.87874 A5 1.87902 -0.00001 0.00001 -0.00027 -0.00026 1.87876 A6 1.87669 0.00000 0.00001 -0.00030 -0.00029 1.87641 A7 1.96389 -0.00001 0.00000 0.00032 0.00033 1.96421 A8 1.91236 -0.00001 -0.00001 0.00003 0.00001 1.91237 A9 1.91177 0.00000 0.00001 -0.00003 -0.00002 1.91176 A10 1.90918 0.00001 -0.00001 0.00000 -0.00000 1.90918 A11 1.90919 0.00001 -0.00002 0.00017 0.00016 1.90935 A12 1.85422 -0.00000 0.00003 -0.00055 -0.00052 1.85369 A13 2.04093 0.00023 0.00000 0.00177 0.00177 2.04270 A14 1.91129 -0.00008 -0.00004 -0.00020 -0.00024 1.91105 A15 1.91063 -0.00007 -0.00002 -0.00017 -0.00019 1.91044 A16 1.88459 -0.00005 -0.00004 -0.00004 -0.00007 1.88452 A17 1.88311 -0.00005 0.00005 -0.00037 -0.00032 1.88278 A18 1.82033 -0.00000 0.00005 -0.00134 -0.00129 1.81904 A19 2.22748 0.00023 0.00007 0.00117 0.00124 2.22871 A20 1.98089 -0.00008 0.00003 -0.00106 -0.00103 1.97986 A21 2.07481 -0.00015 -0.00010 -0.00010 -0.00020 2.07461 A22 2.19200 -0.00011 -0.00009 0.00041 0.00032 2.19232 A23 2.02238 0.00009 0.00003 -0.00008 -0.00006 2.02232 A24 2.06866 0.00002 0.00005 -0.00024 -0.00019 2.06847 A25 2.07779 -0.00036 -0.00021 -0.00033 -0.00053 2.07726 A26 2.05883 0.00062 -0.00006 0.00188 0.00182 2.06065 A27 2.14656 -0.00027 0.00026 -0.00155 -0.00128 2.14528 A28 1.88324 -0.00035 0.00029 -0.00250 -0.00221 1.88103 A29 2.03477 0.00063 0.00005 0.00157 0.00162 2.03639 A30 1.88208 0.00012 -0.00029 0.00493 0.00465 1.88672 A31 1.95832 -0.00040 -0.00014 -0.00177 -0.00191 1.95640 A32 1.84619 0.00029 0.00013 0.00023 0.00035 1.84654 A33 1.84850 -0.00029 -0.00005 -0.00217 -0.00222 1.84628 A34 1.94611 0.00033 0.00002 0.00230 0.00233 1.94844 A35 1.94606 -0.00018 0.00018 -0.00173 -0.00156 1.94450 A36 1.94520 0.00000 -0.00007 0.00004 -0.00003 1.94517 A37 1.87736 -0.00007 -0.00004 0.00008 0.00004 1.87739 A38 1.87137 -0.00015 0.00005 -0.00135 -0.00130 1.87007 A39 1.87387 0.00005 -0.00014 0.00061 0.00047 1.87434 A40 1.97531 -0.00064 -0.00007 -0.00325 -0.00331 1.97200 A41 1.93451 0.00029 -0.00002 0.00100 0.00098 1.93550 A42 1.88975 0.00005 0.00004 -0.00125 -0.00122 1.88853 A43 1.90542 0.00027 -0.00009 0.00285 0.00277 1.90819 A44 1.87170 0.00014 0.00009 0.00034 0.00042 1.87213 A45 1.88390 -0.00009 0.00006 0.00038 0.00043 1.88433 A46 1.93120 0.00005 -0.00000 0.00094 0.00093 1.93214 A47 1.93685 -0.00002 0.00007 -0.00038 -0.00031 1.93654 A48 1.96287 -0.00016 -0.00012 -0.00039 -0.00050 1.96237 A49 1.87492 0.00001 0.00001 -0.00000 0.00001 1.87492 A50 1.87355 0.00009 0.00004 0.00043 0.00047 1.87402 A51 1.88087 0.00004 0.00001 -0.00060 -0.00059 1.88028 A52 1.94272 -0.00004 -0.00001 0.00019 0.00019 1.94291 A53 1.95672 0.00004 -0.00004 0.00028 0.00024 1.95696 A54 1.93076 0.00001 0.00006 0.00005 0.00011 1.93087 A55 1.87700 0.00002 -0.00001 -0.00004 -0.00005 1.87694 A56 1.87620 0.00001 0.00001 -0.00005 -0.00004 1.87616 A57 1.87700 -0.00003 -0.00002 -0.00047 -0.00048 1.87652 A58 1.91776 -0.00023 -0.00014 0.00007 -0.00006 1.91769 A59 2.05082 0.00029 0.00014 0.00066 0.00080 2.05163 A60 1.89428 -0.00003 0.00007 -0.00048 -0.00041 1.89388 A61 1.91752 0.00004 -0.00021 0.00006 -0.00015 1.91737 A62 1.85145 0.00004 -0.00004 -0.00077 -0.00080 1.85064 A63 1.81949 -0.00013 0.00017 0.00029 0.00047 1.81996 A64 1.95379 0.00003 -0.00007 0.00041 0.00034 1.95413 A65 1.93105 0.00005 -0.00003 0.00058 0.00055 1.93160 A66 1.96280 -0.00012 0.00013 -0.00078 -0.00065 1.96215 A67 1.87146 -0.00003 0.00000 -0.00023 -0.00023 1.87122 A68 1.86363 0.00005 0.00000 0.00014 0.00014 1.86377 A69 1.87647 0.00002 -0.00003 -0.00013 -0.00016 1.87632 A70 1.96266 -0.00017 0.00011 0.00119 0.00130 1.96395 A71 2.01488 0.00041 -0.00002 0.00101 0.00099 2.01586 A72 1.83541 -0.00004 0.00008 -0.00078 -0.00070 1.83471 A73 1.91474 -0.00010 -0.00019 0.00107 0.00088 1.91562 A74 1.86304 0.00007 0.00005 -0.00106 -0.00101 1.86202 A75 1.86232 -0.00019 -0.00002 -0.00192 -0.00193 1.86039 A76 1.93157 0.00011 -0.00004 0.00065 0.00060 1.93218 A77 1.94805 -0.00007 -0.00004 0.00010 0.00006 1.94810 A78 1.94730 -0.00003 0.00007 -0.00007 0.00000 1.94730 A79 1.87984 -0.00002 0.00002 -0.00045 -0.00042 1.87942 A80 1.87155 -0.00001 -0.00005 0.00015 0.00009 1.87164 A81 1.88227 0.00002 0.00005 -0.00042 -0.00037 1.88190 A82 1.92087 0.00005 0.00006 0.00044 0.00050 1.92137 A83 1.94749 0.00006 -0.00000 0.00030 0.00030 1.94779 A84 1.96117 -0.00015 -0.00006 -0.00053 -0.00058 1.96059 A85 1.87495 -0.00003 0.00000 0.00031 0.00031 1.87527 A86 1.87293 0.00002 0.00002 -0.00035 -0.00033 1.87260 A87 1.88277 0.00006 -0.00002 -0.00017 -0.00019 1.88258 D1 3.14120 0.00000 0.00000 -0.00014 -0.00014 3.14106 D2 -1.01398 0.00000 -0.00001 0.00010 0.00009 -1.01389 D3 1.01360 -0.00001 0.00002 -0.00057 -0.00054 1.01305 D4 -1.04682 0.00000 0.00000 -0.00008 -0.00008 -1.04690 D5 1.08118 0.00001 -0.00001 0.00016 0.00015 1.08133 D6 3.10876 -0.00000 0.00002 -0.00050 -0.00048 3.10827 D7 1.04600 -0.00000 0.00001 -0.00020 -0.00019 1.04580 D8 -3.10918 -0.00000 -0.00001 0.00004 0.00003 -3.10915 D9 -1.08161 -0.00001 0.00003 -0.00063 -0.00060 -1.08221 D10 3.13741 0.00000 0.00017 -0.00009 0.00008 3.13749 D11 -0.99578 0.00004 0.00010 0.00102 0.00112 -0.99466 D12 0.98997 -0.00004 0.00013 -0.00078 -0.00065 0.98932 D13 1.00760 0.00001 0.00019 -0.00035 -0.00015 1.00745 D14 -3.12559 0.00005 0.00012 0.00077 0.00088 -3.12470 D15 -1.13984 -0.00004 0.00015 -0.00103 -0.00089 -1.14072 D16 -1.01671 0.00001 0.00017 0.00022 0.00039 -1.01632 D17 1.13329 0.00004 0.00010 0.00133 0.00143 1.13471 D18 3.11904 -0.00004 0.00012 -0.00047 -0.00034 3.11869 D19 0.00564 -0.00000 0.00019 -0.00073 -0.00054 0.00510 D20 -3.13948 -0.00000 -0.00023 0.00176 0.00153 -3.13795 D21 -2.15800 -0.00002 0.00026 -0.00172 -0.00146 -2.15946 D22 0.98007 -0.00002 -0.00015 0.00077 0.00061 0.98068 D23 2.16718 0.00003 0.00020 0.00002 0.00022 2.16740 D24 -0.97795 0.00003 -0.00021 0.00251 0.00230 -0.97565 D25 3.13256 -0.00001 -0.00024 0.00347 0.00323 3.13579 D26 0.00942 -0.00000 0.00017 -0.00210 -0.00193 0.00750 D27 -0.00534 -0.00001 0.00019 0.00087 0.00106 -0.00428 D28 -3.12847 0.00000 0.00060 -0.00470 -0.00410 -3.13257 D29 0.12032 -0.00009 0.00184 -0.02355 -0.02170 0.09862 D30 -3.01854 -0.00013 0.00123 -0.02421 -0.02299 -3.04152 D31 -3.04017 -0.00010 0.00141 -0.01784 -0.01642 -3.05660 D32 0.10416 -0.00014 0.00080 -0.01851 -0.01771 0.08645 D33 1.46709 0.00032 -0.00154 0.02829 0.02676 1.49385 D34 -2.59464 -0.00003 -0.00144 0.02492 0.02348 -2.57116 D35 -0.51972 0.00009 -0.00168 0.02682 0.02514 -0.49458 D36 -1.67738 0.00036 -0.00089 0.02900 0.02811 -1.64927 D37 0.54407 0.00001 -0.00079 0.02562 0.02483 0.56890 D38 2.61899 0.00013 -0.00104 0.02753 0.02650 2.64549 D39 0.93371 -0.00003 0.00075 0.00484 0.00559 0.93930 D40 -1.27516 -0.00012 0.00105 0.00414 0.00519 -1.26997 D41 2.95107 -0.00012 0.00068 0.00369 0.00437 2.95544 D42 -2.20503 -0.00006 0.00011 0.00414 0.00426 -2.20077 D43 1.86929 -0.00015 0.00041 0.00344 0.00385 1.87314 D44 -0.18767 -0.00016 0.00004 0.00300 0.00303 -0.18464 D45 -0.75742 -0.00002 -0.00228 -0.00243 -0.00471 -0.76213 D46 1.34140 -0.00000 -0.00220 -0.00194 -0.00414 1.33726 D47 -2.84804 -0.00006 -0.00231 -0.00231 -0.00461 -2.85265 D48 -3.02244 -0.00027 -0.00248 -0.00115 -0.00363 -3.02607 D49 -0.92362 -0.00026 -0.00240 -0.00066 -0.00306 -0.92668 D50 1.17013 -0.00032 -0.00250 -0.00103 -0.00353 1.16660 D51 1.25316 0.00010 -0.00242 0.00219 -0.00023 1.25293 D52 -2.93121 0.00012 -0.00234 0.00268 0.00034 -2.93087 D53 -0.83746 0.00006 -0.00244 0.00231 -0.00013 -0.83759 D54 -3.07997 0.00036 -0.00039 -0.00549 -0.00588 -3.08585 D55 1.05577 0.00027 -0.00022 -0.00761 -0.00783 1.04793 D56 -1.00748 0.00018 -0.00030 -0.00789 -0.00818 -1.01566 D57 -0.89596 0.00006 -0.00007 -0.00926 -0.00934 -0.90529 D58 -3.04341 -0.00004 0.00010 -0.01138 -0.01128 -3.05469 D59 1.17654 -0.00013 0.00002 -0.01166 -0.01164 1.16490 D60 1.11023 0.00003 -0.00002 -0.01115 -0.01117 1.09906 D61 -1.03722 -0.00006 0.00015 -0.01327 -0.01312 -1.05034 D62 -3.10047 -0.00015 0.00007 -0.01355 -0.01347 -3.11394 D63 -3.06432 -0.00017 -0.00064 -0.01493 -0.01556 -3.07988 D64 -0.98466 -0.00013 -0.00058 -0.01457 -0.01515 -0.99981 D65 1.12377 -0.00021 -0.00061 -0.01587 -0.01648 1.10729 D66 -0.90086 -0.00005 -0.00077 -0.01379 -0.01456 -0.91542 D67 1.17880 -0.00001 -0.00072 -0.01343 -0.01415 1.16465 D68 -2.99595 -0.00009 -0.00074 -0.01473 -0.01547 -3.01143 D69 1.13597 0.00006 -0.00070 -0.01167 -0.01236 1.12360 D70 -3.06756 0.00009 -0.00065 -0.01130 -0.01195 -3.07951 D71 -0.95913 0.00002 -0.00067 -0.01261 -0.01328 -0.97241 D72 -3.11062 -0.00020 -0.00017 0.00368 0.00351 -3.10711 D73 -1.00727 -0.00018 -0.00021 0.00395 0.00374 -1.00353 D74 1.08778 -0.00019 -0.00022 0.00358 0.00336 1.09114 D75 0.98524 0.00023 -0.00001 0.00509 0.00508 0.99031 D76 3.08858 0.00025 -0.00005 0.00537 0.00531 3.09390 D77 -1.09955 0.00024 -0.00006 0.00499 0.00493 -1.09462 D78 -1.04383 -0.00003 -0.00010 0.00296 0.00286 -1.04097 D79 1.05952 -0.00001 -0.00014 0.00323 0.00309 1.06261 D80 -3.12861 -0.00001 -0.00015 0.00286 0.00271 -3.12590 D81 0.99414 -0.00014 -0.00022 -0.00672 -0.00694 0.98720 D82 3.08042 -0.00013 -0.00029 -0.00635 -0.00663 3.07378 D83 -1.10409 -0.00015 -0.00027 -0.00663 -0.00690 -1.11099 D84 -3.00700 0.00009 -0.00030 -0.00574 -0.00604 -3.01304 D85 -0.92072 0.00011 -0.00037 -0.00537 -0.00574 -0.92646 D86 1.17796 0.00009 -0.00035 -0.00566 -0.00601 1.17195 D87 -1.05017 -0.00002 -0.00022 -0.00576 -0.00598 -1.05615 D88 1.03611 -0.00000 -0.00029 -0.00539 -0.00568 1.03044 D89 3.13479 -0.00002 -0.00026 -0.00568 -0.00594 3.12885 D90 -1.19534 0.00002 0.00124 0.01067 0.01191 -1.18344 D91 1.01977 0.00008 0.00106 0.01414 0.01520 1.03496 D92 3.06707 0.00005 0.00108 0.01179 0.01288 3.07995 D93 2.87886 0.00006 0.00150 0.00996 0.01146 2.89032 D94 -1.18922 0.00012 0.00132 0.01343 0.01475 -1.17447 D95 0.85809 0.00009 0.00135 0.01109 0.01243 0.87052 D96 0.90133 0.00007 0.00155 0.01067 0.01222 0.91355 D97 3.11644 0.00012 0.00137 0.01413 0.01551 3.13195 D98 -1.11944 0.00009 0.00139 0.01179 0.01319 -1.10625 D99 -2.95224 0.00010 -0.00108 -0.00604 -0.00713 -2.95937 D100 -0.85882 0.00010 -0.00111 -0.00610 -0.00721 -0.86603 D101 1.24848 0.00006 -0.00103 -0.00661 -0.00765 1.24083 D102 1.06332 -0.00023 -0.00099 -0.00927 -0.01026 1.05305 D103 -3.12644 -0.00023 -0.00102 -0.00933 -0.01035 -3.13680 D104 -1.01915 -0.00027 -0.00094 -0.00984 -0.01079 -1.02994 D105 -0.94817 0.00000 -0.00091 -0.00698 -0.00789 -0.95606 D106 1.14525 0.00000 -0.00094 -0.00704 -0.00798 1.13727 D107 -3.03064 -0.00004 -0.00086 -0.00756 -0.00841 -3.03905 D108 3.02277 -0.00002 0.00012 0.00130 0.00142 3.02419 D109 -1.18063 0.00001 0.00016 0.00217 0.00233 -1.17830 D110 0.93669 0.00002 0.00009 0.00179 0.00188 0.93856 D111 -1.02133 -0.00001 0.00010 0.00474 0.00483 -1.01650 D112 1.05847 0.00002 0.00014 0.00560 0.00574 1.06421 D113 -3.10741 0.00003 0.00006 0.00522 0.00529 -3.10212 D114 0.99062 -0.00008 0.00005 0.00300 0.00304 0.99366 D115 3.07041 -0.00005 0.00009 0.00386 0.00395 3.07437 D116 -1.09546 -0.00004 0.00002 0.00348 0.00350 -1.09196 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.093864 0.001800 NO RMS Displacement 0.025184 0.001200 NO Predicted change in Energy=-3.735339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217887 -0.699515 -0.175354 2 6 0 -0.451695 0.167512 -1.246452 3 6 0 -1.654093 -0.524942 -1.895213 4 6 0 -2.392239 0.241051 -2.960512 5 6 0 -2.119728 1.477769 -3.425982 6 5 0 -2.917907 2.226746 -4.543677 7 6 0 -4.257670 1.557197 -5.126845 8 6 0 -5.434970 1.963616 -4.196675 9 1 0 -5.160734 1.881962 -3.138295 10 1 0 -5.749600 2.997729 -4.378046 11 1 0 -6.309697 1.322724 -4.354126 12 6 0 -4.576189 1.824272 -6.622339 13 6 0 -5.913967 1.210413 -7.070708 14 1 0 -6.071822 1.366974 -8.144878 15 1 0 -5.929053 0.126659 -6.890442 16 1 0 -6.770500 1.647451 -6.547297 17 6 0 -3.447563 1.300179 -7.525526 18 1 0 -3.649100 1.516401 -8.581698 19 1 0 -2.478670 1.746474 -7.276187 20 1 0 -3.345599 0.211245 -7.425029 21 1 0 -4.650671 2.912330 -6.768987 22 1 0 -4.163451 0.463220 -5.031107 23 6 0 -2.351507 3.641656 -5.059605 24 6 0 -0.873376 3.488097 -5.502043 25 1 0 -0.754122 2.718263 -6.273718 26 1 0 -0.494159 4.430087 -5.921228 27 1 0 -0.215778 3.208524 -4.672071 28 6 0 -2.495033 4.873184 -4.100675 29 6 0 -3.958091 5.299339 -3.904856 30 1 0 -4.014911 6.264234 -3.385852 31 1 0 -4.479789 5.405592 -4.863705 32 1 0 -4.512332 4.571960 -3.300017 33 6 0 -1.807636 4.730609 -2.732629 34 1 0 -1.860142 5.679132 -2.183905 35 1 0 -2.293075 3.966249 -2.114816 36 1 0 -0.748565 4.465723 -2.824465 37 1 0 -1.990653 5.703251 -4.621313 38 1 0 -2.909600 3.933386 -5.960997 39 1 0 -1.257939 1.975188 -2.979324 40 1 0 -3.239230 -0.304916 -3.379688 41 1 0 -1.334993 -1.487866 -2.327751 42 1 0 -2.381164 -0.805975 -1.115134 43 1 0 -0.774792 1.117734 -0.801353 44 1 0 0.282095 0.425821 -2.021230 45 1 0 1.074514 -0.184881 0.273993 46 1 0 -0.482402 -0.946870 0.632113 47 1 0 0.581739 -1.644398 -0.597722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532099 0.000000 3 C 2.548078 1.531713 0.000000 4 C 3.931225 2.590197 1.505479 0.000000 5 C 4.557586 3.041293 2.563381 1.349220 0.000000 6 B 6.121966 4.603732 4.022857 2.593401 1.564385 7 C 7.045610 5.610180 4.642990 3.147232 2.733137 8 C 7.430887 6.063237 5.077861 3.708577 3.438146 9 H 6.661277 5.356628 4.431137 3.223160 3.081210 10 H 8.181879 6.773833 5.945322 4.569524 4.048787 11 H 8.010053 6.731148 5.579854 4.296354 4.294337 12 C 8.421181 6.975420 6.033505 4.548099 4.046105 13 C 9.423023 8.052703 6.924141 5.498722 5.267993 14 H 10.360701 8.978465 7.883780 6.456368 6.156241 15 H 9.141108 7.864970 6.606980 5.288336 5.323433 16 H 9.744099 8.379528 7.248366 5.831995 5.603667 17 C 8.453362 7.048754 6.184499 4.803625 4.312881 18 H 9.514751 8.114723 7.270228 5.899487 5.377906 19 H 7.979732 6.554347 5.898656 4.571523 3.876226 20 H 8.129311 6.822859 5.829411 4.565271 4.370265 21 H 8.956800 7.460819 6.674428 5.171144 4.431627 22 H 6.642772 5.309256 4.136082 2.733847 2.789720 23 C 7.021643 5.497191 5.278286 3.996495 2.721186 24 C 6.862986 5.414256 5.451901 4.394273 3.147196 25 H 7.058049 5.645459 5.522648 4.449421 3.393127 26 H 7.735302 6.326522 6.488956 5.469604 4.193436 27 H 5.973383 4.586751 4.870160 4.058610 2.858895 28 C 7.336420 5.870705 5.891605 4.771498 3.482084 29 C 8.205744 6.759999 6.577942 5.378657 4.267704 30 H 8.758864 7.378589 7.340871 6.252417 5.148163 31 H 9.017823 7.533097 7.208865 5.886637 4.802576 32 H 7.741249 6.332856 6.010109 4.833925 3.913367 33 C 6.334718 4.986899 5.324064 4.533191 3.340526 34 H 7.002830 5.765457 6.214204 5.518964 4.388803 35 H 5.642322 4.309889 4.541731 3.821274 2.818110 36 H 5.884854 4.588342 5.156571 4.535199 3.342122 37 H 8.101828 6.663519 6.807002 5.723212 4.393196 38 H 8.044789 6.515371 6.163083 4.785804 3.616664 39 H 4.146607 2.630698 2.753704 2.072251 1.090692 40 H 4.730236 3.541785 2.182828 1.091413 2.105562 41 H 2.768709 2.165571 1.102786 2.123042 3.258360 42 H 2.765789 2.165126 1.102785 2.121746 3.259425 43 H 2.163257 1.097919 2.160575 2.836667 2.971053 44 H 2.162814 1.097931 2.160707 2.840503 2.974673 45 H 1.095706 2.182944 3.502341 4.760443 5.163081 46 H 1.097083 2.184444 2.817491 4.238583 5.002784 47 H 1.097080 2.184457 2.817022 4.240547 5.004488 6 7 8 9 10 6 B 0.000000 7 C 1.607278 0.000000 8 C 2.554458 1.554487 0.000000 9 H 2.669129 2.208014 1.096376 0.000000 10 H 2.939444 2.204923 1.096028 1.768808 0.000000 11 H 3.515313 2.205196 1.095756 1.763834 1.766331 12 C 2.689371 1.552188 2.576969 3.533212 2.791191 13 C 4.049097 2.577244 3.009455 4.059828 3.236038 14 H 4.863644 3.526451 4.043497 5.114799 4.117306 15 H 4.357140 2.819617 3.297713 4.213076 3.819343 16 H 4.380930 2.887932 2.721953 3.777253 2.751570 17 C 3.167094 2.544799 3.933343 4.745653 4.252961 18 H 4.164714 3.508280 4.755813 5.661210 4.927182 19 H 2.808950 2.796487 4.274372 4.932948 4.545750 20 H 3.542224 2.815157 4.225937 4.945917 4.777846 21 H 2.902498 2.165055 2.851661 3.808378 2.632781 22 H 2.213366 1.102193 2.136405 2.567127 3.060407 23 C 1.609025 2.825411 3.614998 3.831411 3.525082 24 C 2.586422 3.914408 4.983590 5.152515 5.028060 25 H 2.813645 3.865002 5.176287 5.472523 5.350371 26 H 3.553436 4.800891 5.785255 6.001214 5.661512 27 H 2.877825 4.389828 5.386629 5.344607 5.545636 28 C 2.716378 3.893030 4.137395 4.120624 3.766494 29 C 3.306191 3.947990 3.659696 3.703029 2.954796 30 H 4.341116 5.024558 4.601013 4.536353 3.829315 31 H 3.556255 3.863770 3.633800 3.982046 2.765156 32 H 3.096596 3.534253 2.908387 2.771762 2.274023 33 C 3.283585 4.669634 4.791371 4.418441 4.609702 34 H 4.313508 5.603514 5.534952 5.120865 5.208844 35 H 3.052156 4.328450 4.268042 3.689882 4.243561 36 H 3.560162 5.106299 5.486884 5.122650 5.438655 37 H 3.598876 4.752334 5.101814 5.181795 4.637748 38 H 2.218442 2.856462 3.656545 4.152540 3.383310 39 H 2.294772 3.712808 4.350824 3.907144 4.814253 40 H 2.804894 2.749043 3.261131 2.921110 4.266865 41 H 4.605897 5.064521 5.675862 5.162269 6.619141 42 H 4.608731 5.019928 5.147063 4.363966 6.038305 43 H 4.452847 5.570767 5.827606 5.028105 6.409044 44 H 4.454895 5.615543 6.307314 5.743916 6.967829 45 H 6.705619 7.786917 8.183905 7.402288 8.850933 46 H 6.541585 7.327250 7.504402 6.641164 8.270728 47 H 6.542465 7.360913 7.884860 7.201786 8.713556 11 12 13 14 15 11 H 0.000000 12 C 2.898516 0.000000 13 C 2.747550 1.538671 0.000000 14 H 3.798466 2.182696 1.096937 0.000000 15 H 2.829905 2.187238 1.098748 1.769851 0.000000 16 H 2.264462 2.202703 1.094810 1.766092 1.771607 17 C 4.272013 1.537601 2.509595 2.697182 2.817494 18 H 4.998865 2.189375 2.739771 2.466318 3.160683 19 H 4.836815 2.198444 3.482937 3.716098 3.831154 20 H 4.410409 2.181861 2.778560 3.047324 2.639540 21 H 3.333282 1.100419 2.140904 2.510154 3.067405 22 H 2.409030 2.134206 2.789726 3.762209 2.586069 23 C 4.641381 3.270204 4.758844 5.341707 5.339102 24 C 5.963232 4.211199 5.749444 6.205447 6.227904 25 H 6.041257 3.940679 5.434409 5.796995 5.820367 26 H 6.777315 4.893342 6.407958 6.740742 6.999781 27 H 6.386954 4.973217 6.497328 7.053010 6.860071 28 C 5.217439 4.470555 5.824611 6.437586 6.488821 29 C 4.641698 4.454531 5.528777 6.157039 6.289279 30 H 5.533726 5.522965 6.536489 7.131786 7.322289 31 H 4.503115 3.990982 4.952499 5.441608 5.837393 32 H 3.859949 4.311808 5.242393 6.014700 5.887185 33 C 5.874648 5.589412 6.933445 7.667449 7.447808 34 H 6.594443 6.475843 7.764263 8.477390 8.338913 35 H 5.304337 5.488027 6.728028 7.576069 7.125265 36 H 6.568447 6.004316 7.437002 8.139171 7.886514 37 H 6.157479 5.073024 6.448063 6.919158 7.194325 38 H 4.578018 2.768258 4.203838 4.621196 4.946932 39 H 5.275988 4.930022 6.245230 7.087054 6.366570 40 H 3.609225 4.103131 4.803547 5.790149 4.443737 41 H 6.062449 6.318156 7.123436 8.026619 6.673097 42 H 5.518678 6.485803 7.212169 8.231644 6.841894 43 H 6.580228 6.988112 8.107066 9.058036 8.039008 44 H 7.049721 6.835847 8.031438 8.874520 7.897917 45 H 8.844147 9.139286 10.233785 11.151491 10.023779 46 H 7.998188 8.778690 9.668982 10.659787 9.349188 47 H 8.390845 8.656322 9.604358 10.502276 9.226342 16 17 18 19 20 16 H 0.000000 17 C 3.481299 0.000000 18 H 3.728149 1.096753 0.000000 19 H 4.354410 1.095492 1.768388 0.000000 20 H 3.816156 1.098305 1.770149 1.769363 0.000000 21 H 2.478455 2.149151 2.497535 2.516756 3.070742 22 H 3.240053 2.726741 3.739042 3.086359 2.542288 23 C 5.071250 3.572761 4.313420 2.919097 4.283826 24 C 6.265509 3.938008 4.590915 2.959359 4.532937 25 H 6.117049 3.291293 3.892575 2.218871 3.785024 26 H 6.894018 4.592678 5.051863 3.602219 5.309496 27 H 6.994127 4.714702 5.471394 3.746958 5.134027 28 C 5.888203 5.040167 5.716592 4.456508 5.788650 29 C 5.313042 5.418778 6.023200 5.116386 6.217351 30 H 6.237202 6.488499 7.047875 6.156696 7.307640 31 H 4.712267 5.000519 5.444200 4.818059 5.901525 32 H 4.919035 5.449147 6.162609 5.284797 6.114966 33 C 6.977649 6.117930 6.923419 5.477160 6.693922 34 H 7.707480 7.087174 7.839671 6.463723 7.718402 35 H 6.713498 6.141381 7.047065 5.621531 6.588340 36 H 7.620094 6.277359 7.089240 5.495945 6.783093 37 H 6.557885 5.472118 5.997066 4.789844 6.313384 38 H 4.525018 3.109812 3.640981 2.588052 4.023408 39 H 6.574662 5.090976 6.108578 4.472754 5.218630 40 H 5.129849 4.450585 5.526852 4.468709 4.079524 41 H 7.561714 6.265222 7.313860 6.021293 5.736876 42 H 7.402295 6.831268 7.921532 6.669564 6.463718 43 H 8.321358 7.238197 8.303876 6.724731 7.162671 44 H 8.468576 6.706126 7.725503 6.081162 6.512085 45 H 10.556121 9.137127 10.179889 8.565073 8.886465 46 H 9.890127 8.965963 10.049377 8.589552 8.628827 47 H 10.014447 8.538166 9.572592 8.091108 8.091942 21 22 23 24 25 21 H 0.000000 22 H 3.042325 0.000000 23 C 2.956359 3.658744 0.000000 24 C 4.025495 4.494024 1.550549 0.000000 25 H 3.932689 4.272332 2.208702 1.096516 0.000000 26 H 4.505427 5.476499 2.194028 1.098575 1.766966 27 H 4.914577 4.821796 2.213397 1.095194 1.759387 28 C 3.951153 4.805945 1.567421 2.551875 3.520876 29 C 3.792192 4.969774 2.581176 3.917533 4.747512 30 H 4.804691 6.031641 3.527928 4.696216 5.616621 31 H 3.142555 4.955313 2.771179 4.134063 4.805254 32 H 3.848020 4.472151 2.937818 4.389268 5.138407 33 C 5.261290 5.389200 2.626106 3.175899 4.206987 34 H 6.038643 6.373187 3.558425 4.096874 5.168809 35 H 5.322623 4.926893 2.963201 3.703712 4.606768 36 H 5.761832 5.705326 2.871299 2.853201 3.866651 37 H 4.413325 5.687433 2.138337 2.632660 3.628995 38 H 2.174104 3.805113 1.099583 2.134275 2.494074 39 H 5.172079 3.864953 2.881072 2.966630 3.414531 40 H 4.881616 2.042401 4.380137 4.948596 4.867318 41 H 7.076723 4.372076 5.899858 5.920255 5.796515 42 H 7.137401 4.485783 5.944842 6.321190 6.455890 43 H 7.338642 5.459141 5.195087 5.265438 5.701658 44 H 7.283962 5.368766 5.148707 4.777940 4.940920 45 H 9.590309 7.483342 7.404544 7.116715 7.392204 46 H 9.329746 6.900039 7.546110 7.579556 7.822885 47 H 9.285817 6.827429 7.513634 7.246533 7.282463 26 27 28 29 30 26 H 0.000000 27 H 1.769210 0.000000 28 C 2.741212 2.879686 0.000000 29 C 4.101241 4.354887 1.536390 0.000000 30 H 4.710405 5.042335 2.180831 1.097095 0.000000 31 H 4.237359 4.800586 2.192016 1.096745 1.771279 32 H 4.799644 4.711886 2.191183 1.096400 1.765953 33 C 3.461603 2.934654 1.537658 2.514365 2.766003 34 H 4.170563 3.872829 2.174084 2.739946 2.535754 35 H 4.235566 3.380661 2.192477 2.784538 3.140221 36 H 3.107400 2.297403 2.201110 3.487581 3.770784 37 H 2.355890 3.062094 1.102031 2.132432 2.436942 38 H 2.466303 3.073017 2.125062 2.681954 3.644988 39 H 3.907005 2.339361 3.344579 4.381485 5.114888 40 H 6.034492 4.812045 5.280754 5.674524 6.614790 41 H 6.974399 5.366987 6.704618 7.445404 8.270223 42 H 7.353616 5.784194 6.417107 6.895223 7.603496 43 H 6.104389 4.434677 5.286602 6.103356 6.607910 44 H 5.643288 3.875341 5.640529 6.728923 7.376552 45 H 7.882856 6.135438 7.580462 8.536191 8.993765 46 H 8.476915 6.743349 7.766788 8.466382 8.979014 47 H 8.148413 6.386486 8.013494 8.930995 9.562914 31 32 33 34 35 31 H 0.000000 32 H 1.772321 0.000000 33 C 3.483891 2.768118 0.000000 34 H 3.757486 3.083122 1.097064 0.000000 35 H 3.796027 2.587796 1.096171 1.768098 0.000000 36 H 4.354755 3.795178 1.095550 1.765865 1.771606 37 H 2.518562 3.063413 2.132289 2.441018 3.064500 38 H 2.415975 3.171331 3.503178 4.291318 3.895420 39 H 5.069407 4.175780 2.820527 3.835954 2.404830 40 H 6.029195 5.040937 5.274908 6.256245 4.553895 41 H 7.990029 6.911025 6.249540 7.187651 5.541717 42 H 7.552455 6.183670 5.796463 6.593204 4.876602 43 H 6.972478 5.669586 4.224862 4.888332 3.484883 44 H 7.453410 6.466242 4.837795 5.675642 4.378914 45 H 9.407423 8.161736 6.442717 7.002865 5.854822 46 H 9.302521 7.884127 6.731382 7.330213 5.912943 47 H 9.670576 8.479095 7.134960 7.881170 6.484249 36 37 38 39 40 36 H 0.000000 37 H 2.510561 0.000000 38 H 3.845945 2.402424 0.000000 39 H 2.546804 4.139015 3.931018 0.000000 40 H 5.410238 6.260881 4.973431 3.047077 0.000000 41 H 6.002986 7.576442 6.713407 3.524660 2.476300 42 H 5.777369 7.403769 6.798763 3.531530 2.472963 43 H 3.911867 6.090762 6.253578 2.390025 3.839948 44 H 4.245969 6.306907 6.165363 2.385411 3.844362 45 H 5.878110 8.247991 8.468081 4.548660 5.654395 46 H 6.427670 8.607985 8.554373 4.709815 4.909863 47 H 6.637897 8.763243 8.489161 4.707212 4.912572 41 42 43 44 45 41 H 0.000000 42 H 1.740658 0.000000 43 H 3.071297 2.525776 0.000000 44 H 2.524110 3.071039 1.756090 0.000000 45 H 3.777905 3.775863 2.504617 2.503783 0.000000 46 H 3.127361 2.584187 2.530396 3.083661 1.769990 47 H 2.586768 3.122413 3.083993 2.530211 1.770001 46 47 46 H 0.000000 47 H 1.769586 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.612703 -0.777756 -0.043365 2 6 0 4.127272 -0.412172 -0.128038 3 6 0 3.213496 -1.566057 0.295879 4 6 0 1.729778 -1.314113 0.256212 5 6 0 1.094594 -0.183700 -0.116752 6 5 0 -0.455847 0.022613 -0.146194 7 6 0 -1.407940 -1.138740 0.426626 8 6 0 -1.541095 -0.929445 1.961192 9 1 0 -0.574843 -0.693381 2.422354 10 1 0 -2.228559 -0.108434 2.194885 11 1 0 -1.924371 -1.828599 2.456474 12 6 0 -2.788795 -1.310373 -0.261174 13 6 0 -3.660537 -2.390701 0.402502 14 1 0 -4.599128 -2.524590 -0.149215 15 1 0 -3.144065 -3.360436 0.413392 16 1 0 -3.921595 -2.140332 1.435833 17 6 0 -2.620938 -1.638002 -1.754057 18 1 0 -3.592777 -1.726373 -2.254643 19 1 0 -2.045771 -0.870120 -2.282868 20 1 0 -2.094605 -2.593203 -1.883815 21 1 0 -3.333150 -0.357311 -0.181977 22 1 0 -0.887710 -2.102038 0.299163 23 6 0 -1.025015 1.398625 -0.755785 24 6 0 -0.452158 1.621362 -2.179311 25 1 0 -0.674387 0.780460 -2.847028 26 1 0 -0.885676 2.521924 -2.635291 27 1 0 0.636092 1.744479 -2.177135 28 6 0 -0.845673 2.699588 0.099865 29 6 0 -1.690381 2.681215 1.383074 30 1 0 -1.689380 3.668114 1.862289 31 1 0 -2.733368 2.412281 1.176431 32 1 0 -1.297536 1.964690 2.114072 33 6 0 0.606662 3.073944 0.438940 34 1 0 0.637958 4.053379 0.932171 35 1 0 1.061713 2.347340 1.121997 36 1 0 1.239142 3.138293 -0.453281 37 1 0 -1.242058 3.513716 -0.528265 38 1 0 -2.113535 1.302426 -0.878066 39 1 0 1.735606 0.640436 -0.432209 40 1 0 1.135038 -2.172727 0.572834 41 1 0 3.425184 -2.451084 -0.327061 42 1 0 3.475380 -1.885495 1.318381 43 1 0 3.927159 0.462536 0.504629 44 1 0 3.881353 -0.110554 -1.154684 45 1 0 6.246521 0.061293 -0.351330 46 1 0 5.897871 -1.051819 0.979943 47 1 0 5.850896 -1.629984 -0.691868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5374607 0.2901623 0.2318672 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1149.6188445559 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.73D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.003012 0.000112 0.000545 Ang= 0.35 deg. ExpMin= 1.27D-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) = -615.123822781 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0103 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 0.000003153 -0.000093601 0.000067089 2 6 0.000024943 0.000153483 -0.000104861 3 6 -0.000015226 -0.000110691 0.000165337 4 6 -0.000013426 0.000396672 -0.000068844 5 6 0.000113769 -0.000417571 0.000210654 6 5 0.000016946 -0.000038408 0.000084043 7 6 0.000378902 -0.000519686 -0.000178896 8 6 -0.000147818 0.000302836 0.000057266 9 1 -0.000085257 -0.000037679 -0.000098719 10 1 0.000027653 -0.000086709 0.000102906 11 1 0.000000009 0.000043273 0.000024196 12 6 0.000078367 0.000246598 0.000034833 13 6 -0.000033414 -0.000077892 -0.000042539 14 1 0.000019606 0.000018962 -0.000001276 15 1 0.000059642 0.000020786 0.000008245 16 1 0.000123428 0.000013626 -0.000058813 17 6 -0.000127272 -0.000140513 -0.000005244 18 1 -0.000052473 -0.000017708 0.000013448 19 1 -0.000194987 -0.000030227 -0.000010778 20 1 0.000006721 0.000007769 -0.000004529 21 1 0.000034360 0.000028967 -0.000071157 22 1 0.000034774 0.000065633 -0.000052253 23 6 -0.000503697 0.000117181 0.000202392 24 6 0.000036786 -0.000185261 0.000018395 25 1 0.000020475 0.000083124 0.000032614 26 1 -0.000009830 -0.000011854 0.000020274 27 1 -0.000015858 -0.000003139 -0.000019529 28 6 0.000159790 0.000079352 -0.000030792 29 6 -0.000007844 -0.000052374 0.000150604 30 1 0.000034519 -0.000048504 0.000001195 31 1 0.000088958 0.000008774 -0.000009006 32 1 0.000043866 0.000062929 -0.000041092 33 6 -0.000063136 -0.000005689 0.000104230 34 1 -0.000005540 -0.000012242 -0.000054181 35 1 0.000001636 0.000145545 0.000005623 36 1 -0.000084651 0.000007998 -0.000053443 37 1 -0.000042539 0.000047361 -0.000070311 38 1 0.000020880 0.000080474 -0.000033952 39 1 0.000081762 -0.000114125 -0.000136231 40 1 0.000044144 0.000005865 -0.000093625 41 1 0.000000636 0.000052793 -0.000021593 42 1 0.000024553 0.000007898 0.000020874 43 1 -0.000002101 -0.000047788 0.000020505 44 1 -0.000023655 -0.000023408 0.000007633 45 1 -0.000026713 0.000017086 -0.000033402 46 1 -0.000006865 0.000025044 -0.000034086 47 1 -0.000017975 0.000035040 -0.000023207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519686 RMS 0.000114516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488913 RMS 0.000089780 Search for a local minimum. Step number 11 out of a maximum of 259 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 7 6 8 9 10 11 DE= -4.29D-05 DEPred=-3.74D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.6585D+00 3.2503D-01 Trust test= 1.15D+00 RLast= 1.08D-01 DXMaxT set to 9.86D-01 ITU= 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00180 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00238 0.00239 0.00243 0.00264 Eigenvalues --- 0.00345 0.00499 0.00713 0.01051 0.01545 Eigenvalues --- 0.01689 0.01875 0.02966 0.03328 0.03397 Eigenvalues --- 0.03424 0.03554 0.03699 0.04047 0.04605 Eigenvalues --- 0.04679 0.04740 0.04931 0.05031 0.05077 Eigenvalues --- 0.05119 0.05225 0.05239 0.05280 0.05301 Eigenvalues --- 0.05326 0.05340 0.05379 0.05383 0.05386 Eigenvalues --- 0.05396 0.05427 0.05447 0.05473 0.05517 Eigenvalues --- 0.05535 0.05908 0.06130 0.08268 0.10004 Eigenvalues --- 0.12172 0.13297 0.14767 0.14901 0.15792 Eigenvalues --- 0.15836 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16014 Eigenvalues --- 0.16020 0.16032 0.16061 0.16111 0.16287 Eigenvalues --- 0.16810 0.17005 0.17765 0.18341 0.19386 Eigenvalues --- 0.19728 0.21193 0.21756 0.21894 0.22257 Eigenvalues --- 0.22544 0.23086 0.25865 0.26380 0.27242 Eigenvalues --- 0.27840 0.28306 0.28377 0.28473 0.28513 Eigenvalues --- 0.28516 0.28521 0.28586 0.28729 0.30100 Eigenvalues --- 0.30560 0.32256 0.33306 0.34520 0.34700 Eigenvalues --- 0.34713 0.34799 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34870 0.35000 0.35143 Eigenvalues --- 0.35328 0.35618 0.36977 0.47902 0.65867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-3.70910162D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62006 -0.37630 -0.24280 -0.00096 Iteration 1 RMS(Cart)= 0.02640456 RMS(Int)= 0.00015690 Iteration 2 RMS(Cart)= 0.00025280 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89525 -0.00003 0.00029 -0.00028 0.00001 2.89526 R2 2.07058 -0.00003 0.00005 -0.00008 -0.00002 2.07056 R3 2.07319 -0.00003 0.00001 -0.00003 -0.00002 2.07317 R4 2.07318 -0.00003 0.00001 -0.00003 -0.00002 2.07316 R5 2.89452 -0.00005 0.00016 -0.00031 -0.00015 2.89437 R6 2.07477 -0.00003 -0.00007 -0.00000 -0.00007 2.07469 R7 2.07479 -0.00003 -0.00005 0.00000 -0.00004 2.07475 R8 2.84494 0.00002 -0.00020 -0.00018 -0.00038 2.84456 R9 2.08396 -0.00004 -0.00011 0.00002 -0.00009 2.08388 R10 2.08396 -0.00000 -0.00013 0.00011 -0.00002 2.08395 R11 2.54966 -0.00042 -0.00011 -0.00024 -0.00035 2.54931 R12 2.06247 -0.00000 0.00035 -0.00020 0.00015 2.06262 R13 2.95626 0.00013 -0.00142 0.00062 -0.00080 2.95546 R14 2.06111 -0.00004 0.00067 -0.00027 0.00040 2.06151 R15 3.03732 0.00007 -0.00243 0.00153 -0.00090 3.03641 R16 3.04062 0.00009 -0.00162 0.00126 -0.00036 3.04025 R17 2.93755 0.00026 -0.00057 0.00136 0.00079 2.93834 R18 2.93321 0.00016 -0.00120 0.00169 0.00049 2.93370 R19 2.08284 -0.00007 -0.00090 0.00022 -0.00067 2.08217 R20 2.07185 -0.00011 0.00134 -0.00076 0.00058 2.07243 R21 2.07119 -0.00011 0.00011 -0.00036 -0.00025 2.07094 R22 2.07068 -0.00003 0.00037 -0.00028 0.00008 2.07076 R23 2.90767 -0.00011 0.00016 -0.00034 -0.00017 2.90749 R24 2.90564 -0.00020 -0.00038 -0.00062 -0.00100 2.90464 R25 2.07949 0.00004 -0.00023 0.00016 -0.00006 2.07943 R26 2.07291 0.00000 0.00001 0.00002 0.00004 2.07295 R27 2.07633 -0.00002 -0.00005 0.00004 -0.00001 2.07632 R28 2.06889 -0.00012 0.00040 -0.00054 -0.00014 2.06876 R29 2.07256 -0.00001 -0.00002 0.00002 -0.00000 2.07256 R30 2.07018 -0.00019 0.00103 -0.00090 0.00013 2.07031 R31 2.07550 -0.00001 0.00001 -0.00002 -0.00001 2.07548 R32 2.93011 0.00003 -0.00097 0.00048 -0.00049 2.92962 R33 2.96200 0.00017 -0.00045 0.00074 0.00029 2.96229 R34 2.07791 0.00004 0.00033 -0.00004 0.00029 2.07820 R35 2.07212 -0.00008 0.00009 -0.00031 -0.00022 2.07190 R36 2.07601 -0.00002 -0.00000 -0.00004 -0.00004 2.07596 R37 2.06962 -0.00002 0.00021 -0.00005 0.00015 2.06977 R38 2.90336 -0.00015 0.00014 -0.00051 -0.00037 2.90299 R39 2.90575 -0.00008 -0.00009 -0.00026 -0.00036 2.90540 R40 2.08254 0.00005 -0.00017 0.00030 0.00013 2.08267 R41 2.07321 -0.00004 0.00007 -0.00013 -0.00006 2.07315 R42 2.07255 -0.00003 0.00002 -0.00006 -0.00004 2.07251 R43 2.07190 -0.00009 0.00012 -0.00026 -0.00014 2.07175 R44 2.07315 -0.00004 0.00006 -0.00009 -0.00004 2.07311 R45 2.07146 -0.00010 0.00055 -0.00047 0.00007 2.07154 R46 2.07029 -0.00008 0.00019 -0.00023 -0.00004 2.07025 A1 1.94183 -0.00004 0.00033 -0.00045 -0.00012 1.94171 A2 1.94247 -0.00003 0.00012 -0.00016 -0.00004 1.94243 A3 1.94249 -0.00004 0.00013 -0.00018 -0.00005 1.94244 A4 1.87874 0.00004 -0.00020 0.00027 0.00007 1.87881 A5 1.87876 0.00004 -0.00019 0.00026 0.00006 1.87882 A6 1.87641 0.00004 -0.00023 0.00032 0.00009 1.87649 A7 1.96421 -0.00008 0.00021 -0.00063 -0.00042 1.96379 A8 1.91237 0.00001 0.00010 -0.00009 0.00001 1.91238 A9 1.91176 0.00003 -0.00003 0.00013 0.00011 1.91186 A10 1.90918 0.00003 0.00003 0.00005 0.00008 1.90926 A11 1.90935 0.00002 0.00020 -0.00002 0.00017 1.90952 A12 1.85369 0.00000 -0.00056 0.00064 0.00008 1.85377 A13 2.04270 -0.00015 0.00084 -0.00111 -0.00027 2.04243 A14 1.91105 0.00005 0.00012 -0.00006 0.00005 1.91110 A15 1.91044 0.00002 0.00006 0.00022 0.00029 1.91073 A16 1.88452 0.00002 0.00028 -0.00067 -0.00038 1.88414 A17 1.88278 0.00008 -0.00025 0.00062 0.00037 1.88315 A18 1.81904 -0.00000 -0.00131 0.00128 -0.00003 1.81901 A19 2.22871 -0.00011 0.00021 -0.00060 -0.00039 2.22832 A20 1.97986 0.00011 -0.00059 0.00052 -0.00007 1.97979 A21 2.07461 0.00000 0.00039 0.00007 0.00046 2.07507 A22 2.19232 -0.00001 0.00062 0.00030 0.00090 2.19323 A23 2.02232 -0.00002 0.00003 -0.00028 -0.00026 2.02206 A24 2.06847 0.00003 -0.00056 -0.00003 -0.00060 2.06786 A25 2.07726 0.00015 0.00150 0.00066 0.00216 2.07942 A26 2.06065 0.00007 0.00109 -0.00078 0.00031 2.06096 A27 2.14528 -0.00022 -0.00259 0.00011 -0.00248 2.14281 A28 1.88103 -0.00016 -0.00174 -0.00090 -0.00264 1.87839 A29 2.03639 0.00018 0.00002 -0.00030 -0.00029 2.03610 A30 1.88672 0.00005 0.00432 -0.00040 0.00392 1.89064 A31 1.95640 -0.00008 -0.00038 -0.00102 -0.00141 1.95499 A32 1.84654 0.00011 -0.00105 0.00237 0.00132 1.84787 A33 1.84628 -0.00008 -0.00100 0.00062 -0.00038 1.84589 A34 1.94844 0.00003 0.00120 0.00023 0.00142 1.94986 A35 1.94450 0.00008 -0.00183 0.00120 -0.00063 1.94388 A36 1.94517 0.00003 0.00039 -0.00010 0.00029 1.94546 A37 1.87739 -0.00005 0.00036 -0.00064 -0.00028 1.87711 A38 1.87007 -0.00005 -0.00089 -0.00073 -0.00161 1.86846 A39 1.87434 -0.00004 0.00079 -0.00006 0.00073 1.87508 A40 1.97200 0.00004 -0.00207 0.00125 -0.00081 1.97118 A41 1.93550 0.00015 0.00042 -0.00012 0.00030 1.93580 A42 1.88853 -0.00001 -0.00080 0.00174 0.00094 1.88947 A43 1.90819 -0.00027 0.00272 -0.00330 -0.00058 1.90761 A44 1.87213 0.00005 -0.00035 0.00067 0.00031 1.87243 A45 1.88433 0.00005 0.00009 -0.00019 -0.00010 1.88423 A46 1.93214 -0.00002 0.00060 -0.00047 0.00012 1.93226 A47 1.93654 -0.00006 -0.00061 0.00009 -0.00052 1.93601 A48 1.96237 -0.00006 0.00024 -0.00030 -0.00006 1.96230 A49 1.87492 0.00004 0.00001 0.00016 0.00018 1.87510 A50 1.87402 0.00003 0.00015 -0.00011 0.00004 1.87406 A51 1.88028 0.00007 -0.00039 0.00067 0.00027 1.88055 A52 1.94291 -0.00005 0.00016 -0.00024 -0.00008 1.94283 A53 1.95696 -0.00008 -0.00004 -0.00065 -0.00069 1.95627 A54 1.93087 0.00004 -0.00015 0.00045 0.00030 1.93116 A55 1.87694 0.00006 0.00020 0.00004 0.00023 1.87718 A56 1.87616 0.00000 -0.00017 0.00033 0.00016 1.87632 A57 1.87652 0.00003 -0.00000 0.00011 0.00011 1.87663 A58 1.91769 -0.00032 0.00085 -0.00265 -0.00179 1.91590 A59 2.05163 0.00049 -0.00086 0.00247 0.00160 2.05323 A60 1.89388 -0.00002 -0.00023 0.00126 0.00103 1.89491 A61 1.91737 -0.00014 0.00100 -0.00280 -0.00180 1.91556 A62 1.85064 0.00012 -0.00108 0.00120 0.00012 1.85077 A63 1.81996 -0.00015 0.00017 0.00078 0.00095 1.82091 A64 1.95413 0.00005 0.00045 0.00036 0.00081 1.95495 A65 1.93160 -0.00002 0.00061 -0.00056 0.00004 1.93164 A66 1.96215 -0.00001 -0.00110 0.00056 -0.00054 1.96161 A67 1.87122 -0.00002 -0.00015 -0.00015 -0.00030 1.87093 A68 1.86377 -0.00001 0.00013 -0.00000 0.00012 1.86389 A69 1.87632 0.00000 0.00007 -0.00023 -0.00017 1.87615 A70 1.96395 0.00004 0.00089 0.00023 0.00112 1.96507 A71 2.01586 0.00021 -0.00032 0.00026 -0.00006 2.01580 A72 1.83471 -0.00010 -0.00063 0.00002 -0.00062 1.83410 A73 1.91562 -0.00021 0.00199 -0.00187 0.00011 1.91573 A74 1.86202 0.00003 -0.00142 0.00081 -0.00061 1.86142 A75 1.86039 0.00001 -0.00090 0.00077 -0.00012 1.86026 A76 1.93218 -0.00004 0.00071 -0.00083 -0.00012 1.93205 A77 1.94810 -0.00010 0.00023 -0.00063 -0.00039 1.94771 A78 1.94730 0.00003 -0.00049 0.00081 0.00032 1.94763 A79 1.87942 0.00006 -0.00036 0.00022 -0.00014 1.87928 A80 1.87164 0.00000 0.00025 -0.00003 0.00022 1.87186 A81 1.88190 0.00005 -0.00036 0.00049 0.00013 1.88203 A82 1.92137 -0.00006 0.00009 -0.00041 -0.00032 1.92105 A83 1.94779 0.00007 0.00018 0.00042 0.00060 1.94839 A84 1.96059 -0.00008 -0.00022 -0.00045 -0.00067 1.95992 A85 1.87527 -0.00002 0.00028 -0.00010 0.00018 1.87544 A86 1.87260 0.00005 -0.00028 0.00033 0.00005 1.87265 A87 1.88258 0.00004 -0.00005 0.00023 0.00018 1.88275 D1 3.14106 -0.00000 -0.00010 0.00020 0.00010 3.14117 D2 -1.01389 -0.00001 0.00016 -0.00023 -0.00007 -1.01396 D3 1.01305 0.00001 -0.00048 0.00057 0.00009 1.01314 D4 -1.04690 -0.00000 -0.00005 0.00013 0.00008 -1.04682 D5 1.08133 -0.00001 0.00021 -0.00030 -0.00009 1.08124 D6 3.10827 0.00001 -0.00042 0.00049 0.00007 3.10834 D7 1.04580 0.00000 -0.00017 0.00031 0.00014 1.04594 D8 -3.10915 -0.00001 0.00009 -0.00013 -0.00004 -3.10919 D9 -1.08221 0.00002 -0.00055 0.00067 0.00012 -1.08208 D10 3.13749 0.00002 -0.00079 0.00281 0.00203 3.13952 D11 -0.99466 -0.00003 0.00033 0.00101 0.00134 -0.99332 D12 0.98932 0.00000 -0.00113 0.00262 0.00149 0.99081 D13 1.00745 0.00004 -0.00108 0.00332 0.00224 1.00969 D14 -3.12470 -0.00001 0.00004 0.00153 0.00156 -3.12314 D15 -1.14072 0.00003 -0.00143 0.00314 0.00171 -1.13901 D16 -1.01632 0.00002 -0.00054 0.00254 0.00200 -1.01432 D17 1.13471 -0.00003 0.00058 0.00074 0.00132 1.13604 D18 3.11869 -0.00000 -0.00088 0.00235 0.00147 3.12016 D19 0.00510 0.00000 -0.00154 0.00093 -0.00061 0.00449 D20 -3.13795 -0.00002 0.00199 -0.00224 -0.00025 -3.13820 D21 -2.15946 0.00004 -0.00255 0.00239 -0.00016 -2.15962 D22 0.98068 0.00001 0.00098 -0.00078 0.00020 0.98088 D23 2.16740 -0.00001 -0.00105 0.00093 -0.00011 2.16729 D24 -0.97565 -0.00003 0.00248 -0.00224 0.00024 -0.97540 D25 3.13579 0.00003 0.00330 0.00041 0.00371 3.13950 D26 0.00750 0.00005 -0.00232 0.00176 -0.00057 0.00693 D27 -0.00428 0.00005 -0.00039 0.00373 0.00334 -0.00094 D28 -3.13257 0.00007 -0.00601 0.00508 -0.00094 -3.13351 D29 0.09862 -0.00010 -0.02075 -0.01298 -0.03373 0.06489 D30 -3.04152 -0.00008 -0.02051 -0.01192 -0.03243 -3.07395 D31 -3.05660 -0.00012 -0.01498 -0.01436 -0.02935 -3.08595 D32 0.08645 -0.00010 -0.01475 -0.01330 -0.02805 0.05840 D33 1.49385 0.00014 0.02298 0.00470 0.02768 1.52152 D34 -2.57116 0.00003 0.02095 0.00228 0.02324 -2.54792 D35 -0.49458 0.00007 0.02292 0.00259 0.02552 -0.46906 D36 -1.64927 0.00011 0.02274 0.00358 0.02631 -1.62296 D37 0.56890 0.00000 0.02071 0.00117 0.02187 0.59078 D38 2.64549 0.00004 0.02268 0.00147 0.02416 2.66964 D39 0.93930 -0.00004 0.00795 -0.00027 0.00769 0.94699 D40 -1.26997 0.00004 0.00649 0.00403 0.01053 -1.25944 D41 2.95544 -0.00007 0.00701 0.00043 0.00744 2.96288 D42 -2.20077 -0.00001 0.00820 0.00084 0.00904 -2.19174 D43 1.87314 0.00007 0.00673 0.00514 0.01188 1.88502 D44 -0.18464 -0.00005 0.00725 0.00154 0.00879 -0.17585 D45 -0.76213 -0.00003 0.00505 -0.00956 -0.00451 -0.76664 D46 1.33726 -0.00003 0.00507 -0.00939 -0.00432 1.33294 D47 -2.85265 -0.00001 0.00510 -0.00872 -0.00362 -2.85627 D48 -3.02607 -0.00008 0.00670 -0.00768 -0.00099 -3.02706 D49 -0.92668 -0.00007 0.00672 -0.00752 -0.00080 -0.92748 D50 1.16660 -0.00005 0.00675 -0.00684 -0.00010 1.16650 D51 1.25293 -0.00000 0.00869 -0.00928 -0.00059 1.25234 D52 -2.93087 -0.00000 0.00871 -0.00911 -0.00040 -2.93127 D53 -0.83759 0.00002 0.00874 -0.00844 0.00030 -0.83729 D54 -3.08585 0.00005 0.00511 -0.00294 0.00217 -3.08369 D55 1.04793 0.00026 0.00273 0.00057 0.00330 1.05123 D56 -1.01566 0.00012 0.00287 -0.00020 0.00267 -1.01299 D57 -0.90529 -0.00010 0.00234 -0.00537 -0.00304 -0.90833 D58 -3.05469 0.00011 -0.00004 -0.00186 -0.00191 -3.05660 D59 1.16490 -0.00003 0.00010 -0.00263 -0.00253 1.16237 D60 1.09906 -0.00006 0.00032 -0.00271 -0.00239 1.09667 D61 -1.05034 0.00016 -0.00206 0.00080 -0.00126 -1.05160 D62 -3.11394 0.00002 -0.00192 0.00004 -0.00188 -3.11582 D63 -3.07988 0.00000 -0.00846 0.00862 0.00016 -3.07972 D64 -0.99981 0.00001 -0.00845 0.00858 0.00013 -0.99968 D65 1.10729 0.00002 -0.00922 0.00929 0.00007 1.10737 D66 -0.91542 0.00003 -0.00734 0.00688 -0.00046 -0.91588 D67 1.16465 0.00003 -0.00732 0.00683 -0.00049 1.16416 D68 -3.01143 0.00004 -0.00810 0.00754 -0.00055 -3.01198 D69 1.12360 -0.00003 -0.00600 0.00529 -0.00071 1.12289 D70 -3.07951 -0.00003 -0.00598 0.00524 -0.00075 -3.08026 D71 -0.97241 -0.00002 -0.00676 0.00595 -0.00081 -0.97321 D72 -3.10711 -0.00006 0.00305 -0.00870 -0.00565 -3.11276 D73 -1.00353 -0.00007 0.00339 -0.00927 -0.00588 -1.00941 D74 1.09114 -0.00005 0.00326 -0.00925 -0.00599 1.08515 D75 0.99031 -0.00002 0.00345 -0.00785 -0.00440 0.98591 D76 3.09390 -0.00003 0.00379 -0.00842 -0.00463 3.08926 D77 -1.09462 -0.00002 0.00366 -0.00841 -0.00475 -1.09936 D78 -1.04097 0.00004 0.00237 -0.00677 -0.00440 -1.04537 D79 1.06261 0.00003 0.00271 -0.00734 -0.00463 1.05798 D80 -3.12590 0.00005 0.00258 -0.00732 -0.00475 -3.13065 D81 0.98720 -0.00012 -0.00381 0.00593 0.00212 0.98932 D82 3.07378 -0.00012 -0.00328 0.00560 0.00231 3.07609 D83 -1.11099 -0.00013 -0.00352 0.00529 0.00176 -1.10922 D84 -3.01304 0.00017 -0.00350 0.00490 0.00141 -3.01163 D85 -0.92646 0.00017 -0.00297 0.00456 0.00160 -0.92486 D86 1.17195 0.00015 -0.00321 0.00425 0.00105 1.17301 D87 -1.05615 0.00000 -0.00338 0.00513 0.00175 -1.05440 D88 1.03044 -0.00000 -0.00286 0.00479 0.00194 1.03237 D89 3.12885 -0.00002 -0.00309 0.00448 0.00139 3.13024 D90 -1.18344 -0.00008 0.00234 -0.00292 -0.00058 -1.18402 D91 1.03496 -0.00014 0.00569 -0.00513 0.00055 1.03551 D92 3.07995 -0.00008 0.00396 -0.00402 -0.00006 3.07989 D93 2.89032 0.00009 0.00095 0.00130 0.00225 2.89257 D94 -1.17447 0.00002 0.00429 -0.00091 0.00338 -1.17108 D95 0.87052 0.00008 0.00257 0.00021 0.00278 0.87330 D96 0.91355 0.00008 0.00166 0.00075 0.00241 0.91596 D97 3.13195 0.00001 0.00501 -0.00146 0.00354 3.13549 D98 -1.10625 0.00008 0.00329 -0.00035 0.00294 -1.10331 D99 -2.95937 0.00008 -0.00039 -0.00303 -0.00342 -2.96278 D100 -0.86603 0.00005 -0.00022 -0.00373 -0.00394 -0.86997 D101 1.24083 0.00007 -0.00086 -0.00297 -0.00382 1.23701 D102 1.05305 -0.00008 -0.00235 -0.00199 -0.00435 1.04871 D103 -3.13680 -0.00010 -0.00218 -0.00269 -0.00487 3.14152 D104 -1.02994 -0.00008 -0.00282 -0.00193 -0.00476 -1.03469 D105 -0.95606 -0.00000 -0.00153 -0.00240 -0.00393 -0.96000 D106 1.13727 -0.00003 -0.00136 -0.00310 -0.00446 1.13281 D107 -3.03905 -0.00001 -0.00200 -0.00234 -0.00434 -3.04340 D108 3.02419 -0.00005 0.00094 -0.00760 -0.00666 3.01753 D109 -1.17830 -0.00007 0.00147 -0.00773 -0.00626 -1.18456 D110 0.93856 -0.00002 0.00138 -0.00745 -0.00607 0.93249 D111 -1.01650 0.00001 0.00369 -0.00874 -0.00505 -1.02154 D112 1.06421 -0.00001 0.00421 -0.00887 -0.00465 1.05955 D113 -3.10212 0.00003 0.00412 -0.00859 -0.00447 -3.10658 D114 0.99366 -0.00005 0.00253 -0.00830 -0.00577 0.98789 D115 3.07437 -0.00007 0.00305 -0.00843 -0.00537 3.06899 D116 -1.09196 -0.00002 0.00296 -0.00815 -0.00519 -1.09715 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.094837 0.001800 NO RMS Displacement 0.026422 0.001200 NO Predicted change in Energy=-1.850447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228223 -0.698296 -0.190826 2 6 0 -0.444030 0.167649 -1.261132 3 6 0 -1.666739 -0.513123 -1.883575 4 6 0 -2.407486 0.251572 -2.947716 5 6 0 -2.121537 1.477857 -3.431817 6 5 0 -2.924690 2.229278 -4.543700 7 6 0 -4.261032 1.558708 -5.132200 8 6 0 -5.444494 1.988365 -4.219766 9 1 0 -5.183899 1.917593 -3.156848 10 1 0 -5.746351 3.023082 -4.417830 11 1 0 -6.323760 1.353843 -4.378036 12 6 0 -4.563247 1.809926 -6.634081 13 6 0 -5.900599 1.198778 -7.087090 14 1 0 -6.047758 1.342827 -8.164544 15 1 0 -5.923567 0.117500 -6.893339 16 1 0 -6.759034 1.647506 -6.577007 17 6 0 -3.430593 1.266883 -7.519963 18 1 0 -3.623509 1.466845 -8.580935 19 1 0 -2.462008 1.713814 -7.270269 20 1 0 -3.333459 0.179366 -7.401088 21 1 0 -4.628992 2.896422 -6.795480 22 1 0 -4.177348 0.465544 -5.022511 23 6 0 -2.366357 3.649807 -5.052330 24 6 0 -0.891876 3.501243 -5.507555 25 1 0 -0.777454 2.739347 -6.287630 26 1 0 -0.516115 4.447492 -5.920153 27 1 0 -0.228161 3.214085 -4.684969 28 6 0 -2.500513 4.873627 -4.081989 29 6 0 -3.960991 5.298250 -3.866129 30 1 0 -4.011638 6.257204 -3.335667 31 1 0 -4.492075 5.416048 -4.818433 32 1 0 -4.509728 4.564396 -3.264237 33 6 0 -1.797193 4.721203 -2.723342 34 1 0 -1.838885 5.667338 -2.169629 35 1 0 -2.277832 3.955751 -2.103063 36 1 0 -0.740477 4.452646 -2.830168 37 1 0 -2.002619 5.708014 -4.602111 38 1 0 -2.931971 3.948461 -5.946931 39 1 0 -1.245731 1.966476 -3.002527 40 1 0 -3.269180 -0.285673 -3.347977 41 1 0 -1.369523 -1.486167 -2.308881 42 1 0 -2.386756 -0.772992 -1.089749 43 1 0 -0.745535 1.127482 -0.821636 44 1 0 0.281676 0.406065 -2.049746 45 1 0 1.099474 -0.192323 0.239820 46 1 0 -0.463463 -0.925913 0.629742 47 1 0 0.570853 -1.653210 -0.608321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532103 0.000000 3 C 2.547659 1.531634 0.000000 4 C 3.930605 2.589743 1.505278 0.000000 5 C 4.556428 3.040156 2.562791 1.349035 0.000000 6 B 6.120381 4.602091 4.022372 2.593450 1.563960 7 C 7.047315 5.611569 4.645041 3.149000 2.734095 8 C 7.458567 6.088773 5.097712 3.722631 3.453045 9 H 6.703076 5.396518 4.460944 3.244662 3.105968 10 H 8.210466 6.799474 5.964095 4.581541 4.061922 11 H 8.041920 6.759687 5.603191 4.312542 4.309221 12 C 8.412187 6.966606 6.029397 4.545883 4.040633 13 C 9.419119 8.048550 6.923348 5.498495 5.264999 14 H 10.350570 8.968830 7.879623 6.454278 6.150784 15 H 9.134206 7.858091 6.604242 5.286657 5.318660 16 H 9.752325 8.386166 7.254522 5.835782 5.606012 17 C 8.424079 7.021455 6.168344 4.794063 4.297799 18 H 9.482489 8.085574 7.252852 5.889716 5.363717 19 H 7.948216 6.524768 5.882872 4.563506 3.860740 20 H 8.089731 6.785868 5.805209 4.549193 4.348557 21 H 8.951871 7.455811 6.672837 5.170649 4.428757 22 H 6.641443 5.307954 4.136891 2.735501 2.789524 23 C 7.019407 5.494902 5.278302 3.997386 2.720913 24 C 6.867195 5.417151 5.463404 4.405703 3.148786 25 H 7.071053 5.656013 5.546629 4.472253 3.399057 26 H 7.736819 6.326826 6.498123 5.478906 4.193797 27 H 5.975979 4.588031 4.879487 4.067430 2.858278 28 C 7.323488 5.859402 5.877524 4.760108 3.478161 29 C 8.186326 6.743745 6.554859 5.359648 4.262350 30 H 8.731863 7.356235 7.310571 6.228276 5.140417 31 H 9.004508 7.522417 7.193816 5.875109 4.801198 32 H 7.719454 6.314563 5.980804 4.808332 3.906182 33 C 6.315609 4.970308 5.302867 4.516681 3.335630 34 H 6.979247 5.746091 6.189472 5.500841 4.384605 35 H 5.621131 4.292015 4.515800 3.801472 2.816021 36 H 5.868280 4.572849 5.139344 4.521256 3.334468 37 H 8.091780 6.654847 6.797485 5.716092 4.390667 38 H 8.044373 6.514684 6.165827 4.789297 3.617526 39 H 4.144781 2.628870 2.752765 2.072094 1.090906 40 H 4.729660 3.541454 2.182664 1.091493 2.105742 41 H 2.767615 2.165508 1.102740 2.122549 3.257598 42 H 2.766181 2.165262 1.102777 2.121840 3.259133 43 H 2.163236 1.097880 2.160536 2.837167 2.971395 44 H 2.162881 1.097909 2.160750 2.839333 2.972254 45 H 1.095693 2.182852 3.501950 4.759853 5.161912 46 H 1.097074 2.184412 2.816918 4.238385 5.002357 47 H 1.097068 2.184417 2.816538 4.239277 5.002467 6 7 8 9 10 6 B 0.000000 7 C 1.606799 0.000000 8 C 2.551937 1.554903 0.000000 9 H 2.669183 2.209638 1.096683 0.000000 10 H 2.933895 2.204742 1.095895 1.768766 0.000000 11 H 3.513902 2.205806 1.095800 1.763064 1.766733 12 C 2.688943 1.552447 2.576306 3.533829 2.789847 13 C 4.048061 2.576689 3.008825 4.059207 3.236793 14 H 4.863112 3.526203 4.042514 5.114062 4.117277 15 H 4.355878 2.818283 3.298127 4.212934 3.821251 16 H 4.378925 2.887104 2.720439 3.775114 2.753140 17 C 3.168640 2.544838 3.932891 4.747028 4.250905 18 H 4.167603 3.508368 4.754762 5.662041 4.925421 19 H 2.813175 2.798551 4.275064 4.936644 4.542851 20 H 3.540324 2.812620 4.224897 4.945618 4.775834 21 H 2.901765 2.165958 2.850248 3.808631 2.630162 22 H 2.215665 1.101836 2.137532 2.569492 3.060786 23 C 1.608833 2.822918 3.595620 3.812082 3.495674 24 C 2.584424 3.907115 4.967246 5.143466 4.998206 25 H 2.812842 3.855417 5.159583 5.467526 5.316633 26 H 3.551947 4.794825 5.764334 5.985354 5.625059 27 H 2.874208 4.382275 5.378562 5.345596 5.527953 28 C 2.717662 3.897570 4.124408 4.098120 3.751369 29 C 3.309323 3.959436 3.644335 3.664346 2.944193 30 H 4.343385 5.036427 4.588866 4.498711 3.826206 31 H 3.561977 3.876971 3.607564 3.934295 2.731296 32 H 3.098733 3.547576 2.902199 2.733424 2.288157 33 C 3.285521 4.677015 4.796925 4.417911 4.620687 34 H 4.316879 5.614665 5.544215 5.120968 5.226355 35 H 3.058732 4.342184 4.287048 3.702672 4.273013 36 H 3.556732 5.105735 5.489211 5.126131 5.442710 37 H 3.599338 4.753753 5.082173 5.155252 4.610677 38 H 2.219167 2.853263 3.624617 4.120701 3.333948 39 H 2.294163 3.714003 4.371700 3.941494 4.834778 40 H 2.805959 2.751175 3.265464 2.925245 4.269522 41 H 4.606244 5.059961 5.685881 5.182093 6.628545 42 H 4.607904 5.029030 5.174154 4.397290 6.064089 43 H 4.451565 5.579035 5.862475 5.077063 6.444693 44 H 4.452493 5.609483 6.324689 5.777795 6.985249 45 H 6.703739 7.788436 8.213820 7.447811 8.882447 46 H 6.540441 7.334496 7.537998 6.686277 8.305507 47 H 6.540622 7.357242 7.904935 7.236214 8.734250 11 12 13 14 15 11 H 0.000000 12 C 2.897784 0.000000 13 C 2.746286 1.538580 0.000000 14 H 3.796570 2.182721 1.096956 0.000000 15 H 2.831156 2.186777 1.098740 1.769976 0.000000 16 H 2.260791 2.202525 1.094739 1.766074 1.771719 17 C 4.271964 1.537071 2.508574 2.696443 2.815788 18 H 4.996847 2.188848 2.736525 2.462873 3.155786 19 H 4.838153 2.197539 3.481770 3.714156 3.830495 20 H 4.411365 2.181606 2.779928 3.050233 2.640132 21 H 3.331040 1.100385 2.141032 2.510158 3.067232 22 H 2.410707 2.133879 2.787420 3.760376 2.582714 23 C 4.624626 3.273137 4.758010 5.344225 5.340436 24 C 5.949160 4.196258 5.734421 6.188818 6.219971 25 H 6.027244 3.913576 5.409168 5.766209 5.807189 26 H 6.758516 4.883209 6.395979 6.728693 6.995461 27 H 6.380520 4.956175 6.481373 7.033972 6.848605 28 C 5.205165 4.489355 5.839155 6.458850 6.499364 29 C 4.626346 4.493626 5.562584 6.202930 6.313151 30 H 5.520453 5.564359 6.574879 7.184354 7.349046 31 H 4.477782 4.038039 4.991605 5.496157 5.867625 32 H 3.852131 4.352679 5.279784 6.062759 5.911363 33 C 5.879365 5.605396 6.948936 7.686833 7.457206 34 H 6.602833 6.498701 7.787617 8.506175 8.354566 35 H 5.321180 5.509792 6.750249 7.601399 7.139349 36 H 6.570504 6.005605 7.438810 8.142098 7.884623 37 H 6.138508 5.087319 6.457754 6.936060 7.202598 38 H 4.549474 2.776071 4.203983 4.627663 4.951930 39 H 5.296577 4.921241 6.240258 7.077770 6.359189 40 H 3.616558 4.106656 4.807175 5.794120 4.447237 41 H 6.073839 6.306461 7.111318 8.011109 6.657951 42 H 5.553041 6.492164 7.225169 8.242109 6.854464 43 H 6.619351 6.987501 8.113919 9.059704 8.043485 44 H 7.067602 6.816174 8.013972 8.850424 7.877100 45 H 8.878042 9.128304 10.228382 11.138804 10.015042 46 H 8.038545 8.778164 9.676066 10.661660 9.354047 47 H 8.413608 8.640722 9.591036 10.482307 9.209471 16 17 18 19 20 16 H 0.000000 17 C 3.480310 0.000000 18 H 3.725571 1.096751 0.000000 19 H 4.353095 1.095560 1.768593 0.000000 20 H 3.816950 1.098299 1.770246 1.769484 0.000000 21 H 2.478831 2.148589 2.498507 2.513923 3.070434 22 H 3.237065 2.727096 3.737877 3.090791 2.540015 23 C 5.062555 3.591676 4.335528 2.945585 4.300688 24 C 6.245287 3.935382 4.587620 2.960976 4.536702 25 H 6.087294 3.275047 3.870211 2.203410 3.785030 26 H 6.873530 4.601070 5.061611 3.616947 5.324237 27 H 6.977555 4.699400 5.455253 3.731577 5.121494 28 C 5.896437 5.068857 5.753937 4.488990 5.809157 29 C 5.339085 5.466603 6.084649 5.165588 6.252416 30 H 6.269274 6.538291 7.114142 6.206838 7.343548 31 H 4.736412 5.063653 5.523317 4.882542 5.952759 32 H 4.953996 5.490840 6.216710 5.326093 6.142120 33 C 6.994155 6.132527 6.945334 5.491896 6.698486 34 H 7.732522 7.107996 7.869807 6.483453 7.727856 35 H 6.739832 6.156433 7.068827 5.635621 6.591244 36 H 7.624345 6.275347 7.092122 5.493575 6.773314 37 H 6.558310 5.502419 6.037039 4.825323 6.338088 38 H 4.509745 3.148637 3.684375 2.639268 4.059784 39 H 6.578386 5.066585 6.084578 4.444862 5.186493 40 H 5.132533 4.454430 5.529984 4.475919 4.080209 41 H 7.555371 6.243609 7.289677 6.004063 5.706278 42 H 7.421969 6.826297 7.916079 6.662485 6.452615 43 H 8.340077 7.217794 8.282790 6.698876 7.133405 44 H 8.462202 6.666725 7.683238 6.040850 6.462001 45 H 10.564576 9.103023 10.142245 8.527541 8.841523 46 H 9.909285 8.945943 10.027350 8.565776 8.599578 47 H 10.012351 8.503487 9.533624 8.057087 8.046345 21 22 23 24 25 21 H 0.000000 22 H 3.042461 0.000000 23 C 2.953926 3.663347 0.000000 24 C 3.998824 4.499452 1.550289 0.000000 25 H 3.888049 4.281353 2.208962 1.096401 0.000000 26 H 4.481938 5.483275 2.193812 1.098553 1.766663 27 H 4.891061 4.823328 2.212847 1.095275 1.759438 28 C 3.975272 4.809112 1.567576 2.550175 3.519792 29 C 3.846569 4.973840 2.582111 3.917012 4.748322 30 H 4.862745 6.034586 3.528796 4.695246 5.616881 31 H 3.205616 4.964695 2.773625 4.135553 4.808501 32 H 3.907177 4.472426 2.937310 4.387667 5.138246 33 C 5.284999 5.390914 2.626028 3.171710 4.203781 34 H 6.071340 6.376991 3.557896 4.090299 5.163110 35 H 5.354335 4.930810 2.966414 3.703784 4.608837 36 H 5.767675 5.702230 2.868107 2.845433 3.858861 37 H 4.428741 5.691193 2.138041 2.631239 3.626981 38 H 2.169493 3.812641 1.099739 2.134255 2.493988 39 H 5.166987 3.863614 2.879427 2.959036 3.407127 40 H 4.884680 2.047721 4.382684 4.965490 4.899082 41 H 7.068295 4.365414 5.907488 5.944235 5.834034 42 H 7.144760 4.495199 5.938318 6.326197 6.476446 43 H 7.341471 5.464691 5.185360 5.254902 5.698791 44 H 7.269012 5.359456 5.152616 4.786836 4.952335 45 H 9.583899 7.481295 7.401406 7.116195 7.397646 46 H 9.332513 6.904858 7.539506 7.579556 7.834714 47 H 9.274615 6.820528 7.516542 7.260197 7.305275 26 27 28 29 30 26 H 0.000000 27 H 1.769150 0.000000 28 C 2.738298 2.877716 0.000000 29 C 4.099998 4.352961 1.536196 0.000000 30 H 4.708854 5.039433 2.180546 1.097063 0.000000 31 H 4.237942 4.800773 2.191549 1.096726 1.771146 32 H 4.797552 4.708889 2.191183 1.096324 1.766011 33 C 3.454806 2.929377 1.537470 2.514154 2.763694 34 H 4.159829 3.865206 2.173672 2.741838 2.535437 35 H 4.232686 3.378973 2.192768 2.782756 3.134020 36 H 3.098124 2.288402 2.200457 3.487116 3.769941 37 H 2.352838 3.061903 1.102101 2.131853 2.437549 38 H 2.467004 3.072857 2.126052 2.685247 3.648928 39 H 3.898759 2.328645 3.345332 4.383968 5.115816 40 H 6.049654 4.825313 5.267637 5.650423 6.584879 41 H 6.998421 5.388958 6.698510 7.427587 8.245899 42 H 7.354288 5.786357 6.391459 6.859044 7.556987 43 H 6.088512 4.421191 5.267206 6.083043 6.580412 44 H 5.652403 3.884496 5.641782 6.725545 7.370344 45 H 7.879295 6.133496 7.569795 8.521357 8.972401 46 H 8.472153 6.741001 7.744975 8.437166 8.939305 47 H 8.161839 6.399065 8.006201 8.914804 9.540036 31 32 33 34 35 31 H 0.000000 32 H 1.772328 0.000000 33 C 3.483476 2.770379 0.000000 34 H 3.757489 3.089992 1.097045 0.000000 35 H 3.795862 2.588461 1.096210 1.768230 0.000000 36 H 4.353829 3.795807 1.095529 1.765868 1.771736 37 H 2.515836 3.063227 2.132081 2.438326 3.064541 38 H 2.421001 3.172624 3.503766 4.291549 3.899137 39 H 5.073048 4.179876 2.823221 3.839522 2.414847 40 H 6.013929 5.006909 5.256017 6.234788 4.530150 41 H 7.980523 6.883524 6.235874 7.170239 5.521038 42 H 7.525934 6.141915 5.762152 6.553179 4.837322 43 H 6.957208 5.652241 4.199679 4.860328 3.462527 44 H 7.453473 6.459432 4.836926 5.673813 4.376551 45 H 9.397083 8.146652 6.427578 6.983912 5.839676 46 H 9.280775 7.853586 6.701636 7.293779 5.881394 47 H 9.660885 8.457235 7.121383 7.863519 6.466042 36 37 38 39 40 36 H 0.000000 37 H 2.511719 0.000000 38 H 3.843314 2.401721 0.000000 39 H 2.542839 4.138920 3.929528 0.000000 40 H 5.395751 6.253104 4.979575 3.047270 0.000000 41 H 5.994742 7.577332 6.723975 3.523806 2.475803 42 H 5.748616 7.381578 6.795705 3.530629 2.473003 43 H 3.884706 6.070711 6.245565 2.389642 3.840336 44 H 4.246019 6.312150 6.169616 2.382361 3.843499 45 H 5.863956 8.239009 8.466082 4.546781 5.653861 46 H 6.401297 8.587798 8.550186 4.708633 4.909603 47 H 6.628549 8.761320 8.494072 4.704713 4.911387 41 42 43 44 45 41 H 0.000000 42 H 1.740593 0.000000 43 H 3.071224 2.525330 0.000000 44 H 2.524708 3.071205 1.756092 0.000000 45 H 3.777018 3.776074 2.504523 2.503792 0.000000 46 H 3.125754 2.584393 2.530314 3.083675 1.770018 47 H 2.585512 3.123141 3.083931 2.530206 1.770021 46 47 46 H 0.000000 47 H 1.769625 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.603524 -0.802341 -0.053129 2 6 0 4.119202 -0.432572 -0.139157 3 6 0 3.203821 -1.567831 0.328995 4 6 0 1.721083 -1.311375 0.289213 5 6 0 1.088702 -0.191412 -0.117815 6 5 0 -0.460226 0.023579 -0.141802 7 6 0 -1.419219 -1.129066 0.435732 8 6 0 -1.576625 -0.888691 1.963858 9 1 0 -0.617752 -0.645592 2.437332 10 1 0 -2.265673 -0.061634 2.169224 11 1 0 -1.969487 -1.776991 2.471163 12 6 0 -2.790425 -1.312260 -0.268771 13 6 0 -3.671259 -2.380665 0.401952 14 1 0 -4.602175 -2.524709 -0.160150 15 1 0 -3.154580 -3.349705 0.437061 16 1 0 -3.946475 -2.111905 1.426880 17 6 0 -2.601928 -1.667474 -1.752307 18 1 0 -3.566862 -1.769801 -2.263477 19 1 0 -2.023381 -0.906669 -2.287760 20 1 0 -2.069563 -2.622370 -1.857284 21 1 0 -3.335851 -0.358075 -0.215015 22 1 0 -0.899309 -2.095247 0.334592 23 6 0 -1.024362 1.400628 -0.753220 24 6 0 -0.463585 1.608000 -2.183576 25 1 0 -0.701268 0.765875 -2.844204 26 1 0 -0.891629 2.510451 -2.640940 27 1 0 0.625967 1.719457 -2.192473 28 6 0 -0.822803 2.707002 0.089428 29 6 0 -1.650986 2.708330 1.383262 30 1 0 -1.631533 3.698558 1.855087 31 1 0 -2.699801 2.451425 1.191446 32 1 0 -1.258187 1.992054 2.114415 33 6 0 0.636834 3.071677 0.406110 34 1 0 0.683156 4.057736 0.884701 35 1 0 1.093468 2.350547 1.093958 36 1 0 1.258650 3.117327 -0.494693 37 1 0 -1.220307 3.519048 -0.540809 38 1 0 -2.115049 1.313779 -0.864052 39 1 0 1.731801 0.619089 -0.463626 40 1 0 1.124879 -2.156492 0.638032 41 1 0 3.408086 -2.474109 -0.265121 42 1 0 3.470709 -1.853928 1.360031 43 1 0 3.927681 0.463220 0.466001 44 1 0 3.867091 -0.163555 -1.173310 45 1 0 6.238809 0.023198 -0.392894 46 1 0 5.894818 -1.044161 0.976551 47 1 0 5.833051 -1.676415 -0.675118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5358667 0.2906720 0.2320450 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1149.6535149119 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.72D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 0.004115 0.000187 0.002206 Ang= 0.54 deg. ExpMin= 1.27D-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) = -615.123847284 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0103 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 0.000032054 -0.000050425 0.000061693 2 6 0.000031898 0.000068214 -0.000034399 3 6 -0.000046408 -0.000085648 0.000208868 4 6 -0.000116649 0.000191539 -0.000187801 5 6 0.000372197 -0.000200590 0.000234766 6 5 0.000064932 -0.000138921 -0.000116065 7 6 -0.000068782 -0.000241099 0.000006173 8 6 -0.000086346 0.000148006 0.000134309 9 1 0.000027806 -0.000012480 -0.000230983 10 1 -0.000033899 -0.000056137 0.000114374 11 1 0.000026442 0.000057785 -0.000056276 12 6 -0.000094216 0.000191625 0.000064807 13 6 -0.000070900 -0.000073431 -0.000039665 14 1 0.000028928 0.000016989 0.000015970 15 1 0.000013527 0.000020801 -0.000005860 16 1 0.000069389 -0.000000132 -0.000058923 17 6 0.000138229 -0.000129243 -0.000031120 18 1 -0.000016406 -0.000000488 0.000015086 19 1 -0.000185649 -0.000086082 -0.000044127 20 1 0.000013760 0.000017462 -0.000021951 21 1 0.000016133 0.000014242 -0.000012192 22 1 0.000113851 -0.000028029 0.000030189 23 6 -0.000549688 0.000260961 0.000296905 24 6 0.000273180 -0.000230351 -0.000051793 25 1 0.000021686 0.000064981 0.000017356 26 1 -0.000011003 0.000008548 0.000014518 27 1 -0.000002542 0.000021250 -0.000118871 28 6 0.000165626 0.000087055 -0.000171040 29 6 -0.000039822 -0.000062003 0.000097150 30 1 0.000039906 -0.000023765 0.000008278 31 1 0.000044843 -0.000002583 -0.000016118 32 1 0.000021608 0.000049575 -0.000017414 33 6 0.000010161 0.000006201 0.000156250 34 1 -0.000023392 -0.000018065 -0.000018957 35 1 0.000021447 0.000124717 -0.000062752 36 1 -0.000095097 0.000039311 0.000033186 37 1 -0.000021727 0.000018746 -0.000030014 38 1 0.000018610 0.000067809 0.000035085 39 1 -0.000123452 -0.000137190 -0.000084282 40 1 0.000023972 0.000078230 -0.000097408 41 1 0.000012128 0.000019493 -0.000038035 42 1 0.000047637 0.000010196 0.000041473 43 1 -0.000007691 -0.000026173 0.000020084 44 1 -0.000020776 -0.000037676 0.000003638 45 1 -0.000016187 0.000006751 -0.000015671 46 1 -0.000005174 0.000020924 -0.000030678 47 1 -0.000014148 0.000029101 -0.000017765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549688 RMS 0.000106960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350734 RMS 0.000080932 Search for a local minimum. Step number 12 out of a maximum of 259 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 7 6 8 9 10 11 12 DE= -2.45D-05 DEPred=-1.85D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-02 DXNew= 1.6585D+00 2.8543D-01 Trust test= 1.32D+00 RLast= 9.51D-02 DXMaxT set to 9.86D-01 ITU= 1 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00097 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.00239 0.00239 0.00252 0.00255 Eigenvalues --- 0.00345 0.00499 0.00688 0.01106 0.01543 Eigenvalues --- 0.01709 0.01915 0.03150 0.03317 0.03397 Eigenvalues --- 0.03427 0.03536 0.03668 0.04051 0.04601 Eigenvalues --- 0.04684 0.04729 0.04956 0.05030 0.05069 Eigenvalues --- 0.05125 0.05231 0.05243 0.05288 0.05309 Eigenvalues --- 0.05328 0.05340 0.05378 0.05384 0.05386 Eigenvalues --- 0.05398 0.05426 0.05449 0.05474 0.05516 Eigenvalues --- 0.05566 0.05922 0.06121 0.08264 0.10008 Eigenvalues --- 0.12169 0.13294 0.14793 0.15194 0.15780 Eigenvalues --- 0.15879 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16018 Eigenvalues --- 0.16030 0.16054 0.16099 0.16223 0.16490 Eigenvalues --- 0.16831 0.16952 0.17825 0.18311 0.19401 Eigenvalues --- 0.19425 0.21140 0.21761 0.21921 0.22420 Eigenvalues --- 0.22709 0.22975 0.25894 0.26623 0.27193 Eigenvalues --- 0.27734 0.28308 0.28364 0.28464 0.28512 Eigenvalues --- 0.28519 0.28559 0.28581 0.29316 0.30271 Eigenvalues --- 0.30611 0.32158 0.33350 0.34515 0.34702 Eigenvalues --- 0.34744 0.34799 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34847 0.34902 0.35006 0.35204 Eigenvalues --- 0.35303 0.35667 0.37501 0.48204 0.65433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.56831806D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83479 -0.43953 -0.27826 -0.12436 0.00736 Iteration 1 RMS(Cart)= 0.03450766 RMS(Int)= 0.00024997 Iteration 2 RMS(Cart)= 0.00040620 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89526 -0.00001 0.00017 -0.00018 -0.00001 2.89525 R2 2.07056 -0.00002 0.00001 -0.00003 -0.00002 2.07054 R3 2.07317 -0.00002 -0.00000 -0.00004 -0.00004 2.07313 R4 2.07316 -0.00002 -0.00001 -0.00003 -0.00004 2.07312 R5 2.89437 0.00000 -0.00004 -0.00006 -0.00010 2.89427 R6 2.07469 -0.00001 -0.00010 0.00005 -0.00005 2.07464 R7 2.07475 -0.00002 -0.00006 -0.00000 -0.00006 2.07469 R8 2.84456 0.00017 -0.00041 0.00045 0.00004 2.84460 R9 2.08388 0.00000 -0.00013 0.00013 -0.00000 2.08388 R10 2.08395 -0.00000 -0.00008 0.00008 0.00000 2.08395 R11 2.54931 -0.00022 -0.00032 -0.00001 -0.00033 2.54898 R12 2.06262 -0.00002 0.00033 -0.00019 0.00014 2.06276 R13 2.95546 0.00019 -0.00149 0.00082 -0.00067 2.95479 R14 2.06151 -0.00019 0.00069 -0.00077 -0.00007 2.06144 R15 3.03641 0.00020 -0.00208 0.00123 -0.00086 3.03556 R16 3.04025 0.00026 -0.00111 0.00150 0.00039 3.04064 R17 2.93834 0.00006 0.00041 0.00000 0.00041 2.93875 R18 2.93370 0.00013 -0.00036 0.00069 0.00033 2.93403 R19 2.08217 0.00004 -0.00107 0.00046 -0.00061 2.08156 R20 2.07243 -0.00022 0.00126 -0.00091 0.00035 2.07278 R21 2.07094 -0.00006 -0.00017 -0.00013 -0.00030 2.07064 R22 2.07076 -0.00005 0.00030 -0.00021 0.00009 2.07086 R23 2.90749 0.00000 -0.00008 -0.00000 -0.00008 2.90741 R24 2.90464 0.00008 -0.00105 0.00060 -0.00045 2.90420 R25 2.07943 0.00001 -0.00018 0.00013 -0.00005 2.07937 R26 2.07295 -0.00002 0.00004 -0.00005 -0.00001 2.07294 R27 2.07632 -0.00002 -0.00003 -0.00000 -0.00004 2.07628 R28 2.06876 -0.00008 0.00013 -0.00026 -0.00012 2.06863 R29 2.07256 -0.00001 -0.00001 -0.00001 -0.00003 2.07253 R30 2.07031 -0.00021 0.00068 -0.00075 -0.00007 2.07024 R31 2.07548 -0.00002 0.00000 -0.00004 -0.00004 2.07545 R32 2.92962 0.00032 -0.00098 0.00147 0.00049 2.93011 R33 2.96229 0.00015 0.00012 0.00060 0.00072 2.96301 R34 2.07820 -0.00002 0.00042 -0.00015 0.00027 2.07847 R35 2.07190 -0.00006 -0.00012 -0.00012 -0.00024 2.07165 R36 2.07596 -0.00000 -0.00003 0.00002 -0.00001 2.07595 R37 2.06977 -0.00010 0.00025 -0.00031 -0.00006 2.06971 R38 2.90299 -0.00006 -0.00024 -0.00015 -0.00039 2.90260 R39 2.90540 0.00004 -0.00037 0.00026 -0.00011 2.90528 R40 2.08267 0.00002 0.00003 0.00009 0.00011 2.08278 R41 2.07315 -0.00002 -0.00001 -0.00002 -0.00003 2.07312 R42 2.07251 -0.00001 -0.00002 0.00003 0.00000 2.07252 R43 2.07175 -0.00005 -0.00006 -0.00010 -0.00016 2.07159 R44 2.07311 -0.00002 0.00001 -0.00005 -0.00003 2.07308 R45 2.07154 -0.00013 0.00035 -0.00054 -0.00019 2.07134 R46 2.07025 -0.00011 0.00007 -0.00029 -0.00022 2.07003 A1 1.94171 -0.00001 0.00010 -0.00011 -0.00002 1.94169 A2 1.94243 -0.00003 0.00004 -0.00014 -0.00010 1.94233 A3 1.94244 -0.00003 0.00004 -0.00013 -0.00009 1.94235 A4 1.87881 0.00002 -0.00006 0.00013 0.00007 1.87888 A5 1.87882 0.00002 -0.00007 0.00013 0.00006 1.87888 A6 1.87649 0.00003 -0.00006 0.00016 0.00009 1.87659 A7 1.96379 0.00000 -0.00021 0.00007 -0.00015 1.96365 A8 1.91238 -0.00001 0.00006 -0.00007 -0.00001 1.91237 A9 1.91186 0.00000 0.00008 -0.00003 0.00005 1.91191 A10 1.90926 0.00000 0.00008 -0.00003 0.00005 1.90931 A11 1.90952 -0.00001 0.00025 -0.00024 0.00002 1.90954 A12 1.85377 0.00002 -0.00026 0.00031 0.00005 1.85383 A13 2.04243 -0.00005 0.00033 -0.00041 -0.00008 2.04235 A14 1.91110 0.00002 0.00008 -0.00016 -0.00008 1.91102 A15 1.91073 -0.00003 0.00026 -0.00012 0.00014 1.91087 A16 1.88414 -0.00001 -0.00018 -0.00048 -0.00067 1.88347 A17 1.88315 0.00007 0.00017 0.00067 0.00084 1.88399 A18 1.81901 0.00001 -0.00080 0.00065 -0.00015 1.81886 A19 2.22832 0.00001 -0.00011 0.00007 -0.00004 2.22828 A20 1.97979 0.00011 -0.00042 0.00075 0.00032 1.98012 A21 2.07507 -0.00012 0.00055 -0.00082 -0.00028 2.07479 A22 2.19323 -0.00028 0.00107 -0.00162 -0.00057 2.19266 A23 2.02206 0.00010 -0.00019 0.00035 0.00013 2.02220 A24 2.06786 0.00018 -0.00080 0.00129 0.00047 2.06833 A25 2.07942 -0.00016 0.00252 -0.00129 0.00123 2.08064 A26 2.06096 0.00021 0.00093 0.00093 0.00186 2.06281 A27 2.14281 -0.00005 -0.00346 0.00038 -0.00308 2.13973 A28 1.87839 -0.00008 -0.00317 0.00020 -0.00297 1.87541 A29 2.03610 0.00008 -0.00012 -0.00063 -0.00077 2.03533 A30 1.89064 -0.00001 0.00579 -0.00179 0.00401 1.89465 A31 1.95499 0.00000 -0.00154 0.00056 -0.00100 1.95399 A32 1.84787 0.00005 0.00059 0.00114 0.00174 1.84960 A33 1.84589 -0.00004 -0.00101 0.00061 -0.00041 1.84549 A34 1.94986 -0.00015 0.00198 -0.00142 0.00056 1.95042 A35 1.94388 0.00018 -0.00154 0.00168 0.00013 1.94401 A36 1.94546 -0.00003 0.00043 -0.00048 -0.00005 1.94541 A37 1.87711 -0.00002 -0.00005 -0.00024 -0.00029 1.87682 A38 1.86846 0.00008 -0.00189 0.00066 -0.00122 1.86723 A39 1.87508 -0.00006 0.00101 -0.00019 0.00082 1.87590 A40 1.97118 0.00011 -0.00202 0.00142 -0.00060 1.97058 A41 1.93580 0.00002 0.00052 -0.00062 -0.00009 1.93571 A42 1.88947 -0.00003 0.00029 0.00017 0.00046 1.88993 A43 1.90761 -0.00018 0.00113 -0.00119 -0.00005 1.90756 A44 1.87243 0.00001 0.00012 0.00041 0.00052 1.87296 A45 1.88423 0.00007 0.00001 -0.00021 -0.00020 1.88403 A46 1.93226 -0.00005 0.00048 -0.00053 -0.00005 1.93221 A47 1.93601 -0.00000 -0.00076 0.00044 -0.00032 1.93569 A48 1.96230 -0.00001 0.00001 0.00000 0.00001 1.96231 A49 1.87510 0.00002 0.00016 -0.00005 0.00011 1.87522 A50 1.87406 0.00001 0.00015 -0.00015 0.00001 1.87407 A51 1.88055 0.00002 -0.00002 0.00028 0.00026 1.88081 A52 1.94283 -0.00003 0.00003 -0.00013 -0.00010 1.94273 A53 1.95627 -0.00000 -0.00060 -0.00005 -0.00064 1.95563 A54 1.93116 0.00004 0.00019 0.00044 0.00064 1.93180 A55 1.87718 0.00001 0.00030 -0.00017 0.00012 1.87730 A56 1.87632 -0.00001 0.00004 0.00007 0.00011 1.87643 A57 1.87663 -0.00001 0.00006 -0.00017 -0.00011 1.87652 A58 1.91590 -0.00023 -0.00109 -0.00034 -0.00142 1.91448 A59 2.05323 0.00035 0.00096 0.00231 0.00326 2.05649 A60 1.89491 -0.00002 0.00075 -0.00068 0.00006 1.89497 A61 1.91556 -0.00002 -0.00105 0.00021 -0.00083 1.91473 A62 1.85077 0.00005 -0.00055 -0.00048 -0.00103 1.84973 A63 1.82091 -0.00015 0.00098 -0.00135 -0.00037 1.82054 A64 1.95495 0.00003 0.00092 0.00004 0.00096 1.95591 A65 1.93164 -0.00006 0.00039 -0.00068 -0.00030 1.93135 A66 1.96161 0.00011 -0.00104 0.00123 0.00019 1.96180 A67 1.87093 -0.00001 -0.00034 -0.00024 -0.00058 1.87035 A68 1.86389 -0.00005 0.00018 -0.00013 0.00005 1.86394 A69 1.87615 -0.00003 -0.00012 -0.00028 -0.00041 1.87574 A70 1.96507 -0.00005 0.00155 -0.00076 0.00078 1.96586 A71 2.01580 0.00029 -0.00019 0.00142 0.00122 2.01702 A72 1.83410 -0.00008 -0.00087 0.00016 -0.00071 1.83339 A73 1.91573 -0.00021 0.00117 -0.00168 -0.00051 1.91522 A74 1.86142 0.00006 -0.00133 0.00042 -0.00090 1.86052 A75 1.86026 -0.00001 -0.00071 0.00057 -0.00014 1.86013 A76 1.93205 -0.00005 0.00030 -0.00068 -0.00038 1.93167 A77 1.94771 -0.00006 -0.00021 -0.00017 -0.00038 1.94733 A78 1.94763 0.00004 0.00003 0.00052 0.00055 1.94818 A79 1.87928 0.00005 -0.00033 0.00024 -0.00010 1.87918 A80 1.87186 0.00000 0.00031 -0.00008 0.00023 1.87209 A81 1.88203 0.00002 -0.00009 0.00019 0.00009 1.88212 A82 1.92105 -0.00004 -0.00017 -0.00025 -0.00042 1.92064 A83 1.94839 -0.00002 0.00061 -0.00038 0.00024 1.94862 A84 1.95992 0.00005 -0.00073 0.00077 0.00005 1.95997 A85 1.87544 -0.00000 0.00032 -0.00030 0.00002 1.87547 A86 1.87265 -0.00000 -0.00012 0.00005 -0.00007 1.87258 A87 1.88275 0.00001 0.00010 0.00008 0.00018 1.88293 D1 3.14117 -0.00000 0.00002 0.00038 0.00040 3.14157 D2 -1.01396 -0.00000 0.00003 0.00034 0.00036 -1.01360 D3 1.01314 0.00001 -0.00021 0.00066 0.00045 1.01359 D4 -1.04682 -0.00000 0.00004 0.00037 0.00041 -1.04641 D5 1.08124 -0.00000 0.00004 0.00033 0.00037 1.08161 D6 3.10834 0.00001 -0.00019 0.00065 0.00045 3.10880 D7 1.04594 -0.00000 0.00002 0.00038 0.00040 1.04634 D8 -3.10919 -0.00001 0.00002 0.00034 0.00036 -3.10883 D9 -1.08208 0.00001 -0.00022 0.00066 0.00044 -1.08164 D10 3.13952 0.00002 0.00133 0.00036 0.00169 3.14121 D11 -0.99332 -0.00002 0.00140 -0.00075 0.00066 -0.99266 D12 0.99081 -0.00001 0.00063 -0.00013 0.00050 0.99131 D13 1.00969 0.00003 0.00135 0.00042 0.00177 1.01146 D14 -3.12314 -0.00001 0.00142 -0.00068 0.00073 -3.12241 D15 -1.13901 0.00000 0.00065 -0.00007 0.00058 -1.13843 D16 -1.01432 0.00002 0.00147 0.00019 0.00166 -1.01265 D17 1.13604 -0.00002 0.00154 -0.00091 0.00063 1.13667 D18 3.12016 -0.00001 0.00077 -0.00030 0.00048 3.12064 D19 0.00449 -0.00001 -0.00131 -0.00343 -0.00474 -0.00024 D20 -3.13820 -0.00000 0.00088 -0.00341 -0.00253 -3.14073 D21 -2.15962 0.00001 -0.00151 -0.00250 -0.00401 -2.16363 D22 0.98088 0.00002 0.00068 -0.00248 -0.00181 0.97907 D23 2.16729 -0.00003 -0.00058 -0.00334 -0.00391 2.16337 D24 -0.97540 -0.00002 0.00161 -0.00332 -0.00171 -0.97711 D25 3.13950 0.00008 0.00499 0.00310 0.00810 -3.13559 D26 0.00693 0.00003 -0.00179 0.00060 -0.00119 0.00574 D27 -0.00094 0.00007 0.00270 0.00309 0.00579 0.00485 D28 -3.13351 0.00002 -0.00408 0.00058 -0.00350 -3.13701 D29 0.06489 -0.00007 -0.04001 0.00237 -0.03763 0.02725 D30 -3.07395 -0.00008 -0.03911 -0.00261 -0.04172 -3.11567 D31 -3.08595 -0.00001 -0.03306 0.00493 -0.02813 -3.11407 D32 0.05840 -0.00003 -0.03217 -0.00005 -0.03221 0.02619 D33 1.52152 0.00005 0.03658 -0.00151 0.03506 1.55659 D34 -2.54792 0.00004 0.03163 -0.00107 0.03055 -2.51737 D35 -0.46906 0.00003 0.03461 -0.00205 0.03256 -0.43649 D36 -1.62296 0.00007 0.03565 0.00371 0.03935 -1.58361 D37 0.59078 0.00006 0.03069 0.00415 0.03484 0.62562 D38 2.66964 0.00005 0.03367 0.00317 0.03685 2.70649 D39 0.94699 0.00006 0.01143 0.00558 0.01701 0.96400 D40 -1.25944 0.00001 0.01309 0.00367 0.01677 -1.24267 D41 2.96288 -0.00001 0.01060 0.00444 0.01504 2.97792 D42 -2.19174 0.00005 0.01236 0.00042 0.01277 -2.17897 D43 1.88502 -0.00001 0.01402 -0.00150 0.01252 1.89754 D44 -0.17585 -0.00003 0.01153 -0.00073 0.01080 -0.16505 D45 -0.76664 -0.00000 -0.00216 -0.00605 -0.00820 -0.77484 D46 1.33294 -0.00001 -0.00192 -0.00617 -0.00809 1.32485 D47 -2.85627 0.00002 -0.00139 -0.00560 -0.00699 -2.86325 D48 -3.02706 -0.00004 0.00167 -0.00579 -0.00413 -3.03118 D49 -0.92748 -0.00005 0.00190 -0.00592 -0.00402 -0.93150 D50 1.16650 -0.00002 0.00243 -0.00534 -0.00291 1.16359 D51 1.25234 -0.00003 0.00331 -0.00745 -0.00414 1.24820 D52 -2.93127 -0.00004 0.00354 -0.00758 -0.00404 -2.93530 D53 -0.83729 -0.00001 0.00407 -0.00700 -0.00293 -0.84022 D54 -3.08369 -0.00000 0.00417 -0.00462 -0.00045 -3.08413 D55 1.05123 0.00013 0.00377 -0.00364 0.00013 1.05136 D56 -1.01299 0.00005 0.00328 -0.00313 0.00014 -1.01285 D57 -0.90833 -0.00005 -0.00175 -0.00437 -0.00612 -0.91445 D58 -3.05660 0.00008 -0.00215 -0.00340 -0.00555 -3.06214 D59 1.16237 0.00000 -0.00264 -0.00289 -0.00553 1.15684 D60 1.09667 -0.00001 -0.00240 -0.00239 -0.00479 1.09188 D61 -1.05160 0.00012 -0.00280 -0.00142 -0.00422 -1.05582 D62 -3.11582 0.00005 -0.00330 -0.00091 -0.00420 -3.12002 D63 -3.07972 0.00002 -0.00562 0.00565 0.00003 -3.07968 D64 -0.99968 0.00001 -0.00560 0.00553 -0.00006 -0.99974 D65 1.10737 0.00004 -0.00615 0.00621 0.00005 1.10742 D66 -0.91588 -0.00000 -0.00552 0.00498 -0.00055 -0.91642 D67 1.16416 -0.00001 -0.00550 0.00486 -0.00064 1.16352 D68 -3.01198 0.00002 -0.00606 0.00553 -0.00053 -3.01251 D69 1.12289 -0.00001 -0.00485 0.00433 -0.00052 1.12237 D70 -3.08026 -0.00002 -0.00483 0.00421 -0.00062 -3.08087 D71 -0.97321 0.00001 -0.00538 0.00488 -0.00050 -0.97372 D72 -3.11276 0.00001 -0.00291 0.00046 -0.00245 -3.11522 D73 -1.00941 0.00000 -0.00292 0.00011 -0.00281 -1.01222 D74 1.08515 0.00001 -0.00311 0.00017 -0.00294 1.08220 D75 0.98591 -0.00003 -0.00150 -0.00008 -0.00159 0.98433 D76 3.08926 -0.00003 -0.00151 -0.00043 -0.00194 3.08732 D77 -1.09936 -0.00002 -0.00170 -0.00037 -0.00208 -1.10144 D78 -1.04537 0.00002 -0.00225 0.00018 -0.00207 -1.04744 D79 1.05798 0.00002 -0.00226 -0.00017 -0.00243 1.05555 D80 -3.13065 0.00003 -0.00245 -0.00011 -0.00256 -3.13321 D81 0.98932 -0.00010 -0.00079 0.00362 0.00283 0.99215 D82 3.07609 -0.00012 -0.00035 0.00289 0.00253 3.07863 D83 -1.10922 -0.00013 -0.00094 0.00288 0.00194 -1.10728 D84 -3.01163 0.00017 -0.00120 0.00657 0.00537 -3.00627 D85 -0.92486 0.00015 -0.00076 0.00583 0.00507 -0.91979 D86 1.17301 0.00014 -0.00135 0.00583 0.00448 1.17748 D87 -1.05440 0.00001 -0.00082 0.00486 0.00404 -1.05036 D88 1.03237 -0.00001 -0.00038 0.00413 0.00375 1.03612 D89 3.13024 -0.00002 -0.00097 0.00413 0.00316 3.13340 D90 -1.18402 -0.00001 0.00194 -0.00407 -0.00213 -1.18615 D91 1.03551 -0.00010 0.00483 -0.00589 -0.00106 1.03445 D92 3.07989 -0.00001 0.00327 -0.00430 -0.00103 3.07886 D93 2.89257 0.00003 0.00362 -0.00572 -0.00209 2.89048 D94 -1.17108 -0.00006 0.00652 -0.00753 -0.00102 -1.17210 D95 0.87330 0.00003 0.00495 -0.00594 -0.00099 0.87231 D96 0.91596 0.00006 0.00421 -0.00458 -0.00037 0.91559 D97 3.13549 -0.00003 0.00710 -0.00640 0.00071 3.13620 D98 -1.10331 0.00006 0.00554 -0.00480 0.00073 -1.10258 D99 -2.96278 0.00008 -0.00389 0.00031 -0.00358 -2.96636 D100 -0.86997 0.00007 -0.00424 0.00003 -0.00421 -0.87418 D101 1.23701 0.00009 -0.00449 0.00052 -0.00397 1.23303 D102 1.04871 -0.00009 -0.00588 0.00042 -0.00545 1.04325 D103 3.14152 -0.00010 -0.00624 0.00015 -0.00608 3.13543 D104 -1.03469 -0.00008 -0.00648 0.00064 -0.00585 -1.04054 D105 -0.96000 0.00000 -0.00492 0.00036 -0.00456 -0.96455 D106 1.13281 -0.00001 -0.00527 0.00009 -0.00519 1.12763 D107 -3.04340 0.00001 -0.00552 0.00057 -0.00495 -3.04835 D108 3.01753 0.00004 -0.00491 0.00357 -0.00134 3.01619 D109 -1.18456 -0.00000 -0.00423 0.00279 -0.00144 -1.18600 D110 0.93249 0.00003 -0.00417 0.00317 -0.00100 0.93149 D111 -1.02154 0.00002 -0.00188 0.00220 0.00032 -1.02122 D112 1.05955 -0.00002 -0.00119 0.00142 0.00022 1.05978 D113 -3.10658 0.00001 -0.00114 0.00180 0.00066 -3.10593 D114 0.98789 -0.00002 -0.00324 0.00217 -0.00106 0.98683 D115 3.06899 -0.00006 -0.00255 0.00139 -0.00116 3.06783 D116 -1.09715 -0.00003 -0.00250 0.00177 -0.00073 -1.09787 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.124842 0.001800 NO RMS Displacement 0.034507 0.001200 NO Predicted change in Energy=-1.647355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234182 -0.700863 -0.206595 2 6 0 -0.436405 0.163778 -1.278993 3 6 0 -1.683190 -0.499459 -1.871775 4 6 0 -2.423115 0.264503 -2.937044 5 6 0 -2.120458 1.478259 -3.441647 6 5 0 -2.929767 2.233128 -4.546208 7 6 0 -4.263763 1.561493 -5.137572 8 6 0 -5.452428 2.023066 -4.247387 9 1 0 -5.207172 1.965296 -3.179851 10 1 0 -5.736171 3.058743 -4.465338 11 1 0 -6.338705 1.398497 -4.406483 12 6 0 -4.546582 1.788795 -6.647203 13 6 0 -5.882689 1.178368 -7.104688 14 1 0 -6.016674 1.304465 -8.186100 15 1 0 -5.914598 0.100840 -6.892316 16 1 0 -6.743812 1.641422 -6.612390 17 6 0 -3.407727 1.222533 -7.509883 18 1 0 -3.587982 1.403252 -8.576505 19 1 0 -2.439710 1.669312 -7.257891 20 1 0 -3.317438 0.137043 -7.369258 21 1 0 -4.602605 2.872655 -6.828573 22 1 0 -4.193813 0.469896 -5.007743 23 6 0 -2.385327 3.663142 -5.043847 24 6 0 -0.917612 3.524994 -5.524389 25 1 0 -0.812965 2.776361 -6.318372 26 1 0 -0.550427 4.478633 -5.927568 27 1 0 -0.240348 3.226780 -4.716960 28 6 0 -2.506845 4.876144 -4.057770 29 6 0 -3.964002 5.296692 -3.814686 30 1 0 -4.006891 6.247773 -3.269603 31 1 0 -4.508322 5.428592 -4.757622 32 1 0 -4.504288 4.554029 -3.216116 33 6 0 -1.782436 4.712099 -2.711683 34 1 0 -1.817228 5.653090 -2.148837 35 1 0 -2.252135 3.940234 -2.091149 36 1 0 -0.727116 4.446655 -2.837265 37 1 0 -2.018893 5.716986 -4.577045 38 1 0 -2.965190 3.971021 -5.926291 39 1 0 -1.230879 1.956597 -3.029542 40 1 0 -3.301196 -0.260562 -3.317568 41 1 0 -1.413750 -1.485097 -2.286453 42 1 0 -2.396043 -0.731653 -1.063045 43 1 0 -0.710184 1.136182 -0.849159 44 1 0 0.281446 0.374866 -2.082404 45 1 0 1.122639 -0.207502 0.202991 46 1 0 -0.449185 -0.901727 0.627784 47 1 0 0.549824 -1.668760 -0.615320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532099 0.000000 3 C 2.547489 1.531583 0.000000 4 C 3.930459 2.589652 1.505299 0.000000 5 C 4.556145 3.039896 2.562630 1.348862 0.000000 6 B 6.119731 4.601495 4.021639 2.592603 1.563606 7 C 7.047290 5.611676 4.644600 3.148411 2.734382 8 C 7.489013 6.117908 5.119944 3.739823 3.471031 9 H 6.749591 5.442329 4.494945 3.271487 3.135849 10 H 8.241156 6.827968 5.984483 4.595629 4.076672 11 H 8.077699 6.792855 5.630347 4.333248 4.327919 12 C 8.398544 6.953555 6.019954 4.538487 4.032134 13 C 9.409107 8.039287 6.916233 5.493001 5.259485 14 H 10.332813 8.952580 7.867905 6.445756 6.141704 15 H 9.118612 7.843721 6.593255 5.278391 5.310357 16 H 9.757710 8.391182 7.257183 5.837165 5.608532 17 C 8.384567 6.983818 6.142275 4.774740 4.274693 18 H 9.438836 8.045024 7.225091 5.870024 5.340975 19 H 7.904948 6.482830 5.855437 4.543510 3.834337 20 H 8.038646 6.737388 5.770461 4.523337 4.319462 21 H 8.945117 7.449368 6.668132 5.166878 4.424552 22 H 6.635423 5.302396 4.132454 2.732280 2.787159 23 C 7.021778 5.497088 5.280369 3.998850 2.722300 24 C 6.889371 5.436242 5.488527 4.426251 3.158129 25 H 7.109249 5.688826 5.591111 4.509479 3.416161 26 H 7.757082 6.343519 6.520277 5.496280 4.200839 27 H 5.999579 4.608692 4.905276 4.087501 2.866804 28 C 7.310799 5.849335 5.861237 4.746606 3.474842 29 C 8.161723 6.724618 6.524751 5.335495 4.256553 30 H 8.697831 7.329795 7.271772 6.198263 5.131910 31 H 8.987403 7.509969 7.172955 5.859216 4.799877 32 H 7.689226 6.290821 5.941683 4.775898 3.897932 33 C 6.296218 4.954960 5.279738 4.499152 3.332390 34 H 6.953654 5.726766 6.160243 5.479529 4.380927 35 H 5.592235 4.268266 4.481373 3.775682 2.811140 36 H 5.860159 4.566811 5.129357 4.514063 3.334375 37 H 8.084922 6.649777 6.787884 5.708114 4.389334 38 H 8.048441 6.518224 6.169913 4.792465 3.619515 39 H 4.144578 2.628652 2.752676 2.071996 1.090866 40 H 4.729790 3.541593 2.182965 1.091567 2.105478 41 H 2.767040 2.165402 1.102740 2.122071 3.258126 42 H 2.766322 2.165320 1.102777 2.122482 3.258436 43 H 2.163204 1.097854 2.160511 2.837820 2.971007 44 H 2.162887 1.097879 2.160695 2.838528 2.972232 45 H 1.095683 2.182829 3.501795 4.759725 5.161672 46 H 1.097053 2.184321 2.816448 4.238454 5.001775 47 H 1.097046 2.184331 2.816432 4.238664 5.002225 6 7 8 9 10 6 B 0.000000 7 C 1.606347 0.000000 8 C 2.548967 1.555121 0.000000 9 H 2.669314 2.210373 1.096869 0.000000 10 H 2.926445 2.204913 1.095737 1.768600 0.000000 11 H 3.512405 2.206002 1.095850 1.762457 1.767180 12 C 2.688067 1.552624 2.575764 3.534129 2.790775 13 C 4.046985 2.576286 3.010450 4.059547 3.243985 14 H 4.862121 3.525944 4.043293 5.114149 4.123134 15 H 4.354319 2.817426 3.302152 4.214148 3.830306 16 H 4.377917 2.886541 2.721500 3.774716 2.762963 17 C 3.167510 2.544711 3.932624 4.747513 4.250008 18 H 4.167162 3.508273 4.754113 5.662292 4.925146 19 H 2.812698 2.799026 4.273727 4.937293 4.538229 20 H 3.537439 2.811585 4.226268 4.946184 4.776960 21 H 2.901133 2.166436 2.847196 3.808146 2.627638 22 H 2.218065 1.101513 2.138829 2.569884 3.061894 23 C 1.609037 2.820326 3.568096 3.784175 3.453713 24 C 2.583510 3.898935 4.944802 5.131261 4.955552 25 H 2.813632 3.844243 5.136249 5.460513 5.267963 26 H 3.551297 4.787762 5.734320 5.962558 5.571907 27 H 2.872191 4.374697 5.369842 5.350084 5.504147 28 C 2.720839 3.903799 4.105175 4.066393 3.727950 29 C 3.315145 3.973864 3.622052 3.612020 2.927857 30 H 4.348252 5.051388 4.570972 4.448410 3.819701 31 H 3.570367 3.893408 3.570613 3.869390 2.685001 32 H 3.104004 3.564424 2.892795 2.682705 2.305206 33 C 3.290463 4.687029 4.801887 4.415079 4.630433 34 H 4.322183 5.626654 5.549384 5.114151 5.239745 35 H 3.066058 4.357264 4.308917 3.717244 4.307240 36 H 3.559756 5.111110 5.494616 5.132779 5.446794 37 H 3.601098 4.756233 5.053996 5.117856 4.571312 38 H 2.219495 2.848543 3.577652 4.073371 3.262663 39 H 2.294116 3.714604 4.394205 3.979143 4.855296 40 H 2.804640 2.749333 3.272204 2.933625 4.273671 41 H 4.607602 5.053035 5.697665 5.205134 6.639077 42 H 4.605128 5.034745 5.202884 4.433604 6.090908 43 H 4.449495 5.585633 5.901135 5.132490 6.483328 44 H 4.453691 5.603665 6.346733 5.818830 7.006661 45 H 6.703250 7.788728 8.246988 7.498745 8.916554 46 H 6.538409 7.338786 7.573252 6.734712 8.341309 47 H 6.540960 7.352273 7.927706 7.275038 8.757035 11 12 13 14 15 11 H 0.000000 12 C 2.895664 0.000000 13 C 2.745308 1.538536 0.000000 14 H 3.794477 2.182647 1.096952 0.000000 15 H 2.836045 2.186490 1.098721 1.770031 0.000000 16 H 2.255915 2.202442 1.094673 1.766022 1.771821 17 C 4.272317 1.536834 2.508300 2.696402 2.814957 18 H 4.995557 2.188553 2.735416 2.461853 3.153714 19 H 4.837978 2.196844 3.481178 3.713402 3.829960 20 H 4.415582 2.181844 2.781163 3.052209 2.640837 21 H 3.324712 1.100357 2.141369 2.510316 3.067303 22 H 2.413374 2.133487 2.784135 3.757828 2.578549 23 C 4.600441 3.279475 4.759486 5.350120 5.344398 24 C 5.929583 4.176664 5.714542 6.165702 6.210146 25 H 6.007299 3.875992 5.373451 5.721317 5.789169 26 H 6.730907 4.870561 6.380468 6.712388 6.990718 27 H 6.374087 4.933285 6.460128 7.006866 6.833798 28 C 5.186404 4.516350 5.861192 6.489907 6.515440 29 C 4.602755 4.546196 5.609462 6.265827 6.346141 30 H 5.499576 5.619781 6.627621 7.255857 7.385675 31 H 4.440187 4.101232 5.045988 5.571176 5.909270 32 H 3.839198 4.406889 5.330672 6.127619 5.944268 33 C 5.883187 5.628013 6.971213 7.714270 7.471021 34 H 6.606230 6.528204 7.817388 8.543677 8.373560 35 H 5.340530 5.536317 6.778230 7.633312 7.155822 36 H 6.575990 6.013998 7.447989 8.152473 7.889203 37 H 6.110582 5.109350 6.474330 6.962605 7.216515 38 H 4.506473 2.789736 4.207057 4.639914 4.960898 39 H 5.319524 4.910145 6.233121 7.065352 6.348392 40 H 3.628316 4.103331 4.803843 5.790141 4.442894 41 H 6.088089 6.288811 7.090899 7.985887 6.632254 42 H 5.591127 6.493096 7.232311 8.245766 6.859568 43 H 6.663604 6.982920 8.117156 9.056371 8.042239 44 H 7.090527 6.793118 7.991590 8.819613 7.848650 45 H 8.916173 9.113201 10.217506 11.119023 9.998058 46 H 8.082161 8.772287 9.676822 10.655926 9.350283 47 H 8.439954 8.620421 9.570541 10.453500 9.182642 16 17 18 19 20 16 H 0.000000 17 C 3.480003 0.000000 18 H 3.724747 1.096738 0.000000 19 H 4.352326 1.095522 1.768632 0.000000 20 H 3.817859 1.098278 1.770289 1.769367 0.000000 21 H 2.479403 2.148213 2.498774 2.512063 3.070434 22 H 3.232624 2.728570 3.738214 3.094938 2.540783 23 C 5.054114 3.617072 4.362700 2.979984 4.325476 24 C 6.219018 3.929909 4.576906 2.960636 4.543228 25 H 6.045617 3.250672 3.832142 2.180493 3.787182 26 H 6.846661 4.611949 5.069672 3.637504 5.346422 27 H 6.957087 4.674368 5.424757 3.703948 5.103885 28 C 5.911125 5.106618 5.800758 4.530899 5.837987 29 C 5.377312 5.528354 6.162401 5.228481 6.298810 30 H 6.315333 6.602425 7.197783 6.270949 7.390774 31 H 4.772864 5.145598 5.624433 4.966153 6.019911 32 H 5.003341 5.544164 6.284965 5.377734 6.177942 33 C 7.018534 6.151533 6.971700 5.509860 6.706741 34 H 7.764535 7.134447 7.906428 6.508486 7.741460 35 H 6.775051 6.171221 7.090882 5.646901 6.592235 36 H 7.636853 6.278057 7.098291 5.494410 6.769157 37 H 6.563361 5.543511 6.088187 4.873160 6.373260 38 H 4.491741 3.202778 3.742318 2.710563 4.111644 39 H 6.582444 5.034975 6.052348 4.407124 5.147586 40 H 5.130789 4.448193 5.523309 4.471322 4.071185 41 H 7.543103 6.212199 7.254970 5.976461 5.664828 42 H 7.438401 6.812053 7.901304 6.643994 6.432101 43 H 8.359112 7.186754 8.250146 6.659379 7.092795 44 H 8.454536 6.617104 7.629115 5.988819 6.399950 45 H 10.571139 9.058567 10.092771 8.478061 8.784757 46 H 9.925223 8.915552 9.994193 8.529730 8.559124 47 H 10.005962 8.459124 9.483626 8.012727 7.989513 21 22 23 24 25 21 H 0.000000 22 H 3.042332 0.000000 23 C 2.954054 3.669979 0.000000 24 C 3.963031 4.509328 1.550545 0.000000 25 H 3.825042 4.297402 2.209778 1.096272 0.000000 26 H 4.450968 5.494571 2.193820 1.098547 1.766178 27 H 4.859383 4.828546 2.213188 1.095244 1.759343 28 C 4.010427 4.812830 1.567957 2.549948 3.519750 29 C 3.920113 4.977364 2.582932 3.916949 4.748637 30 H 4.940908 6.036550 3.529551 4.694809 5.616659 31 H 3.290978 4.974951 2.775941 4.135796 4.808943 32 H 3.985792 4.470622 2.936712 4.387628 5.139063 33 C 5.318429 5.392858 2.627314 3.173083 4.206562 34 H 6.114660 6.378636 3.558611 4.090532 5.164217 35 H 5.395148 4.931519 2.968661 3.706819 4.614675 36 H 5.781646 5.704698 2.869244 2.847171 3.862041 37 H 4.453668 5.696291 2.137862 2.629660 3.624053 38 H 2.168328 3.822449 1.099881 2.133786 2.492592 39 H 5.161428 3.860381 2.881401 2.963489 3.415124 40 H 4.882404 2.046223 4.383414 4.988183 4.941561 41 H 7.056178 4.353868 5.920435 5.985933 5.897232 42 H 7.148515 4.498482 5.929682 6.341009 6.513890 43 H 7.343001 5.465659 5.175620 5.254258 5.710783 44 H 7.253897 5.347391 5.166681 4.817501 4.990826 45 H 9.576465 7.474978 7.403852 7.134216 7.428202 46 H 9.332423 6.903822 7.533530 7.593715 7.868275 47 H 9.261560 6.809503 7.527027 7.295712 7.358064 26 27 28 29 30 26 H 0.000000 27 H 1.768858 0.000000 28 C 2.735275 2.879573 0.000000 29 C 4.097071 4.354795 1.535988 0.000000 30 H 4.705505 5.040644 2.180072 1.097046 0.000000 31 H 4.235106 4.802628 2.191096 1.096728 1.771071 32 H 4.794859 4.711190 2.191328 1.096240 1.766079 33 C 3.451706 2.933487 1.537410 2.513482 2.760031 34 H 4.154869 3.868951 2.173302 2.740567 2.530689 35 H 4.231287 3.383960 2.192807 2.782273 3.129322 36 H 3.095515 2.293096 2.200347 3.486452 3.766679 37 H 2.348153 3.063320 1.102160 2.131029 2.437883 38 H 2.467540 3.072644 2.126193 2.685871 3.650580 39 H 3.901569 2.332787 3.347999 4.386644 5.116451 40 H 6.069498 4.846509 5.250204 5.618675 6.546659 41 H 7.040534 5.430104 6.693116 7.404859 8.215123 42 H 7.363217 5.802354 6.358305 6.809623 7.495073 43 H 6.081755 4.421678 5.245044 6.057352 6.546387 44 H 5.684911 3.917470 5.651384 6.726738 7.368196 45 H 7.895744 6.152881 7.561131 8.503634 8.946595 46 H 8.481224 6.756809 7.718301 8.397015 8.886071 47 H 8.198840 6.435382 8.001840 8.895396 9.512117 31 32 33 34 35 31 H 0.000000 32 H 1.772320 0.000000 33 C 3.482770 2.772709 0.000000 34 H 3.754750 3.093107 1.097028 0.000000 35 H 3.796797 2.591233 1.096108 1.768147 0.000000 36 H 4.353102 3.797642 1.095414 1.765719 1.771676 37 H 2.512575 3.062969 2.131967 2.437405 3.064461 38 H 2.423129 3.170768 3.504541 4.291425 3.900988 39 H 5.077661 4.182902 2.828081 3.844932 2.420405 40 H 5.991442 4.963669 5.234604 6.208009 4.500147 41 H 7.967568 6.847389 6.222699 7.150905 5.493200 42 H 7.487339 6.084311 5.720922 6.502223 4.785837 43 H 6.937342 5.628444 4.172037 4.828785 3.432617 44 H 7.459143 6.453988 4.844295 5.680536 4.373895 45 H 9.385146 8.125563 6.413833 6.965662 5.818582 46 H 9.249439 7.809270 6.666681 7.248916 5.838477 47 H 9.649658 8.428006 7.109819 7.846279 6.441262 36 37 38 39 40 36 H 0.000000 37 H 2.511825 0.000000 38 H 3.844124 2.400903 0.000000 39 H 2.547771 4.142011 3.931526 0.000000 40 H 5.386509 6.241928 4.982432 3.047125 0.000000 41 H 5.996711 7.581755 6.739778 3.525745 2.474901 42 H 5.722591 7.353596 6.788979 3.528655 2.474692 43 H 3.861617 6.049266 6.236877 2.387106 3.841521 44 H 4.262216 6.328748 6.184533 2.384548 3.842489 45 H 5.858833 8.235140 8.469858 4.546608 5.653978 46 H 6.378793 8.565138 8.545751 4.707132 4.910281 47 H 6.630680 8.766003 8.506989 4.705590 4.910756 41 42 43 44 45 41 H 0.000000 42 H 1.740489 0.000000 43 H 3.071144 2.525208 0.000000 44 H 2.524834 3.071225 1.756082 0.000000 45 H 3.776619 3.776070 2.504346 2.503954 0.000000 46 H 3.124657 2.584199 2.530327 3.083606 1.770036 47 H 2.584965 3.123581 3.083829 2.529973 1.770035 46 47 46 H 0.000000 47 H 1.769651 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.593032 -0.830765 -0.061415 2 6 0 4.110109 -0.456990 -0.153921 3 6 0 3.192121 -1.566705 0.367206 4 6 0 1.710354 -1.305180 0.323621 5 6 0 1.081339 -0.198924 -0.123555 6 5 0 -0.466014 0.025355 -0.139722 7 6 0 -1.429954 -1.117111 0.448443 8 6 0 -1.616260 -0.834331 1.966247 9 1 0 -0.666094 -0.580893 2.452124 10 1 0 -2.306366 -0.000213 2.135477 11 1 0 -2.020749 -1.707711 2.490158 12 6 0 -2.788447 -1.321381 -0.275028 13 6 0 -3.676279 -2.377830 0.405241 14 1 0 -4.597116 -2.538502 -0.168821 15 1 0 -3.156358 -3.343525 0.470837 16 1 0 -3.969574 -2.086916 1.418974 17 6 0 -2.573312 -1.709984 -1.746274 18 1 0 -3.529053 -1.829908 -2.270690 19 1 0 -1.990414 -0.957954 -2.289275 20 1 0 -2.033597 -2.663600 -1.820698 21 1 0 -3.338073 -0.368381 -0.252935 22 1 0 -0.907714 -2.084691 0.382216 23 6 0 -1.027848 1.404530 -0.749002 24 6 0 -0.493232 1.594370 -2.192033 25 1 0 -0.755389 0.751780 -2.842516 26 1 0 -0.918271 2.499513 -2.646856 27 1 0 0.597245 1.691378 -2.223788 28 6 0 -0.797631 2.717194 0.077073 29 6 0 -1.601649 2.740848 1.385605 30 1 0 -1.559731 3.734764 1.848081 31 1 0 -2.657289 2.497452 1.214742 32 1 0 -1.205989 2.025314 2.115814 33 6 0 0.670607 3.072000 0.363459 34 1 0 0.733866 4.062794 0.830145 35 1 0 1.133282 2.354564 1.050969 36 1 0 1.276369 3.102479 -0.548713 37 1 0 -1.199392 3.526559 -0.554018 38 1 0 -2.121391 1.328114 -0.838796 39 1 0 1.726495 0.595225 -0.501830 40 1 0 1.111665 -2.132526 0.709092 41 1 0 3.388644 -2.498367 -0.189051 42 1 0 3.463674 -1.810303 1.407897 43 1 0 3.926985 0.464447 0.414149 44 1 0 3.852818 -0.230424 -1.196901 45 1 0 6.230368 -0.023509 -0.439122 46 1 0 5.889359 -1.030975 0.975711 47 1 0 5.814155 -1.731215 -0.647764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5329943 0.2914736 0.2322284 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1149.5551686912 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.71D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005251 -0.000137 0.002084 Ang= 0.65 deg. ExpMin= 1.27D-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) = -615.123869021 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0103 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 0.000032291 -0.000026832 0.000047984 2 6 0.000029328 0.000057053 -0.000002899 3 6 -0.000055275 -0.000116996 0.000145821 4 6 -0.000215282 -0.000004130 -0.000118018 5 6 0.000528013 0.000006326 0.000137141 6 5 -0.000038133 0.000013940 0.000069276 7 6 -0.000391776 0.000008135 0.000054252 8 6 -0.000026722 -0.000088770 0.000128678 9 1 0.000080898 -0.000000873 -0.000261813 10 1 -0.000067105 -0.000027508 0.000078372 11 1 0.000044722 0.000065388 -0.000093454 12 6 -0.000112282 0.000160032 0.000070168 13 6 -0.000046066 -0.000045531 -0.000059051 14 1 0.000024583 0.000017821 0.000013995 15 1 -0.000011526 0.000023119 -0.000007207 16 1 0.000025930 -0.000003962 -0.000051391 17 6 0.000212126 -0.000142169 -0.000083022 18 1 0.000002477 0.000004792 0.000002264 19 1 -0.000151342 -0.000126077 -0.000057589 20 1 -0.000005875 0.000022200 -0.000009154 21 1 -0.000000292 -0.000002525 0.000006267 22 1 0.000131035 -0.000069185 0.000076820 23 6 -0.000503397 0.000296301 0.000145357 24 6 0.000362712 -0.000184142 0.000003525 25 1 -0.000015450 0.000060389 0.000025412 26 1 -0.000022921 0.000022531 0.000017576 27 1 0.000006830 0.000019155 -0.000021595 28 6 0.000226156 0.000031816 -0.000238963 29 6 -0.000110356 -0.000048597 0.000049562 30 1 0.000042594 -0.000005204 0.000002567 31 1 0.000006193 -0.000011956 -0.000002342 32 1 0.000017126 0.000043735 0.000003640 33 6 0.000032111 -0.000028280 0.000103944 34 1 -0.000020061 -0.000006165 -0.000007874 35 1 0.000002132 0.000060343 -0.000068349 36 1 -0.000009121 -0.000012263 0.000022654 37 1 0.000011755 -0.000024499 -0.000002600 38 1 -0.000014797 0.000038225 0.000042990 39 1 -0.000099433 -0.000078233 -0.000075245 40 1 0.000086437 0.000069636 -0.000063300 41 1 0.000021494 0.000008580 -0.000035709 42 1 0.000033316 0.000040645 0.000026292 43 1 -0.000002271 -0.000014100 0.000032707 44 1 -0.000016969 -0.000034001 -0.000010432 45 1 -0.000010078 0.000003809 -0.000009368 46 1 -0.000004776 0.000012622 -0.000016193 47 1 -0.000008953 0.000015403 -0.000011699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528013 RMS 0.000107559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397735 RMS 0.000073295 Search for a local minimum. Step number 13 out of a maximum of 259 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 7 6 8 9 10 11 12 13 DE= -2.17D-05 DEPred=-1.65D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.6585D+00 3.6347D-01 Trust test= 1.32D+00 RLast= 1.21D-01 DXMaxT set to 9.86D-01 ITU= 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00043 0.00236 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.00238 0.00240 0.00242 0.00261 Eigenvalues --- 0.00346 0.00495 0.00739 0.01155 0.01542 Eigenvalues --- 0.01709 0.01999 0.03119 0.03291 0.03398 Eigenvalues --- 0.03428 0.03520 0.03733 0.04215 0.04626 Eigenvalues --- 0.04687 0.04782 0.04936 0.05029 0.05064 Eigenvalues --- 0.05133 0.05229 0.05235 0.05295 0.05310 Eigenvalues --- 0.05326 0.05345 0.05385 0.05385 0.05391 Eigenvalues --- 0.05407 0.05426 0.05458 0.05474 0.05514 Eigenvalues --- 0.05561 0.05896 0.06161 0.08262 0.10008 Eigenvalues --- 0.12170 0.13289 0.14818 0.15102 0.15781 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16018 0.16030 Eigenvalues --- 0.16047 0.16092 0.16099 0.16141 0.16641 Eigenvalues --- 0.16814 0.16898 0.17939 0.18325 0.19228 Eigenvalues --- 0.19484 0.21115 0.21776 0.21936 0.22457 Eigenvalues --- 0.22693 0.23415 0.25925 0.26473 0.27158 Eigenvalues --- 0.28070 0.28310 0.28396 0.28489 0.28518 Eigenvalues --- 0.28520 0.28554 0.28560 0.29923 0.31141 Eigenvalues --- 0.32090 0.32836 0.33333 0.34515 0.34722 Eigenvalues --- 0.34749 0.34799 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34832 0.34935 0.34941 0.35094 0.35210 Eigenvalues --- 0.35433 0.36299 0.36415 0.46320 0.65663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-4.57179541D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33487 0.24008 -0.39438 -0.12572 -0.08760 RFO-DIIS coefs: 0.03276 Iteration 1 RMS(Cart)= 0.03352288 RMS(Int)= 0.00023093 Iteration 2 RMS(Cart)= 0.00039438 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89525 0.00001 0.00008 -0.00004 0.00003 2.89528 R2 2.07054 -0.00001 -0.00001 -0.00001 -0.00002 2.07053 R3 2.07313 -0.00001 -0.00003 -0.00001 -0.00003 2.07310 R4 2.07312 -0.00001 -0.00003 -0.00000 -0.00003 2.07308 R5 2.89427 0.00004 -0.00009 0.00012 0.00003 2.89430 R6 2.07464 0.00000 -0.00009 0.00007 -0.00002 2.07462 R7 2.07469 -0.00001 -0.00006 0.00002 -0.00004 2.07465 R8 2.84460 0.00015 -0.00026 0.00059 0.00033 2.84493 R9 2.08388 0.00001 -0.00009 0.00013 0.00005 2.08392 R10 2.08395 -0.00001 -0.00004 0.00004 -0.00000 2.08394 R11 2.54898 0.00000 -0.00042 0.00035 -0.00007 2.54891 R12 2.06276 -0.00008 0.00025 -0.00038 -0.00012 2.06264 R13 2.95479 0.00023 -0.00110 0.00106 -0.00003 2.95475 R14 2.06144 -0.00014 0.00043 -0.00066 -0.00022 2.06121 R15 3.03556 0.00040 -0.00160 0.00190 0.00030 3.03586 R16 3.04064 0.00020 -0.00061 0.00124 0.00063 3.04127 R17 2.93875 -0.00013 0.00047 -0.00031 0.00017 2.93892 R18 2.93403 0.00017 -0.00016 0.00094 0.00078 2.93481 R19 2.08156 0.00009 -0.00084 0.00046 -0.00038 2.08118 R20 2.07278 -0.00024 0.00081 -0.00087 -0.00006 2.07272 R21 2.07064 -0.00003 -0.00025 -0.00001 -0.00026 2.07039 R22 2.07086 -0.00006 0.00020 -0.00024 -0.00004 2.07082 R23 2.90741 0.00004 -0.00012 0.00023 0.00010 2.90752 R24 2.90420 0.00022 -0.00089 0.00094 0.00006 2.90425 R25 2.07937 -0.00000 -0.00011 0.00002 -0.00009 2.07928 R26 2.07294 -0.00001 0.00002 -0.00003 -0.00001 2.07293 R27 2.07628 -0.00002 -0.00004 -0.00000 -0.00004 2.07624 R28 2.06863 -0.00005 0.00000 -0.00017 -0.00017 2.06846 R29 2.07253 -0.00000 -0.00002 0.00001 -0.00001 2.07252 R30 2.07024 -0.00020 0.00039 -0.00065 -0.00025 2.06998 R31 2.07545 -0.00002 -0.00002 -0.00006 -0.00008 2.07536 R32 2.93011 0.00031 -0.00042 0.00140 0.00098 2.93108 R33 2.96301 -0.00010 0.00017 -0.00003 0.00014 2.96314 R34 2.07847 -0.00002 0.00039 -0.00012 0.00027 2.07874 R35 2.07165 -0.00006 -0.00017 -0.00017 -0.00035 2.07131 R36 2.07595 0.00001 -0.00003 0.00003 0.00000 2.07596 R37 2.06971 -0.00002 0.00012 -0.00008 0.00004 2.06976 R38 2.90260 0.00005 -0.00034 0.00025 -0.00009 2.90251 R39 2.90528 0.00004 -0.00030 0.00030 0.00000 2.90529 R40 2.08278 -0.00001 0.00007 0.00002 0.00009 2.08287 R41 2.07312 -0.00001 -0.00003 0.00001 -0.00002 2.07310 R42 2.07252 -0.00000 -0.00003 0.00004 0.00001 2.07252 R43 2.07159 -0.00003 -0.00014 -0.00000 -0.00014 2.07145 R44 2.07308 -0.00001 -0.00002 0.00001 -0.00001 2.07307 R45 2.07134 -0.00008 0.00020 -0.00040 -0.00020 2.07114 R46 2.07003 -0.00001 -0.00005 -0.00006 -0.00011 2.06992 A1 1.94169 -0.00001 0.00002 -0.00006 -0.00003 1.94166 A2 1.94233 -0.00002 -0.00003 -0.00008 -0.00011 1.94222 A3 1.94235 -0.00002 -0.00003 -0.00008 -0.00011 1.94224 A4 1.87888 0.00001 0.00001 0.00007 0.00008 1.87896 A5 1.87888 0.00001 0.00000 0.00007 0.00007 1.87896 A6 1.87659 0.00002 0.00002 0.00010 0.00012 1.87671 A7 1.96365 0.00003 -0.00022 0.00018 -0.00005 1.96360 A8 1.91237 -0.00003 0.00003 -0.00015 -0.00012 1.91225 A9 1.91191 -0.00000 0.00008 -0.00010 -0.00002 1.91189 A10 1.90931 0.00001 0.00007 0.00004 0.00011 1.90943 A11 1.90954 -0.00003 0.00015 -0.00033 -0.00017 1.90937 A12 1.85383 0.00002 -0.00011 0.00036 0.00026 1.85408 A13 2.04235 -0.00002 -0.00000 -0.00007 -0.00007 2.04228 A14 1.91102 0.00000 0.00004 -0.00023 -0.00019 1.91083 A15 1.91087 -0.00003 0.00025 -0.00029 -0.00004 1.91083 A16 1.88347 -0.00001 -0.00034 -0.00038 -0.00073 1.88274 A17 1.88399 0.00004 0.00049 0.00029 0.00078 1.88477 A18 1.81886 0.00003 -0.00050 0.00080 0.00030 1.81916 A19 2.22828 0.00002 -0.00019 0.00026 0.00006 2.22834 A20 1.98012 0.00007 -0.00003 0.00036 0.00032 1.98044 A21 2.07479 -0.00009 0.00023 -0.00062 -0.00039 2.07440 A22 2.19266 -0.00023 0.00046 -0.00113 -0.00070 2.19195 A23 2.02220 0.00011 -0.00003 0.00037 0.00031 2.02250 A24 2.06833 0.00012 -0.00037 0.00076 0.00036 2.06869 A25 2.08064 0.00002 0.00218 -0.00018 0.00201 2.08265 A26 2.06281 -0.00016 0.00100 -0.00036 0.00064 2.06345 A27 2.13973 0.00013 -0.00319 0.00054 -0.00265 2.13708 A28 1.87541 0.00003 -0.00261 0.00075 -0.00187 1.87354 A29 2.03533 -0.00002 -0.00056 -0.00060 -0.00118 2.03415 A30 1.89465 -0.00004 0.00471 -0.00192 0.00279 1.89744 A31 1.95399 0.00004 -0.00130 0.00091 -0.00040 1.95359 A32 1.84960 -0.00002 0.00095 0.00059 0.00154 1.85115 A33 1.84549 -0.00000 -0.00065 0.00025 -0.00040 1.84508 A34 1.95042 -0.00020 0.00133 -0.00130 0.00003 1.95046 A35 1.94401 0.00019 -0.00075 0.00148 0.00073 1.94474 A36 1.94541 -0.00006 0.00024 -0.00057 -0.00033 1.94508 A37 1.87682 0.00000 -0.00015 -0.00020 -0.00035 1.87647 A38 1.86723 0.00014 -0.00153 0.00080 -0.00073 1.86650 A39 1.87590 -0.00006 0.00080 -0.00019 0.00061 1.87651 A40 1.97058 0.00017 -0.00139 0.00167 0.00028 1.97086 A41 1.93571 -0.00000 0.00019 -0.00069 -0.00050 1.93520 A42 1.88993 -0.00005 0.00051 -0.00014 0.00037 1.89030 A43 1.90756 -0.00019 0.00054 -0.00102 -0.00048 1.90708 A44 1.87296 -0.00002 0.00025 0.00011 0.00035 1.87331 A45 1.88403 0.00010 -0.00004 0.00005 0.00001 1.88404 A46 1.93221 -0.00006 0.00023 -0.00049 -0.00026 1.93196 A47 1.93569 0.00003 -0.00057 0.00055 -0.00002 1.93567 A48 1.96231 0.00002 -0.00003 0.00013 0.00010 1.96241 A49 1.87522 0.00001 0.00016 -0.00008 0.00008 1.87530 A50 1.87407 -0.00000 0.00010 -0.00022 -0.00012 1.87394 A51 1.88081 -0.00001 0.00014 0.00009 0.00023 1.88104 A52 1.94273 -0.00001 -0.00003 0.00005 0.00001 1.94274 A53 1.95563 0.00007 -0.00073 0.00028 -0.00045 1.95518 A54 1.93180 -0.00001 0.00039 0.00010 0.00049 1.93229 A55 1.87730 -0.00002 0.00027 -0.00021 0.00006 1.87737 A56 1.87643 0.00000 0.00006 0.00011 0.00017 1.87660 A57 1.87652 -0.00003 0.00007 -0.00035 -0.00029 1.87623 A58 1.91448 -0.00013 -0.00128 -0.00083 -0.00210 1.91238 A59 2.05649 0.00027 0.00168 0.00076 0.00243 2.05891 A60 1.89497 -0.00002 0.00068 0.00030 0.00098 1.89595 A61 1.91473 -0.00017 -0.00112 -0.00132 -0.00244 1.91229 A62 1.84973 0.00010 -0.00080 0.00110 0.00030 1.85003 A63 1.82054 -0.00005 0.00075 0.00017 0.00090 1.82144 A64 1.95591 0.00000 0.00086 0.00003 0.00089 1.95679 A65 1.93135 -0.00006 0.00011 -0.00074 -0.00063 1.93071 A66 1.96180 0.00004 -0.00051 0.00078 0.00027 1.96207 A67 1.87035 0.00002 -0.00041 -0.00004 -0.00044 1.86991 A68 1.86394 0.00000 0.00014 0.00015 0.00029 1.86424 A69 1.87574 0.00000 -0.00023 -0.00019 -0.00042 1.87532 A70 1.96586 0.00003 0.00139 -0.00067 0.00072 1.96658 A71 2.01702 0.00005 0.00002 0.00004 0.00005 2.01707 A72 1.83339 -0.00004 -0.00069 0.00058 -0.00011 1.83328 A73 1.91522 -0.00009 0.00050 -0.00131 -0.00081 1.91441 A74 1.86052 0.00003 -0.00118 0.00112 -0.00006 1.86046 A75 1.86013 0.00002 -0.00033 0.00055 0.00021 1.86034 A76 1.93167 -0.00006 0.00001 -0.00068 -0.00067 1.93099 A77 1.94733 0.00000 -0.00031 0.00010 -0.00021 1.94712 A78 1.94818 0.00003 0.00023 0.00045 0.00068 1.94886 A79 1.87918 0.00003 -0.00021 0.00017 -0.00003 1.87915 A80 1.87209 0.00001 0.00023 -0.00007 0.00016 1.87226 A81 1.88212 0.00000 0.00005 0.00003 0.00008 1.88220 A82 1.92064 -0.00002 -0.00024 0.00007 -0.00018 1.92046 A83 1.94862 -0.00006 0.00047 -0.00069 -0.00022 1.94840 A84 1.95997 0.00005 -0.00049 0.00061 0.00012 1.96008 A85 1.87547 0.00002 0.00022 -0.00005 0.00017 1.87564 A86 1.87258 0.00000 -0.00006 0.00020 0.00015 1.87273 A87 1.88293 0.00001 0.00012 -0.00014 -0.00002 1.88291 D1 3.14157 -0.00001 0.00017 0.00011 0.00027 -3.14134 D2 -1.01360 -0.00000 0.00013 0.00017 0.00030 -1.01330 D3 1.01359 0.00001 0.00006 0.00047 0.00053 1.01412 D4 -1.04641 -0.00001 0.00018 0.00009 0.00027 -1.04614 D5 1.08161 0.00000 0.00014 0.00016 0.00030 1.08191 D6 3.10880 0.00001 0.00007 0.00046 0.00053 3.10933 D7 1.04634 -0.00001 0.00017 0.00011 0.00028 1.04662 D8 -3.10883 0.00000 0.00013 0.00018 0.00031 -3.10852 D9 -1.08164 0.00001 0.00006 0.00048 0.00054 -1.08110 D10 3.14121 0.00001 0.00160 0.00085 0.00245 -3.13953 D11 -0.99266 -0.00001 0.00117 0.00008 0.00125 -0.99141 D12 0.99131 0.00000 0.00074 0.00075 0.00149 0.99280 D13 1.01146 0.00002 0.00166 0.00089 0.00255 1.01401 D14 -3.12241 -0.00000 0.00123 0.00012 0.00136 -3.12105 D15 -1.13843 0.00001 0.00080 0.00079 0.00159 -1.13684 D16 -1.01265 0.00001 0.00166 0.00061 0.00228 -1.01038 D17 1.13667 -0.00002 0.00123 -0.00015 0.00108 1.13775 D18 3.12064 -0.00000 0.00080 0.00051 0.00131 3.12195 D19 -0.00024 -0.00000 -0.00235 -0.00293 -0.00529 -0.00553 D20 -3.14073 -0.00001 -0.00055 -0.00318 -0.00373 3.13873 D21 -2.16363 0.00002 -0.00212 -0.00225 -0.00437 -2.16800 D22 0.97907 0.00001 -0.00032 -0.00250 -0.00282 0.97626 D23 2.16337 -0.00003 -0.00162 -0.00313 -0.00475 2.15862 D24 -0.97711 -0.00003 0.00018 -0.00337 -0.00319 -0.98030 D25 -3.13559 0.00006 0.00570 0.00292 0.00863 -3.12696 D26 0.00574 0.00003 -0.00137 0.00028 -0.00109 0.00465 D27 0.00485 0.00007 0.00381 0.00318 0.00699 0.01184 D28 -3.13701 0.00003 -0.00326 0.00054 -0.00273 -3.13973 D29 0.02725 -0.00006 -0.03660 -0.00051 -0.03711 -0.00985 D30 -3.11567 -0.00002 -0.03798 0.00215 -0.03583 3.13168 D31 -3.11407 -0.00002 -0.02936 0.00220 -0.02715 -3.14123 D32 0.02619 0.00002 -0.03073 0.00486 -0.02588 0.00031 D33 1.55659 0.00004 0.03323 0.00319 0.03641 1.59300 D34 -2.51737 0.00011 0.02875 0.00461 0.03337 -2.48400 D35 -0.43649 0.00007 0.03111 0.00307 0.03419 -0.40231 D36 -1.58361 -0.00001 0.03468 0.00041 0.03508 -1.54854 D37 0.62562 0.00007 0.03020 0.00183 0.03204 0.65765 D38 2.70649 0.00002 0.03256 0.00029 0.03285 2.73934 D39 0.96400 -0.00006 0.01487 -0.00533 0.00954 0.97354 D40 -1.24267 0.00007 0.01622 -0.00335 0.01288 -1.22980 D41 2.97792 -0.00002 0.01361 -0.00431 0.00930 2.98722 D42 -2.17897 -0.00002 0.01344 -0.00257 0.01086 -2.16810 D43 1.89754 0.00012 0.01479 -0.00060 0.01420 1.91174 D44 -0.16505 0.00002 0.01218 -0.00155 0.01063 -0.15442 D45 -0.77484 0.00001 -0.00590 -0.00387 -0.00977 -0.78461 D46 1.32485 0.00001 -0.00569 -0.00400 -0.00969 1.31516 D47 -2.86325 0.00001 -0.00502 -0.00362 -0.00864 -2.87189 D48 -3.03118 -0.00002 -0.00213 -0.00435 -0.00649 -3.03767 D49 -0.93150 -0.00003 -0.00193 -0.00447 -0.00641 -0.93790 D50 1.16359 -0.00002 -0.00125 -0.00410 -0.00536 1.15823 D51 1.24820 -0.00003 -0.00126 -0.00544 -0.00669 1.24151 D52 -2.93530 -0.00003 -0.00105 -0.00556 -0.00661 -2.94192 D53 -0.84022 -0.00002 -0.00038 -0.00519 -0.00556 -0.84578 D54 -3.08413 -0.00004 0.00407 -0.00026 0.00381 -3.08032 D55 1.05136 0.00009 0.00423 0.00038 0.00462 1.05597 D56 -1.01285 0.00000 0.00387 0.00080 0.00467 -1.00818 D57 -0.91445 0.00003 -0.00122 0.00110 -0.00012 -0.91457 D58 -3.06214 0.00016 -0.00105 0.00174 0.00068 -3.06146 D59 1.15684 0.00007 -0.00142 0.00216 0.00074 1.15757 D60 1.09188 0.00002 -0.00112 0.00240 0.00128 1.09316 D61 -1.05582 0.00015 -0.00095 0.00303 0.00208 -1.05374 D62 -3.12002 0.00006 -0.00132 0.00345 0.00213 -3.11789 D63 -3.07968 0.00002 -0.00318 0.00413 0.00095 -3.07873 D64 -0.99974 0.00001 -0.00320 0.00407 0.00087 -0.99887 D65 1.10742 0.00004 -0.00345 0.00467 0.00122 1.10864 D66 -0.91642 -0.00001 -0.00352 0.00366 0.00014 -0.91629 D67 1.16352 -0.00002 -0.00353 0.00360 0.00006 1.16358 D68 -3.01251 0.00001 -0.00378 0.00419 0.00041 -3.01210 D69 1.12237 -0.00001 -0.00315 0.00324 0.00009 1.12246 D70 -3.08087 -0.00001 -0.00317 0.00318 0.00001 -3.08086 D71 -0.97372 0.00002 -0.00341 0.00378 0.00036 -0.97335 D72 -3.11522 0.00003 -0.00326 0.00401 0.00075 -3.11446 D73 -1.01222 0.00004 -0.00344 0.00397 0.00053 -1.01169 D74 1.08220 0.00004 -0.00357 0.00377 0.00020 1.08240 D75 0.98433 -0.00005 -0.00200 0.00309 0.00109 0.98542 D76 3.08732 -0.00003 -0.00218 0.00305 0.00087 3.08819 D77 -1.10144 -0.00004 -0.00231 0.00285 0.00054 -1.10090 D78 -1.04744 0.00002 -0.00256 0.00348 0.00092 -1.04652 D79 1.05555 0.00004 -0.00274 0.00344 0.00070 1.05625 D80 -3.13321 0.00003 -0.00287 0.00324 0.00037 -3.13284 D81 0.99215 -0.00003 0.00079 0.00325 0.00404 0.99619 D82 3.07863 -0.00005 0.00092 0.00272 0.00364 3.08226 D83 -1.10728 -0.00006 0.00036 0.00248 0.00284 -1.10445 D84 -3.00627 0.00009 0.00112 0.00257 0.00370 -3.00257 D85 -0.91979 0.00007 0.00125 0.00204 0.00329 -0.91650 D86 1.17748 0.00006 0.00069 0.00180 0.00249 1.17998 D87 -1.05036 0.00001 0.00107 0.00272 0.00379 -1.04657 D88 1.03612 -0.00001 0.00120 0.00218 0.00338 1.03950 D89 3.13340 -0.00003 0.00064 0.00195 0.00258 3.13598 D90 -1.18615 -0.00005 0.00056 -0.00166 -0.00110 -1.18725 D91 1.03445 -0.00010 0.00256 -0.00410 -0.00154 1.03291 D92 3.07886 -0.00007 0.00168 -0.00301 -0.00133 3.07754 D93 2.89048 0.00007 0.00198 0.00008 0.00207 2.89255 D94 -1.17210 0.00001 0.00398 -0.00235 0.00163 -1.17047 D95 0.87231 0.00004 0.00311 -0.00126 0.00184 0.87415 D96 0.91559 0.00005 0.00301 -0.00069 0.00232 0.91792 D97 3.13620 -0.00001 0.00500 -0.00312 0.00188 3.13808 D98 -1.10258 0.00002 0.00413 -0.00204 0.00210 -1.10048 D99 -2.96636 0.00001 -0.00418 0.00073 -0.00345 -2.96981 D100 -0.87418 0.00001 -0.00464 0.00055 -0.00408 -0.87826 D101 1.23303 0.00003 -0.00464 0.00098 -0.00365 1.22938 D102 1.04325 -0.00001 -0.00576 0.00234 -0.00342 1.03983 D103 3.13543 -0.00001 -0.00622 0.00217 -0.00406 3.13138 D104 -1.04054 0.00001 -0.00621 0.00259 -0.00362 -1.04416 D105 -0.96455 0.00000 -0.00499 0.00175 -0.00324 -0.96779 D106 1.12763 -0.00000 -0.00545 0.00158 -0.00387 1.12375 D107 -3.04835 0.00002 -0.00545 0.00200 -0.00344 -3.05179 D108 3.01619 0.00001 -0.00377 0.00384 0.00007 3.01626 D109 -1.18600 -0.00002 -0.00336 0.00339 0.00003 -1.18597 D110 0.93149 -0.00001 -0.00321 0.00314 -0.00007 0.93142 D111 -1.02122 0.00002 -0.00138 0.00177 0.00039 -1.02084 D112 1.05978 -0.00001 -0.00097 0.00131 0.00035 1.06012 D113 -3.10593 -0.00001 -0.00082 0.00107 0.00024 -3.10568 D114 0.98683 0.00002 -0.00269 0.00273 0.00004 0.98687 D115 3.06783 -0.00001 -0.00228 0.00227 -0.00001 3.06782 D116 -1.09787 -0.00001 -0.00213 0.00202 -0.00011 -1.09798 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.125133 0.001800 NO RMS Displacement 0.033526 0.001200 NO Predicted change in Energy=-1.583199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243993 -0.702511 -0.224671 2 6 0 -0.427330 0.161220 -1.297366 3 6 0 -1.695885 -0.485495 -1.861563 4 6 0 -2.436583 0.277618 -2.927151 5 6 0 -2.120673 1.480047 -3.450316 6 5 0 -2.938000 2.238674 -4.546341 7 6 0 -4.269203 1.565200 -5.142326 8 6 0 -5.464466 2.055574 -4.276557 9 1 0 -5.236326 2.008518 -3.204743 10 1 0 -5.730405 3.092037 -4.511853 11 1 0 -6.356679 1.440805 -4.440435 12 6 0 -4.530256 1.768232 -6.659740 13 6 0 -5.866832 1.163823 -7.123978 14 1 0 -5.984627 1.271194 -8.209283 15 1 0 -5.913480 0.090880 -6.892121 16 1 0 -6.729308 1.645405 -6.652462 17 6 0 -3.386750 1.173323 -7.496658 18 1 0 -3.550481 1.337034 -8.568671 19 1 0 -2.417302 1.613560 -7.239293 20 1 0 -3.310570 0.089647 -7.335524 21 1 0 -4.571496 2.849052 -6.861746 22 1 0 -4.211390 0.475622 -4.992756 23 6 0 -2.404632 3.676354 -5.034879 24 6 0 -0.941771 3.545772 -5.533661 25 1 0 -0.844640 2.808679 -6.339062 26 1 0 -0.580240 4.505365 -5.927723 27 1 0 -0.255051 3.237867 -4.737909 28 6 0 -2.513166 4.879493 -4.035184 29 6 0 -3.966703 5.296656 -3.766257 30 1 0 -4.001146 6.240494 -3.208159 31 1 0 -4.523771 5.441471 -4.699812 32 1 0 -4.499279 4.546507 -3.170257 33 6 0 -1.769719 4.702883 -2.701118 34 1 0 -1.797489 5.638313 -2.128701 35 1 0 -2.230109 3.924525 -2.081912 36 1 0 -0.716119 4.439620 -2.844031 37 1 0 -2.033411 5.725899 -4.553154 38 1 0 -2.995368 3.992409 -5.907342 39 1 0 -1.219165 1.949478 -3.054529 40 1 0 -3.328566 -0.236585 -3.289559 41 1 0 -1.451934 -1.481804 -2.266465 42 1 0 -2.400425 -0.692337 -1.038790 43 1 0 -0.675561 1.144008 -0.875740 44 1 0 0.281230 0.348112 -2.114867 45 1 0 1.147984 -0.220983 0.164476 46 1 0 -0.429659 -0.879848 0.622815 47 1 0 0.534784 -1.681213 -0.625989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532117 0.000000 3 C 2.547477 1.531597 0.000000 4 C 3.930590 2.589757 1.505474 0.000000 5 C 4.556313 3.040050 2.562798 1.348827 0.000000 6 B 6.119843 4.601642 4.021439 2.592090 1.563588 7 C 7.049452 5.613810 4.646581 3.150137 2.736115 8 C 7.524049 6.151170 5.146983 3.761662 3.492114 9 H 6.801794 5.493363 4.534198 3.303276 3.169681 10 H 8.274779 6.858952 6.008338 4.613187 4.093353 11 H 8.120057 6.831792 5.664292 4.360066 4.350358 12 C 8.384995 6.940572 6.011277 4.531845 4.023623 13 C 9.403500 8.033853 6.914482 5.492297 5.256377 14 H 10.317230 8.938131 7.859568 6.440242 6.133638 15 H 9.110370 7.836075 6.589904 5.276805 5.306712 16 H 9.770165 8.402069 7.268341 5.846047 5.614320 17 C 8.341633 6.943611 6.112692 4.752421 4.250872 18 H 9.390426 8.000530 7.193499 5.847211 5.316235 19 H 7.851853 6.432400 5.817770 4.514385 3.802914 20 H 7.989159 6.691603 5.736048 4.498104 4.294637 21 H 8.936067 7.440488 6.662595 5.162476 4.417981 22 H 6.631218 5.298477 4.129876 2.730543 2.785513 23 C 7.023373 5.498626 5.281405 3.999367 2.723093 24 C 6.902124 5.446653 5.504916 4.439503 3.161860 25 H 7.134378 5.709805 5.623539 4.536704 3.426131 26 H 7.766990 6.350998 6.533529 5.506658 4.202741 27 H 6.012067 4.618741 4.920650 4.098902 2.868515 28 C 7.299363 5.840244 5.845996 4.734010 3.471650 29 C 8.140196 6.707852 6.497518 5.313765 4.251371 30 H 8.667625 7.306221 7.236468 6.171119 5.124127 31 H 8.972568 7.499234 7.154126 5.845002 4.798854 32 H 7.663373 6.270504 5.907007 4.747339 3.890935 33 C 6.277429 4.939558 5.256384 4.480934 3.327333 34 H 6.928134 5.706751 6.130474 5.457382 4.375191 35 H 5.565967 4.245938 4.447721 3.749265 2.803566 36 H 5.850160 4.558539 5.116829 4.504349 3.331581 37 H 8.077548 6.644193 6.777905 5.700017 4.387610 38 H 8.051613 6.521096 6.173217 4.795148 3.621330 39 H 4.145115 2.629161 2.753093 2.072063 1.090748 40 H 4.730095 3.541786 2.183294 1.091502 2.105154 41 H 2.766294 2.165293 1.102765 2.121700 3.259030 42 H 2.766918 2.165300 1.102776 2.123212 3.257756 43 H 2.163124 1.097844 2.160599 2.839035 2.971484 44 H 2.162876 1.097859 2.160567 2.837479 2.972178 45 H 1.095675 2.182814 3.501770 4.759820 5.161816 46 H 1.097036 2.184244 2.816199 4.239072 5.001902 47 H 1.097029 2.184256 2.816429 4.238089 5.002184 6 7 8 9 10 6 B 0.000000 7 C 1.606508 0.000000 8 C 2.547419 1.555210 0.000000 9 H 2.671172 2.210449 1.096836 0.000000 10 H 2.920094 2.205412 1.095602 1.768238 0.000000 11 H 3.512147 2.205829 1.095829 1.761937 1.767452 12 C 2.687574 1.553035 2.575825 3.534583 2.793965 13 C 4.046922 2.576910 3.010801 4.058503 3.249587 14 H 4.861594 3.526378 4.043779 5.113611 4.129296 15 H 4.355363 2.817632 3.301940 4.211013 3.834858 16 H 4.377411 2.887743 2.722680 3.774601 2.769974 17 C 3.168710 2.544636 3.932470 4.747528 4.252440 18 H 4.167401 3.508342 4.754144 5.662569 4.928477 19 H 2.813162 2.798061 4.272983 4.937659 4.538885 20 H 3.540716 2.811823 4.226277 4.945094 4.779442 21 H 2.898616 2.167040 2.847842 3.810797 2.631371 22 H 2.220171 1.101314 2.139951 2.568512 3.063381 23 C 1.609371 2.818713 3.544653 3.761591 3.416980 24 C 2.582292 3.891993 4.925014 5.121544 4.917416 25 H 2.814410 3.834846 5.115064 5.454458 5.223953 26 H 3.550371 4.782245 5.708194 5.943736 5.525069 27 H 2.869373 4.367469 5.361778 5.354904 5.481959 28 C 2.723176 3.910750 4.091815 4.043233 3.711178 29 C 3.319340 3.988589 3.606704 3.569187 2.920086 30 H 4.351503 5.066679 4.560300 4.408549 3.821353 31 H 3.577168 3.909745 3.539540 3.811579 2.647855 32 H 3.107619 3.581925 2.891407 2.643070 2.330458 33 C 3.292728 4.695953 4.810552 4.419344 4.643342 34 H 4.324731 5.637514 5.558420 5.114576 5.256498 35 H 3.068650 4.369262 4.332494 3.737535 4.341627 36 H 3.560727 5.115551 5.502963 5.145157 5.453502 37 H 3.602647 4.759969 5.031891 5.088791 4.539460 38 H 2.220631 2.845918 3.536556 4.032587 3.199764 39 H 2.294238 3.716086 4.418958 4.020402 4.876528 40 H 2.803382 2.750268 3.284849 2.947411 4.282822 41 H 4.609576 5.048942 5.714362 5.233005 6.653354 42 H 4.602470 5.042600 5.236650 4.475300 6.121473 43 H 4.448622 5.594231 5.943915 5.193477 6.524384 44 H 4.455304 5.599398 6.371920 5.864146 7.029540 45 H 6.703504 7.790925 8.284322 7.555245 8.953010 46 H 6.537364 7.345557 7.613792 6.789470 8.380847 47 H 6.541782 7.349476 7.954951 7.319140 8.782737 11 12 13 14 15 11 H 0.000000 12 C 2.892809 0.000000 13 C 2.741910 1.538591 0.000000 14 H 3.790964 2.182504 1.096946 0.000000 15 H 2.833635 2.186509 1.098699 1.770061 0.000000 16 H 2.252505 2.202491 1.094583 1.765864 1.771880 17 C 4.269956 1.536865 2.507945 2.695622 2.814518 18 H 4.992780 2.188586 2.735439 2.461415 3.153964 19 H 4.835508 2.196447 3.480635 3.712668 3.829144 20 H 4.414289 2.182193 2.780842 3.051243 2.640407 21 H 3.321564 1.100308 2.141648 2.510464 3.067467 22 H 2.416382 2.133391 2.784999 3.758105 2.579288 23 C 4.579271 3.286241 4.760670 5.355184 5.349485 24 C 5.911620 4.159918 5.697281 6.145164 6.204803 25 H 5.988191 3.843062 5.342664 5.681642 5.778014 26 H 6.706027 4.861108 6.367494 6.698714 6.990078 27 H 6.367714 4.912295 6.441046 6.981854 6.823634 28 C 5.173142 4.542785 5.881660 6.518740 6.531083 29 C 4.586294 4.597784 5.653768 6.325887 6.376603 30 H 5.486716 5.674019 6.677350 7.323891 7.419323 31 H 4.408192 4.163417 5.096927 5.642845 5.946960 32 H 3.835189 4.460523 5.380024 6.190777 5.975354 33 C 5.891229 5.648312 6.990921 7.738334 7.483705 34 H 6.614333 6.555598 7.844323 8.577723 8.390803 35 H 5.362842 5.558488 6.802180 7.660368 7.169530 36 H 6.584627 6.020265 7.455108 8.159781 7.893740 37 H 6.088134 5.131770 6.489745 6.987401 7.230431 38 H 4.467763 2.805164 4.210274 4.651840 4.970623 39 H 5.345421 4.898339 6.227237 7.052743 6.341774 40 H 3.647961 4.101400 4.806944 5.790660 4.446063 41 H 6.109363 6.272135 7.077154 7.965011 6.616301 42 H 5.636792 6.495050 7.245055 8.253359 6.871425 43 H 6.713437 6.978753 8.123433 9.054458 8.046224 44 H 7.117870 6.769270 7.972155 8.789480 7.827053 45 H 8.960285 9.097764 10.210137 11.100476 9.987847 46 H 8.133357 8.767145 9.682574 10.653197 9.353549 47 H 8.472854 8.599969 9.555040 10.427166 9.164325 16 17 18 19 20 16 H 0.000000 17 C 3.479687 0.000000 18 H 3.724499 1.096732 0.000000 19 H 4.351870 1.095388 1.768561 0.000000 20 H 3.817685 1.098235 1.770362 1.769039 0.000000 21 H 2.479661 2.148209 2.498452 2.511878 3.070620 22 H 3.234645 2.726966 3.737112 3.092019 2.539491 23 C 5.044219 3.645556 4.390111 3.019059 4.356393 24 C 6.193439 3.931894 4.571124 2.969817 4.560999 25 H 6.006724 3.236780 3.802429 2.170712 3.803535 26 H 6.820238 4.630395 5.082839 3.668453 5.379142 27 H 6.936674 4.656241 5.398866 3.683833 5.098538 28 C 5.923286 5.145935 5.846156 4.576224 5.871177 29 C 5.412375 5.590538 6.238191 5.294131 6.346899 30 H 6.357746 6.666703 7.278881 6.337754 7.439419 31 H 4.804930 5.228026 5.723790 5.053620 6.087763 32 H 5.051255 5.597664 6.351678 5.430825 6.214988 33 C 7.039802 6.170073 6.994872 5.527958 6.718176 34 H 7.792982 7.160786 7.940226 6.534597 7.758100 35 H 6.806401 6.182751 7.107498 5.654571 6.593491 36 H 7.646582 6.280757 7.101489 5.495359 6.769561 37 H 6.565742 5.587637 6.139056 4.926869 6.414051 38 H 4.472800 3.259809 3.800242 2.786966 4.167806 39 H 6.587811 5.003334 6.017963 4.365847 5.114672 40 H 5.139655 4.437445 5.513125 4.455764 4.059137 41 H 7.541027 6.176418 7.215785 5.936517 5.623109 42 H 7.464421 6.793938 7.882898 6.615412 6.410049 43 H 8.382706 7.154577 8.214841 6.614299 7.055761 44 H 8.451058 6.564963 7.570440 5.928168 6.342168 45 H 10.583278 9.011153 10.038468 8.419774 8.730704 46 H 9.949479 8.881765 9.956782 8.484135 8.519081 47 H 10.007587 8.410286 9.427906 7.956515 7.933509 21 22 23 24 25 21 H 0.000000 22 H 3.042363 0.000000 23 C 2.952486 3.675709 0.000000 24 C 3.927356 4.517610 1.551063 0.000000 25 H 3.763546 4.311693 2.210729 1.096088 0.000000 26 H 4.421074 5.504383 2.193817 1.098548 1.765743 27 H 4.826340 4.831931 2.213856 1.095268 1.759405 28 C 4.043373 4.816117 1.568029 2.548240 3.518537 29 C 3.992318 4.980617 2.583573 3.916571 4.749382 30 H 5.017557 6.038438 3.529955 4.693534 5.616354 31 H 3.375926 4.984281 2.778248 4.137596 4.811937 32 H 4.063701 4.469506 2.936244 4.386686 5.139820 33 C 5.347660 5.392875 2.627417 3.169812 4.204571 34 H 6.154414 6.378331 3.558620 4.087143 5.161578 35 H 5.430060 4.928835 2.968512 3.703761 4.613888 36 H 5.791017 5.705017 2.869402 2.843237 3.858980 37 H 4.477468 5.701074 2.137872 2.627932 3.621162 38 H 2.168486 3.831836 1.100024 2.134568 2.492635 39 H 5.151918 3.857769 2.882571 2.961620 3.415648 40 H 4.881245 2.046337 4.383023 5.003899 4.974232 41 H 7.043053 4.344971 5.931134 6.017588 5.946688 42 H 7.152748 4.503062 5.920659 6.347685 6.539913 43 H 7.342871 5.467965 5.167291 5.247434 5.713808 44 H 7.234398 5.336866 5.178563 4.838276 5.016552 45 H 9.565843 7.470286 7.405647 7.143129 7.446167 46 H 9.331568 6.904594 7.527881 7.599379 7.889560 47 H 9.245651 6.800497 7.535384 7.320303 7.396022 26 27 28 29 30 26 H 0.000000 27 H 1.768603 0.000000 28 C 2.730912 2.878861 0.000000 29 C 4.094656 4.354203 1.535942 0.000000 30 H 4.702053 5.038763 2.179537 1.097037 0.000000 31 H 4.235032 4.804092 2.190909 1.096732 1.771046 32 H 4.792095 4.709941 2.191717 1.096164 1.766116 33 C 3.444540 2.930702 1.537412 2.512732 2.756919 34 H 4.147027 3.866423 2.173172 2.739308 2.526649 35 H 4.224891 3.380337 2.192569 2.781280 3.125495 36 H 3.087384 2.289884 2.200389 3.485873 3.763926 37 H 2.343256 3.063821 1.102207 2.130980 2.438402 38 H 2.469085 3.073474 2.127066 2.688642 3.653911 39 H 3.898208 2.328783 3.349792 4.388522 5.116233 40 H 6.082704 4.859633 5.234032 5.590279 6.512415 41 H 7.071836 5.460391 6.687353 7.383831 8.186523 42 H 7.364159 5.807979 6.327430 6.764639 7.438590 43 H 6.068801 4.413324 5.226158 6.035825 6.517197 44 H 5.706379 3.939370 5.659477 6.727564 7.365745 45 H 7.901899 6.161618 7.553543 8.488523 8.924063 46 H 8.481317 6.761910 7.694671 8.362047 8.839183 47 H 8.223467 6.459805 7.997217 8.877800 9.486607 31 32 33 34 35 31 H 0.000000 32 H 1.772315 0.000000 33 C 3.482110 2.773993 0.000000 34 H 3.752596 3.094600 1.097024 0.000000 35 H 3.796763 2.592390 1.096001 1.768169 0.000000 36 H 4.352682 3.798703 1.095357 1.765764 1.771530 37 H 2.510837 3.063311 2.132166 2.437479 3.064421 38 H 2.427741 3.171814 3.505262 4.292090 3.901813 39 H 5.081475 4.185343 2.830062 3.846963 2.422561 40 H 5.971403 4.925726 5.212928 6.181118 4.469883 41 H 7.955445 6.814961 6.208081 7.129829 5.465163 42 H 7.452200 6.032730 5.680627 6.452021 4.736298 43 H 6.921014 5.609155 4.146659 4.798689 3.406280 44 H 7.464066 6.449313 4.849136 5.683968 4.370199 45 H 9.375153 8.108081 6.400710 6.947361 5.800259 46 H 9.222320 7.771391 6.634092 7.206124 5.799928 47 H 9.639380 8.402356 7.097435 7.827715 6.417838 36 37 38 39 40 36 H 0.000000 37 H 2.512145 0.000000 38 H 3.844327 2.400869 0.000000 39 H 2.549151 4.143697 3.932811 0.000000 40 H 5.374967 6.230996 4.984797 3.046913 0.000000 41 H 5.994854 7.584065 6.753161 3.528304 2.473669 42 H 5.694977 7.326609 6.782595 3.526722 2.476917 43 H 3.838864 6.029996 6.229920 2.385668 3.843305 44 H 4.273971 6.342192 6.196762 2.387158 3.840885 45 H 5.852112 8.230596 8.472722 4.547119 5.654210 46 H 6.355928 8.543920 8.541937 4.706513 4.911630 47 H 6.629410 8.768327 8.517315 4.707023 4.909891 41 42 43 44 45 41 H 0.000000 42 H 1.740712 0.000000 43 H 3.071118 2.524659 0.000000 44 H 2.524962 3.071115 1.756228 0.000000 45 H 3.776071 3.776404 2.504110 2.504104 0.000000 46 H 3.123353 2.584571 2.530243 3.083529 1.770066 47 H 2.584178 3.124697 3.083697 2.529666 1.770062 46 47 46 H 0.000000 47 H 1.769702 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.582446 -0.860337 -0.066966 2 6 0 4.101003 -0.482009 -0.164827 3 6 0 3.180409 -1.565119 0.405409 4 6 0 1.699514 -1.298393 0.357870 5 6 0 1.073760 -0.205938 -0.126185 6 5 0 -0.472135 0.028478 -0.134360 7 6 0 -1.442907 -1.104171 0.461940 8 6 0 -1.660828 -0.782280 1.967787 9 1 0 -0.720239 -0.521032 2.467878 10 1 0 -2.350053 0.058796 2.101585 11 1 0 -2.080071 -1.640829 2.504415 12 6 0 -2.786616 -1.329461 -0.283450 13 6 0 -3.687142 -2.369364 0.405693 14 1 0 -4.595362 -2.546729 -0.183346 15 1 0 -3.167395 -3.331974 0.507607 16 1 0 -4.002386 -2.052382 1.404821 17 6 0 -2.540565 -1.756818 -1.739053 18 1 0 -3.485048 -1.891306 -2.280055 19 1 0 -1.946752 -1.018742 -2.289057 20 1 0 -1.998786 -2.711350 -1.777328 21 1 0 -3.337551 -0.377132 -0.298192 22 1 0 -0.918179 -2.071919 0.430031 23 6 0 -1.029493 1.408754 -0.746131 24 6 0 -0.511984 1.579914 -2.198262 25 1 0 -0.794407 0.736700 -2.839073 26 1 0 -0.931117 2.487381 -2.653936 27 1 0 0.579135 1.662425 -2.245841 28 6 0 -0.772767 2.727895 0.061751 29 6 0 -1.555145 2.775073 1.382650 30 1 0 -1.491920 3.772929 1.834066 31 1 0 -2.616688 2.545106 1.230780 32 1 0 -1.158132 2.061348 2.113782 33 6 0 0.703349 3.070258 0.321569 34 1 0 0.783943 4.065344 0.776287 35 1 0 1.168886 2.355444 1.009708 36 1 0 1.295273 3.084334 -0.599970 37 1 0 -1.176055 3.534477 -0.572004 38 1 0 -2.125041 1.343159 -0.820447 39 1 0 1.720728 0.571805 -0.533958 40 1 0 1.098367 -2.107772 0.776087 41 1 0 3.369301 -2.519297 -0.114164 42 1 0 3.456455 -1.767962 1.453631 43 1 0 3.926751 0.462129 0.367620 44 1 0 3.838143 -0.295492 -1.214308 45 1 0 6.221700 -0.072108 -0.479946 46 1 0 5.884218 -1.021481 0.975365 47 1 0 5.794760 -1.784272 -0.618999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5303596 0.2922090 0.2323280 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1149.3952821323 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.72D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 0.005398 0.000388 0.002255 Ang= 0.67 deg. ExpMin= 1.27D-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) = -615.123891485 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0103 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 0.000015369 -0.000006700 0.000024256 2 6 0.000015672 0.000042595 0.000003999 3 6 -0.000037584 -0.000109959 0.000022291 4 6 -0.000189603 -0.000052173 -0.000058026 5 6 0.000335084 0.000134649 0.000127436 6 5 0.000077986 -0.000083461 -0.000137374 7 6 -0.000574950 0.000286093 0.000213405 8 6 0.000054784 -0.000305253 0.000011054 9 1 0.000123610 -0.000006280 -0.000155944 10 1 -0.000060809 0.000028350 0.000033997 11 1 0.000020024 0.000057625 -0.000091005 12 6 -0.000013351 0.000078962 0.000060248 13 6 0.000003109 -0.000008984 -0.000024240 14 1 0.000033171 0.000016967 0.000010889 15 1 -0.000018765 0.000026641 -0.000003695 16 1 -0.000024745 0.000004038 -0.000023015 17 6 0.000192417 -0.000100801 -0.000100963 18 1 0.000001182 0.000003582 0.000001152 19 1 -0.000018063 -0.000107700 -0.000042485 20 1 -0.000032356 0.000018569 0.000012786 21 1 -0.000005718 -0.000008828 0.000011512 22 1 0.000102565 -0.000073463 0.000117515 23 6 -0.000184496 0.000229681 0.000246709 24 6 0.000298735 -0.000124422 -0.000117948 25 1 -0.000052026 0.000016685 -0.000019472 26 1 -0.000022533 0.000025335 0.000005076 27 1 -0.000060925 0.000024520 -0.000022918 28 6 0.000048979 -0.000059668 -0.000155873 29 6 -0.000084823 0.000057459 -0.000051239 30 1 0.000009796 0.000010186 -0.000002637 31 1 -0.000016623 -0.000019140 0.000011583 32 1 0.000026583 -0.000013238 0.000011853 33 6 0.000055297 -0.000012349 0.000056377 34 1 -0.000008215 -0.000002421 -0.000005892 35 1 -0.000021147 0.000030904 -0.000041419 36 1 0.000038112 -0.000005388 0.000041062 37 1 -0.000009987 -0.000048926 0.000030393 38 1 -0.000010396 0.000023149 0.000088624 39 1 -0.000061006 -0.000039815 -0.000044523 40 1 0.000044287 0.000036694 -0.000038661 41 1 0.000010306 0.000005773 0.000004145 42 1 0.000011417 0.000040558 -0.000012559 43 1 0.000011221 -0.000002783 0.000022347 44 1 -0.000009319 -0.000013505 -0.000010343 45 1 -0.000006571 0.000001224 -0.000003785 46 1 -0.000001393 0.000001909 -0.000002502 47 1 -0.000004301 0.000003110 -0.000002191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574950 RMS 0.000097022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291325 RMS 0.000063544 Search for a local minimum. Step number 14 out of a maximum of 259 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 7 8 9 10 11 12 13 14 DE= -2.25D-05 DEPred=-1.58D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.6585D+00 3.4116D-01 Trust test= 1.42D+00 RLast= 1.14D-01 DXMaxT set to 9.86D-01 ITU= 1 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00013 0.00224 0.00237 0.00237 0.00237 Eigenvalues --- 0.00238 0.00238 0.00240 0.00246 0.00265 Eigenvalues --- 0.00342 0.00500 0.00728 0.01416 0.01553 Eigenvalues --- 0.01753 0.02022 0.03160 0.03303 0.03415 Eigenvalues --- 0.03428 0.03505 0.03865 0.04198 0.04619 Eigenvalues --- 0.04690 0.04791 0.04935 0.05032 0.05058 Eigenvalues --- 0.05138 0.05220 0.05237 0.05288 0.05319 Eigenvalues --- 0.05327 0.05342 0.05385 0.05389 0.05395 Eigenvalues --- 0.05413 0.05436 0.05453 0.05482 0.05554 Eigenvalues --- 0.05586 0.05848 0.06161 0.08263 0.10003 Eigenvalues --- 0.12166 0.13324 0.14837 0.15153 0.15800 Eigenvalues --- 0.15914 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16012 0.16023 Eigenvalues --- 0.16039 0.16075 0.16107 0.16250 0.16588 Eigenvalues --- 0.16834 0.17532 0.17692 0.18356 0.19425 Eigenvalues --- 0.19937 0.21376 0.21748 0.21921 0.22208 Eigenvalues --- 0.22512 0.23322 0.25587 0.26063 0.27121 Eigenvalues --- 0.27844 0.28306 0.28418 0.28487 0.28518 Eigenvalues --- 0.28528 0.28550 0.28737 0.29973 0.30941 Eigenvalues --- 0.32195 0.33206 0.33532 0.34498 0.34718 Eigenvalues --- 0.34735 0.34799 0.34802 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34849 0.34878 0.34959 0.35001 0.35135 Eigenvalues --- 0.35474 0.36196 0.40156 0.45766 0.66282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-9.23276190D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.85407 -1.09733 -0.42976 -0.36218 0.07834 RFO-DIIS coefs: -0.10168 0.05854 Iteration 1 RMS(Cart)= 0.09938219 RMS(Int)= 0.00195041 Iteration 2 RMS(Cart)= 0.00338282 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00001799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89528 0.00001 0.00007 -0.00007 0.00001 2.89529 R2 2.07053 -0.00001 -0.00006 0.00003 -0.00004 2.07049 R3 2.07310 -0.00000 -0.00012 0.00008 -0.00004 2.07306 R4 2.07308 -0.00000 -0.00012 0.00007 -0.00005 2.07303 R5 2.89430 0.00005 -0.00008 0.00010 0.00002 2.89432 R6 2.07462 0.00000 -0.00012 0.00009 -0.00003 2.07460 R7 2.07465 0.00000 -0.00015 0.00010 -0.00004 2.07461 R8 2.84493 0.00005 0.00046 -0.00015 0.00031 2.84524 R9 2.08392 -0.00000 0.00002 0.00008 0.00009 2.08402 R10 2.08394 -0.00003 -0.00005 0.00003 -0.00002 2.08393 R11 2.54891 0.00005 -0.00077 0.00064 -0.00012 2.54879 R12 2.06264 -0.00004 0.00001 -0.00018 -0.00018 2.06246 R13 2.95475 0.00007 -0.00094 -0.00001 -0.00095 2.95380 R14 2.06121 -0.00008 -0.00013 -0.00034 -0.00047 2.06074 R15 3.03586 0.00021 -0.00100 0.00089 -0.00011 3.03575 R16 3.04127 0.00009 0.00074 0.00065 0.00139 3.04266 R17 2.93892 -0.00029 0.00074 -0.00117 -0.00043 2.93849 R18 2.93481 0.00007 0.00143 0.00025 0.00168 2.93649 R19 2.08118 0.00009 -0.00145 0.00052 -0.00093 2.08025 R20 2.07272 -0.00013 0.00039 -0.00016 0.00022 2.07294 R21 2.07039 0.00003 -0.00081 0.00030 -0.00051 2.06988 R22 2.07082 -0.00003 0.00004 -0.00007 -0.00003 2.07079 R23 2.90752 0.00000 0.00006 -0.00018 -0.00012 2.90740 R24 2.90425 0.00025 -0.00073 0.00093 0.00020 2.90446 R25 2.07928 -0.00001 -0.00025 -0.00003 -0.00028 2.07900 R26 2.07293 -0.00001 -0.00003 0.00004 0.00000 2.07293 R27 2.07624 -0.00003 -0.00014 0.00004 -0.00010 2.07614 R28 2.06846 0.00001 -0.00044 0.00016 -0.00028 2.06818 R29 2.07252 -0.00000 -0.00007 0.00005 -0.00002 2.07250 R30 2.06998 -0.00007 -0.00023 0.00001 -0.00022 2.06977 R31 2.07536 -0.00002 -0.00020 -0.00001 -0.00021 2.07515 R32 2.93108 0.00021 0.00191 0.00037 0.00228 2.93336 R33 2.96314 -0.00012 0.00026 0.00008 0.00034 2.96349 R34 2.07874 -0.00006 0.00097 -0.00028 0.00069 2.07943 R35 2.07131 -0.00000 -0.00089 0.00009 -0.00080 2.07051 R36 2.07596 0.00001 -0.00003 0.00006 0.00003 2.07599 R37 2.06976 -0.00006 0.00007 -0.00005 0.00003 2.06978 R38 2.90251 0.00007 -0.00061 0.00038 -0.00024 2.90227 R39 2.90529 0.00007 -0.00021 0.00026 0.00005 2.90534 R40 2.08287 -0.00006 0.00025 -0.00013 0.00012 2.08299 R41 2.07310 0.00001 -0.00009 0.00008 -0.00002 2.07308 R42 2.07252 -0.00000 -0.00001 -0.00001 -0.00002 2.07251 R43 2.07145 0.00000 -0.00048 0.00021 -0.00026 2.07119 R44 2.07307 -0.00000 -0.00009 0.00010 0.00001 2.07309 R45 2.07114 -0.00004 -0.00024 -0.00023 -0.00047 2.07067 R46 2.06992 0.00003 -0.00038 0.00027 -0.00012 2.06981 A1 1.94166 -0.00001 -0.00010 -0.00002 -0.00012 1.94154 A2 1.94222 -0.00000 -0.00031 0.00017 -0.00015 1.94207 A3 1.94224 -0.00000 -0.00030 0.00014 -0.00016 1.94208 A4 1.87896 0.00000 0.00022 -0.00011 0.00012 1.87907 A5 1.87896 0.00001 0.00021 -0.00008 0.00013 1.87909 A6 1.87671 0.00000 0.00033 -0.00013 0.00020 1.87691 A7 1.96360 0.00002 -0.00033 0.00020 -0.00013 1.96347 A8 1.91225 -0.00002 -0.00021 -0.00020 -0.00041 1.91184 A9 1.91189 0.00000 0.00006 0.00005 0.00011 1.91200 A10 1.90943 0.00001 0.00029 0.00017 0.00046 1.90988 A11 1.90937 -0.00002 -0.00024 -0.00015 -0.00039 1.90897 A12 1.85408 0.00001 0.00048 -0.00009 0.00039 1.85447 A13 2.04228 -0.00002 -0.00053 0.00032 -0.00021 2.04207 A14 1.91083 -0.00000 -0.00031 0.00007 -0.00024 1.91059 A15 1.91083 -0.00000 0.00021 -0.00021 -0.00000 1.91083 A16 1.88274 0.00002 -0.00185 0.00045 -0.00140 1.88135 A17 1.88477 -0.00000 0.00231 -0.00082 0.00150 1.88626 A18 1.81916 0.00001 0.00025 0.00017 0.00042 1.81958 A19 2.22834 0.00003 -0.00027 0.00057 0.00029 2.22864 A20 1.98044 0.00003 0.00100 -0.00033 0.00067 1.98111 A21 2.07440 -0.00006 -0.00072 -0.00024 -0.00097 2.07342 A22 2.19195 -0.00029 -0.00142 -0.00145 -0.00301 2.18894 A23 2.02250 0.00015 0.00072 0.00062 0.00119 2.02369 A24 2.06869 0.00014 0.00067 0.00084 0.00137 2.07006 A25 2.08265 -0.00003 0.00608 -0.00071 0.00537 2.08802 A26 2.06345 0.00001 0.00240 0.00055 0.00295 2.06641 A27 2.13708 0.00003 -0.00850 0.00016 -0.00833 2.12875 A28 1.87354 0.00014 -0.00588 0.00222 -0.00369 1.86985 A29 2.03415 -0.00024 -0.00347 -0.00194 -0.00544 2.02872 A30 1.89744 0.00000 0.00948 -0.00189 0.00761 1.90505 A31 1.95359 0.00017 -0.00175 0.00247 0.00068 1.95427 A32 1.85115 -0.00012 0.00406 -0.00084 0.00323 1.85438 A33 1.84508 0.00004 -0.00099 -0.00019 -0.00117 1.84391 A34 1.95046 -0.00021 0.00075 -0.00105 -0.00030 1.95016 A35 1.94474 0.00013 0.00122 0.00080 0.00201 1.94675 A36 1.94508 -0.00003 -0.00047 -0.00021 -0.00069 1.94439 A37 1.87647 0.00003 -0.00085 -0.00010 -0.00095 1.87552 A38 1.86650 0.00014 -0.00267 0.00083 -0.00184 1.86466 A39 1.87651 -0.00005 0.00191 -0.00023 0.00168 1.87819 A40 1.97086 0.00013 -0.00031 0.00125 0.00094 1.97179 A41 1.93520 -0.00003 -0.00113 -0.00072 -0.00185 1.93336 A42 1.89030 -0.00004 0.00147 -0.00026 0.00120 1.89151 A43 1.90708 -0.00012 -0.00074 -0.00008 -0.00082 1.90627 A44 1.87331 -0.00003 0.00095 -0.00029 0.00066 1.87397 A45 1.88404 0.00009 -0.00014 0.00007 -0.00007 1.88397 A46 1.93196 -0.00007 -0.00050 -0.00038 -0.00088 1.93108 A47 1.93567 0.00003 -0.00053 0.00069 0.00016 1.93583 A48 1.96241 0.00004 0.00023 0.00000 0.00023 1.96264 A49 1.87530 0.00001 0.00032 -0.00012 0.00021 1.87550 A50 1.87394 0.00000 -0.00022 -0.00002 -0.00023 1.87371 A51 1.88104 -0.00002 0.00074 -0.00020 0.00054 1.88158 A52 1.94274 -0.00001 -0.00007 0.00028 0.00021 1.94295 A53 1.95518 0.00013 -0.00181 0.00104 -0.00077 1.95440 A54 1.93229 -0.00008 0.00150 -0.00078 0.00073 1.93302 A55 1.87737 -0.00004 0.00043 -0.00006 0.00038 1.87774 A56 1.87660 0.00002 0.00038 0.00011 0.00049 1.87709 A57 1.87623 -0.00004 -0.00039 -0.00064 -0.00103 1.87520 A58 1.91238 -0.00007 -0.00532 0.00070 -0.00460 1.90778 A59 2.05891 0.00008 0.00691 0.00020 0.00708 2.06599 A60 1.89595 0.00000 0.00246 -0.00105 0.00137 1.89732 A61 1.91229 0.00005 -0.00559 0.00091 -0.00466 1.90764 A62 1.85003 -0.00000 -0.00070 -0.00005 -0.00075 1.84929 A63 1.82144 -0.00006 0.00215 -0.00086 0.00125 1.82270 A64 1.95679 -0.00005 0.00259 -0.00066 0.00193 1.95872 A65 1.93071 -0.00004 -0.00131 -0.00028 -0.00159 1.92912 A66 1.96207 -0.00002 0.00038 -0.00013 0.00025 1.96232 A67 1.86991 0.00003 -0.00134 0.00023 -0.00111 1.86880 A68 1.86424 0.00005 0.00065 0.00059 0.00124 1.86547 A69 1.87532 0.00003 -0.00112 0.00032 -0.00080 1.87452 A70 1.96658 -0.00003 0.00266 -0.00056 0.00210 1.96868 A71 2.01707 0.00006 0.00021 0.00078 0.00099 2.01806 A72 1.83328 -0.00002 -0.00082 0.00013 -0.00069 1.83259 A73 1.91441 -0.00002 -0.00140 -0.00027 -0.00167 1.91275 A74 1.86046 0.00002 -0.00139 0.00053 -0.00086 1.85960 A75 1.86034 -0.00001 0.00049 -0.00060 -0.00011 1.86023 A76 1.93099 -0.00001 -0.00150 0.00009 -0.00141 1.92958 A77 1.94712 0.00004 -0.00079 0.00037 -0.00042 1.94671 A78 1.94886 -0.00005 0.00165 -0.00026 0.00138 1.95024 A79 1.87915 -0.00000 -0.00017 0.00006 -0.00011 1.87904 A80 1.87226 0.00002 0.00052 0.00005 0.00057 1.87283 A81 1.88220 0.00000 0.00032 -0.00031 0.00001 1.88221 A82 1.92046 -0.00002 -0.00074 0.00019 -0.00055 1.91991 A83 1.94840 -0.00007 -0.00006 -0.00051 -0.00057 1.94783 A84 1.96008 0.00009 -0.00001 0.00058 0.00057 1.96066 A85 1.87564 0.00002 0.00046 -0.00016 0.00030 1.87593 A86 1.87273 -0.00002 0.00026 -0.00012 0.00013 1.87287 A87 1.88291 0.00000 0.00014 -0.00000 0.00014 1.88305 D1 -3.14134 -0.00001 0.00085 -0.00023 0.00062 -3.14073 D2 -1.01330 0.00000 0.00084 -0.00002 0.00083 -1.01247 D3 1.01412 0.00000 0.00134 -0.00021 0.00113 1.01525 D4 -1.04614 -0.00001 0.00085 -0.00027 0.00058 -1.04555 D5 1.08191 0.00000 0.00085 -0.00005 0.00079 1.08270 D6 3.10933 0.00000 0.00134 -0.00025 0.00109 3.11042 D7 1.04662 -0.00001 0.00086 -0.00022 0.00064 1.04725 D8 -3.10852 0.00000 0.00085 -0.00000 0.00085 -3.10768 D9 -1.08110 0.00000 0.00135 -0.00020 0.00115 -1.07996 D10 -3.13953 -0.00001 0.00641 -0.00039 0.00602 -3.13351 D11 -0.99141 -0.00000 0.00326 0.00052 0.00378 -0.98763 D12 0.99280 0.00001 0.00350 0.00065 0.00415 0.99695 D13 1.01401 -0.00000 0.00669 -0.00040 0.00630 1.02031 D14 -3.12105 0.00000 0.00354 0.00052 0.00406 -3.11699 D15 -1.13684 0.00002 0.00379 0.00064 0.00443 -1.13242 D16 -1.01038 -0.00001 0.00609 -0.00030 0.00579 -1.00458 D17 1.13775 -0.00000 0.00294 0.00062 0.00355 1.14130 D18 3.12195 0.00001 0.00318 0.00074 0.00392 3.12588 D19 -0.00553 0.00000 -0.01387 0.00131 -0.01256 -0.01809 D20 3.13873 0.00000 -0.00891 -0.00015 -0.00906 3.12967 D21 -2.16800 0.00000 -0.01154 0.00060 -0.01094 -2.17894 D22 0.97626 0.00000 -0.00658 -0.00086 -0.00743 0.96882 D23 2.15862 -0.00002 -0.01205 0.00059 -0.01146 2.14716 D24 -0.98030 -0.00002 -0.00709 -0.00087 -0.00796 -0.98826 D25 -3.12696 0.00003 0.02341 -0.00122 0.02218 -3.10478 D26 0.00465 0.00002 -0.00333 0.00105 -0.00228 0.00237 D27 0.01184 0.00003 0.01821 0.00031 0.01852 0.03036 D28 -3.13973 0.00002 -0.00853 0.00258 -0.00594 3.13751 D29 -0.00985 -0.00001 -0.10714 0.00612 -0.10100 -0.11085 D30 3.13168 -0.00001 -0.10856 0.00381 -0.10477 3.02692 D31 -3.14123 0.00001 -0.07975 0.00379 -0.07594 3.06602 D32 0.00031 0.00001 -0.08117 0.00148 -0.07971 -0.07940 D33 1.59300 -0.00003 0.10204 0.00002 0.10205 1.69505 D34 -2.48400 0.00014 0.09198 0.00378 0.09579 -2.38821 D35 -0.40231 0.00004 0.09561 0.00079 0.09641 -0.30590 D36 -1.54854 -0.00003 0.10355 0.00244 0.10596 -1.44258 D37 0.65765 0.00014 0.09348 0.00620 0.09970 0.75735 D38 2.73934 0.00004 0.09711 0.00321 0.10031 2.83965 D39 0.97354 0.00009 0.03855 0.00148 0.04002 1.01356 D40 -1.22980 0.00002 0.04553 -0.00061 0.04493 -1.18487 D41 2.98722 0.00005 0.03620 0.00121 0.03740 3.02462 D42 -2.16810 0.00009 0.03707 -0.00091 0.03616 -2.13195 D43 1.91174 0.00002 0.04405 -0.00300 0.04107 1.95281 D44 -0.15442 0.00005 0.03472 -0.00118 0.03354 -0.12089 D45 -0.78461 -0.00003 -0.02690 -0.00042 -0.02731 -0.81192 D46 1.31516 -0.00005 -0.02663 -0.00071 -0.02734 1.28781 D47 -2.87189 -0.00004 -0.02369 -0.00061 -0.02430 -2.89620 D48 -3.03767 0.00005 -0.01651 -0.00141 -0.01792 -3.05558 D49 -0.93790 0.00003 -0.01624 -0.00171 -0.01794 -0.95585 D50 1.15823 0.00004 -0.01330 -0.00160 -0.01490 1.14333 D51 1.24151 -0.00002 -0.01679 -0.00194 -0.01873 1.22277 D52 -2.94192 -0.00004 -0.01652 -0.00224 -0.01876 -2.96068 D53 -0.84578 -0.00003 -0.01358 -0.00214 -0.01572 -0.86150 D54 -3.08032 -0.00006 0.01288 -0.00119 0.01169 -3.06863 D55 1.05597 0.00002 0.01492 -0.00145 0.01346 1.06944 D56 -1.00818 -0.00004 0.01485 -0.00096 0.01389 -0.99429 D57 -0.91457 0.00009 0.00026 0.00247 0.00272 -0.91184 D58 -3.06146 0.00017 0.00230 0.00220 0.00450 -3.05696 D59 1.15757 0.00011 0.00223 0.00269 0.00492 1.16250 D60 1.09316 0.00006 0.00364 0.00259 0.00623 1.09938 D61 -1.05374 0.00014 0.00568 0.00232 0.00800 -1.04573 D62 -3.11789 0.00007 0.00561 0.00282 0.00842 -3.10946 D63 -3.07873 0.00002 0.00128 0.00290 0.00418 -3.07455 D64 -0.99887 0.00001 0.00101 0.00295 0.00397 -0.99490 D65 1.10864 0.00003 0.00174 0.00319 0.00493 1.11357 D66 -0.91629 -0.00002 -0.00095 0.00279 0.00184 -0.91445 D67 1.16358 -0.00002 -0.00121 0.00285 0.00163 1.16521 D68 -3.01210 -0.00000 -0.00049 0.00308 0.00259 -3.00950 D69 1.12246 0.00001 -0.00098 0.00268 0.00169 1.12415 D70 -3.08086 0.00000 -0.00125 0.00273 0.00148 -3.07938 D71 -0.97335 0.00002 -0.00052 0.00296 0.00245 -0.97091 D72 -3.11446 0.00001 -0.00232 0.00645 0.00413 -3.11033 D73 -1.01169 0.00005 -0.00307 0.00729 0.00422 -1.00747 D74 1.08240 0.00005 -0.00375 0.00664 0.00289 1.08530 D75 0.98542 -0.00005 -0.00061 0.00541 0.00480 0.99022 D76 3.08819 -0.00001 -0.00136 0.00625 0.00489 3.09308 D77 -1.10090 -0.00002 -0.00204 0.00561 0.00356 -1.09734 D78 -1.04652 0.00000 -0.00127 0.00576 0.00449 -1.04203 D79 1.05625 0.00004 -0.00202 0.00660 0.00458 1.06083 D80 -3.13284 0.00003 -0.00270 0.00595 0.00325 -3.12959 D81 0.99619 -0.00002 0.01024 0.00069 0.01092 1.00711 D82 3.08226 -0.00004 0.00936 0.00036 0.00971 3.09197 D83 -1.10445 -0.00004 0.00727 0.00049 0.00775 -1.09670 D84 -3.00257 0.00006 0.01082 0.00221 0.01305 -2.98952 D85 -0.91650 0.00004 0.00995 0.00188 0.01184 -0.90466 D86 1.17998 0.00004 0.00786 0.00201 0.00988 1.18986 D87 -1.04657 0.00001 0.01041 0.00160 0.01202 -1.03455 D88 1.03950 -0.00000 0.00954 0.00127 0.01081 1.05031 D89 3.13598 -0.00000 0.00745 0.00140 0.00885 -3.13835 D90 -1.18725 -0.00001 -0.00410 0.00050 -0.00361 -1.19087 D91 1.03291 -0.00001 -0.00345 0.00030 -0.00317 1.02974 D92 3.07754 -0.00000 -0.00328 0.00007 -0.00323 3.07431 D93 2.89255 -0.00001 0.00275 -0.00149 0.00127 2.89382 D94 -1.17047 -0.00002 0.00340 -0.00169 0.00172 -1.16876 D95 0.87415 -0.00001 0.00357 -0.00192 0.00166 0.87581 D96 0.91792 -0.00001 0.00489 -0.00139 0.00351 0.92143 D97 3.13808 -0.00001 0.00554 -0.00159 0.00396 -3.14115 D98 -1.10048 0.00000 0.00571 -0.00182 0.00390 -1.09658 D99 -2.96981 0.00002 -0.01040 0.00223 -0.00817 -2.97798 D100 -0.87826 0.00004 -0.01214 0.00261 -0.00953 -0.88779 D101 1.22938 0.00003 -0.01114 0.00228 -0.00885 1.22053 D102 1.03983 -0.00002 -0.01169 0.00186 -0.00982 1.03001 D103 3.13138 0.00000 -0.01343 0.00224 -0.01119 3.12019 D104 -1.04416 -0.00000 -0.01243 0.00192 -0.01051 -1.05468 D105 -0.96779 -0.00001 -0.01083 0.00241 -0.00842 -0.97621 D106 1.12375 0.00001 -0.01257 0.00279 -0.00978 1.11397 D107 -3.05179 0.00001 -0.01157 0.00247 -0.00910 -3.06089 D108 3.01626 0.00002 -0.00268 -0.00080 -0.00348 3.01278 D109 -1.18597 -0.00001 -0.00263 -0.00120 -0.00383 -1.18980 D110 0.93142 0.00000 -0.00250 -0.00115 -0.00365 0.92777 D111 -1.02084 0.00001 -0.00005 -0.00117 -0.00122 -1.02206 D112 1.06012 -0.00002 -0.00000 -0.00157 -0.00157 1.05855 D113 -3.10568 -0.00001 0.00013 -0.00152 -0.00139 -3.10707 D114 0.98687 0.00001 -0.00211 -0.00100 -0.00311 0.98376 D115 3.06782 -0.00002 -0.00206 -0.00140 -0.00346 3.06436 D116 -1.09798 -0.00000 -0.00193 -0.00135 -0.00328 -1.10126 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.367211 0.001800 NO RMS Displacement 0.099834 0.001200 NO Predicted change in Energy=-4.232807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266303 -0.705196 -0.274214 2 6 0 -0.406563 0.155283 -1.348561 3 6 0 -1.730516 -0.442504 -1.833977 4 6 0 -2.473508 0.317536 -2.900393 5 6 0 -2.122949 1.485640 -3.476412 6 5 0 -2.960571 2.253779 -4.549530 7 6 0 -4.284742 1.577134 -5.157320 8 6 0 -5.495516 2.148483 -4.366398 9 1 0 -5.317149 2.133902 -3.284141 10 1 0 -5.708578 3.184674 -4.650419 11 1 0 -6.403487 1.561963 -4.546374 12 6 0 -4.479848 1.707773 -6.693402 13 6 0 -5.817648 1.124672 -7.180591 14 1 0 -5.886036 1.174975 -8.274248 15 1 0 -5.913350 0.068781 -6.892573 16 1 0 -6.680360 1.661878 -6.774486 17 6 0 -3.326667 1.028515 -7.449092 18 1 0 -3.438880 1.142714 -8.534065 19 1 0 -2.352704 1.445541 -7.171409 20 1 0 -3.298487 -0.047269 -7.230536 21 1 0 -4.472966 2.776546 -6.954222 22 1 0 -4.264886 0.495923 -4.951420 23 6 0 -2.462465 3.714661 -5.007959 24 6 0 -1.019500 3.611710 -5.570803 25 1 0 -0.951398 2.912095 -6.411268 26 1 0 -0.677982 4.589639 -5.936681 27 1 0 -0.299942 3.274441 -4.817060 28 6 0 -2.530529 4.885794 -3.967241 29 6 0 -3.970848 5.288863 -3.618320 30 1 0 -3.979527 6.210310 -3.023063 31 1 0 -4.568042 5.469746 -4.520231 32 1 0 -4.477502 4.515599 -3.029561 33 6 0 -1.726876 4.673549 -2.673868 34 1 0 -1.730549 5.592504 -2.074716 35 1 0 -2.157841 3.876834 -2.057277 36 1 0 -0.680401 4.417465 -2.871298 37 1 0 -2.078221 5.750123 -4.480416 38 1 0 -3.090186 4.054956 -5.845227 39 1 0 -1.189354 1.928369 -3.127738 40 1 0 -3.401757 -0.164603 -3.211952 41 1 0 -1.556757 -1.465246 -2.208149 42 1 0 -2.409077 -0.579085 -0.975493 43 1 0 -0.584505 1.163799 -0.953011 44 1 0 0.273421 0.275516 -2.202031 45 1 0 1.209931 -0.258728 0.058494 46 1 0 -0.377671 -0.817476 0.606770 47 1 0 0.488710 -1.710989 -0.651483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532121 0.000000 3 C 2.547382 1.531610 0.000000 4 C 3.930567 2.589743 1.505636 0.000000 5 C 4.556572 3.040325 2.563071 1.348761 0.000000 6 B 6.119360 4.601396 4.019602 2.589579 1.563084 7 C 7.054485 5.618592 4.652700 3.156086 2.739922 8 C 7.621549 6.243207 5.225093 3.825451 3.550444 9 H 6.949466 5.636955 4.648094 3.395989 3.264985 10 H 8.365492 6.941962 6.075668 4.663555 4.137843 11 H 8.238778 6.940307 5.762954 4.438760 4.412897 12 C 8.339925 6.897043 5.983020 4.510552 3.994164 13 C 9.384078 8.014495 6.909919 5.491343 5.244239 14 H 10.265810 8.889855 7.833369 6.423307 6.105454 15 H 9.087895 7.814618 6.583837 5.275595 5.295734 16 H 9.803708 8.430363 7.303287 5.874816 5.628352 17 C 8.209388 6.819532 6.020059 4.682311 4.176133 18 H 9.239495 7.861388 7.093842 5.775043 5.237282 19 H 7.684801 6.273579 5.695614 4.419114 3.702351 20 H 7.844170 6.557581 5.633613 4.423100 4.221983 21 H 8.899759 7.404734 6.640800 5.145687 4.391376 22 H 6.621980 5.289923 4.125788 2.729024 2.782640 23 C 7.027777 5.503372 5.281281 3.997802 2.725701 24 C 6.952900 5.490893 5.559323 4.482947 3.181863 25 H 7.227103 5.790325 5.728173 4.623290 3.467087 26 H 7.809641 6.386551 6.577422 5.540201 4.216120 27 H 6.065937 4.665940 4.976044 4.140204 2.884528 28 C 7.260846 5.809169 5.794963 4.691524 3.459492 29 C 8.066302 6.649028 6.407147 5.241330 4.230766 30 H 8.567815 7.227266 7.122633 6.083414 5.096559 31 H 8.917929 7.457943 7.086763 5.792773 4.789691 32 H 7.573132 6.197634 5.792939 4.653645 3.863192 33 C 6.217877 4.890235 5.184537 4.425339 3.311151 34 H 6.847646 5.643015 6.039808 5.390642 4.357186 35 H 5.481859 4.173631 4.346164 3.671388 2.780822 36 H 5.820889 4.534304 5.079181 4.474986 3.323057 37 H 8.053575 6.626099 6.743379 5.671484 4.381306 38 H 8.059854 6.529111 6.177862 4.797984 3.626048 39 H 4.146950 2.630982 2.754580 2.072564 1.090496 40 H 4.730455 3.541996 2.183824 1.091409 2.104421 41 H 2.764295 2.165168 1.102814 2.120836 3.261409 42 H 2.768638 2.165304 1.102766 2.124457 3.255695 43 H 2.162818 1.097829 2.160938 2.841969 2.972868 44 H 2.162943 1.097836 2.160273 2.834624 2.971705 45 H 1.095656 2.182719 3.501635 4.759707 5.162021 46 H 1.097015 2.184128 2.815677 4.240398 5.002270 47 H 1.097003 2.184125 2.816436 4.236419 5.001941 6 7 8 9 10 6 B 0.000000 7 C 1.606451 0.000000 8 C 2.543731 1.554982 0.000000 9 H 2.677506 2.210126 1.096954 0.000000 10 H 2.903151 2.206454 1.095333 1.767499 0.000000 11 H 3.511736 2.205123 1.095814 1.760817 1.768309 12 C 2.683750 1.553924 2.576966 3.536343 2.804424 13 C 4.044781 2.578400 3.011916 4.056029 3.264548 14 H 4.857539 3.527196 4.046172 5.113154 4.147592 15 H 4.356945 2.817552 3.298683 4.200115 3.844214 16 H 4.374655 2.891607 2.727549 3.776726 2.788356 17 C 3.169031 2.543838 3.932078 4.746653 4.260879 18 H 4.164104 3.508077 4.755078 5.663219 4.940024 19 H 2.810161 2.794037 4.270771 4.936865 4.543332 20 H 3.549197 2.812403 4.225110 4.940298 4.786544 21 H 2.888454 2.168611 2.852526 3.820358 2.645905 22 H 2.225491 1.100821 2.141882 2.563212 3.066632 23 C 1.610107 2.812832 3.473314 3.690470 3.308469 24 C 2.579678 3.869402 4.860694 5.087487 4.797595 25 H 2.817132 3.803379 5.041191 5.426260 5.079926 26 H 3.548330 4.763539 5.624381 5.881197 5.379153 27 H 2.862215 4.344567 5.335248 5.368709 5.411947 28 C 2.729744 3.929476 4.055040 3.975523 3.668860 29 C 3.331598 4.030383 3.570185 3.446445 2.917626 30 H 4.361480 5.110237 4.538855 4.298196 3.846085 31 H 3.595451 3.954563 3.451762 3.635510 2.557210 32 H 3.118849 3.633055 2.902882 2.538168 2.431890 33 C 3.300818 4.722076 4.841825 4.439853 4.688011 34 H 4.334138 5.670057 5.593574 5.127215 5.315694 35 H 3.080586 4.407107 4.411271 3.811067 4.450978 36 H 3.563311 5.126856 5.528919 5.185030 5.474268 37 H 3.606625 4.768729 4.966157 4.999878 4.448586 38 H 2.222582 2.835451 3.406932 3.899868 3.006814 39 H 2.294471 3.718064 4.486175 4.135867 4.931556 40 H 2.798630 2.756405 3.326701 2.992836 4.313730 41 H 4.613448 5.039404 5.764625 5.315277 6.695077 42 H 4.593800 5.065084 5.335164 4.598590 6.209482 43 H 4.446200 5.615943 6.061258 5.364064 6.634070 44 H 4.459034 5.586125 6.439963 5.989911 7.088167 45 H 6.703705 7.795289 8.386737 7.713667 9.049676 46 H 6.533866 7.363701 7.727979 6.946097 8.489629 47 H 6.543065 7.341673 8.031630 7.444600 8.852422 11 12 13 14 15 11 H 0.000000 12 C 2.886413 0.000000 13 C 2.733776 1.538528 0.000000 14 H 3.783459 2.181814 1.096947 0.000000 15 H 2.823913 2.186526 1.098645 1.770152 0.000000 16 H 2.247471 2.202483 1.094433 1.765591 1.772063 17 C 4.263469 1.536973 2.507255 2.693084 2.814558 18 H 4.986617 2.188823 2.736924 2.461121 3.157663 19 H 4.828376 2.195905 3.479782 3.711320 3.827718 20 H 4.408558 2.182728 2.778870 3.046084 2.639166 21 H 3.316603 1.100159 2.141985 2.510829 3.067654 22 H 2.423659 2.132907 2.788476 3.759045 2.582239 23 C 4.514291 3.307288 4.762943 5.370240 5.362166 24 C 5.851345 4.105997 5.639060 6.076962 6.184594 25 H 5.918274 3.738978 5.240910 5.553281 5.739083 26 H 6.624287 4.830317 6.322141 6.651915 6.982906 27 H 6.345007 4.842182 6.375960 6.896691 6.789284 28 C 5.136444 4.618617 5.939429 6.601509 6.573026 29 C 4.546295 4.747570 5.782814 6.501514 6.460907 30 H 5.459229 5.830484 6.821102 7.520925 7.512068 31 H 4.317442 4.345445 5.245827 5.854469 6.050479 32 H 3.838503 4.616018 5.524982 6.375772 6.062897 33 C 5.921059 5.703625 7.045530 7.804030 7.518506 34 H 6.647609 6.631896 7.920598 8.672764 8.439141 35 H 5.438726 5.620516 6.871458 7.736292 7.210077 36 H 6.611618 6.032140 7.470195 8.173387 7.903511 37 H 6.021043 5.196702 6.532156 7.058654 7.266662 38 H 4.345112 2.856541 4.220048 4.691610 4.995677 39 H 5.416085 4.856952 6.204245 7.008066 6.320459 40 H 3.711078 4.097386 4.821707 5.795943 4.462011 41 H 6.174309 6.223344 7.041878 7.906388 6.578524 42 H 5.769800 6.497099 7.281785 8.272713 6.907351 43 H 6.850646 6.958570 8.134499 9.039185 8.054444 44 H 7.192496 6.694576 7.912538 8.695962 7.766599 45 H 9.082062 9.045928 10.183566 11.038244 9.958199 46 H 8.278109 8.746271 9.695787 10.638817 9.363191 47 H 8.566491 8.536937 9.510015 10.347595 9.116204 16 17 18 19 20 16 H 0.000000 17 C 3.479008 0.000000 18 H 3.724626 1.096722 0.000000 19 H 4.351202 1.095273 1.768703 0.000000 20 H 3.816573 1.098122 1.770581 1.768186 0.000000 21 H 2.479390 2.148141 2.496927 2.512819 3.070779 22 H 3.243075 2.720712 3.733091 3.080027 2.534433 23 C 5.012501 3.731133 4.472328 3.137112 4.448696 24 C 6.107048 3.940037 4.553049 3.005272 4.619158 25 H 5.875030 3.204194 3.718137 2.166162 3.864953 26 H 6.730693 4.688766 5.123499 3.770225 5.481060 27 H 6.865975 4.597047 5.311621 3.619623 5.084279 28 C 5.957798 5.256970 5.974247 4.704643 5.964392 29 C 5.518864 5.765445 6.452758 5.478500 6.478772 30 H 6.485052 6.845945 7.506261 6.523676 7.571257 31 H 4.903408 5.462945 6.009082 5.303838 6.276542 32 H 5.198151 5.745993 6.538704 5.576283 6.313322 33 C 7.100861 6.216782 7.052635 5.571318 6.746800 34 H 7.876439 7.229213 8.027591 6.600051 7.800510 35 H 6.900092 6.208925 7.145995 5.665996 6.592592 36 H 7.669919 6.280439 7.099305 5.488160 6.766918 37 H 6.569337 5.715352 6.285832 5.083918 6.531613 38 H 4.413580 3.433315 3.979018 3.018557 4.334827 39 H 6.597040 4.904279 5.908129 4.235303 5.018420 40 H 5.174642 4.402559 5.480451 4.401179 4.021623 41 H 7.541992 6.067859 7.096552 5.808628 5.501695 42 H 7.542817 6.733040 7.820300 6.518563 6.340302 43 H 8.443761 7.052434 8.100634 6.471042 6.945481 44 H 8.437086 6.407752 7.391066 5.741098 6.176453 45 H 10.612965 8.865752 9.869526 8.238228 8.573243 46 H 10.017686 8.775031 9.837083 8.337990 8.399270 47 H 10.013140 8.262534 9.257682 7.781179 7.771406 21 22 23 24 25 21 H 0.000000 22 H 3.042327 0.000000 23 C 2.951290 3.689471 0.000000 24 C 3.812844 4.541398 1.552270 0.000000 25 H 3.565756 4.352959 2.212852 1.095664 0.000000 26 H 4.327193 5.531287 2.193739 1.098566 1.764693 27 H 4.714817 4.843449 2.215117 1.095282 1.759883 28 C 4.140537 4.821574 1.568209 2.545174 3.516022 29 C 4.206199 4.983562 2.585426 3.916055 4.750438 30 H 5.242922 6.037732 3.531225 4.690998 5.614955 31 H 3.631347 5.001674 2.784179 4.141032 4.816400 32 H 4.292702 4.460555 2.935291 4.385511 5.142041 33 C 5.427805 5.392708 2.628410 3.165457 4.203838 34 H 6.265785 6.377573 3.558920 4.080657 5.157262 35 H 5.527252 4.924050 2.970795 3.702834 4.619899 36 H 5.809169 5.705606 2.869671 2.837527 3.856290 37 H 4.549361 5.710514 2.137534 2.623480 3.612800 38 H 2.185471 3.852990 1.100387 2.135303 2.490171 39 H 5.113072 3.851833 2.889098 2.971710 3.435974 40 H 4.878774 2.051106 4.376825 5.049739 5.070104 41 H 7.001592 4.325007 5.957406 6.113229 6.098671 42 H 7.159965 4.517484 5.890661 6.372642 6.622750 43 H 7.330459 5.475267 5.145507 5.244568 5.743146 44 H 7.167054 5.310739 5.214022 4.914312 5.115605 45 H 9.522940 7.459380 7.412372 7.186072 7.522186 46 H 9.319712 6.908613 7.510780 7.628371 7.968169 47 H 9.191340 6.779130 7.558174 7.403076 7.524756 26 27 28 29 30 26 H 0.000000 27 H 1.768110 0.000000 28 C 2.719988 2.879960 0.000000 29 C 4.087380 4.355505 1.535815 0.000000 30 H 4.692115 5.037568 2.178396 1.097027 0.000000 31 H 4.232432 4.808757 2.190492 1.096724 1.770959 32 H 4.784682 4.710375 2.192485 1.096026 1.766370 33 C 3.428290 2.930345 1.537439 2.511177 2.749182 34 H 4.126550 3.865295 2.172800 2.737490 2.517727 35 H 4.212820 3.380986 2.191999 2.778071 3.113903 36 H 3.070216 2.288503 2.200772 3.484884 3.757866 37 H 2.329828 3.066693 1.102269 2.130260 2.439388 38 H 2.472443 3.074377 2.128460 2.693920 3.660749 39 H 3.903079 2.335974 3.354084 4.389795 5.111853 40 H 6.119307 4.901495 5.180348 5.498117 6.403827 41 H 7.164903 5.554335 6.661707 7.309884 8.089997 42 H 7.370603 5.835730 6.231388 6.622422 7.263245 43 H 6.048313 4.412104 5.169704 5.965513 6.424839 44 H 5.784846 4.020034 5.677390 6.719623 7.347342 45 H 7.938073 6.207578 7.527528 8.434168 8.847311 46 H 8.493753 6.794686 7.621263 8.249223 8.691307 47 H 8.306167 6.544350 7.976691 8.814063 9.398750 31 32 33 34 35 31 H 0.000000 32 H 1.772199 0.000000 33 C 3.480691 2.778022 0.000000 34 H 3.747930 3.101162 1.097030 0.000000 35 H 3.796391 2.595032 1.095751 1.768165 0.000000 36 H 4.352014 3.801665 1.095294 1.765806 1.771367 37 H 2.505874 3.063589 2.132151 2.435798 3.063846 38 H 2.437478 3.172509 3.506963 4.292951 3.905069 39 H 5.088803 4.185131 2.833892 3.850667 2.424947 40 H 5.900653 4.805704 5.148055 6.101682 4.383356 41 H 7.906179 6.706413 6.158786 7.061150 5.377906 42 H 7.335847 5.869700 5.562377 6.305331 4.592231 43 H 6.865479 5.540943 4.072433 4.710103 3.324958 44 H 7.469527 6.421401 4.854536 5.683526 4.347583 45 H 9.336225 8.042212 6.357515 6.887229 5.737703 46 H 9.130964 7.646778 6.537147 7.078735 5.683546 47 H 9.596921 8.311974 7.054161 7.764774 6.340682 36 37 38 39 40 36 H 0.000000 37 H 2.513790 0.000000 38 H 3.844832 2.400078 0.000000 39 H 2.553506 4.150377 3.939580 0.000000 40 H 5.340147 6.192312 4.983562 3.046695 0.000000 41 H 5.984485 7.582656 6.786190 3.535145 2.470489 42 H 5.616752 7.242432 6.756667 3.522386 2.481724 43 H 3.778275 5.975629 6.210556 2.383243 3.847645 44 H 4.302724 6.379073 6.234653 2.393442 3.836740 45 H 5.832994 8.217051 8.482500 4.548849 5.654408 46 H 6.292313 8.479663 8.527989 4.705852 4.914669 47 H 6.622110 8.770293 8.545736 4.710909 4.907448 41 42 43 44 45 41 H 0.000000 42 H 1.741026 0.000000 43 H 3.071241 2.523334 0.000000 44 H 2.525835 3.070917 1.756456 0.000000 45 H 3.774641 3.777430 2.503343 2.504484 0.000000 46 H 3.119875 2.585923 2.530049 3.083491 1.770108 47 H 2.582157 3.127836 3.083361 2.529180 1.770109 46 47 46 H 0.000000 47 H 1.769797 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.548393 -0.947971 -0.080240 2 6 0 4.071336 -0.556869 -0.193079 3 6 0 3.145442 -1.555390 0.507997 4 6 0 1.667478 -1.273879 0.450453 5 6 0 1.049544 -0.226970 -0.133753 6 5 0 -0.490933 0.037631 -0.121498 7 6 0 -1.481249 -1.064192 0.499747 8 6 0 -1.787718 -0.632338 1.961783 9 1 0 -0.876032 -0.345726 2.500290 10 1 0 -2.470893 0.223241 1.993588 11 1 0 -2.249716 -1.446876 2.530899 12 6 0 -2.778631 -1.353498 -0.305104 13 6 0 -3.718805 -2.341984 0.406259 14 1 0 -4.587284 -2.571044 -0.223476 15 1 0 -3.204860 -3.289983 0.616444 16 1 0 -4.097874 -1.949296 1.354883 17 6 0 -2.443026 -1.892448 -1.704814 18 1 0 -3.351957 -2.069963 -2.292293 19 1 0 -1.813195 -1.198137 -2.271267 20 1 0 -1.902199 -2.845633 -1.635406 21 1 0 -3.328165 -0.408450 -0.428573 22 1 0 -0.952813 -2.027507 0.567475 23 6 0 -1.034698 1.423638 -0.734481 24 6 0 -0.582145 1.542841 -2.214524 25 1 0 -0.931083 0.701601 -2.823653 26 1 0 -0.985270 2.458591 -2.668109 27 1 0 0.507759 1.579052 -2.316699 28 6 0 -0.695843 2.755991 0.020035 29 6 0 -1.406738 2.868917 1.376724 30 1 0 -1.280124 3.874975 1.795393 31 1 0 -2.483112 2.680063 1.284219 32 1 0 -1.002709 2.158605 2.107127 33 6 0 0.801290 3.058379 0.195740 34 1 0 0.934535 4.064233 0.612847 35 1 0 1.277718 2.350965 0.883673 36 1 0 1.347050 3.024242 -0.753286 37 1 0 -1.105900 3.556746 -0.616865 38 1 0 -2.134440 1.392692 -0.755978 39 1 0 1.700043 0.498598 -0.623226 40 1 0 1.060899 -2.026405 0.957345 41 1 0 3.312682 -2.564201 0.095042 42 1 0 3.435761 -1.644400 1.568131 43 1 0 3.922335 0.442625 0.235921 44 1 0 3.791068 -0.481700 -1.251872 45 1 0 6.191591 -0.220247 -0.587365 46 1 0 5.867266 -1.000394 0.968099 47 1 0 5.735803 -1.929782 -0.532279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5233867 0.2945950 0.2326839 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1149.1447332670 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.74D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999861 0.015264 0.000687 0.006692 Ang= 1.91 deg. ExpMin= 1.27D-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) = -615.123969799 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0103 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 0.000008494 0.000017782 -0.000013952 2 6 -0.000011446 0.000011524 0.000018172 3 6 -0.000042888 -0.000118594 -0.000099511 4 6 -0.000144366 -0.000201499 -0.000173778 5 6 0.000182059 0.000342252 -0.000113172 6 5 0.000089290 0.000026674 0.000042222 7 6 -0.000992157 0.000960276 0.000595428 8 6 0.000161377 -0.000810340 -0.000160467 9 1 0.000167584 -0.000029747 -0.000081983 10 1 -0.000050887 0.000188412 -0.000070504 11 1 -0.000053561 0.000073853 -0.000107099 12 6 0.000261043 -0.000067516 0.000062055 13 6 0.000042776 0.000060536 0.000005366 14 1 0.000030690 0.000011920 0.000010024 15 1 -0.000017794 0.000042767 0.000002307 16 1 -0.000113013 0.000022245 0.000040742 17 6 0.000229847 -0.000066131 -0.000152173 18 1 -0.000010425 0.000004606 0.000004674 19 1 0.000245121 -0.000152997 -0.000001887 20 1 -0.000062183 -0.000004128 0.000027443 21 1 0.000025272 0.000074343 0.000033412 22 1 0.000160656 -0.000156470 0.000191024 23 6 0.000500588 0.000054609 0.000031683 24 6 0.000074000 0.000002103 -0.000266529 25 1 -0.000206051 -0.000093664 -0.000139767 26 1 -0.000001687 0.000018103 0.000007817 27 1 -0.000115225 -0.000036235 0.000004024 28 6 -0.000244705 -0.000209629 0.000069286 29 6 -0.000055997 0.000183733 -0.000287630 30 1 -0.000064145 0.000024640 -0.000001981 31 1 -0.000047141 -0.000015544 0.000068344 32 1 0.000005348 -0.000147382 0.000018010 33 6 0.000113828 0.000008817 -0.000005682 34 1 0.000013511 0.000001842 -0.000011243 35 1 -0.000049081 -0.000034768 0.000017785 36 1 0.000094645 -0.000000786 0.000050892 37 1 -0.000023607 -0.000090939 0.000049513 38 1 -0.000130027 -0.000029495 0.000198182 39 1 0.000048326 0.000072683 0.000073986 40 1 -0.000064426 0.000011099 0.000034806 41 1 0.000015278 0.000020713 0.000062084 42 1 -0.000010936 0.000032383 -0.000050640 43 1 0.000005973 0.000017540 -0.000018522 44 1 0.000022160 0.000013977 -0.000007547 45 1 0.000006094 -0.000005454 0.000012085 46 1 0.000004574 -0.000011999 0.000014433 47 1 0.000003211 -0.000016117 0.000018269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992157 RMS 0.000179221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934782 RMS 0.000161149 Search for a local minimum. Step number 15 out of a maximum of 259 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 12 13 14 15 DE= -7.83D-05 DEPred=-4.23D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 1.6585D+00 1.0018D+00 Trust test= 1.85D+00 RLast= 3.34D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- -0.00336 0.00078 0.00226 0.00237 0.00237 Eigenvalues --- 0.00238 0.00238 0.00239 0.00243 0.00263 Eigenvalues --- 0.00278 0.00349 0.00513 0.01353 0.01553 Eigenvalues --- 0.01706 0.01861 0.03127 0.03282 0.03383 Eigenvalues --- 0.03429 0.03493 0.03510 0.04216 0.04516 Eigenvalues --- 0.04647 0.04783 0.04919 0.05028 0.05061 Eigenvalues --- 0.05132 0.05182 0.05221 0.05290 0.05297 Eigenvalues --- 0.05324 0.05337 0.05386 0.05387 0.05393 Eigenvalues --- 0.05400 0.05434 0.05453 0.05464 0.05493 Eigenvalues --- 0.05567 0.05811 0.06149 0.08260 0.09991 Eigenvalues --- 0.12168 0.13200 0.13783 0.15094 0.15215 Eigenvalues --- 0.15802 0.15950 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16018 Eigenvalues --- 0.16031 0.16077 0.16086 0.16096 0.16484 Eigenvalues --- 0.16742 0.16901 0.17591 0.18239 0.18768 Eigenvalues --- 0.19435 0.21141 0.21476 0.21849 0.21939 Eigenvalues --- 0.22424 0.22549 0.25644 0.25908 0.26998 Eigenvalues --- 0.27842 0.28018 0.28308 0.28398 0.28518 Eigenvalues --- 0.28519 0.28535 0.28553 0.29759 0.30824 Eigenvalues --- 0.31401 0.32852 0.33255 0.34479 0.34602 Eigenvalues --- 0.34732 0.34785 0.34800 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34827 0.34924 0.34952 0.34964 0.35075 Eigenvalues --- 0.35141 0.35773 0.36869 0.44878 0.65096 Use linear search instead of GDIIS. RFO step: Lambda=-3.62749210D-03 EMin=-3.36036494D-03 I= 1 Eig= -3.36D-03 Dot1= 5.86D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.86D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.87D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.18279750 RMS(Int)= 0.00892185 Iteration 2 RMS(Cart)= 0.02148844 RMS(Int)= 0.00016557 Iteration 3 RMS(Cart)= 0.00025100 RMS(Int)= 0.00012474 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89529 0.00004 0.00000 0.00202 0.00202 2.89731 R2 2.07049 0.00001 0.00000 -0.00000 -0.00000 2.07049 R3 2.07306 0.00001 0.00000 0.00002 0.00002 2.07308 R4 2.07303 0.00001 0.00000 -0.00004 -0.00004 2.07300 R5 2.89432 0.00005 0.00000 0.00186 0.00186 2.89619 R6 2.07460 0.00001 0.00000 -0.00040 -0.00040 2.07419 R7 2.07461 0.00002 0.00000 0.00015 0.00015 2.07476 R8 2.84524 -0.00003 0.00000 0.00380 0.00380 2.84904 R9 2.08402 -0.00004 0.00000 -0.00143 -0.00143 2.08258 R10 2.08393 -0.00004 0.00000 -0.00105 -0.00105 2.08288 R11 2.54879 0.00017 0.00000 0.00199 0.00199 2.55078 R12 2.06246 0.00004 0.00000 -0.00070 -0.00070 2.06176 R13 2.95380 -0.00025 0.00000 -0.00410 -0.00410 2.94970 R14 2.06074 0.00009 0.00000 0.00275 0.00275 2.06349 R15 3.03575 -0.00023 0.00000 -0.00292 -0.00292 3.03283 R16 3.04266 -0.00031 0.00000 -0.01231 -0.01231 3.03035 R17 2.93849 -0.00060 0.00000 -0.01118 -0.01118 2.92731 R18 2.93649 -0.00012 0.00000 0.00411 0.00411 2.94060 R19 2.08025 0.00019 0.00000 0.00165 0.00165 2.08190 R20 2.07294 -0.00005 0.00000 0.00055 0.00055 2.07350 R21 2.06988 0.00021 0.00000 0.00468 0.00468 2.07456 R22 2.07079 0.00002 0.00000 -0.00044 -0.00044 2.07035 R23 2.90740 -0.00002 0.00000 -0.00001 -0.00001 2.90739 R24 2.90446 0.00046 0.00000 0.00904 0.00904 2.91350 R25 2.07900 0.00006 0.00000 0.00004 0.00004 2.07904 R26 2.07293 -0.00001 0.00000 0.00010 0.00010 2.07303 R27 2.07614 -0.00004 0.00000 -0.00078 -0.00078 2.07536 R28 2.06818 0.00012 0.00000 0.00125 0.00125 2.06943 R29 2.07250 -0.00000 0.00000 -0.00013 -0.00013 2.07237 R30 2.06977 0.00016 0.00000 0.00197 0.00197 2.07173 R31 2.07515 0.00001 0.00000 -0.00035 -0.00035 2.07480 R32 2.93336 -0.00008 0.00000 -0.00612 -0.00612 2.92725 R33 2.96349 -0.00022 0.00000 -0.00749 -0.00749 2.95599 R34 2.07943 -0.00009 0.00000 -0.00104 -0.00104 2.07839 R35 2.07051 0.00015 0.00000 0.00080 0.00080 2.07130 R36 2.07599 0.00001 0.00000 -0.00066 -0.00066 2.07533 R37 2.06978 -0.00006 0.00000 0.00203 0.00203 2.07181 R38 2.90227 0.00012 0.00000 0.00361 0.00361 2.90588 R39 2.90534 0.00014 0.00000 0.00217 0.00217 2.90750 R40 2.08299 -0.00010 0.00000 -0.00128 -0.00128 2.08170 R41 2.07308 0.00002 0.00000 -0.00027 -0.00027 2.07281 R42 2.07251 -0.00003 0.00000 -0.00169 -0.00169 2.07082 R43 2.07119 0.00011 0.00000 0.00319 0.00319 2.07438 R44 2.07309 -0.00000 0.00000 0.00013 0.00013 2.07322 R45 2.07067 0.00005 0.00000 0.00073 0.00073 2.07140 R46 2.06981 0.00008 0.00000 0.00192 0.00192 2.07173 A1 1.94154 0.00001 0.00000 -0.00016 -0.00016 1.94138 A2 1.94207 0.00001 0.00000 -0.00041 -0.00041 1.94166 A3 1.94208 0.00003 0.00000 0.00053 0.00053 1.94261 A4 1.87907 -0.00001 0.00000 -0.00005 -0.00005 1.87902 A5 1.87909 -0.00001 0.00000 0.00036 0.00036 1.87944 A6 1.87691 -0.00002 0.00000 -0.00025 -0.00025 1.87666 A7 1.96347 0.00001 0.00000 -0.00063 -0.00063 1.96285 A8 1.91184 -0.00000 0.00000 -0.00038 -0.00038 1.91146 A9 1.91200 -0.00000 0.00000 0.00001 0.00001 1.91201 A10 1.90988 -0.00001 0.00000 -0.00060 -0.00060 1.90928 A11 1.90897 0.00000 0.00000 0.00110 0.00110 1.91007 A12 1.85447 -0.00001 0.00000 0.00057 0.00057 1.85505 A13 2.04207 -0.00002 0.00000 -0.00010 -0.00011 2.04196 A14 1.91059 -0.00002 0.00000 -0.00066 -0.00067 1.90992 A15 1.91083 0.00003 0.00000 -0.00238 -0.00239 1.90843 A16 1.88135 0.00007 0.00000 0.00660 0.00660 1.88795 A17 1.88626 -0.00005 0.00000 -0.00559 -0.00560 1.88066 A18 1.81958 -0.00000 0.00000 0.00253 0.00254 1.82212 A19 2.22864 0.00003 0.00000 -0.00081 -0.00083 2.22780 A20 1.98111 -0.00002 0.00000 -0.00115 -0.00118 1.97993 A21 2.07342 -0.00001 0.00000 0.00189 0.00186 2.07529 A22 2.18894 -0.00052 0.00000 -0.01459 -0.01459 2.17435 A23 2.02369 0.00026 0.00000 0.00978 0.00978 2.03347 A24 2.07006 0.00025 0.00000 0.00484 0.00484 2.07490 A25 2.08802 0.00008 0.00000 0.01645 0.01578 2.10381 A26 2.06641 0.00043 0.00000 0.00496 0.00432 2.07073 A27 2.12875 -0.00051 0.00000 -0.02119 -0.02179 2.10696 A28 1.86985 0.00061 0.00000 0.02565 0.02592 1.89577 A29 2.02872 -0.00093 0.00000 -0.03930 -0.03967 1.98905 A30 1.90505 0.00008 0.00000 0.00150 0.00099 1.90604 A31 1.95427 0.00038 0.00000 0.02086 0.02118 1.97545 A32 1.85438 -0.00030 0.00000 0.00013 0.00012 1.85449 A33 1.84391 0.00018 0.00000 -0.00703 -0.00734 1.83657 A34 1.95016 -0.00024 0.00000 -0.00676 -0.00677 1.94339 A35 1.94675 0.00001 0.00000 -0.00115 -0.00116 1.94559 A36 1.94439 0.00006 0.00000 0.00429 0.00430 1.94869 A37 1.87552 0.00009 0.00000 0.00037 0.00035 1.87587 A38 1.86466 0.00014 0.00000 0.00300 0.00301 1.86767 A39 1.87819 -0.00005 0.00000 0.00053 0.00053 1.87872 A40 1.97179 0.00007 0.00000 0.00506 0.00506 1.97685 A41 1.93336 -0.00008 0.00000 -0.00298 -0.00297 1.93038 A42 1.89151 -0.00004 0.00000 -0.00127 -0.00126 1.89024 A43 1.90627 0.00000 0.00000 -0.00275 -0.00275 1.90352 A44 1.87397 -0.00005 0.00000 -0.00481 -0.00481 1.86917 A45 1.88397 0.00009 0.00000 0.00691 0.00691 1.89088 A46 1.93108 -0.00006 0.00000 -0.00037 -0.00037 1.93071 A47 1.93583 0.00002 0.00000 0.00108 0.00108 1.93691 A48 1.96264 0.00006 0.00000 -0.00258 -0.00258 1.96006 A49 1.87550 0.00002 0.00000 0.00112 0.00112 1.87663 A50 1.87371 0.00001 0.00000 0.00163 0.00163 1.87533 A51 1.88158 -0.00004 0.00000 -0.00072 -0.00072 1.88087 A52 1.94295 -0.00004 0.00000 -0.00016 -0.00020 1.94275 A53 1.95440 0.00034 0.00000 0.01244 0.01243 1.96683 A54 1.93302 -0.00017 0.00000 -0.00922 -0.00921 1.92381 A55 1.87774 -0.00008 0.00000 0.00285 0.00279 1.88054 A56 1.87709 0.00004 0.00000 0.00045 0.00043 1.87752 A57 1.87520 -0.00010 0.00000 -0.00667 -0.00664 1.86856 A58 1.90778 -0.00010 0.00000 -0.00084 -0.00073 1.90705 A59 2.06599 -0.00038 0.00000 -0.02304 -0.02304 2.04295 A60 1.89732 0.00009 0.00000 -0.00398 -0.00403 1.89329 A61 1.90764 0.00066 0.00000 0.01688 0.01681 1.92445 A62 1.84929 -0.00017 0.00000 0.01053 0.01043 1.85972 A63 1.82270 -0.00009 0.00000 0.00387 0.00361 1.82630 A64 1.95872 -0.00029 0.00000 -0.01492 -0.01496 1.94376 A65 1.92912 0.00006 0.00000 0.00189 0.00189 1.93101 A66 1.96232 -0.00007 0.00000 -0.00451 -0.00454 1.95778 A67 1.86880 0.00010 0.00000 0.00526 0.00526 1.87406 A68 1.86547 0.00016 0.00000 0.00691 0.00685 1.87232 A69 1.87452 0.00005 0.00000 0.00680 0.00680 1.88132 A70 1.96868 -0.00026 0.00000 -0.01342 -0.01342 1.95526 A71 2.01806 0.00006 0.00000 -0.00570 -0.00572 2.01234 A72 1.83259 0.00005 0.00000 0.00887 0.00891 1.84151 A73 1.91275 0.00019 0.00000 0.00543 0.00532 1.91807 A74 1.85960 0.00002 0.00000 0.00829 0.00831 1.86791 A75 1.86023 -0.00007 0.00000 -0.00131 -0.00133 1.85890 A76 1.92958 0.00011 0.00000 0.00397 0.00397 1.93355 A77 1.94671 0.00011 0.00000 0.00104 0.00103 1.94774 A78 1.95024 -0.00017 0.00000 -0.00455 -0.00456 1.94568 A79 1.87904 -0.00007 0.00000 -0.00048 -0.00049 1.87855 A80 1.87283 0.00003 0.00000 0.00340 0.00340 1.87623 A81 1.88221 -0.00001 0.00000 -0.00330 -0.00331 1.87890 A82 1.91991 -0.00002 0.00000 0.00219 0.00219 1.92210 A83 1.94783 -0.00005 0.00000 -0.00223 -0.00223 1.94560 A84 1.96066 0.00011 0.00000 -0.00316 -0.00316 1.95750 A85 1.87593 0.00002 0.00000 0.00220 0.00220 1.87813 A86 1.87287 -0.00005 0.00000 0.00065 0.00065 1.87352 A87 1.88305 -0.00001 0.00000 0.00066 0.00065 1.88371 D1 -3.14073 0.00001 0.00000 -0.00054 -0.00054 -3.14127 D2 -1.01247 0.00001 0.00000 -0.00200 -0.00200 -1.01447 D3 1.01525 -0.00001 0.00000 -0.00152 -0.00152 1.01372 D4 -1.04555 0.00000 0.00000 -0.00100 -0.00100 -1.04655 D5 1.08270 0.00000 0.00000 -0.00246 -0.00246 1.08025 D6 3.11042 -0.00001 0.00000 -0.00198 -0.00198 3.10844 D7 1.04725 0.00000 0.00000 -0.00124 -0.00124 1.04602 D8 -3.10768 0.00000 0.00000 -0.00270 -0.00270 -3.11037 D9 -1.07996 -0.00001 0.00000 -0.00222 -0.00222 -1.08218 D10 -3.13351 -0.00005 0.00000 -0.01218 -0.01218 3.13749 D11 -0.98763 0.00001 0.00000 -0.00390 -0.00390 -0.99153 D12 0.99695 0.00001 0.00000 -0.00253 -0.00253 0.99442 D13 1.02031 -0.00005 0.00000 -0.01085 -0.01085 1.00946 D14 -3.11699 0.00001 0.00000 -0.00257 -0.00257 -3.11956 D15 -1.13242 0.00001 0.00000 -0.00120 -0.00120 -1.13361 D16 -1.00458 -0.00004 0.00000 -0.01182 -0.01182 -1.01640 D17 1.14130 0.00002 0.00000 -0.00353 -0.00354 1.13776 D18 3.12588 0.00002 0.00000 -0.00216 -0.00217 3.12371 D19 -0.01809 -0.00001 0.00000 0.00267 0.00267 -0.01542 D20 3.12967 0.00003 0.00000 0.01649 0.01648 -3.13703 D21 -2.17894 -0.00002 0.00000 -0.00184 -0.00184 -2.18078 D22 0.96882 0.00002 0.00000 0.01198 0.01197 0.98079 D23 2.14716 -0.00003 0.00000 -0.00528 -0.00526 2.14190 D24 -0.98826 0.00001 0.00000 0.00854 0.00855 -0.97972 D25 -3.10478 0.00000 0.00000 0.00618 0.00618 -3.09859 D26 0.00237 0.00003 0.00000 0.00736 0.00736 0.00973 D27 0.03036 -0.00004 0.00000 -0.00829 -0.00830 0.02206 D28 3.13751 -0.00001 0.00000 -0.00712 -0.00712 3.13039 D29 -0.11085 0.00005 0.00000 -0.00091 -0.00137 -0.11223 D30 3.02692 0.00015 0.00000 0.06394 0.06440 3.09132 D31 3.06602 0.00002 0.00000 -0.00219 -0.00266 3.06336 D32 -0.07940 0.00012 0.00000 0.06265 0.06312 -0.01628 D33 1.69505 0.00009 0.00000 0.19203 0.19216 1.88721 D34 -2.38821 0.00041 0.00000 0.21224 0.21203 -2.17618 D35 -0.30590 0.00008 0.00000 0.17770 0.17764 -0.12826 D36 -1.44258 -0.00002 0.00000 0.12472 0.12495 -1.31763 D37 0.75735 0.00031 0.00000 0.14494 0.14482 0.90217 D38 2.83965 -0.00002 0.00000 0.11039 0.11043 2.95009 D39 1.01356 0.00037 0.00000 0.04992 0.05023 1.06379 D40 -1.18487 -0.00015 0.00000 0.04599 0.04626 -1.13860 D41 3.02462 0.00016 0.00000 0.05981 0.06004 3.08466 D42 -2.13195 0.00047 0.00000 0.11644 0.11621 -2.01573 D43 1.95281 -0.00005 0.00000 0.11252 0.11225 2.06506 D44 -0.12089 0.00026 0.00000 0.12633 0.12602 0.00513 D45 -0.81192 -0.00022 0.00000 -0.02696 -0.02681 -0.83873 D46 1.28781 -0.00026 0.00000 -0.03195 -0.03179 1.25602 D47 -2.89620 -0.00028 0.00000 -0.02912 -0.02896 -2.92516 D48 -3.05558 0.00025 0.00000 -0.01055 -0.01070 -3.06628 D49 -0.95585 0.00021 0.00000 -0.01555 -0.01568 -0.97153 D50 1.14333 0.00020 0.00000 -0.01271 -0.01285 1.13047 D51 1.22277 0.00002 0.00000 -0.01285 -0.01287 1.20991 D52 -2.96068 -0.00002 0.00000 -0.01784 -0.01785 -2.97853 D53 -0.86150 -0.00004 0.00000 -0.01501 -0.01502 -0.87652 D54 -3.06863 -0.00013 0.00000 0.08606 0.08629 -2.98234 D55 1.06944 -0.00013 0.00000 0.08822 0.08845 1.15789 D56 -0.99429 -0.00017 0.00000 0.08231 0.08254 -0.91174 D57 -0.91184 0.00028 0.00000 0.10746 0.10738 -0.80447 D58 -3.05696 0.00028 0.00000 0.10962 0.10954 -2.94742 D59 1.16250 0.00024 0.00000 0.10371 0.10363 1.26613 D60 1.09938 0.00021 0.00000 0.11398 0.11383 1.21322 D61 -1.04573 0.00021 0.00000 0.11614 0.11600 -0.92974 D62 -3.10946 0.00017 0.00000 0.11023 0.11009 -2.99937 D63 -3.07455 0.00001 0.00000 0.00460 0.00460 -3.06995 D64 -0.99490 0.00000 0.00000 0.00646 0.00646 -0.98844 D65 1.11357 0.00000 0.00000 0.00452 0.00452 1.11810 D66 -0.91445 -0.00004 0.00000 0.00225 0.00225 -0.91220 D67 1.16521 -0.00004 0.00000 0.00411 0.00411 1.16932 D68 -3.00950 -0.00004 0.00000 0.00218 0.00217 -3.00733 D69 1.12415 0.00004 0.00000 0.00634 0.00634 1.13049 D70 -3.07938 0.00004 0.00000 0.00820 0.00820 -3.07118 D71 -0.97091 0.00004 0.00000 0.00626 0.00627 -0.96464 D72 -3.11033 -0.00001 0.00000 0.03197 0.03197 -3.07836 D73 -1.00747 0.00010 0.00000 0.04410 0.04412 -0.96335 D74 1.08530 0.00008 0.00000 0.03765 0.03763 1.12293 D75 0.99022 -0.00005 0.00000 0.02954 0.02953 1.01974 D76 3.09308 0.00006 0.00000 0.04166 0.04168 3.13476 D77 -1.09734 0.00003 0.00000 0.03521 0.03519 -1.06215 D78 -1.04203 -0.00004 0.00000 0.03292 0.03291 -1.00912 D79 1.06083 0.00006 0.00000 0.04504 0.04507 1.10590 D80 -3.12959 0.00004 0.00000 0.03859 0.03858 -3.09101 D81 1.00711 0.00003 0.00000 0.03765 0.03767 1.04477 D82 3.09197 0.00000 0.00000 0.03574 0.03574 3.12771 D83 -1.09670 0.00007 0.00000 0.04267 0.04265 -1.05404 D84 -2.98952 -0.00004 0.00000 0.01982 0.01980 -2.96972 D85 -0.90466 -0.00006 0.00000 0.01791 0.01787 -0.88679 D86 1.18986 0.00000 0.00000 0.02484 0.02478 1.21465 D87 -1.03455 0.00007 0.00000 0.03706 0.03711 -0.99744 D88 1.05031 0.00004 0.00000 0.03515 0.03519 1.08550 D89 -3.13835 0.00011 0.00000 0.04208 0.04210 -3.09625 D90 -1.19087 0.00005 0.00000 0.02463 0.02455 -1.16632 D91 1.02974 0.00014 0.00000 0.01490 0.01490 1.04464 D92 3.07431 0.00012 0.00000 0.01616 0.01612 3.09042 D93 2.89382 -0.00010 0.00000 0.02925 0.02927 2.92309 D94 -1.16876 -0.00002 0.00000 0.01953 0.01962 -1.14913 D95 0.87581 -0.00003 0.00000 0.02078 0.02084 0.89665 D96 0.92143 -0.00014 0.00000 0.00810 0.00804 0.92947 D97 -3.14115 -0.00005 0.00000 -0.00163 -0.00161 3.14043 D98 -1.09658 -0.00007 0.00000 -0.00038 -0.00039 -1.09697 D99 -2.97798 0.00002 0.00000 -0.02762 -0.02762 -3.00559 D100 -0.88779 0.00007 0.00000 -0.02489 -0.02488 -0.91268 D101 1.22053 0.00001 0.00000 -0.03157 -0.03156 1.18896 D102 1.03001 -0.00002 0.00000 -0.01343 -0.01342 1.01659 D103 3.12019 0.00003 0.00000 -0.01070 -0.01068 3.10950 D104 -1.05468 -0.00002 0.00000 -0.01738 -0.01736 -1.07204 D105 -0.97621 -0.00004 0.00000 -0.01897 -0.01899 -0.99520 D106 1.11397 0.00001 0.00000 -0.01624 -0.01626 1.09772 D107 -3.06089 -0.00005 0.00000 -0.02292 -0.02294 -3.08383 D108 3.01278 0.00007 0.00000 -0.00658 -0.00656 3.00622 D109 -1.18980 0.00005 0.00000 -0.00382 -0.00381 -1.19360 D110 0.92777 0.00007 0.00000 -0.00683 -0.00681 0.92096 D111 -1.02206 -0.00007 0.00000 -0.02518 -0.02519 -1.04725 D112 1.05855 -0.00009 0.00000 -0.02242 -0.02243 1.03612 D113 -3.10707 -0.00007 0.00000 -0.02543 -0.02544 -3.13251 D114 0.98376 0.00002 0.00000 -0.01350 -0.01350 0.97025 D115 3.06436 -0.00001 0.00000 -0.01074 -0.01074 3.05362 D116 -1.10126 0.00002 0.00000 -0.01374 -0.01375 -1.11501 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.878503 0.001800 NO RMS Displacement 0.195334 0.001200 NO Predicted change in Energy=-1.187466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295355 -0.695684 -0.352696 2 6 0 -0.400030 0.183814 -1.398448 3 6 0 -1.701422 -0.439044 -1.915434 4 6 0 -2.473025 0.344969 -2.946428 5 6 0 -2.163525 1.551771 -3.465894 6 5 0 -3.046039 2.326327 -4.494334 7 6 0 -4.350145 1.639976 -5.129910 8 6 0 -5.607640 2.311406 -4.523701 9 1 0 -5.536447 2.379627 -3.430893 10 1 0 -5.744788 3.330026 -4.909441 11 1 0 -6.517529 1.745014 -4.750862 12 6 0 -4.357681 1.617215 -6.685822 13 6 0 -5.702030 1.163107 -7.280435 14 1 0 -5.637135 1.092985 -8.373266 15 1 0 -5.984627 0.171746 -6.901684 16 1 0 -6.516407 1.855887 -7.043631 17 6 0 -3.236428 0.704007 -7.220482 18 1 0 -3.190114 0.729303 -8.315862 19 1 0 -2.247060 0.980657 -6.837704 20 1 0 -3.418615 -0.336268 -6.920316 21 1 0 -4.173134 2.639824 -7.047217 22 1 0 -4.388089 0.582039 -4.824852 23 6 0 -2.575601 3.784935 -4.966209 24 6 0 -1.194216 3.677257 -5.658800 25 1 0 -1.236997 3.020484 -6.535285 26 1 0 -0.856430 4.663512 -6.004177 27 1 0 -0.425356 3.275707 -4.988272 28 6 0 -2.550834 4.910437 -3.880165 29 6 0 -3.962736 5.265161 -3.384882 30 1 0 -3.936047 6.145123 -2.730580 31 1 0 -4.637492 5.491439 -4.218157 32 1 0 -4.406492 4.440894 -2.811611 33 6 0 -1.625961 4.645317 -2.679513 34 1 0 -1.566408 5.537966 -2.044486 35 1 0 -1.999025 3.821762 -2.059761 36 1 0 -0.604594 4.397242 -2.991232 37 1 0 -2.154142 5.802867 -4.389774 38 1 0 -3.280498 4.149094 -5.727888 39 1 0 -1.242481 2.015373 -3.106577 40 1 0 -3.390414 -0.148961 -3.270144 41 1 0 -1.490239 -1.437885 -2.330461 42 1 0 -2.376406 -0.632362 -1.065790 43 1 0 -0.614605 1.169049 -0.964822 44 1 0 0.280805 0.360139 -2.241533 45 1 0 1.222055 -0.231802 0.002975 46 1 0 -0.349454 -0.862017 0.519096 47 1 0 0.552146 -1.678845 -0.766008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533192 0.000000 3 C 2.548555 1.532595 0.000000 4 C 3.933743 2.592203 1.507646 0.000000 5 C 4.559512 3.042294 2.565308 1.349817 0.000000 6 B 6.119692 4.601764 4.013228 2.578786 1.560916 7 C 7.061002 5.625622 4.655202 3.157248 2.749188 8 C 7.828488 6.435297 5.443029 4.022496 3.682110 9 H 7.276177 5.944342 4.994891 3.709325 3.473208 10 H 8.570507 7.126861 6.286396 4.844421 4.251054 11 H 8.468545 7.148413 6.000387 4.644795 4.543769 12 C 8.191992 6.758251 5.834424 4.376483 3.896991 13 C 9.349722 7.979222 6.881496 5.466209 5.217548 14 H 10.135251 8.769375 7.716251 6.326270 6.029822 15 H 9.114815 7.840502 6.601636 5.292014 5.320709 16 H 9.883281 8.489640 7.399270 5.951377 5.642719 17 C 7.848511 6.497064 5.639711 4.356516 3.995843 18 H 8.808582 7.478820 6.674333 5.430724 5.025190 19 H 7.164449 5.799309 5.151894 3.949328 3.420856 20 H 7.553568 6.314536 5.292273 4.141257 4.131946 21 H 8.712613 7.223357 6.474873 4.997319 4.248325 22 H 6.600561 5.272897 4.089682 2.692982 2.781337 23 C 7.042928 5.516348 5.283314 3.990413 2.721722 24 C 7.035352 5.566459 5.586947 4.482906 3.204073 25 H 7.374444 5.927420 5.790255 4.643925 3.526576 26 H 7.873172 6.441174 6.593019 5.532903 4.223068 27 H 6.146539 4.737856 4.986988 4.117195 2.882849 28 C 7.209191 5.755505 5.761824 4.660624 3.406210 29 C 7.928251 6.516047 6.309577 5.159434 4.127104 30 H 8.387833 7.057988 7.000662 5.985717 4.978092 31 H 8.806546 7.353755 7.006687 5.726112 4.712472 32 H 7.384989 6.014274 5.651046 4.531343 3.715645 33 C 6.134479 4.800942 5.142008 4.391099 3.236881 34 H 6.722107 5.517676 5.979928 5.348146 4.273956 35 H 5.346548 4.028497 4.273625 3.619246 2.675281 36 H 5.806004 4.509078 5.074449 4.462505 3.279066 37 H 8.033008 6.602931 6.729693 5.654519 4.350341 38 H 8.071634 6.539463 6.170842 4.781202 3.620819 39 H 4.159162 2.642354 2.766516 2.080897 1.091951 40 H 4.732368 3.543498 2.184509 1.091037 2.106196 41 H 2.766001 2.164974 1.102057 2.126935 3.268113 42 H 2.766012 2.163993 1.102211 2.121628 3.252115 43 H 2.163321 1.097616 2.161203 2.838942 2.966646 44 H 2.163950 1.097916 2.162004 2.842655 2.982247 45 H 1.095656 2.183548 3.502850 4.762904 5.164913 46 H 1.097026 2.184787 2.816676 4.239838 4.999737 47 H 1.096984 2.185433 2.817243 4.242842 5.010103 6 7 8 9 10 6 B 0.000000 7 C 1.604907 0.000000 8 C 2.561812 1.549064 0.000000 9 H 2.708483 2.200240 1.097248 0.000000 10 H 2.909118 2.202249 1.097812 1.769963 0.000000 11 H 3.529160 2.202786 1.095582 1.762831 1.770463 12 C 2.650634 1.556097 2.592116 3.544760 2.830780 13 C 4.021160 2.584523 2.987823 4.040584 3.212317 14 H 4.825041 3.531983 4.037892 5.108095 4.124806 15 H 4.367248 2.822484 3.221035 4.137873 3.741830 16 H 4.331707 2.898558 2.717241 3.779749 2.706150 17 C 3.178058 2.546939 3.934336 4.739069 4.304504 18 H 4.144313 3.510740 4.767386 5.664961 4.989371 19 H 2.817904 2.788230 4.291736 4.937970 4.633771 20 H 3.621273 2.824685 4.188767 4.902792 4.785019 21 H 2.808173 2.169584 2.921266 3.873516 2.741634 22 H 2.225507 1.101695 2.137453 2.548170 3.065814 23 C 1.603594 2.788665 3.400053 3.619212 3.202173 24 C 2.571039 3.793432 4.757343 5.049989 4.624912 25 H 2.814245 3.684097 4.863310 5.341650 4.802017 26 H 3.540684 4.702356 5.504380 5.808655 5.183885 27 H 2.830773 4.254367 5.291669 5.417715 5.320293 28 C 2.701861 3.936406 4.063639 3.939636 3.709238 29 C 3.272302 4.041926 3.567532 3.287094 3.040515 30 H 4.299551 5.120997 4.550483 4.150986 3.992963 31 H 3.553438 3.968327 3.338735 3.333358 2.525011 32 H 3.025521 3.636320 2.984749 2.430870 2.725061 33 C 3.269237 4.738955 4.970104 4.581466 4.864905 34 H 4.301823 5.697662 5.734871 5.259129 5.526465 35 H 3.042977 4.440019 4.623233 4.058708 4.732147 36 H 3.536758 5.119141 5.632907 5.346704 5.589281 37 H 3.590647 4.764440 4.912727 4.906936 4.390642 38 H 2.213392 2.792381 3.200430 3.673759 2.722766 39 H 2.296820 3.727247 4.598966 4.321575 5.024878 40 H 2.782855 2.753199 3.541313 3.320399 4.509292 41 H 4.612174 5.048683 5.985021 5.670639 6.890957 42 H 4.577899 5.057294 5.573489 4.965042 6.466851 43 H 4.439439 5.614622 6.237066 5.636624 6.822654 44 H 4.473131 5.605926 6.609805 6.271629 7.228121 45 H 6.707193 7.803811 8.579244 8.018002 9.238795 46 H 6.524691 7.360486 7.946630 7.281179 8.726503 47 H 6.548951 7.354636 8.245321 7.787411 9.050315 11 12 13 14 15 11 H 0.000000 12 C 2.902645 0.000000 13 C 2.720735 1.538523 0.000000 14 H 3.784448 2.181579 1.096999 0.000000 15 H 2.717572 2.186991 1.098231 1.770589 0.000000 16 H 2.295448 2.201157 1.095094 1.767221 1.771799 17 C 4.236548 1.541758 2.508696 2.691395 2.817362 18 H 4.981224 2.192859 2.751366 2.474565 3.181206 19 H 4.814152 2.209750 3.487996 3.723328 3.824635 20 H 4.317584 2.180121 2.755321 3.012583 2.615883 21 H 3.401487 1.100179 2.138365 2.508867 3.064979 22 H 2.427448 2.129723 2.844990 3.796369 2.651510 23 C 4.443697 3.291183 4.690861 5.312967 5.331290 24 C 5.735466 3.912295 5.410271 5.812600 6.064767 25 H 5.717955 3.424981 4.893017 5.143407 5.548833 26 H 6.491260 4.690769 6.112405 6.419998 6.876036 27 H 6.286012 4.592978 6.128652 6.586736 6.648399 28 C 5.149047 4.688466 5.961070 6.654784 6.586023 29 C 4.558980 4.935554 5.918388 6.715254 6.511437 30 H 5.486943 6.026912 6.974264 7.762584 7.568093 31 H 4.225400 4.601877 5.407887 6.132749 6.108619 32 H 3.935091 4.794273 5.691458 6.607192 6.119218 33 C 6.052246 5.716835 7.064602 7.818401 7.539067 34 H 6.798864 6.686216 7.978591 8.739686 8.479938 35 H 5.654360 5.641252 6.930811 7.780900 7.256160 36 H 6.715162 5.955182 7.405454 8.075324 7.879797 37 H 5.969564 5.258051 6.516963 7.083956 7.258914 38 H 4.148801 2.913481 4.146123 4.678842 4.950698 39 H 5.531988 4.761721 6.167254 6.921112 6.347420 40 H 3.944428 3.965077 4.811188 5.712445 4.474469 41 H 6.423615 6.043593 7.000470 7.753550 6.609577 42 H 6.031630 6.369520 7.273602 8.185864 6.908219 43 H 7.036359 6.851372 8.109803 8.950789 8.067098 44 H 7.377802 6.545800 7.863181 8.553200 7.810771 45 H 9.295586 8.904623 10.145777 10.907105 9.988665 46 H 8.521397 8.609489 9.673876 10.528803 9.375063 47 H 8.808074 8.367473 9.467268 10.191202 9.154267 16 17 18 19 20 16 H 0.000000 17 C 3.480857 0.000000 18 H 3.735237 1.096651 0.000000 19 H 4.362999 1.096314 1.771294 0.000000 20 H 3.796982 1.097936 1.770651 1.764555 0.000000 21 H 2.470931 2.157505 2.495172 2.550783 3.072869 22 H 3.327973 2.660872 3.693776 2.965548 2.484781 23 C 4.854571 3.874346 4.575444 3.387389 4.638266 24 C 5.793174 3.930610 4.442299 3.125691 4.758965 25 H 5.430182 3.135807 3.497804 2.296210 4.021876 26 H 6.403012 4.777182 5.125228 4.023933 5.692266 27 H 6.583410 4.415714 5.020051 3.465005 5.073337 28 C 5.921449 5.414961 6.129108 4.927726 6.125640 29 C 5.615232 6.003621 6.744295 5.763896 6.646154 30 H 6.607436 7.089036 7.815555 6.811230 7.734989 31 H 4.973013 5.822064 6.447017 5.737887 6.538309 32 H 5.389248 5.896738 6.749242 5.731126 6.377980 33 C 7.123406 6.224783 7.039188 5.577280 6.783377 34 H 7.940506 7.276473 8.067826 6.648856 7.855635 35 H 7.007879 6.155047 7.079605 5.564363 6.552057 36 H 7.604601 6.201055 6.963503 5.400564 6.764800 37 H 6.453756 5.931494 6.498343 5.408762 6.759550 38 H 4.178647 3.754783 4.289609 3.512645 4.643213 39 H 6.583322 4.756020 5.708231 4.000141 4.981002 40 H 5.294379 4.044309 5.125499 3.912899 3.655083 41 H 7.637098 5.616866 6.588726 5.170818 5.098918 42 H 7.685412 6.356552 7.421576 5.994459 5.953935 43 H 8.500290 6.798787 7.801565 6.098454 6.752507 44 H 8.455738 6.105662 7.005786 5.282039 6.005140 45 H 10.672249 8.540032 9.465411 7.765288 8.335388 46 H 10.129815 8.407623 9.415845 7.817855 8.064801 47 H 10.092934 7.854395 8.763788 7.195415 7.446137 21 22 23 24 25 21 H 0.000000 22 H 3.036378 0.000000 23 C 2.862514 3.682884 0.000000 24 C 3.446436 4.525115 1.549032 0.000000 25 H 3.004643 4.336009 2.199601 1.096087 0.000000 26 H 4.022905 5.524657 2.191990 1.098218 1.768176 27 H 4.323129 4.794351 2.209830 1.096355 1.765545 28 C 4.221108 4.796141 1.564244 2.554347 3.513937 29 C 4.511026 4.917933 2.572121 3.918781 4.732153 30 H 5.565670 5.961394 3.524108 4.709827 5.614626 31 H 4.043626 4.953028 2.779052 4.150043 4.799799 32 H 4.608543 4.352498 2.902540 4.359856 5.092054 33 C 5.439387 5.361162 2.621269 3.162229 4.202184 34 H 6.342047 6.344567 3.553597 4.082160 5.158828 35 H 5.567625 4.883561 2.963315 3.690756 4.610103 36 H 5.681022 5.677391 2.856628 2.825234 3.854310 37 H 4.598171 5.695336 2.140551 2.655203 3.631257 38 H 2.194385 3.842669 1.099839 2.140088 2.470131 39 H 4.950486 3.860280 2.892540 3.045986 3.572999 40 H 4.759858 1.986664 4.360744 5.016862 5.034256 41 H 6.787741 4.324305 5.950044 6.109840 6.133656 42 H 7.050737 4.433078 5.896223 6.408285 6.675096 43 H 7.198739 5.429880 5.167152 5.353548 5.902986 44 H 6.937517 5.340538 5.226102 4.985646 5.274227 45 H 9.330568 7.446070 7.432977 7.292105 7.705397 46 H 9.172378 6.852273 7.525853 7.712653 8.100978 47 H 8.968431 6.781720 7.568182 7.461703 7.653057 26 27 28 29 30 26 H 0.000000 27 H 1.773102 0.000000 28 C 2.728260 2.901361 0.000000 29 C 4.107532 4.363696 1.537726 0.000000 30 H 4.732404 5.065142 2.182844 1.096885 0.000000 31 H 4.262834 4.821268 2.192246 1.095830 1.769806 32 H 4.779641 4.684544 2.192201 1.097714 1.769826 33 C 3.412608 2.940688 1.538585 2.518386 2.754727 34 H 4.116781 3.884030 2.175455 2.759252 2.540581 35 H 4.191954 3.369093 2.191706 2.774077 3.098396 36 H 3.035153 2.297419 2.200323 3.490753 3.771154 37 H 2.363997 3.119846 1.101589 2.137744 2.458709 38 H 2.493404 3.075982 2.127471 2.683418 3.660291 39 H 3.944333 2.407678 3.269805 4.247159 4.944846 40 H 6.087356 4.844778 5.164739 5.445496 6.340689 41 H 7.150171 5.515060 6.620244 7.221902 7.977724 42 H 7.398936 5.870729 6.218822 6.532641 7.151105 43 H 6.137169 4.545544 5.123104 5.817629 6.237883 44 H 5.828362 4.067404 5.604329 6.585904 7.175447 45 H 8.023096 6.318950 7.467000 8.281076 8.645432 46 H 8.563970 6.888949 7.584247 8.114133 8.516105 47 H 8.345537 6.582599 7.921180 8.686879 9.231354 31 32 33 34 35 31 H 0.000000 32 H 1.770700 0.000000 33 C 3.486067 2.791163 0.000000 34 H 3.762787 3.139765 1.097100 0.000000 35 H 3.795787 2.597017 1.096135 1.769956 0.000000 36 H 4.355097 3.806388 1.096312 1.767106 1.772922 37 H 2.508678 3.068982 2.131640 2.432278 3.062319 38 H 2.433642 3.139694 3.503757 4.293543 3.899291 39 H 4.984450 3.997639 2.691849 3.693458 2.220636 40 H 5.853891 4.723286 5.142688 6.096751 4.378085 41 H 7.841181 6.579975 6.094720 6.982126 5.291128 42 H 7.249196 5.736467 5.569665 6.299753 4.579259 43 H 6.741725 5.337977 4.005927 4.599896 3.186283 44 H 7.377461 6.240857 4.710662 5.500992 4.148916 45 H 9.214538 7.838144 6.252458 6.727395 5.573295 46 H 9.010839 7.461503 6.495483 7.000908 5.595478 47 H 9.500665 8.137799 6.957060 7.629229 6.199915 36 37 38 39 40 36 H 0.000000 37 H 2.516506 0.000000 38 H 3.835534 2.407113 0.000000 39 H 2.468503 4.101565 3.946840 0.000000 40 H 5.339152 6.181116 4.952358 3.053639 0.000000 41 H 5.938829 7.557118 6.779518 3.548060 2.480926 42 H 5.669529 7.246409 6.739054 3.530027 2.474078 43 H 3.811518 5.964289 6.218878 2.386966 3.841455 44 H 4.200498 6.337760 6.260489 2.410083 3.846437 45 H 5.807751 8.192202 8.503411 4.559939 5.656416 46 H 6.328294 8.471988 8.528015 4.714061 4.910624 47 H 6.573318 8.742522 8.560039 4.727176 4.914776 41 42 43 44 45 41 H 0.000000 42 H 1.741709 0.000000 43 H 3.070474 2.521749 0.000000 44 H 2.525351 3.070538 1.756726 0.000000 45 H 3.775725 3.775133 2.504463 2.504828 0.000000 46 H 3.122978 2.583243 2.529337 3.084147 1.770082 47 H 2.583972 3.124326 3.084045 2.531453 1.770324 46 47 46 H 0.000000 47 H 1.769628 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.501759 -0.990691 -0.025139 2 6 0 4.030048 -0.578063 -0.145482 3 6 0 3.087387 -1.558321 0.561151 4 6 0 1.613158 -1.246641 0.511147 5 6 0 1.013750 -0.187819 -0.073329 6 5 0 -0.521029 0.094007 -0.034790 7 6 0 -1.531401 -0.978572 0.601172 8 6 0 -2.051966 -0.427320 1.951999 9 1 0 -1.229177 -0.055083 2.575224 10 1 0 -2.754655 0.402920 1.803266 11 1 0 -2.568873 -1.200025 2.531683 12 6 0 -2.672082 -1.420118 -0.360764 13 6 0 -3.753207 -2.270471 0.328527 14 1 0 -4.494932 -2.617979 -0.401191 15 1 0 -3.312835 -3.158705 0.800993 16 1 0 -4.290462 -1.712087 1.102346 17 6 0 -2.099222 -2.206723 -1.556633 18 1 0 -2.885472 -2.468541 -2.274898 19 1 0 -1.324777 -1.649940 -2.097124 20 1 0 -1.641029 -3.142661 -1.210883 21 1 0 -3.168028 -0.516856 -0.746183 22 1 0 -0.978481 -1.901735 0.837352 23 6 0 -1.073879 1.434507 -0.719575 24 6 0 -0.730668 1.415892 -2.229992 25 1 0 -1.182317 0.552276 -2.731577 26 1 0 -1.112186 2.319048 -2.724803 27 1 0 0.350026 1.367434 -2.408168 28 6 0 -0.634387 2.793096 -0.080869 29 6 0 -1.222668 2.985689 1.326765 30 1 0 -1.017934 3.996903 1.699173 31 1 0 -2.309204 2.843390 1.332778 32 1 0 -0.790025 2.275976 2.043774 33 6 0 0.882962 3.046357 -0.053419 34 1 0 1.088745 4.070757 0.281075 35 1 0 1.391329 2.363601 0.637176 36 1 0 1.339926 2.927611 -1.042854 37 1 0 -1.070674 3.575053 -0.722502 38 1 0 -2.171359 1.435644 -0.647590 39 1 0 1.668515 0.525665 -0.577889 40 1 0 0.996790 -1.978441 1.035477 41 1 0 3.238619 -2.570915 0.153338 42 1 0 3.377112 -1.643646 1.621174 43 1 0 3.894999 0.426040 0.276774 44 1 0 3.754243 -0.505861 -1.205736 45 1 0 6.157093 -0.276820 -0.536399 46 1 0 5.816649 -1.038722 1.024624 47 1 0 5.676010 -1.979143 -0.467827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5177537 0.3017164 0.2342187 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1151.7142423842 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.78D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999640 0.026017 0.006038 0.002435 Ang= 3.07 deg. ExpMin= 1.27D-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) = -615.124032247 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0103 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 -0.000233648 0.000317966 -0.000305020 2 6 -0.000076291 -0.000543379 0.000058694 3 6 0.000253141 0.001199129 -0.000567470 4 6 0.001532018 0.000055366 0.001967833 5 6 -0.001149245 -0.000783594 0.000870465 6 5 0.002914951 -0.002872194 -0.003775548 7 6 0.000557350 -0.002505373 0.001699117 8 6 0.000240599 0.001719488 -0.001257159 9 1 -0.000361931 -0.000017203 -0.000334277 10 1 -0.000173420 -0.000641351 0.000856374 11 1 -0.000151479 0.000052417 -0.000146902 12 6 0.000385729 0.000092236 -0.000999009 13 6 -0.000099585 0.000171889 0.000440835 14 1 0.000033260 0.000023316 0.000061157 15 1 -0.000070129 -0.000219534 -0.000070655 16 1 0.000155974 -0.000190970 -0.000129135 17 6 -0.000711659 0.000751373 0.000785185 18 1 -0.000093766 0.000143345 0.000066692 19 1 -0.000388371 0.000555893 0.000210964 20 1 0.000070306 -0.000223606 -0.000195767 21 1 0.000501120 -0.000185579 -0.000426283 22 1 -0.000854067 0.000490106 0.000121508 23 6 -0.002005149 0.001368986 0.002966590 24 6 -0.000791469 -0.001106179 -0.000437271 25 1 0.000747855 0.000287751 -0.000091101 26 1 0.000377621 0.000084137 -0.000007883 27 1 -0.000107187 0.000358148 -0.000926274 28 6 -0.000165451 -0.000166103 0.000548769 29 6 0.001082985 0.000072113 0.000408160 30 1 -0.000018751 -0.000120900 0.000294952 31 1 -0.000041354 0.000057823 -0.000360542 32 1 0.000260927 0.000616057 -0.000077819 33 6 -0.000373157 0.000769850 0.000195803 34 1 -0.000073799 -0.000000711 -0.000063961 35 1 0.000232946 0.001353871 0.000191247 36 1 -0.000399172 0.000256833 0.000355735 37 1 -0.000308260 0.000508684 -0.000237617 38 1 0.000402867 0.000643413 -0.000700220 39 1 -0.000907351 -0.002016977 -0.000778073 40 1 0.000215034 0.000077874 -0.000096474 41 1 -0.000224834 -0.000248709 -0.000275512 42 1 -0.000205167 -0.000324717 0.000176621 43 1 0.000043643 0.000119623 0.000027958 44 1 -0.000051781 0.000018725 0.000010490 45 1 0.000008587 -0.000017535 -0.000012852 46 1 0.000000068 0.000003597 -0.000000162 47 1 0.000019491 0.000014604 -0.000042169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775548 RMS 0.000818820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004377754 RMS 0.000820316 Search for a local minimum. Step number 16 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 ITU= 0 1 1 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00222 0.00227 0.00237 0.00237 Eigenvalues --- 0.00238 0.00238 0.00240 0.00250 0.00265 Eigenvalues --- 0.00337 0.00454 0.00534 0.01377 0.01565 Eigenvalues --- 0.01869 0.02025 0.03173 0.03312 0.03417 Eigenvalues --- 0.03436 0.03513 0.03657 0.04398 0.04646 Eigenvalues --- 0.04663 0.04903 0.04955 0.05025 0.05053 Eigenvalues --- 0.05123 0.05185 0.05227 0.05287 0.05311 Eigenvalues --- 0.05346 0.05362 0.05385 0.05391 0.05400 Eigenvalues --- 0.05439 0.05443 0.05463 0.05490 0.05501 Eigenvalues --- 0.05727 0.05772 0.06218 0.08253 0.10012 Eigenvalues --- 0.12165 0.13277 0.14808 0.15192 0.15258 Eigenvalues --- 0.15833 0.15957 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16019 0.16027 Eigenvalues --- 0.16035 0.16084 0.16092 0.16114 0.16531 Eigenvalues --- 0.16833 0.16944 0.17580 0.18200 0.19250 Eigenvalues --- 0.20484 0.21297 0.21493 0.21859 0.21995 Eigenvalues --- 0.22400 0.23220 0.25737 0.26565 0.27652 Eigenvalues --- 0.27860 0.28040 0.28333 0.28398 0.28518 Eigenvalues --- 0.28534 0.28553 0.28639 0.30121 0.31036 Eigenvalues --- 0.32067 0.33215 0.34006 0.34479 0.34726 Eigenvalues --- 0.34746 0.34800 0.34807 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34827 Eigenvalues --- 0.34849 0.34931 0.34962 0.35060 0.35130 Eigenvalues --- 0.35361 0.36370 0.41604 0.44978 0.65150 RFO step: Lambda=-7.37661453D-04 EMin= 2.65336594D-04 Quartic linear search produced a step of -0.42235. Iteration 1 RMS(Cart)= 0.16451777 RMS(Int)= 0.00521975 Iteration 2 RMS(Cart)= 0.00973538 RMS(Int)= 0.00006431 Iteration 3 RMS(Cart)= 0.00003475 RMS(Int)= 0.00006256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89731 -0.00052 -0.00085 0.00052 -0.00034 2.89698 R2 2.07049 -0.00000 0.00000 -0.00005 -0.00005 2.07044 R3 2.07308 -0.00000 -0.00001 -0.00001 -0.00002 2.07306 R4 2.07300 0.00001 0.00002 -0.00004 -0.00003 2.07297 R5 2.89619 -0.00037 -0.00079 0.00061 -0.00018 2.89600 R6 2.07419 0.00011 0.00017 -0.00010 0.00007 2.07426 R7 2.07476 -0.00004 -0.00006 0.00011 0.00005 2.07481 R8 2.84904 -0.00116 -0.00160 0.00057 -0.00104 2.84800 R9 2.08258 0.00029 0.00060 -0.00048 0.00012 2.08271 R10 2.08288 0.00032 0.00044 -0.00036 0.00008 2.08296 R11 2.55078 -0.00053 -0.00084 0.00074 -0.00010 2.55068 R12 2.06176 -0.00019 0.00030 -0.00039 -0.00010 2.06167 R13 2.94970 0.00130 0.00173 -0.00437 -0.00264 2.94706 R14 2.06349 -0.00188 -0.00116 0.00021 -0.00095 2.06253 R15 3.03283 0.00050 0.00123 -0.00220 -0.00097 3.03186 R16 3.03035 0.00358 0.00520 -0.00274 0.00246 3.03281 R17 2.92731 0.00050 0.00472 -0.00931 -0.00459 2.92272 R18 2.94060 0.00024 -0.00173 0.00451 0.00278 2.94338 R19 2.08190 -0.00041 -0.00070 -0.00018 -0.00088 2.08103 R20 2.07350 -0.00036 -0.00023 0.00033 0.00009 2.07359 R21 2.07456 -0.00087 -0.00198 0.00183 -0.00015 2.07442 R22 2.07035 0.00013 0.00019 0.00005 0.00024 2.07059 R23 2.90739 -0.00007 0.00000 -0.00043 -0.00043 2.90696 R24 2.91350 -0.00185 -0.00382 0.00518 0.00136 2.91486 R25 2.07904 0.00005 -0.00002 0.00008 0.00006 2.07910 R26 2.07303 -0.00006 -0.00004 -0.00007 -0.00011 2.07292 R27 2.07536 0.00019 0.00033 -0.00054 -0.00021 2.07515 R28 2.06943 -0.00026 -0.00053 0.00055 0.00002 2.06945 R29 2.07237 -0.00007 0.00006 -0.00018 -0.00012 2.07225 R30 2.07173 -0.00014 -0.00083 0.00081 -0.00002 2.07171 R31 2.07480 0.00015 0.00015 -0.00027 -0.00012 2.07468 R32 2.92725 0.00088 0.00258 -0.00020 0.00239 2.92963 R33 2.95599 0.00328 0.00316 -0.00243 0.00074 2.95673 R34 2.07839 0.00044 0.00044 0.00079 0.00123 2.07962 R35 2.07130 -0.00013 -0.00034 -0.00044 -0.00078 2.07053 R36 2.07533 0.00019 0.00028 -0.00013 0.00014 2.07547 R37 2.07181 -0.00077 -0.00086 0.00081 -0.00005 2.07176 R38 2.90588 -0.00095 -0.00152 0.00101 -0.00052 2.90536 R39 2.90750 -0.00025 -0.00091 0.00102 0.00010 2.90761 R40 2.08170 0.00041 0.00054 -0.00036 0.00018 2.08188 R41 2.07281 0.00008 0.00011 -0.00009 0.00003 2.07284 R42 2.07082 0.00031 0.00071 -0.00085 -0.00014 2.07068 R43 2.07438 -0.00061 -0.00135 0.00126 -0.00009 2.07429 R44 2.07322 -0.00004 -0.00006 0.00001 -0.00004 2.07318 R45 2.07140 -0.00099 -0.00031 -0.00066 -0.00097 2.07043 R46 2.07173 -0.00053 -0.00081 0.00081 -0.00000 2.07173 A1 1.94138 0.00002 0.00007 -0.00018 -0.00011 1.94126 A2 1.94166 0.00001 0.00017 -0.00028 -0.00011 1.94155 A3 1.94261 -0.00006 -0.00022 0.00023 0.00001 1.94262 A4 1.87902 0.00000 0.00002 0.00004 0.00006 1.87908 A5 1.87944 -0.00000 -0.00015 0.00021 0.00006 1.87951 A6 1.87666 0.00003 0.00011 -0.00000 0.00010 1.87676 A7 1.96285 0.00004 0.00027 -0.00033 -0.00006 1.96278 A8 1.91146 -0.00001 0.00016 -0.00042 -0.00026 1.91120 A9 1.91201 -0.00000 -0.00000 0.00011 0.00010 1.91211 A10 1.90928 0.00003 0.00025 0.00039 0.00064 1.90992 A11 1.91007 -0.00004 -0.00046 0.00011 -0.00035 1.90972 A12 1.85505 -0.00002 -0.00024 0.00018 -0.00006 1.85498 A13 2.04196 -0.00017 0.00005 -0.00110 -0.00105 2.04091 A14 1.90992 0.00026 0.00028 -0.00020 0.00009 1.91001 A15 1.90843 0.00015 0.00101 -0.00010 0.00092 1.90935 A16 1.88795 -0.00025 -0.00279 0.00113 -0.00166 1.88629 A17 1.88066 0.00015 0.00236 -0.00061 0.00176 1.88242 A18 1.82212 -0.00014 -0.00107 0.00113 0.00005 1.82217 A19 2.22780 0.00001 0.00035 -0.00038 -0.00002 2.22778 A20 1.97993 0.00008 0.00050 0.00038 0.00088 1.98081 A21 2.07529 -0.00008 -0.00079 -0.00015 -0.00093 2.07436 A22 2.17435 0.00199 0.00616 -0.01197 -0.00589 2.16845 A23 2.03347 -0.00203 -0.00413 0.00522 0.00100 2.03448 A24 2.07490 0.00005 -0.00205 0.00608 0.00395 2.07885 A25 2.10381 -0.00073 -0.00667 0.01685 0.01044 2.11425 A26 2.07073 0.00368 -0.00183 0.01162 0.01005 2.08078 A27 2.10696 -0.00294 0.00920 -0.02932 -0.01989 2.08707 A28 1.89577 0.00087 -0.01095 0.01481 0.00368 1.89945 A29 1.98905 -0.00081 0.01675 -0.03771 -0.02078 1.96827 A30 1.90604 0.00034 -0.00042 0.01463 0.01437 1.92041 A31 1.97545 -0.00069 -0.00895 0.01255 0.00343 1.97888 A32 1.85449 -0.00007 -0.00005 0.00393 0.00383 1.85832 A33 1.83657 0.00043 0.00310 -0.00577 -0.00248 1.83409 A34 1.94339 0.00028 0.00286 -0.00533 -0.00247 1.94093 A35 1.94559 0.00074 0.00049 0.00343 0.00392 1.94952 A36 1.94869 -0.00014 -0.00182 0.00172 -0.00010 1.94859 A37 1.87587 -0.00051 -0.00015 -0.00139 -0.00153 1.87434 A38 1.86767 -0.00016 -0.00127 -0.00015 -0.00142 1.86625 A39 1.87872 -0.00027 -0.00022 0.00167 0.00145 1.88016 A40 1.97685 -0.00010 -0.00214 0.00297 0.00083 1.97768 A41 1.93038 -0.00045 0.00126 -0.00450 -0.00324 1.92714 A42 1.89024 0.00034 0.00053 0.00145 0.00198 1.89222 A43 1.90352 0.00056 0.00116 -0.00212 -0.00097 1.90255 A44 1.86917 0.00006 0.00203 -0.00148 0.00054 1.86971 A45 1.89088 -0.00041 -0.00292 0.00396 0.00104 1.89192 A46 1.93071 -0.00013 0.00016 -0.00210 -0.00194 1.92877 A47 1.93691 0.00013 -0.00046 0.00113 0.00067 1.93758 A48 1.96006 0.00011 0.00109 -0.00042 0.00067 1.96073 A49 1.87663 -0.00005 -0.00047 0.00075 0.00028 1.87690 A50 1.87533 -0.00003 -0.00069 0.00057 -0.00011 1.87522 A51 1.88087 -0.00005 0.00030 0.00015 0.00045 1.88132 A52 1.94275 -0.00014 0.00008 -0.00069 -0.00060 1.94215 A53 1.96683 -0.00102 -0.00525 0.00697 0.00173 1.96856 A54 1.92381 0.00057 0.00389 -0.00407 -0.00019 1.92362 A55 1.88054 0.00043 -0.00118 0.00250 0.00134 1.88188 A56 1.87752 -0.00009 -0.00018 0.00037 0.00020 1.87772 A57 1.86856 0.00031 0.00280 -0.00538 -0.00259 1.86597 A58 1.90705 -0.00200 0.00031 -0.00754 -0.00733 1.89972 A59 2.04295 0.00438 0.00973 0.00697 0.01672 2.05967 A60 1.89329 -0.00066 0.00170 -0.00398 -0.00229 1.89100 A61 1.92445 -0.00075 -0.00710 0.00699 -0.00008 1.92437 A62 1.85972 0.00034 -0.00441 -0.00040 -0.00480 1.85492 A63 1.82630 -0.00156 -0.00152 -0.00260 -0.00402 1.82228 A64 1.94376 0.00097 0.00632 -0.00596 0.00037 1.94413 A65 1.93101 0.00004 -0.00080 -0.00052 -0.00131 1.92970 A66 1.95778 0.00065 0.00192 -0.00121 0.00072 1.95850 A67 1.87406 -0.00052 -0.00222 0.00095 -0.00127 1.87279 A68 1.87232 -0.00073 -0.00289 0.00533 0.00246 1.87478 A69 1.88132 -0.00051 -0.00287 0.00187 -0.00101 1.88031 A70 1.95526 -0.00009 0.00567 -0.00333 0.00232 1.95758 A71 2.01234 0.00329 0.00242 0.00497 0.00740 2.01973 A72 1.84151 -0.00117 -0.00376 -0.00019 -0.00396 1.83755 A73 1.91807 -0.00217 -0.00225 0.00155 -0.00069 1.91738 A74 1.86791 0.00044 -0.00351 0.00017 -0.00336 1.86455 A75 1.85890 -0.00043 0.00056 -0.00364 -0.00306 1.85584 A76 1.93355 0.00007 -0.00168 0.00092 -0.00075 1.93279 A77 1.94774 -0.00025 -0.00044 0.00068 0.00024 1.94798 A78 1.94568 0.00016 0.00192 -0.00125 0.00068 1.94636 A79 1.87855 0.00015 0.00021 -0.00029 -0.00008 1.87847 A80 1.87623 -0.00025 -0.00144 0.00180 0.00036 1.87659 A81 1.87890 0.00013 0.00140 -0.00186 -0.00046 1.87844 A82 1.92210 -0.00044 -0.00092 -0.00123 -0.00216 1.91994 A83 1.94560 0.00066 0.00094 -0.00058 0.00036 1.94596 A84 1.95750 0.00034 0.00134 0.00026 0.00160 1.95909 A85 1.87813 -0.00042 -0.00093 0.00018 -0.00075 1.87738 A86 1.87352 -0.00008 -0.00028 0.00001 -0.00027 1.87325 A87 1.88371 -0.00010 -0.00028 0.00143 0.00116 1.88486 D1 -3.14127 -0.00004 0.00023 0.00081 0.00104 -3.14023 D2 -1.01447 0.00001 0.00085 0.00078 0.00163 -1.01284 D3 1.01372 -0.00001 0.00064 0.00082 0.00146 1.01518 D4 -1.04655 -0.00002 0.00042 0.00055 0.00097 -1.04558 D5 1.08025 0.00003 0.00104 0.00052 0.00156 1.08181 D6 3.10844 0.00001 0.00084 0.00056 0.00139 3.10984 D7 1.04602 -0.00002 0.00052 0.00051 0.00103 1.04705 D8 -3.11037 0.00004 0.00114 0.00048 0.00162 -3.10875 D9 -1.08218 0.00002 0.00094 0.00052 0.00145 -1.08072 D10 3.13749 0.00018 0.00515 0.00260 0.00774 -3.13795 D11 -0.99153 -0.00008 0.00165 0.00313 0.00478 -0.98675 D12 0.99442 -0.00002 0.00107 0.00432 0.00539 0.99981 D13 1.00946 0.00015 0.00458 0.00308 0.00766 1.01713 D14 -3.11956 -0.00011 0.00108 0.00362 0.00470 -3.11485 D15 -1.13361 -0.00005 0.00051 0.00481 0.00531 -1.12830 D16 -1.01640 0.00017 0.00499 0.00259 0.00758 -1.00882 D17 1.13776 -0.00008 0.00149 0.00313 0.00462 1.14238 D18 3.12371 -0.00003 0.00091 0.00431 0.00523 3.12894 D19 -0.01542 0.00005 -0.00113 -0.01725 -0.01838 -0.03379 D20 -3.13703 -0.00023 -0.00696 -0.00765 -0.01461 3.13155 D21 -2.18078 0.00005 0.00078 -0.01712 -0.01634 -2.19712 D22 0.98079 -0.00024 -0.00505 -0.00752 -0.01257 0.96822 D23 2.14190 0.00026 0.00222 -0.01868 -0.01646 2.12544 D24 -0.97972 -0.00003 -0.00361 -0.00908 -0.01269 -0.99241 D25 -3.09859 -0.00072 -0.00261 0.02505 0.02243 -3.07617 D26 0.00973 -0.00012 -0.00311 0.00113 -0.00198 0.00776 D27 0.02206 -0.00041 0.00351 0.01500 0.01850 0.04056 D28 3.13039 0.00018 0.00301 -0.00893 -0.00590 3.12448 D29 -0.11223 -0.00022 0.00058 -0.13546 -0.13462 -0.24684 D30 3.09132 -0.00039 -0.02720 -0.11877 -0.14626 2.94505 D31 3.06336 -0.00080 0.00112 -0.11098 -0.10958 2.95378 D32 -0.01628 -0.00096 -0.02666 -0.09430 -0.12122 -0.13750 D33 1.88721 0.00063 -0.08116 0.25306 0.17190 2.05911 D34 -2.17618 -0.00020 -0.08955 0.25317 0.16380 -2.01239 D35 -0.12826 0.00006 -0.07503 0.23241 0.15736 0.02910 D36 -1.31763 0.00104 -0.05277 0.23753 0.18466 -1.13297 D37 0.90217 0.00021 -0.06116 0.23764 0.17656 1.07872 D38 2.95009 0.00047 -0.04664 0.21688 0.17012 3.12021 D39 1.06379 0.00039 -0.02121 0.10581 0.08442 1.14821 D40 -1.13860 -0.00032 -0.01954 0.09721 0.07754 -1.06106 D41 3.08466 -0.00065 -0.02536 0.09907 0.07358 -3.12495 D42 -2.01573 0.00014 -0.04908 0.12083 0.07186 -1.94387 D43 2.06506 -0.00057 -0.04741 0.11224 0.06499 2.13004 D44 0.00513 -0.00090 -0.05322 0.11409 0.06103 0.06616 D45 -0.83873 -0.00075 0.01132 -0.05950 -0.04825 -0.88698 D46 1.25602 -0.00071 0.01343 -0.06256 -0.04921 1.20681 D47 -2.92516 -0.00065 0.01223 -0.05686 -0.04471 -2.96987 D48 -3.06628 0.00015 0.00452 -0.03089 -0.02629 -3.09257 D49 -0.97153 0.00020 0.00662 -0.03395 -0.02725 -0.99878 D50 1.13047 0.00026 0.00543 -0.02826 -0.02275 1.10773 D51 1.20991 0.00004 0.00543 -0.03287 -0.02743 1.18247 D52 -2.97853 0.00009 0.00754 -0.03593 -0.02840 -3.00693 D53 -0.87652 0.00015 0.00634 -0.03023 -0.02389 -0.90042 D54 -2.98234 -0.00006 -0.03644 0.05640 0.01987 -2.96247 D55 1.15789 -0.00038 -0.03736 0.06041 0.02296 1.18086 D56 -0.91174 0.00018 -0.03486 0.05733 0.02238 -0.88936 D57 -0.80447 -0.00013 -0.04535 0.05596 0.01067 -0.79380 D58 -2.94742 -0.00045 -0.04626 0.05997 0.01377 -2.93366 D59 1.26613 0.00012 -0.04377 0.05689 0.01318 1.27931 D60 1.21322 -0.00030 -0.04808 0.06355 0.01550 1.22872 D61 -0.92974 -0.00062 -0.04899 0.06756 0.01860 -0.91113 D62 -2.99937 -0.00006 -0.04650 0.06449 0.01802 -2.98135 D63 -3.06995 0.00020 -0.00194 0.00189 -0.00005 -3.07001 D64 -0.98844 0.00014 -0.00273 0.00219 -0.00054 -0.98898 D65 1.11810 0.00025 -0.00191 0.00289 0.00098 1.11908 D66 -0.91220 -0.00004 -0.00095 -0.00344 -0.00438 -0.91658 D67 1.16932 -0.00010 -0.00174 -0.00313 -0.00487 1.16445 D68 -3.00733 0.00001 -0.00092 -0.00243 -0.00335 -3.01068 D69 1.13049 -0.00020 -0.00268 -0.00068 -0.00336 1.12713 D70 -3.07118 -0.00026 -0.00347 -0.00038 -0.00385 -3.07502 D71 -0.96464 -0.00016 -0.00265 0.00032 -0.00233 -0.96697 D72 -3.07836 0.00019 -0.01350 0.01674 0.00324 -3.07513 D73 -0.96335 -0.00009 -0.01863 0.02441 0.00577 -0.95758 D74 1.12293 0.00002 -0.01589 0.01938 0.00350 1.12643 D75 1.01974 0.00023 -0.01247 0.01755 0.00508 1.02482 D76 3.13476 -0.00005 -0.01760 0.02523 0.00761 -3.14081 D77 -1.06215 0.00006 -0.01486 0.02020 0.00534 -1.05681 D78 -1.00912 0.00009 -0.01390 0.01829 0.00439 -1.00473 D79 1.10590 -0.00019 -0.01903 0.02597 0.00692 1.11282 D80 -3.09101 -0.00008 -0.01629 0.02093 0.00465 -3.08636 D81 1.04477 -0.00163 -0.01591 0.02401 0.00812 1.05289 D82 3.12771 -0.00163 -0.01510 0.02098 0.00590 3.13361 D83 -1.05404 -0.00182 -0.01801 0.02219 0.00420 -1.04984 D84 -2.96972 0.00199 -0.00836 0.03268 0.02432 -2.94541 D85 -0.88679 0.00199 -0.00755 0.02964 0.02210 -0.86469 D86 1.21465 0.00180 -0.01047 0.03085 0.02040 1.23504 D87 -0.99744 -0.00001 -0.01568 0.03278 0.01707 -0.98037 D88 1.08550 -0.00001 -0.01486 0.02974 0.01485 1.10035 D89 -3.09625 -0.00020 -0.01778 0.03095 0.01315 -3.08310 D90 -1.16632 -0.00003 -0.01037 0.00959 -0.00074 -1.16705 D91 1.04464 -0.00034 -0.00629 0.01305 0.00679 1.05143 D92 3.09042 0.00017 -0.00681 0.01119 0.00441 3.09484 D93 2.92309 -0.00018 -0.01236 0.00810 -0.00429 2.91880 D94 -1.14913 -0.00048 -0.00829 0.01157 0.00324 -1.14590 D95 0.89665 0.00003 -0.00880 0.00970 0.00086 0.89751 D96 0.92947 0.00059 -0.00340 0.00677 0.00338 0.93285 D97 3.14043 0.00028 0.00068 0.01023 0.01091 -3.13185 D98 -1.09697 0.00079 0.00016 0.00837 0.00853 -1.08844 D99 -3.00559 0.00116 0.01166 -0.01048 0.00118 -3.00442 D100 -0.91268 0.00123 0.01051 -0.00978 0.00073 -0.91195 D101 1.18896 0.00132 0.01333 -0.01254 0.00078 1.18974 D102 1.01659 -0.00140 0.00567 -0.01577 -0.01011 1.00648 D103 3.10950 -0.00133 0.00451 -0.01507 -0.01056 3.09895 D104 -1.07204 -0.00124 0.00733 -0.01784 -0.01051 -1.08254 D105 -0.99520 -0.00003 0.00802 -0.01236 -0.00434 -0.99954 D106 1.09772 0.00004 0.00687 -0.01166 -0.00479 1.09293 D107 -3.08383 0.00013 0.00969 -0.01443 -0.00473 -3.08856 D108 3.00622 -0.00026 0.00277 -0.01615 -0.01339 2.99283 D109 -1.19360 -0.00065 0.00161 -0.01712 -0.01552 -1.20912 D110 0.92096 -0.00008 0.00288 -0.01550 -0.01264 0.90832 D111 -1.04725 0.00042 0.01064 -0.01528 -0.00464 -1.05189 D112 1.03612 0.00003 0.00947 -0.01625 -0.00677 1.02935 D113 -3.13251 0.00060 0.01074 -0.01464 -0.00389 -3.13639 D114 0.97025 -0.00039 0.00570 -0.01629 -0.01058 0.95967 D115 3.05362 -0.00078 0.00454 -0.01725 -0.01271 3.04091 D116 -1.11501 -0.00021 0.00581 -0.01564 -0.00983 -1.12483 Item Value Threshold Converged? Maximum Force 0.004378 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.582299 0.001800 NO RMS Displacement 0.167190 0.001200 NO Predicted change in Energy=-6.198044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325977 -0.713845 -0.444938 2 6 0 -0.378018 0.164649 -1.485501 3 6 0 -1.749227 -0.389006 -1.887754 4 6 0 -2.528670 0.395572 -2.911595 5 6 0 -2.179124 1.559257 -3.499397 6 5 0 -3.087242 2.348865 -4.491332 7 6 0 -4.382237 1.669285 -5.151054 8 6 0 -5.638876 2.453571 -4.706269 9 1 0 -5.661947 2.581444 -3.616694 10 1 0 -5.672286 3.454872 -5.154936 11 1 0 -6.560921 1.931806 -4.985858 12 6 0 -4.262658 1.518474 -6.696685 13 6 0 -5.581494 1.104697 -7.371829 14 1 0 -5.428770 0.941286 -8.445725 15 1 0 -5.965045 0.168062 -6.945835 16 1 0 -6.361401 1.865757 -7.263260 17 6 0 -3.170802 0.489205 -7.054037 18 1 0 -3.027923 0.421164 -8.139145 19 1 0 -2.200363 0.725287 -6.601943 20 1 0 -3.456814 -0.507731 -6.693983 21 1 0 -3.973752 2.492199 -7.119602 22 1 0 -4.504221 0.642748 -4.771513 23 6 0 -2.677081 3.843171 -4.909066 24 6 0 -1.355655 3.792123 -5.718167 25 1 0 -1.467651 3.193518 -6.629010 26 1 0 -1.052601 4.801871 -6.026089 27 1 0 -0.531824 3.358113 -5.139484 28 6 0 -2.579335 4.921319 -3.779408 29 6 0 -3.949473 5.233820 -3.155850 30 1 0 -3.878367 6.086017 -2.468906 31 1 0 -4.693011 5.485110 -3.920498 32 1 0 -4.335899 4.380042 -2.584354 33 6 0 -1.553142 4.634394 -2.669448 34 1 0 -1.452560 5.509798 -2.015898 35 1 0 -1.863089 3.789299 -2.044838 36 1 0 -0.558049 4.411168 -3.071762 37 1 0 -2.241263 5.840575 -4.283775 38 1 0 -3.443864 4.233925 -5.594947 39 1 0 -1.216719 1.983603 -3.207915 40 1 0 -3.490503 -0.053447 -3.163609 41 1 0 -1.633364 -1.419152 -2.261978 42 1 0 -2.379890 -0.492839 -0.989729 43 1 0 -0.496945 1.180569 -1.087250 44 1 0 0.254885 0.256007 -2.378005 45 1 0 1.302478 -0.299238 -0.171157 46 1 0 -0.269269 -0.797488 0.472740 47 1 0 0.490031 -1.729304 -0.826078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533014 0.000000 3 C 2.548276 1.532500 0.000000 4 C 3.932456 2.590825 1.507098 0.000000 5 C 4.557657 3.040508 2.564748 1.349762 0.000000 6 B 6.115845 4.598447 4.008097 2.573505 1.559518 7 C 7.070652 5.633292 4.671020 3.173836 2.755683 8 C 7.985670 6.579448 5.581544 4.138792 3.771766 9 H 7.534865 6.188924 5.207896 3.884923 3.631623 10 H 8.691458 7.233228 6.390639 4.926887 4.305386 11 H 8.663069 7.321449 6.175500 4.787653 4.642036 12 C 8.069892 6.639255 5.751664 4.312138 3.816469 13 C 9.283702 7.912566 6.855107 5.451264 5.174793 14 H 9.993456 8.634696 7.636471 6.271760 5.950483 15 H 9.089355 7.812178 6.608148 5.304293 5.305333 16 H 9.892667 8.489825 7.433180 5.982328 5.634895 17 C 7.573307 6.238074 5.429789 4.192961 3.842382 18 H 8.469811 7.166503 6.432054 5.251398 4.852111 19 H 6.808980 5.460149 4.865054 3.719565 3.212749 20 H 7.307704 6.087639 5.101939 3.997982 4.013765 21 H 8.562565 7.077420 6.373546 4.918478 4.146921 22 H 6.624984 5.296414 4.119536 2.724554 2.804345 23 C 7.050758 5.526121 5.282098 3.987212 2.729724 24 C 7.137127 5.659487 5.684083 4.559536 3.253726 25 H 7.531755 6.067703 5.949224 4.772152 3.601594 26 H 7.966985 6.525016 6.675051 5.594133 4.262367 27 H 6.273390 4.855250 5.108494 4.210407 2.939279 28 C 7.163421 5.721338 5.697980 4.608476 3.397357 29 C 7.810456 6.421981 6.169710 5.048464 4.093235 30 H 8.246883 6.948534 6.840826 5.865051 4.943774 31 H 8.700390 7.270190 6.877728 5.621890 4.680734 32 H 7.228961 5.885732 5.469912 4.387388 3.666853 33 C 6.089597 4.770876 5.087636 4.356363 3.246095 34 H 6.660694 5.477826 5.907649 5.302415 4.281990 35 H 5.256424 3.956814 4.182806 3.565340 2.681176 36 H 5.826445 4.536690 5.085514 4.475938 3.308195 37 H 8.017967 6.596828 6.692584 5.622592 4.353021 38 H 8.075563 6.545682 6.163324 4.771887 3.625568 39 H 4.158146 2.641727 2.766887 2.081073 1.091446 40 H 4.732105 3.542764 2.184593 1.090987 2.105536 41 H 2.763713 2.165002 1.102120 2.125276 3.271082 42 H 2.768999 2.164618 1.102255 2.122493 3.248051 43 H 2.163000 1.097653 2.161616 2.841191 2.965060 44 H 2.163888 1.097941 2.161679 2.837671 2.979997 45 H 1.095632 2.183291 3.502523 4.761350 5.162629 46 H 1.097017 2.184547 2.815860 4.240520 4.997966 47 H 1.096968 2.185270 2.817416 4.239933 5.008558 6 7 8 9 10 6 B 0.000000 7 C 1.604393 0.000000 8 C 2.562810 1.546635 0.000000 9 H 2.729138 2.196351 1.097296 0.000000 10 H 2.888957 2.202853 1.097735 1.768947 0.000000 11 H 3.533403 2.200652 1.095707 1.762042 1.771437 12 C 2.633388 1.557568 2.594251 3.546021 2.848452 13 C 4.008305 2.586274 2.987969 4.035876 3.232055 14 H 4.806376 3.532714 4.039143 5.105295 4.148097 15 H 4.366032 2.824922 3.216456 4.123040 3.754483 16 H 4.317069 2.901224 2.721354 3.781387 2.728588 17 C 3.167455 2.545880 3.932192 4.732715 4.319628 18 H 4.126268 3.510079 4.767849 5.661931 5.010144 19 H 2.806642 2.785101 4.289979 4.933518 4.647441 20 H 3.626072 2.824258 4.181113 4.886238 4.793663 21 H 2.777453 2.172378 2.932286 3.889516 2.769777 22 H 2.235435 1.101231 2.137938 2.536234 3.069109 23 C 1.604894 2.773427 3.277857 3.488783 3.030261 24 C 2.566420 3.740088 4.600178 4.942276 4.366265 25 H 2.811793 3.605892 4.652265 5.200078 4.463200 26 H 3.537298 4.654596 5.318868 5.655224 4.890276 27 H 2.822914 4.204516 5.204598 5.407427 5.141395 28 C 2.717043 3.963281 4.038519 3.873498 3.689022 29 C 3.293921 4.107802 3.603841 3.190618 3.182623 30 H 4.322313 5.191853 4.615176 4.096414 4.166033 31 H 3.569366 4.021364 3.271441 3.076103 2.569958 32 H 3.053095 3.733404 3.148264 2.461521 3.041342 33 C 3.300964 4.791036 5.059432 4.689793 4.953410 34 H 4.334912 5.758625 5.839851 5.371848 5.646448 35 H 3.091721 4.526495 4.808738 4.284971 4.928949 36 H 3.558805 5.144492 5.684946 5.449277 5.604422 37 H 3.598721 4.768187 4.816022 4.771584 4.268772 38 H 2.213276 2.766760 2.962682 3.400599 2.401332 39 H 2.297702 3.727612 4.692697 4.503839 5.080118 40 H 2.774270 2.777217 3.644234 3.444286 4.586269 41 H 4.613213 5.043958 6.084132 5.836909 6.959756 42 H 4.564740 5.099098 5.754562 5.208076 6.616135 43 H 4.434223 5.643478 6.415395 5.919273 6.964387 44 H 4.473927 5.584807 6.707199 6.476953 7.285290 45 H 6.704178 7.809638 8.736566 8.286934 9.358351 46 H 6.517863 7.391113 8.137826 7.564498 8.885151 47 H 6.546941 7.348117 8.373519 8.013546 9.142693 11 12 13 14 15 11 H 0.000000 12 C 2.894786 0.000000 13 C 2.708550 1.538298 0.000000 14 H 3.772741 2.179932 1.096942 0.000000 15 H 2.703215 2.187193 1.098120 1.770632 0.000000 16 H 2.287079 2.201439 1.095104 1.767108 1.772012 17 C 4.225087 1.542480 2.508238 2.690649 2.814717 18 H 4.970647 2.193023 2.752584 2.475598 3.180368 19 H 4.804361 2.211602 3.488370 3.724083 3.821203 20 H 4.301687 2.180574 2.752030 3.009462 2.609857 21 H 3.400051 1.100212 2.138601 2.506195 3.065462 22 H 2.436725 2.128741 2.852289 3.800493 2.662143 23 C 4.329368 3.333745 4.690422 5.338604 5.335313 24 C 5.576006 3.818068 5.273952 5.670724 5.990615 25 H 5.498478 3.259205 4.673185 4.905453 5.429578 26 H 6.297693 4.640567 5.999248 6.317405 6.815440 27 H 6.197415 4.441651 5.963255 6.383757 6.554328 28 C 5.123058 4.787842 6.040285 6.762725 6.639483 29 C 4.590412 5.141925 6.122714 6.971151 6.639911 30 H 5.548748 6.235723 7.193945 8.037063 7.708392 31 H 4.153318 4.860722 5.647044 6.454871 6.248339 32 H 4.088007 5.010509 5.932900 6.882956 6.278328 33 C 6.143906 5.767935 7.127325 7.875590 7.596084 34 H 6.907824 6.762920 8.070874 8.833133 8.555755 35 H 5.845469 5.705634 7.029257 7.861083 7.345691 36 H 6.770928 5.935645 7.393128 8.040118 7.889741 37 H 5.867779 5.346842 6.566716 7.175309 7.289068 38 H 3.922598 3.042683 4.185551 4.786257 4.971166 39 H 5.632429 4.654633 6.096057 6.801650 6.309900 40 H 4.085252 3.943322 4.839696 5.713766 4.525224 41 H 6.552042 5.933756 6.933118 7.629908 6.574285 42 H 6.271281 6.337156 7.316665 8.181947 6.983217 43 H 7.248124 6.764654 8.084202 8.861564 8.077642 44 H 7.487617 6.375972 7.727993 8.342109 7.717535 45 H 9.486408 8.766832 10.060307 10.738579 9.946432 46 H 8.765285 8.527104 9.663090 10.449058 9.402628 47 H 8.967910 8.221931 9.367061 10.011157 9.095022 16 17 18 19 20 16 H 0.000000 17 C 3.481176 0.000000 18 H 3.737124 1.096587 0.000000 19 H 4.364888 1.096301 1.772099 0.000000 20 H 3.793962 1.097872 1.770674 1.762802 0.000000 21 H 2.472637 2.158938 2.494644 2.556337 3.073754 22 H 3.339710 2.647922 3.683680 2.943646 2.473167 23 C 4.798605 4.011702 4.718753 3.579706 4.766997 24 C 5.581728 3.998572 4.474480 3.301526 4.884243 25 H 5.110187 3.224079 3.521492 2.574833 4.202408 26 H 6.191503 4.913506 5.249523 4.274050 5.866702 27 H 6.381341 4.342851 4.884070 3.443048 5.090852 28 C 5.981446 5.542261 6.281713 5.071194 6.224090 29 C 5.833700 6.189795 6.988858 5.938166 6.762138 30 H 6.852874 7.269689 8.060113 6.973889 7.842608 31 H 5.201663 6.090587 6.798018 6.004944 6.718225 32 H 5.684755 6.039381 6.945446 5.835989 6.446097 33 C 7.203319 6.246922 7.060019 5.582520 6.801639 34 H 8.056709 7.317210 8.116041 6.669526 7.881128 35 H 7.153094 6.139447 7.059869 5.501739 6.528321 36 H 7.597807 6.169829 6.906431 5.361446 6.761575 37 H 6.453839 6.097176 6.697217 5.616204 6.898380 38 H 4.111387 4.028205 4.602510 3.856278 4.867376 39 H 6.551905 4.565558 5.480757 3.751045 4.835022 40 H 5.360273 3.941079 5.019481 3.754069 3.559642 41 H 7.626125 5.382320 6.314479 4.873952 4.878353 42 H 7.795677 6.194011 7.236677 5.745695 5.805041 43 H 8.544262 6.574956 7.530721 5.789711 6.560993 44 H 8.380468 5.801292 6.632861 4.908169 5.743490 45 H 10.663965 8.246570 9.097262 7.394225 8.077226 46 H 10.200620 8.168650 9.124683 7.489934 7.848969 47 H 10.064983 7.557179 8.395323 6.828166 7.176498 21 22 23 24 25 21 H 0.000000 22 H 3.035686 0.000000 23 C 2.897059 3.687828 0.000000 24 C 3.241643 4.552822 1.550296 0.000000 25 H 2.648220 4.379210 2.200677 1.095676 0.000000 26 H 3.881169 5.548509 2.192209 1.098294 1.767082 27 H 4.064177 4.825821 2.211448 1.096328 1.766791 28 C 4.359118 4.795376 1.564635 2.555634 3.513028 29 C 4.819585 4.898577 2.574228 3.920695 4.731290 30 H 5.878231 5.943305 3.525312 4.709961 5.611111 31 H 4.439495 4.920197 2.781583 4.151598 4.794828 32 H 4.925807 4.333517 2.905889 4.364434 5.098424 33 C 5.500202 5.390806 2.627767 3.169087 4.214447 34 H 6.442834 6.371361 3.556335 4.082475 5.161994 35 H 5.647176 4.930632 2.978135 3.708213 4.639608 36 H 5.633337 5.715105 2.861574 2.832465 3.868341 37 H 4.717525 5.690015 2.137883 2.652911 3.620153 38 H 2.374649 3.833921 1.100490 2.137988 2.461128 39 H 4.812608 3.879485 2.912828 3.097001 3.637410 40 H 4.729030 2.024270 4.346482 5.086428 5.161755 41 H 6.661276 4.334861 5.982346 6.259373 6.354145 42 H 7.001870 4.483774 5.852393 6.462823 6.798742 43 H 7.085043 5.470038 5.142832 5.385442 5.975394 44 H 6.735330 5.341119 5.279247 5.123928 5.446756 45 H 9.160328 7.467822 7.446088 7.387437 7.847090 46 H 9.065809 6.892844 7.503141 7.782808 8.234021 47 H 8.795163 6.792322 7.599597 7.604291 7.857526 26 27 28 29 30 26 H 0.000000 27 H 1.772489 0.000000 28 C 2.718963 2.913026 0.000000 29 C 4.100819 4.374174 1.537452 0.000000 30 H 4.720968 5.076692 2.182069 1.096900 0.000000 31 H 4.260623 4.829650 2.192120 1.095756 1.769704 32 H 4.775303 4.695105 2.192407 1.097665 1.770032 33 C 3.397886 2.961935 1.538639 2.517598 2.748472 34 H 4.091793 3.903114 2.173914 2.758664 2.534124 35 H 4.187190 3.396325 2.191623 2.770197 3.084817 36 H 3.020808 2.320579 2.201503 3.490786 3.767369 37 H 2.351059 3.133215 1.101685 2.135028 2.456441 38 H 2.495313 3.074812 2.125112 2.684143 3.659395 39 H 3.988944 2.467654 3.288389 4.246712 4.945737 40 H 6.140950 4.929158 5.094873 5.307156 6.190805 41 H 7.294310 5.684689 6.587794 7.101085 7.836480 42 H 7.427016 5.955303 6.093865 6.320624 6.907586 43 H 6.149367 4.600381 5.057398 5.712084 6.116078 44 H 5.973519 4.227025 5.635767 6.562034 7.147101 45 H 8.114675 6.436237 7.439232 8.191832 8.537698 46 H 8.614013 6.988205 7.491457 7.942748 8.310326 47 H 8.489763 6.747701 7.897718 8.580334 9.102803 31 32 33 34 35 31 H 0.000000 32 H 1.770305 0.000000 33 C 3.485343 2.795652 0.000000 34 H 3.758807 3.148513 1.097077 0.000000 35 H 3.795040 2.599009 1.095623 1.769036 0.000000 36 H 4.355641 3.809289 1.096311 1.766915 1.773252 37 H 2.503875 3.067358 2.129421 2.423785 3.059998 38 H 2.435079 3.143365 3.506244 4.289842 3.911498 39 H 4.985271 3.982591 2.725770 3.729689 2.243007 40 H 5.717911 4.550391 5.096412 6.034911 4.320512 41 H 7.731814 6.406112 6.067774 6.935676 5.218035 42 H 7.048106 5.487601 5.458340 6.159920 4.440387 43 H 6.645550 5.216849 3.943071 4.529659 3.096578 44 H 7.362369 6.174589 4.745964 5.536137 4.132912 45 H 9.135760 7.714303 6.223885 6.688663 5.499784 46 H 8.851049 7.258797 6.405234 6.882976 5.469651 47 H 9.406759 7.981557 6.933197 7.589067 6.121889 36 37 38 39 40 36 H 0.000000 37 H 2.519006 0.000000 38 H 3.837423 2.397237 0.000000 39 H 2.519019 4.133206 3.965103 0.000000 40 H 5.342332 6.128202 4.929009 3.053134 0.000000 41 H 5.983702 7.560478 6.807633 3.556281 2.475289 42 H 5.630564 7.140174 6.684487 3.522226 2.480379 43 H 3.791937 5.914057 6.190852 2.379109 3.846486 44 H 4.290399 6.407036 6.312947 2.416394 3.839384 45 H 5.836351 8.195671 8.514389 4.558467 5.655780 46 H 6.306900 8.401016 8.497647 4.709496 4.914569 47 H 6.621704 8.758921 8.589397 4.729886 4.910927 41 42 43 44 45 41 H 0.000000 42 H 1.741831 0.000000 43 H 3.070828 2.520970 0.000000 44 H 2.526877 3.070850 1.756733 0.000000 45 H 3.774242 3.777218 2.503393 2.505179 0.000000 46 H 3.118638 2.585798 2.529450 3.084045 1.770097 47 H 2.582016 3.129229 3.083779 2.530855 1.770333 46 47 46 H 0.000000 47 H 1.769674 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.453405 -1.061713 -0.050450 2 6 0 3.983467 -0.646932 -0.182244 3 6 0 3.053276 -1.504973 0.682086 4 6 0 1.581417 -1.186011 0.625174 5 6 0 0.977520 -0.202591 -0.074862 6 5 0 -0.549053 0.109825 -0.011091 7 6 0 -1.581993 -0.929538 0.642236 8 6 0 -2.258448 -0.261147 1.861966 9 1 0 -1.513350 0.171808 2.541257 10 1 0 -2.934829 0.548244 1.557964 11 1 0 -2.841834 -0.981802 2.445827 12 6 0 -2.597302 -1.500982 -0.391503 13 6 0 -3.742516 -2.297809 0.256502 14 1 0 -4.387397 -2.739048 -0.513378 15 1 0 -3.351843 -3.119335 0.871593 16 1 0 -4.374941 -1.672713 0.895680 17 6 0 -1.874620 -2.401499 -1.414267 18 1 0 -2.564725 -2.757569 -2.188523 19 1 0 -1.042454 -1.892664 -1.914729 20 1 0 -1.454711 -3.283473 -0.913148 21 1 0 -3.054100 -0.658677 -0.932173 22 1 0 -1.040567 -1.807602 1.027687 23 6 0 -1.099876 1.464221 -0.672824 24 6 0 -0.891928 1.392415 -2.207431 25 1 0 -1.432357 0.545538 -2.644741 26 1 0 -1.267581 2.304319 -2.690716 27 1 0 0.164811 1.282244 -2.477804 28 6 0 -0.563686 2.824781 -0.116535 29 6 0 -1.022273 3.081711 1.328264 30 1 0 -0.753448 4.096422 1.646515 31 1 0 -2.108257 2.978357 1.431401 32 1 0 -0.553451 2.380106 2.030279 33 6 0 0.955724 3.039785 -0.228678 34 1 0 1.209965 4.071417 0.044589 35 1 0 1.506215 2.373988 0.445165 36 1 0 1.324713 2.871371 -1.247197 37 1 0 -1.033313 3.599919 -0.742892 38 1 0 -2.187335 1.511596 -0.510755 39 1 0 1.625444 0.436032 -0.677862 40 1 0 0.970886 -1.836378 1.253287 41 1 0 3.183487 -2.567055 0.418085 42 1 0 3.371975 -1.443228 1.735453 43 1 0 3.873732 0.408205 0.099689 44 1 0 3.674229 -0.718490 -1.233304 45 1 0 6.099885 -0.435163 -0.674875 46 1 0 5.801015 -0.969562 0.985949 47 1 0 5.602397 -2.104247 -0.357474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5090097 0.3075511 0.2340406 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1151.8131036592 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.86D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999849 0.017107 0.001693 0.002663 Ang= 1.99 deg. ExpMin= 1.27D-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) = -615.124608123 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0103 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 -0.000188717 0.000313185 -0.000244089 2 6 -0.000098333 -0.000552520 0.000136774 3 6 0.000292247 0.001014254 -0.000483399 4 6 0.001499011 -0.000145348 0.001321558 5 6 -0.000982639 -0.000899985 -0.000124103 6 5 0.001682765 -0.001168269 -0.001899196 7 6 0.000145535 -0.001041312 0.002695083 8 6 -0.000536836 0.000779641 -0.001088541 9 1 -0.000269196 0.000150752 -0.000455459 10 1 -0.000381751 -0.000671857 0.000621324 11 1 -0.000282576 0.000295597 -0.000107703 12 6 0.001021400 -0.000850806 -0.001045009 13 6 -0.000212048 0.000471708 0.000270214 14 1 -0.000005746 -0.000001779 0.000009334 15 1 -0.000015356 -0.000179714 0.000014973 16 1 0.000170823 -0.000226030 -0.000070027 17 6 -0.000316005 0.001213212 0.000339704 18 1 -0.000128350 0.000127840 -0.000024629 19 1 -0.000281360 0.001004782 0.000087111 20 1 -0.000065438 -0.000162856 -0.000181030 21 1 0.000530581 0.000140086 -0.000307864 22 1 -0.000281044 0.000178382 0.000550354 23 6 -0.000896974 0.000977151 0.001884666 24 6 -0.000865189 -0.000901600 0.000137854 25 1 0.000634983 -0.000404342 -0.000326622 26 1 0.000414307 0.000054955 -0.000005641 27 1 0.000009176 0.000242694 -0.000752454 28 6 0.000076778 -0.000009407 0.000286579 29 6 0.000698005 -0.000133530 -0.000065220 30 1 -0.000035089 -0.000227009 0.000355559 31 1 -0.000061544 0.000024299 -0.000273900 32 1 0.000184866 0.000202794 0.000126030 33 6 -0.000359642 0.000390984 -0.000095053 34 1 -0.000038163 -0.000010772 -0.000023227 35 1 0.000195590 0.000858241 0.000203516 36 1 -0.000388792 0.000109185 0.000225794 37 1 -0.000298080 0.000505280 -0.000283340 38 1 0.000429729 0.000103229 -0.000854463 39 1 -0.000676379 -0.001298999 -0.000415454 40 1 0.000002405 0.000144721 -0.000168268 41 1 -0.000206593 -0.000198514 -0.000203720 42 1 -0.000130667 -0.000294696 0.000233575 43 1 0.000024844 0.000090426 0.000011635 44 1 -0.000061524 0.000016367 0.000009680 45 1 0.000028419 -0.000028893 0.000007546 46 1 0.000006063 -0.000004953 0.000008178 47 1 0.000016506 0.000003427 -0.000038631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695083 RMS 0.000589852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003087758 RMS 0.000669584 Search for a local minimum. Step number 17 out of a maximum of 259 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 16 17 DE= -5.76D-04 DEPred=-6.20D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 1.6849D+00 1.6317D+00 Trust test= 9.29D-01 RLast= 5.44D-01 DXMaxT set to 1.63D+00 ITU= 1 0 1 1 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00117 0.00218 0.00225 0.00234 0.00237 Eigenvalues --- 0.00238 0.00238 0.00240 0.00252 0.00270 Eigenvalues --- 0.00331 0.00351 0.00512 0.01375 0.01554 Eigenvalues --- 0.01817 0.02048 0.03136 0.03304 0.03389 Eigenvalues --- 0.03434 0.03552 0.03577 0.04025 0.04576 Eigenvalues --- 0.04645 0.04738 0.04931 0.05031 0.05045 Eigenvalues --- 0.05105 0.05174 0.05229 0.05271 0.05295 Eigenvalues --- 0.05321 0.05359 0.05386 0.05393 0.05396 Eigenvalues --- 0.05418 0.05444 0.05468 0.05487 0.05506 Eigenvalues --- 0.05538 0.05761 0.06159 0.08252 0.09969 Eigenvalues --- 0.12163 0.13236 0.14017 0.15113 0.15296 Eigenvalues --- 0.15642 0.15904 0.15972 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16011 0.16019 Eigenvalues --- 0.16037 0.16053 0.16085 0.16095 0.16352 Eigenvalues --- 0.16853 0.17118 0.17177 0.17956 0.18378 Eigenvalues --- 0.19709 0.21050 0.21569 0.21903 0.22004 Eigenvalues --- 0.22406 0.22634 0.25353 0.25879 0.26915 Eigenvalues --- 0.27871 0.28216 0.28319 0.28435 0.28507 Eigenvalues --- 0.28518 0.28541 0.28559 0.29428 0.30368 Eigenvalues --- 0.31560 0.32399 0.33255 0.34489 0.34623 Eigenvalues --- 0.34731 0.34774 0.34800 0.34810 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34825 Eigenvalues --- 0.34849 0.34898 0.34951 0.34972 0.35079 Eigenvalues --- 0.35160 0.35615 0.36556 0.45087 0.65125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-1.79147089D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.69601 0.30399 Iteration 1 RMS(Cart)= 0.16818264 RMS(Int)= 0.00741535 Iteration 2 RMS(Cart)= 0.01556730 RMS(Int)= 0.00017879 Iteration 3 RMS(Cart)= 0.00013130 RMS(Int)= 0.00016522 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89698 -0.00041 0.00010 -0.00494 -0.00483 2.89214 R2 2.07044 0.00002 0.00001 -0.00003 -0.00002 2.07043 R3 2.07306 0.00000 0.00001 0.00004 0.00004 2.07311 R4 2.07297 0.00001 0.00001 0.00014 0.00015 2.07312 R5 2.89600 -0.00033 0.00005 -0.00383 -0.00378 2.89223 R6 2.07426 0.00008 -0.00002 0.00107 0.00105 2.07531 R7 2.07481 -0.00004 -0.00001 -0.00007 -0.00009 2.07472 R8 2.84800 -0.00073 0.00031 -0.00984 -0.00953 2.83848 R9 2.08271 0.00023 -0.00004 0.00280 0.00277 2.08547 R10 2.08296 0.00029 -0.00002 0.00238 0.00235 2.08531 R11 2.55068 -0.00035 0.00003 -0.00285 -0.00281 2.54786 R12 2.06167 -0.00002 0.00003 0.00060 0.00063 2.06230 R13 2.94706 0.00069 0.00080 0.00534 0.00615 2.95321 R14 2.06253 -0.00121 0.00029 -0.00772 -0.00743 2.05511 R15 3.03186 -0.00032 0.00030 0.00589 0.00619 3.03805 R16 3.03281 0.00144 -0.00075 0.02484 0.02410 3.05691 R17 2.92272 0.00118 0.00140 0.00934 0.01073 2.93345 R18 2.94338 0.00080 -0.00085 0.00204 0.00120 2.94457 R19 2.08103 0.00005 0.00027 -0.00131 -0.00105 2.07998 R20 2.07359 -0.00043 -0.00003 -0.00308 -0.00310 2.07049 R21 2.07442 -0.00085 0.00004 -0.00796 -0.00792 2.06650 R22 2.07059 0.00012 -0.00007 0.00098 0.00090 2.07149 R23 2.90696 -0.00006 0.00013 -0.00069 -0.00056 2.90640 R24 2.91486 -0.00207 -0.00041 -0.01488 -0.01530 2.89957 R25 2.07910 0.00038 -0.00002 0.00163 0.00161 2.08071 R26 2.07292 -0.00001 0.00003 -0.00046 -0.00043 2.07249 R27 2.07515 0.00016 0.00006 0.00122 0.00128 2.07643 R28 2.06945 -0.00028 -0.00001 -0.00207 -0.00207 2.06737 R29 2.07225 -0.00000 0.00004 0.00004 0.00008 2.07233 R30 2.07171 0.00000 0.00001 -0.00404 -0.00403 2.06768 R31 2.07468 0.00011 0.00004 0.00076 0.00079 2.07547 R32 2.92963 0.00069 -0.00073 0.01337 0.01264 2.94228 R33 2.95673 0.00151 -0.00022 0.01177 0.01154 2.96827 R34 2.07962 0.00027 -0.00037 0.00267 0.00230 2.08192 R35 2.07053 0.00043 0.00024 -0.00041 -0.00017 2.07035 R36 2.07547 0.00017 -0.00004 0.00165 0.00161 2.07708 R37 2.07176 -0.00049 0.00002 -0.00451 -0.00450 2.06726 R38 2.90536 -0.00067 0.00016 -0.00701 -0.00685 2.89851 R39 2.90761 -0.00042 -0.00003 -0.00402 -0.00405 2.90356 R40 2.08188 0.00046 -0.00006 0.00306 0.00301 2.08489 R41 2.07284 0.00004 -0.00001 0.00054 0.00054 2.07338 R42 2.07068 0.00024 0.00004 0.00268 0.00272 2.07340 R43 2.07429 -0.00016 0.00003 -0.00427 -0.00424 2.07004 R44 2.07318 -0.00003 0.00001 -0.00043 -0.00042 2.07276 R45 2.07043 -0.00060 0.00029 -0.00303 -0.00273 2.06770 R46 2.07173 -0.00046 0.00000 -0.00344 -0.00344 2.06829 A1 1.94126 0.00005 0.00003 0.00015 0.00018 1.94144 A2 1.94155 0.00002 0.00003 0.00081 0.00084 1.94240 A3 1.94262 -0.00006 -0.00000 -0.00079 -0.00079 1.94183 A4 1.87908 -0.00002 -0.00002 0.00013 0.00011 1.87919 A5 1.87951 -0.00002 -0.00002 -0.00071 -0.00073 1.87877 A6 1.87676 0.00002 -0.00003 0.00041 0.00037 1.87714 A7 1.96278 0.00010 0.00002 0.00152 0.00154 1.96432 A8 1.91120 -0.00003 0.00008 0.00052 0.00060 1.91179 A9 1.91211 -0.00001 -0.00003 -0.00008 -0.00011 1.91200 A10 1.90992 -0.00000 -0.00019 0.00178 0.00158 1.91151 A11 1.90972 -0.00007 0.00011 -0.00245 -0.00234 1.90738 A12 1.85498 0.00000 0.00002 -0.00146 -0.00144 1.85354 A13 2.04091 -0.00000 0.00032 -0.00170 -0.00141 2.03950 A14 1.91001 0.00018 -0.00003 0.00215 0.00209 1.91210 A15 1.90935 0.00002 -0.00028 0.00603 0.00572 1.91507 A16 1.88629 -0.00026 0.00050 -0.01239 -0.01189 1.87441 A17 1.88242 0.00015 -0.00053 0.00977 0.00922 1.89164 A18 1.82217 -0.00010 -0.00002 -0.00431 -0.00430 1.81787 A19 2.22778 0.00022 0.00001 0.00176 0.00167 2.22945 A20 1.98081 0.00012 -0.00027 0.00344 0.00307 1.98388 A21 2.07436 -0.00033 0.00028 -0.00469 -0.00451 2.06985 A22 2.16845 0.00144 0.00179 0.01887 0.02066 2.18911 A23 2.03448 -0.00140 -0.00031 -0.01803 -0.01834 2.01613 A24 2.07885 -0.00001 -0.00120 -0.00051 -0.00171 2.07713 A25 2.11425 -0.00093 -0.00317 -0.01301 -0.01717 2.09708 A26 2.08078 0.00309 -0.00305 0.01280 0.00873 2.08951 A27 2.08707 -0.00218 0.00605 0.00401 0.00904 2.09611 A28 1.89945 0.00294 -0.00112 -0.00516 -0.00619 1.89326 A29 1.96827 -0.00231 0.00632 0.00955 0.01551 1.98378 A30 1.92041 -0.00034 -0.00437 0.00728 0.00266 1.92307 A31 1.97888 -0.00129 -0.00104 -0.02963 -0.03057 1.94832 A32 1.85832 -0.00052 -0.00116 0.00074 -0.00023 1.85809 A33 1.83409 0.00152 0.00075 0.01847 0.01904 1.85313 A34 1.94093 0.00032 0.00075 0.00327 0.00400 1.94493 A35 1.94952 0.00053 -0.00119 0.01104 0.00984 1.95936 A36 1.94859 0.00027 0.00003 -0.00299 -0.00295 1.94564 A37 1.87434 -0.00046 0.00046 -0.00466 -0.00423 1.87012 A38 1.86625 -0.00026 0.00043 -0.00241 -0.00197 1.86428 A39 1.88016 -0.00048 -0.00044 -0.00511 -0.00554 1.87462 A40 1.97768 -0.00041 -0.00025 -0.00375 -0.00404 1.97364 A41 1.92714 0.00003 0.00099 0.00496 0.00595 1.93309 A42 1.89222 0.00018 -0.00060 0.00226 0.00167 1.89389 A43 1.90255 0.00078 0.00029 0.00660 0.00689 1.90945 A44 1.86971 0.00015 -0.00016 0.00598 0.00585 1.87556 A45 1.89192 -0.00077 -0.00032 -0.01694 -0.01725 1.87467 A46 1.92877 -0.00002 0.00059 -0.00347 -0.00288 1.92589 A47 1.93758 -0.00002 -0.00020 0.00056 0.00035 1.93793 A48 1.96073 0.00010 -0.00020 0.00580 0.00559 1.96632 A49 1.87690 -0.00002 -0.00008 -0.00177 -0.00186 1.87505 A50 1.87522 -0.00004 0.00003 -0.00262 -0.00258 1.87264 A51 1.88132 -0.00001 -0.00014 0.00120 0.00105 1.88237 A52 1.94215 -0.00010 0.00018 -0.00260 -0.00251 1.93965 A53 1.96856 -0.00139 -0.00053 -0.01854 -0.01910 1.94946 A54 1.92362 0.00046 0.00006 0.01354 0.01364 1.93726 A55 1.88188 0.00053 -0.00041 -0.00138 -0.00194 1.87994 A56 1.87772 -0.00004 -0.00006 -0.00043 -0.00051 1.87721 A57 1.86597 0.00062 0.00079 0.01034 0.01121 1.87718 A58 1.89972 -0.00209 0.00223 -0.01234 -0.01043 1.88929 A59 2.05967 0.00278 -0.00508 0.06559 0.06057 2.12024 A60 1.89100 -0.00038 0.00070 -0.00603 -0.00555 1.88545 A61 1.92437 0.00034 0.00002 -0.01295 -0.01338 1.91099 A62 1.85492 0.00020 0.00146 -0.02656 -0.02547 1.82945 A63 1.82228 -0.00099 0.00122 -0.01679 -0.01603 1.80625 A64 1.94413 0.00069 -0.00011 0.02193 0.02171 1.96584 A65 1.92970 0.00021 0.00040 -0.00225 -0.00185 1.92785 A66 1.95850 0.00060 -0.00022 0.01077 0.01047 1.96897 A67 1.87279 -0.00031 0.00039 -0.00742 -0.00706 1.86573 A68 1.87478 -0.00076 -0.00075 -0.01137 -0.01228 1.86250 A69 1.88031 -0.00053 0.00031 -0.01372 -0.01339 1.86692 A70 1.95758 -0.00042 -0.00070 0.01676 0.01600 1.97358 A71 2.01973 0.00206 -0.00225 0.02468 0.02240 2.04214 A72 1.83755 -0.00060 0.00120 -0.01770 -0.01637 1.82118 A73 1.91738 -0.00124 0.00021 -0.01129 -0.01149 1.90589 A74 1.86455 0.00044 0.00102 -0.01470 -0.01366 1.85089 A75 1.85584 -0.00029 0.00093 -0.00249 -0.00158 1.85426 A76 1.93279 0.00019 0.00023 -0.00413 -0.00390 1.92890 A77 1.94798 -0.00016 -0.00007 0.00043 0.00035 1.94833 A78 1.94636 -0.00007 -0.00021 0.00379 0.00357 1.94993 A79 1.87847 0.00012 0.00003 0.00320 0.00323 1.88169 A80 1.87659 -0.00024 -0.00011 -0.00810 -0.00821 1.86838 A81 1.87844 0.00016 0.00014 0.00471 0.00483 1.88327 A82 1.91994 -0.00024 0.00066 -0.00762 -0.00695 1.91299 A83 1.94596 0.00054 -0.00011 0.00618 0.00603 1.95199 A84 1.95909 0.00008 -0.00049 0.00809 0.00758 1.96667 A85 1.87738 -0.00033 0.00023 -0.00718 -0.00695 1.87043 A86 1.87325 -0.00000 0.00008 -0.00153 -0.00143 1.87182 A87 1.88486 -0.00008 -0.00035 0.00129 0.00088 1.88574 D1 -3.14023 -0.00004 -0.00032 -0.00112 -0.00144 3.14152 D2 -1.01284 0.00000 -0.00050 0.00255 0.00205 -1.01079 D3 1.01518 -0.00001 -0.00044 0.00103 0.00059 1.01577 D4 -1.04558 -0.00001 -0.00030 -0.00031 -0.00061 -1.04619 D5 1.08181 0.00003 -0.00047 0.00335 0.00288 1.08469 D6 3.10984 0.00001 -0.00042 0.00184 0.00142 3.11125 D7 1.04705 -0.00001 -0.00031 0.00022 -0.00010 1.04695 D8 -3.10875 0.00003 -0.00049 0.00388 0.00339 -3.10536 D9 -1.08072 0.00001 -0.00044 0.00237 0.00193 -1.07879 D10 -3.13795 0.00015 -0.00235 0.01764 0.01530 -3.12265 D11 -0.98675 -0.00005 -0.00145 0.00141 -0.00005 -0.98680 D12 0.99981 -0.00006 -0.00164 0.00071 -0.00093 0.99888 D13 1.01713 0.00013 -0.00233 0.01469 0.01237 1.02950 D14 -3.11485 -0.00008 -0.00143 -0.00154 -0.00298 -3.11783 D15 -1.12830 -0.00009 -0.00162 -0.00224 -0.00386 -1.13216 D16 -1.00882 0.00017 -0.00230 0.01683 0.01453 -0.99429 D17 1.14238 -0.00004 -0.00140 0.00060 -0.00081 1.14157 D18 3.12894 -0.00005 -0.00159 -0.00010 -0.00169 3.12724 D19 -0.03379 0.00005 0.00559 -0.00648 -0.00086 -0.03466 D20 3.13155 -0.00015 0.00444 -0.03229 -0.02787 3.10368 D21 -2.19712 0.00002 0.00497 0.00220 0.00716 -2.18996 D22 0.96822 -0.00017 0.00382 -0.02362 -0.01984 0.94838 D23 2.12544 0.00020 0.00500 0.00842 0.01347 2.13891 D24 -0.99241 0.00000 0.00386 -0.01740 -0.01354 -1.00595 D25 -3.07617 -0.00057 -0.00682 -0.01955 -0.02630 -3.10247 D26 0.00776 -0.00007 0.00060 -0.01310 -0.01250 -0.00475 D27 0.04056 -0.00035 -0.00562 0.00759 0.00197 0.04252 D28 3.12448 0.00014 0.00179 0.01403 0.01576 3.14025 D29 -0.24684 -0.00040 0.04092 -0.04841 -0.00773 -0.25457 D30 2.94505 0.00019 0.04446 -0.13629 -0.09152 2.85354 D31 2.95378 -0.00086 0.03331 -0.05449 -0.02149 2.93230 D32 -0.13750 -0.00027 0.03685 -0.14237 -0.10528 -0.24278 D33 2.05911 0.00062 -0.05225 -0.11171 -0.16367 1.89544 D34 -2.01239 -0.00049 -0.04979 -0.14754 -0.19716 -2.20955 D35 0.02910 -0.00025 -0.04783 -0.11371 -0.16132 -0.13222 D36 -1.13297 0.00018 -0.05613 -0.02327 -0.07957 -1.21254 D37 1.07872 -0.00093 -0.05367 -0.05910 -0.11307 0.96565 D38 3.12021 -0.00070 -0.05171 -0.02527 -0.07722 3.04299 D39 1.14821 -0.00004 -0.02566 0.01551 -0.00960 1.13861 D40 -1.06106 -0.00088 -0.02357 -0.00886 -0.03209 -1.09315 D41 -3.12495 -0.00112 -0.02237 -0.02556 -0.04761 3.11063 D42 -1.94387 0.00051 -0.02184 -0.07047 -0.09257 -2.03645 D43 2.13004 -0.00033 -0.01975 -0.09485 -0.11507 2.01498 D44 0.06616 -0.00057 -0.01855 -0.11154 -0.13059 -0.06443 D45 -0.88698 -0.00087 0.01467 -0.02126 -0.00647 -0.89345 D46 1.20681 -0.00088 0.01496 -0.01746 -0.00236 1.20444 D47 -2.96987 -0.00094 0.01359 -0.01841 -0.00469 -2.97456 D48 -3.09257 0.00081 0.00799 -0.00780 0.00010 -3.09247 D49 -0.99878 0.00081 0.00828 -0.00401 0.00421 -0.99457 D50 1.10773 0.00074 0.00691 -0.00495 0.00189 1.10961 D51 1.18247 -0.00002 0.00834 -0.01496 -0.00669 1.17578 D52 -3.00693 -0.00003 0.00863 -0.01117 -0.00258 -3.00950 D53 -0.90042 -0.00009 0.00726 -0.01211 -0.00490 -0.90532 D54 -2.96247 -0.00081 -0.00604 -0.08035 -0.08626 -3.04874 D55 1.18086 -0.00156 -0.00698 -0.08998 -0.09683 1.08403 D56 -0.88936 -0.00074 -0.00680 -0.07365 -0.08032 -0.96968 D57 -0.79380 0.00027 -0.00324 -0.10337 -0.10660 -0.90040 D58 -2.93366 -0.00048 -0.00418 -0.11300 -0.11717 -3.05083 D59 1.27931 0.00033 -0.00401 -0.09667 -0.10066 1.17865 D60 1.22872 -0.00008 -0.00471 -0.10628 -0.11115 1.11757 D61 -0.91113 -0.00084 -0.00565 -0.11592 -0.12172 -1.03285 D62 -2.98135 -0.00002 -0.00548 -0.09958 -0.10521 -3.08656 D63 -3.07001 -0.00008 0.00002 -0.00358 -0.00356 -3.07357 D64 -0.98898 -0.00013 0.00016 -0.00768 -0.00752 -0.99649 D65 1.11908 -0.00009 -0.00030 -0.00173 -0.00203 1.11705 D66 -0.91658 0.00026 0.00133 0.00513 0.00645 -0.91013 D67 1.16445 0.00021 0.00148 0.00102 0.00249 1.16695 D68 -3.01068 0.00025 0.00102 0.00697 0.00798 -3.00269 D69 1.12713 -0.00016 0.00102 -0.00815 -0.00712 1.12001 D70 -3.07502 -0.00021 0.00117 -0.01225 -0.01108 -3.08610 D71 -0.96697 -0.00017 0.00071 -0.00630 -0.00559 -0.97255 D72 -3.07513 0.00024 -0.00098 -0.01176 -0.01276 -3.08789 D73 -0.95758 -0.00013 -0.00175 -0.02863 -0.03031 -0.98789 D74 1.12643 0.00006 -0.00106 -0.01839 -0.01946 1.10696 D75 1.02482 0.00019 -0.00154 -0.01499 -0.01659 1.00823 D76 -3.14081 -0.00019 -0.00231 -0.03187 -0.03415 3.10823 D77 -1.05681 0.00001 -0.00162 -0.02163 -0.02330 -1.08011 D78 -1.00473 0.00001 -0.00133 -0.01638 -0.01774 -1.02247 D79 1.11282 -0.00037 -0.00210 -0.03326 -0.03529 1.07753 D80 -3.08636 -0.00017 -0.00141 -0.02301 -0.02444 -3.11081 D81 1.05289 -0.00133 -0.00247 -0.05129 -0.05353 0.99936 D82 3.13361 -0.00113 -0.00179 -0.04786 -0.04944 3.08417 D83 -1.04984 -0.00126 -0.00128 -0.05963 -0.06075 -1.11060 D84 -2.94541 0.00095 -0.00739 0.01535 0.00779 -2.93762 D85 -0.86469 0.00114 -0.00672 0.01879 0.01187 -0.85281 D86 1.23504 0.00102 -0.00620 0.00702 0.00056 1.23560 D87 -0.98037 0.00006 -0.00519 -0.02414 -0.02928 -1.00965 D88 1.10035 0.00025 -0.00452 -0.02070 -0.02520 1.07516 D89 -3.08310 0.00012 -0.00400 -0.03247 -0.03651 -3.11961 D90 -1.16705 0.00007 0.00022 0.03095 0.03112 -1.13593 D91 1.05143 -0.00025 -0.00206 0.05188 0.05009 1.10152 D92 3.09484 0.00011 -0.00134 0.05040 0.04913 -3.13922 D93 2.91880 0.00037 0.00130 0.00517 0.00632 2.92513 D94 -1.14590 0.00005 -0.00098 0.02611 0.02529 -1.12060 D95 0.89751 0.00041 -0.00026 0.02462 0.02433 0.92184 D96 0.93285 0.00051 -0.00103 0.05025 0.04898 0.98183 D97 -3.13185 0.00018 -0.00332 0.07118 0.06795 -3.06390 D98 -1.08844 0.00055 -0.00259 0.06970 0.06699 -1.02145 D99 -3.00442 0.00053 -0.00036 0.02936 0.02898 -2.97544 D100 -0.91195 0.00071 -0.00022 0.03091 0.03066 -0.88129 D101 1.18974 0.00076 -0.00024 0.03985 0.03958 1.22932 D102 1.00648 -0.00088 0.00307 -0.00828 -0.00512 1.00136 D103 3.09895 -0.00070 0.00321 -0.00673 -0.00344 3.09551 D104 -1.08254 -0.00065 0.00319 0.00220 0.00549 -1.07706 D105 -0.99954 -0.00015 0.00132 0.00822 0.00948 -0.99006 D106 1.09293 0.00003 0.00146 0.00977 0.01116 1.10409 D107 -3.08856 0.00008 0.00144 0.01870 0.02008 -3.06848 D108 2.99283 -0.00001 0.00407 -0.02203 -0.01791 2.97492 D109 -1.20912 -0.00024 0.00472 -0.03205 -0.02730 -1.23643 D110 0.90832 0.00010 0.00384 -0.02021 -0.01629 0.89203 D111 -1.05189 0.00002 0.00141 0.01189 0.01327 -1.03862 D112 1.02935 -0.00020 0.00206 0.00187 0.00387 1.03322 D113 -3.13639 0.00013 0.00118 0.01371 0.01488 -3.12151 D114 0.95967 -0.00023 0.00322 -0.01226 -0.00906 0.95062 D115 3.04091 -0.00046 0.00386 -0.02229 -0.01846 3.02246 D116 -1.12483 -0.00012 0.00299 -0.01044 -0.00744 -1.13228 Item Value Threshold Converged? Maximum Force 0.003088 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.776738 0.001800 NO RMS Displacement 0.174819 0.001200 NO Predicted change in Energy=-1.181794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304716 -0.783535 -0.391194 2 6 0 -0.387531 0.087436 -1.442145 3 6 0 -1.793918 -0.410717 -1.783252 4 6 0 -2.552806 0.360517 -2.825107 5 6 0 -2.158867 1.471748 -3.479183 6 5 0 -3.015190 2.261056 -4.521275 7 6 0 -4.333635 1.593666 -5.154428 8 6 0 -5.578658 2.311270 -4.567364 9 1 0 -5.539433 2.350317 -3.473109 10 1 0 -5.669660 3.341110 -4.923718 11 1 0 -6.505219 1.789230 -4.833037 12 6 0 -4.349925 1.597577 -6.712539 13 6 0 -5.670766 1.075900 -7.303029 14 1 0 -5.608583 1.032719 -8.397127 15 1 0 -5.888702 0.060056 -6.945360 16 1 0 -6.525177 1.710828 -7.050642 17 6 0 -3.181653 0.774184 -7.270665 18 1 0 -3.155226 0.817426 -8.366122 19 1 0 -2.218028 1.136319 -6.899873 20 1 0 -3.271641 -0.281906 -6.982882 21 1 0 -4.218739 2.633804 -7.060914 22 1 0 -4.409087 0.538730 -4.849624 23 6 0 -2.595779 3.770173 -4.925546 24 6 0 -1.220269 3.715627 -5.653007 25 1 0 -1.235986 3.068075 -6.536598 26 1 0 -0.927348 4.717784 -5.996516 27 1 0 -0.414372 3.350466 -5.009649 28 6 0 -2.582684 4.929635 -3.865966 29 6 0 -3.976558 5.257421 -3.316156 30 1 0 -3.946694 6.174273 -2.714242 31 1 0 -4.704243 5.409261 -4.123159 32 1 0 -4.354507 4.459608 -2.667625 33 6 0 -1.596824 4.793858 -2.695298 34 1 0 -1.564661 5.733473 -2.130334 35 1 0 -1.899556 4.007504 -1.997283 36 1 0 -0.575878 4.578960 -3.026055 37 1 0 -2.263324 5.818067 -4.436857 38 1 0 -3.304512 4.128016 -5.689354 39 1 0 -1.174945 1.849310 -3.210789 40 1 0 -3.532943 -0.060887 -3.054734 41 1 0 -1.742181 -1.459800 -2.121849 42 1 0 -2.406638 -0.452928 -0.866462 43 1 0 -0.442467 1.123512 -1.082156 44 1 0 0.219876 0.112622 -2.356365 45 1 0 1.308542 -0.408232 -0.163445 46 1 0 -0.263957 -0.803745 0.546730 47 1 0 0.407659 -1.819198 -0.738060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530456 0.000000 3 C 2.545798 1.530502 0.000000 4 C 3.924057 2.583713 1.502057 0.000000 5 C 4.548761 3.033723 2.559892 1.348272 0.000000 6 B 6.111373 4.594590 4.015800 2.588983 1.562771 7 C 7.060722 5.623301 4.672531 3.180840 2.747895 8 C 7.850625 6.454474 5.429986 3.999585 3.685635 9 H 7.312545 5.982268 4.950536 3.646800 3.492871 10 H 8.558601 7.113974 6.241803 4.796132 4.231650 11 H 8.527855 7.198636 6.028044 4.657744 4.563386 12 C 8.203340 6.764477 5.904598 4.457811 3.907833 13 C 9.324020 7.952332 6.907091 5.503202 5.206911 14 H 10.117354 8.747841 7.770361 6.390386 6.023243 15 H 9.056886 7.781325 6.605774 5.309893 5.283837 16 H 9.859896 8.471207 7.391289 5.954680 5.645985 17 C 7.868188 6.500030 5.782863 4.508831 3.988486 18 H 8.839330 7.492295 6.833423 5.592363 5.030213 19 H 7.239681 5.851296 5.362182 4.161449 3.437605 20 H 7.516137 6.257337 5.407070 4.268082 4.073018 21 H 8.753572 7.261729 6.557635 5.087753 4.292114 22 H 6.621625 5.290321 4.140434 2.752491 2.795017 23 C 7.050495 5.529285 5.291203 4.004927 2.750566 24 C 7.089056 5.620372 5.686017 4.585786 3.262126 25 H 7.414490 5.963014 5.916720 4.779126 3.570400 26 H 7.949976 6.517193 6.693583 5.629006 4.288397 27 H 6.239967 4.834788 5.143859 4.276087 2.985828 28 C 7.283642 5.842987 5.786122 4.686269 3.505168 29 C 7.961021 6.566717 6.264304 5.123267 4.202606 30 H 8.478333 7.164876 6.990228 5.979546 5.088733 31 H 8.795906 7.358237 6.915006 5.639454 4.732616 32 H 7.374351 6.029476 5.573042 4.480343 3.795624 33 C 6.327090 5.018286 5.287559 4.537099 3.459304 34 H 6.999327 5.808354 6.158255 5.507068 4.509410 35 H 5.512931 4.238082 4.424664 3.796385 2.948445 36 H 6.039395 4.766344 5.284417 4.663034 3.516525 37 H 8.157412 6.732535 6.786731 5.697929 4.451802 38 H 8.075912 6.547812 6.175728 4.791974 3.640482 39 H 4.131754 2.617694 2.743850 2.064886 1.087516 40 H 4.726976 3.537805 2.182489 1.091320 2.101717 41 H 2.764469 2.165875 1.103584 2.113111 3.257293 42 H 2.772476 2.167994 1.103500 2.125876 3.254547 43 H 2.161606 1.098209 2.161439 2.841403 2.968676 44 H 2.161526 1.097896 2.158172 2.822930 2.960804 45 H 1.095622 2.181152 3.499863 4.752413 5.152802 46 H 1.097041 2.182910 2.814972 4.238351 4.997652 47 H 1.097046 2.182502 2.814815 4.227443 4.993109 6 7 8 9 10 6 B 0.000000 7 C 1.607666 0.000000 8 C 2.564374 1.552315 0.000000 9 H 2.734670 2.203021 1.095654 0.000000 10 H 2.893905 2.211730 1.093544 1.761503 0.000000 11 H 3.535551 2.203932 1.096186 1.759820 1.764854 12 C 2.650162 1.558201 2.573114 3.532060 2.825153 13 C 4.024281 2.583115 3.003079 4.038523 3.285163 14 H 4.822523 3.529199 4.037656 5.097725 4.170968 15 H 4.356336 2.824470 3.289218 4.174184 3.860094 16 H 4.361245 2.900381 2.724536 3.765551 2.813100 17 C 3.130119 2.545009 3.926334 4.739699 4.276383 18 H 4.109322 3.508016 4.747121 5.654713 4.953939 19 H 2.749223 2.780563 4.256164 4.924249 4.547533 20 H 3.548511 2.826454 4.228666 4.938621 4.808004 21 H 2.835002 2.174805 2.858531 3.833659 2.678258 22 H 2.239904 1.100676 2.142304 2.540536 3.073738 23 C 1.617644 2.794587 3.339799 3.576404 3.103683 24 C 2.572612 3.800572 4.705995 5.027047 4.524291 25 H 2.806844 3.698609 4.827985 5.331022 4.725823 26 H 3.545550 4.698086 5.428486 5.765744 5.053282 27 H 2.861744 4.297433 5.286340 5.443115 5.256000 28 C 2.781691 3.981790 4.040254 3.943296 3.629280 29 C 3.369680 4.114591 3.579393 3.304311 3.020447 30 H 4.409800 5.204440 4.584775 4.211335 3.984622 31 H 3.594801 3.969841 3.249534 3.236858 2.418714 32 H 3.172289 3.794502 3.118158 2.549894 2.840884 33 C 3.429437 4.876339 5.052017 4.703195 4.864599 34 H 4.458510 5.826695 5.810573 5.389583 5.511571 35 H 3.265770 4.660356 4.797740 4.262984 4.818899 36 H 3.682201 5.250018 5.704898 5.459266 5.574945 37 H 3.636586 4.758851 4.827639 4.866928 4.239750 38 H 2.221182 2.787144 3.119481 3.614806 2.607556 39 H 2.296391 3.717582 4.631025 4.400974 5.036076 40 H 2.794679 2.790586 3.478523 3.164639 4.430828 41 H 4.606796 5.023527 5.909320 5.546351 6.806195 42 H 4.592788 5.127233 5.603497 4.946432 6.442310 43 H 4.443023 5.652048 6.319644 5.762011 6.855574 44 H 4.446151 5.545909 6.583735 6.278856 7.190346 45 H 6.694060 7.794336 8.615319 8.090626 9.241919 46 H 6.530464 7.403584 8.006454 7.344239 8.736546 47 H 6.532770 7.323375 8.219509 7.761008 9.004572 11 12 13 14 15 11 H 0.000000 12 C 2.866104 0.000000 13 C 2.702963 1.538001 0.000000 14 H 3.752200 2.177412 1.096715 0.000000 15 H 2.798579 2.187696 1.098799 1.769793 0.000000 16 H 2.219080 2.204283 1.094007 1.764370 1.772352 17 C 4.244813 1.534386 2.507541 2.688075 2.818495 18 H 4.964831 2.184097 2.743159 2.462981 3.172391 19 H 4.803968 2.189254 3.476720 3.707879 3.825475 20 H 4.400849 2.183630 2.775236 3.031440 2.639575 21 H 3.302231 1.101063 2.143378 2.506113 3.070229 22 H 2.440860 2.143621 2.810619 3.777247 2.609694 23 C 4.383653 3.315199 4.729385 5.350002 5.356114 24 C 5.684545 3.924728 5.431175 5.829708 6.068579 25 H 5.683519 3.448178 4.921733 5.169512 5.555451 26 H 6.406462 4.686407 6.121300 6.423130 6.870936 27 H 6.290236 4.632605 6.169516 6.620181 6.673985 28 C 5.116996 4.725328 6.016721 6.698764 6.642682 29 C 4.552297 5.006923 6.020849 6.806459 6.621180 30 H 5.501268 6.090577 7.072680 7.841725 7.684882 31 H 4.105127 4.621620 5.461114 6.183750 6.162935 32 H 4.055304 4.955054 5.888037 6.792898 6.325253 33 C 6.139223 5.825289 7.186891 7.921568 7.674121 34 H 6.875374 6.771996 8.081452 8.816070 8.606362 35 H 5.845885 5.834868 7.139136 7.972718 7.481918 36 H 6.797416 6.059887 7.518100 8.170212 8.000472 37 H 5.863630 5.229261 6.504903 7.055073 7.251941 38 H 4.055579 2.922826 4.185513 4.713984 4.980350 39 H 5.571995 4.733510 6.128377 6.871832 6.274390 40 H 3.926795 4.098475 4.889844 5.834845 4.549857 41 H 6.371285 6.101010 6.979124 7.780799 6.539867 42 H 6.128569 6.492884 7.377075 8.316881 7.024310 43 H 7.160256 6.869802 8.126293 8.955770 8.072768 44 H 7.360151 6.485709 7.752229 8.444425 7.640443 45 H 9.364230 8.884377 10.093911 10.849723 9.900202 46 H 8.638215 8.669398 9.715212 10.579707 9.408258 47 H 8.807808 8.366801 9.403598 10.148395 9.039156 16 17 18 19 20 16 H 0.000000 17 C 3.479205 0.000000 18 H 3.726289 1.096629 0.000000 19 H 4.347910 1.094167 1.769158 0.000000 20 H 3.815899 1.098291 1.770717 1.768714 0.000000 21 H 2.484280 2.139563 2.476663 2.504244 3.066667 22 H 3.270494 2.724605 3.743741 3.059635 2.553040 23 C 4.919055 3.849518 4.568289 3.313284 4.594428 24 C 5.840775 3.887922 4.416404 3.033650 4.685826 25 H 5.484698 3.096194 3.477940 2.197284 3.945305 26 H 6.441169 4.717768 5.078510 3.912646 5.609414 27 H 6.648008 4.405369 5.019411 3.424701 5.025113 28 C 6.003843 5.405416 6.122865 4.871018 6.111464 29 C 5.746318 6.030708 6.774239 5.737503 6.680265 30 H 6.736118 7.106845 7.827260 6.774126 7.769121 31 H 5.056122 5.805947 6.441052 5.670048 6.528381 32 H 5.610564 6.012147 6.868525 5.789707 6.501999 33 C 7.263797 6.293127 7.099217 5.607311 6.852136 34 H 8.062123 7.323402 8.098301 6.656517 7.914909 35 H 7.225477 6.317174 7.232940 5.690388 6.718471 36 H 7.734186 6.267623 7.022713 5.436442 6.822876 37 H 6.470292 5.857863 6.421918 5.290300 6.686451 38 H 4.250716 3.709963 4.259975 3.405298 4.595836 39 H 6.587005 4.654608 5.618163 3.899451 4.813201 40 H 5.297142 4.312172 5.396753 4.236436 3.943028 41 H 7.564584 5.794228 6.795101 5.458551 5.230327 42 H 7.738752 6.566603 7.643238 6.242061 6.179649 43 H 8.542080 6.776638 7.778748 6.082649 6.693130 44 H 8.371753 6.013187 6.928581 5.256881 5.809561 45 H 10.643827 8.489555 9.418672 7.758982 8.215762 46 H 10.161004 8.492024 9.509288 7.939403 8.124870 47 H 10.018682 7.892004 8.822317 7.321015 7.409340 21 22 23 24 25 21 H 0.000000 22 H 3.052109 0.000000 23 C 2.912925 3.706221 0.000000 24 C 3.484734 4.572380 1.556985 0.000000 25 H 3.059463 4.394546 2.222041 1.095584 0.000000 26 H 4.038462 5.558989 2.197408 1.099145 1.763090 27 H 4.381153 4.887660 2.223008 1.093948 1.756806 28 C 4.260893 4.856272 1.570743 2.554116 3.522965 29 C 4.578781 4.980427 2.590095 3.928757 4.761850 30 H 5.612708 6.044255 3.534761 4.702624 5.621994 31 H 4.070539 4.933249 2.788558 4.164962 4.830595 32 H 4.759515 4.487469 2.943917 4.391977 5.160474 33 C 5.531625 5.536791 2.649499 3.170555 4.226597 34 H 6.400211 6.516951 3.568047 4.074253 5.160188 35 H 5.736377 5.144510 3.019234 3.729737 4.682759 36 H 5.773574 5.860235 2.888287 2.839271 3.878457 37 H 4.566055 5.713675 2.131482 2.643339 3.609266 38 H 2.224783 3.848143 1.101706 2.124960 2.473883 39 H 4.970270 3.855266 2.940897 3.074023 3.542615 40 H 4.876592 2.085377 4.365230 5.134349 5.214383 41 H 6.876430 4.306653 5.995162 6.287011 6.344123 42 H 7.154220 4.567140 5.860590 6.457192 6.776306 43 H 7.230959 5.501805 5.139379 5.311941 5.844822 44 H 6.941934 5.274960 5.282640 5.091513 5.322460 45 H 9.347722 7.453073 7.441801 7.316857 7.692621 46 H 9.237602 6.935775 7.503593 7.731493 8.130766 47 H 9.011730 6.757649 7.602417 7.578994 7.759514 26 27 28 29 30 26 H 0.000000 27 H 1.762557 0.000000 28 C 2.706337 2.916053 0.000000 29 C 4.095512 4.381046 1.533824 0.000000 30 H 4.691602 5.071497 2.176262 1.097183 0.000000 31 H 4.272299 4.840196 2.190251 1.097194 1.773181 32 H 4.784724 4.715923 2.190046 1.095420 1.763112 33 C 3.369276 2.972843 1.536495 2.502695 2.725397 34 H 4.047858 3.910543 2.166782 2.729477 2.491853 35 H 4.176547 3.422253 2.192935 2.759647 3.065891 36 H 2.994401 2.338787 2.203564 3.479812 3.742279 37 H 2.329806 3.136203 1.103277 2.122607 2.434752 38 H 2.468417 3.069119 2.118578 2.712798 3.667541 39 H 4.006210 2.463298 3.449549 4.413089 5.160858 40 H 6.186994 5.018418 5.144551 5.343177 6.258143 41 H 7.337543 5.765512 6.676321 7.179127 7.968053 42 H 7.432496 5.966651 6.164413 6.408879 7.050238 43 H 6.107768 4.515010 5.178484 5.879605 6.360306 44 H 5.981165 4.233890 5.773807 6.708220 7.364237 45 H 8.080839 6.370396 7.572525 8.364897 8.800764 46 H 8.587282 6.939268 7.597369 8.089686 8.537518 47 H 8.495042 6.756304 8.017025 8.714727 9.314573 31 32 33 34 35 31 H 0.000000 32 H 1.772776 0.000000 33 C 3.474702 2.778003 0.000000 34 H 3.732752 3.113624 1.096857 0.000000 35 H 3.788210 2.584673 1.094177 1.763186 0.000000 36 H 4.351601 3.797467 1.094492 1.764344 1.771174 37 H 2.494717 3.057554 2.127499 2.411500 3.059736 38 H 2.460448 3.216098 3.510543 4.274482 3.952190 39 H 5.095254 4.149493 3.018953 4.050430 2.579818 40 H 5.695261 4.610823 5.238922 6.188963 4.509763 41 H 7.743581 6.493189 6.281577 7.195468 5.470987 42 H 7.088746 5.583134 5.615087 6.370075 4.629400 43 H 6.765950 5.380270 4.172075 4.858986 3.358271 44 H 7.444655 6.318081 5.032817 5.901664 4.448713 45 H 9.256141 7.876351 6.474039 7.060064 5.757916 46 H 8.951281 7.400510 6.604577 7.182877 5.682896 47 H 9.478452 8.113251 7.182009 7.929144 6.392132 36 37 38 39 40 36 H 0.000000 37 H 2.524524 0.000000 38 H 3.839525 2.347146 0.000000 39 H 2.800713 4.294048 3.983822 0.000000 40 H 5.502112 6.171248 4.953817 3.038645 0.000000 41 H 6.216468 7.654946 6.811142 3.529555 2.456432 42 H 5.773683 7.217592 6.712041 3.509022 2.492147 43 H 3.966947 6.050487 6.200372 2.365246 3.852910 44 H 4.585835 6.561009 6.297103 2.385718 3.821188 45 H 6.051253 8.353867 8.508436 4.533267 5.649795 46 H 6.468044 8.525374 8.512107 4.689088 4.920229 47 H 6.865763 8.896239 8.582824 4.698614 4.897651 41 42 43 44 45 41 H 0.000000 42 H 1.741060 0.000000 43 H 3.073064 2.527776 0.000000 44 H 2.525307 3.072170 1.756191 0.000000 45 H 3.774659 3.781374 2.501260 2.503075 0.000000 46 H 3.120395 2.590610 2.529714 3.082496 1.770178 47 H 2.581831 3.131045 3.082314 2.527074 1.769914 46 47 46 H 0.000000 47 H 1.769999 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.516195 -1.009727 -0.115751 2 6 0 4.039326 -0.623867 -0.226489 3 6 0 3.142210 -1.469562 0.680384 4 6 0 1.667625 -1.188231 0.629139 5 6 0 1.031750 -0.247716 -0.098138 6 5 0 -0.505772 0.030927 -0.072884 7 6 0 -1.509364 -1.037395 0.587481 8 6 0 -2.044971 -0.450280 1.920936 9 1 0 -1.227655 -0.100800 2.561495 10 1 0 -2.714546 0.399240 1.760242 11 1 0 -2.599679 -1.200893 2.495831 12 6 0 -2.670613 -1.471177 -0.356619 13 6 0 -3.694131 -2.391253 0.329907 14 1 0 -4.451052 -2.724178 -0.390520 15 1 0 -3.207710 -3.289391 0.735002 16 1 0 -4.221736 -1.896486 1.150694 17 6 0 -2.121862 -2.165010 -1.610337 18 1 0 -2.930216 -2.424344 -2.304530 19 1 0 -1.413115 -1.527817 -2.147799 20 1 0 -1.598955 -3.094686 -1.348589 21 1 0 -3.207525 -0.568753 -0.687824 22 1 0 -0.965849 -1.958322 0.848196 23 6 0 -1.079044 1.419829 -0.672119 24 6 0 -0.799050 1.442510 -2.203554 25 1 0 -1.238220 0.585014 -2.725218 26 1 0 -1.226793 2.346821 -2.658941 27 1 0 0.269144 1.440933 -2.439520 28 6 0 -0.687237 2.806572 -0.047089 29 6 0 -1.202889 2.987294 1.386110 30 1 0 -1.055962 4.022043 1.720052 31 1 0 -2.273264 2.758670 1.462688 32 1 0 -0.669453 2.342779 2.093210 33 6 0 0.795991 3.203539 -0.104259 34 1 0 0.909154 4.249831 0.204875 35 1 0 1.405689 2.598702 0.573727 36 1 0 1.218159 3.114875 -1.110154 37 1 0 -1.228473 3.546040 -0.661476 38 1 0 -2.177264 1.400510 -0.586700 39 1 0 1.671374 0.379511 -0.714708 40 1 0 1.073877 -1.845067 1.267112 41 1 0 3.282477 -2.538703 0.445520 42 1 0 3.477984 -1.376951 1.727470 43 1 0 3.917464 0.438378 0.024210 44 1 0 3.708211 -0.732818 -1.267579 45 1 0 6.138137 -0.391945 -0.772958 46 1 0 5.885585 -0.881708 0.909267 47 1 0 5.675470 -2.058272 -0.396277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5034136 0.2999032 0.2314414 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1146.3598911442 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.85D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999787 -0.018046 -0.005725 -0.008262 Ang= -2.37 deg. ExpMin= 1.27D-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) = -615.123331695 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0103 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 0.000392172 -0.000425871 0.000495892 2 6 0.000186556 0.000515277 -0.000057999 3 6 -0.000281675 -0.001271908 0.000955612 4 6 -0.002212841 -0.000107493 -0.002800059 5 6 0.000670329 0.001150076 -0.002523604 6 5 -0.003708994 0.004065596 0.006903494 7 6 -0.000876845 0.004029732 -0.001909177 8 6 0.000160883 -0.002235194 0.001156696 9 1 0.000016779 0.000002719 0.000903167 10 1 0.000746433 0.001284454 -0.001110077 11 1 0.000295232 -0.000146865 0.000178946 12 6 -0.000531791 -0.000593234 0.000652680 13 6 0.000400449 -0.000252234 -0.000737621 14 1 -0.000198265 -0.000125209 -0.000300134 15 1 0.000138112 0.000267805 0.000098863 16 1 -0.000094348 0.000206666 0.000179212 17 6 0.000117420 -0.001337697 -0.000991647 18 1 0.000239519 -0.000163130 -0.000145917 19 1 0.001389733 -0.000665120 0.000129494 20 1 0.000134644 0.000265810 0.000207257 21 1 -0.000756491 -0.000049680 0.000934259 22 1 0.000803712 -0.000217408 -0.000418255 23 6 0.002577088 -0.001505967 -0.003997949 24 6 0.000389581 0.001469025 0.000347874 25 1 -0.001324909 -0.000022146 -0.000012717 26 1 -0.000317634 -0.000061386 -0.000027019 27 1 0.000306147 -0.000781896 0.001635416 28 6 0.000271541 0.000052378 -0.000840818 29 6 -0.001655274 -0.000116396 -0.000756164 30 1 -0.000043524 0.000135363 -0.000378684 31 1 0.000271094 0.000094529 0.000758762 32 1 -0.000597489 -0.001325060 0.000106702 33 6 0.000647165 -0.001083045 -0.000794036 34 1 0.000148683 0.000058071 0.000122042 35 1 -0.000340619 -0.001960423 0.000225860 36 1 0.000555297 -0.000415044 -0.000515307 37 1 0.000450871 -0.000799260 0.000060908 38 1 -0.000865113 -0.000923318 0.000942847 39 1 0.002210767 0.002687532 0.000724529 40 1 -0.000466809 -0.000009192 0.000331278 41 1 0.000364630 0.000314993 0.000427413 42 1 0.000423501 0.000257487 -0.000278585 43 1 -0.000134287 -0.000196310 -0.000057712 44 1 0.000032230 0.000014890 -0.000000300 45 1 0.000043613 -0.000017072 0.000077102 46 1 0.000027433 -0.000038211 0.000013348 47 1 -0.000004706 -0.000026633 0.000084129 ------------------------------------------------------------------- Cartesian Forces: Max 0.006903494 RMS 0.001212756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006722588 RMS 0.001228046 Search for a local minimum. Step number 18 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 DE= 1.28D-03 DEPred=-1.18D-03 R=-1.08D+00 Trust test=-1.08D+00 RLast= 5.80D-01 DXMaxT set to 8.16D-01 ITU= -1 1 0 1 1 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00223 0.00226 0.00237 0.00238 Eigenvalues --- 0.00238 0.00239 0.00248 0.00260 0.00281 Eigenvalues --- 0.00349 0.00507 0.00517 0.01383 0.01555 Eigenvalues --- 0.01841 0.02139 0.03032 0.03283 0.03408 Eigenvalues --- 0.03424 0.03515 0.03690 0.04186 0.04638 Eigenvalues --- 0.04648 0.04812 0.04919 0.05051 0.05063 Eigenvalues --- 0.05138 0.05199 0.05233 0.05264 0.05295 Eigenvalues --- 0.05323 0.05354 0.05362 0.05385 0.05387 Eigenvalues --- 0.05393 0.05428 0.05448 0.05478 0.05514 Eigenvalues --- 0.05565 0.05802 0.06181 0.08270 0.10002 Eigenvalues --- 0.12178 0.13263 0.14840 0.15169 0.15302 Eigenvalues --- 0.15802 0.15948 0.15989 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16007 0.16016 0.16020 Eigenvalues --- 0.16046 0.16085 0.16088 0.16114 0.16490 Eigenvalues --- 0.16792 0.16969 0.17653 0.18213 0.19247 Eigenvalues --- 0.20149 0.21017 0.21563 0.21884 0.21996 Eigenvalues --- 0.22459 0.22793 0.25635 0.26337 0.27248 Eigenvalues --- 0.27987 0.28109 0.28339 0.28381 0.28518 Eigenvalues --- 0.28534 0.28551 0.28605 0.29712 0.30483 Eigenvalues --- 0.31980 0.32617 0.33251 0.34502 0.34705 Eigenvalues --- 0.34731 0.34786 0.34801 0.34810 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34820 0.34825 Eigenvalues --- 0.34849 0.34949 0.34958 0.35045 0.35071 Eigenvalues --- 0.35254 0.35908 0.36454 0.44908 0.65165 RFO step: Lambda=-3.33268515D-04 EMin= 1.76101487D-03 Quartic linear search produced a step of -0.72732. Iteration 1 RMS(Cart)= 0.18235432 RMS(Int)= 0.00898647 Iteration 2 RMS(Cart)= 0.02797037 RMS(Int)= 0.00018116 Iteration 3 RMS(Cart)= 0.00038149 RMS(Int)= 0.00009083 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89214 0.00096 0.00352 -0.00004 0.00347 2.89562 R2 2.07043 0.00005 0.00001 -0.00005 -0.00004 2.07039 R3 2.07311 -0.00000 -0.00003 -0.00013 -0.00016 2.07295 R4 2.07312 -0.00000 -0.00011 -0.00011 -0.00022 2.07290 R5 2.89223 0.00056 0.00275 0.00016 0.00290 2.89513 R6 2.07531 -0.00020 -0.00077 -0.00011 -0.00087 2.07444 R7 2.07472 0.00002 0.00006 -0.00024 -0.00018 2.07454 R8 2.83848 0.00213 0.00693 0.00111 0.00804 2.84652 R9 2.08547 -0.00041 -0.00201 -0.00008 -0.00210 2.08338 R10 2.08531 -0.00048 -0.00171 -0.00003 -0.00174 2.08357 R11 2.54786 0.00090 0.00205 -0.00016 0.00189 2.54976 R12 2.06230 0.00035 -0.00046 -0.00030 -0.00076 2.06154 R13 2.95321 -0.00249 -0.00447 0.00017 -0.00430 2.94891 R14 2.05511 0.00311 0.00540 -0.00095 0.00445 2.05956 R15 3.03805 -0.00128 -0.00450 0.00099 -0.00351 3.03454 R16 3.05691 -0.00580 -0.01753 -0.00108 -0.01861 3.03830 R17 2.93345 -0.00106 -0.00781 -0.00169 -0.00950 2.92395 R18 2.94457 -0.00004 -0.00087 0.00656 0.00569 2.95027 R19 2.07998 0.00004 0.00076 0.00017 0.00094 2.08091 R20 2.07049 0.00090 0.00226 -0.00078 0.00148 2.07196 R21 2.06650 0.00151 0.00576 -0.00042 0.00534 2.07184 R22 2.07149 -0.00022 -0.00066 -0.00017 -0.00083 2.07066 R23 2.90640 0.00005 0.00041 -0.00002 0.00039 2.90679 R24 2.89957 0.00274 0.01112 -0.00093 0.01019 2.90976 R25 2.08071 -0.00043 -0.00117 0.00059 -0.00058 2.08012 R26 2.07249 0.00029 0.00031 -0.00001 0.00030 2.07279 R27 2.07643 -0.00024 -0.00093 -0.00016 -0.00109 2.07534 R28 2.06737 0.00023 0.00151 -0.00049 0.00101 2.06839 R29 2.07233 0.00015 -0.00006 -0.00001 -0.00007 2.07226 R30 2.06768 0.00105 0.00293 -0.00098 0.00196 2.06963 R31 2.07547 -0.00021 -0.00058 -0.00012 -0.00070 2.07477 R32 2.94228 -0.00177 -0.00919 0.00133 -0.00786 2.93441 R33 2.96827 -0.00531 -0.00840 -0.00279 -0.01119 2.95709 R34 2.08192 -0.00040 -0.00167 -0.00065 -0.00232 2.07960 R35 2.07035 0.00004 0.00013 0.00084 0.00096 2.07132 R36 2.07708 -0.00013 -0.00117 0.00023 -0.00094 2.07614 R37 2.06726 0.00145 0.00327 -0.00056 0.00272 2.06998 R38 2.89851 0.00149 0.00499 0.00003 0.00502 2.90353 R39 2.90356 0.00022 0.00295 -0.00061 0.00234 2.90590 R40 2.08489 -0.00055 -0.00219 0.00041 -0.00178 2.08311 R41 2.07338 -0.00010 -0.00039 -0.00012 -0.00051 2.07286 R42 2.07340 -0.00073 -0.00198 -0.00033 -0.00231 2.07109 R43 2.07004 0.00124 0.00309 0.00113 0.00422 2.07426 R44 2.07276 0.00012 0.00030 -0.00017 0.00013 2.07289 R45 2.06770 0.00165 0.00199 -0.00058 0.00141 2.06910 R46 2.06829 0.00075 0.00250 -0.00048 0.00202 2.07031 A1 1.94144 0.00008 -0.00013 0.00001 -0.00012 1.94132 A2 1.94240 0.00002 -0.00061 -0.00021 -0.00082 1.94158 A3 1.94183 0.00009 0.00057 -0.00049 0.00009 1.94191 A4 1.87919 -0.00006 -0.00008 0.00028 0.00020 1.87939 A5 1.87877 -0.00006 0.00053 0.00015 0.00068 1.87946 A6 1.87714 -0.00008 -0.00027 0.00030 0.00003 1.87716 A7 1.96432 0.00009 -0.00112 0.00009 -0.00103 1.96329 A8 1.91179 0.00002 -0.00043 -0.00021 -0.00064 1.91115 A9 1.91200 -0.00003 0.00008 -0.00007 0.00002 1.91202 A10 1.91151 -0.00014 -0.00115 0.00008 -0.00107 1.91044 A11 1.90738 0.00003 0.00170 -0.00038 0.00133 1.90870 A12 1.85354 0.00003 0.00105 0.00050 0.00155 1.85509 A13 2.03950 0.00070 0.00103 0.00051 0.00155 2.04105 A14 1.91210 -0.00048 -0.00152 -0.00029 -0.00180 1.91030 A15 1.91507 -0.00042 -0.00416 -0.00027 -0.00441 1.91065 A16 1.87441 0.00021 0.00865 -0.00064 0.00801 1.88241 A17 1.89164 -0.00023 -0.00671 0.00056 -0.00615 1.88550 A18 1.81787 0.00019 0.00313 0.00008 0.00320 1.82107 A19 2.22945 0.00008 -0.00121 0.00028 -0.00092 2.22853 A20 1.98388 -0.00019 -0.00224 0.00136 -0.00086 1.98302 A21 2.06985 0.00012 0.00328 -0.00163 0.00166 2.07151 A22 2.18911 -0.00214 -0.01502 -0.00085 -0.01586 2.17325 A23 2.01613 0.00243 0.01334 -0.00073 0.01263 2.02876 A24 2.07713 -0.00032 0.00125 0.00174 0.00300 2.08013 A25 2.09708 0.00217 0.01249 0.00266 0.01457 2.11165 A26 2.08951 -0.00479 -0.00635 0.00625 -0.00067 2.08884 A27 2.09611 0.00264 -0.00657 -0.00792 -0.01504 2.08107 A28 1.89326 -0.00132 0.00450 0.01910 0.02382 1.91708 A29 1.98378 0.00009 -0.01128 -0.02264 -0.03409 1.94969 A30 1.92307 0.00013 -0.00194 -0.00116 -0.00339 1.91968 A31 1.94832 0.00214 0.02223 0.00073 0.02315 1.97147 A32 1.85809 0.00017 0.00017 0.00068 0.00077 1.85887 A33 1.85313 -0.00119 -0.01385 0.00409 -0.00997 1.84316 A34 1.94493 0.00030 -0.00291 -0.00212 -0.00503 1.93989 A35 1.95936 -0.00151 -0.00715 0.00186 -0.00529 1.95406 A36 1.94564 0.00003 0.00215 0.00305 0.00520 1.95083 A37 1.87012 0.00059 0.00307 -0.00194 0.00113 1.87125 A38 1.86428 -0.00004 0.00143 0.00124 0.00268 1.86696 A39 1.87462 0.00073 0.00403 -0.00230 0.00173 1.87635 A40 1.97364 0.00086 0.00294 0.00209 0.00506 1.97870 A41 1.93309 -0.00014 -0.00433 0.00428 -0.00004 1.93304 A42 1.89389 -0.00058 -0.00121 -0.00242 -0.00364 1.89024 A43 1.90945 -0.00081 -0.00501 0.00084 -0.00418 1.90527 A44 1.87556 -0.00019 -0.00425 -0.00131 -0.00557 1.86998 A45 1.87467 0.00088 0.01255 -0.00402 0.00851 1.88319 A46 1.92589 0.00047 0.00209 -0.00080 0.00129 1.92719 A47 1.93793 -0.00028 -0.00025 -0.00020 -0.00045 1.93749 A48 1.96632 -0.00027 -0.00406 0.00004 -0.00402 1.96229 A49 1.87505 -0.00002 0.00135 0.00029 0.00164 1.87669 A50 1.87264 -0.00003 0.00187 0.00031 0.00218 1.87482 A51 1.88237 0.00015 -0.00076 0.00041 -0.00035 1.88202 A52 1.93965 0.00026 0.00182 -0.00183 0.00001 1.93966 A53 1.94946 0.00147 0.01389 -0.00100 0.01291 1.96237 A54 1.93726 -0.00048 -0.00992 -0.00034 -0.01028 1.92698 A55 1.87994 -0.00062 0.00141 0.00113 0.00259 1.88253 A56 1.87721 -0.00001 0.00037 0.00044 0.00080 1.87801 A57 1.87718 -0.00072 -0.00815 0.00181 -0.00636 1.87082 A58 1.88929 0.00295 0.00759 -0.00702 0.00086 1.89015 A59 2.12024 -0.00672 -0.04406 0.00364 -0.04043 2.07981 A60 1.88545 0.00117 0.00403 -0.00433 -0.00017 1.88529 A61 1.91099 0.00151 0.00973 0.00808 0.01785 1.92885 A62 1.82945 -0.00059 0.01853 -0.00035 0.01822 1.84767 A63 1.80625 0.00230 0.01166 -0.00050 0.01106 1.81731 A64 1.96584 -0.00157 -0.01579 -0.00107 -0.01684 1.94900 A65 1.92785 0.00025 0.00134 0.00134 0.00269 1.93054 A66 1.96897 -0.00115 -0.00762 0.00045 -0.00716 1.96181 A67 1.86573 0.00060 0.00514 0.00174 0.00690 1.87263 A68 1.86250 0.00135 0.00893 -0.00148 0.00746 1.86996 A69 1.86692 0.00075 0.00974 -0.00098 0.00876 1.87568 A70 1.97358 -0.00014 -0.01163 -0.00741 -0.01908 1.95449 A71 2.04214 -0.00473 -0.01630 0.00119 -0.01520 2.02694 A72 1.82118 0.00163 0.01191 0.00318 0.01514 1.83632 A73 1.90589 0.00342 0.00836 -0.00192 0.00636 1.91225 A74 1.85089 -0.00051 0.00994 0.00466 0.01464 1.86553 A75 1.85426 0.00059 0.00115 0.00180 0.00296 1.85721 A76 1.92890 -0.00001 0.00284 0.00167 0.00451 1.93341 A77 1.94833 0.00040 -0.00026 0.00058 0.00031 1.94865 A78 1.94993 -0.00027 -0.00260 -0.00317 -0.00577 1.94416 A79 1.88169 -0.00031 -0.00235 0.00190 -0.00045 1.88124 A80 1.86838 0.00043 0.00597 -0.00084 0.00515 1.87353 A81 1.88327 -0.00025 -0.00351 -0.00007 -0.00359 1.87968 A82 1.91299 0.00062 0.00505 -0.00091 0.00414 1.91713 A83 1.95199 -0.00077 -0.00439 0.00054 -0.00384 1.94816 A84 1.96667 -0.00051 -0.00551 0.00005 -0.00545 1.96122 A85 1.87043 0.00046 0.00505 -0.00110 0.00395 1.87438 A86 1.87182 0.00011 0.00104 0.00058 0.00161 1.87343 A87 1.88574 0.00015 -0.00064 0.00079 0.00018 1.88591 D1 3.14152 0.00008 0.00105 -0.00032 0.00073 -3.14094 D2 -1.01079 -0.00003 -0.00149 -0.00030 -0.00179 -1.01258 D3 1.01577 0.00000 -0.00043 0.00015 -0.00028 1.01550 D4 -1.04619 0.00006 0.00044 -0.00009 0.00035 -1.04583 D5 1.08469 -0.00004 -0.00209 -0.00007 -0.00217 1.08252 D6 3.11125 -0.00001 -0.00103 0.00037 -0.00066 3.11060 D7 1.04695 0.00004 0.00007 -0.00018 -0.00011 1.04684 D8 -3.10536 -0.00007 -0.00247 -0.00016 -0.00263 -3.10799 D9 -1.07879 -0.00003 -0.00140 0.00028 -0.00112 -1.07991 D10 -3.12265 -0.00020 -0.01113 0.00087 -0.01026 -3.13291 D11 -0.98680 0.00020 0.00004 0.00015 0.00019 -0.98661 D12 0.99888 -0.00007 0.00068 -0.00005 0.00063 0.99950 D13 1.02950 -0.00019 -0.00900 0.00102 -0.00798 1.02151 D14 -3.11783 0.00021 0.00216 0.00030 0.00246 -3.11537 D15 -1.13216 -0.00006 0.00281 0.00009 0.00290 -1.12926 D16 -0.99429 -0.00016 -0.01057 0.00058 -0.00999 -1.00428 D17 1.14157 0.00024 0.00059 -0.00014 0.00045 1.14203 D18 3.12724 -0.00003 0.00123 -0.00034 0.00089 3.12814 D19 -0.03466 -0.00009 0.00063 -0.00141 -0.00079 -0.03545 D20 3.10368 0.00035 0.02027 -0.00044 0.01984 3.12352 D21 -2.18996 -0.00012 -0.00521 -0.00087 -0.00608 -2.19604 D22 0.94838 0.00032 0.01443 0.00010 0.01455 0.96293 D23 2.13891 -0.00033 -0.00979 -0.00091 -0.01073 2.12818 D24 -1.00595 0.00011 0.00985 0.00005 0.00991 -0.99604 D25 -3.10247 0.00076 0.01913 -0.00707 0.01203 -3.09044 D26 -0.00475 0.00013 0.00910 -0.00274 0.00635 0.00160 D27 0.04252 0.00031 -0.00143 -0.00808 -0.00951 0.03301 D28 3.14025 -0.00033 -0.01146 -0.00376 -0.01519 3.12505 D29 -0.25457 -0.00006 0.00562 -0.03861 -0.03327 -0.28784 D30 2.85354 0.00069 0.06656 -0.00476 0.06205 2.91559 D31 2.93230 0.00054 0.01563 -0.04301 -0.02764 2.90466 D32 -0.24278 0.00129 0.07657 -0.00917 0.06769 -0.17509 D33 1.89544 0.00006 0.11904 0.10003 0.21903 2.11447 D34 -2.20955 0.00191 0.14340 0.09950 0.24265 -1.96690 D35 -0.13222 0.00053 0.11733 0.08889 0.20616 0.07394 D36 -1.21254 -0.00055 0.05787 0.06578 0.12385 -1.08869 D37 0.96565 0.00129 0.08224 0.06525 0.14747 1.11312 D38 3.04299 -0.00008 0.05616 0.05465 0.11098 -3.12922 D39 1.13861 -0.00031 0.00698 0.01589 0.02299 1.16160 D40 -1.09315 0.00043 0.02334 0.00797 0.03137 -1.06178 D41 3.11063 0.00104 0.03463 0.00988 0.04457 -3.12799 D42 -2.03645 0.00043 0.06733 0.04992 0.11721 -1.91924 D43 2.01498 0.00117 0.08369 0.04200 0.12559 2.14057 D44 -0.06443 0.00178 0.09498 0.04391 0.13879 0.07436 D45 -0.89345 0.00050 0.00471 -0.02050 -0.01573 -0.90918 D46 1.20444 0.00042 0.00172 -0.02320 -0.02141 1.18303 D47 -2.97456 0.00032 0.00341 -0.02270 -0.01922 -2.99378 D48 -3.09247 -0.00015 -0.00008 -0.00594 -0.00611 -3.09858 D49 -0.99457 -0.00023 -0.00306 -0.00864 -0.01180 -1.00637 D50 1.10961 -0.00032 -0.00137 -0.00814 -0.00960 1.10001 D51 1.17578 0.00007 0.00486 -0.01160 -0.00671 1.16908 D52 -3.00950 -0.00001 0.00187 -0.01429 -0.01239 -3.02189 D53 -0.90532 -0.00011 0.00357 -0.01379 -0.01020 -0.91552 D54 -3.04874 -0.00014 0.06274 0.00621 0.06908 -2.97965 D55 1.08403 0.00040 0.07043 0.00035 0.07089 1.15492 D56 -0.96968 -0.00024 0.05842 0.00423 0.06278 -0.90690 D57 -0.90040 -0.00015 0.07753 0.01500 0.09244 -0.80796 D58 -3.05083 0.00039 0.08522 0.00914 0.09425 -2.95657 D59 1.17865 -0.00025 0.07321 0.01302 0.08614 1.26479 D60 1.11757 0.00046 0.08084 0.01855 0.09937 1.21694 D61 -1.03285 0.00100 0.08853 0.01269 0.10118 -0.93167 D62 -3.08656 0.00036 0.07652 0.01657 0.09306 -2.99350 D63 -3.07357 -0.00003 0.00259 0.00250 0.00509 -3.06848 D64 -0.99649 0.00006 0.00547 0.00222 0.00769 -0.98881 D65 1.11705 -0.00013 0.00147 0.00263 0.00410 1.12116 D66 -0.91013 -0.00021 -0.00469 0.01017 0.00548 -0.90465 D67 1.16695 -0.00012 -0.00181 0.00989 0.00808 1.17502 D68 -3.00269 -0.00031 -0.00581 0.01030 0.00449 -2.99820 D69 1.12001 0.00031 0.00518 0.00513 0.01031 1.13032 D70 -3.08610 0.00040 0.00806 0.00485 0.01291 -3.07319 D71 -0.97255 0.00020 0.00406 0.00526 0.00932 -0.96323 D72 -3.08789 0.00007 0.00928 0.01163 0.02091 -3.06698 D73 -0.98789 0.00047 0.02205 0.01112 0.03314 -0.95475 D74 1.10696 0.00022 0.01416 0.01251 0.02666 1.13362 D75 1.00823 -0.00035 0.01207 0.00536 0.01746 1.02569 D76 3.10823 0.00005 0.02484 0.00486 0.02969 3.13792 D77 -1.08011 -0.00020 0.01695 0.00625 0.02321 -1.05690 D78 -1.02247 -0.00019 0.01290 0.00869 0.02161 -1.00086 D79 1.07753 0.00021 0.02567 0.00818 0.03383 1.11136 D80 -3.11081 -0.00003 0.01778 0.00957 0.02735 -3.08345 D81 0.99936 0.00260 0.03893 0.00659 0.04544 1.04480 D82 3.08417 0.00249 0.03596 0.00902 0.04488 3.12906 D83 -1.11060 0.00284 0.04419 0.00900 0.05311 -1.05749 D84 -2.93762 -0.00273 -0.00566 0.01224 0.00661 -2.93101 D85 -0.85281 -0.00284 -0.00864 0.01467 0.00606 -0.84676 D86 1.23560 -0.00249 -0.00041 0.01465 0.01428 1.24988 D87 -1.00965 0.00023 0.02130 0.01485 0.03620 -0.97345 D88 1.07516 0.00012 0.01833 0.01727 0.03565 1.11081 D89 -3.11961 0.00047 0.02655 0.01726 0.04387 -3.07574 D90 -1.13593 0.00004 -0.02264 0.04926 0.02651 -1.10942 D91 1.10152 0.00046 -0.03643 0.04028 0.00376 1.10528 D92 -3.13922 -0.00024 -0.03573 0.04541 0.00960 -3.12962 D93 2.92513 0.00022 -0.00460 0.04796 0.04344 2.96857 D94 -1.12060 0.00063 -0.01840 0.03898 0.02069 -1.09992 D95 0.92184 -0.00006 -0.01769 0.04411 0.02653 0.94837 D96 0.98183 -0.00080 -0.03562 0.04540 0.00975 0.99158 D97 -3.06390 -0.00038 -0.04942 0.03642 -0.01300 -3.07690 D98 -1.02145 -0.00108 -0.04872 0.04155 -0.00716 -1.02861 D99 -2.97544 -0.00168 -0.02108 -0.02526 -0.04632 -3.02175 D100 -0.88129 -0.00181 -0.02230 -0.02135 -0.04363 -0.92492 D101 1.22932 -0.00204 -0.02879 -0.02326 -0.05202 1.17731 D102 1.00136 0.00194 0.00372 -0.01886 -0.01516 0.98620 D103 3.09551 0.00181 0.00250 -0.01495 -0.01247 3.08304 D104 -1.07706 0.00158 -0.00399 -0.01685 -0.02086 -1.09792 D105 -0.99006 -0.00010 -0.00690 -0.02242 -0.02933 -1.01938 D106 1.10409 -0.00023 -0.00812 -0.01851 -0.02664 1.07745 D107 -3.06848 -0.00046 -0.01461 -0.02042 -0.03503 -3.10351 D108 2.97492 0.00035 0.01302 -0.00735 0.00567 2.98059 D109 -1.23643 0.00085 0.01986 -0.00897 0.01089 -1.22554 D110 0.89203 0.00011 0.01185 -0.00749 0.00435 0.89638 D111 -1.03862 -0.00075 -0.00965 -0.01873 -0.02838 -1.06700 D112 1.03322 -0.00025 -0.00281 -0.02035 -0.02316 1.01005 D113 -3.12151 -0.00100 -0.01082 -0.01887 -0.02970 3.13197 D114 0.95062 0.00058 0.00659 -0.01331 -0.00671 0.94391 D115 3.02246 0.00108 0.01342 -0.01493 -0.00150 3.02096 D116 -1.13228 0.00034 0.00541 -0.01345 -0.00803 -1.14031 Item Value Threshold Converged? Maximum Force 0.006723 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.779804 0.001800 NO RMS Displacement 0.202095 0.001200 NO Predicted change in Energy=-1.878400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337715 -0.765861 -0.499393 2 6 0 -0.378817 0.126343 -1.518450 3 6 0 -1.777827 -0.390694 -1.868567 4 6 0 -2.568551 0.406440 -2.872712 5 6 0 -2.207838 1.554709 -3.482550 6 5 0 -3.115637 2.356284 -4.466687 7 6 0 -4.408544 1.679249 -5.136487 8 6 0 -5.675852 2.484805 -4.763513 9 1 0 -5.746835 2.630870 -3.679171 10 1 0 -5.680570 3.478924 -5.225820 11 1 0 -6.591227 1.970881 -5.077570 12 6 0 -4.233139 1.498966 -6.677305 13 6 0 -5.524719 1.066384 -7.391989 14 1 0 -5.330257 0.882332 -8.455681 15 1 0 -5.919899 0.136198 -6.962245 16 1 0 -6.311033 1.825192 -7.329151 17 6 0 -3.120099 0.480231 -6.984285 18 1 0 -2.939791 0.404771 -8.063317 19 1 0 -2.171412 0.739817 -6.502540 20 1 0 -3.404369 -0.517390 -6.624602 21 1 0 -3.933409 2.467170 -7.106726 22 1 0 -4.553175 0.664494 -4.734079 23 6 0 -2.708135 3.854317 -4.884847 24 6 0 -1.400234 3.788834 -5.719334 25 1 0 -1.528184 3.185870 -6.625691 26 1 0 -1.093315 4.794797 -6.036926 27 1 0 -0.567409 3.353256 -5.156712 28 6 0 -2.596321 4.952064 -3.775289 29 6 0 -3.945809 5.216823 -3.090047 30 1 0 -3.873260 6.069911 -2.404340 31 1 0 -4.732860 5.439588 -3.819489 32 1 0 -4.272494 4.350240 -2.500851 33 6 0 -1.512010 4.728494 -2.708092 34 1 0 -1.412056 5.625813 -2.085135 35 1 0 -1.765171 3.895548 -2.044039 36 1 0 -0.529480 4.525391 -3.148136 37 1 0 -2.321646 5.876369 -4.309475 38 1 0 -3.481126 4.239575 -5.566839 39 1 0 -1.228052 1.952913 -3.219353 40 1 0 -3.548047 -0.019311 -3.095039 41 1 0 -1.704135 -1.425680 -2.241158 42 1 0 -2.379823 -0.473862 -0.948586 43 1 0 -0.454792 1.147261 -1.122210 44 1 0 0.223300 0.195337 -2.433797 45 1 0 1.334603 -0.377309 -0.263622 46 1 0 -0.225989 -0.828775 0.439539 47 1 0 0.459755 -1.786987 -0.881058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532295 0.000000 3 C 2.547726 1.532038 0.000000 4 C 3.931071 2.589867 1.506311 0.000000 5 C 4.556766 3.040269 2.564068 1.349273 0.000000 6 B 6.116606 4.599448 4.010718 2.577199 1.560496 7 C 7.071647 5.633862 4.678102 3.182813 2.755744 8 C 8.056832 6.644648 5.643031 4.189278 3.812225 9 H 7.659669 6.305314 5.306709 3.962317 3.704225 10 H 8.750833 7.286492 6.440225 4.966079 4.336065 11 H 8.744125 7.393490 6.248485 4.846731 4.683096 12 C 8.011788 6.584350 5.720431 4.294112 3.783043 13 C 9.232180 7.865268 6.831579 5.440434 5.150134 14 H 9.906815 8.556486 7.591471 6.246843 5.910468 15 H 9.041012 7.767791 6.586344 5.294228 5.282030 16 H 9.877500 8.475938 7.434924 5.989898 5.630782 17 C 7.454063 6.124966 5.360110 4.149058 3.774768 18 H 8.326187 7.033590 6.352783 5.203865 4.779283 19 H 6.678365 5.332063 4.786091 3.666675 3.128213 20 H 7.182139 5.970020 5.028077 3.953320 3.949402 21 H 8.505989 7.024487 6.344464 4.902685 4.116410 22 H 6.625654 5.296710 4.126395 2.733133 2.803465 23 C 7.060840 5.536798 5.289947 3.994499 2.739513 24 C 7.142374 5.666088 5.695563 4.572615 3.262935 25 H 7.525244 6.063469 5.956876 4.784606 3.605823 26 H 7.977032 6.536175 6.688280 5.607695 4.273777 27 H 6.283073 4.866773 5.127785 4.231424 2.954420 28 C 7.213511 5.770462 5.731543 4.634448 3.432002 29 C 7.800807 6.411422 6.134852 5.008379 4.072552 30 H 8.251601 6.951398 6.813025 5.830655 4.931858 31 H 8.674179 7.244518 6.821327 5.559964 4.645595 32 H 7.171776 5.828134 5.394405 4.312223 3.611307 33 C 6.203852 4.886631 5.194376 4.452362 3.340191 34 H 6.813940 5.624312 6.031505 5.403666 4.377206 35 H 5.341984 4.050324 4.289851 3.675050 2.782947 36 H 5.980403 4.693634 5.231019 4.604283 3.428363 37 H 8.106056 6.680359 6.747581 5.660863 4.401534 38 H 8.081890 6.552285 6.165860 4.773262 3.629604 39 H 4.152294 2.636404 2.760321 2.075734 1.089871 40 H 4.732216 3.542720 2.185369 1.090920 2.103298 41 H 2.763740 2.165075 1.102475 2.121966 3.267643 42 H 2.769847 2.165414 1.102579 2.124338 3.250485 43 H 2.162407 1.097748 2.161661 2.842719 2.968230 44 H 2.163080 1.097800 2.160423 2.834015 2.976274 45 H 1.095603 2.182674 3.501892 4.759855 5.161693 46 H 1.096957 2.183880 2.815577 4.240797 4.999151 47 H 1.096932 2.184103 2.816306 4.236560 5.005072 6 7 8 9 10 6 B 0.000000 7 C 1.605807 0.000000 8 C 2.580566 1.547288 0.000000 9 H 2.760214 2.195535 1.096435 0.000000 10 H 2.900945 2.205643 1.096368 1.765138 0.000000 11 H 3.549851 2.202868 1.095747 1.761846 1.767899 12 C 2.621190 1.561213 2.591505 3.544190 2.849929 13 C 4.003113 2.590123 2.990593 4.035092 3.246063 14 H 4.794700 3.535771 4.039735 5.103525 4.158967 15 H 4.361247 2.828178 3.226444 4.126973 3.774423 16 H 4.322767 2.906637 2.724159 3.780183 2.748875 17 C 3.139728 2.551880 3.934720 4.738013 4.317449 18 H 4.095738 3.513952 4.764586 5.661779 5.001367 19 H 2.765723 2.784491 4.283724 4.932660 4.631081 20 H 3.605270 2.836913 4.199579 4.906552 4.807100 21 H 2.766017 2.174491 2.920114 3.881165 2.759352 22 H 2.236106 1.101171 2.138879 2.530669 3.071457 23 C 1.607799 2.772298 3.270723 3.490584 3.015386 24 C 2.562017 3.720213 4.571104 4.939240 4.319823 25 H 2.805266 3.575487 4.600255 5.175618 4.391791 26 H 3.535786 4.637690 5.287465 5.647728 4.840694 27 H 2.821977 4.190110 5.196633 5.434282 5.115171 28 C 2.736017 3.980996 4.067857 3.914450 3.713054 29 C 3.281312 4.112964 3.641079 3.205919 3.254415 30 H 4.314892 5.198950 4.654892 4.118554 4.235604 31 H 3.541332 3.997476 3.242091 2.989437 2.592321 32 H 3.029636 3.754902 3.250984 2.553107 3.188625 33 C 3.360306 4.856430 5.157177 4.824600 5.027651 34 H 4.389055 5.819370 5.934610 5.504630 5.717801 35 H 3.172116 4.632779 4.967812 4.486281 5.062377 36 H 3.623784 5.205881 5.767024 5.576020 5.652043 37 H 3.611943 4.759717 4.791612 4.760511 4.227268 38 H 2.211492 2.756914 2.922562 3.359265 2.352113 39 H 2.298157 3.723684 4.738170 4.592435 5.116594 40 H 2.777022 2.791608 3.685371 3.492755 4.617958 41 H 4.609618 5.033622 6.117900 5.904821 6.983938 42 H 4.574734 5.127389 5.845612 5.332188 6.694340 43 H 4.441550 5.659469 6.504428 6.061755 7.041664 44 H 4.466636 5.564217 6.743087 6.566985 7.309789 45 H 6.703948 7.807559 8.808359 8.417950 9.418418 46 H 6.524242 7.407835 8.231195 7.707961 8.966885 47 H 6.542695 7.336471 8.424211 8.115951 9.182068 11 12 13 14 15 11 H 0.000000 12 C 2.888328 0.000000 13 C 2.704088 1.538207 0.000000 14 H 3.766513 2.178653 1.096874 0.000000 15 H 2.714543 2.187119 1.098223 1.770522 0.000000 16 H 2.273621 2.202038 1.094545 1.766345 1.772092 17 C 4.231588 1.539778 2.508386 2.685422 2.820944 18 H 4.969947 2.188845 2.751412 2.469077 3.188344 19 H 4.804251 2.203989 3.484600 3.716635 3.824505 20 H 4.329073 2.180672 2.755560 3.003518 2.620892 21 H 3.380499 1.100754 2.139123 2.506507 3.066015 22 H 2.445054 2.138900 2.858303 3.808101 2.666787 23 C 4.320055 3.329598 4.689507 5.334705 5.334362 24 C 5.537438 3.766504 5.217364 5.601824 5.942554 25 H 5.432061 3.188274 4.588216 4.807380 5.357325 26 H 6.254750 4.596856 5.947655 6.253754 6.771608 27 H 6.180906 4.380430 5.899251 6.298681 6.500658 28 C 5.151957 4.798411 6.062552 6.778141 6.662989 29 C 4.635151 5.174306 6.182702 7.035235 6.686083 30 H 5.597817 6.267478 7.255291 8.102626 7.757073 31 H 4.131371 4.893397 5.702167 6.528380 6.277892 32 H 4.204444 5.057083 6.022874 6.971747 6.354222 33 C 6.246383 5.795606 7.172989 7.899794 7.656140 34 H 7.009780 6.788034 8.115732 8.856454 8.616422 35 H 6.016434 5.770756 7.123128 7.930855 7.455416 36 H 6.855145 5.944019 7.411304 8.030527 7.929001 37 H 5.837133 5.331236 6.549620 7.154241 7.275588 38 H 3.880604 3.051163 4.192444 4.799560 4.973176 39 H 5.675997 4.603699 6.054599 6.737459 6.270814 40 H 4.141527 3.950588 4.852808 5.720640 4.539289 41 H 6.592840 5.884626 6.880284 7.556189 6.519263 42 H 6.384450 6.336013 7.333497 8.179292 7.004885 43 H 7.347045 6.727458 8.063550 8.810230 8.061988 44 H 7.521959 6.290203 7.640819 8.220526 7.632118 45 H 9.565923 8.698016 9.997408 10.635642 9.887519 46 H 8.876533 8.492650 9.643703 10.397422 9.388194 47 H 9.024890 8.149676 9.292356 9.900728 9.021056 16 17 18 19 20 16 H 0.000000 17 C 3.479930 0.000000 18 H 3.731202 1.096593 0.000000 19 H 4.358645 1.095203 1.771635 0.000000 20 H 3.799050 1.097920 1.770908 1.765121 0.000000 21 H 2.472793 2.150440 2.481095 2.540359 3.069189 22 H 3.342407 2.674152 3.708678 2.967477 2.508124 23 C 4.803420 3.995223 4.696350 3.550368 4.756397 24 C 5.528413 3.937624 4.395040 3.241085 4.835249 25 H 5.022145 3.159630 3.434227 2.532210 4.151410 26 H 6.141089 4.860126 5.175719 4.221606 5.822857 27 H 6.328008 4.255645 4.771803 3.348752 5.018460 28 C 6.017171 5.528950 6.259635 5.036017 6.219843 29 C 5.921777 6.187260 6.992949 5.902303 6.757769 30 H 6.943641 7.265513 8.061588 6.935520 7.837284 31 H 5.279414 6.100176 6.824555 5.987289 6.717078 32 H 5.817559 6.033753 6.948659 5.784740 6.438385 33 C 7.267322 6.238550 7.029337 5.544564 6.814644 34 H 8.120616 7.307263 8.082817 6.630464 7.893987 35 H 7.272115 6.156805 7.056697 5.477399 6.568299 36 H 7.628782 6.147411 6.851869 5.317756 6.766124 37 H 6.437832 6.075396 6.664219 5.587152 6.885656 38 H 4.116232 4.033876 4.607729 3.852167 4.873753 39 H 6.537847 4.463557 5.365704 3.625030 4.736504 40 H 5.381820 3.944479 5.023307 3.752660 3.567428 41 H 7.594693 5.304216 6.226952 4.802822 4.788567 42 H 7.839112 6.155320 7.190616 5.688836 5.767907 43 H 8.560448 6.474003 7.409823 5.662221 6.461222 44 H 8.325769 5.653885 6.460689 4.752449 5.588453 45 H 10.640886 8.108455 8.928457 7.243218 7.933445 46 H 10.218799 8.074809 9.010268 7.378185 7.752494 47 H 10.023438 7.430007 8.242910 6.701405 7.037871 21 22 23 24 25 21 H 0.000000 22 H 3.043551 0.000000 23 C 2.891750 3.688072 0.000000 24 C 3.176260 4.546786 1.552824 0.000000 25 H 2.555979 4.368765 2.206727 1.096093 0.000000 26 H 3.824716 5.543234 2.195321 1.098647 1.767598 27 H 3.989693 4.826426 2.215328 1.095385 1.763237 28 C 4.365887 4.809554 1.564822 2.561843 3.519254 29 C 4.867695 4.878057 2.570908 3.928391 4.740302 30 H 5.924170 5.925243 3.524101 4.723172 5.624667 31 H 4.503367 4.865212 2.783448 4.176218 4.819124 32 H 4.987486 4.318659 2.894235 4.350137 5.089333 33 C 5.506790 5.465291 2.633090 3.156428 4.210408 34 H 6.445977 6.441912 3.557585 4.072105 5.155915 35 H 5.689668 5.044700 2.993505 3.694911 4.642343 36 H 5.611901 5.797574 2.865840 2.812790 3.858123 37 H 4.695213 5.685389 2.137550 2.682258 3.637750 38 H 2.391073 3.824131 1.100478 2.134604 2.458748 39 H 4.763935 3.874385 2.929138 3.106470 3.635024 40 H 4.735475 2.040668 4.349007 5.099215 5.178662 41 H 6.617983 4.324409 5.989614 6.275446 6.365649 42 H 6.998999 4.511017 5.859614 6.472265 6.807970 43 H 7.046798 5.484105 5.153945 5.385659 5.966273 44 H 6.654000 5.322229 5.290472 5.132625 5.439023 45 H 9.092363 7.465673 7.456950 7.389240 7.833755 46 H 9.030744 6.908019 7.512755 7.786712 8.229859 47 H 8.726779 6.781224 7.608558 7.613032 7.853791 26 27 28 29 30 26 H 0.000000 27 H 1.769009 0.000000 28 C 2.720066 2.929335 0.000000 29 C 4.122975 4.376937 1.536480 0.000000 30 H 4.748651 5.087673 2.181664 1.096913 0.000000 31 H 4.310344 4.846847 2.191901 1.095974 1.771685 32 H 4.775839 4.666394 2.189964 1.097653 1.768042 33 C 3.355717 2.962987 1.537734 2.511520 2.732611 34 H 4.050782 3.913124 2.170955 2.756271 2.521238 35 H 4.147673 3.378972 2.191864 2.755918 3.049871 36 H 2.955604 2.325880 2.201636 3.486080 3.757611 37 H 2.379639 3.187673 1.102334 2.135395 2.464650 38 H 2.496176 3.073029 2.121360 2.702858 3.674956 39 H 4.004145 2.480075 3.343072 4.249239 4.960952 40 H 6.152727 4.950647 5.107161 5.251223 6.136894 41 H 7.312680 5.712340 6.620059 7.061768 7.804846 42 H 7.436738 5.969925 6.121911 6.278699 6.868081 43 H 6.153590 4.599599 5.108963 5.711473 6.128807 44 H 5.989244 4.244048 5.690019 6.559532 7.161933 45 H 8.122592 6.440271 7.495744 8.195471 8.559857 46 H 8.620987 6.994568 7.536667 7.927440 8.305547 47 H 8.503816 6.764494 7.945501 8.563993 9.100893 31 32 33 34 35 31 H 0.000000 32 H 1.771277 0.000000 33 C 3.480622 2.793975 0.000000 34 H 3.751054 3.159433 1.096927 0.000000 35 H 3.787276 2.588840 1.094923 1.766408 0.000000 36 H 4.353719 3.802606 1.095562 1.766307 1.772757 37 H 2.498963 3.066920 2.130153 2.416158 3.060313 38 H 2.461727 3.168406 3.505552 4.280768 3.933570 39 H 4.980034 3.941073 2.836524 3.848442 2.333172 40 H 5.632779 4.468878 5.180428 6.119624 4.428247 41 H 7.667869 6.326545 6.174852 7.059264 5.325228 42 H 6.981959 5.409593 5.559988 6.279677 4.546378 43 H 6.633344 5.170550 4.056842 4.679852 3.181186 44 H 7.347505 6.122082 4.861692 5.682079 4.218707 45 H 9.126587 7.667754 6.336234 6.848322 5.570977 46 H 8.817232 7.200160 6.514958 7.031532 5.554860 47 H 9.371287 7.917289 7.048220 7.739708 6.212409 36 37 38 39 40 36 H 0.000000 37 H 2.526995 0.000000 38 H 3.826751 2.367372 0.000000 39 H 2.666593 4.216375 3.976915 0.000000 40 H 5.456087 6.143123 4.924671 3.047540 0.000000 41 H 6.133325 7.614406 6.805363 3.549424 2.471234 42 H 5.766656 7.185011 6.690113 3.517413 2.485684 43 H 3.939762 6.000689 6.202889 2.375925 3.849828 44 H 4.452676 6.501464 6.316215 2.410932 3.834889 45 H 5.985958 8.297322 8.522380 4.553403 5.655560 46 H 6.452179 8.479615 8.506507 4.704191 4.917779 47 H 6.779701 8.844052 8.591073 4.722623 4.908041 41 42 43 44 45 41 H 0.000000 42 H 1.741625 0.000000 43 H 3.071307 2.522683 0.000000 44 H 2.525829 3.070819 1.756766 0.000000 45 H 3.774077 3.778287 2.502682 2.504511 0.000000 46 H 3.118870 2.586862 2.529057 3.083298 1.770227 47 H 2.581246 3.129227 3.082914 2.529134 1.770248 46 47 46 H 0.000000 47 H 1.769857 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.454387 -1.038960 -0.077013 2 6 0 3.981903 -0.630863 -0.191790 3 6 0 3.072234 -1.455004 0.724962 4 6 0 1.598987 -1.143899 0.683375 5 6 0 0.977146 -0.192042 -0.043135 6 5 0 -0.552595 0.109832 0.019442 7 6 0 -1.577487 -0.943891 0.665879 8 6 0 -2.333610 -0.285700 1.844507 9 1 0 -1.635775 0.169011 2.557552 10 1 0 -3.012465 0.505593 1.505341 11 1 0 -2.930764 -1.015509 2.402582 12 6 0 -2.534117 -1.552041 -0.407621 13 6 0 -3.674349 -2.389866 0.195704 14 1 0 -4.270823 -2.853397 -0.599588 15 1 0 -3.278600 -3.197605 0.825810 16 1 0 -4.354684 -1.789756 0.808109 17 6 0 -1.748808 -2.415818 -1.411661 18 1 0 -2.401928 -2.784498 -2.211676 19 1 0 -0.922911 -1.868102 -1.877889 20 1 0 -1.315190 -3.289656 -0.907863 21 1 0 -2.999309 -0.724419 -0.964663 22 1 0 -1.023944 -1.797589 1.087029 23 6 0 -1.126394 1.455825 -0.646948 24 6 0 -0.934922 1.358393 -2.184838 25 1 0 -1.465348 0.496066 -2.604910 26 1 0 -1.327272 2.256614 -2.681110 27 1 0 0.118321 1.259294 -2.468963 28 6 0 -0.626411 2.841360 -0.118762 29 6 0 -1.019315 3.073459 1.348387 30 1 0 -0.767896 4.094157 1.661725 31 1 0 -2.094246 2.929845 1.506679 32 1 0 -0.488436 2.385232 2.018725 33 6 0 0.871416 3.136302 -0.303557 34 1 0 1.078310 4.183984 -0.052944 35 1 0 1.489020 2.514607 0.352885 36 1 0 1.203886 2.975506 -1.334995 37 1 0 -1.167817 3.591798 -0.717812 38 1 0 -2.213868 1.481400 -0.480228 39 1 0 1.615012 0.424472 -0.676267 40 1 0 1.000465 -1.773788 1.343010 41 1 0 3.197856 -2.526861 0.499593 42 1 0 3.413128 -1.353609 1.768605 43 1 0 3.876955 0.434604 0.050732 44 1 0 3.649296 -0.744125 -1.231841 45 1 0 6.085730 -0.436989 -0.739873 46 1 0 5.824920 -0.906438 0.946929 47 1 0 5.597389 -2.092531 -0.346827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5019914 0.3094365 0.2337706 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1150.8445447930 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.90D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999967 0.001262 0.001379 -0.007898 Ang= 0.93 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999787 0.019292 0.007362 0.000552 Ang= 2.37 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) = -615.124986147 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0103 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 -0.000083478 0.000117714 -0.000120481 2 6 -0.000132505 -0.000236652 0.000044188 3 6 -0.000081198 0.000508880 -0.000181799 4 6 0.000568109 -0.000174977 0.000500014 5 6 -0.001072140 0.000132517 -0.000595809 6 5 0.000610240 -0.000000775 -0.000007564 7 6 -0.000022275 0.000403936 0.001276095 8 6 -0.000039843 0.000032164 -0.000475566 9 1 -0.000258349 0.000109314 0.000155505 10 1 0.000057777 0.000079391 -0.000096961 11 1 -0.000056098 -0.000049130 0.000039627 12 6 0.000453750 -0.000164495 -0.000500647 13 6 -0.000000252 0.000074390 0.000287802 14 1 -0.000040132 -0.000016030 -0.000080873 15 1 -0.000010687 -0.000100806 0.000000667 16 1 0.000010698 -0.000022698 0.000070592 17 6 -0.000426616 0.000381039 0.000086602 18 1 -0.000070277 -0.000031858 -0.000048051 19 1 0.000377640 0.000322842 0.000202045 20 1 0.000210904 -0.000091547 0.000029512 21 1 -0.000203561 0.000208212 0.000159402 22 1 -0.000129139 -0.000109676 -0.000203720 23 6 0.000378028 0.000013212 -0.000005566 24 6 -0.000582065 -0.000046331 0.000295239 25 1 0.000044220 0.000025165 -0.000046522 26 1 0.000083560 0.000013741 -0.000096880 27 1 0.000240812 -0.000083084 0.000096187 28 6 -0.000240930 -0.000680766 0.000226118 29 6 -0.000049560 0.000021928 -0.000257375 30 1 -0.000155233 0.000033046 0.000057915 31 1 -0.000053465 0.000038228 -0.000004057 32 1 0.000063239 -0.000118815 0.000026560 33 6 0.000108779 -0.000067979 -0.000614689 34 1 0.000078058 -0.000013377 0.000110685 35 1 0.000015803 -0.000464070 0.000141398 36 1 0.000037749 -0.000043191 0.000017303 37 1 -0.000094108 -0.000006329 -0.000075712 38 1 0.000069225 -0.000069735 -0.000562473 39 1 0.000503361 0.000400851 0.000108761 40 1 -0.000124924 -0.000160408 -0.000031896 41 1 -0.000070495 -0.000066812 -0.000035710 42 1 -0.000015430 -0.000131273 0.000077296 43 1 -0.000014147 0.000071903 -0.000036209 44 1 0.000029868 0.000074923 -0.000046639 45 1 0.000036026 -0.000022323 0.000035057 46 1 0.000017703 -0.000036560 0.000051719 47 1 0.000031354 -0.000053698 0.000028911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276095 RMS 0.000258211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458793 RMS 0.000290169 Search for a local minimum. Step number 19 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 DE= -3.78D-04 DEPred=-1.88D-04 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.3721D+00 7.3586D-01 Trust test= 2.01D+00 RLast= 2.45D-01 DXMaxT set to 8.16D-01 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00223 0.00226 0.00237 0.00237 Eigenvalues --- 0.00238 0.00240 0.00248 0.00261 0.00281 Eigenvalues --- 0.00349 0.00462 0.00509 0.01368 0.01556 Eigenvalues --- 0.01831 0.02106 0.03131 0.03295 0.03404 Eigenvalues --- 0.03433 0.03497 0.03677 0.04293 0.04644 Eigenvalues --- 0.04677 0.04887 0.04919 0.05032 0.05056 Eigenvalues --- 0.05164 0.05179 0.05243 0.05258 0.05285 Eigenvalues --- 0.05327 0.05355 0.05388 0.05392 0.05399 Eigenvalues --- 0.05414 0.05450 0.05455 0.05485 0.05510 Eigenvalues --- 0.05555 0.05801 0.06143 0.08256 0.10001 Eigenvalues --- 0.12169 0.13258 0.14796 0.14924 0.15214 Eigenvalues --- 0.15551 0.15910 0.15962 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16008 0.16009 0.16014 0.16020 Eigenvalues --- 0.16044 0.16084 0.16090 0.16130 0.16185 Eigenvalues --- 0.16667 0.16944 0.17751 0.17953 0.19029 Eigenvalues --- 0.20435 0.21175 0.21557 0.21820 0.21993 Eigenvalues --- 0.22119 0.22892 0.25729 0.26521 0.27522 Eigenvalues --- 0.27946 0.27999 0.28340 0.28424 0.28518 Eigenvalues --- 0.28536 0.28552 0.28632 0.29939 0.30862 Eigenvalues --- 0.32126 0.33109 0.33343 0.34491 0.34698 Eigenvalues --- 0.34728 0.34787 0.34802 0.34809 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34822 0.34827 Eigenvalues --- 0.34848 0.34949 0.34969 0.35061 0.35080 Eigenvalues --- 0.35312 0.36275 0.37726 0.45924 0.65265 RFO step: Lambda=-2.54895664D-04 EMin= 1.97627995D-03 Quartic linear search produced a step of -0.02472. Iteration 1 RMS(Cart)= 0.06049680 RMS(Int)= 0.00116849 Iteration 2 RMS(Cart)= 0.00196061 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000797 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89562 -0.00001 0.00003 -0.00002 0.00001 2.89563 R2 2.07039 0.00003 0.00000 -0.00003 -0.00003 2.07036 R3 2.07295 0.00004 0.00000 -0.00011 -0.00010 2.07285 R4 2.07290 0.00004 0.00000 -0.00007 -0.00006 2.07284 R5 2.89513 -0.00014 0.00002 -0.00032 -0.00030 2.89483 R6 2.07444 0.00005 -0.00000 -0.00002 -0.00003 2.07442 R7 2.07454 0.00006 0.00001 -0.00017 -0.00016 2.07438 R8 2.84652 -0.00039 0.00004 -0.00030 -0.00026 2.84625 R9 2.08338 0.00007 -0.00002 0.00015 0.00013 2.08351 R10 2.08357 0.00008 -0.00002 0.00004 0.00002 2.08359 R11 2.54976 0.00018 0.00002 -0.00087 -0.00085 2.54891 R12 2.06154 0.00018 0.00000 0.00044 0.00045 2.06199 R13 2.94891 -0.00058 -0.00005 0.00067 0.00063 2.94954 R14 2.05956 0.00063 0.00007 0.00038 0.00045 2.06001 R15 3.03454 -0.00069 -0.00007 0.00030 0.00024 3.03477 R16 3.03830 -0.00118 -0.00014 -0.00062 -0.00075 3.03755 R17 2.92395 0.00024 -0.00003 0.00225 0.00222 2.92617 R18 2.95027 -0.00024 -0.00017 -0.00076 -0.00093 2.94934 R19 2.08091 0.00004 0.00000 -0.00064 -0.00064 2.08028 R20 2.07196 0.00019 0.00004 0.00024 0.00028 2.07224 R21 2.07184 0.00011 0.00006 -0.00079 -0.00073 2.07111 R22 2.07066 0.00006 -0.00000 -0.00005 -0.00005 2.07061 R23 2.90679 -0.00008 0.00000 -0.00006 -0.00006 2.90673 R24 2.90976 -0.00037 0.00013 -0.00235 -0.00222 2.90754 R25 2.08012 0.00007 -0.00003 -0.00028 -0.00030 2.07982 R26 2.07279 0.00007 0.00000 0.00007 0.00007 2.07286 R27 2.07534 0.00009 -0.00000 0.00017 0.00017 2.07551 R28 2.06839 -0.00002 0.00003 -0.00053 -0.00050 2.06788 R29 2.07226 0.00004 -0.00000 0.00003 0.00003 2.07229 R30 2.06963 0.00049 0.00005 -0.00024 -0.00019 2.06945 R31 2.07477 0.00004 -0.00000 0.00002 0.00002 2.07479 R32 2.93441 -0.00031 -0.00012 0.00026 0.00015 2.93456 R33 2.95709 -0.00120 -0.00001 -0.00141 -0.00142 2.95567 R34 2.07960 0.00028 0.00000 -0.00013 -0.00013 2.07947 R35 2.07132 0.00002 -0.00002 -0.00026 -0.00028 2.07103 R36 2.07614 0.00006 -0.00002 0.00021 0.00019 2.07634 R37 2.06998 0.00027 0.00004 -0.00018 -0.00014 2.06984 R38 2.90353 0.00009 0.00005 -0.00031 -0.00027 2.90326 R39 2.90590 0.00002 0.00004 -0.00016 -0.00012 2.90577 R40 2.08311 0.00001 -0.00003 -0.00011 -0.00014 2.08297 R41 2.07286 0.00005 -0.00000 0.00006 0.00006 2.07292 R42 2.07109 0.00005 -0.00001 0.00033 0.00032 2.07141 R43 2.07426 0.00009 0.00000 -0.00059 -0.00059 2.07367 R44 2.07289 0.00006 0.00001 -0.00003 -0.00002 2.07287 R45 2.06910 0.00044 0.00003 0.00028 0.00031 2.06942 R46 2.07031 0.00004 0.00004 -0.00059 -0.00056 2.06975 A1 1.94132 0.00004 -0.00000 0.00005 0.00005 1.94137 A2 1.94158 0.00006 -0.00000 0.00004 0.00004 1.94161 A3 1.94191 0.00005 0.00002 -0.00030 -0.00029 1.94163 A4 1.87939 -0.00005 -0.00001 0.00010 0.00010 1.87949 A5 1.87946 -0.00005 0.00000 -0.00004 -0.00003 1.87942 A6 1.87716 -0.00006 -0.00001 0.00016 0.00015 1.87731 A7 1.96329 0.00003 -0.00001 0.00002 0.00001 1.96330 A8 1.91115 0.00003 0.00000 0.00025 0.00025 1.91140 A9 1.91202 0.00000 0.00000 0.00006 0.00007 1.91208 A10 1.91044 -0.00004 -0.00001 -0.00018 -0.00019 1.91025 A11 1.90870 0.00000 0.00003 -0.00011 -0.00008 1.90862 A12 1.85509 -0.00003 -0.00000 -0.00005 -0.00005 1.85503 A13 2.04105 -0.00002 -0.00000 -0.00005 -0.00005 2.04099 A14 1.91030 0.00007 -0.00001 -0.00004 -0.00005 1.91025 A15 1.91065 -0.00001 -0.00003 0.00040 0.00036 1.91102 A16 1.88241 -0.00007 0.00010 -0.00168 -0.00158 1.88083 A17 1.88550 0.00008 -0.00008 0.00207 0.00199 1.88749 A18 1.82107 -0.00005 0.00003 -0.00079 -0.00077 1.82031 A19 2.22853 0.00005 -0.00002 -0.00044 -0.00046 2.22807 A20 1.98302 -0.00010 -0.00005 0.00073 0.00067 1.98370 A21 2.07151 0.00006 0.00007 -0.00023 -0.00016 2.07135 A22 2.17325 0.00059 -0.00012 0.00517 0.00505 2.17830 A23 2.02876 -0.00012 0.00014 -0.00229 -0.00215 2.02661 A24 2.08013 -0.00047 -0.00003 -0.00266 -0.00269 2.07744 A25 2.11165 0.00052 0.00006 -0.00664 -0.00660 2.10505 A26 2.08884 -0.00079 -0.00020 -0.00404 -0.00427 2.08457 A27 2.08107 0.00027 0.00015 0.01136 0.01149 2.09256 A28 1.91708 0.00118 -0.00044 -0.00109 -0.00151 1.91557 A29 1.94969 -0.00078 0.00046 0.00969 0.01014 1.95983 A30 1.91968 -0.00018 0.00002 -0.00187 -0.00186 1.91782 A31 1.97147 -0.00060 0.00018 -0.00741 -0.00723 1.96424 A32 1.85887 -0.00003 -0.00001 0.00005 0.00003 1.85890 A33 1.84316 0.00041 -0.00022 0.00025 0.00001 1.84317 A34 1.93989 0.00039 0.00003 0.00243 0.00246 1.94235 A35 1.95406 -0.00017 -0.00011 -0.00133 -0.00144 1.95262 A36 1.95083 -0.00004 -0.00006 -0.00177 -0.00182 1.94901 A37 1.87125 -0.00008 0.00008 0.00086 0.00094 1.87218 A38 1.86696 -0.00018 -0.00002 -0.00008 -0.00010 1.86686 A39 1.87635 0.00006 0.00009 -0.00003 0.00006 1.87641 A40 1.97870 -0.00036 -0.00003 -0.00362 -0.00365 1.97505 A41 1.93304 -0.00005 -0.00015 0.00246 0.00232 1.93536 A42 1.89024 0.00004 0.00005 -0.00166 -0.00161 1.88863 A43 1.90527 0.00050 -0.00007 0.00105 0.00098 1.90625 A44 1.86998 0.00007 -0.00001 0.00156 0.00155 1.87153 A45 1.88319 -0.00019 0.00022 0.00030 0.00052 1.88371 A46 1.92719 0.00009 0.00004 0.00079 0.00083 1.92802 A47 1.93749 -0.00000 0.00000 -0.00083 -0.00083 1.93666 A48 1.96229 -0.00006 -0.00004 -0.00035 -0.00039 1.96191 A49 1.87669 -0.00004 0.00001 -0.00015 -0.00015 1.87654 A50 1.87482 0.00000 0.00001 0.00012 0.00013 1.87495 A51 1.88202 0.00001 -0.00002 0.00045 0.00043 1.88245 A52 1.93966 -0.00006 0.00006 -0.00103 -0.00097 1.93869 A53 1.96237 -0.00032 0.00015 -0.00343 -0.00328 1.95909 A54 1.92698 0.00037 -0.00008 0.00361 0.00353 1.93050 A55 1.88253 0.00012 -0.00002 -0.00052 -0.00054 1.88198 A56 1.87801 -0.00009 -0.00001 -0.00025 -0.00026 1.87775 A57 1.87082 -0.00002 -0.00012 0.00176 0.00164 1.87246 A58 1.89015 0.00050 0.00024 0.00207 0.00230 1.89245 A59 2.07981 -0.00146 -0.00050 -0.00472 -0.00521 2.07460 A60 1.88529 0.00035 0.00014 0.00375 0.00389 1.88918 A61 1.92885 0.00056 -0.00011 -0.00071 -0.00082 1.92803 A62 1.84767 -0.00042 0.00018 -0.00202 -0.00184 1.84583 A63 1.81731 0.00054 0.00012 0.00192 0.00204 1.81936 A64 1.94900 0.00004 -0.00012 0.00287 0.00275 1.95175 A65 1.93054 0.00012 -0.00002 0.00036 0.00034 1.93088 A66 1.96181 0.00005 -0.00008 0.00060 0.00052 1.96233 A67 1.87263 -0.00010 0.00000 -0.00143 -0.00142 1.87121 A68 1.86996 -0.00005 0.00012 -0.00155 -0.00143 1.86853 A69 1.87568 -0.00008 0.00011 -0.00114 -0.00103 1.87465 A70 1.95449 -0.00003 0.00008 -0.00015 -0.00008 1.95442 A71 2.02694 -0.00091 -0.00018 -0.00170 -0.00187 2.02506 A72 1.83632 0.00031 0.00003 -0.00096 -0.00093 1.83539 A73 1.91225 0.00072 0.00013 0.00123 0.00136 1.91361 A74 1.86553 -0.00019 -0.00002 -0.00064 -0.00066 1.86487 A75 1.85721 0.00013 -0.00003 0.00231 0.00228 1.85949 A76 1.93341 0.00025 -0.00002 0.00098 0.00097 1.93438 A77 1.94865 0.00004 -0.00002 -0.00042 -0.00044 1.94821 A78 1.94416 -0.00020 0.00005 -0.00151 -0.00145 1.94271 A79 1.88124 -0.00012 -0.00007 0.00028 0.00021 1.88145 A80 1.87353 -0.00003 0.00008 -0.00047 -0.00039 1.87314 A81 1.87968 0.00005 -0.00003 0.00118 0.00115 1.88084 A82 1.91713 0.00020 0.00007 0.00061 0.00068 1.91781 A83 1.94816 -0.00002 -0.00005 -0.00014 -0.00019 1.94797 A84 1.96122 -0.00001 -0.00005 0.00056 0.00051 1.96173 A85 1.87438 -0.00002 0.00007 -0.00064 -0.00057 1.87382 A86 1.87343 -0.00007 -0.00000 -0.00003 -0.00003 1.87340 A87 1.88591 -0.00009 -0.00003 -0.00043 -0.00045 1.88546 D1 -3.14094 0.00001 0.00002 0.00016 0.00017 -3.14076 D2 -1.01258 0.00000 -0.00001 0.00012 0.00011 -1.01247 D3 1.01550 -0.00001 -0.00001 0.00024 0.00023 1.01573 D4 -1.04583 0.00001 0.00001 0.00035 0.00036 -1.04548 D5 1.08252 0.00000 -0.00002 0.00031 0.00029 1.08282 D6 3.11060 -0.00001 -0.00002 0.00043 0.00041 3.11101 D7 1.04684 0.00001 0.00001 0.00037 0.00038 1.04722 D8 -3.10799 0.00001 -0.00002 0.00033 0.00031 -3.10767 D9 -1.07991 -0.00001 -0.00002 0.00045 0.00043 -1.07948 D10 -3.13291 0.00005 -0.00012 0.00316 0.00303 -3.12988 D11 -0.98661 -0.00000 -0.00000 0.00082 0.00082 -0.98579 D12 0.99950 -0.00003 0.00001 0.00006 0.00007 0.99958 D13 1.02151 0.00003 -0.00011 0.00295 0.00284 1.02436 D14 -3.11537 -0.00003 0.00001 0.00061 0.00063 -3.11474 D15 -1.12926 -0.00006 0.00002 -0.00014 -0.00012 -1.12937 D16 -1.00428 0.00008 -0.00011 0.00318 0.00306 -1.00122 D17 1.14203 0.00002 0.00001 0.00084 0.00085 1.14287 D18 3.12814 -0.00001 0.00002 0.00008 0.00010 3.12824 D19 -0.03545 0.00001 0.00004 0.00573 0.00577 -0.02967 D20 3.12352 -0.00002 0.00020 0.00115 0.00135 3.12487 D21 -2.19604 0.00000 -0.00003 0.00722 0.00719 -2.18885 D22 0.96293 -0.00003 0.00013 0.00264 0.00277 0.96569 D23 2.12818 0.00005 -0.00007 0.00795 0.00788 2.13606 D24 -0.99604 0.00002 0.00009 0.00337 0.00346 -0.99258 D25 -3.09044 0.00004 0.00035 -0.00872 -0.00837 -3.09880 D26 0.00160 -0.00003 0.00015 -0.00340 -0.00325 -0.00164 D27 0.03301 0.00008 0.00019 -0.00393 -0.00374 0.02927 D28 3.12505 0.00000 -0.00001 0.00139 0.00138 3.12643 D29 -0.28784 -0.00001 0.00101 0.01116 0.01213 -0.27571 D30 2.91559 -0.00001 0.00073 -0.00217 -0.00140 2.91419 D31 2.90466 0.00005 0.00121 0.00568 0.00685 2.91151 D32 -0.17509 0.00005 0.00093 -0.00766 -0.00668 -0.18177 D33 2.11447 0.00017 -0.00137 -0.04539 -0.04677 2.06770 D34 -1.96690 -0.00030 -0.00112 -0.04875 -0.04988 -2.01678 D35 0.07394 -0.00038 -0.00111 -0.04371 -0.04483 0.02911 D36 -1.08869 0.00013 -0.00109 -0.03265 -0.03373 -1.12242 D37 1.11312 -0.00033 -0.00085 -0.03600 -0.03684 1.07628 D38 -3.12922 -0.00042 -0.00083 -0.03096 -0.03179 3.12218 D39 1.16160 0.00003 -0.00033 -0.02780 -0.02811 1.13349 D40 -1.06178 -0.00001 0.00002 -0.02479 -0.02476 -1.08653 D41 -3.12799 -0.00004 0.00008 -0.02721 -0.02711 3.12809 D42 -1.91924 0.00002 -0.00061 -0.04027 -0.04091 -1.96015 D43 2.14057 -0.00002 -0.00026 -0.03727 -0.03755 2.10302 D44 0.07436 -0.00005 -0.00020 -0.03968 -0.03990 0.03446 D45 -0.90918 -0.00033 0.00055 0.01347 0.01402 -0.89516 D46 1.18303 -0.00027 0.00059 0.01533 0.01593 1.19896 D47 -2.99378 -0.00034 0.00059 0.01311 0.01371 -2.98007 D48 -3.09858 0.00023 0.00015 0.00708 0.00723 -3.09135 D49 -1.00637 0.00028 0.00019 0.00895 0.00914 -0.99723 D50 1.10001 0.00021 0.00019 0.00673 0.00692 1.10693 D51 1.16908 0.00008 0.00033 0.01068 0.01101 1.18008 D52 -3.02189 0.00013 0.00037 0.01255 0.01291 -3.00898 D53 -0.91552 0.00006 0.00037 0.01032 0.01069 -0.90482 D54 -2.97965 -0.00047 0.00042 -0.05312 -0.05268 -3.03233 D55 1.15492 -0.00082 0.00064 -0.05371 -0.05306 1.10186 D56 -0.90690 -0.00058 0.00043 -0.05450 -0.05405 -0.96096 D57 -0.80796 0.00003 0.00035 -0.05269 -0.05235 -0.86031 D58 -2.95657 -0.00032 0.00057 -0.05328 -0.05273 -3.00930 D59 1.26479 -0.00008 0.00036 -0.05407 -0.05372 1.21107 D60 1.21694 -0.00008 0.00029 -0.05631 -0.05602 1.16092 D61 -0.93167 -0.00043 0.00051 -0.05691 -0.05640 -0.98807 D62 -2.99350 -0.00019 0.00030 -0.05770 -0.05740 -3.05089 D63 -3.06848 -0.00008 -0.00004 -0.00644 -0.00648 -3.07496 D64 -0.98881 -0.00008 -0.00000 -0.00665 -0.00665 -0.99546 D65 1.12116 -0.00010 -0.00005 -0.00690 -0.00695 1.11420 D66 -0.90465 -0.00003 -0.00029 -0.00502 -0.00531 -0.90996 D67 1.17502 -0.00002 -0.00026 -0.00522 -0.00549 1.16954 D68 -2.99820 -0.00005 -0.00031 -0.00548 -0.00579 -3.00399 D69 1.13032 0.00005 -0.00008 -0.00326 -0.00334 1.12698 D70 -3.07319 0.00005 -0.00005 -0.00347 -0.00352 -3.07671 D71 -0.96323 0.00002 -0.00009 -0.00373 -0.00382 -0.96705 D72 -3.06698 -0.00001 -0.00020 -0.01624 -0.01644 -3.08342 D73 -0.95475 -0.00012 -0.00007 -0.02005 -0.02011 -0.97487 D74 1.13362 -0.00010 -0.00018 -0.01761 -0.01779 1.11583 D75 1.02569 0.00014 -0.00002 -0.01408 -0.01410 1.01159 D76 3.13792 0.00003 0.00011 -0.01789 -0.01777 3.12014 D77 -1.05690 0.00005 0.00000 -0.01545 -0.01545 -1.07235 D78 -1.00086 -0.00011 -0.00010 -0.01665 -0.01675 -1.01761 D79 1.11136 -0.00022 0.00004 -0.02046 -0.02042 1.09094 D80 -3.08345 -0.00020 -0.00007 -0.01803 -0.01810 -3.10155 D81 1.04480 0.00051 0.00020 0.00690 0.00709 1.05190 D82 3.12906 0.00049 0.00011 0.00722 0.00733 3.13639 D83 -1.05749 0.00051 0.00019 0.00643 0.00662 -1.05088 D84 -2.93101 -0.00058 -0.00036 0.00175 0.00139 -2.92962 D85 -0.84676 -0.00061 -0.00044 0.00208 0.00163 -0.84512 D86 1.24988 -0.00059 -0.00037 0.00128 0.00091 1.25079 D87 -0.97345 0.00009 -0.00017 0.00260 0.00244 -0.97101 D88 1.11081 0.00007 -0.00026 0.00293 0.00267 1.11348 D89 -3.07574 0.00008 -0.00018 0.00214 0.00196 -3.07379 D90 -1.10942 -0.00005 -0.00142 -0.00210 -0.00352 -1.11294 D91 1.10528 0.00015 -0.00133 -0.00198 -0.00331 1.10197 D92 -3.12962 0.00002 -0.00145 -0.00071 -0.00216 -3.13178 D93 2.96857 -0.00003 -0.00123 -0.00026 -0.00150 2.96707 D94 -1.09992 0.00017 -0.00114 -0.00014 -0.00128 -1.10120 D95 0.94837 0.00004 -0.00126 0.00113 -0.00013 0.94824 D96 0.99158 -0.00007 -0.00145 0.00138 -0.00007 0.99152 D97 -3.07690 0.00013 -0.00136 0.00150 0.00015 -3.07676 D98 -1.02861 -0.00000 -0.00148 0.00277 0.00129 -1.02732 D99 -3.02175 -0.00031 0.00043 0.00781 0.00823 -3.01352 D100 -0.92492 -0.00027 0.00032 0.00855 0.00887 -0.91605 D101 1.17731 -0.00031 0.00031 0.00873 0.00904 1.18635 D102 0.98620 0.00034 0.00050 0.00919 0.00970 0.99590 D103 3.08304 0.00038 0.00039 0.00994 0.01033 3.09337 D104 -1.09792 0.00034 0.00038 0.01012 0.01050 -1.08742 D105 -1.01938 -0.00007 0.00049 0.00620 0.00670 -1.01269 D106 1.07745 -0.00003 0.00038 0.00695 0.00733 1.08478 D107 -3.10351 -0.00007 0.00037 0.00713 0.00750 -3.09601 D108 2.98059 0.00006 0.00030 0.00740 0.00770 2.98830 D109 -1.22554 0.00016 0.00041 0.00691 0.00732 -1.21822 D110 0.89638 0.00002 0.00030 0.00666 0.00695 0.90333 D111 -1.06700 -0.00009 0.00037 0.00688 0.00725 -1.05975 D112 1.01005 0.00000 0.00048 0.00639 0.00687 1.01692 D113 3.13197 -0.00014 0.00037 0.00614 0.00650 3.13847 D114 0.94391 0.00011 0.00039 0.00797 0.00836 0.95227 D115 3.02096 0.00020 0.00049 0.00748 0.00798 3.02894 D116 -1.14031 0.00006 0.00038 0.00723 0.00761 -1.13270 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.306570 0.001800 NO RMS Displacement 0.060758 0.001200 NO Predicted change in Energy=-1.339646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330789 -0.771353 -0.491617 2 6 0 -0.383421 0.122248 -1.511091 3 6 0 -1.785494 -0.388606 -1.857322 4 6 0 -2.572619 0.408050 -2.864462 5 6 0 -2.203111 1.547654 -3.484214 6 5 0 -3.097245 2.350317 -4.480426 7 6 0 -4.400242 1.677057 -5.134595 8 6 0 -5.663907 2.468571 -4.716998 9 1 0 -5.705817 2.607044 -3.630002 10 1 0 -5.691101 3.464745 -5.173155 11 1 0 -6.582544 1.947297 -5.008513 12 6 0 -4.273972 1.524894 -6.682739 13 6 0 -5.567024 1.024780 -7.348985 14 1 0 -5.409591 0.869300 -8.423348 15 1 0 -5.884810 0.065323 -6.919166 16 1 0 -6.394179 1.732555 -7.238025 17 6 0 -3.117091 0.578741 -7.048424 18 1 0 -2.987831 0.515604 -8.135557 19 1 0 -2.164476 0.902047 -6.615701 20 1 0 -3.315836 -0.435709 -6.678504 21 1 0 -4.049614 2.514703 -7.108471 22 1 0 -4.528690 0.655102 -4.746077 23 6 0 -2.668048 3.840747 -4.902496 24 6 0 -1.332541 3.762318 -5.691021 25 1 0 -1.430309 3.156101 -6.598783 26 1 0 -1.007592 4.764545 -6.002789 27 1 0 -0.522164 3.324722 -5.098140 28 6 0 -2.586699 4.944598 -3.797407 29 6 0 -3.957155 5.223888 -3.161649 30 1 0 -3.905103 6.086119 -2.485535 31 1 0 -4.718311 5.438693 -3.920613 32 1 0 -4.305220 4.366601 -2.571682 33 6 0 -1.541113 4.717911 -2.692967 34 1 0 -1.459832 5.614644 -2.066476 35 1 0 -1.820248 3.885877 -2.037967 36 1 0 -0.544618 4.511110 -3.097737 37 1 0 -2.287867 5.862947 -4.328737 38 1 0 -3.413521 4.225204 -5.614790 39 1 0 -1.219228 1.938195 -3.223842 40 1 0 -3.555583 -0.012063 -3.083343 41 1 0 -1.717634 -1.425058 -2.227148 42 1 0 -2.386392 -0.467001 -0.936192 43 1 0 -0.453804 1.144390 -1.117017 44 1 0 0.217067 0.186412 -2.427756 45 1 0 1.329957 -0.387141 -0.258472 46 1 0 -0.231460 -0.829893 0.448407 47 1 0 0.447270 -1.793635 -0.871822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532301 0.000000 3 C 2.547607 1.531880 0.000000 4 C 3.930796 2.589572 1.506173 0.000000 5 C 4.555664 3.039123 2.563256 1.348824 0.000000 6 B 6.116113 4.598487 4.012863 2.580499 1.560828 7 C 7.066442 5.628682 4.673798 3.178693 2.750980 8 C 8.017938 6.608071 5.602080 4.151349 3.787474 9 H 7.596290 6.244348 5.242637 3.903659 3.662309 10 H 8.724934 7.263226 6.410680 4.939471 4.323636 11 H 8.694112 7.347918 6.196623 4.800598 4.654314 12 C 8.050252 6.621914 5.756618 4.326798 3.810452 13 C 9.221377 7.859091 6.815864 5.427501 5.150317 14 H 9.927540 8.579031 7.604545 6.257985 5.927624 15 H 8.980372 7.714648 6.529373 5.246780 5.248915 16 H 9.849303 8.456954 7.395355 5.957071 5.629418 17 C 7.530096 6.192205 5.445774 4.222692 3.804963 18 H 8.432041 7.128901 6.455962 5.288517 4.828654 19 H 6.821365 5.462352 4.944854 3.805576 3.197579 20 H 7.189443 5.967623 5.058454 3.976332 3.921144 21 H 8.588880 7.106017 6.413268 4.962975 4.180909 22 H 6.614358 5.285104 4.118174 2.725385 2.792358 23 C 7.051266 5.527059 5.285775 3.993257 2.736050 24 C 7.096100 5.623411 5.668561 4.558327 3.245401 25 H 7.471535 6.015384 5.930646 4.775124 3.589549 26 H 7.925304 6.489673 6.659204 5.592625 4.256862 27 H 6.222975 4.810614 5.087997 4.207215 2.930582 28 C 7.218870 5.773797 5.731398 4.631506 3.432850 29 C 7.839544 6.443806 6.157716 5.019717 4.086003 30 H 8.303217 6.994250 6.841744 5.844619 4.948920 31 H 8.707244 7.270602 6.842222 5.570173 4.653694 32 H 7.226190 5.875363 5.428750 4.331022 3.632911 33 C 6.203384 4.884383 5.180207 4.434897 3.333893 34 H 6.816704 5.624368 6.015714 5.383650 4.370681 35 H 5.357980 4.062877 4.278440 3.653004 2.775879 36 H 5.955049 4.669640 5.204385 4.582827 3.417899 37 H 8.099061 6.672456 6.741082 5.655182 4.397972 38 H 8.076653 6.546456 6.168977 4.779339 3.629562 39 H 4.148404 2.632442 2.757179 2.074166 1.090111 40 H 4.732595 3.542969 2.185893 1.091157 2.102997 41 H 2.763229 2.164952 1.102546 2.120720 3.263880 42 H 2.770081 2.165552 1.102590 2.125705 3.253436 43 H 2.162586 1.097734 2.161372 2.843437 2.970912 44 H 2.163071 1.097715 2.160160 2.832346 2.970917 45 H 1.095587 2.182704 3.501765 4.759581 5.160563 46 H 1.096903 2.183872 2.815340 4.241300 5.000564 47 H 1.096898 2.183878 2.816124 4.235299 5.001332 6 7 8 9 10 6 B 0.000000 7 C 1.605932 0.000000 8 C 2.580253 1.548461 0.000000 9 H 2.755680 2.198454 1.096582 0.000000 10 H 2.906872 2.205364 1.095983 1.765556 0.000000 11 H 3.548043 2.202582 1.095720 1.761877 1.767605 12 C 2.629865 1.560721 2.585844 3.541248 2.837274 13 C 4.010672 2.586575 3.003544 4.043966 3.271554 14 H 4.804892 3.533717 4.044672 5.107217 4.168853 15 H 4.351915 2.826008 3.267100 4.160647 3.826505 16 H 4.342321 2.898842 2.725912 3.775766 2.785407 17 C 3.119854 2.552551 3.936150 4.743534 4.297811 18 H 4.091225 3.514207 4.760463 5.662296 4.978044 19 H 2.743528 2.791589 4.278445 4.935839 4.591889 20 H 3.555456 2.832556 4.218506 4.925821 4.808482 21 H 2.800116 2.172736 2.885691 3.853736 2.709706 22 H 2.234583 1.100835 2.139681 2.537977 3.070454 23 C 1.607400 2.781353 3.300371 3.517002 3.058346 24 C 2.563877 3.750829 4.624201 4.970714 4.399293 25 H 2.813432 3.626558 4.683713 5.234032 4.503557 26 H 3.537335 4.668664 5.348460 5.688431 4.930825 27 H 2.821715 4.213742 5.226450 5.435139 5.171377 28 C 2.730836 3.969110 4.055313 3.901420 3.704046 29 C 3.276588 4.082750 3.594980 3.181987 3.185484 30 H 4.311432 5.167447 4.599942 4.081218 4.157486 31 H 3.532607 3.965454 3.217143 3.012949 2.532124 32 H 3.027856 3.716342 3.170320 2.485509 3.082478 33 C 3.349935 4.835593 5.114065 4.762201 4.994413 34 H 4.377683 5.793441 5.881946 5.433108 5.672491 35 H 3.155039 4.596124 4.894862 4.389491 4.999025 36 H 3.618945 5.200624 5.744658 5.526911 5.646992 37 H 3.607862 4.757437 4.803142 4.771951 4.248107 38 H 2.214049 2.774394 2.992662 3.436924 2.441457 39 H 2.296911 3.719949 4.718685 4.554317 5.111538 40 H 2.782581 2.788227 3.642445 3.432501 4.584315 41 H 4.608041 5.027201 6.077234 5.842212 6.955398 42 H 4.583033 5.126321 5.801223 5.265448 6.658196 43 H 4.444611 5.656770 6.469814 6.003173 7.018944 44 H 4.458768 5.555947 6.710793 6.510408 7.293225 45 H 6.702141 7.802094 8.771983 8.356702 9.396083 46 H 6.528388 7.404961 8.189796 7.642940 8.936081 47 H 6.538957 7.329073 8.384406 8.051957 9.155961 11 12 13 14 15 11 H 0.000000 12 C 2.882875 0.000000 13 C 2.712956 1.538175 0.000000 14 H 3.768155 2.179255 1.096911 0.000000 15 H 2.771146 2.186560 1.098312 1.770529 0.000000 16 H 2.247737 2.201533 1.094277 1.766242 1.772227 17 C 4.247769 1.538604 2.508278 2.688940 2.817902 18 H 4.974948 2.187122 2.744120 2.464315 3.174090 19 H 4.816112 2.200546 3.482830 3.714759 3.825321 20 H 4.374811 2.182202 2.765940 3.021811 2.628418 21 H 3.338789 1.100594 2.140152 2.507148 3.066470 22 H 2.440688 2.138243 2.826647 3.787372 2.628539 23 C 4.349675 3.333382 4.724304 5.361152 5.354282 24 C 5.596665 3.826433 5.307901 5.697149 5.991600 25 H 5.525911 3.279375 4.713570 4.938945 5.431218 26 H 6.324996 4.650475 6.048679 6.356858 6.834449 27 H 6.215588 4.452684 5.983866 6.401019 6.534354 28 C 5.139783 4.781883 6.071328 6.780568 6.665601 29 C 4.586897 5.116738 6.144751 6.982655 6.666751 30 H 5.537505 6.209458 7.213341 8.045887 7.734746 31 H 4.104722 4.810885 5.653024 6.452274 6.262998 32 H 4.120362 4.997707 5.965111 6.905993 6.316385 33 C 6.201136 5.795012 7.178140 7.912913 7.640356 34 H 6.953215 6.779036 8.114234 8.861642 8.597906 35 H 5.938157 5.759246 7.101487 7.921881 7.412381 36 H 6.832332 5.973090 7.446622 8.080401 7.930069 37 H 5.851381 5.320211 6.578954 7.172691 7.297997 38 H 3.949575 3.028625 4.229389 4.809822 5.011315 39 H 5.652460 4.633168 6.062547 6.762880 6.239449 40 H 4.087526 3.979192 4.828731 5.720996 4.488299 41 H 6.540345 5.923628 6.859499 7.568852 6.449932 42 H 6.326163 6.368156 7.312028 8.184311 6.951135 43 H 7.304099 6.761341 8.062057 8.832778 8.020296 44 H 7.483031 6.329759 7.640490 8.250621 7.577621 45 H 9.519463 8.736767 9.991859 10.661395 9.829671 46 H 8.821963 8.528784 9.628467 10.411932 9.329679 47 H 8.973577 8.189598 9.277330 9.920665 8.951052 16 17 18 19 20 16 H 0.000000 17 C 3.479445 0.000000 18 H 3.726894 1.096610 0.000000 19 H 4.355160 1.095104 1.771218 0.000000 20 H 3.806656 1.097930 1.770759 1.766115 0.000000 21 H 2.474980 2.149687 2.485696 2.529274 3.070543 22 H 3.294050 2.701711 3.725893 3.024233 2.528865 23 C 4.876805 3.930309 4.648819 3.438694 4.675672 24 C 5.668628 3.893883 4.388268 3.119023 4.746790 25 H 5.203376 3.112908 3.429252 2.370664 4.057421 26 H 6.303499 4.802530 5.150102 4.078350 5.729505 27 H 6.449392 4.251784 4.816280 3.296898 4.943985 28 C 6.054087 5.469107 6.212603 4.946036 6.146549 29 C 5.894517 6.114745 6.917173 5.815710 6.694071 30 H 6.909065 7.195285 7.987163 6.852931 7.775761 31 H 5.248735 5.997186 6.707990 5.862315 6.639390 32 H 5.751236 5.983373 6.893649 5.739340 6.395862 33 C 7.288495 6.211799 7.026675 5.507926 6.752329 34 H 8.134084 7.275069 8.072715 6.587909 7.830857 35 H 7.252465 6.141956 7.064176 5.475161 6.515172 36 H 7.686333 6.139143 6.878443 5.293898 6.706158 37 H 6.510445 6.000595 6.601204 5.464061 6.800823 38 H 4.211000 3.929360 4.505176 3.688538 4.781751 39 H 6.552563 4.480784 5.410792 3.670396 4.686776 40 H 5.325665 4.032765 5.111325 3.904911 3.627966 41 H 7.546488 5.405404 6.347351 4.987432 4.831938 42 H 7.785468 6.243947 7.290960 5.846398 5.817129 43 H 8.549897 6.526458 7.488429 5.763737 6.451207 44 H 8.320928 5.711490 6.554291 4.870603 5.562131 45 H 10.624008 8.173899 9.028106 7.368001 7.924806 46 H 10.179709 8.155586 9.115502 7.525808 7.775706 47 H 9.988393 7.515534 8.360284 6.861492 7.051417 21 22 23 24 25 21 H 0.000000 22 H 3.044427 0.000000 23 C 2.921206 3.692532 0.000000 24 C 3.308806 4.556652 1.552901 0.000000 25 H 2.744437 4.391752 2.208648 1.095943 0.000000 26 H 3.941856 5.555626 2.195714 1.098749 1.766634 27 H 4.140104 4.827325 2.215711 1.095312 1.762127 28 C 4.359777 4.803236 1.564074 2.560561 3.519044 29 C 4.788072 4.869381 2.570102 3.927150 4.740737 30 H 5.843581 5.915645 3.523308 4.721575 5.623915 31 H 4.377136 4.857993 2.778688 4.172292 4.815993 32 H 4.906865 4.307338 2.896473 4.351121 5.093916 33 C 5.535647 5.444933 2.630859 3.153568 4.207961 34 H 6.460520 6.418349 3.556615 4.072425 5.156270 35 H 5.706155 5.010731 2.987696 3.687536 4.635264 36 H 5.688289 5.784346 2.866269 2.811874 3.857178 37 H 4.694828 5.684814 2.136125 2.679759 3.635317 38 H 2.358286 3.839778 1.100408 2.133202 2.458527 39 H 4.840846 3.862133 2.921757 3.070381 3.594173 40 H 4.778103 2.038806 4.352148 5.097829 5.187714 41 H 6.692321 4.309768 5.982431 6.249446 6.338830 42 H 7.053644 4.512625 5.862389 6.450282 6.790133 43 H 7.120754 5.478520 5.148114 5.342962 5.920330 44 H 6.747934 5.302499 5.272798 5.083040 5.378696 45 H 9.180576 7.453094 7.444867 7.336177 7.770018 46 H 9.103352 6.903192 7.508928 7.745538 8.184636 47 H 8.813600 6.765083 7.595908 7.567101 7.798928 26 27 28 29 30 26 H 0.000000 27 H 1.768366 0.000000 28 C 2.718402 2.928858 0.000000 29 C 4.121043 4.376755 1.536340 0.000000 30 H 4.744808 5.088742 2.182262 1.096942 0.000000 31 H 4.308059 4.843872 2.191593 1.096141 1.771981 32 H 4.775480 4.666906 2.188561 1.097338 1.767557 33 C 3.352870 2.960420 1.537669 2.512556 2.739247 34 H 4.052376 3.913304 2.171386 2.754763 2.525322 35 H 4.141530 3.371138 2.191795 2.760309 3.063985 36 H 2.952609 2.325862 2.201714 3.486767 3.761423 37 H 2.376560 3.186263 1.102260 2.134716 2.462245 38 H 2.495982 3.072090 2.122272 2.703850 3.673812 39 H 3.969331 2.433382 3.352225 4.277370 4.996428 40 H 6.150725 4.939147 5.100698 5.251912 6.137375 41 H 7.284971 5.677336 6.617666 7.077939 7.827488 42 H 7.412191 5.930794 6.124711 6.309214 6.902922 43 H 6.105978 4.539588 5.116182 5.752938 6.181019 44 H 5.936325 4.186456 5.690113 6.583229 7.197373 45 H 8.062331 6.374219 7.502779 8.238060 8.617932 46 H 8.574266 6.936102 7.544457 7.972551 8.362708 47 H 8.452998 6.708141 7.947818 8.595807 9.145368 31 32 33 34 35 31 H 0.000000 32 H 1.771904 0.000000 33 C 3.481556 2.788982 0.000000 34 H 3.753195 3.147869 1.096917 0.000000 35 H 3.788715 2.586703 1.095089 1.766167 0.000000 36 H 4.353993 3.799967 1.095266 1.766042 1.772360 37 H 2.500723 3.065291 2.131782 2.421802 3.061878 38 H 2.458713 3.174213 3.505099 4.282286 3.930307 39 H 4.998256 3.980681 2.848203 3.861821 2.358175 40 H 5.635930 4.471740 5.155884 6.089830 4.392965 41 H 7.680037 6.352764 6.163133 7.046252 5.315294 42 H 7.015828 5.451646 5.539320 6.254795 4.525702 43 H 6.669874 5.228012 4.054123 4.679395 3.198605 44 H 7.360234 6.160015 4.867856 5.692822 4.241301 45 H 9.161505 7.726851 6.342820 6.860993 5.599025 46 H 8.860888 7.260854 6.508575 7.026064 5.562804 47 H 9.396007 7.963931 7.047728 7.742534 6.225624 36 37 38 39 40 36 H 0.000000 37 H 2.526211 0.000000 38 H 3.827257 2.367114 0.000000 39 H 2.662873 4.215028 3.970134 0.000000 40 H 5.433711 6.137903 4.937898 3.046606 0.000000 41 H 6.113263 7.606369 6.802764 3.543060 2.471372 42 H 5.731143 7.182431 6.705301 3.518605 2.486812 43 H 3.907212 5.995308 6.203330 2.377964 3.850306 44 H 4.442078 6.489336 6.296840 2.401134 3.834329 45 H 5.963918 8.289711 8.512605 4.549610 5.655889 46 H 6.418685 8.476085 8.511279 4.703552 4.918526 47 H 6.759316 8.834845 8.580669 4.715482 4.907918 41 42 43 44 45 41 H 0.000000 42 H 1.741171 0.000000 43 H 3.071110 2.522732 0.000000 44 H 2.525895 3.070783 1.756652 0.000000 45 H 3.773694 3.778482 2.502896 2.504651 0.000000 46 H 3.117937 2.586993 2.529383 3.083239 1.770234 47 H 2.580614 3.129495 3.082863 2.528736 1.770187 46 47 46 H 0.000000 47 H 1.769881 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.457473 -1.045077 -0.078904 2 6 0 3.985813 -0.633184 -0.190736 3 6 0 3.074774 -1.460839 0.721213 4 6 0 1.601827 -1.149076 0.678947 5 6 0 0.981340 -0.198070 -0.049003 6 5 0 -0.549251 0.103842 -0.000788 7 6 0 -1.570517 -0.950209 0.651139 8 6 0 -2.286462 -0.304484 1.862829 9 1 0 -1.566372 0.140307 2.560053 10 1 0 -2.974481 0.490896 1.554318 11 1 0 -2.866930 -1.041092 2.429459 12 6 0 -2.571904 -1.529743 -0.396341 13 6 0 -3.655064 -2.423064 0.231931 14 1 0 -4.291535 -2.859860 -0.547381 15 1 0 -3.203656 -3.252158 0.793289 16 1 0 -4.306670 -1.870426 0.915631 17 6 0 -1.828863 -2.323966 -1.484643 18 1 0 -2.522839 -2.682776 -2.254192 19 1 0 -1.057850 -1.725441 -1.981191 20 1 0 -1.331663 -3.201609 -1.051072 21 1 0 -3.086169 -0.687292 -0.883285 22 1 0 -1.015453 -1.817082 1.041356 23 6 0 -1.109760 1.453269 -0.670572 24 6 0 -0.864439 1.379723 -2.202208 25 1 0 -1.377494 0.524426 -2.656446 26 1 0 -1.240133 2.285212 -2.698387 27 1 0 0.198076 1.286394 -2.451329 28 6 0 -0.632215 2.831399 -0.105740 29 6 0 -1.078066 3.042148 1.349300 30 1 0 -0.848216 4.061171 1.684029 31 1 0 -2.156467 2.885696 1.468041 32 1 0 -0.562746 2.351139 2.028346 33 6 0 0.870949 3.128857 -0.233974 34 1 0 1.070241 4.170685 0.045498 35 1 0 1.466000 2.492895 0.429869 36 1 0 1.238316 2.989163 -1.256292 37 1 0 -1.154851 3.588499 -0.712888 38 1 0 -2.202640 1.472679 -0.543556 39 1 0 1.622412 0.417982 -0.679755 40 1 0 1.001614 -1.780438 1.336024 41 1 0 3.198723 -2.531687 0.489848 42 1 0 3.415862 -1.366660 1.765480 43 1 0 3.882912 0.430972 0.058272 44 1 0 3.652586 -0.739474 -1.231236 45 1 0 6.089938 -0.440361 -0.738160 46 1 0 5.828520 -0.919892 0.945717 47 1 0 5.597910 -2.097187 -0.355542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5033109 0.3081195 0.2343936 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1151.0509449964 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.87D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004996 0.000056 0.000495 Ang= -0.58 deg. ExpMin= 1.27D-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) = -615.125064444 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0103 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 -0.000080510 0.000143152 -0.000173076 2 6 -0.000126536 -0.000210785 0.000110445 3 6 -0.000187947 0.000320535 -0.000132506 4 6 0.000168295 -0.000435453 0.000261421 5 6 -0.000256786 0.000513113 -0.000724728 6 5 -0.000083677 -0.000560991 0.000707349 7 6 -0.000370154 0.000945023 0.000342158 8 6 0.000203622 -0.000367393 -0.000213835 9 1 -0.000258953 0.000041975 -0.000019281 10 1 0.000161310 0.000318223 -0.000155954 11 1 -0.000084695 -0.000030017 0.000094779 12 6 0.000110240 -0.000130243 0.000156620 13 6 0.000191500 0.000073731 0.000143331 14 1 -0.000072116 -0.000008234 -0.000072525 15 1 -0.000028811 -0.000038181 0.000018166 16 1 -0.000137907 0.000022040 -0.000012185 17 6 -0.000382400 0.000120528 -0.000029861 18 1 0.000082636 -0.000058889 -0.000046613 19 1 0.000529702 -0.000084792 0.000149321 20 1 0.000145123 0.000012424 0.000091831 21 1 0.000076099 0.000305512 0.000144829 22 1 0.000060831 -0.000243066 -0.000110399 23 6 0.000558951 -0.000642012 -0.000974758 24 6 -0.000241076 0.000339078 0.000191831 25 1 -0.000270672 0.000107614 -0.000023085 26 1 0.000016047 0.000027308 -0.000046258 27 1 0.000250472 -0.000053920 0.000173585 28 6 -0.000257158 -0.000285336 0.000248099 29 6 0.000107937 0.000107408 -0.000075421 30 1 -0.000043685 0.000051228 -0.000001353 31 1 0.000030841 0.000028996 0.000174762 32 1 -0.000159560 -0.000085641 0.000039644 33 6 -0.000113142 0.000049224 -0.000308200 34 1 0.000060603 0.000058758 0.000052885 35 1 -0.000000807 -0.000438926 0.000037984 36 1 0.000129008 -0.000062509 -0.000117283 37 1 0.000098093 0.000043487 0.000054191 38 1 -0.000325849 -0.000069682 -0.000304440 39 1 0.000408155 0.000452648 0.000163267 40 1 -0.000016505 -0.000180043 0.000085741 41 1 -0.000015499 -0.000082792 -0.000011771 42 1 -0.000034934 -0.000015429 0.000038356 43 1 0.000001704 0.000085253 -0.000025990 44 1 0.000076152 0.000057196 -0.000067204 45 1 0.000042384 -0.000013581 0.000042705 46 1 0.000006316 -0.000043369 0.000080545 47 1 0.000033358 -0.000083170 0.000042882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974758 RMS 0.000240419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291614 RMS 0.000262657 Search for a local minimum. Step number 20 out of a maximum of 259 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 17 19 20 DE= -7.83D-05 DEPred=-1.34D-04 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.3721D+00 6.7279D-01 Trust test= 5.84D-01 RLast= 2.24D-01 DXMaxT set to 8.16D-01 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 1 -1 1 -1 1 0 1 0 Eigenvalues --- 0.00172 0.00225 0.00226 0.00237 0.00238 Eigenvalues --- 0.00238 0.00246 0.00248 0.00263 0.00291 Eigenvalues --- 0.00355 0.00447 0.00656 0.01402 0.01557 Eigenvalues --- 0.01853 0.02012 0.03121 0.03301 0.03395 Eigenvalues --- 0.03433 0.03500 0.03661 0.04271 0.04646 Eigenvalues --- 0.04679 0.04851 0.04906 0.05034 0.05043 Eigenvalues --- 0.05154 0.05185 0.05235 0.05262 0.05296 Eigenvalues --- 0.05314 0.05354 0.05366 0.05390 0.05396 Eigenvalues --- 0.05407 0.05438 0.05454 0.05475 0.05506 Eigenvalues --- 0.05534 0.05764 0.06082 0.08257 0.10001 Eigenvalues --- 0.12166 0.13124 0.13321 0.14881 0.15213 Eigenvalues --- 0.15704 0.15874 0.15958 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16008 0.16009 0.16014 0.16021 Eigenvalues --- 0.16048 0.16083 0.16099 0.16103 0.16177 Eigenvalues --- 0.16630 0.16954 0.17893 0.18120 0.19134 Eigenvalues --- 0.19960 0.21177 0.21469 0.21706 0.21978 Eigenvalues --- 0.22066 0.22797 0.25683 0.26431 0.27405 Eigenvalues --- 0.27935 0.28129 0.28330 0.28436 0.28519 Eigenvalues --- 0.28538 0.28552 0.28661 0.29971 0.30723 Eigenvalues --- 0.31831 0.32736 0.33205 0.34478 0.34691 Eigenvalues --- 0.34728 0.34793 0.34802 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34820 0.34826 0.34832 Eigenvalues --- 0.34853 0.34954 0.34978 0.35046 0.35078 Eigenvalues --- 0.35312 0.36118 0.36449 0.43313 0.65239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 RFO step: Lambda=-1.64320457D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72354 0.27646 Iteration 1 RMS(Cart)= 0.06561451 RMS(Int)= 0.00084806 Iteration 2 RMS(Cart)= 0.00168618 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89563 -0.00001 -0.00000 0.00013 0.00013 2.89576 R2 2.07036 0.00004 0.00001 -0.00001 0.00000 2.07036 R3 2.07285 0.00007 0.00003 -0.00004 -0.00001 2.07283 R4 2.07284 0.00007 0.00002 -0.00001 0.00000 2.07284 R5 2.89483 -0.00006 0.00008 -0.00006 0.00002 2.89485 R6 2.07442 0.00007 0.00001 0.00001 0.00002 2.07443 R7 2.07438 0.00010 0.00004 -0.00006 -0.00001 2.07437 R8 2.84625 -0.00030 0.00007 -0.00020 -0.00013 2.84613 R9 2.08351 0.00008 -0.00004 0.00004 0.00000 2.08351 R10 2.08359 0.00005 -0.00001 -0.00007 -0.00008 2.08352 R11 2.54891 0.00054 0.00023 -0.00015 0.00008 2.54899 R12 2.06199 0.00007 -0.00012 0.00030 0.00018 2.06217 R13 2.94954 -0.00045 -0.00017 -0.00082 -0.00100 2.94854 R14 2.06001 0.00057 -0.00013 0.00079 0.00067 2.06068 R15 3.03477 -0.00074 -0.00006 -0.00114 -0.00120 3.03357 R16 3.03755 -0.00058 0.00021 -0.00297 -0.00277 3.03478 R17 2.92617 -0.00011 -0.00061 -0.00147 -0.00208 2.92409 R18 2.94934 -0.00052 0.00026 0.00242 0.00268 2.95202 R19 2.08028 0.00018 0.00018 0.00019 0.00036 2.08064 R20 2.07224 -0.00000 -0.00008 -0.00019 -0.00026 2.07197 R21 2.07111 0.00035 0.00020 0.00050 0.00070 2.07181 R22 2.07061 0.00006 0.00001 -0.00016 -0.00014 2.07047 R23 2.90673 -0.00001 0.00002 0.00006 0.00008 2.90681 R24 2.90754 0.00025 0.00061 -0.00044 0.00017 2.90771 R25 2.07982 0.00023 0.00008 0.00055 0.00063 2.08045 R26 2.07286 0.00006 -0.00002 0.00007 0.00005 2.07291 R27 2.07551 0.00005 -0.00005 0.00002 -0.00003 2.07548 R28 2.06788 0.00012 0.00014 -0.00032 -0.00018 2.06770 R29 2.07229 0.00006 -0.00001 0.00007 0.00006 2.07235 R30 2.06945 0.00049 0.00005 -0.00007 -0.00002 2.06943 R31 2.07479 -0.00001 -0.00000 -0.00017 -0.00018 2.07461 R32 2.93456 -0.00038 -0.00004 -0.00037 -0.00041 2.93415 R33 2.95567 -0.00031 0.00039 -0.00308 -0.00268 2.95299 R34 2.07947 0.00039 0.00004 0.00019 0.00023 2.07970 R35 2.07103 -0.00002 0.00008 -0.00003 0.00004 2.07108 R36 2.07634 0.00004 -0.00005 0.00022 0.00017 2.07650 R37 2.06984 0.00030 0.00004 0.00038 0.00042 2.07026 R38 2.90326 0.00013 0.00007 0.00048 0.00055 2.90381 R39 2.90577 -0.00013 0.00003 -0.00033 -0.00030 2.90548 R40 2.08297 0.00004 0.00004 -0.00005 -0.00001 2.08296 R41 2.07292 0.00004 -0.00002 -0.00000 -0.00002 2.07290 R42 2.07141 -0.00014 -0.00009 -0.00031 -0.00040 2.07101 R43 2.07367 0.00014 0.00016 0.00059 0.00075 2.07442 R44 2.07287 0.00008 0.00001 0.00007 0.00008 2.07295 R45 2.06942 0.00036 -0.00009 0.00013 0.00004 2.06946 R46 2.06975 0.00017 0.00015 -0.00020 -0.00004 2.06971 A1 1.94137 0.00003 -0.00001 -0.00003 -0.00005 1.94133 A2 1.94161 0.00006 -0.00001 0.00001 0.00000 1.94161 A3 1.94163 0.00008 0.00008 -0.00010 -0.00002 1.94161 A4 1.87949 -0.00005 -0.00003 0.00005 0.00002 1.87951 A5 1.87942 -0.00006 0.00001 -0.00000 0.00001 1.87943 A6 1.87731 -0.00007 -0.00004 0.00008 0.00004 1.87735 A7 1.96330 0.00003 -0.00000 -0.00009 -0.00009 1.96321 A8 1.91140 0.00001 -0.00007 0.00008 0.00001 1.91141 A9 1.91208 -0.00001 -0.00002 -0.00001 -0.00003 1.91205 A10 1.91025 -0.00003 0.00005 -0.00007 -0.00002 1.91023 A11 1.90862 0.00002 0.00002 0.00011 0.00014 1.90876 A12 1.85503 -0.00002 0.00001 -0.00002 -0.00000 1.85503 A13 2.04099 0.00006 0.00002 -0.00017 -0.00015 2.04084 A14 1.91025 -0.00000 0.00001 -0.00009 -0.00008 1.91017 A15 1.91102 -0.00001 -0.00010 0.00013 0.00003 1.91105 A16 1.88083 -0.00002 0.00044 -0.00103 -0.00059 1.88024 A17 1.88749 -0.00003 -0.00055 0.00133 0.00078 1.88827 A18 1.82031 -0.00001 0.00021 -0.00019 0.00002 1.82033 A19 2.22807 0.00013 0.00013 -0.00014 -0.00002 2.22805 A20 1.98370 -0.00026 -0.00019 0.00028 0.00010 1.98379 A21 2.07135 0.00013 0.00004 -0.00015 -0.00010 2.07125 A22 2.17830 0.00015 -0.00140 0.00109 -0.00031 2.17799 A23 2.02661 0.00012 0.00059 0.00004 0.00063 2.02724 A24 2.07744 -0.00028 0.00074 -0.00119 -0.00044 2.07700 A25 2.10505 0.00129 0.00182 -0.00010 0.00170 2.10675 A26 2.08457 -0.00038 0.00118 0.00028 0.00143 2.08600 A27 2.09256 -0.00091 -0.00318 -0.00067 -0.00387 2.08869 A28 1.91557 0.00073 0.00042 0.01311 0.01349 1.92906 A29 1.95983 -0.00102 -0.00280 -0.01332 -0.01611 1.94372 A30 1.91782 0.00013 0.00052 0.00112 0.00155 1.91937 A31 1.96424 0.00009 0.00200 -0.00388 -0.00183 1.96241 A32 1.85890 -0.00005 -0.00001 0.00268 0.00264 1.86154 A33 1.84317 0.00014 -0.00000 0.00064 0.00063 1.84380 A34 1.94235 0.00037 -0.00068 0.00048 -0.00020 1.94215 A35 1.95262 -0.00028 0.00040 -0.00086 -0.00046 1.95216 A36 1.94901 0.00007 0.00050 0.00075 0.00125 1.95026 A37 1.87218 -0.00004 -0.00026 -0.00020 -0.00046 1.87173 A38 1.86686 -0.00022 0.00003 0.00007 0.00010 1.86696 A39 1.87641 0.00011 -0.00002 -0.00026 -0.00027 1.87614 A40 1.97505 -0.00002 0.00101 -0.00206 -0.00106 1.97400 A41 1.93536 -0.00018 -0.00064 0.00350 0.00286 1.93823 A42 1.88863 -0.00004 0.00044 -0.00339 -0.00295 1.88569 A43 1.90625 0.00020 -0.00027 0.00093 0.00065 1.90690 A44 1.87153 0.00003 -0.00043 0.00061 0.00018 1.87171 A45 1.88371 0.00002 -0.00014 0.00036 0.00021 1.88392 A46 1.92802 0.00010 -0.00023 0.00008 -0.00015 1.92787 A47 1.93666 -0.00002 0.00023 -0.00060 -0.00037 1.93628 A48 1.96191 0.00008 0.00011 -0.00005 0.00005 1.96196 A49 1.87654 -0.00004 0.00004 0.00015 0.00019 1.87673 A50 1.87495 -0.00008 -0.00003 0.00010 0.00007 1.87502 A51 1.88245 -0.00005 -0.00012 0.00036 0.00024 1.88269 A52 1.93869 0.00008 0.00027 -0.00149 -0.00122 1.93748 A53 1.95909 0.00030 0.00091 0.00022 0.00113 1.96022 A54 1.93050 0.00003 -0.00097 0.00132 0.00034 1.93085 A55 1.88198 -0.00016 0.00015 0.00015 0.00030 1.88229 A56 1.87775 -0.00004 0.00007 -0.00003 0.00004 1.87779 A57 1.87246 -0.00023 -0.00045 -0.00017 -0.00063 1.87184 A58 1.89245 0.00096 -0.00064 0.00083 0.00021 1.89266 A59 2.07460 -0.00116 0.00144 -0.00766 -0.00622 2.06838 A60 1.88918 0.00005 -0.00108 0.00082 -0.00026 1.88892 A61 1.92803 -0.00013 0.00023 0.00436 0.00459 1.93261 A62 1.84583 -0.00031 0.00051 -0.00095 -0.00044 1.84538 A63 1.81936 0.00063 -0.00057 0.00318 0.00261 1.82196 A64 1.95175 -0.00036 -0.00076 -0.00138 -0.00214 1.94961 A65 1.93088 0.00006 -0.00009 0.00067 0.00058 1.93146 A66 1.96233 0.00011 -0.00014 0.00124 0.00110 1.96343 A67 1.87121 0.00006 0.00039 -0.00015 0.00024 1.87144 A68 1.86853 0.00018 0.00040 0.00018 0.00058 1.86911 A69 1.87465 -0.00004 0.00028 -0.00061 -0.00033 1.87432 A70 1.95442 0.00051 0.00002 -0.00327 -0.00325 1.95117 A71 2.02506 -0.00097 0.00052 -0.00199 -0.00147 2.02359 A72 1.83539 0.00022 0.00026 0.00187 0.00213 1.83752 A73 1.91361 0.00034 -0.00038 0.00146 0.00108 1.91469 A74 1.86487 -0.00023 0.00018 0.00195 0.00214 1.86701 A75 1.85949 0.00015 -0.00063 0.00055 -0.00008 1.85941 A76 1.93438 0.00000 -0.00027 0.00201 0.00174 1.93612 A77 1.94821 0.00011 0.00012 0.00025 0.00037 1.94858 A78 1.94271 0.00012 0.00040 -0.00269 -0.00229 1.94043 A79 1.88145 -0.00010 -0.00006 0.00056 0.00049 1.88195 A80 1.87314 -0.00004 0.00011 -0.00035 -0.00024 1.87290 A81 1.88084 -0.00012 -0.00032 0.00024 -0.00008 1.88076 A82 1.91781 0.00014 -0.00019 0.00088 0.00069 1.91850 A83 1.94797 -0.00006 0.00005 -0.00045 -0.00040 1.94756 A84 1.96173 -0.00013 -0.00014 -0.00056 -0.00070 1.96104 A85 1.87382 0.00007 0.00016 -0.00009 0.00006 1.87388 A86 1.87340 0.00000 0.00001 0.00035 0.00036 1.87377 A87 1.88546 -0.00002 0.00013 -0.00009 0.00003 1.88549 D1 -3.14076 0.00002 -0.00005 0.00039 0.00034 -3.14042 D2 -1.01247 0.00001 -0.00003 0.00029 0.00026 -1.01220 D3 1.01573 -0.00002 -0.00006 0.00031 0.00025 1.01598 D4 -1.04548 0.00001 -0.00010 0.00044 0.00034 -1.04514 D5 1.08282 0.00001 -0.00008 0.00034 0.00026 1.08308 D6 3.11101 -0.00002 -0.00011 0.00036 0.00025 3.11126 D7 1.04722 0.00001 -0.00010 0.00048 0.00038 1.04760 D8 -3.10767 0.00001 -0.00009 0.00039 0.00030 -3.10737 D9 -1.07948 -0.00002 -0.00012 0.00041 0.00029 -1.07919 D10 -3.12988 -0.00001 -0.00084 0.00131 0.00047 -3.12940 D11 -0.98579 0.00001 -0.00023 -0.00028 -0.00050 -0.98629 D12 0.99958 -0.00001 -0.00002 -0.00048 -0.00050 0.99907 D13 1.02436 -0.00003 -0.00079 0.00132 0.00054 1.02489 D14 -3.11474 -0.00001 -0.00017 -0.00027 -0.00044 -3.11518 D15 -1.12937 -0.00002 0.00003 -0.00047 -0.00044 -1.12981 D16 -1.00122 0.00000 -0.00085 0.00132 0.00047 -1.00074 D17 1.14287 0.00002 -0.00023 -0.00027 -0.00051 1.14237 D18 3.12824 0.00001 -0.00003 -0.00048 -0.00050 3.12774 D19 -0.02967 -0.00002 -0.00160 -0.00144 -0.00304 -0.03271 D20 3.12487 0.00003 -0.00037 -0.00064 -0.00101 3.12386 D21 -2.18885 -0.00005 -0.00199 -0.00035 -0.00234 -2.19119 D22 0.96569 0.00001 -0.00077 0.00045 -0.00031 0.96538 D23 2.13606 -0.00002 -0.00218 -0.00027 -0.00245 2.13361 D24 -0.99258 0.00004 -0.00096 0.00053 -0.00042 -0.99300 D25 -3.09880 0.00021 0.00231 -0.00168 0.00064 -3.09817 D26 -0.00164 0.00004 0.00090 -0.00338 -0.00248 -0.00412 D27 0.02927 0.00015 0.00103 -0.00252 -0.00148 0.02779 D28 3.12643 -0.00003 -0.00038 -0.00421 -0.00459 3.12184 D29 -0.27571 -0.00004 -0.00335 -0.02996 -0.03332 -0.30903 D30 2.91419 0.00006 0.00039 -0.01831 -0.01792 2.89627 D31 2.91151 0.00013 -0.00189 -0.02824 -0.03014 2.88137 D32 -0.18177 0.00022 0.00185 -0.01660 -0.01475 -0.19652 D33 2.06770 0.00035 0.01293 0.05891 0.07188 2.13958 D34 -2.01678 0.00027 0.01379 0.05402 0.06777 -1.94900 D35 0.02911 -0.00010 0.01239 0.04731 0.05970 0.08881 D36 -1.12242 0.00027 0.00933 0.04724 0.05661 -1.06581 D37 1.07628 0.00020 0.01018 0.04235 0.05250 1.12878 D38 3.12218 -0.00017 0.00879 0.03564 0.04443 -3.11658 D39 1.13349 0.00015 0.00777 0.00494 0.01272 1.14621 D40 -1.08653 0.00039 0.00684 0.00439 0.01124 -1.07529 D41 3.12809 0.00030 0.00749 0.00469 0.01218 3.14027 D42 -1.96015 0.00018 0.01131 0.01649 0.02780 -1.93235 D43 2.10302 0.00042 0.01038 0.01594 0.02632 2.12934 D44 0.03446 0.00033 0.01103 0.01623 0.02725 0.06171 D45 -0.89516 -0.00042 -0.00388 -0.00799 -0.01188 -0.90705 D46 1.19896 -0.00042 -0.00440 -0.00850 -0.01292 1.18604 D47 -2.98007 -0.00043 -0.00379 -0.00891 -0.01272 -2.99279 D48 -3.09135 0.00028 -0.00200 0.00226 0.00027 -3.09109 D49 -0.99723 0.00029 -0.00253 0.00175 -0.00077 -0.99800 D50 1.10693 0.00027 -0.00191 0.00134 -0.00057 1.10636 D51 1.18008 0.00010 -0.00304 0.00192 -0.00111 1.17897 D52 -3.00898 0.00010 -0.00357 0.00141 -0.00215 -3.01113 D53 -0.90482 0.00009 -0.00296 0.00100 -0.00194 -0.90677 D54 -3.03233 -0.00018 0.01456 -0.02734 -0.01279 -3.04513 D55 1.10186 -0.00030 0.01467 -0.02971 -0.01505 1.08681 D56 -0.96096 -0.00019 0.01494 -0.03010 -0.01517 -0.97612 D57 -0.86031 0.00006 0.01447 -0.02331 -0.00882 -0.86913 D58 -3.00930 -0.00005 0.01458 -0.02568 -0.01108 -3.02038 D59 1.21107 0.00005 0.01485 -0.02607 -0.01119 1.19987 D60 1.16092 0.00014 0.01549 -0.02170 -0.00622 1.15469 D61 -0.98807 0.00002 0.01559 -0.02407 -0.00848 -0.99656 D62 -3.05089 0.00013 0.01587 -0.02446 -0.00860 -3.05949 D63 -3.07496 0.00001 0.00179 -0.00365 -0.00186 -3.07682 D64 -0.99546 0.00002 0.00184 -0.00379 -0.00196 -0.99742 D65 1.11420 -0.00000 0.00192 -0.00380 -0.00188 1.11232 D66 -0.90996 -0.00008 0.00147 0.00014 0.00160 -0.90836 D67 1.16954 -0.00008 0.00152 -0.00001 0.00151 1.17104 D68 -3.00399 -0.00010 0.00160 -0.00001 0.00159 -3.00240 D69 1.12698 0.00006 0.00092 0.00137 0.00230 1.12927 D70 -3.07671 0.00007 0.00097 0.00123 0.00220 -3.07451 D71 -0.96705 0.00004 0.00106 0.00122 0.00228 -0.96477 D72 -3.08342 0.00002 0.00455 -0.01311 -0.00856 -3.09198 D73 -0.97487 0.00007 0.00556 -0.01381 -0.00825 -0.98312 D74 1.11583 -0.00000 0.00492 -0.01297 -0.00805 1.10777 D75 1.01159 0.00003 0.00390 -0.01359 -0.00969 1.00190 D76 3.12014 0.00008 0.00491 -0.01429 -0.00938 3.11077 D77 -1.07235 0.00001 0.00427 -0.01345 -0.00918 -1.08153 D78 -1.01761 -0.00012 0.00463 -0.01500 -0.01037 -1.02798 D79 1.09094 -0.00007 0.00565 -0.01570 -0.01006 1.08089 D80 -3.10155 -0.00014 0.00500 -0.01486 -0.00986 -3.11141 D81 1.05190 0.00049 -0.00196 0.01578 0.01382 1.06571 D82 3.13639 0.00036 -0.00203 0.01512 0.01309 -3.13370 D83 -1.05088 0.00042 -0.00183 0.01565 0.01382 -1.03705 D84 -2.92962 -0.00038 -0.00038 0.00972 0.00933 -2.92029 D85 -0.84512 -0.00051 -0.00045 0.00906 0.00861 -0.83651 D86 1.25079 -0.00045 -0.00025 0.00959 0.00934 1.26013 D87 -0.97101 0.00013 -0.00067 0.01491 0.01424 -0.95677 D88 1.11348 0.00001 -0.00074 0.01426 0.01352 1.12700 D89 -3.07379 0.00007 -0.00054 0.01479 0.01425 -3.05954 D90 -1.11294 0.00015 0.00097 0.03260 0.03357 -1.07937 D91 1.10197 0.00024 0.00091 0.02995 0.03086 1.13284 D92 -3.13178 0.00004 0.00060 0.03082 0.03141 -3.10036 D93 2.96707 -0.00010 0.00041 0.03387 0.03429 3.00136 D94 -1.10120 -0.00001 0.00035 0.03122 0.03158 -1.06961 D95 0.94824 -0.00021 0.00004 0.03209 0.03213 0.98037 D96 0.99152 -0.00001 0.00002 0.03142 0.03143 1.02295 D97 -3.07676 0.00008 -0.00004 0.02877 0.02873 -3.04803 D98 -1.02732 -0.00012 -0.00036 0.02964 0.02928 -0.99804 D99 -3.01352 -0.00033 -0.00228 -0.00364 -0.00591 -3.01943 D100 -0.91605 -0.00037 -0.00245 -0.00140 -0.00385 -0.91990 D101 1.18635 -0.00036 -0.00250 -0.00277 -0.00527 1.18108 D102 0.99590 0.00029 -0.00268 0.00047 -0.00221 0.99369 D103 3.09337 0.00024 -0.00286 0.00271 -0.00014 3.09323 D104 -1.08742 0.00025 -0.00290 0.00134 -0.00156 -1.08898 D105 -1.01269 0.00007 -0.00185 -0.00195 -0.00381 -1.01649 D106 1.08478 0.00002 -0.00203 0.00029 -0.00174 1.08304 D107 -3.09601 0.00003 -0.00207 -0.00109 -0.00316 -3.09917 D108 2.98830 -0.00013 -0.00213 0.00247 0.00034 2.98864 D109 -1.21822 0.00002 -0.00202 0.00264 0.00062 -1.21760 D110 0.90333 -0.00014 -0.00192 0.00179 -0.00013 0.90320 D111 -1.05975 0.00007 -0.00200 -0.00242 -0.00443 -1.06417 D112 1.01692 0.00021 -0.00190 -0.00225 -0.00415 1.01277 D113 3.13847 0.00006 -0.00180 -0.00310 -0.00490 3.13357 D114 0.95227 0.00005 -0.00231 0.00089 -0.00142 0.95085 D115 3.02894 0.00019 -0.00221 0.00106 -0.00115 3.02779 D116 -1.13270 0.00003 -0.00210 0.00021 -0.00189 -1.13459 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.234610 0.001800 NO RMS Displacement 0.065796 0.001200 NO Predicted change in Energy=-8.553095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332866 -0.781938 -0.536816 2 6 0 -0.388201 0.117517 -1.546369 3 6 0 -1.805255 -0.372597 -1.860109 4 6 0 -2.600145 0.430795 -2.855633 5 6 0 -2.226428 1.562331 -3.487621 6 5 0 -3.128349 2.373209 -4.469227 7 6 0 -4.428518 1.703393 -5.130954 8 6 0 -5.694239 2.527404 -4.794388 9 1 0 -5.778759 2.704085 -3.715581 10 1 0 -5.685003 3.508043 -5.284548 11 1 0 -6.609136 2.011728 -5.106604 12 6 0 -4.242610 1.497203 -6.668226 13 6 0 -5.513271 0.983091 -7.366241 14 1 0 -5.316450 0.791294 -8.428195 15 1 0 -5.853583 0.040258 -6.917341 16 1 0 -6.338839 1.698983 -7.309989 17 6 0 -3.078425 0.534317 -6.959959 18 1 0 -2.916201 0.429231 -8.039433 19 1 0 -2.138164 0.870569 -6.510429 20 1 0 -3.292583 -0.464533 -6.557868 21 1 0 -3.996345 2.472460 -7.115741 22 1 0 -4.586850 0.696973 -4.713449 23 6 0 -2.701454 3.863652 -4.888001 24 6 0 -1.384972 3.785546 -5.707514 25 1 0 -1.512549 3.198959 -6.624455 26 1 0 -1.054473 4.789800 -6.006998 27 1 0 -0.566264 3.326248 -5.142748 28 6 0 -2.593621 4.950446 -3.770354 29 6 0 -3.942553 5.188398 -3.073936 30 1 0 -3.881540 6.036423 -2.380834 31 1 0 -4.738363 5.402182 -3.796463 32 1 0 -4.247618 4.310466 -2.489814 33 6 0 -1.498382 4.723945 -2.715323 34 1 0 -1.405344 5.611011 -2.076751 35 1 0 -1.735350 3.875900 -2.064219 36 1 0 -0.517027 4.541418 -3.166086 37 1 0 -2.334169 5.883588 -4.296566 38 1 0 -3.460935 4.257596 -5.580217 39 1 0 -1.232992 1.941859 -3.246471 40 1 0 -3.593860 0.024983 -3.052292 41 1 0 -1.761651 -1.411864 -2.225664 42 1 0 -2.387642 -0.436702 -0.926123 43 1 0 -0.433940 1.142812 -1.156857 44 1 0 0.193909 0.166966 -2.475705 45 1 0 1.342621 -0.412431 -0.326647 46 1 0 -0.210547 -0.826475 0.414971 47 1 0 0.425229 -1.807955 -0.913576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532368 0.000000 3 C 2.547592 1.531890 0.000000 4 C 3.930672 2.589403 1.506106 0.000000 5 C 4.555527 3.038918 2.563226 1.348868 0.000000 6 B 6.115457 4.597789 4.012172 2.579856 1.560301 7 C 7.067796 5.629246 4.678639 3.184264 2.751298 8 C 8.087314 6.671673 5.669584 4.210458 3.829454 9 H 7.720677 6.360340 5.357002 4.001368 3.738265 10 H 8.784056 7.316130 6.468275 4.988530 4.356201 11 H 8.768062 7.413726 6.269130 4.861916 4.693740 12 C 7.982710 6.556937 5.705685 4.286115 3.766362 13 C 9.161533 7.802979 6.775305 5.397863 5.116889 14 H 9.831770 8.491239 7.538096 6.209809 5.878096 15 H 8.925203 7.663140 6.491148 5.218702 5.218807 16 H 9.825604 8.433887 7.385528 5.952094 5.616147 17 C 7.390954 6.059537 5.334034 4.133396 3.720194 18 H 8.265146 6.974800 6.329390 5.193427 4.741171 19 H 6.672392 5.317081 4.825118 3.710035 3.102208 20 H 7.035460 5.821455 4.928441 3.871386 3.830311 21 H 8.521468 7.041474 6.365287 4.926082 4.138139 22 H 6.620805 5.291014 4.125870 2.733008 2.796980 23 C 7.051341 5.527312 5.283664 3.990650 2.735469 24 C 7.109781 5.635878 5.680608 4.567737 3.252485 25 H 7.504162 6.045362 5.961600 4.801001 3.609419 26 H 7.930439 6.493948 6.664135 5.596528 4.258790 27 H 6.237006 4.823029 5.098262 4.213219 2.933768 28 C 7.202799 5.759097 5.710109 4.611291 3.419663 29 C 7.769240 6.378144 6.079974 4.948181 4.032937 30 H 8.225063 6.923381 6.757044 5.769789 4.897129 31 H 8.636318 7.205173 6.760226 5.492888 4.598876 32 H 7.122332 5.776332 5.319092 4.230820 3.554303 33 C 6.197911 4.880383 5.176900 4.434490 3.335011 34 H 6.801659 5.611984 6.000869 5.372973 4.365380 35 H 5.320332 4.025969 4.253971 3.639087 2.760404 36 H 5.997791 4.712853 5.245250 4.618764 3.449695 37 H 8.104198 6.678170 6.734680 5.646236 4.397643 38 H 8.076244 6.546287 6.165968 4.775848 3.628694 39 H 4.148881 2.632916 2.757933 2.074892 1.090463 40 H 4.732644 3.542967 2.185973 1.091251 2.103050 41 H 2.763334 2.164905 1.102546 2.120218 3.264106 42 H 2.769822 2.165555 1.102549 2.126198 3.253213 43 H 2.162661 1.097743 2.161372 2.843457 2.970095 44 H 2.163103 1.097707 2.160264 2.832081 2.971371 45 H 1.095587 2.182730 3.501745 4.759433 5.160383 46 H 1.096895 2.183927 2.815154 4.241197 5.000039 47 H 1.096900 2.183926 2.816245 4.235147 5.001581 6 7 8 9 10 6 B 0.000000 7 C 1.605296 0.000000 8 C 2.591002 1.547359 0.000000 9 H 2.775271 2.197229 1.096441 0.000000 10 H 2.913601 2.204338 1.096355 1.765444 0.000000 11 H 3.557076 2.202444 1.095645 1.761769 1.767666 12 C 2.616211 1.562140 2.584533 3.540399 2.835232 13 C 4.001621 2.586897 3.005343 4.044704 3.276938 14 H 4.792042 3.534424 4.044918 5.106979 4.171220 15 H 4.343135 2.826306 3.273869 4.165674 3.836660 16 H 4.339557 2.897852 2.725810 3.774081 2.793315 17 C 3.096411 2.556315 3.937585 4.746123 4.294682 18 H 4.070679 3.517079 4.759217 5.662587 4.973403 19 H 2.721195 2.800405 4.282006 4.942357 4.586842 20 H 3.527347 2.833079 4.222500 4.929483 4.808989 21 H 2.786988 2.172008 2.876550 3.846003 2.697641 22 H 2.235316 1.101026 2.140873 2.538678 3.071515 23 C 1.605936 2.776418 3.278885 3.491271 3.030722 24 C 2.562697 3.732419 4.581102 4.943957 4.329685 25 H 2.817389 3.601407 4.613747 5.187195 4.393205 26 H 3.536328 4.655915 5.302479 5.649750 4.858667 27 H 2.815350 4.189368 5.201502 5.440036 5.123928 28 C 2.723327 3.970067 4.066154 3.897979 3.732285 29 C 3.245775 4.075874 3.620669 3.155181 3.278190 30 H 4.283435 5.161152 4.628642 4.060229 4.251675 31 H 3.495630 3.944352 3.189655 2.892869 2.588105 32 H 2.987273 3.715531 3.253164 2.535223 3.243531 33 C 3.355433 4.852288 5.172283 4.837559 5.060349 34 H 4.379047 5.808375 5.940438 5.501158 5.746992 35 H 3.159523 4.623613 4.994503 4.522090 5.109363 36 H 3.635699 5.216786 5.788881 5.600317 5.680116 37 H 3.603234 4.749372 4.775130 4.723556 4.224620 38 H 2.212651 2.768033 2.932361 3.355976 2.365530 39 H 2.296427 3.717463 4.758323 4.633039 5.140729 40 H 2.781829 2.799026 3.702513 3.520131 4.635466 41 H 4.607409 5.025705 6.130369 5.941216 6.996781 42 H 4.582339 5.140601 5.889226 5.398638 6.740138 43 H 4.443592 5.662538 6.543658 6.127946 7.085605 44 H 4.458592 5.547773 6.754128 6.606589 7.322158 45 H 6.701518 7.801546 8.838594 8.480071 9.451899 46 H 6.527399 7.412745 8.273862 7.780186 9.013447 47 H 6.538555 7.326301 8.444165 8.166958 9.203269 11 12 13 14 15 11 H 0.000000 12 C 2.881639 0.000000 13 C 2.713849 1.538218 0.000000 14 H 3.767422 2.179204 1.096937 0.000000 15 H 2.781424 2.186316 1.098297 1.770663 0.000000 16 H 2.241824 2.201534 1.094180 1.766229 1.772291 17 C 4.252480 1.538696 2.508971 2.688961 2.819116 18 H 4.974289 2.186352 2.739474 2.458336 3.168375 19 H 4.823128 2.201424 3.483737 3.712898 3.828751 20 H 4.386064 2.182462 2.771378 3.028409 2.634911 21 H 3.328000 1.100928 2.140569 2.508293 3.066643 22 H 2.443929 2.140098 2.824433 3.786892 2.625457 23 C 4.329826 3.338330 4.727116 5.367547 5.354669 24 C 5.549722 3.784914 5.258135 5.641291 5.954775 25 H 5.448723 3.217316 4.633151 4.849741 5.376592 26 H 6.275562 4.630620 6.018260 6.325716 6.813100 27 H 6.184300 4.380412 5.908230 6.307489 6.473225 28 C 5.152280 4.800179 6.098743 6.812329 6.681379 29 C 4.618835 5.160802 6.210930 7.063300 6.702771 30 H 5.573847 6.254328 7.283749 8.132707 7.773213 31 H 4.087963 4.872541 5.733425 6.561053 6.303477 32 H 4.208153 5.037221 6.037619 6.985080 6.357420 33 C 6.260523 5.793798 7.193355 7.917088 7.652558 34 H 7.015290 6.786394 8.140726 8.880724 8.616927 35 H 6.040284 5.756859 7.124076 7.927121 7.431338 36 H 6.875953 5.950815 7.434073 8.049079 7.925351 37 H 5.824329 5.339222 6.598823 7.203875 7.307478 38 H 3.896076 3.068314 4.257270 4.854808 5.029772 39 H 5.689280 4.578639 6.017685 6.696917 6.200100 40 H 4.154424 3.957687 4.817911 5.696919 4.477185 41 H 6.596886 5.861245 6.799706 7.480769 6.392527 42 H 6.425903 6.336611 7.297979 8.146593 6.937934 43 H 7.381636 6.708707 8.023812 8.765547 7.985695 44 H 7.523709 6.247357 7.560113 8.135477 7.504422 45 H 9.589316 8.663553 9.925051 10.555912 9.768702 46 H 8.915443 8.475181 9.588570 10.338714 9.292894 47 H 9.036246 8.113494 9.202858 9.807776 8.881698 16 17 18 19 20 16 H 0.000000 17 C 3.479838 0.000000 18 H 3.722742 1.096643 0.000000 19 H 4.355599 1.095095 1.771433 0.000000 20 H 3.811321 1.097835 1.770738 1.765624 0.000000 21 H 2.474526 2.150172 2.488916 2.526914 3.071226 22 H 3.288694 2.710832 3.731611 3.042259 2.534977 23 C 4.876719 3.939490 4.666143 3.450813 4.676652 24 C 5.609142 3.873872 4.364328 3.115937 4.735530 25 H 5.100290 3.108833 3.412300 2.413668 4.073588 26 H 6.259030 4.807665 5.158622 4.097340 5.737648 27 H 6.377111 4.172299 4.722890 3.220525 4.879077 28 C 6.093249 5.469077 6.226595 4.935671 6.130316 29 C 5.988518 6.124407 6.954080 5.805941 6.672022 30 H 7.010583 7.203231 8.024476 6.839515 7.749639 31 H 5.349773 6.038146 6.786259 5.887458 6.643341 32 H 5.867464 5.967286 6.901806 5.696317 6.345216 33 C 7.327440 6.169801 6.985766 5.446160 6.701090 34 H 8.187192 7.240010 8.042830 6.531946 7.781665 35 H 7.310894 6.077688 6.998365 5.381733 6.438727 36 H 7.690570 6.083674 6.812902 5.223777 6.653378 37 H 6.529090 6.021816 6.640619 5.483609 6.806664 38 H 4.221486 3.989086 4.582669 3.753261 4.825209 39 H 6.529996 4.379131 5.300352 3.552523 4.582356 40 H 5.335276 3.974286 5.049179 3.846138 3.552387 41 H 7.515210 5.285363 6.206653 4.869340 4.691395 42 H 7.805566 6.150385 7.185291 5.740703 5.704055 43 H 8.546238 6.406212 7.351236 5.624875 6.318727 44 H 8.270077 5.563421 6.379392 4.713027 5.405411 45 H 10.593865 8.027628 8.850596 7.211180 7.766334 46 H 10.178846 8.029076 8.965172 7.386259 7.632197 47 H 9.948132 7.370249 8.182176 6.713437 6.890932 21 22 23 24 25 21 H 0.000000 22 H 3.045004 0.000000 23 C 2.928307 3.689586 0.000000 24 C 3.244467 4.558450 1.552683 0.000000 25 H 2.634085 4.400364 2.206940 1.095966 0.000000 26 H 3.905635 5.558974 2.196008 1.098839 1.766879 27 H 4.048099 4.823121 2.216468 1.095535 1.762700 28 C 4.393138 4.791078 1.562653 2.563282 3.518852 29 C 4.869846 4.824523 2.566342 3.930006 4.740145 30 H 5.927424 5.869266 3.521282 4.729281 5.627756 31 H 4.489039 4.796124 2.776244 4.184598 4.822614 32 H 4.984034 4.256402 2.888177 4.338649 5.080482 33 C 5.538292 5.454140 2.628310 3.137939 4.196081 34 H 6.477284 6.420431 3.554756 4.063887 5.148894 35 H 5.709607 5.025440 2.984501 3.661219 4.615587 36 H 5.655618 5.808404 2.862879 2.789897 3.841039 37 H 4.727195 5.670038 2.136547 2.700653 3.647103 38 H 2.414789 3.833667 1.100530 2.132758 2.450990 39 H 4.784235 3.866541 2.923061 3.078800 3.615139 40 H 4.760646 2.048669 4.347596 5.105998 5.212132 41 H 6.632848 4.314861 5.983505 6.267235 6.377390 42 H 7.025846 4.523890 5.855595 6.457122 6.815776 43 H 7.068733 5.485871 5.144514 5.347615 5.940182 44 H 6.663592 5.305098 5.278995 5.102115 5.414528 45 H 9.105984 7.458783 7.446166 7.349592 7.801059 46 H 9.051345 6.911847 7.504893 7.754665 8.212968 47 H 8.737225 6.770129 7.598639 7.585902 7.838259 26 27 28 29 30 26 H 0.000000 27 H 1.768406 0.000000 28 C 2.719809 2.937969 0.000000 29 C 4.135546 4.375718 1.536631 0.000000 30 H 4.763973 5.095515 2.183768 1.096932 0.000000 31 H 4.339646 4.850608 2.191955 1.095930 1.772121 32 H 4.774570 4.643179 2.187478 1.097738 1.767716 33 C 3.322125 2.952082 1.537511 2.513621 2.741154 34 H 4.030427 3.914657 2.171783 2.758697 2.530807 35 H 4.104182 3.338595 2.191386 2.759334 3.061737 36 H 2.901951 2.320831 2.201065 3.487306 3.764520 37 H 2.399911 3.222033 1.102256 2.136589 2.467335 38 H 2.501288 3.072117 2.123177 2.716578 3.684723 39 H 3.970283 2.440681 3.343256 4.232199 4.952735 40 H 6.154856 4.943146 5.077034 5.175221 6.055661 41 H 7.297892 5.691049 6.599790 7.002811 7.745643 42 H 7.410057 5.937772 6.095362 6.218729 6.800681 43 H 6.099955 4.546673 5.098300 5.687910 6.109951 44 H 5.949713 4.203814 5.685783 6.533221 7.146245 45 H 8.066949 6.388771 7.490900 8.176182 8.549811 46 H 8.573006 6.946934 7.521224 7.891707 8.269951 47 H 8.465390 6.725250 7.934142 8.526056 9.068372 31 32 33 34 35 31 H 0.000000 32 H 1.772006 0.000000 33 C 3.482291 2.789287 0.000000 34 H 3.756333 3.152865 1.096959 0.000000 35 H 3.787914 2.584854 1.095112 1.766259 0.000000 36 H 4.354075 3.798420 1.095244 1.766293 1.772382 37 H 2.502400 3.065999 2.131582 2.421692 3.061497 38 H 2.474607 3.189397 3.503814 4.281526 3.935171 39 H 4.956204 3.907787 2.844741 3.854948 2.321766 40 H 5.547787 4.371401 5.156047 6.078239 4.388611 41 H 7.599963 6.244587 6.160944 7.033485 5.290293 42 H 6.917897 5.332939 5.533922 6.234075 4.507691 43 H 6.605892 5.133707 4.048008 4.664187 3.160181 44 H 7.312947 6.074204 4.866963 5.688094 4.200899 45 H 9.100974 7.631240 6.337147 6.848068 5.557234 46 H 8.776871 7.150097 6.501109 7.005530 5.530257 47 H 9.325223 7.858441 7.043599 7.729491 6.188561 36 37 38 39 40 36 H 0.000000 37 H 2.526145 0.000000 38 H 3.817745 2.358222 0.000000 39 H 2.697549 4.225224 3.971490 0.000000 40 H 5.466080 6.120318 4.931844 3.047264 0.000000 41 H 6.154271 7.605263 6.803188 3.545277 2.470796 42 H 5.770469 7.163017 6.696938 3.517781 2.487712 43 H 3.948979 5.995298 6.199249 2.375594 3.850624 44 H 4.485297 6.510490 6.303105 2.404241 3.834032 45 H 6.005109 8.301741 8.513713 4.549927 5.655910 46 H 6.460045 8.469551 8.506179 4.702683 4.918709 47 H 6.802660 8.844135 8.583164 4.717330 4.907835 41 42 43 44 45 41 H 0.000000 42 H 1.741153 0.000000 43 H 3.071080 2.522905 0.000000 44 H 2.525755 3.070834 1.756652 0.000000 45 H 3.773810 3.778204 2.502838 2.504734 0.000000 46 H 3.117941 2.586542 2.529553 3.083263 1.770243 47 H 2.580873 3.129335 3.082917 2.528649 1.770192 46 47 46 H 0.000000 47 H 1.769901 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.433266 -1.059062 -0.085550 2 6 0 3.962221 -0.643812 -0.193934 3 6 0 3.057557 -1.439977 0.751788 4 6 0 1.585599 -1.123161 0.715407 5 6 0 0.961844 -0.189388 -0.031884 6 5 0 -0.566376 0.120403 0.023880 7 6 0 -1.592495 -0.929585 0.673170 8 6 0 -2.384889 -0.270901 1.827540 9 1 0 -1.712418 0.206610 2.550001 10 1 0 -3.071238 0.502092 1.462300 11 1 0 -2.980344 -1.004941 2.381666 12 6 0 -2.527334 -1.556120 -0.410256 13 6 0 -3.615551 -2.466031 0.184689 14 1 0 -4.203661 -2.933469 -0.614622 15 1 0 -3.169474 -3.272507 0.782073 16 1 0 -4.312075 -1.918446 0.826745 17 6 0 -1.715340 -2.348799 -1.449444 18 1 0 -2.366500 -2.746119 -2.237322 19 1 0 -0.943591 -1.737174 -1.928559 20 1 0 -1.208861 -3.200450 -0.976779 21 1 0 -3.039575 -0.734856 -0.934828 22 1 0 -1.038953 -1.774154 1.111980 23 6 0 -1.126551 1.464305 -0.653736 24 6 0 -0.910106 1.367744 -2.188224 25 1 0 -1.451056 0.518600 -2.621202 26 1 0 -1.274574 2.275331 -2.689117 27 1 0 0.145383 1.247420 -2.455924 28 6 0 -0.622977 2.839869 -0.109567 29 6 0 -1.002907 3.043576 1.365354 30 1 0 -0.753736 4.058855 1.697592 31 1 0 -2.075203 2.889854 1.531533 32 1 0 -0.459860 2.344865 2.014916 33 6 0 0.873619 3.133278 -0.304645 34 1 0 1.088910 4.174142 -0.033405 35 1 0 1.495661 2.494465 0.331162 36 1 0 1.193826 2.993150 -1.342619 37 1 0 -1.170077 3.600089 -0.690700 38 1 0 -2.216894 1.494899 -0.507512 39 1 0 1.599152 0.408875 -0.683827 40 1 0 0.989435 -1.732668 1.396523 41 1 0 3.174110 -2.517711 0.550510 42 1 0 3.410560 -1.316974 1.789031 43 1 0 3.866578 0.427699 0.024600 44 1 0 3.617450 -0.779201 -1.227261 45 1 0 6.061238 -0.476782 -0.768860 46 1 0 5.815726 -0.905679 0.931002 47 1 0 5.566210 -2.119443 -0.332750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5017090 0.3113672 0.2354993 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1152.4563838615 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.89D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.003093 0.001654 -0.000957 Ang= 0.42 deg. ExpMin= 1.27D-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) = -615.125160761 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0103 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 -0.000082319 0.000174334 -0.000193227 2 6 -0.000131556 -0.000243787 0.000154919 3 6 -0.000129867 0.000261427 -0.000174028 4 6 0.000034976 -0.000302250 0.000326726 5 6 -0.000132730 0.000524773 -0.000389662 6 5 -0.000110965 -0.000896692 0.000431431 7 6 -0.000253621 0.000830589 0.000261550 8 6 0.000231934 -0.000245632 -0.000062827 9 1 -0.000218259 0.000061640 0.000015056 10 1 0.000068888 0.000184389 -0.000102953 11 1 -0.000124889 -0.000034794 0.000084422 12 6 -0.000010129 -0.000019665 0.000132083 13 6 0.000244325 0.000019460 0.000136343 14 1 -0.000068866 -0.000000532 -0.000059733 15 1 -0.000031982 -0.000023328 0.000005742 16 1 -0.000143789 0.000026780 -0.000005881 17 6 -0.000354862 0.000154557 -0.000157891 18 1 0.000094559 -0.000054857 -0.000033993 19 1 0.000408323 -0.000120554 0.000065891 20 1 0.000098590 -0.000008380 0.000122991 21 1 0.000004771 0.000134525 0.000058948 22 1 0.000065701 -0.000217966 -0.000114981 23 6 0.000694125 -0.000747268 -0.001148034 24 6 -0.000100248 0.000449445 0.000190887 25 1 -0.000160290 0.000130556 0.000016170 26 1 -0.000002368 0.000029583 -0.000039218 27 1 0.000114989 -0.000005802 0.000077013 28 6 -0.000378519 0.000000011 0.000281881 29 6 0.000192454 0.000045926 0.000002233 30 1 -0.000016444 0.000060210 -0.000018699 31 1 -0.000000361 0.000051461 0.000085549 32 1 -0.000155587 -0.000017828 0.000036730 33 6 -0.000163939 0.000041781 -0.000103159 34 1 0.000031718 0.000045320 0.000021114 35 1 0.000047672 -0.000258166 0.000072199 36 1 0.000156134 0.000004657 -0.000050498 37 1 0.000092701 0.000074216 0.000050412 38 1 -0.000207335 -0.000019053 -0.000136766 39 1 0.000263164 0.000182506 0.000034159 40 1 0.000028619 -0.000181442 -0.000013602 41 1 0.000004801 -0.000094861 0.000015375 42 1 -0.000059286 0.000008150 0.000041530 43 1 0.000017188 0.000080120 -0.000006985 44 1 0.000063530 0.000055807 -0.000080171 45 1 0.000044140 -0.000017181 0.000044513 46 1 0.000006377 -0.000042725 0.000083442 47 1 0.000028532 -0.000079458 0.000042996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148034 RMS 0.000222914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972170 RMS 0.000162095 Search for a local minimum. Step number 21 out of a maximum of 259 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 17 19 20 21 DE= -9.63D-05 DEPred=-8.55D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.3721D+00 6.0068D-01 Trust test= 1.13D+00 RLast= 2.00D-01 DXMaxT set to 8.16D-01 ITU= 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 -1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00171 0.00226 0.00227 0.00237 0.00238 Eigenvalues --- 0.00238 0.00248 0.00256 0.00268 0.00305 Eigenvalues --- 0.00362 0.00442 0.00662 0.01398 0.01558 Eigenvalues --- 0.01856 0.02101 0.03134 0.03341 0.03401 Eigenvalues --- 0.03434 0.03481 0.03730 0.04305 0.04652 Eigenvalues --- 0.04702 0.04836 0.04905 0.05029 0.05031 Eigenvalues --- 0.05126 0.05192 0.05235 0.05249 0.05292 Eigenvalues --- 0.05305 0.05356 0.05359 0.05390 0.05396 Eigenvalues --- 0.05411 0.05450 0.05455 0.05480 0.05498 Eigenvalues --- 0.05515 0.05642 0.06189 0.08256 0.10000 Eigenvalues --- 0.12105 0.12236 0.13271 0.14905 0.15250 Eigenvalues --- 0.15738 0.15859 0.15959 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16006 0.16012 0.16018 0.16024 Eigenvalues --- 0.16051 0.16078 0.16098 0.16126 0.16178 Eigenvalues --- 0.16633 0.16961 0.17821 0.18351 0.19692 Eigenvalues --- 0.19834 0.21132 0.21411 0.21709 0.21950 Eigenvalues --- 0.22106 0.22934 0.25693 0.26676 0.27243 Eigenvalues --- 0.28006 0.28316 0.28373 0.28430 0.28518 Eigenvalues --- 0.28537 0.28554 0.28706 0.29966 0.30701 Eigenvalues --- 0.31359 0.33010 0.33244 0.34428 0.34677 Eigenvalues --- 0.34716 0.34793 0.34802 0.34810 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34819 0.34828 0.34831 Eigenvalues --- 0.34876 0.34956 0.34979 0.35014 0.35093 Eigenvalues --- 0.35305 0.35633 0.36617 0.40624 0.64926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 RFO step: Lambda=-4.14934881D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25079 -0.05814 -0.19265 Iteration 1 RMS(Cart)= 0.01160130 RMS(Int)= 0.00004576 Iteration 2 RMS(Cart)= 0.00006767 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89576 -0.00004 0.00003 -0.00026 -0.00022 2.89554 R2 2.07036 0.00004 -0.00001 0.00011 0.00010 2.07046 R3 2.07283 0.00007 -0.00002 0.00019 0.00017 2.07300 R4 2.07284 0.00006 -0.00001 0.00017 0.00016 2.07300 R5 2.89485 -0.00006 -0.00005 -0.00026 -0.00031 2.89454 R6 2.07443 0.00007 -0.00000 0.00021 0.00021 2.07464 R7 2.07437 0.00010 -0.00003 0.00029 0.00026 2.07463 R8 2.84613 -0.00023 -0.00008 -0.00077 -0.00085 2.84528 R9 2.08351 0.00008 0.00003 0.00026 0.00029 2.08380 R10 2.08352 0.00007 -0.00002 0.00021 0.00019 2.08371 R11 2.54899 0.00048 -0.00014 0.00067 0.00053 2.54952 R12 2.06217 0.00004 0.00013 0.00015 0.00028 2.06245 R13 2.94854 -0.00027 -0.00013 -0.00105 -0.00118 2.94736 R14 2.06068 0.00031 0.00025 0.00057 0.00083 2.06151 R15 3.03357 -0.00043 -0.00026 -0.00135 -0.00161 3.03196 R16 3.03478 0.00011 -0.00084 0.00118 0.00034 3.03512 R17 2.92409 0.00000 -0.00009 -0.00030 -0.00039 2.92369 R18 2.95202 -0.00025 0.00049 -0.00034 0.00015 2.95217 R19 2.08064 0.00015 -0.00003 0.00054 0.00051 2.08115 R20 2.07197 0.00004 -0.00001 0.00010 0.00008 2.07206 R21 2.07181 0.00021 0.00004 0.00047 0.00051 2.07232 R22 2.07047 0.00010 -0.00005 0.00024 0.00020 2.07067 R23 2.90681 -0.00004 0.00001 -0.00023 -0.00022 2.90659 R24 2.90771 0.00020 -0.00038 0.00065 0.00027 2.90798 R25 2.08045 0.00010 0.00010 0.00031 0.00041 2.08086 R26 2.07291 0.00004 0.00003 0.00011 0.00014 2.07305 R27 2.07548 0.00003 0.00003 0.00009 0.00012 2.07560 R28 2.06770 0.00013 -0.00014 0.00033 0.00018 2.06788 R29 2.07235 0.00005 0.00002 0.00015 0.00017 2.07252 R30 2.06943 0.00034 -0.00004 0.00069 0.00065 2.07008 R31 2.07461 0.00003 -0.00004 0.00008 0.00004 2.07465 R32 2.93415 -0.00028 -0.00008 -0.00092 -0.00100 2.93315 R33 2.95299 0.00029 -0.00095 0.00164 0.00070 2.95369 R34 2.07970 0.00022 0.00003 0.00051 0.00054 2.08024 R35 2.07108 -0.00006 -0.00004 -0.00014 -0.00018 2.07089 R36 2.07650 0.00004 0.00008 0.00009 0.00017 2.07667 R37 2.07026 0.00013 0.00008 0.00036 0.00044 2.07070 R38 2.90381 0.00005 0.00009 0.00003 0.00012 2.90393 R39 2.90548 0.00003 -0.00010 -0.00003 -0.00013 2.90535 R40 2.08296 0.00006 -0.00003 0.00025 0.00022 2.08318 R41 2.07290 0.00003 0.00001 0.00007 0.00007 2.07297 R42 2.07101 -0.00005 -0.00004 -0.00016 -0.00020 2.07081 R43 2.07442 0.00008 0.00007 0.00021 0.00028 2.07471 R44 2.07295 0.00005 0.00002 0.00014 0.00016 2.07311 R45 2.06946 0.00023 0.00007 0.00034 0.00041 2.06987 R46 2.06971 0.00016 -0.00012 0.00042 0.00031 2.07002 A1 1.94133 0.00004 -0.00000 0.00020 0.00019 1.94152 A2 1.94161 0.00006 0.00001 0.00032 0.00033 1.94194 A3 1.94161 0.00008 -0.00006 0.00048 0.00042 1.94203 A4 1.87951 -0.00006 0.00002 -0.00037 -0.00035 1.87917 A5 1.87943 -0.00006 -0.00001 -0.00026 -0.00027 1.87916 A6 1.87735 -0.00007 0.00004 -0.00043 -0.00039 1.87696 A7 1.96321 0.00005 -0.00002 0.00038 0.00036 1.96357 A8 1.91141 -0.00001 0.00005 -0.00007 -0.00002 1.91139 A9 1.91205 -0.00001 0.00001 0.00011 0.00011 1.91217 A10 1.91023 -0.00001 -0.00004 -0.00001 -0.00006 1.91017 A11 1.90876 -0.00000 0.00002 0.00011 0.00012 1.90888 A12 1.85503 -0.00002 -0.00001 -0.00056 -0.00057 1.85446 A13 2.04084 0.00009 -0.00005 0.00044 0.00039 2.04123 A14 1.91017 -0.00003 -0.00003 0.00014 0.00011 1.91029 A15 1.91105 -0.00001 0.00008 -0.00021 -0.00014 1.91092 A16 1.88024 0.00001 -0.00045 0.00052 0.00007 1.88031 A17 1.88827 -0.00007 0.00058 -0.00066 -0.00008 1.88819 A18 1.82033 0.00000 -0.00014 -0.00032 -0.00046 1.81987 A19 2.22805 0.00020 -0.00009 0.00092 0.00083 2.22888 A20 1.98379 -0.00024 0.00015 -0.00110 -0.00095 1.98285 A21 2.07125 0.00004 -0.00006 0.00016 0.00010 2.07135 A22 2.17799 -0.00011 0.00090 -0.00140 -0.00051 2.17748 A23 2.02724 0.00014 -0.00026 0.00086 0.00060 2.02784 A24 2.07700 -0.00004 -0.00063 0.00038 -0.00025 2.07675 A25 2.10675 0.00068 -0.00085 0.00130 0.00045 2.10720 A26 2.08600 -0.00007 -0.00046 0.00084 0.00038 2.08638 A27 2.08869 -0.00060 0.00124 -0.00202 -0.00078 2.08791 A28 1.92906 0.00031 0.00309 0.00226 0.00534 1.93440 A29 1.94372 -0.00032 -0.00209 -0.00244 -0.00452 1.93920 A30 1.91937 0.00001 0.00003 0.00005 0.00005 1.91943 A31 1.96241 -0.00005 -0.00185 0.00013 -0.00171 1.96071 A32 1.86154 0.00002 0.00067 0.00080 0.00146 1.86299 A33 1.84380 0.00003 0.00016 -0.00081 -0.00065 1.84315 A34 1.94215 0.00030 0.00042 0.00130 0.00173 1.94388 A35 1.95216 -0.00015 -0.00039 -0.00045 -0.00085 1.95131 A36 1.95026 0.00006 -0.00004 0.00033 0.00030 1.95056 A37 1.87173 -0.00007 0.00007 -0.00020 -0.00013 1.87160 A38 1.86696 -0.00020 0.00001 -0.00112 -0.00112 1.86584 A39 1.87614 0.00004 -0.00006 0.00005 -0.00001 1.87613 A40 1.97400 -0.00012 -0.00097 -0.00067 -0.00164 1.97236 A41 1.93823 0.00005 0.00117 0.00054 0.00171 1.93993 A42 1.88569 -0.00002 -0.00105 -0.00035 -0.00140 1.88429 A43 1.90690 0.00005 0.00035 -0.00004 0.00031 1.90721 A44 1.87171 0.00005 0.00034 0.00019 0.00053 1.87225 A45 1.88392 -0.00001 0.00015 0.00036 0.00051 1.88444 A46 1.92787 0.00009 0.00012 0.00062 0.00074 1.92861 A47 1.93628 -0.00001 -0.00025 0.00002 -0.00023 1.93605 A48 1.96196 0.00007 -0.00006 0.00031 0.00025 1.96221 A49 1.87673 -0.00004 0.00002 -0.00015 -0.00013 1.87660 A50 1.87502 -0.00008 0.00004 -0.00036 -0.00032 1.87469 A51 1.88269 -0.00006 0.00014 -0.00049 -0.00035 1.88234 A52 1.93748 0.00009 -0.00049 0.00086 0.00037 1.93785 A53 1.96022 0.00033 -0.00035 0.00207 0.00172 1.96194 A54 1.93085 -0.00003 0.00077 -0.00055 0.00022 1.93107 A55 1.88229 -0.00019 -0.00003 -0.00084 -0.00087 1.88142 A56 1.87779 -0.00002 -0.00004 -0.00004 -0.00008 1.87771 A57 1.87184 -0.00021 0.00016 -0.00167 -0.00152 1.87032 A58 1.89266 0.00097 0.00050 0.00524 0.00573 1.89839 A59 2.06838 -0.00075 -0.00256 -0.00241 -0.00497 2.06340 A60 1.88892 -0.00006 0.00069 -0.00096 -0.00028 1.88864 A61 1.93261 -0.00033 0.00099 -0.00176 -0.00076 1.93185 A62 1.84538 -0.00019 -0.00047 -0.00011 -0.00058 1.84480 A63 1.82196 0.00037 0.00105 -0.00007 0.00097 1.82293 A64 1.94961 -0.00021 -0.00001 -0.00155 -0.00156 1.94805 A65 1.93146 0.00001 0.00021 -0.00013 0.00008 1.93154 A66 1.96343 0.00008 0.00038 0.00099 0.00137 1.96480 A67 1.87144 0.00002 -0.00021 -0.00038 -0.00060 1.87085 A68 1.86911 0.00012 -0.00013 0.00104 0.00091 1.87002 A69 1.87432 -0.00002 -0.00028 0.00006 -0.00022 1.87410 A70 1.95117 0.00036 -0.00083 0.00284 0.00201 1.95318 A71 2.02359 -0.00043 -0.00073 -0.00069 -0.00142 2.02217 A72 1.83752 0.00008 0.00035 0.00010 0.00046 1.83798 A73 1.91469 0.00007 0.00053 0.00005 0.00058 1.91527 A74 1.86701 -0.00015 0.00041 -0.00087 -0.00047 1.86654 A75 1.85941 0.00007 0.00042 -0.00173 -0.00131 1.85810 A76 1.93612 -0.00005 0.00062 -0.00077 -0.00015 1.93597 A77 1.94858 0.00005 0.00001 0.00013 0.00014 1.94872 A78 1.94043 0.00019 -0.00085 0.00179 0.00093 1.94136 A79 1.88195 -0.00006 0.00016 -0.00081 -0.00065 1.88130 A80 1.87290 -0.00004 -0.00014 -0.00006 -0.00020 1.87270 A81 1.88076 -0.00011 0.00020 -0.00034 -0.00014 1.88062 A82 1.91850 0.00002 0.00030 0.00001 0.00031 1.91881 A83 1.94756 0.00006 -0.00014 0.00069 0.00056 1.94812 A84 1.96104 -0.00001 -0.00008 -0.00038 -0.00046 1.96058 A85 1.87388 0.00002 -0.00009 0.00033 0.00024 1.87412 A86 1.87377 -0.00003 0.00008 -0.00039 -0.00031 1.87346 A87 1.88549 -0.00006 -0.00008 -0.00027 -0.00035 1.88514 D1 -3.14042 0.00001 0.00012 -0.00002 0.00010 -3.14032 D2 -1.01220 0.00002 0.00009 0.00017 0.00025 -1.01195 D3 1.01598 -0.00001 0.00011 -0.00049 -0.00039 1.01559 D4 -1.04514 0.00000 0.00015 -0.00015 0.00001 -1.04513 D5 1.08308 0.00001 0.00012 0.00004 0.00017 1.08325 D6 3.11126 -0.00002 0.00014 -0.00061 -0.00047 3.11079 D7 1.04760 0.00000 0.00017 -0.00015 0.00002 1.04762 D8 -3.10737 0.00001 0.00014 0.00004 0.00018 -3.10720 D9 -1.07919 -0.00002 0.00016 -0.00062 -0.00046 -1.07965 D10 -3.12940 -0.00003 0.00070 -0.00122 -0.00052 -3.12992 D11 -0.98629 0.00002 0.00003 -0.00007 -0.00004 -0.98633 D12 0.99907 -0.00000 -0.00011 -0.00048 -0.00060 0.99848 D13 1.02489 -0.00004 0.00068 -0.00138 -0.00069 1.02420 D14 -3.11518 0.00001 0.00001 -0.00022 -0.00021 -3.11539 D15 -1.12981 -0.00001 -0.00013 -0.00064 -0.00077 -1.13058 D16 -1.00074 -0.00001 0.00071 -0.00075 -0.00004 -1.00079 D17 1.14237 0.00004 0.00004 0.00040 0.00044 1.14281 D18 3.12774 0.00002 -0.00011 -0.00001 -0.00012 3.12761 D19 -0.03271 -0.00000 0.00035 -0.00028 0.00007 -0.03264 D20 3.12386 0.00002 0.00001 0.00118 0.00119 3.12505 D21 -2.19119 -0.00003 0.00080 -0.00122 -0.00042 -2.19161 D22 0.96538 -0.00000 0.00046 0.00024 0.00070 0.96608 D23 2.13361 -0.00000 0.00090 -0.00079 0.00011 2.13373 D24 -0.99300 0.00002 0.00056 0.00067 0.00123 -0.99177 D25 -3.09817 0.00021 -0.00145 0.00675 0.00530 -3.09287 D26 -0.00412 0.00010 -0.00125 0.00269 0.00144 -0.00268 D27 0.02779 0.00019 -0.00109 0.00521 0.00412 0.03191 D28 3.12184 0.00007 -0.00089 0.00115 0.00027 3.12210 D29 -0.30903 0.00003 -0.00602 -0.00093 -0.00695 -0.31598 D30 2.89627 -0.00006 -0.00476 -0.00300 -0.00776 2.88851 D31 2.88137 0.00014 -0.00624 0.00323 -0.00301 2.87835 D32 -0.19652 0.00006 -0.00499 0.00116 -0.00382 -0.20034 D33 2.13958 0.00003 0.00902 0.00207 0.01109 2.15068 D34 -1.94900 -0.00003 0.00739 0.00212 0.00950 -1.93950 D35 0.08881 -0.00019 0.00634 -0.00031 0.00602 0.09484 D36 -1.06581 0.00014 0.00770 0.00424 0.01195 -1.05387 D37 1.12878 0.00007 0.00607 0.00430 0.01036 1.13914 D38 -3.11658 -0.00008 0.00502 0.00186 0.00688 -3.10971 D39 1.14621 -0.00002 -0.00223 -0.00127 -0.00350 1.14271 D40 -1.07529 0.00016 -0.00195 -0.00168 -0.00363 -1.07893 D41 3.14027 0.00022 -0.00217 0.00079 -0.00138 3.13889 D42 -1.93235 -0.00016 -0.00091 -0.00343 -0.00434 -1.93669 D43 2.12934 0.00002 -0.00063 -0.00385 -0.00448 2.12486 D44 0.06171 0.00008 -0.00085 -0.00137 -0.00222 0.05949 D45 -0.90705 -0.00015 -0.00028 0.00155 0.00126 -0.90579 D46 1.18604 -0.00013 -0.00017 0.00189 0.00170 1.18774 D47 -2.99279 -0.00014 -0.00055 0.00186 0.00131 -2.99148 D48 -3.09109 0.00007 0.00146 0.00292 0.00439 -3.08670 D49 -0.99800 0.00009 0.00157 0.00326 0.00483 -0.99317 D50 1.10636 0.00008 0.00119 0.00324 0.00443 1.11079 D51 1.17897 0.00005 0.00184 0.00334 0.00519 1.18417 D52 -3.01113 0.00007 0.00195 0.00368 0.00564 -3.00549 D53 -0.90677 0.00006 0.00157 0.00366 0.00524 -0.90153 D54 -3.04513 -0.00010 -0.01336 0.00229 -0.01107 -3.05620 D55 1.08681 -0.00012 -0.01400 0.00243 -0.01157 1.07524 D56 -0.97612 -0.00012 -0.01422 0.00190 -0.01232 -0.98845 D57 -0.86913 0.00003 -0.01230 0.00349 -0.00880 -0.87793 D58 -3.02038 0.00001 -0.01294 0.00363 -0.00930 -3.02968 D59 1.19987 0.00000 -0.01316 0.00310 -0.01005 1.18982 D60 1.15469 0.00004 -0.01235 0.00404 -0.00831 1.14638 D61 -0.99656 0.00003 -0.01299 0.00418 -0.00881 -1.00537 D62 -3.05949 0.00002 -0.01321 0.00365 -0.00956 -3.06905 D63 -3.07682 -0.00003 -0.00171 -0.00238 -0.00409 -3.08091 D64 -0.99742 -0.00002 -0.00177 -0.00215 -0.00393 -1.00134 D65 1.11232 -0.00005 -0.00181 -0.00255 -0.00436 1.10796 D66 -0.90836 -0.00002 -0.00062 -0.00218 -0.00281 -0.91117 D67 1.17104 -0.00001 -0.00068 -0.00196 -0.00264 1.16840 D68 -3.00240 -0.00003 -0.00072 -0.00236 -0.00308 -3.00548 D69 1.12927 0.00003 -0.00007 -0.00168 -0.00174 1.12753 D70 -3.07451 0.00004 -0.00013 -0.00145 -0.00158 -3.07608 D71 -0.96477 0.00001 -0.00016 -0.00185 -0.00202 -0.96678 D72 -3.09198 -0.00006 -0.00532 -0.00706 -0.01238 -3.10436 D73 -0.98312 -0.00001 -0.00594 -0.00609 -0.01203 -0.99515 D74 1.10777 -0.00007 -0.00545 -0.00721 -0.01266 1.09512 D75 1.00190 0.00002 -0.00515 -0.00656 -0.01170 0.99020 D76 3.11077 0.00007 -0.00578 -0.00558 -0.01136 3.09941 D77 -1.08153 0.00001 -0.00528 -0.00670 -0.01198 -1.09351 D78 -1.02798 -0.00006 -0.00583 -0.00696 -0.01279 -1.04077 D79 1.08089 -0.00001 -0.00646 -0.00599 -0.01244 1.06844 D80 -3.11141 -0.00007 -0.00596 -0.00711 -0.01307 -3.12448 D81 1.06571 0.00032 0.00483 0.00647 0.01130 1.07702 D82 -3.13370 0.00022 0.00470 0.00489 0.00958 -3.12412 D83 -1.03705 0.00026 0.00474 0.00554 0.01028 -1.02677 D84 -2.92029 -0.00015 0.00261 0.00611 0.00872 -2.91157 D85 -0.83651 -0.00025 0.00247 0.00452 0.00700 -0.82952 D86 1.26013 -0.00021 0.00252 0.00517 0.00769 1.26783 D87 -0.95677 0.00002 0.00404 0.00515 0.00919 -0.94758 D88 1.12700 -0.00007 0.00391 0.00357 0.00747 1.13447 D89 -3.05954 -0.00004 0.00395 0.00422 0.00817 -3.05137 D90 -1.07937 0.00020 0.00774 -0.00295 0.00480 -1.07457 D91 1.13284 0.00025 0.00710 -0.00090 0.00620 1.13904 D92 -3.10036 0.00015 0.00746 -0.00338 0.00409 -3.09628 D93 3.00136 -0.00023 0.00831 -0.00668 0.00163 3.00300 D94 -1.06961 -0.00018 0.00767 -0.00463 0.00304 -1.06657 D95 0.98037 -0.00028 0.00803 -0.00711 0.00092 0.98129 D96 1.02295 -0.00005 0.00787 -0.00574 0.00213 1.02508 D97 -3.04803 -0.00000 0.00723 -0.00369 0.00354 -3.04449 D98 -0.99804 -0.00010 0.00759 -0.00617 0.00142 -0.99662 D99 -3.01943 -0.00011 0.00010 -0.00310 -0.00300 -3.02243 D100 -0.91990 -0.00019 0.00074 -0.00457 -0.00383 -0.92372 D101 1.18108 -0.00016 0.00042 -0.00369 -0.00326 1.17782 D102 0.99369 0.00012 0.00131 -0.00450 -0.00318 0.99051 D103 3.09323 0.00004 0.00195 -0.00597 -0.00401 3.08922 D104 -1.08898 0.00007 0.00163 -0.00508 -0.00345 -1.09243 D105 -1.01649 0.00009 0.00034 -0.00201 -0.00168 -1.01817 D106 1.08304 0.00001 0.00098 -0.00348 -0.00251 1.08053 D107 -3.09917 0.00004 0.00065 -0.00260 -0.00194 -3.10111 D108 2.98864 -0.00010 0.00157 0.00182 0.00339 2.99203 D109 -1.21760 -0.00003 0.00156 0.00268 0.00425 -1.21336 D110 0.90320 -0.00007 0.00131 0.00256 0.00386 0.90706 D111 -1.06417 0.00010 0.00029 0.00523 0.00552 -1.05866 D112 1.01277 0.00017 0.00028 0.00609 0.00637 1.01914 D113 3.13357 0.00013 0.00002 0.00596 0.00599 3.13956 D114 0.95085 -0.00001 0.00125 0.00330 0.00455 0.95540 D115 3.02779 0.00007 0.00125 0.00416 0.00541 3.03320 D116 -1.13459 0.00003 0.00099 0.00403 0.00502 -1.12957 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.049305 0.001800 NO RMS Displacement 0.011609 0.001200 NO Predicted change in Energy=-2.081331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329234 -0.783407 -0.539408 2 6 0 -0.389351 0.115049 -1.551439 3 6 0 -1.809488 -0.368745 -1.860211 4 6 0 -2.602461 0.434289 -2.856872 5 6 0 -2.225469 1.561571 -3.495083 6 5 0 -3.129116 2.374931 -4.472046 7 6 0 -4.432767 1.709479 -5.129242 8 6 0 -5.697355 2.539595 -4.804582 9 1 0 -5.786345 2.727860 -3.728052 10 1 0 -5.683651 3.515282 -5.305014 11 1 0 -6.612800 2.023279 -5.114494 12 6 0 -4.241469 1.494720 -6.664761 13 6 0 -5.508582 0.969669 -7.360819 14 1 0 -5.311352 0.775438 -8.422330 15 1 0 -5.842309 0.026074 -6.908440 16 1 0 -6.339327 1.679864 -7.306717 17 6 0 -3.071315 0.536883 -6.949903 18 1 0 -2.914704 0.417066 -8.028763 19 1 0 -2.129883 0.885555 -6.511593 20 1 0 -3.274566 -0.457678 -6.531777 21 1 0 -4.000376 2.469547 -7.116542 22 1 0 -4.595665 0.705188 -4.707677 23 6 0 -2.701665 3.865437 -4.890717 24 6 0 -1.386033 3.795793 -5.711359 25 1 0 -1.516477 3.221006 -6.635228 26 1 0 -1.054881 4.803213 -5.999602 27 1 0 -0.566504 3.329004 -5.153517 28 6 0 -2.595110 4.946958 -3.767330 29 6 0 -3.941958 5.178342 -3.064559 30 1 0 -3.879272 6.021278 -2.365365 31 1 0 -4.740280 5.397528 -3.782525 32 1 0 -4.245196 4.296029 -2.485831 33 6 0 -1.494679 4.718133 -2.718319 34 1 0 -1.404569 5.600077 -2.072136 35 1 0 -1.723094 3.862375 -2.073919 36 1 0 -0.513833 4.546173 -3.174703 37 1 0 -2.339625 5.884010 -4.288755 38 1 0 -3.462738 4.260519 -5.580986 39 1 0 -1.228834 1.937640 -3.259802 40 1 0 -3.599042 0.032490 -3.048023 41 1 0 -1.772320 -1.409974 -2.221326 42 1 0 -2.390126 -0.426110 -0.924578 43 1 0 -0.428850 1.142461 -1.166535 44 1 0 0.191224 0.157750 -2.482229 45 1 0 1.341367 -0.418216 -0.332877 46 1 0 -0.212136 -0.821048 0.413944 47 1 0 0.415773 -1.811788 -0.911319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532251 0.000000 3 C 2.547665 1.531727 0.000000 4 C 3.930427 2.589194 1.505656 0.000000 5 C 4.556473 3.039985 2.563585 1.349148 0.000000 6 B 6.115629 4.598187 4.011341 2.579194 1.559676 7 C 7.068077 5.629574 4.678373 3.184305 2.750367 8 C 8.096532 6.681038 5.678315 4.219509 3.837357 9 H 7.739299 6.379026 5.375238 4.019520 3.754243 10 H 8.794573 7.326699 6.477767 4.997965 4.364843 11 H 8.775006 7.420782 6.275662 4.868733 4.699397 12 C 7.975032 6.548921 5.698310 4.279122 3.757071 13 C 9.147952 7.790109 6.762495 5.386809 5.106182 14 H 9.817671 8.477697 7.525530 6.199097 5.866723 15 H 8.905491 7.644614 6.473340 5.203697 5.204833 16 H 9.814983 8.424613 7.374325 5.942790 5.609490 17 C 7.375727 6.042706 5.321403 4.121075 3.701516 18 H 8.249527 6.958761 6.315855 5.181337 4.726435 19 H 6.670809 5.312840 4.828175 3.712676 3.092809 20 H 7.000140 5.784138 4.896722 3.840867 3.794665 21 H 8.519737 7.039427 6.362775 4.923539 4.133966 22 H 6.621557 5.291803 4.126036 2.733447 2.796713 23 C 7.052091 5.528380 5.282826 3.989880 2.735390 24 C 7.117604 5.643242 5.688060 4.574658 3.257035 25 H 7.523363 6.063192 5.981050 4.818831 3.621726 26 H 7.933462 6.496766 6.667319 5.599933 4.260415 27 H 6.245340 4.830720 5.105313 4.218895 2.937071 28 C 7.197802 5.755249 5.701842 4.603603 3.416372 29 C 7.756412 6.367691 6.063667 4.933906 4.026502 30 H 8.206667 6.908369 6.735843 5.752066 4.888795 31 H 8.626804 7.198119 6.747943 5.482777 4.595809 32 H 7.107365 5.763785 5.299451 4.212989 3.546145 33 C 6.192031 4.875627 5.168344 4.426928 3.331861 34 H 6.790008 5.602440 5.986294 5.360608 4.359838 35 H 5.305664 4.011771 4.237394 3.624648 2.750597 36 H 6.004996 4.720736 5.250051 4.622875 3.455458 37 H 8.101535 6.676630 6.728731 5.640818 4.396183 38 H 8.076989 6.547357 6.165021 4.775030 3.628518 39 H 4.151170 2.635351 2.759606 2.075877 1.090902 40 H 4.731827 3.542413 2.185037 1.091400 2.103486 41 H 2.763686 2.164959 1.102698 2.119991 3.264641 42 H 2.769645 2.165388 1.102651 2.125825 3.253534 43 H 2.162625 1.097855 2.161271 2.843120 2.970796 44 H 2.163187 1.097845 2.160314 2.832227 2.972708 45 H 1.095643 2.182808 3.501869 4.759316 5.161533 46 H 1.096986 2.184127 2.815652 4.241198 5.001088 47 H 1.096984 2.184188 2.816835 4.235537 5.003154 6 7 8 9 10 6 B 0.000000 7 C 1.604443 0.000000 8 C 2.594907 1.547152 0.000000 9 H 2.781897 2.198319 1.096485 0.000000 10 H 2.918884 2.203754 1.096625 1.765613 0.000000 11 H 3.559838 2.202551 1.095750 1.761159 1.767962 12 C 2.611532 1.562221 2.582950 3.539991 2.830454 13 C 3.997703 2.585466 3.005770 4.045416 3.276757 14 H 4.788035 3.533946 4.043433 5.106253 4.166895 15 H 4.337575 2.825987 3.281008 4.173445 3.843269 16 H 4.338656 2.894347 2.722489 3.769739 2.793830 17 C 3.085699 2.557995 3.938190 4.748904 4.289618 18 H 4.065642 3.518816 4.758531 5.664116 4.968382 19 H 2.715964 2.809452 4.286792 4.950950 4.582637 20 H 3.505328 2.829329 4.223358 4.931284 4.805523 21 H 2.785930 2.171181 2.868763 3.839046 2.684885 22 H 2.234799 1.101296 2.141999 2.543341 3.071995 23 C 1.606117 2.775206 3.277108 3.487281 3.030922 24 C 2.567700 3.738202 4.581241 4.943353 4.325889 25 H 2.827686 3.613510 4.614686 5.189089 4.384222 26 H 3.540118 4.662492 5.301377 5.643916 4.854557 27 H 2.818091 4.191830 5.202936 5.444269 5.122776 28 C 2.719763 3.963970 4.061430 3.887148 3.735405 29 C 3.240501 4.066549 3.615534 3.137970 3.289210 30 H 4.277463 5.151406 4.623562 4.042333 4.263489 31 H 3.493906 3.938263 3.182510 2.867813 2.598224 32 H 2.980151 3.703112 3.251220 2.525353 3.259833 33 C 3.352244 4.847361 5.173104 4.837267 5.068069 34 H 4.374380 5.801089 5.938082 5.494694 5.753991 35 H 3.152840 4.616523 5.000101 4.531367 5.123129 36 H 3.638282 5.217768 5.792388 5.604627 5.685769 37 H 3.601462 4.744931 4.767131 4.706969 4.222104 38 H 2.212803 2.766376 2.925388 3.343884 2.358811 39 H 2.296047 3.716457 4.766170 4.649153 5.149490 40 H 2.781312 2.799797 3.711333 3.537195 4.644291 41 H 4.607835 5.026425 6.138258 5.958548 7.004698 42 H 4.580007 5.139292 5.898102 5.416761 6.750563 43 H 4.442614 5.661794 6.553207 6.146350 7.097198 44 H 4.460933 5.549400 6.763274 6.624868 7.331800 45 H 6.702209 7.802104 8.848073 8.498782 9.462845 46 H 6.526557 7.412436 8.283391 7.798890 9.024839 47 H 6.540155 7.327929 8.453541 8.185881 9.213316 11 12 13 14 15 11 H 0.000000 12 C 2.881998 0.000000 13 C 2.715764 1.538100 0.000000 14 H 3.767314 2.179694 1.097010 0.000000 15 H 2.792978 2.186090 1.098359 1.770685 0.000000 16 H 2.235747 2.201680 1.094277 1.766158 1.772195 17 C 4.256784 1.538837 2.509268 2.691229 2.817987 18 H 4.974816 2.186812 2.734908 2.455045 3.158935 19 H 4.831443 2.203029 3.484805 3.712787 3.831227 20 H 4.394046 2.182761 2.777671 3.040273 2.639923 21 H 3.321462 1.101145 2.141026 2.508734 3.067016 22 H 2.443705 2.139858 2.818250 3.783621 2.618907 23 C 4.329042 3.337443 4.729235 5.369437 5.354957 24 C 5.551319 3.789120 5.263374 5.646241 5.958370 25 H 5.451577 3.225914 4.640249 4.855473 5.384706 26 H 6.277094 4.641433 6.031950 6.341146 6.823966 27 H 6.185801 4.376508 5.904471 6.302335 6.467087 28 C 5.148260 4.798286 6.100846 6.815319 6.680267 29 C 4.614115 5.159480 6.214910 7.068700 6.703180 30 H 5.569011 6.253457 7.288894 8.139811 7.774028 31 H 4.082404 4.877295 5.744599 6.574012 6.311761 32 H 4.204855 5.030983 6.035422 6.983786 6.351594 33 C 6.260915 5.788752 7.191329 7.915023 7.646857 34 H 7.012496 6.781900 8.139643 8.880600 8.611207 35 H 6.044550 5.746636 7.116810 7.918781 7.420089 36 H 6.879329 5.948709 7.433873 8.048119 7.922420 37 H 5.817827 5.341187 6.605348 7.212151 7.310743 38 H 3.891754 3.070934 4.264151 4.861728 5.035377 39 H 5.695112 4.567920 6.005960 6.683514 6.184723 40 H 4.161283 3.953685 4.808831 5.689214 4.464875 41 H 6.602113 5.854747 6.785038 7.466808 6.371505 42 H 6.433185 6.329831 7.286849 8.135943 6.923052 43 H 7.389415 6.700048 8.012658 8.753290 7.970027 44 H 7.530190 6.239378 7.546367 8.120633 7.484130 45 H 9.596537 8.655642 9.911609 10.541477 9.748878 46 H 8.923134 8.467961 9.576322 10.326205 9.275439 47 H 9.042967 8.107095 9.188609 9.793313 8.860405 16 17 18 19 20 16 H 0.000000 17 C 3.480464 0.000000 18 H 3.720760 1.096732 0.000000 19 H 4.356899 1.095437 1.771223 0.000000 20 H 3.816069 1.097858 1.770775 1.764931 0.000000 21 H 2.475977 2.150840 2.494696 2.524626 3.072035 22 H 3.278012 2.716532 3.733398 3.060511 2.534739 23 C 4.883275 3.931433 4.667331 3.440039 4.659466 24 C 5.617602 3.872294 4.372984 3.108564 4.725639 25 H 5.107436 3.117862 3.429149 2.417826 4.078517 26 H 6.276084 4.813590 5.178293 4.094607 5.734735 27 H 6.378199 4.158969 4.718100 3.202962 4.855117 28 C 6.100847 5.459332 6.227509 4.923658 6.108512 29 C 5.998553 6.115314 6.954734 5.796005 6.650695 30 H 7.022586 7.193704 8.025688 6.828413 7.726677 31 H 5.366368 6.036853 6.794723 5.883866 6.632506 32 H 5.871171 5.952908 6.894973 5.684420 6.317398 33 C 7.331787 6.154262 6.979718 5.429647 6.670793 34 H 8.192726 7.225413 8.039000 6.516255 7.751238 35 H 7.311302 6.054074 6.982138 5.359093 6.398626 36 H 7.695820 6.071841 6.809963 5.210238 6.627980 37 H 6.540685 6.017379 6.648749 5.474446 6.791338 38 H 4.232339 3.986554 4.589563 3.746053 4.816721 39 H 6.523888 4.355881 5.281788 3.534532 4.541848 40 H 5.325362 3.969581 5.042220 3.857780 3.533000 41 H 7.501058 5.276086 6.194307 4.878903 4.663003 42 H 7.795064 6.139700 7.173254 5.744818 5.676611 43 H 8.539578 6.387229 7.334565 5.615083 6.280475 44 H 8.260789 5.545089 6.362238 4.706699 5.365566 45 H 10.584397 8.010556 8.833940 7.205965 7.728826 46 H 10.168857 8.015305 8.950759 7.386021 7.599576 47 H 9.936002 7.358025 8.168101 6.717075 6.858700 21 22 23 24 25 21 H 0.000000 22 H 3.044661 0.000000 23 C 2.930777 3.688891 0.000000 24 C 3.250885 4.567379 1.552156 0.000000 25 H 2.639339 4.418845 2.205284 1.095869 0.000000 26 H 3.920394 5.567767 2.195665 1.098927 1.766485 27 H 4.047667 4.828801 2.217145 1.095768 1.763400 28 C 4.396539 4.783208 1.563023 2.562478 3.516703 29 C 4.874377 4.810018 2.568443 3.930616 4.739599 30 H 5.933224 5.853243 3.523040 4.729133 5.626371 31 H 4.498466 4.784858 2.780530 4.187711 4.823699 32 H 4.983919 4.237164 2.889874 4.339248 5.081247 33 C 5.538865 5.447696 2.627398 3.133816 4.193333 34 H 6.479542 6.410079 3.554692 4.061985 5.147262 35 H 5.705614 5.015593 2.981939 3.653630 4.610811 36 H 5.657424 5.810725 2.862641 2.785395 3.838827 37 H 4.734240 5.664398 2.137304 2.700702 3.643501 38 H 2.419621 3.832306 1.100815 2.132058 2.445393 39 H 4.778997 3.866631 2.923272 3.080191 3.622605 40 H 4.759534 2.049447 4.346526 5.114021 5.231802 41 H 6.631596 4.315916 5.984922 6.279296 6.402653 42 H 7.022689 4.522840 5.851897 6.461109 6.832001 43 H 7.065376 5.485731 5.142939 5.348999 5.950621 44 H 6.662640 5.307223 5.283613 5.113744 5.435732 45 H 9.104477 7.459844 7.447798 7.356946 7.818621 46 H 9.049143 6.911999 7.503354 7.759677 8.229844 47 H 8.737104 6.772150 7.601639 7.598148 7.862934 26 27 28 29 30 26 H 0.000000 27 H 1.768520 0.000000 28 C 2.715880 2.941858 0.000000 29 C 4.134055 4.379210 1.536693 0.000000 30 H 4.761150 5.098682 2.183745 1.096970 0.000000 31 H 4.341751 4.855802 2.192031 1.095827 1.771650 32 H 4.773042 4.645907 2.188317 1.097887 1.767738 33 C 3.311719 2.953197 1.537444 2.514130 2.740264 34 H 4.022718 3.918549 2.172011 2.757010 2.527360 35 H 4.091781 3.332582 2.191887 2.763421 3.065111 36 H 2.887708 2.323785 2.200806 3.487665 3.762597 37 H 2.397017 3.227976 1.102372 2.136373 2.467546 38 H 2.503503 3.072233 2.124459 2.721113 3.689714 39 H 3.968409 2.441460 3.343694 4.230995 4.949843 40 H 6.159900 4.949383 5.067274 5.157292 6.034081 41 H 7.307105 5.701723 6.593762 6.987438 7.725510 42 H 7.408412 5.942255 6.082196 6.196578 6.772166 43 H 6.095208 4.549280 5.092250 5.677391 6.094708 44 H 5.958609 4.215066 5.687852 6.529062 7.138877 45 H 8.069517 6.396890 7.488418 8.166828 8.535406 46 H 8.571820 6.953066 7.512090 7.874277 8.245597 47 H 8.474178 6.737125 7.931132 8.513999 9.050888 31 32 33 34 35 31 H 0.000000 32 H 1.771955 0.000000 33 C 3.482534 2.792412 0.000000 34 H 3.754121 3.152911 1.097041 0.000000 35 H 3.792023 2.592050 1.095329 1.766656 0.000000 36 H 4.353976 3.802655 1.095406 1.766289 1.772461 37 H 2.501215 3.066499 2.130605 2.422467 3.061473 38 H 2.481807 3.192723 3.503931 4.282815 3.935022 39 H 4.957250 3.906337 2.845175 3.854203 2.314134 40 H 5.534035 4.348716 5.147066 6.063505 4.374480 41 H 7.588690 6.224431 6.154493 7.021276 5.274639 42 H 6.899699 5.308238 5.521101 6.213143 4.489656 43 H 6.598290 5.123478 4.040972 4.652149 3.145846 44 H 7.312030 6.066893 4.867761 5.686270 4.189938 45 H 9.094470 7.620302 6.333685 6.839959 5.544872 46 H 8.762712 7.131531 6.491418 6.988086 5.514246 47 H 9.316810 7.842776 7.039527 7.719902 6.174343 36 37 38 39 40 36 H 0.000000 37 H 2.522783 0.000000 38 H 3.816783 2.359442 0.000000 39 H 2.706089 4.226872 3.971648 0.000000 40 H 5.468811 6.112760 4.930589 3.048333 0.000000 41 H 6.161851 7.602520 6.804360 3.546876 2.470029 42 H 5.771233 7.151073 6.693065 3.519827 2.486124 43 H 3.952875 5.990127 6.197914 2.377825 3.849954 44 H 4.498321 6.516042 6.307650 2.406074 3.834310 45 H 6.013560 8.301610 8.515435 4.552239 5.655333 46 H 6.463472 8.461643 8.504582 4.705363 4.917812 47 H 6.812543 8.844467 8.586125 4.719991 4.907708 41 42 43 44 45 41 H 0.000000 42 H 1.741043 0.000000 43 H 3.071224 2.523006 0.000000 44 H 2.526130 3.070918 1.756473 0.000000 45 H 3.774238 3.778122 2.502871 2.504851 0.000000 46 H 3.118598 2.586746 2.529870 3.083596 1.770137 47 H 2.581728 3.129432 3.083197 2.529280 1.770131 46 47 46 H 0.000000 47 H 1.769790 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.430856 -1.057438 -0.083567 2 6 0 3.959531 -0.644551 -0.195465 3 6 0 3.054872 -1.435129 0.754676 4 6 0 1.583112 -1.119813 0.715955 5 6 0 0.957688 -0.191379 -0.037077 6 5 0 -0.569301 0.120597 0.022600 7 6 0 -1.595026 -0.925748 0.676273 8 6 0 -2.398280 -0.266103 1.822278 9 1 0 -1.734657 0.220895 2.546652 10 1 0 -3.088249 0.499589 1.447785 11 1 0 -2.991718 -1.000960 2.377691 12 6 0 -2.521679 -1.558927 -0.410435 13 6 0 -3.602023 -2.479132 0.182718 14 1 0 -4.188169 -2.948616 -0.616937 15 1 0 -3.148734 -3.284159 0.776732 16 1 0 -4.301827 -1.939383 0.828000 17 6 0 -1.702197 -2.342558 -1.450816 18 1 0 -2.350695 -2.754489 -2.233493 19 1 0 -0.942530 -1.721567 -1.937908 20 1 0 -1.178486 -3.183357 -0.977451 21 1 0 -3.040481 -0.740323 -0.933170 22 1 0 -1.041422 -1.767709 1.120657 23 6 0 -1.130000 1.464663 -0.654686 24 6 0 -0.917342 1.376681 -2.189686 25 1 0 -1.468301 0.535855 -2.626017 26 1 0 -1.274953 2.290774 -2.683841 27 1 0 0.136342 1.248388 -2.461710 28 6 0 -0.622436 2.836860 -0.104691 29 6 0 -0.994774 3.035463 1.372924 30 1 0 -0.739324 4.048091 1.708593 31 1 0 -2.067028 2.886798 1.543235 32 1 0 -0.452647 2.331351 2.017657 33 6 0 0.873496 3.128473 -0.306888 34 1 0 1.093430 4.166336 -0.027661 35 1 0 1.498776 2.481963 0.318249 36 1 0 1.186052 2.997369 -1.348538 37 1 0 -1.170236 3.601443 -0.679628 38 1 0 -2.220328 1.495681 -0.506315 39 1 0 1.593511 0.403330 -0.694434 40 1 0 0.988183 -1.725282 1.401973 41 1 0 3.172390 -2.514243 0.560651 42 1 0 3.407455 -1.305376 1.791349 43 1 0 3.862632 0.428406 0.015857 44 1 0 3.615460 -0.786597 -1.228277 45 1 0 6.058786 -0.478970 -0.770234 46 1 0 5.812937 -0.897097 0.932151 47 1 0 5.565561 -2.119306 -0.323703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5019440 0.3117682 0.2358641 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1152.8150085242 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.89D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 0.000148 -0.000355 Ang= -0.06 deg. ExpMin= 1.27D-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) = -615.125187976 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0103 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 -0.000020564 0.000061638 -0.000076686 2 6 -0.000015171 -0.000068963 0.000062826 3 6 -0.000021590 0.000006108 -0.000047900 4 6 -0.000131798 -0.000050207 0.000126894 5 6 0.000176428 0.000315223 -0.000047980 6 5 -0.000146219 -0.000595786 0.000264193 7 6 -0.000259162 0.000387774 0.000209608 8 6 0.000131000 -0.000130440 0.000002044 9 1 -0.000061758 0.000015679 -0.000036241 10 1 0.000027435 0.000059471 -0.000008006 11 1 -0.000031661 -0.000004617 0.000023737 12 6 -0.000015570 0.000095393 -0.000017624 13 6 0.000120429 -0.000048684 -0.000017672 14 1 -0.000029628 0.000007744 -0.000011350 15 1 -0.000013217 0.000003933 -0.000002353 16 1 -0.000052030 -0.000004707 -0.000014031 17 6 -0.000153326 0.000042241 -0.000057323 18 1 0.000037812 0.000014890 0.000011411 19 1 0.000149895 -0.000028650 0.000021891 20 1 0.000003629 -0.000009693 0.000054819 21 1 0.000011663 -0.000021088 -0.000001402 22 1 0.000021222 -0.000046129 -0.000097411 23 6 0.000449334 -0.000430498 -0.000883745 24 6 -0.000003112 0.000348435 0.000121413 25 1 -0.000056862 0.000000652 -0.000006551 26 1 -0.000019781 -0.000003496 0.000000094 27 1 -0.000025987 0.000015802 0.000012786 28 6 -0.000237864 0.000233829 0.000256024 29 6 0.000161950 -0.000040977 0.000042476 30 1 0.000029128 0.000034185 -0.000027336 31 1 -0.000033924 0.000002517 0.000005563 32 1 -0.000069171 0.000038961 -0.000002867 33 6 -0.000049817 -0.000077459 0.000072158 34 1 0.000001755 0.000010126 -0.000013060 35 1 0.000036410 -0.000062837 0.000014855 36 1 0.000063171 -0.000000436 -0.000017062 37 1 0.000006777 0.000004495 -0.000001532 38 1 -0.000110325 -0.000008563 0.000063133 39 1 0.000029699 -0.000010162 0.000002327 40 1 0.000078918 -0.000057055 -0.000035132 41 1 0.000022737 -0.000022006 0.000029335 42 1 -0.000044689 0.000037761 -0.000010434 43 1 0.000003319 0.000016902 -0.000001728 44 1 0.000021605 0.000010298 -0.000020085 45 1 0.000011936 -0.000006177 0.000015458 46 1 -0.000000912 -0.000012034 0.000025143 47 1 0.000007883 -0.000023394 0.000017323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883745 RMS 0.000136603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536320 RMS 0.000085677 Search for a local minimum. Step number 22 out of a maximum of 259 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 17 19 20 21 22 DE= -2.72D-05 DEPred=-2.08D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 1.3721D+00 2.0383D-01 Trust test= 1.31D+00 RLast= 6.79D-02 DXMaxT set to 8.16D-01 ITU= 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 -1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00182 0.00226 0.00227 0.00237 0.00237 Eigenvalues --- 0.00238 0.00249 0.00258 0.00267 0.00300 Eigenvalues --- 0.00360 0.00442 0.00658 0.01406 0.01560 Eigenvalues --- 0.01860 0.02096 0.03143 0.03258 0.03407 Eigenvalues --- 0.03430 0.03486 0.03733 0.04216 0.04616 Eigenvalues --- 0.04689 0.04728 0.04913 0.05015 0.05029 Eigenvalues --- 0.05072 0.05192 0.05220 0.05234 0.05283 Eigenvalues --- 0.05302 0.05342 0.05360 0.05387 0.05391 Eigenvalues --- 0.05400 0.05447 0.05453 0.05464 0.05480 Eigenvalues --- 0.05512 0.05611 0.06169 0.08261 0.10006 Eigenvalues --- 0.11245 0.12180 0.13291 0.14929 0.15349 Eigenvalues --- 0.15647 0.15744 0.15960 0.15966 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16012 0.16018 0.16023 Eigenvalues --- 0.16030 0.16071 0.16107 0.16116 0.16193 Eigenvalues --- 0.16558 0.16896 0.17176 0.18021 0.18845 Eigenvalues --- 0.19922 0.20797 0.21376 0.21803 0.21925 Eigenvalues --- 0.22223 0.22777 0.25748 0.26363 0.27064 Eigenvalues --- 0.27977 0.28052 0.28354 0.28485 0.28523 Eigenvalues --- 0.28539 0.28559 0.28675 0.30100 0.30927 Eigenvalues --- 0.31656 0.33091 0.33490 0.34443 0.34701 Eigenvalues --- 0.34707 0.34792 0.34801 0.34811 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34815 0.34821 0.34832 0.34843 Eigenvalues --- 0.34862 0.34955 0.34977 0.35076 0.35117 Eigenvalues --- 0.35318 0.35568 0.37806 0.39397 0.64607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 RFO step: Lambda=-1.64905327D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23993 -0.21062 0.01654 -0.04584 Iteration 1 RMS(Cart)= 0.00681614 RMS(Int)= 0.00001369 Iteration 2 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89554 -0.00003 -0.00005 -0.00010 -0.00015 2.89539 R2 2.07046 0.00001 0.00002 0.00002 0.00005 2.07051 R3 2.07300 0.00002 0.00004 0.00005 0.00009 2.07309 R4 2.07300 0.00002 0.00003 0.00003 0.00007 2.07307 R5 2.89454 0.00001 -0.00009 0.00006 -0.00003 2.89451 R6 2.07464 0.00002 0.00005 0.00002 0.00007 2.07471 R7 2.07463 0.00003 0.00005 0.00007 0.00012 2.07475 R8 2.84528 -0.00002 -0.00022 0.00007 -0.00015 2.84513 R9 2.08380 0.00001 0.00008 -0.00001 0.00007 2.08387 R10 2.08371 0.00001 0.00005 0.00000 0.00005 2.08376 R11 2.54952 0.00015 0.00009 0.00015 0.00024 2.54976 R12 2.06245 -0.00004 0.00009 -0.00009 0.00000 2.06245 R13 2.94736 -0.00001 -0.00028 -0.00022 -0.00050 2.94686 R14 2.06151 0.00002 0.00024 0.00000 0.00024 2.06175 R15 3.03196 -0.00007 -0.00041 -0.00020 -0.00061 3.03135 R16 3.03512 0.00020 -0.00003 0.00095 0.00091 3.03603 R17 2.92369 -0.00009 -0.00005 -0.00057 -0.00063 2.92307 R18 2.95217 0.00003 0.00007 0.00046 0.00054 2.95271 R19 2.08115 0.00000 0.00010 0.00005 0.00015 2.08130 R20 2.07206 -0.00003 0.00002 -0.00011 -0.00009 2.07197 R21 2.07232 0.00006 0.00011 0.00019 0.00030 2.07262 R22 2.07067 0.00002 0.00004 0.00003 0.00007 2.07073 R23 2.90659 0.00002 -0.00005 0.00010 0.00004 2.90663 R24 2.90798 0.00001 -0.00003 0.00002 -0.00001 2.90797 R25 2.08086 -0.00002 0.00010 -0.00008 0.00002 2.08088 R26 2.07305 0.00000 0.00004 -0.00001 0.00003 2.07308 R27 2.07560 0.00000 0.00003 -0.00002 0.00001 2.07561 R28 2.06788 0.00004 0.00002 0.00009 0.00010 2.06799 R29 2.07252 -0.00001 0.00004 -0.00005 -0.00001 2.07252 R30 2.07008 0.00013 0.00015 0.00026 0.00041 2.07048 R31 2.07465 0.00003 0.00001 0.00008 0.00008 2.07473 R32 2.93315 -0.00017 -0.00024 -0.00087 -0.00112 2.93203 R33 2.95369 0.00033 0.00002 0.00151 0.00154 2.95522 R34 2.08024 0.00003 0.00013 -0.00004 0.00009 2.08033 R35 2.07089 0.00001 -0.00006 0.00007 0.00001 2.07091 R36 2.07667 -0.00001 0.00005 -0.00007 -0.00001 2.07666 R37 2.07070 -0.00002 0.00011 -0.00002 0.00009 2.07079 R38 2.90393 -0.00007 0.00003 -0.00030 -0.00027 2.90366 R39 2.90535 0.00010 -0.00004 0.00033 0.00029 2.90564 R40 2.08318 0.00001 0.00005 0.00001 0.00005 2.08324 R41 2.07297 0.00001 0.00002 0.00000 0.00002 2.07299 R42 2.07081 0.00002 -0.00004 0.00004 -0.00000 2.07081 R43 2.07471 -0.00001 0.00006 -0.00004 0.00002 2.07473 R44 2.07311 0.00000 0.00004 -0.00001 0.00003 2.07314 R45 2.06987 0.00005 0.00011 -0.00001 0.00010 2.06998 R46 2.07002 0.00006 0.00005 0.00019 0.00024 2.07026 A1 1.94152 0.00001 0.00005 0.00006 0.00010 1.94162 A2 1.94194 0.00001 0.00008 0.00001 0.00009 1.94203 A3 1.94203 0.00003 0.00009 0.00018 0.00026 1.94229 A4 1.87917 -0.00002 -0.00008 -0.00009 -0.00017 1.87900 A5 1.87916 -0.00002 -0.00007 -0.00004 -0.00010 1.87906 A6 1.87696 -0.00002 -0.00009 -0.00012 -0.00021 1.87675 A7 1.96357 0.00002 0.00008 0.00007 0.00016 1.96372 A8 1.91139 -0.00001 0.00001 -0.00004 -0.00003 1.91136 A9 1.91217 -0.00001 0.00003 -0.00004 -0.00001 1.91216 A10 1.91017 -0.00001 -0.00002 -0.00004 -0.00006 1.91011 A11 1.90888 -0.00000 0.00003 0.00011 0.00014 1.90902 A12 1.85446 -0.00000 -0.00014 -0.00007 -0.00021 1.85425 A13 2.04123 0.00004 0.00009 0.00012 0.00020 2.04144 A14 1.91029 -0.00004 0.00002 -0.00001 0.00001 1.91030 A15 1.91092 0.00002 -0.00001 -0.00007 -0.00008 1.91084 A16 1.88031 0.00003 -0.00007 0.00074 0.00066 1.88097 A17 1.88819 -0.00007 0.00010 -0.00090 -0.00081 1.88739 A18 1.81987 0.00001 -0.00014 0.00013 -0.00001 1.81985 A19 2.22888 0.00006 0.00018 0.00021 0.00039 2.22927 A20 1.98285 -0.00007 -0.00019 -0.00022 -0.00041 1.98243 A21 2.07135 0.00000 0.00001 0.00000 0.00002 2.07137 A22 2.17748 -0.00011 0.00010 -0.00112 -0.00102 2.17646 A23 2.02784 0.00004 0.00006 0.00044 0.00050 2.02834 A24 2.07675 0.00007 -0.00020 0.00058 0.00038 2.07712 A25 2.10720 0.00052 -0.00014 0.00172 0.00158 2.10878 A26 2.08638 -0.00008 -0.00006 -0.00013 -0.00019 2.08619 A27 2.08791 -0.00043 0.00023 -0.00150 -0.00127 2.08663 A28 1.93440 0.00010 0.00161 0.00114 0.00274 1.93714 A29 1.93920 -0.00018 -0.00109 -0.00171 -0.00279 1.93641 A30 1.91943 0.00004 -0.00003 0.00051 0.00048 1.91991 A31 1.96071 0.00006 -0.00080 0.00014 -0.00065 1.96006 A32 1.86299 -0.00001 0.00043 0.00069 0.00111 1.86411 A33 1.84315 -0.00001 -0.00014 -0.00076 -0.00090 1.84225 A34 1.94388 0.00009 0.00052 0.00047 0.00099 1.94486 A35 1.95131 -0.00004 -0.00028 -0.00037 -0.00065 1.95066 A36 1.95056 0.00002 0.00002 0.00017 0.00019 1.95075 A37 1.87160 -0.00003 -0.00000 -0.00020 -0.00020 1.87140 A38 1.86584 -0.00006 -0.00027 -0.00027 -0.00054 1.86530 A39 1.87613 0.00001 -0.00001 0.00018 0.00017 1.87630 A40 1.97236 0.00007 -0.00059 0.00042 -0.00017 1.97219 A41 1.93993 -0.00006 0.00060 -0.00036 0.00024 1.94017 A42 1.88429 0.00000 -0.00050 0.00029 -0.00020 1.88408 A43 1.90721 -0.00003 0.00014 -0.00070 -0.00056 1.90665 A44 1.87225 -0.00000 0.00020 0.00032 0.00052 1.87277 A45 1.88444 0.00002 0.00015 0.00007 0.00022 1.88466 A46 1.92861 0.00003 0.00021 0.00021 0.00042 1.92903 A47 1.93605 0.00000 -0.00010 -0.00003 -0.00013 1.93592 A48 1.96221 0.00005 0.00004 0.00022 0.00026 1.96248 A49 1.87660 -0.00001 -0.00003 0.00001 -0.00002 1.87658 A50 1.87469 -0.00004 -0.00007 -0.00022 -0.00028 1.87441 A51 1.88234 -0.00003 -0.00006 -0.00022 -0.00028 1.88206 A52 1.93785 0.00002 0.00001 0.00010 0.00011 1.93796 A53 1.96194 0.00011 0.00030 0.00088 0.00118 1.96312 A54 1.93107 -0.00004 0.00022 -0.00043 -0.00021 1.93086 A55 1.88142 -0.00007 -0.00022 -0.00043 -0.00065 1.88077 A56 1.87771 0.00002 -0.00003 0.00030 0.00027 1.87798 A57 1.87032 -0.00005 -0.00031 -0.00046 -0.00077 1.86955 A58 1.89839 0.00054 0.00149 0.00395 0.00544 1.90383 A59 2.06340 -0.00034 -0.00161 -0.00246 -0.00408 2.05933 A60 1.88864 -0.00006 0.00010 -0.00075 -0.00065 1.88799 A61 1.93185 -0.00023 -0.00009 -0.00105 -0.00113 1.93072 A62 1.84480 -0.00006 -0.00024 0.00093 0.00069 1.84550 A63 1.82293 0.00015 0.00040 -0.00051 -0.00011 1.82282 A64 1.94805 -0.00007 -0.00031 -0.00077 -0.00108 1.94697 A65 1.93154 -0.00001 0.00005 0.00003 0.00008 1.93162 A66 1.96480 -0.00001 0.00038 -0.00008 0.00030 1.96510 A67 1.87085 0.00003 -0.00020 0.00025 0.00004 1.87089 A68 1.87002 0.00005 0.00017 0.00037 0.00054 1.87056 A69 1.87410 0.00002 -0.00011 0.00026 0.00015 1.87426 A70 1.95318 0.00020 0.00038 0.00134 0.00172 1.95490 A71 2.02217 -0.00017 -0.00047 -0.00058 -0.00105 2.02112 A72 1.83798 -0.00000 0.00013 -0.00034 -0.00021 1.83777 A73 1.91527 -0.00002 0.00023 -0.00003 0.00020 1.91547 A74 1.86654 -0.00007 -0.00008 -0.00036 -0.00044 1.86610 A75 1.85810 0.00007 -0.00021 -0.00013 -0.00035 1.85775 A76 1.93597 -0.00008 0.00006 -0.00077 -0.00071 1.93526 A77 1.94872 0.00002 0.00002 0.00002 0.00004 1.94877 A78 1.94136 0.00012 0.00009 0.00103 0.00112 1.94248 A79 1.88130 0.00000 -0.00013 -0.00020 -0.00033 1.88097 A80 1.87270 -0.00000 -0.00007 0.00017 0.00010 1.87280 A81 1.88062 -0.00006 0.00002 -0.00026 -0.00025 1.88038 A82 1.91881 -0.00002 0.00013 -0.00017 -0.00004 1.91877 A83 1.94812 0.00005 0.00011 0.00049 0.00060 1.94872 A84 1.96058 0.00000 -0.00011 -0.00031 -0.00042 1.96016 A85 1.87412 0.00001 0.00003 0.00021 0.00025 1.87437 A86 1.87346 -0.00001 -0.00006 -0.00011 -0.00018 1.87328 A87 1.88514 -0.00003 -0.00010 -0.00011 -0.00021 1.88493 D1 -3.14032 0.00000 0.00004 0.00003 0.00007 -3.14025 D2 -1.01195 0.00001 0.00007 0.00000 0.00007 -1.01188 D3 1.01559 -0.00000 -0.00007 -0.00013 -0.00020 1.01539 D4 -1.04513 0.00000 0.00003 -0.00004 -0.00002 -1.04514 D5 1.08325 0.00000 0.00006 -0.00008 -0.00001 1.08323 D6 3.11079 -0.00001 -0.00009 -0.00020 -0.00029 3.11050 D7 1.04762 -0.00000 0.00003 -0.00008 -0.00004 1.04757 D8 -3.10720 0.00000 0.00007 -0.00011 -0.00004 -3.10724 D9 -1.07965 -0.00001 -0.00008 -0.00024 -0.00032 -1.07997 D10 -3.12992 -0.00003 0.00003 -0.00152 -0.00149 -3.13141 D11 -0.98633 0.00001 0.00001 -0.00044 -0.00043 -0.98676 D12 0.99848 0.00001 -0.00015 -0.00033 -0.00048 0.99799 D13 1.02420 -0.00003 -0.00002 -0.00149 -0.00151 1.02269 D14 -3.11539 0.00001 -0.00004 -0.00042 -0.00045 -3.11584 D15 -1.13058 0.00001 -0.00020 -0.00030 -0.00050 -1.13109 D16 -1.00079 -0.00003 0.00014 -0.00144 -0.00129 -1.00208 D17 1.14281 0.00002 0.00013 -0.00037 -0.00024 1.14257 D18 3.12761 0.00002 -0.00004 -0.00025 -0.00029 3.12733 D19 -0.03264 -0.00000 0.00019 -0.00120 -0.00101 -0.03365 D20 3.12505 0.00000 0.00032 -0.00093 -0.00062 3.12443 D21 -2.19161 -0.00001 0.00016 -0.00188 -0.00172 -2.19333 D22 0.96608 -0.00000 0.00028 -0.00161 -0.00133 0.96475 D23 2.13373 -0.00000 0.00032 -0.00196 -0.00164 2.13208 D24 -0.99177 0.00000 0.00044 -0.00169 -0.00125 -0.99302 D25 -3.09287 0.00011 0.00091 0.00397 0.00487 -3.08799 D26 -0.00268 0.00005 0.00012 0.00154 0.00166 -0.00102 D27 0.03191 0.00011 0.00077 0.00368 0.00446 0.03637 D28 3.12210 0.00005 -0.00001 0.00125 0.00125 3.12335 D29 -0.31598 0.00000 -0.00209 -0.00252 -0.00460 -0.32058 D30 2.88851 -0.00004 -0.00245 -0.00427 -0.00673 2.88179 D31 2.87835 0.00006 -0.00129 -0.00002 -0.00131 2.87704 D32 -0.20034 0.00002 -0.00166 -0.00178 -0.00343 -0.20378 D33 2.15068 -0.00003 0.00262 0.00006 0.00269 2.15337 D34 -1.93950 -0.00001 0.00198 -0.00016 0.00181 -1.93769 D35 0.09484 -0.00010 0.00114 -0.00180 -0.00067 0.09417 D36 -1.05387 0.00003 0.00298 0.00187 0.00485 -1.04901 D37 1.13914 0.00005 0.00233 0.00164 0.00398 1.14312 D38 -3.10971 -0.00004 0.00149 0.00000 0.00150 -3.10821 D39 1.14271 -0.00002 -0.00175 0.00076 -0.00100 1.14171 D40 -1.07893 0.00008 -0.00168 0.00061 -0.00106 -1.07999 D41 3.13889 0.00016 -0.00122 0.00350 0.00228 3.14117 D42 -1.93669 -0.00010 -0.00210 -0.00109 -0.00320 -1.93989 D43 2.12486 0.00000 -0.00202 -0.00125 -0.00326 2.12160 D44 0.05949 0.00008 -0.00156 0.00165 0.00008 0.05957 D45 -0.90579 -0.00008 0.00060 -0.00369 -0.00310 -0.90889 D46 1.18774 -0.00008 0.00076 -0.00388 -0.00312 1.18462 D47 -2.99148 -0.00008 0.00057 -0.00378 -0.00322 -2.99470 D48 -3.08670 0.00004 0.00139 -0.00243 -0.00104 -3.08774 D49 -0.99317 0.00004 0.00156 -0.00261 -0.00106 -0.99423 D50 1.11079 0.00004 0.00136 -0.00252 -0.00116 1.10964 D51 1.18417 0.00003 0.00172 -0.00201 -0.00029 1.18388 D52 -3.00549 0.00002 0.00188 -0.00219 -0.00030 -3.00579 D53 -0.90153 0.00003 0.00169 -0.00210 -0.00040 -0.90193 D54 -3.05620 -0.00006 -0.00545 -0.00151 -0.00696 -3.06316 D55 1.07524 -0.00003 -0.00565 -0.00062 -0.00627 1.06897 D56 -0.98845 -0.00002 -0.00588 -0.00067 -0.00655 -0.99500 D57 -0.87793 -0.00002 -0.00477 -0.00121 -0.00598 -0.88391 D58 -3.02968 0.00000 -0.00497 -0.00032 -0.00529 -3.03497 D59 1.18982 0.00001 -0.00520 -0.00037 -0.00557 1.18425 D60 1.14638 -0.00001 -0.00475 -0.00076 -0.00551 1.14087 D61 -1.00537 0.00002 -0.00495 0.00013 -0.00482 -1.01019 D62 -3.06905 0.00003 -0.00518 0.00008 -0.00510 -3.07415 D63 -3.08091 0.00002 -0.00133 -0.00086 -0.00220 -3.08311 D64 -1.00134 0.00003 -0.00130 -0.00073 -0.00203 -1.00337 D65 1.10796 0.00002 -0.00142 -0.00088 -0.00230 1.10566 D66 -0.91117 -0.00002 -0.00087 -0.00157 -0.00244 -0.91360 D67 1.16840 -0.00002 -0.00084 -0.00143 -0.00227 1.16613 D68 -3.00548 -0.00002 -0.00096 -0.00159 -0.00254 -3.00803 D69 1.12753 -0.00002 -0.00050 -0.00168 -0.00218 1.12535 D70 -3.07608 -0.00001 -0.00047 -0.00155 -0.00202 -3.07811 D71 -0.96678 -0.00002 -0.00059 -0.00170 -0.00229 -0.96907 D72 -3.10436 0.00002 -0.00397 -0.00026 -0.00424 -3.10860 D73 -0.99515 0.00002 -0.00405 -0.00012 -0.00417 -0.99932 D74 1.09512 0.00001 -0.00409 -0.00042 -0.00450 1.09061 D75 0.99020 -0.00001 -0.00374 -0.00003 -0.00377 0.98642 D76 3.09941 -0.00001 -0.00382 0.00010 -0.00371 3.09569 D77 -1.09351 -0.00002 -0.00385 -0.00019 -0.00404 -1.09756 D78 -1.04077 -0.00000 -0.00414 -0.00007 -0.00421 -1.04498 D79 1.06844 0.00000 -0.00422 0.00007 -0.00415 1.06429 D80 -3.12448 -0.00001 -0.00425 -0.00023 -0.00448 -3.12896 D81 1.07702 0.00013 0.00344 -0.00018 0.00327 1.08028 D82 -3.12412 0.00011 0.00302 -0.00035 0.00267 -3.12144 D83 -1.02677 0.00012 0.00317 -0.00004 0.00313 -1.02364 D84 -2.91157 -0.00008 0.00243 -0.00109 0.00134 -2.91023 D85 -0.82952 -0.00009 0.00201 -0.00127 0.00074 -0.82878 D86 1.26783 -0.00008 0.00216 -0.00096 0.00120 1.26903 D87 -0.94758 -0.00003 0.00273 -0.00168 0.00105 -0.94653 D88 1.13447 -0.00005 0.00231 -0.00186 0.00045 1.13492 D89 -3.05137 -0.00004 0.00247 -0.00155 0.00091 -3.05046 D90 -1.07457 0.00013 0.00197 -0.00105 0.00093 -1.07365 D91 1.13904 0.00012 0.00224 -0.00037 0.00187 1.14091 D92 -3.09628 0.00011 0.00180 -0.00109 0.00071 -3.09557 D93 3.00300 -0.00013 0.00133 -0.00357 -0.00224 3.00076 D94 -1.06657 -0.00013 0.00160 -0.00289 -0.00130 -1.06787 D95 0.98129 -0.00014 0.00116 -0.00361 -0.00246 0.97884 D96 1.02508 -0.00004 0.00143 -0.00391 -0.00248 1.02260 D97 -3.04449 -0.00005 0.00170 -0.00324 -0.00154 -3.04603 D98 -0.99662 -0.00006 0.00126 -0.00396 -0.00270 -0.99932 D99 -3.02243 -0.00003 -0.00051 0.00228 0.00176 -3.02067 D100 -0.92372 -0.00007 -0.00062 0.00151 0.00089 -0.92284 D101 1.17782 -0.00005 -0.00052 0.00190 0.00137 1.17919 D102 0.99051 0.00007 -0.00038 0.00200 0.00161 0.99213 D103 3.08922 0.00003 -0.00049 0.00123 0.00074 3.08995 D104 -1.09243 0.00004 -0.00039 0.00162 0.00123 -1.09120 D105 -1.01817 0.00003 -0.00021 0.00236 0.00216 -1.01602 D106 1.08053 -0.00001 -0.00032 0.00160 0.00128 1.08181 D107 -3.10111 0.00001 -0.00022 0.00198 0.00177 -3.09934 D108 2.99203 -0.00006 0.00118 -0.00173 -0.00056 2.99147 D109 -1.21336 -0.00004 0.00137 -0.00127 0.00011 -1.21325 D110 0.90706 -0.00004 0.00124 -0.00128 -0.00003 0.90703 D111 -1.05866 0.00005 0.00153 -0.00038 0.00115 -1.05751 D112 1.01914 0.00007 0.00172 0.00009 0.00181 1.02095 D113 3.13956 0.00007 0.00159 0.00008 0.00167 3.14123 D114 0.95540 -0.00001 0.00143 -0.00089 0.00054 0.95594 D115 3.03320 0.00002 0.00163 -0.00042 0.00121 3.03440 D116 -1.12957 0.00001 0.00150 -0.00043 0.00107 -1.12850 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.023959 0.001800 NO RMS Displacement 0.006822 0.001200 NO Predicted change in Energy=-8.238903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326451 -0.780385 -0.535312 2 6 0 -0.389068 0.114647 -1.552417 3 6 0 -1.811336 -0.365130 -1.857546 4 6 0 -2.602371 0.435987 -2.857164 5 6 0 -2.222745 1.559502 -3.500701 6 5 0 -3.128009 2.373264 -4.475404 7 6 0 -4.434749 1.711440 -5.129331 8 6 0 -5.697913 2.543981 -4.806925 9 1 0 -5.789346 2.732882 -3.730759 10 1 0 -5.680643 3.519669 -5.307590 11 1 0 -6.614014 2.029795 -5.118564 12 6 0 -4.242773 1.495647 -6.664909 13 6 0 -5.508030 0.964755 -7.359965 14 1 0 -5.311399 0.772005 -8.421873 15 1 0 -5.836600 0.019332 -6.907611 16 1 0 -6.342456 1.670609 -7.304604 17 6 0 -3.069542 0.541411 -6.949444 18 1 0 -2.915429 0.417690 -8.028219 19 1 0 -2.127515 0.894725 -6.515612 20 1 0 -3.267630 -0.452117 -6.526298 21 1 0 -4.005215 2.470940 -7.117579 22 1 0 -4.599274 0.707118 -4.708267 23 6 0 -2.700872 3.864380 -4.894080 24 6 0 -1.386530 3.803506 -5.716364 25 1 0 -1.517547 3.233685 -6.643230 26 1 0 -1.058910 4.813514 -5.999519 27 1 0 -0.564705 3.335925 -5.162484 28 6 0 -2.595119 4.941761 -3.765518 29 6 0 -3.940669 5.170166 -3.059610 30 1 0 -3.876658 6.011620 -2.358735 31 1 0 -4.740466 5.391156 -3.775376 32 1 0 -4.243139 4.286625 -2.482329 33 6 0 -1.492501 4.709163 -2.719413 34 1 0 -1.402166 5.588227 -2.069319 35 1 0 -1.718051 3.849845 -2.078660 36 1 0 -0.512269 4.540860 -3.178770 37 1 0 -2.340872 5.881243 -4.283223 38 1 0 -3.464722 4.260303 -5.580867 39 1 0 -1.224248 1.933436 -3.269353 40 1 0 -3.600331 0.036280 -3.045484 41 1 0 -1.778634 -1.408584 -2.212731 42 1 0 -2.391535 -0.414809 -0.921171 43 1 0 -0.424187 1.144591 -1.173805 44 1 0 0.191309 0.149483 -2.483733 45 1 0 1.340179 -0.418041 -0.331477 46 1 0 -0.214453 -0.810005 0.418640 47 1 0 0.408729 -1.811502 -0.900661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532172 0.000000 3 C 2.547719 1.531710 0.000000 4 C 3.930465 2.589273 1.505577 0.000000 5 C 4.557083 3.040689 2.563869 1.349274 0.000000 6 B 6.115809 4.598586 4.010687 2.578379 1.559409 7 C 7.069882 5.631305 4.679639 3.185456 2.751087 8 C 8.098830 6.684110 5.680427 4.222273 3.840861 9 H 7.743184 6.384617 5.378770 4.024389 3.761701 10 H 8.794901 7.327773 6.478117 4.998944 4.366252 11 H 8.779144 7.425305 6.279779 4.873134 4.703393 12 C 7.976847 6.549487 5.699571 4.279336 3.754571 13 C 9.146725 7.788073 6.760974 5.384949 5.103013 14 H 9.818000 8.476491 7.525551 6.198204 5.863264 15 H 8.901064 7.639554 6.469445 5.199996 5.199914 16 H 9.813512 8.423272 7.371955 5.940728 5.608390 17 C 7.377059 6.041106 5.322812 4.120208 3.694238 18 H 8.251595 6.957754 6.317360 5.180555 4.720377 19 H 6.677719 5.316392 4.835782 3.717549 3.088799 20 H 6.994076 5.774672 4.891381 3.833255 3.780560 21 H 8.524124 7.042703 6.365874 4.925459 4.133972 22 H 6.624877 5.294927 4.129035 2.736370 2.798690 23 C 7.052474 5.529163 5.282099 3.989061 2.735429 24 C 7.126687 5.651643 5.696356 4.581864 3.262510 25 H 7.537888 6.076038 5.995045 4.830968 3.629832 26 H 7.941567 6.504211 6.673863 5.605302 4.264645 27 H 6.256908 4.841494 5.116104 4.228028 2.943858 28 C 7.191158 5.750261 5.693660 4.596428 3.412985 29 C 7.745286 6.359542 6.051324 4.923868 4.022775 30 H 8.192822 6.898385 6.721584 5.741073 4.884759 31 H 8.617399 7.191505 6.737410 5.474327 4.593031 32 H 7.095535 5.755345 5.286099 4.202384 3.543484 33 C 6.181749 4.867137 5.156833 4.417105 3.326264 34 H 6.774992 5.590495 5.971158 5.348529 4.353485 35 H 5.291592 3.999354 4.221802 3.611442 2.742734 36 H 6.000581 4.717157 5.244231 4.617569 3.452227 37 H 8.095600 6.672366 6.721718 5.634966 4.393602 38 H 8.077076 6.547864 6.163720 4.773636 3.628212 39 H 4.152646 2.636928 2.760667 2.076409 1.091029 40 H 4.731546 3.542259 2.184681 1.091400 2.103609 41 H 2.764010 2.164981 1.102734 2.120443 3.265828 42 H 2.769473 2.165333 1.102677 2.125176 3.252748 43 H 2.162560 1.097891 2.161236 2.842587 2.970085 44 H 2.163161 1.097908 2.160446 2.833052 2.974900 45 H 1.095667 2.182830 3.501961 4.759428 5.162275 46 H 1.097032 2.184156 2.815843 4.240936 5.000903 47 H 1.097020 2.184334 2.817146 4.236252 5.004851 6 7 8 9 10 6 B 0.000000 7 C 1.604119 0.000000 8 C 2.596817 1.546820 0.000000 9 H 2.786851 2.198700 1.096439 0.000000 10 H 2.919369 2.203116 1.096782 1.765572 0.000000 11 H 3.561440 2.202422 1.095786 1.760798 1.768230 12 C 2.608993 1.562504 2.582351 3.540038 2.829567 13 C 3.996135 2.585576 3.007993 4.046795 3.281711 14 H 4.786005 3.534387 4.044396 5.106860 4.169503 15 H 4.335100 2.826782 3.287242 4.178274 3.851849 16 H 4.339443 2.893584 2.723346 3.769180 2.800908 17 C 3.078957 2.558431 3.938147 4.749717 4.287604 18 H 4.061029 3.519329 4.758158 5.664599 4.966941 19 H 2.710998 2.812850 4.288053 4.954113 4.579778 20 H 3.494058 2.827484 4.223639 4.931360 4.804474 21 H 2.785700 2.171283 2.865255 3.836964 2.680103 22 H 2.234924 1.101375 2.142616 2.544703 3.072293 23 C 1.606600 2.774314 3.276172 3.488879 3.028011 24 C 2.572611 3.743392 4.582741 4.947086 4.322854 25 H 2.834322 3.622041 4.617702 5.194378 4.381448 26 H 3.543856 4.666516 5.300322 5.643875 4.849043 27 H 2.822999 4.197295 5.206095 5.450722 5.121292 28 C 2.717552 3.959696 4.057242 3.883741 3.731057 29 C 3.238449 4.060867 3.610799 3.131837 3.287106 30 H 4.275325 5.145796 4.618997 4.036205 4.261447 31 H 3.492525 3.932806 3.176036 2.858070 2.595010 32 H 2.979398 3.697960 3.249142 2.522588 3.261401 33 C 3.348853 4.842610 5.170224 4.836464 5.064987 34 H 4.370785 5.795662 5.934254 5.491878 5.750712 35 H 3.148437 4.610836 4.998801 4.533484 5.122220 36 H 3.636184 5.214993 5.790451 5.605446 5.682147 37 H 3.600339 4.742096 4.762490 4.702060 4.216685 38 H 2.212768 2.764333 2.920941 3.340628 2.352345 39 H 2.296152 3.717004 4.769756 4.657481 5.150728 40 H 2.780153 2.800863 3.713635 3.540205 4.645300 41 H 4.608999 5.029518 6.141120 5.961708 7.006533 42 H 4.576933 5.138508 5.897937 5.417275 6.748260 43 H 4.440815 5.661458 6.555154 6.151879 7.096443 44 H 4.464283 5.553315 6.768588 6.633043 7.335676 45 H 6.702851 7.804094 8.850873 8.503738 9.463572 46 H 6.524850 7.412730 8.283966 7.800576 9.023027 47 H 6.542138 7.331579 8.456962 8.190056 9.215360 11 12 13 14 15 11 H 0.000000 12 C 2.880847 0.000000 13 C 2.716872 1.538124 0.000000 14 H 3.767054 2.180033 1.097025 0.000000 15 H 2.801253 2.186022 1.098366 1.770690 0.000000 16 H 2.231934 2.201929 1.094332 1.766029 1.772063 17 C 4.258015 1.538830 2.508779 2.692052 2.816190 18 H 4.974386 2.186882 2.732659 2.453809 3.153997 19 H 4.834129 2.204022 3.485071 3.712952 3.831095 20 H 4.397715 2.182636 2.778834 3.044449 2.639559 21 H 3.316098 1.101155 2.141447 2.508721 3.067318 22 H 2.444789 2.139466 2.814910 3.781825 2.615557 23 C 4.327675 3.335295 4.729540 5.368702 5.354576 24 C 5.552478 3.792635 5.267514 5.649282 5.961725 25 H 5.454167 3.232353 4.646042 4.859707 5.390378 26 H 6.275695 4.646285 6.038081 6.347067 6.828991 27 H 6.188864 4.378594 5.906592 6.303047 6.468240 28 C 5.144103 4.795512 6.100957 6.815181 6.679090 29 C 4.609555 5.156698 6.215719 7.069412 6.703190 30 H 5.564594 6.250695 7.290029 8.140866 7.774391 31 H 4.075915 4.875663 5.747300 6.576660 6.314182 32 H 4.202864 5.028273 6.035404 6.983689 6.350750 33 C 6.258181 5.784256 7.188866 7.912222 7.642428 34 H 7.008829 6.777736 8.137908 8.878797 8.607314 35 H 6.043513 5.740222 7.111953 7.913381 7.413099 36 H 6.877467 5.945010 7.431591 8.045250 7.918142 37 H 5.813019 5.340703 6.608259 7.215038 7.312286 38 H 3.886764 3.069827 4.266256 4.863102 5.037052 39 H 5.698987 4.564313 6.001853 6.678487 6.178552 40 H 4.165819 3.955087 4.807924 5.689868 4.462870 41 H 6.606604 5.859046 6.784921 7.469193 6.367725 42 H 6.436111 6.329885 7.285177 8.136010 6.920579 43 H 7.393150 6.697541 8.009143 8.749752 7.964731 44 H 7.535936 6.241432 7.544851 8.119658 7.478190 45 H 9.600900 8.657015 9.910082 10.541072 9.743869 46 H 8.926336 8.468769 9.574885 10.326485 9.272016 47 H 9.047939 8.111736 9.189029 9.796071 8.856610 16 17 18 19 20 16 H 0.000000 17 C 3.480402 0.000000 18 H 3.719939 1.096729 0.000000 19 H 4.357779 1.095653 1.770975 0.000000 20 H 3.816580 1.097902 1.770981 1.764642 0.000000 21 H 2.477540 2.151008 2.496545 2.524396 3.072118 22 H 3.272302 2.718531 3.733790 3.067782 2.534234 23 C 4.887166 3.924610 4.663533 3.431757 4.649462 24 C 5.624319 3.872245 4.375610 3.106262 4.722802 25 H 5.114721 3.122626 3.435418 2.420554 4.081862 26 H 6.284660 4.816208 5.185128 4.094529 5.734353 27 H 6.383131 4.156530 4.717460 3.198872 4.849232 28 C 6.104760 5.452113 6.224182 4.915299 6.096564 29 C 6.002954 6.108604 6.951563 5.788857 6.639351 30 H 7.027529 7.186740 8.022411 6.820685 7.714882 31 H 5.372550 6.032140 6.793585 5.878290 6.624248 32 H 5.874096 5.946349 6.891180 5.678751 6.305631 33 C 7.333407 6.144134 6.973155 5.418884 6.654493 34 H 8.195267 7.215685 8.033237 6.505736 7.735010 35 H 7.310587 6.041258 6.972134 5.346675 6.378837 36 H 7.697528 6.062443 6.803886 5.199792 6.612698 37 H 6.547584 6.012778 6.648724 5.467581 6.782457 38 H 4.237823 3.982378 4.588784 3.740185 4.810363 39 H 6.522912 4.345792 5.272986 3.526047 4.524817 40 H 5.322629 3.972127 5.044027 3.866251 3.530622 41 H 7.499138 5.282553 6.200603 4.893029 4.662488 42 H 7.791467 6.141182 7.174792 5.751726 5.673305 43 H 8.537523 6.381201 7.329233 5.612366 6.267681 44 H 8.261036 5.543404 6.361216 4.710454 5.354299 45 H 10.583470 8.010222 8.834505 7.210532 7.720678 46 H 10.166335 8.016640 8.952761 7.392548 7.594876 47 H 9.935496 7.363582 8.174436 6.729329 6.856481 21 22 23 24 25 21 H 0.000000 22 H 3.044464 0.000000 23 C 2.930348 3.688734 0.000000 24 C 3.255250 4.574452 1.551565 0.000000 25 H 2.644859 4.429973 2.203988 1.095876 0.000000 26 H 3.926630 5.573508 2.195197 1.098920 1.766514 27 H 4.050642 4.836805 2.216871 1.095815 1.763794 28 C 4.396549 4.778871 1.563836 2.561661 3.515666 29 C 4.874126 4.803189 2.570497 3.930614 4.739601 30 H 5.932921 5.846385 3.524356 4.727597 5.624876 31 H 4.498731 4.778120 2.782532 4.187714 4.823533 32 H 4.983860 4.230189 2.893686 4.341958 5.084352 33 C 5.537801 5.442788 2.627355 3.132596 4.192136 34 H 6.479064 6.403965 3.554934 4.060345 5.145662 35 H 5.702912 5.009292 2.982069 3.653073 4.610332 36 H 5.656807 5.808662 2.861800 2.783416 3.836896 37 H 4.736432 5.661503 2.137869 2.698453 3.641025 38 H 2.419802 3.830635 1.100862 2.132113 2.444187 39 H 4.778236 3.868479 2.923816 3.084049 3.627633 40 H 4.761666 2.052501 4.345191 5.121182 5.244536 41 H 6.638216 4.319711 5.987011 6.292462 6.422472 42 H 7.023317 4.524923 5.847320 6.465145 6.842319 43 H 7.064801 5.487728 5.140135 5.350773 5.956036 44 H 6.668771 5.311233 5.289134 5.127510 5.452880 45 H 9.108822 7.463201 7.448931 7.365691 7.831981 46 H 9.051468 6.914730 7.500476 7.765083 8.241328 47 H 8.744843 6.776534 7.604778 7.611982 7.882991 26 27 28 29 30 26 H 0.000000 27 H 1.768653 0.000000 28 C 2.714249 2.941565 0.000000 29 C 4.132167 4.379915 1.536548 0.000000 30 H 4.757150 5.097979 2.183113 1.096981 0.000000 31 H 4.339854 4.856441 2.191932 1.095825 1.771443 32 H 4.773631 4.649509 2.189006 1.097900 1.767821 33 C 3.310285 2.952149 1.537597 2.514316 2.740563 34 H 4.020507 3.916871 2.172129 2.756710 2.527080 35 H 4.090998 3.332311 2.192491 2.765057 3.067784 36 H 2.886136 2.321581 2.200741 3.487715 3.762274 37 H 2.393563 3.225913 1.102401 2.135934 2.465622 38 H 2.503845 3.072396 2.125108 2.722336 3.690384 39 H 3.971900 2.446613 3.342975 4.230763 4.949353 40 H 6.164990 4.958263 5.058917 5.145174 6.021019 41 H 7.319308 5.717083 6.588222 6.976500 7.712487 42 H 7.409512 5.949290 6.068327 6.177757 6.750642 43 H 6.095193 4.553159 5.084134 5.668082 6.083715 44 H 5.973021 4.230919 5.689734 6.527797 7.136430 45 H 8.077840 6.407767 7.483761 8.158316 8.524418 46 H 8.574954 6.961348 7.500503 7.857821 8.225577 47 H 8.487824 6.753275 7.926983 8.504235 9.038350 31 32 33 34 35 31 H 0.000000 32 H 1.771804 0.000000 33 C 3.482735 2.792984 0.000000 34 H 3.754159 3.152122 1.097058 0.000000 35 H 3.793346 2.594185 1.095384 1.766874 0.000000 36 H 4.353917 3.803822 1.095532 1.766289 1.772472 37 H 2.501229 3.066699 2.130494 2.422477 3.061794 38 H 2.483173 3.194927 3.504147 4.283513 3.935071 39 H 4.957386 3.907763 2.842368 3.850874 2.309592 40 H 5.523345 4.335410 5.136643 6.050532 4.361307 41 H 7.579628 6.211431 6.145359 7.008399 5.260487 42 H 6.882818 5.288585 5.504274 6.191408 4.469970 43 H 6.590276 5.115565 4.029438 4.637272 3.132291 44 H 7.312036 6.064674 4.866358 5.682502 4.183589 45 H 9.087433 7.611405 6.325705 6.827577 5.533559 46 H 8.748082 7.114883 6.476264 6.966920 5.496500 47 H 9.308946 7.831265 7.031473 7.707211 6.161309 36 37 38 39 40 36 H 0.000000 37 H 2.521950 0.000000 38 H 3.816511 2.361009 0.000000 39 H 2.704400 4.226105 3.972044 0.000000 40 H 5.463070 6.105885 4.928380 3.048785 0.000000 41 H 6.158961 7.598989 6.806138 3.548647 2.469755 42 H 5.760821 7.137663 6.687389 3.520053 2.485433 43 H 3.944907 5.981474 6.194732 2.377750 3.849601 44 H 4.501365 6.519446 6.313291 2.409043 3.834699 45 H 6.010769 8.297434 8.516459 4.553772 5.655164 46 H 6.454596 8.449968 8.500962 4.706107 4.917369 47 H 6.811059 8.841966 8.589224 4.722486 4.907864 41 42 43 44 45 41 H 0.000000 42 H 1.741081 0.000000 43 H 3.071253 2.523095 0.000000 44 H 2.526202 3.071012 1.756413 0.000000 45 H 3.774558 3.778020 2.502863 2.504834 0.000000 46 H 3.119147 2.586689 2.529884 3.083672 1.770083 47 H 2.582330 3.129321 3.083317 2.529595 1.770113 46 47 46 H 0.000000 47 H 1.769720 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.429871 -1.060289 -0.082904 2 6 0 3.958304 -0.649710 -0.198951 3 6 0 3.053246 -1.435371 0.754854 4 6 0 1.581517 -1.120558 0.714021 5 6 0 0.955777 -0.195476 -0.043088 6 5 0 -0.570247 0.119130 0.020391 7 6 0 -1.597579 -0.922569 0.678153 8 6 0 -2.400937 -0.260941 1.822495 9 1 0 -1.738207 0.224764 2.548482 10 1 0 -3.088226 0.506425 1.446049 11 1 0 -2.997323 -0.994108 2.377054 12 6 0 -2.524961 -1.554663 -0.408971 13 6 0 -3.602254 -2.478826 0.183640 14 1 0 -4.190619 -2.945821 -0.615863 15 1 0 -3.145923 -3.285695 0.772819 16 1 0 -4.300788 -1.943013 0.833653 17 6 0 -1.706042 -2.334447 -1.452669 18 1 0 -2.355618 -2.749057 -2.233031 19 1 0 -0.950388 -1.710930 -1.943250 20 1 0 -1.176718 -3.172881 -0.981255 21 1 0 -3.045977 -0.735464 -0.928584 22 1 0 -1.046073 -1.766005 1.122545 23 6 0 -1.130088 1.464910 -0.655344 24 6 0 -0.923435 1.385317 -2.191024 25 1 0 -1.479920 0.549155 -2.629318 26 1 0 -1.279505 2.303574 -2.678512 27 1 0 0.128684 1.254375 -2.467989 28 6 0 -0.615790 2.833605 -0.100587 29 6 0 -0.982911 3.029944 1.378485 30 1 0 -0.723484 4.041348 1.714830 31 1 0 -2.055143 2.884585 1.551754 32 1 0 -0.441441 2.323226 2.020936 33 6 0 0.880862 3.119473 -0.306780 34 1 0 1.106214 4.155369 -0.024520 35 1 0 1.505995 2.467777 0.313191 36 1 0 1.188845 2.991186 -1.350274 37 1 0 -1.161856 3.602482 -0.671489 38 1 0 -2.219700 1.498532 -0.502005 39 1 0 1.590920 0.396064 -0.704163 40 1 0 0.986772 -1.723220 1.402667 41 1 0 3.171714 -2.515552 0.567246 42 1 0 3.404789 -1.299319 1.791099 43 1 0 3.860037 0.424440 0.005766 44 1 0 3.615621 -0.798131 -1.231395 45 1 0 6.058067 -0.485300 -0.772282 46 1 0 5.810737 -0.893393 0.932265 47 1 0 5.566277 -2.123465 -0.316364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5026527 0.3116577 0.2360583 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1152.9873256821 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.90D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000385 -0.000279 0.000634 Ang= -0.09 deg. ExpMin= 1.27D-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) = -615.125197357 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0103 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 0.000001528 0.000003739 -0.000001490 2 6 0.000008673 0.000009355 0.000007274 3 6 0.000010539 -0.000032067 -0.000005472 4 6 -0.000078344 -0.000024538 0.000006291 5 6 0.000181262 0.000129027 0.000024725 6 5 -0.000031977 -0.000228976 0.000094708 7 6 -0.000148693 0.000063819 0.000050967 8 6 0.000042204 -0.000015813 -0.000013552 9 1 0.000025497 -0.000008498 -0.000010558 10 1 -0.000034195 -0.000038377 0.000031394 11 1 0.000005454 0.000009613 -0.000010648 12 6 0.000004465 0.000064444 -0.000033970 13 6 0.000019275 0.000010291 -0.000009102 14 1 0.000009786 0.000007570 0.000009210 15 1 -0.000000035 0.000005941 0.000000321 16 1 -0.000009375 -0.000004951 -0.000012980 17 6 0.000017635 -0.000032881 0.000007748 18 1 0.000007184 0.000007059 0.000006208 19 1 -0.000000966 0.000028733 0.000005359 20 1 -0.000013194 -0.000003677 -0.000006388 21 1 -0.000001600 -0.000042422 -0.000017909 22 1 -0.000014499 0.000014707 -0.000013232 23 6 0.000147149 -0.000143913 -0.000314771 24 6 -0.000059366 0.000126932 0.000025843 25 1 0.000043145 -0.000028412 -0.000015949 26 1 -0.000009939 -0.000014183 0.000014318 27 1 -0.000046366 -0.000001564 -0.000020009 28 6 -0.000064080 0.000131565 0.000139530 29 6 0.000075198 -0.000017586 0.000015339 30 1 0.000014303 0.000004073 0.000004810 31 1 -0.000025432 0.000002485 -0.000008492 32 1 -0.000006089 0.000027524 -0.000010018 33 6 0.000019413 -0.000016528 0.000041618 34 1 -0.000005748 -0.000000526 -0.000001937 35 1 -0.000004645 0.000032531 -0.000018950 36 1 -0.000000286 0.000012128 0.000032103 37 1 -0.000009875 -0.000019025 -0.000014579 38 1 -0.000019123 0.000019698 0.000044106 39 1 -0.000061687 -0.000071428 -0.000013860 40 1 0.000035319 0.000012688 -0.000022467 41 1 0.000003645 0.000016652 0.000011480 42 1 -0.000018123 0.000012258 0.000002207 43 1 0.000003589 -0.000006643 0.000005016 44 1 -0.000009699 -0.000001932 -0.000002460 45 1 -0.000001129 -0.000001994 -0.000000389 46 1 -0.000000524 0.000000468 -0.000001658 47 1 -0.000000275 0.000002634 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314771 RMS 0.000053625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235096 RMS 0.000034095 Search for a local minimum. Step number 23 out of a maximum of 259 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 17 19 20 21 22 23 DE= -9.38D-06 DEPred=-8.24D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 1.3721D+00 9.2842D-02 Trust test= 1.14D+00 RLast= 3.09D-02 DXMaxT set to 8.16D-01 ITU= 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 -1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00183 0.00226 0.00226 0.00237 0.00238 Eigenvalues --- 0.00238 0.00249 0.00258 0.00267 0.00307 Eigenvalues --- 0.00361 0.00445 0.00658 0.01400 0.01562 Eigenvalues --- 0.01856 0.02071 0.03121 0.03138 0.03401 Eigenvalues --- 0.03429 0.03484 0.03706 0.04136 0.04582 Eigenvalues --- 0.04678 0.04728 0.04905 0.05004 0.05024 Eigenvalues --- 0.05060 0.05192 0.05211 0.05233 0.05283 Eigenvalues --- 0.05304 0.05333 0.05356 0.05383 0.05387 Eigenvalues --- 0.05392 0.05451 0.05457 0.05475 0.05495 Eigenvalues --- 0.05512 0.05636 0.06057 0.08263 0.10005 Eigenvalues --- 0.10728 0.12176 0.13262 0.14860 0.15215 Eigenvalues --- 0.15472 0.15745 0.15922 0.15968 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16006 0.16010 0.16013 0.16019 0.16022 Eigenvalues --- 0.16028 0.16072 0.16103 0.16125 0.16219 Eigenvalues --- 0.16648 0.16735 0.17242 0.17995 0.18800 Eigenvalues --- 0.19922 0.20797 0.21378 0.21843 0.21913 Eigenvalues --- 0.22444 0.22791 0.25741 0.26007 0.27101 Eigenvalues --- 0.27865 0.28026 0.28351 0.28489 0.28523 Eigenvalues --- 0.28540 0.28557 0.28666 0.30162 0.30957 Eigenvalues --- 0.31589 0.32998 0.33554 0.34473 0.34694 Eigenvalues --- 0.34721 0.34792 0.34803 0.34810 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.34820 0.34825 0.34830 0.34841 Eigenvalues --- 0.34877 0.34954 0.34979 0.35071 0.35150 Eigenvalues --- 0.35371 0.35585 0.38418 0.39936 0.64604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 RFO step: Lambda=-2.17286767D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11739 -0.06956 -0.12305 0.04425 0.03097 Iteration 1 RMS(Cart)= 0.00337383 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89539 -0.00001 -0.00004 -0.00001 -0.00005 2.89534 R2 2.07051 -0.00000 0.00001 -0.00001 0.00000 2.07051 R3 2.07309 -0.00000 0.00002 -0.00001 0.00001 2.07310 R4 2.07307 -0.00000 0.00002 -0.00001 0.00000 2.07307 R5 2.89451 0.00001 -0.00001 0.00001 -0.00001 2.89451 R6 2.07471 -0.00000 0.00002 -0.00002 -0.00001 2.07471 R7 2.07475 -0.00000 0.00003 -0.00002 0.00001 2.07476 R8 2.84513 0.00001 -0.00004 0.00001 -0.00003 2.84510 R9 2.08387 -0.00002 0.00002 -0.00007 -0.00005 2.08381 R10 2.08376 0.00001 0.00002 0.00003 0.00005 2.08381 R11 2.54976 0.00002 0.00007 -0.00002 0.00005 2.54981 R12 2.06245 -0.00003 -0.00001 -0.00005 -0.00007 2.06238 R13 2.94686 0.00002 -0.00006 -0.00005 -0.00011 2.94675 R14 2.06175 -0.00008 0.00000 -0.00016 -0.00016 2.06159 R15 3.03135 0.00006 -0.00007 0.00022 0.00015 3.03150 R16 3.03603 0.00015 0.00035 0.00027 0.00062 3.03666 R17 2.92307 -0.00006 -0.00000 -0.00025 -0.00025 2.92282 R18 2.95271 0.00004 -0.00010 0.00017 0.00007 2.95277 R19 2.08130 -0.00002 0.00003 -0.00004 -0.00001 2.08129 R20 2.07197 -0.00001 0.00000 -0.00003 -0.00002 2.07194 R21 2.07262 -0.00005 0.00003 -0.00013 -0.00010 2.07252 R22 2.07073 -0.00001 0.00003 -0.00003 -0.00000 2.07073 R23 2.90663 -0.00002 -0.00001 -0.00007 -0.00008 2.90655 R24 2.90797 0.00000 0.00007 -0.00002 0.00005 2.90801 R25 2.08088 -0.00003 -0.00002 -0.00008 -0.00010 2.08078 R26 2.07308 -0.00001 0.00000 -0.00002 -0.00002 2.07306 R27 2.07561 -0.00000 0.00000 -0.00001 -0.00000 2.07561 R28 2.06799 0.00000 0.00005 -0.00001 0.00004 2.06803 R29 2.07252 -0.00001 0.00000 -0.00002 -0.00002 2.07250 R30 2.07048 0.00001 0.00009 -0.00000 0.00008 2.07057 R31 2.07473 0.00000 0.00002 0.00000 0.00003 2.07476 R32 2.93203 -0.00007 -0.00015 -0.00033 -0.00049 2.93155 R33 2.95522 0.00024 0.00046 0.00053 0.00099 2.95621 R34 2.08033 -0.00001 0.00002 -0.00002 0.00000 2.08033 R35 2.07091 0.00002 -0.00000 0.00007 0.00007 2.07097 R36 2.07666 -0.00002 -0.00001 -0.00006 -0.00007 2.07658 R37 2.07079 -0.00004 0.00000 -0.00007 -0.00007 2.07072 R38 2.90366 -0.00005 -0.00006 -0.00016 -0.00022 2.90344 R39 2.90564 0.00004 0.00005 0.00007 0.00012 2.90576 R40 2.08324 -0.00001 0.00002 -0.00004 -0.00002 2.08321 R41 2.07299 0.00001 0.00001 0.00002 0.00002 2.07302 R42 2.07081 0.00002 0.00001 0.00005 0.00006 2.07087 R43 2.07473 -0.00003 -0.00002 -0.00005 -0.00007 2.07466 R44 2.07314 -0.00000 0.00001 0.00000 0.00001 2.07314 R45 2.06998 -0.00004 0.00002 -0.00008 -0.00006 2.06991 R46 2.07026 -0.00001 0.00006 -0.00007 -0.00000 2.07025 A1 1.94162 0.00000 0.00002 -0.00000 0.00002 1.94164 A2 1.94203 -0.00000 0.00002 -0.00001 0.00001 1.94204 A3 1.94229 -0.00000 0.00006 -0.00002 0.00004 1.94233 A4 1.87900 0.00000 -0.00004 0.00003 -0.00002 1.87898 A5 1.87906 -0.00000 -0.00002 -0.00000 -0.00003 1.87903 A6 1.87675 0.00000 -0.00005 0.00002 -0.00003 1.87672 A7 1.96372 0.00001 0.00004 -0.00000 0.00004 1.96376 A8 1.91136 -0.00001 -0.00001 0.00000 -0.00001 1.91135 A9 1.91216 0.00000 0.00001 0.00002 0.00003 1.91219 A10 1.91011 0.00000 -0.00000 0.00005 0.00005 1.91016 A11 1.90902 -0.00001 0.00001 -0.00010 -0.00009 1.90893 A12 1.85425 0.00000 -0.00005 0.00003 -0.00002 1.85423 A13 2.04144 -0.00000 0.00006 -0.00008 -0.00003 2.04141 A14 1.91030 -0.00000 0.00001 0.00001 0.00002 1.91032 A15 1.91084 0.00001 -0.00003 0.00009 0.00006 1.91090 A16 1.88097 0.00001 0.00017 0.00002 0.00020 1.88117 A17 1.88739 -0.00001 -0.00022 -0.00005 -0.00027 1.88712 A18 1.81985 0.00000 -0.00000 0.00002 0.00002 1.81987 A19 2.22927 0.00001 0.00010 -0.00002 0.00008 2.22935 A20 1.98243 0.00001 -0.00012 0.00015 0.00003 1.98246 A21 2.07137 -0.00002 0.00002 -0.00013 -0.00011 2.07126 A22 2.17646 -0.00011 -0.00028 -0.00042 -0.00069 2.17577 A23 2.02834 0.00002 0.00011 0.00005 0.00016 2.02850 A24 2.07712 0.00009 0.00015 0.00036 0.00051 2.07763 A25 2.10878 0.00012 0.00028 0.00041 0.00069 2.10947 A26 2.08619 0.00004 0.00002 -0.00010 -0.00008 2.08611 A27 2.08663 -0.00016 -0.00025 -0.00032 -0.00057 2.08607 A28 1.93714 0.00004 -0.00039 0.00074 0.00035 1.93749 A29 1.93641 -0.00011 0.00035 -0.00092 -0.00057 1.93584 A30 1.91991 0.00003 -0.00000 0.00014 0.00015 1.92006 A31 1.96006 0.00007 0.00020 0.00014 0.00034 1.96039 A32 1.86411 -0.00005 0.00000 -0.00014 -0.00014 1.86397 A33 1.84225 0.00002 -0.00018 0.00005 -0.00014 1.84212 A34 1.94486 -0.00004 0.00014 -0.00026 -0.00013 1.94474 A35 1.95066 0.00005 -0.00004 0.00032 0.00028 1.95094 A36 1.95075 -0.00000 -0.00000 -0.00002 -0.00002 1.95073 A37 1.87140 -0.00001 -0.00002 -0.00002 -0.00004 1.87135 A38 1.86530 0.00002 -0.00012 0.00015 0.00003 1.86533 A39 1.87630 -0.00003 0.00004 -0.00017 -0.00013 1.87617 A40 1.97219 0.00005 0.00009 0.00018 0.00027 1.97246 A41 1.94017 -0.00006 -0.00018 -0.00024 -0.00042 1.93975 A42 1.88408 0.00002 0.00018 0.00014 0.00032 1.88440 A43 1.90665 0.00001 -0.00013 0.00011 -0.00002 1.90662 A44 1.87277 -0.00002 0.00002 -0.00010 -0.00007 1.87270 A45 1.88466 0.00000 0.00002 -0.00009 -0.00008 1.88458 A46 1.92903 -0.00002 0.00007 -0.00019 -0.00012 1.92891 A47 1.93592 -0.00000 0.00003 -0.00000 0.00003 1.93594 A48 1.96248 0.00003 0.00005 0.00012 0.00017 1.96265 A49 1.87658 0.00001 -0.00002 0.00004 0.00002 1.87660 A50 1.87441 -0.00000 -0.00006 0.00000 -0.00006 1.87435 A51 1.88206 -0.00001 -0.00008 0.00003 -0.00005 1.88201 A52 1.93796 0.00001 0.00015 -0.00004 0.00011 1.93806 A53 1.96312 -0.00004 0.00024 -0.00035 -0.00011 1.96301 A54 1.93086 -0.00000 -0.00015 0.00014 -0.00001 1.93085 A55 1.88077 0.00001 -0.00012 0.00002 -0.00010 1.88067 A56 1.87798 0.00000 0.00003 0.00002 0.00006 1.87803 A57 1.86955 0.00002 -0.00017 0.00023 0.00006 1.86961 A58 1.90383 0.00009 0.00083 0.00063 0.00145 1.90528 A59 2.05933 0.00000 -0.00009 -0.00047 -0.00056 2.05877 A60 1.88799 -0.00002 -0.00019 0.00004 -0.00015 1.88784 A61 1.93072 -0.00007 -0.00049 -0.00008 -0.00057 1.93015 A62 1.84550 0.00001 0.00014 0.00018 0.00032 1.84582 A63 1.82282 -0.00001 -0.00023 -0.00027 -0.00050 1.82232 A64 1.94697 0.00006 -0.00013 0.00043 0.00031 1.94728 A65 1.93162 -0.00001 -0.00004 0.00003 -0.00001 1.93161 A66 1.96510 -0.00003 0.00000 -0.00030 -0.00030 1.96481 A67 1.87089 -0.00001 0.00000 0.00014 0.00014 1.87104 A68 1.87056 -0.00003 0.00011 -0.00035 -0.00024 1.87032 A69 1.87426 0.00002 0.00006 0.00003 0.00010 1.87435 A70 1.95490 0.00004 0.00055 0.00015 0.00069 1.95560 A71 2.02112 0.00006 -0.00002 0.00017 0.00015 2.02127 A72 1.83777 -0.00004 -0.00013 -0.00026 -0.00039 1.83737 A73 1.91547 -0.00008 -0.00007 -0.00015 -0.00023 1.91525 A74 1.86610 0.00001 -0.00021 -0.00004 -0.00025 1.86585 A75 1.85775 0.00001 -0.00017 0.00011 -0.00006 1.85770 A76 1.93526 -0.00003 -0.00025 -0.00007 -0.00032 1.93494 A77 1.94877 0.00002 -0.00000 0.00013 0.00013 1.94889 A78 1.94248 0.00002 0.00039 -0.00002 0.00037 1.94286 A79 1.88097 0.00000 -0.00011 0.00005 -0.00006 1.88091 A80 1.87280 -0.00000 0.00003 -0.00007 -0.00004 1.87276 A81 1.88038 -0.00002 -0.00007 -0.00003 -0.00010 1.88028 A82 1.91877 -0.00002 -0.00006 -0.00002 -0.00009 1.91869 A83 1.94872 -0.00002 0.00013 -0.00020 -0.00007 1.94865 A84 1.96016 0.00005 -0.00003 0.00027 0.00023 1.96039 A85 1.87437 0.00000 0.00005 -0.00005 -0.00000 1.87436 A86 1.87328 -0.00001 -0.00006 -0.00003 -0.00009 1.87319 A87 1.88493 -0.00001 -0.00003 0.00003 0.00000 1.88493 D1 -3.14025 -0.00000 -0.00002 -0.00018 -0.00020 -3.14044 D2 -1.01188 0.00000 -0.00000 -0.00012 -0.00012 -1.01199 D3 1.01539 0.00000 -0.00007 -0.00006 -0.00013 1.01526 D4 -1.04514 -0.00000 -0.00004 -0.00016 -0.00020 -1.04534 D5 1.08323 0.00000 -0.00002 -0.00010 -0.00012 1.08311 D6 3.11050 0.00000 -0.00009 -0.00004 -0.00013 3.11036 D7 1.04757 -0.00000 -0.00004 -0.00016 -0.00020 1.04737 D8 -3.10724 0.00000 -0.00003 -0.00010 -0.00012 -3.10736 D9 -1.07997 0.00000 -0.00009 -0.00004 -0.00014 -1.08011 D10 -3.13141 -0.00000 -0.00033 0.00086 0.00053 -3.13088 D11 -0.98676 0.00000 -0.00004 0.00083 0.00079 -0.98597 D12 0.99799 0.00001 -0.00005 0.00091 0.00086 0.99885 D13 1.02269 -0.00000 -0.00034 0.00082 0.00048 1.02317 D14 -3.11584 0.00000 -0.00005 0.00080 0.00075 -3.11510 D15 -1.13109 0.00001 -0.00006 0.00087 0.00081 -1.13027 D16 -1.00208 -0.00000 -0.00028 0.00081 0.00053 -1.00156 D17 1.14257 0.00000 0.00001 0.00079 0.00079 1.14336 D18 3.12733 0.00001 -0.00000 0.00086 0.00086 3.12818 D19 -0.03365 -0.00000 -0.00007 -0.00028 -0.00035 -0.03400 D20 3.12443 -0.00000 0.00002 -0.00016 -0.00014 3.12429 D21 -2.19333 -0.00000 -0.00027 -0.00025 -0.00052 -2.19386 D22 0.96475 0.00000 -0.00019 -0.00013 -0.00032 0.96443 D23 2.13208 -0.00000 -0.00025 -0.00026 -0.00051 2.13158 D24 -0.99302 0.00000 -0.00016 -0.00014 -0.00030 -0.99332 D25 -3.08799 0.00003 0.00104 0.00045 0.00149 -3.08650 D26 -0.00102 0.00002 0.00055 0.00042 0.00097 -0.00005 D27 0.03637 0.00002 0.00095 0.00033 0.00128 0.03765 D28 3.12335 0.00002 0.00046 0.00029 0.00076 3.12411 D29 -0.32058 -0.00001 0.00126 -0.00101 0.00025 -0.32033 D30 2.88179 -0.00001 0.00023 -0.00084 -0.00061 2.88118 D31 2.87704 -0.00000 0.00176 -0.00096 0.00079 2.87784 D32 -0.20378 -0.00000 0.00073 -0.00079 -0.00006 -0.20384 D33 2.15337 -0.00004 -0.00311 -0.00069 -0.00381 2.14956 D34 -1.93769 0.00000 -0.00289 -0.00065 -0.00353 -1.94122 D35 0.09417 -0.00002 -0.00289 -0.00106 -0.00395 0.09022 D36 -1.04901 -0.00004 -0.00207 -0.00086 -0.00294 -1.05195 D37 1.14312 0.00001 -0.00185 -0.00082 -0.00266 1.14046 D38 -3.10821 -0.00002 -0.00185 -0.00122 -0.00308 -3.11129 D39 1.14171 -0.00002 -0.00037 -0.00006 -0.00044 1.14128 D40 -1.07999 -0.00001 -0.00038 -0.00014 -0.00051 -1.08050 D41 3.14117 0.00003 0.00013 0.00049 0.00062 -3.14139 D42 -1.93989 -0.00002 -0.00141 0.00008 -0.00132 -1.94121 D43 2.12160 -0.00001 -0.00141 0.00001 -0.00140 2.12019 D44 0.05957 0.00002 -0.00091 0.00064 -0.00027 0.05930 D45 -0.90889 -0.00003 0.00016 -0.00115 -0.00099 -0.90988 D46 1.18462 -0.00003 0.00019 -0.00114 -0.00094 1.18368 D47 -2.99470 -0.00002 0.00022 -0.00115 -0.00093 -2.99563 D48 -3.08774 0.00003 -0.00016 -0.00060 -0.00076 -3.08850 D49 -0.99423 0.00003 -0.00012 -0.00059 -0.00071 -0.99494 D50 1.10964 0.00003 -0.00010 -0.00060 -0.00070 1.10894 D51 1.18388 -0.00000 -0.00004 -0.00065 -0.00069 1.18319 D52 -3.00579 -0.00000 -0.00000 -0.00064 -0.00064 -3.00644 D53 -0.90193 0.00000 0.00002 -0.00065 -0.00063 -0.90256 D54 -3.06316 -0.00001 0.00125 -0.00048 0.00077 -3.06239 D55 1.06897 -0.00002 0.00149 -0.00057 0.00092 1.06989 D56 -0.99500 -0.00001 0.00146 -0.00040 0.00106 -0.99394 D57 -0.88391 0.00001 0.00116 -0.00011 0.00105 -0.88286 D58 -3.03497 0.00000 0.00140 -0.00020 0.00120 -3.03377 D59 1.18425 0.00002 0.00137 -0.00003 0.00133 1.18559 D60 1.14087 0.00000 0.00116 -0.00018 0.00098 1.14185 D61 -1.01019 -0.00001 0.00140 -0.00028 0.00112 -1.00906 D62 -3.07415 0.00001 0.00137 -0.00011 0.00126 -3.07289 D63 -3.08311 0.00002 -0.00011 0.00049 0.00038 -3.08273 D64 -1.00337 0.00002 -0.00007 0.00042 0.00034 -1.00303 D65 1.10566 0.00003 -0.00012 0.00054 0.00042 1.10607 D66 -0.91360 -0.00001 -0.00038 0.00039 0.00001 -0.91359 D67 1.16613 -0.00001 -0.00034 0.00031 -0.00002 1.16611 D68 -3.00803 -0.00001 -0.00039 0.00044 0.00005 -3.00797 D69 1.12535 -0.00001 -0.00041 0.00028 -0.00013 1.12522 D70 -3.07811 -0.00001 -0.00037 0.00021 -0.00016 -3.07827 D71 -0.96907 -0.00001 -0.00042 0.00033 -0.00009 -0.96917 D72 -3.10860 0.00002 0.00006 0.00102 0.00108 -3.10752 D73 -0.99932 0.00001 0.00018 0.00077 0.00095 -0.99838 D74 1.09061 0.00001 0.00002 0.00092 0.00095 1.09156 D75 0.98642 -0.00001 0.00016 0.00088 0.00104 0.98746 D76 3.09569 -0.00002 0.00028 0.00063 0.00091 3.09660 D77 -1.09756 -0.00001 0.00012 0.00078 0.00091 -1.09665 D78 -1.04498 0.00001 0.00019 0.00099 0.00118 -1.04380 D79 1.06429 0.00000 0.00031 0.00074 0.00105 1.06534 D80 -3.12896 0.00001 0.00015 0.00089 0.00105 -3.12791 D81 1.08028 -0.00001 -0.00033 0.00016 -0.00017 1.08011 D82 -3.12144 0.00001 -0.00044 0.00064 0.00020 -3.12124 D83 -1.02364 0.00000 -0.00039 0.00050 0.00012 -1.02352 D84 -2.91023 0.00001 -0.00017 -0.00003 -0.00020 -2.91043 D85 -0.82878 0.00003 -0.00028 0.00046 0.00018 -0.82860 D86 1.26903 0.00002 -0.00022 0.00032 0.00010 1.26913 D87 -0.94653 -0.00003 -0.00058 -0.00029 -0.00087 -0.94740 D88 1.13492 -0.00001 -0.00069 0.00020 -0.00049 1.13443 D89 -3.05046 -0.00002 -0.00063 0.00006 -0.00058 -3.05103 D90 -1.07365 0.00004 -0.00208 0.00042 -0.00166 -1.07531 D91 1.14091 0.00001 -0.00170 0.00048 -0.00122 1.13969 D92 -3.09557 0.00003 -0.00202 0.00054 -0.00148 -3.09705 D93 3.00076 -0.00003 -0.00272 0.00001 -0.00271 2.99804 D94 -1.06787 -0.00005 -0.00234 0.00007 -0.00227 -1.07014 D95 0.97884 -0.00003 -0.00266 0.00013 -0.00253 0.97631 D96 1.02260 0.00000 -0.00255 -0.00002 -0.00257 1.02003 D97 -3.04603 -0.00003 -0.00218 0.00004 -0.00213 -3.04816 D98 -0.99932 -0.00000 -0.00249 0.00010 -0.00239 -1.00171 D99 -3.02067 0.00002 0.00025 -0.00087 -0.00061 -3.02128 D100 -0.92284 0.00002 -0.00006 -0.00076 -0.00082 -0.92366 D101 1.17919 0.00003 0.00012 -0.00073 -0.00060 1.17859 D102 0.99213 -0.00002 -0.00010 -0.00109 -0.00118 0.99094 D103 3.08995 -0.00003 -0.00041 -0.00098 -0.00139 3.08856 D104 -1.09120 -0.00002 -0.00023 -0.00095 -0.00118 -1.09238 D105 -1.01602 -0.00000 0.00025 -0.00112 -0.00087 -1.01689 D106 1.08181 -0.00000 -0.00007 -0.00101 -0.00108 1.08073 D107 -3.09934 0.00000 0.00012 -0.00098 -0.00086 -3.10020 D108 2.99147 -0.00001 -0.00017 0.00045 0.00029 2.99176 D109 -1.21325 -0.00002 -0.00006 0.00024 0.00019 -1.21306 D110 0.90703 -0.00001 -0.00002 0.00033 0.00031 0.90734 D111 -1.05751 0.00003 0.00051 0.00066 0.00117 -1.05634 D112 1.02095 0.00001 0.00062 0.00045 0.00107 1.02202 D113 3.14123 0.00003 0.00065 0.00054 0.00119 -3.14076 D114 0.95594 0.00000 0.00013 0.00060 0.00073 0.95668 D115 3.03440 -0.00001 0.00024 0.00039 0.00063 3.03504 D116 -1.12850 0.00000 0.00027 0.00048 0.00075 -1.12775 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.014522 0.001800 NO RMS Displacement 0.003374 0.001200 NO Predicted change in Energy=-1.080281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326053 -0.779192 -0.531688 2 6 0 -0.388729 0.115058 -1.549961 3 6 0 -1.810792 -0.364891 -1.855763 4 6 0 -2.600779 0.435118 -2.857070 5 6 0 -2.220608 1.558009 -3.501432 6 5 0 -3.126355 2.370928 -4.476301 7 6 0 -4.433970 1.709622 -5.129195 8 6 0 -5.697331 2.539927 -4.802462 9 1 0 -5.787375 2.725218 -3.725565 10 1 0 -5.681889 3.517234 -5.299905 11 1 0 -6.613380 2.025881 -5.114481 12 6 0 -4.244007 1.497723 -6.665602 13 6 0 -5.509922 0.968567 -7.360684 14 1 0 -5.314178 0.778290 -8.423190 15 1 0 -5.838163 0.022116 -6.910247 16 1 0 -6.344345 1.674280 -7.303046 17 6 0 -3.071131 0.544010 -6.953469 18 1 0 -2.917292 0.423531 -8.032641 19 1 0 -2.128859 0.895866 -6.518876 20 1 0 -3.269340 -0.450744 -6.533234 21 1 0 -4.006775 2.473922 -7.116364 22 1 0 -4.596877 0.704066 -4.710460 23 6 0 -2.699618 3.862255 -4.895896 24 6 0 -1.385354 3.803630 -5.717986 25 1 0 -1.515045 3.233639 -6.644976 26 1 0 -1.059246 4.814188 -6.000768 27 1 0 -0.563066 3.337137 -5.163948 28 6 0 -2.594769 4.940154 -3.767017 29 6 0 -3.940672 5.170394 -3.062629 30 1 0 -3.875877 6.011686 -2.361614 31 1 0 -4.739412 5.392905 -3.779153 32 1 0 -4.245411 4.287425 -2.485737 33 6 0 -1.493540 4.707469 -2.719374 34 1 0 -1.404030 5.586609 -2.069263 35 1 0 -1.720169 3.848300 -2.078860 36 1 0 -0.512609 4.539003 -3.177173 37 1 0 -2.339243 5.879166 -4.284923 38 1 0 -3.464143 4.257733 -5.582188 39 1 0 -1.222142 1.931895 -3.270274 40 1 0 -3.598555 0.035297 -3.045921 41 1 0 -1.777978 -1.408850 -2.209361 42 1 0 -2.391999 -0.413023 -0.919901 43 1 0 -0.424027 1.145300 -1.172186 44 1 0 0.192256 0.149143 -2.480936 45 1 0 1.339714 -0.416832 -0.327552 46 1 0 -0.215412 -0.807928 0.421979 47 1 0 0.408415 -1.810646 -0.896072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532147 0.000000 3 C 2.547729 1.531707 0.000000 4 C 3.930432 2.589235 1.505560 0.000000 5 C 4.557123 3.040745 2.563928 1.349302 0.000000 6 B 6.115745 4.598588 4.010316 2.577886 1.559353 7 C 7.070295 5.631831 4.679746 3.185514 2.751648 8 C 8.095505 6.681318 5.676812 4.219408 3.839849 9 H 7.736649 6.378994 5.371978 4.019109 3.759579 10 H 8.791503 7.324918 6.474443 4.996010 4.365035 11 H 8.776454 7.423162 6.276933 4.871077 4.702900 12 C 7.980895 6.553222 5.703019 4.281850 3.756294 13 C 9.151418 7.792278 6.765045 5.387970 5.104983 14 H 9.824141 8.481815 7.530715 6.201773 5.865307 15 H 8.906495 7.644451 6.474358 5.203794 5.202469 16 H 9.816569 8.426063 7.374566 5.942770 5.609902 17 C 7.384510 6.047907 5.329274 4.124751 3.697045 18 H 8.260153 6.965194 6.324538 5.185253 4.722739 19 H 6.684222 5.322389 4.841002 3.720728 3.090602 20 H 7.003805 5.783689 4.900354 3.840040 3.785069 21 H 8.527256 7.045519 6.368291 4.926979 4.134854 22 H 6.625513 5.295677 4.129677 2.737114 2.799575 23 C 7.052944 5.529645 5.282158 3.988966 2.735604 24 C 7.129436 5.654313 5.698626 4.583554 3.263981 25 H 7.540871 6.078924 5.997787 4.833091 3.631449 26 H 7.944544 6.507004 6.675983 5.606729 4.265928 27 H 6.260394 4.844904 5.119172 4.230328 2.945624 28 C 7.190929 5.750087 5.693067 4.596018 3.413126 29 C 7.746494 6.360887 6.052462 4.925485 4.024983 30 H 8.192733 6.898494 6.721697 5.741904 4.886137 31 H 8.619730 7.193985 6.740064 5.477558 4.596512 32 H 7.098394 5.758326 5.288505 4.205113 3.546995 33 C 6.180642 4.866043 5.155125 4.415645 3.325558 34 H 6.773532 5.589131 5.969203 5.347027 4.352875 35 H 5.290977 3.998695 4.220067 3.609833 2.742186 36 H 5.998761 4.715342 5.242097 4.615711 3.450902 37 H 8.094708 6.671541 6.720739 5.634254 4.393213 38 H 8.077360 6.548189 6.163479 4.773264 3.628282 39 H 4.152920 2.637224 2.760901 2.076467 1.090944 40 H 4.731523 3.542209 2.184657 1.091366 2.103540 41 H 2.763694 2.164975 1.102705 2.120553 3.266133 42 H 2.769944 2.165395 1.102704 2.124984 3.252483 43 H 2.162527 1.097888 2.161266 2.842788 2.970425 44 H 2.163163 1.097916 2.160387 2.832720 2.974597 45 H 1.095667 2.182821 3.501973 4.759388 5.162307 46 H 1.097037 2.184145 2.815959 4.241144 5.001163 47 H 1.097022 2.184340 2.817106 4.236061 5.004748 6 7 8 9 10 6 B 0.000000 7 C 1.604199 0.000000 8 C 2.597087 1.546687 0.000000 9 H 2.787500 2.198481 1.096426 0.000000 10 H 2.919434 2.203158 1.096731 1.765493 0.000000 11 H 3.561696 2.202286 1.095785 1.760808 1.768104 12 C 2.608577 1.562541 2.582563 3.540135 2.830382 13 C 3.995958 2.585803 3.008121 4.046838 3.282086 14 H 4.785499 3.534480 4.044729 5.107066 4.170364 15 H 4.335310 2.826938 3.286633 4.177504 3.851425 16 H 4.339502 2.894203 2.724132 3.770022 2.801411 17 C 3.078480 2.558116 3.937948 4.749212 4.288402 18 H 4.060002 3.519139 4.758340 5.664454 4.968082 19 H 2.709782 2.811930 4.287541 4.953167 4.580555 20 H 3.494746 2.827520 4.223129 4.930542 4.804825 21 H 2.784902 2.171518 2.866439 3.838125 2.682168 22 H 2.235105 1.101372 2.142393 2.544084 3.072233 23 C 1.606929 2.774209 3.277738 3.492388 3.029225 24 C 2.574004 3.745077 4.585659 4.950808 4.326317 25 H 2.836149 3.624962 4.622511 5.199448 4.387736 26 H 3.544920 4.667627 5.302833 5.647615 4.852023 27 H 2.824335 4.199275 5.208349 5.453146 5.123794 28 C 2.717828 3.959107 4.056985 3.885922 3.728908 29 C 3.240152 4.060908 3.610017 3.135072 3.281794 30 H 4.276541 5.145749 4.618284 4.039190 4.256468 31 H 3.495756 3.934779 3.178719 2.866645 2.592121 32 H 2.981207 3.697093 3.244848 2.520976 3.252108 33 C 3.348477 4.841534 5.168110 4.835159 5.061429 34 H 4.370450 5.794372 5.931702 5.490410 5.746254 35 H 3.147651 4.609035 4.994764 4.529362 5.116636 36 H 3.635925 5.214677 5.789578 5.604793 5.680797 37 H 3.600542 4.741916 4.763939 4.706366 4.216893 38 H 2.212944 2.763808 2.923347 3.345602 2.355083 39 H 2.296362 3.717638 4.769132 4.655964 5.149956 40 H 2.779232 2.800234 3.709914 3.533910 4.641617 41 H 4.609106 5.030366 6.138268 5.955221 7.004162 42 H 4.575767 5.137453 5.892318 5.408224 6.742013 43 H 4.440937 5.661804 6.552223 6.146657 7.092902 44 H 4.464413 5.554308 6.767020 6.628819 7.334589 45 H 6.702947 7.804679 8.848008 8.497904 9.460660 46 H 6.524712 7.412815 8.279756 7.793075 9.018279 47 H 6.542033 7.332141 8.453845 8.183392 9.212592 11 12 13 14 15 11 H 0.000000 12 C 2.880773 0.000000 13 C 2.716792 1.538079 0.000000 14 H 3.767222 2.179900 1.097014 0.000000 15 H 2.800145 2.186001 1.098364 1.770693 0.000000 16 H 2.232895 2.202029 1.094355 1.766002 1.772049 17 C 4.257387 1.538854 2.508740 2.691881 2.816151 18 H 4.974358 2.186973 2.733189 2.454270 3.154740 19 H 4.833238 2.203999 3.485042 3.713017 3.830868 20 H 4.396491 2.182663 2.778367 3.043652 2.639050 21 H 3.317026 1.101104 2.141317 2.508439 3.067216 22 H 2.444732 2.139390 2.815546 3.782115 2.616278 23 C 4.328693 3.332869 4.727200 5.365498 5.353013 24 C 5.554895 3.793031 5.267647 5.648581 5.962285 25 H 5.458398 3.234357 4.647778 4.860473 5.391994 26 H 6.277624 4.645821 6.037110 6.345160 6.828555 27 H 6.190972 4.380381 5.908228 6.304238 6.470361 28 C 5.143722 4.792923 6.098037 6.811478 6.677319 29 C 4.608841 5.153828 6.212179 7.064892 6.701447 30 H 5.564067 6.247856 7.286553 8.136328 7.772746 31 H 4.078199 4.873342 5.744198 6.572070 6.313190 32 H 4.199066 5.025308 6.031494 6.979229 6.348702 33 C 6.256214 5.782755 7.186966 7.910072 7.641446 34 H 7.006387 6.775750 8.135342 8.875898 8.605826 35 H 6.039844 5.738744 7.110046 7.911535 7.412143 36 H 6.876653 5.944902 7.431213 8.044794 7.918310 37 H 5.814139 5.337865 6.605111 7.210715 7.310253 38 H 3.888136 3.065882 4.262261 4.858029 5.033901 39 H 5.698717 4.566008 6.003709 6.680427 6.180963 40 H 4.162996 3.956942 4.810561 5.693015 4.466434 41 H 6.604408 5.864089 6.790850 7.476627 6.374252 42 H 6.431393 6.331980 7.287930 8.139883 6.924568 43 H 7.390887 6.700304 8.012183 8.753590 7.968674 44 H 7.534877 6.245840 7.549717 8.125701 7.483374 45 H 9.598606 8.661082 9.914727 10.547130 9.749178 46 H 8.922828 8.472273 9.579020 10.332014 9.277168 47 H 9.045414 8.116514 9.194669 9.803476 8.862790 16 17 18 19 20 16 H 0.000000 17 C 3.480466 0.000000 18 H 3.720399 1.096720 0.000000 19 H 4.357887 1.095697 1.770936 0.000000 20 H 3.816280 1.097916 1.771021 1.764727 0.000000 21 H 2.477602 2.150936 2.496125 2.524643 3.072055 22 H 3.273601 2.717463 3.733174 3.065660 2.533465 23 C 4.885248 3.922038 4.659547 3.429183 4.648378 24 C 5.624779 3.872129 4.373732 3.106335 4.723741 25 H 5.117304 3.122608 3.433456 2.420300 4.082244 26 H 6.283887 4.815573 5.182540 4.094601 5.734767 27 H 6.384671 4.158646 4.718144 3.201147 4.852515 28 C 6.101537 5.450364 6.220888 4.913864 6.096620 29 C 5.998466 6.107222 6.948455 5.787909 6.640254 30 H 7.023118 7.185279 8.019159 6.819568 7.715782 31 H 5.368595 6.030856 6.790210 5.877451 6.625277 32 H 5.868605 5.945815 6.889247 5.678792 6.307550 33 C 7.330798 6.144163 6.972087 5.419240 6.656287 34 H 8.191796 7.215434 8.031763 6.505958 7.736669 35 H 7.307633 6.041957 6.972063 5.347676 6.381470 36 H 7.696663 6.063531 6.804056 5.201124 6.615156 37 H 6.544538 6.010048 6.644056 5.465170 6.781426 38 H 4.234519 3.978267 4.583107 3.736645 4.807514 39 H 6.524307 4.348668 5.275305 3.528301 4.529337 40 H 5.324354 3.975663 5.047992 3.868075 3.536378 41 H 7.503534 5.290790 6.210173 4.899669 4.673115 42 H 7.792459 6.146631 7.181005 5.755950 5.681607 43 H 8.539171 6.386857 7.335065 5.617452 6.275667 44 H 8.264741 5.550600 6.369145 4.717004 5.363173 45 H 10.586550 8.017578 8.842891 7.217110 7.730137 46 H 10.168638 8.023721 8.960873 7.398626 7.604541 47 H 9.939506 7.371817 8.184283 6.736385 6.866790 21 22 23 24 25 21 H 0.000000 22 H 3.044500 0.000000 23 C 2.926877 3.688921 0.000000 24 C 3.255062 4.575618 1.551308 0.000000 25 H 2.647281 4.431566 2.204008 1.095911 0.000000 26 H 3.925472 5.574301 2.194935 1.098881 1.766605 27 H 4.051691 4.838424 2.216406 1.095779 1.763638 28 C 4.392514 4.779431 1.564361 2.561376 3.515770 29 C 4.869096 4.805625 2.571441 3.930472 4.740031 30 H 5.927947 5.848739 3.525085 4.726885 5.624790 31 H 4.493795 4.782558 2.784019 4.187430 4.824097 32 H 4.978800 4.232421 2.894670 4.342973 5.085728 33 C 5.535215 5.442643 2.627976 3.133736 4.193207 34 H 6.475826 6.403859 3.555530 4.061100 5.146449 35 H 5.700344 5.008690 2.982483 3.654768 4.611865 36 H 5.656057 5.808524 2.862692 2.785352 3.838556 37 H 4.732167 5.662124 2.138009 2.696557 3.639775 38 H 2.414565 3.830345 1.100862 2.132138 2.444846 39 H 4.779161 3.869177 2.924359 3.085665 3.628904 40 H 4.762566 2.052946 4.344664 5.122355 5.246295 41 H 6.642449 4.320428 5.987607 6.295598 6.426237 42 H 7.024109 4.525231 5.846466 6.466461 6.844244 43 H 7.066440 5.488784 5.140640 5.353052 5.958432 44 H 6.672604 5.311733 5.289817 5.130558 5.456026 45 H 9.112045 7.463874 7.449601 7.368519 7.834886 46 H 9.053816 6.915583 7.500779 7.767522 8.244099 47 H 8.748911 6.776892 7.605279 7.615021 7.886343 26 27 28 29 30 26 H 0.000000 27 H 1.768655 0.000000 28 C 2.713547 2.940900 0.000000 29 C 4.130637 4.380022 1.536434 0.000000 30 H 4.755087 5.097157 2.182792 1.096993 0.000000 31 H 4.337523 4.856512 2.191946 1.095857 1.771440 32 H 4.773319 4.651401 2.189144 1.097863 1.767777 33 C 3.311729 2.952886 1.537662 2.514077 2.739436 34 H 4.021472 3.917195 2.172126 2.755824 2.525112 35 H 4.092813 3.334358 2.192475 2.765207 3.067127 36 H 2.889157 2.322564 2.200961 3.487606 3.761052 37 H 2.390961 3.223259 1.102390 2.135635 2.465344 38 H 2.503674 3.072242 2.125171 2.721802 3.690253 39 H 3.973632 2.448487 3.343722 4.233367 4.951027 40 H 6.165794 4.960079 5.058180 5.146507 6.021828 41 H 7.322400 5.721013 6.588117 6.977948 7.712893 42 H 7.410477 5.951523 6.066604 6.177719 6.749616 43 H 6.097496 4.556057 5.083915 5.669388 6.083727 44 H 5.976464 4.234663 5.689929 6.529350 7.136761 45 H 8.081087 6.411208 7.483807 8.159670 8.524415 46 H 8.577408 6.964554 7.499965 7.858778 8.225238 47 H 8.491194 6.757086 7.926836 8.505494 9.038354 31 32 33 34 35 31 H 0.000000 32 H 1.771736 0.000000 33 C 3.482620 2.793531 0.000000 34 H 3.753135 3.151947 1.097061 0.000000 35 H 3.793762 2.595232 1.095349 1.766848 0.000000 36 H 4.354009 3.804627 1.095530 1.766232 1.772445 37 H 2.500612 3.066624 2.130500 2.422677 3.061762 38 H 2.483115 3.193629 3.504461 4.283762 3.934767 39 H 4.960719 3.912055 2.842703 3.851291 2.310867 40 H 5.526585 4.337375 5.134872 6.048707 4.359189 41 H 7.582757 6.213868 6.144133 7.006847 5.259087 42 H 6.884364 5.289725 5.501342 6.188109 4.466924 43 H 6.592495 5.118725 4.028238 4.635772 3.131813 44 H 7.314626 6.067807 4.865911 5.681869 4.183634 45 H 9.089685 7.614553 6.325077 6.826638 5.533653 46 H 8.750224 7.117467 6.474667 6.964855 5.495357 47 H 9.311467 7.834003 7.030482 7.705888 6.160643 36 37 38 39 40 36 H 0.000000 37 H 2.521853 0.000000 38 H 3.817691 2.361639 0.000000 39 H 2.703538 4.225917 3.972536 0.000000 40 H 5.461104 6.105063 4.927441 3.048730 0.000000 41 H 6.157497 7.598562 6.806561 3.548953 2.469796 42 H 5.757598 7.135670 6.685983 3.520150 2.485303 43 H 3.942720 5.980525 6.194971 2.378591 3.849756 44 H 4.500272 6.518897 6.314074 2.408688 3.834373 45 H 6.009304 8.296692 8.517030 4.554035 5.655127 46 H 6.452278 8.448835 8.500894 4.706683 4.917623 47 H 6.809533 8.841218 8.589622 4.722516 4.907664 41 42 43 44 45 41 H 0.000000 42 H 1.741092 0.000000 43 H 3.071253 2.522881 0.000000 44 H 2.526444 3.071031 1.756405 0.000000 45 H 3.774296 3.778435 2.502887 2.504806 0.000000 46 H 3.118761 2.587300 2.529818 3.083682 1.770077 47 H 2.581953 3.129893 3.083311 2.529682 1.770099 46 47 46 H 0.000000 47 H 1.769706 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.431303 -1.060093 -0.083335 2 6 0 3.959705 -0.649821 -0.199736 3 6 0 3.054464 -1.435969 0.753489 4 6 0 1.582617 -1.121914 0.711702 5 6 0 0.956837 -0.196907 -0.045516 6 5 0 -0.569152 0.117350 0.019160 7 6 0 -1.596544 -0.923652 0.678125 8 6 0 -2.395317 -0.263159 1.826145 9 1 0 -1.729466 0.218956 2.551650 10 1 0 -3.081774 0.506862 1.453770 11 1 0 -2.992034 -0.996365 2.380295 12 6 0 -2.527813 -1.551722 -0.408062 13 6 0 -3.606206 -2.474269 0.184948 14 1 0 -4.196935 -2.938604 -0.614347 15 1 0 -3.150773 -3.283127 0.772088 16 1 0 -4.302521 -1.937981 0.836986 17 6 0 -1.712500 -2.331834 -1.454370 18 1 0 -2.364161 -2.742883 -2.234864 19 1 0 -0.955625 -1.709448 -1.944602 20 1 0 -1.185062 -3.172783 -0.985294 21 1 0 -3.047857 -0.730663 -0.925601 22 1 0 -1.045478 -1.769131 1.119159 23 6 0 -1.129744 1.463576 -0.655846 24 6 0 -0.924506 1.386894 -2.191604 25 1 0 -1.480769 0.551226 -2.631207 26 1 0 -1.281250 2.305929 -2.677040 27 1 0 0.127453 1.256831 -2.469452 28 6 0 -0.615129 2.832188 -0.099702 29 6 0 -0.983432 3.029069 1.378886 30 1 0 -0.722822 4.040210 1.715144 31 1 0 -2.056084 2.885424 1.551189 32 1 0 -0.443777 2.321815 2.022210 33 6 0 0.881863 3.117713 -0.304384 34 1 0 1.107255 4.153299 -0.021008 35 1 0 1.506154 2.465311 0.315634 36 1 0 1.190919 2.990307 -1.347667 37 1 0 -1.160374 3.601312 -0.671033 38 1 0 -2.219162 1.497164 -0.501126 39 1 0 1.591772 0.394632 -0.706650 40 1 0 0.987712 -1.724949 1.399827 41 1 0 3.173807 -2.516072 0.566156 42 1 0 3.405037 -1.299499 1.790037 43 1 0 3.861146 0.424254 0.005220 44 1 0 3.617353 -0.798038 -1.232328 45 1 0 6.059586 -0.484884 -0.772452 46 1 0 5.811861 -0.893257 0.931964 47 1 0 5.568043 -2.123207 -0.316891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5029581 0.3113976 0.2360325 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1152.9317447537 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.90D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000237 -0.000228 0.000182 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) = -615.125198735 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0103 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 0.000005780 -0.000007090 0.000013090 2 6 0.000009951 0.000013262 -0.000010316 3 6 0.000000610 -0.000015766 0.000013180 4 6 -0.000044327 -0.000013537 0.000001844 5 6 0.000085398 0.000038057 -0.000011792 6 5 0.000002848 -0.000039102 0.000026622 7 6 -0.000048489 -0.000016767 0.000003700 8 6 0.000016017 0.000015200 0.000002139 9 1 0.000016086 -0.000004746 0.000002447 10 1 -0.000011886 -0.000011765 0.000012439 11 1 0.000008077 -0.000001857 -0.000009240 12 6 0.000005999 0.000026649 -0.000015859 13 6 -0.000007437 0.000001379 -0.000004932 14 1 0.000005582 0.000000076 0.000000580 15 1 -0.000000961 0.000001409 -0.000003106 16 1 0.000006703 -0.000000168 -0.000001127 17 6 0.000035673 -0.000019915 0.000012574 18 1 -0.000000150 0.000000599 -0.000000373 19 1 -0.000015857 0.000016959 0.000001511 20 1 -0.000007406 0.000005160 -0.000009691 21 1 -0.000000986 -0.000017355 -0.000004995 22 1 -0.000015174 0.000011469 -0.000001041 23 6 -0.000008312 -0.000022668 -0.000052579 24 6 -0.000029544 0.000021698 0.000009478 25 1 0.000022893 -0.000008755 -0.000003520 26 1 0.000002005 -0.000005371 0.000001586 27 1 -0.000003658 -0.000002426 -0.000004990 28 6 0.000019962 0.000063109 0.000038020 29 6 0.000010329 -0.000021542 0.000000594 30 1 0.000001154 0.000000691 -0.000000338 31 1 -0.000011413 -0.000007098 -0.000005824 32 1 0.000003528 0.000007738 0.000000088 33 6 0.000009405 -0.000014235 0.000007998 34 1 -0.000005328 0.000000470 -0.000004502 35 1 -0.000006403 0.000014854 -0.000003194 36 1 -0.000006050 -0.000000328 0.000010064 37 1 -0.000005722 -0.000012110 -0.000015500 38 1 -0.000009200 0.000012492 0.000018665 39 1 -0.000029890 -0.000026500 0.000002031 40 1 0.000009140 0.000013128 -0.000009699 41 1 0.000000781 0.000005230 -0.000000664 42 1 0.000000373 0.000002597 -0.000002509 43 1 -0.000000998 -0.000004131 0.000001577 44 1 -0.000005202 -0.000005696 0.000003520 45 1 -0.000002050 0.000000651 -0.000000593 46 1 -0.000000636 0.000001526 -0.000004253 47 1 -0.000001216 0.000004524 -0.000003113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085398 RMS 0.000016605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070317 RMS 0.000012819 Search for a local minimum. Step number 24 out of a maximum of 259 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 17 19 20 21 22 23 24 DE= -1.38D-06 DEPred=-1.08D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.3721D+00 4.0042D-02 Trust test= 1.28D+00 RLast= 1.33D-02 DXMaxT set to 8.16D-01 ITU= 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 -1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00178 0.00225 0.00227 0.00237 0.00237 Eigenvalues --- 0.00239 0.00250 0.00263 0.00277 0.00310 Eigenvalues --- 0.00362 0.00439 0.00646 0.01401 0.01562 Eigenvalues --- 0.01834 0.02078 0.03079 0.03187 0.03405 Eigenvalues --- 0.03429 0.03484 0.03732 0.04050 0.04572 Eigenvalues --- 0.04681 0.04742 0.04880 0.04996 0.05032 Eigenvalues --- 0.05058 0.05202 0.05229 0.05236 0.05283 Eigenvalues --- 0.05305 0.05346 0.05355 0.05379 0.05386 Eigenvalues --- 0.05391 0.05452 0.05455 0.05470 0.05511 Eigenvalues --- 0.05516 0.05621 0.05909 0.08263 0.10009 Eigenvalues --- 0.10886 0.12173 0.13254 0.14377 0.15081 Eigenvalues --- 0.15573 0.15782 0.15897 0.15969 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16009 0.16012 0.16020 0.16023 0.16024 Eigenvalues --- 0.16049 0.16087 0.16106 0.16146 0.16190 Eigenvalues --- 0.16583 0.16884 0.17315 0.18117 0.18699 Eigenvalues --- 0.19886 0.20627 0.21386 0.21570 0.21854 Eigenvalues --- 0.21965 0.22795 0.25219 0.26105 0.27094 Eigenvalues --- 0.27749 0.28185 0.28342 0.28513 0.28528 Eigenvalues --- 0.28544 0.28571 0.28673 0.30049 0.30621 Eigenvalues --- 0.31521 0.32802 0.33589 0.34460 0.34696 Eigenvalues --- 0.34717 0.34788 0.34804 0.34807 0.34812 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34819 0.34820 0.34827 0.34831 0.34845 Eigenvalues --- 0.34893 0.34953 0.34979 0.35075 0.35122 Eigenvalues --- 0.35358 0.35545 0.36559 0.39677 0.64565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 RFO step: Lambda=-3.47311022D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95063 0.22946 -0.27492 0.09246 -0.00211 RFO-DIIS coefs: 0.00448 Iteration 1 RMS(Cart)= 0.00113317 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89534 0.00000 -0.00000 0.00002 0.00001 2.89535 R2 2.07051 -0.00000 -0.00000 -0.00000 -0.00000 2.07051 R3 2.07310 -0.00000 -0.00000 -0.00001 -0.00001 2.07309 R4 2.07307 -0.00000 -0.00000 -0.00000 -0.00001 2.07306 R5 2.89451 0.00001 0.00003 -0.00000 0.00002 2.89453 R6 2.07471 -0.00000 -0.00001 -0.00000 -0.00001 2.07470 R7 2.07476 -0.00001 -0.00000 -0.00001 -0.00001 2.07475 R8 2.84510 0.00001 0.00006 -0.00001 0.00004 2.84514 R9 2.08381 -0.00000 -0.00001 -0.00001 -0.00002 2.08379 R10 2.08381 -0.00000 -0.00001 0.00002 0.00000 2.08381 R11 2.54981 0.00001 -0.00001 0.00004 0.00003 2.54984 R12 2.06238 -0.00001 -0.00003 -0.00000 -0.00003 2.06235 R13 2.94675 0.00001 0.00003 -0.00006 -0.00003 2.94672 R14 2.06159 -0.00004 -0.00003 -0.00006 -0.00009 2.06150 R15 3.03150 0.00002 0.00004 0.00005 0.00008 3.03158 R16 3.03666 0.00002 0.00011 0.00003 0.00014 3.03680 R17 2.92282 -0.00002 -0.00007 -0.00000 -0.00007 2.92274 R18 2.95277 0.00002 0.00008 -0.00004 0.00004 2.95281 R19 2.08129 -0.00001 -0.00002 -0.00001 -0.00003 2.08127 R20 2.07194 0.00000 -0.00002 0.00004 0.00001 2.07196 R21 2.07252 -0.00002 0.00001 -0.00007 -0.00005 2.07247 R22 2.07073 -0.00000 -0.00001 0.00001 -0.00000 2.07073 R23 2.90655 0.00000 0.00003 -0.00006 -0.00002 2.90653 R24 2.90801 0.00001 -0.00002 0.00007 0.00005 2.90806 R25 2.08078 -0.00001 -0.00003 -0.00002 -0.00005 2.08073 R26 2.07306 -0.00000 -0.00001 0.00001 -0.00000 2.07306 R27 2.07561 -0.00000 -0.00001 0.00000 -0.00000 2.07560 R28 2.06803 -0.00000 0.00000 0.00000 0.00000 2.06803 R29 2.07250 -0.00000 -0.00002 0.00002 0.00000 2.07250 R30 2.07057 -0.00001 0.00001 -0.00002 -0.00001 2.07056 R31 2.07476 -0.00001 0.00001 -0.00002 -0.00001 2.07475 R32 2.93155 -0.00001 -0.00008 -0.00004 -0.00012 2.93143 R33 2.95621 0.00004 0.00017 0.00008 0.00025 2.95647 R34 2.08033 -0.00000 -0.00003 0.00004 0.00000 2.08033 R35 2.07097 0.00001 0.00002 -0.00000 0.00002 2.07099 R36 2.07658 -0.00001 -0.00002 -0.00001 -0.00003 2.07656 R37 2.07072 -0.00000 -0.00002 0.00002 -0.00000 2.07072 R38 2.90344 -0.00001 -0.00005 -0.00001 -0.00006 2.90338 R39 2.90576 0.00000 0.00006 -0.00005 0.00001 2.90577 R40 2.08321 -0.00000 -0.00001 -0.00000 -0.00001 2.08320 R41 2.07302 0.00000 -0.00000 0.00001 0.00000 2.07302 R42 2.07087 0.00001 0.00001 0.00001 0.00003 2.07090 R43 2.07466 -0.00001 -0.00002 -0.00001 -0.00003 2.07463 R44 2.07314 -0.00000 -0.00001 0.00001 -0.00000 2.07314 R45 2.06991 -0.00001 -0.00002 -0.00001 -0.00003 2.06988 R46 2.07025 -0.00001 0.00002 -0.00004 -0.00002 2.07023 A1 1.94164 -0.00000 -0.00000 0.00000 0.00000 1.94164 A2 1.94204 -0.00000 -0.00002 0.00001 -0.00001 1.94203 A3 1.94233 -0.00001 0.00001 -0.00003 -0.00002 1.94231 A4 1.87898 0.00000 0.00000 0.00001 0.00001 1.87899 A5 1.87903 0.00000 0.00001 -0.00000 0.00001 1.87904 A6 1.87672 0.00000 -0.00000 0.00002 0.00002 1.87674 A7 1.96376 0.00000 -0.00001 0.00001 0.00001 1.96377 A8 1.91135 -0.00000 -0.00000 -0.00001 -0.00002 1.91133 A9 1.91219 -0.00000 -0.00001 0.00002 0.00001 1.91220 A10 1.91016 -0.00000 -0.00001 0.00001 0.00001 1.91016 A11 1.90893 -0.00000 0.00002 -0.00005 -0.00004 1.90889 A12 1.85423 0.00000 0.00002 0.00002 0.00003 1.85426 A13 2.04141 -0.00001 0.00000 -0.00003 -0.00003 2.04138 A14 1.91032 0.00000 -0.00001 0.00000 -0.00001 1.91032 A15 1.91090 0.00000 -0.00001 0.00003 0.00002 1.91092 A16 1.88117 0.00000 0.00011 -0.00008 0.00003 1.88120 A17 1.88712 0.00000 -0.00014 0.00010 -0.00003 1.88709 A18 1.81987 0.00000 0.00004 -0.00002 0.00002 1.81989 A19 2.22935 -0.00000 -0.00001 0.00002 0.00001 2.22936 A20 1.98246 0.00002 0.00001 0.00007 0.00008 1.98254 A21 2.07126 -0.00001 -0.00000 -0.00009 -0.00009 2.07117 A22 2.17577 -0.00006 -0.00012 -0.00023 -0.00036 2.17541 A23 2.02850 0.00001 0.00003 0.00004 0.00007 2.02857 A24 2.07763 0.00005 0.00008 0.00018 0.00026 2.07789 A25 2.10947 0.00003 0.00023 0.00000 0.00023 2.10970 A26 2.08611 0.00004 -0.00005 0.00015 0.00009 2.08620 A27 2.08607 -0.00007 -0.00017 -0.00014 -0.00031 2.08575 A28 1.93749 -0.00001 -0.00005 -0.00004 -0.00009 1.93740 A29 1.93584 -0.00004 -0.00005 -0.00017 -0.00023 1.93562 A30 1.92006 0.00002 0.00008 0.00012 0.00020 1.92025 A31 1.96039 0.00004 0.00007 0.00014 0.00020 1.96059 A32 1.86397 -0.00002 0.00006 -0.00014 -0.00007 1.86390 A33 1.84212 0.00000 -0.00009 0.00011 0.00002 1.84213 A34 1.94474 -0.00002 0.00001 -0.00012 -0.00011 1.94462 A35 1.95094 0.00002 -0.00004 0.00022 0.00018 1.95112 A36 1.95073 -0.00001 0.00001 -0.00008 -0.00007 1.95066 A37 1.87135 0.00000 -0.00002 0.00002 -0.00001 1.87135 A38 1.86533 0.00002 0.00001 0.00005 0.00006 1.86539 A39 1.87617 -0.00001 0.00004 -0.00008 -0.00004 1.87613 A40 1.97246 0.00002 0.00013 -0.00004 0.00009 1.97255 A41 1.93975 -0.00003 -0.00012 -0.00004 -0.00016 1.93959 A42 1.88440 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1.88091 0.00000 0.00000 0.00001 0.00001 1.88092 A80 1.87276 -0.00000 0.00004 -0.00006 -0.00002 1.87274 A81 1.88028 -0.00000 -0.00003 -0.00001 -0.00004 1.88024 A82 1.91869 -0.00001 -0.00004 -0.00003 -0.00007 1.91861 A83 1.94865 -0.00001 0.00006 -0.00013 -0.00007 1.94858 A84 1.96039 0.00001 -0.00004 0.00016 0.00011 1.96050 A85 1.87436 0.00000 0.00002 -0.00003 -0.00000 1.87436 A86 1.87319 0.00000 0.00000 0.00000 0.00000 1.87319 A87 1.88493 0.00000 -0.00000 0.00003 0.00003 1.88496 D1 -3.14044 -0.00000 0.00001 0.00008 0.00009 -3.14035 D2 -1.01199 -0.00000 -0.00001 0.00010 0.00009 -1.01190 D3 1.01526 0.00000 0.00001 0.00012 0.00013 1.01539 D4 -1.04534 -0.00000 0.00000 0.00010 0.00010 -1.04524 D5 1.08311 -0.00000 -0.00001 0.00011 0.00010 1.08321 D6 3.11036 0.00000 -0.00000 0.00014 0.00014 3.11050 D7 1.04737 -0.00000 -0.00000 0.00010 0.00010 1.04747 D8 -3.10736 -0.00000 -0.00002 0.00012 0.00010 -3.10727 D9 -1.08011 0.00000 -0.00001 0.00014 0.00013 -1.07998 D10 -3.13088 -0.00000 -0.00026 0.00011 -0.00015 -3.13103 D11 -0.98597 -0.00000 -0.00012 -0.00002 -0.00013 -0.98610 D12 0.99885 0.00000 -0.00007 -0.00003 -0.00010 0.99875 D13 1.02317 -0.00000 -0.00024 0.00011 -0.00014 1.02304 D14 -3.11510 -0.00000 -0.00010 -0.00002 -0.00012 -3.11522 D15 -1.13027 0.00000 -0.00006 -0.00003 -0.00009 -1.13036 D16 -1.00156 -0.00000 -0.00027 0.00011 -0.00016 -1.00171 D17 1.14336 -0.00000 -0.00013 -0.00002 -0.00014 1.14322 D18 3.12818 0.00000 -0.00008 -0.00003 -0.00011 3.12807 D19 -0.03400 -0.00000 -0.00019 -0.00046 -0.00065 -0.03465 D20 3.12429 -0.00000 -0.00022 -0.00030 -0.00052 3.12377 D21 -2.19386 -0.00000 -0.00027 -0.00038 -0.00065 -2.19450 D22 0.96443 0.00000 -0.00030 -0.00021 -0.00051 0.96392 D23 2.13158 -0.00000 -0.00031 -0.00036 -0.00067 2.13091 D24 -0.99332 -0.00000 -0.00034 -0.00020 -0.00054 -0.99386 D25 -3.08650 0.00000 0.00034 0.00031 0.00064 -3.08586 D26 -0.00005 -0.00000 0.00014 -0.00007 0.00007 0.00002 D27 0.03765 0.00000 0.00037 0.00014 0.00051 0.03816 D28 3.12411 -0.00000 0.00017 -0.00023 -0.00007 3.12404 D29 -0.32033 -0.00001 -0.00016 -0.00074 -0.00089 -0.32123 D30 2.88118 -0.00001 -0.00040 -0.00076 -0.00115 2.88002 D31 2.87784 -0.00001 0.00005 -0.00035 -0.00030 2.87754 D32 -0.20384 0.00000 -0.00019 -0.00037 -0.00056 -0.20440 D33 2.14956 -0.00002 -0.00034 -0.00040 -0.00074 2.14881 D34 -1.94122 0.00001 -0.00034 -0.00038 -0.00072 -1.94194 D35 0.09022 -0.00000 -0.00044 -0.00028 -0.00072 0.08950 D36 -1.05195 -0.00002 -0.00010 -0.00037 -0.00047 -1.05242 D37 1.14046 0.00001 -0.00009 -0.00035 -0.00045 1.14001 D38 -3.11129 -0.00000 -0.00019 -0.00025 -0.00045 -3.11173 D39 1.14128 -0.00001 0.00027 -0.00011 0.00016 1.14143 D40 -1.08050 -0.00001 0.00026 -0.00009 0.00018 -1.08033 D41 -3.14139 0.00000 0.00060 -0.00012 0.00048 -3.14091 D42 -1.94121 -0.00001 0.00002 -0.00013 -0.00012 -1.94133 D43 2.12019 -0.00000 0.00001 -0.00011 -0.00010 2.12010 D44 0.05930 0.00000 0.00035 -0.00014 0.00021 0.05952 D45 -0.90988 -0.00001 -0.00066 0.00010 -0.00057 -0.91045 D46 1.18368 -0.00001 -0.00072 0.00018 -0.00054 1.18315 D47 -2.99563 -0.00001 -0.00069 0.00017 -0.00051 -2.99614 D48 -3.08850 0.00001 -0.00060 0.00025 -0.00035 -3.08885 D49 -0.99494 0.00001 -0.00065 0.00034 -0.00032 -0.99526 D50 1.10894 0.00001 -0.00062 0.00033 -0.00030 1.10864 D51 1.18319 -0.00000 -0.00056 0.00013 -0.00043 1.18276 D52 -3.00644 -0.00000 -0.00061 0.00021 -0.00040 -3.00683 D53 -0.90256 -0.00000 -0.00058 0.00021 -0.00037 -0.90293 D54 -3.06239 0.00000 0.00003 0.00038 0.00040 -3.06198 D55 1.06989 -0.00000 0.00020 0.00017 0.00036 1.07025 D56 -0.99394 0.00001 0.00021 0.00023 0.00045 -0.99349 D57 -0.88286 -0.00000 -0.00004 0.00030 0.00026 -0.88260 D58 -3.03377 -0.00001 0.00013 0.00008 0.00022 -3.03355 D59 1.18559 -0.00000 0.00015 0.00015 0.00031 1.18589 D60 1.14185 0.00000 0.00001 0.00026 0.00028 1.14213 D61 -1.00906 -0.00001 0.00019 0.00005 0.00024 -1.00882 D62 -3.07289 0.00000 0.00020 0.00012 0.00033 -3.07256 D63 -3.08273 0.00001 0.00001 0.00019 0.00020 -3.08253 D64 -1.00303 0.00001 0.00002 0.00018 0.00021 -1.00283 D65 1.10607 0.00001 0.00001 0.00022 0.00023 1.10631 D66 -0.91359 -0.00000 -0.00015 0.00026 0.00011 -0.91348 D67 1.16611 -0.00000 -0.00014 0.00025 0.00011 1.16622 D68 -3.00797 -0.00000 -0.00015 0.00029 0.00014 -3.00783 D69 1.12522 -0.00000 -0.00021 0.00027 0.00006 1.12527 D70 -3.07827 -0.00000 -0.00020 0.00026 0.00006 -3.07821 D71 -0.96917 -0.00000 -0.00021 0.00030 0.00009 -0.96908 D72 -3.10752 0.00001 0.00045 0.00008 0.00053 -3.10698 D73 -0.99838 0.00001 0.00045 0.00004 0.00049 -0.99789 D74 1.09156 0.00001 0.00044 0.00007 0.00051 1.09207 D75 0.98746 -0.00000 0.00047 0.00002 0.00048 0.98794 D76 3.09660 -0.00001 0.00047 -0.00003 0.00044 3.09704 D77 -1.09665 -0.00000 0.00045 0.00000 0.00046 -1.09619 D78 -1.04380 0.00000 0.00050 0.00004 0.00054 -1.04326 D79 1.06534 -0.00000 0.00050 0.00000 0.00050 1.06584 D80 -3.12791 0.00000 0.00049 0.00003 0.00052 -3.12739 D81 1.08011 -0.00002 -0.00054 0.00005 -0.00049 1.07962 D82 -3.12124 -0.00001 -0.00050 0.00020 -0.00030 -3.12154 D83 -1.02352 -0.00001 -0.00048 0.00010 -0.00037 -1.02389 D84 -2.91043 0.00001 -0.00060 0.00020 -0.00041 -2.91084 D85 -0.82860 0.00002 -0.00057 0.00035 -0.00022 -0.82881 D86 1.26913 0.00001 -0.00054 0.00026 -0.00029 1.26884 D87 -0.94740 -0.00001 -0.00068 0.00002 -0.00067 -0.94807 D88 1.13443 -0.00000 -0.00065 0.00017 -0.00048 1.13395 D89 -3.05103 -0.00001 -0.00062 0.00007 -0.00055 -3.05158 D90 -1.07531 0.00001 -0.00027 0.00034 0.00007 -1.07524 D91 1.13969 -0.00000 -0.00025 0.00027 0.00002 1.13971 D92 -3.09705 0.00001 -0.00025 0.00035 0.00010 -3.09695 D93 2.99804 0.00000 -0.00050 0.00038 -0.00012 2.99793 D94 -1.07014 -0.00001 -0.00048 0.00031 -0.00017 -1.07031 D95 0.97631 0.00000 -0.00048 0.00039 -0.00009 0.97622 D96 1.02003 0.00000 -0.00060 0.00047 -0.00013 1.01990 D97 -3.04816 -0.00001 -0.00058 0.00040 -0.00018 -3.04834 D98 -1.00171 0.00000 -0.00058 0.00048 -0.00010 -1.00181 D99 -3.02128 0.00001 0.00061 0.00025 0.00086 -3.02042 D100 -0.92366 0.00002 0.00053 0.00033 0.00086 -0.92279 D101 1.17859 0.00002 0.00056 0.00033 0.00088 1.17947 D102 0.99094 -0.00000 0.00061 0.00020 0.00082 0.99176 D103 3.08856 -0.00000 0.00054 0.00029 0.00083 3.08939 D104 -1.09238 -0.00000 0.00056 0.00028 0.00085 -1.09153 D105 -1.01689 -0.00001 0.00057 0.00009 0.00066 -1.01623 D106 1.08073 -0.00000 0.00049 0.00017 0.00067 1.08140 D107 -3.10020 -0.00000 0.00052 0.00017 0.00069 -3.09952 D108 2.99176 0.00000 -0.00047 0.00006 -0.00041 2.99135 D109 -1.21306 -0.00000 -0.00043 -0.00008 -0.00051 -1.21357 D110 0.90734 0.00000 -0.00042 -0.00002 -0.00044 0.90690 D111 -1.05634 -0.00001 -0.00040 -0.00003 -0.00042 -1.05676 D112 1.02202 -0.00001 -0.00035 -0.00016 -0.00052 1.02150 D113 -3.14076 -0.00001 -0.00034 -0.00011 -0.00045 -3.14121 D114 0.95668 0.00000 -0.00040 0.00010 -0.00030 0.95637 D115 3.03504 -0.00000 -0.00036 -0.00003 -0.00039 3.03464 D116 -1.12775 0.00000 -0.00035 0.00002 -0.00033 -1.12808 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004319 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-1.681155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325752 -0.779025 -0.530633 2 6 0 -0.388497 0.114644 -1.549801 3 6 0 -1.811052 -0.364437 -1.854723 4 6 0 -2.600625 0.435230 -2.856666 5 6 0 -2.219932 1.557531 -3.501779 6 5 0 -3.125937 2.370237 -4.476557 7 6 0 -4.433705 1.709018 -5.129341 8 6 0 -5.697012 2.538896 -4.801497 9 1 0 -5.786784 2.722932 -3.724353 10 1 0 -5.681871 3.516757 -5.297796 11 1 0 -6.613055 2.025081 -5.113912 12 6 0 -4.243991 1.498231 -6.665953 13 6 0 -5.510004 0.969764 -7.361356 14 1 0 -5.314237 0.780106 -8.423968 15 1 0 -5.838483 0.023113 -6.911520 16 1 0 -6.344260 1.675643 -7.303316 17 6 0 -3.071188 0.544580 -6.954463 18 1 0 -2.917007 0.425169 -8.033706 19 1 0 -2.129058 0.895963 -6.519191 20 1 0 -3.269705 -0.450560 -6.535308 21 1 0 -4.006646 2.474651 -7.116111 22 1 0 -4.596392 0.703162 -4.711278 23 6 0 -2.699730 3.861780 -4.896215 24 6 0 -1.385697 3.803947 -5.718607 25 1 0 -1.514968 3.233657 -6.645483 26 1 0 -1.060309 4.814669 -6.001581 27 1 0 -0.563015 3.338099 -5.164616 28 6 0 -2.594902 4.939793 -3.767258 29 6 0 -3.940644 5.169556 -3.062472 30 1 0 -3.876110 6.011423 -2.362119 31 1 0 -4.739904 5.390949 -3.778787 32 1 0 -4.244511 4.286838 -2.484766 33 6 0 -1.493354 4.707544 -2.719849 34 1 0 -1.403778 5.586946 -2.070105 35 1 0 -1.719842 3.848634 -2.078961 36 1 0 -0.512506 4.538956 -3.177756 37 1 0 -2.339887 5.878792 -4.285426 38 1 0 -3.464726 4.257146 -5.582049 39 1 0 -1.221358 1.931167 -3.270904 40 1 0 -3.598602 0.035844 -3.045287 41 1 0 -1.779200 -1.408782 -2.207228 42 1 0 -2.392079 -0.411073 -0.918672 43 1 0 -0.422814 1.145349 -1.173217 44 1 0 0.192275 0.147111 -2.480959 45 1 0 1.339737 -0.417247 -0.327082 46 1 0 -0.215580 -0.806248 0.423149 47 1 0 0.407219 -1.810945 -0.893886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532155 0.000000 3 C 2.547750 1.531718 0.000000 4 C 3.930461 2.589244 1.505583 0.000000 5 C 4.557160 3.040772 2.563969 1.349318 0.000000 6 B 6.115743 4.598606 4.010159 2.577645 1.559336 7 C 7.070424 5.631948 4.679812 3.185556 2.751853 8 C 8.094600 6.680633 5.675694 4.218458 3.839587 9 H 7.734768 6.377566 5.369712 4.017222 3.759006 10 H 8.790399 7.324046 6.473149 4.994898 4.364547 11 H 8.775904 7.422788 6.276252 4.870562 4.702882 12 C 7.981891 6.553942 5.704091 4.282674 3.756638 13 C 9.152763 7.793281 6.766486 5.389105 5.105524 14 H 9.825736 8.482919 7.532413 6.203022 5.865752 15 H 8.908250 7.645832 6.476232 5.205325 5.203334 16 H 9.817519 8.426789 7.375572 5.943579 5.610322 17 C 7.386252 6.049136 5.331191 4.126176 3.697531 18 H 8.262062 6.966406 6.326645 5.186709 4.722978 19 H 6.685394 5.323049 4.842210 3.721390 3.090422 20 H 7.006519 5.785852 4.903361 3.842486 3.786390 21 H 8.527871 7.045881 6.368928 4.927373 4.134834 22 H 6.625871 5.296005 4.130108 2.737601 2.800071 23 C 7.053291 5.530037 5.282171 3.988838 2.735730 24 C 7.130761 5.655467 5.699645 4.584214 3.264454 25 H 7.541966 6.079733 5.998777 4.833734 3.631700 26 H 7.946184 6.508449 6.677064 5.607366 4.266460 27 H 6.262141 4.846442 5.120718 4.231446 2.946324 28 C 7.191024 5.750426 5.692720 4.595683 3.413323 29 C 7.745835 6.360665 6.051355 4.924617 4.024992 30 H 8.192690 6.898935 6.721123 5.741547 4.886604 31 H 8.618581 7.193227 6.738298 5.475945 4.595877 32 H 7.097105 5.757622 5.287063 4.204231 3.547161 33 C 6.180958 4.866667 5.155033 4.415590 3.325945 34 H 6.773982 5.589956 5.969190 5.347084 4.353388 35 H 5.291218 3.999396 4.220020 3.609977 2.742928 36 H 5.999238 4.715946 5.242127 4.615616 3.450969 37 H 8.095099 6.672104 6.720557 5.633978 4.393380 38 H 8.077595 6.548475 6.163329 4.772990 3.628354 39 H 4.153044 2.637349 2.760997 2.076488 1.090898 40 H 4.731601 3.542240 2.184720 1.091350 2.103484 41 H 2.763763 2.164969 1.102692 2.120587 3.266362 42 H 2.769940 2.165420 1.102705 2.124980 3.252303 43 H 2.162517 1.097882 2.161275 2.842733 2.970140 44 H 2.163173 1.097910 2.160365 2.832748 2.974912 45 H 1.095666 2.182829 3.501992 4.759408 5.162334 46 H 1.097033 2.184142 2.815925 4.241096 5.000994 47 H 1.097018 2.184327 2.817148 4.236146 5.004964 6 7 8 9 10 6 B 0.000000 7 C 1.604243 0.000000 8 C 2.597010 1.546650 0.000000 9 H 2.787528 2.198372 1.096433 0.000000 10 H 2.919203 2.203229 1.096702 1.765471 0.000000 11 H 3.561649 2.202204 1.095784 1.760850 1.768054 12 C 2.608427 1.562561 2.582722 3.540214 2.830866 13 C 3.995894 2.585886 3.008327 4.046974 3.282528 14 H 4.785313 3.534513 4.045017 5.107275 4.171015 15 H 4.335429 2.826984 3.286545 4.177288 3.851517 16 H 4.339428 2.894392 2.724562 3.770487 2.801887 17 C 3.078317 2.558014 3.937958 4.749031 4.288829 18 H 4.059587 3.519087 4.758513 5.664438 4.968661 19 H 2.709170 2.811429 4.287190 4.952564 4.580704 20 H 3.495142 2.827616 4.223123 4.930335 4.805163 21 H 2.784564 2.171596 2.866864 3.838562 2.683027 22 H 2.235279 1.101358 2.142294 2.543723 3.072229 23 C 1.607005 2.774058 3.277605 3.492869 3.028774 24 C 2.574227 3.745172 4.585726 4.951284 4.326277 25 H 2.836363 3.625222 4.623037 5.200217 4.388564 26 H 3.545104 4.667512 5.302675 5.648070 4.851673 27 H 2.824668 4.199689 5.208503 5.453489 5.123704 28 C 2.718036 3.959087 4.056728 3.886441 3.727863 29 C 3.240304 4.060835 3.609627 3.135647 3.280288 30 H 4.276896 5.145786 4.617866 4.039867 4.254683 31 H 3.495208 3.933748 3.177451 2.866572 2.589843 32 H 2.981913 3.697936 3.245351 2.522099 3.251488 33 C 3.348785 4.841743 5.167885 4.835417 5.060382 34 H 4.370820 5.794628 5.931523 5.490888 5.745064 35 H 3.148211 4.609537 4.994547 4.529298 5.115538 36 H 3.635965 5.214693 5.789289 5.604883 5.679947 37 H 3.600606 4.741654 4.763562 4.706947 4.215799 38 H 2.212988 2.763480 2.923140 3.346162 2.354721 39 H 2.296476 3.717836 4.769017 4.655708 5.149618 40 H 2.778729 2.800034 3.708486 3.531248 4.640104 41 H 4.609180 5.030488 6.137071 5.952601 7.003099 42 H 4.575235 5.137388 5.890775 5.405354 6.739979 43 H 4.440640 5.661792 6.551607 6.145668 7.091785 44 H 4.464889 5.554563 6.766774 6.627974 7.334486 45 H 6.703018 7.804827 8.847316 8.496439 9.459777 46 H 6.524367 7.412779 8.278467 7.790713 9.016537 47 H 6.542248 7.332378 8.452939 8.181275 9.211724 11 12 13 14 15 11 H 0.000000 12 C 2.880775 0.000000 13 C 2.716877 1.538067 0.000000 14 H 3.767408 2.179850 1.097014 0.000000 15 H 2.799863 2.186019 1.098362 1.770698 0.000000 16 H 2.233349 2.202007 1.094357 1.766011 1.772053 17 C 4.257268 1.538882 2.508818 2.691874 2.816326 18 H 4.974504 2.187030 2.733546 2.454586 3.155309 19 H 4.832799 2.203907 3.485037 3.713079 3.830878 20 H 4.396266 2.182679 2.778240 3.043302 2.639038 21 H 3.317270 1.101077 2.141242 2.508339 3.067169 22 H 2.444691 2.139410 2.815790 3.782233 2.616547 23 C 4.328390 3.332128 4.726343 5.364457 5.352438 24 C 5.554754 3.792577 5.266985 5.647656 5.961967 25 H 5.458650 3.234145 4.647365 4.859770 5.391767 26 H 6.277161 4.644996 6.035899 6.343624 6.827734 27 H 6.191088 4.380493 5.908247 6.304031 6.470809 28 C 5.143401 4.792315 6.097253 6.810487 6.676897 29 C 4.608460 5.153224 6.211404 7.063969 6.700958 30 H 5.563645 6.247177 7.285623 8.135164 7.772246 31 H 4.076803 4.871849 5.742363 6.570194 6.311463 32 H 4.199757 5.025799 6.032047 6.979657 6.349508 33 C 6.256076 5.782511 7.186659 7.909545 7.641607 34 H 7.006298 6.775413 8.134913 8.875189 8.605937 35 H 6.039852 5.739009 7.110339 7.911678 7.412924 36 H 6.876406 5.944536 7.430789 8.044147 7.918324 37 H 5.813556 5.336837 6.603752 7.209083 7.309276 38 H 3.887575 3.064917 4.260984 4.856646 5.032818 39 H 5.698762 4.566191 6.004047 6.680618 6.181634 40 H 4.162115 3.957818 4.811873 5.694518 4.468220 41 H 6.603512 5.865675 6.792747 7.479008 6.376399 42 H 6.430515 6.332950 7.289468 8.141706 6.926792 43 H 7.390676 6.700453 8.012702 8.754017 7.969755 44 H 7.534702 6.246612 7.550564 8.126605 7.484336 45 H 9.598208 8.661891 9.915834 10.548392 9.750671 46 H 8.922061 8.473140 9.580380 10.333649 9.279130 47 H 9.044775 8.117953 9.196415 9.805648 8.864789 16 17 18 19 20 16 H 0.000000 17 C 3.480518 0.000000 18 H 3.720647 1.096721 0.000000 19 H 4.357830 1.095692 1.770951 0.000000 20 H 3.816211 1.097909 1.771015 1.764783 0.000000 21 H 2.477479 2.150903 2.495930 2.524659 3.072014 22 H 3.274053 2.717218 3.733114 3.064875 2.533428 23 C 4.884253 3.921502 4.658471 3.428671 4.648416 24 C 5.623907 3.871910 4.372726 3.106427 4.724120 25 H 5.116856 3.122247 3.432271 2.420303 4.082241 26 H 6.282368 4.815110 5.181175 4.094679 5.734887 27 H 6.384402 4.159114 4.717851 3.201779 4.853751 28 C 6.100498 5.450048 6.219981 4.913522 6.096996 29 C 5.997462 6.106877 6.947676 5.787429 6.640516 30 H 7.021836 7.184977 8.018292 6.819190 7.716246 31 H 5.366541 6.029662 6.788687 5.876328 6.624434 32 H 5.869047 5.946375 6.889521 5.678887 6.308731 33 C 7.330204 6.144248 6.971557 5.419158 6.657266 34 H 8.191041 7.215446 8.031086 6.505822 7.737648 35 H 7.307600 6.042634 6.972253 5.348024 6.383116 36 H 7.695983 6.063448 6.803316 5.200944 6.615932 37 H 6.542868 6.009357 6.642640 5.464680 6.781388 38 H 4.233041 3.977630 4.581994 3.736281 4.807207 39 H 6.524551 4.348919 5.275181 3.528021 4.530417 40 H 5.325260 3.977265 5.049799 3.868769 3.539069 41 H 7.504902 5.293495 6.213359 4.901763 4.676758 42 H 7.793446 6.148596 7.183214 5.757025 5.684926 43 H 8.539488 6.387301 7.335255 5.617197 6.277239 44 H 8.265460 5.551613 6.370082 4.717699 5.364723 45 H 10.587343 8.018949 8.844297 7.217983 7.732408 46 H 10.169502 8.025484 8.962840 7.399663 7.607517 47 H 9.940803 7.374172 8.187046 6.738258 6.869939 21 22 23 24 25 21 H 0.000000 22 H 3.044535 0.000000 23 C 2.925764 3.688956 0.000000 24 C 3.254138 4.575822 1.551244 0.000000 25 H 2.646892 4.431673 2.204119 1.095920 0.000000 26 H 3.924126 5.574339 2.194888 1.098868 1.766614 27 H 4.051231 4.839064 2.216266 1.095777 1.763545 28 C 4.391442 4.779768 1.564495 2.561267 3.515869 29 C 4.868147 4.805959 2.571528 3.930356 4.740208 30 H 5.926739 5.849358 3.525120 4.726639 5.624783 31 H 4.492238 4.781787 2.783759 4.187145 4.824114 32 H 4.978952 4.233665 2.895188 4.343240 5.086371 33 C 5.534399 5.443319 2.628161 3.133789 4.193258 34 H 6.474834 6.404681 3.555642 4.060909 5.146301 35 H 5.700016 5.009754 2.982830 3.655226 4.612298 36 H 5.655175 5.808884 2.862799 2.785430 3.838471 37 H 4.730649 5.662183 2.137963 2.696195 3.639656 38 H 2.413362 3.830107 1.100864 2.132229 2.445400 39 H 4.778997 3.869565 2.924805 3.086351 3.629114 40 H 4.762970 2.053394 4.344156 5.122713 5.246804 41 H 6.643771 4.320549 5.988059 6.297394 6.428076 42 H 7.024420 4.525967 5.845748 6.466728 6.844687 43 H 7.066037 5.489277 5.140434 5.353117 5.958148 44 H 6.673306 5.311766 5.291117 5.132719 5.457536 45 H 9.112507 7.464189 7.450124 7.369872 7.835855 46 H 9.054111 6.916082 7.500475 7.768156 8.244683 47 H 8.750121 6.777119 7.606023 7.617053 7.888199 26 27 28 29 30 26 H 0.000000 27 H 1.768635 0.000000 28 C 2.713454 2.940510 0.000000 29 C 4.130452 4.379683 1.536404 0.000000 30 H 4.754644 5.096788 2.182728 1.096995 0.000000 31 H 4.337319 4.856039 2.191965 1.095873 1.771461 32 H 4.773441 4.651357 2.189143 1.097848 1.767754 33 C 3.311913 2.952591 1.537665 2.513976 2.739635 34 H 4.021304 3.916656 2.172075 2.755848 2.525446 35 H 4.093306 3.334690 2.192420 2.764796 3.067137 36 H 2.889652 2.322115 2.201035 3.487560 3.761284 37 H 2.390578 3.222634 1.102384 2.135663 2.465093 38 H 2.503610 3.072267 2.125104 2.721627 3.689806 39 H 3.974558 2.449289 3.344371 4.233807 4.951978 40 H 6.166018 4.960970 5.057407 5.145122 6.020902 41 H 7.324292 5.723472 6.588130 6.976949 7.712357 42 H 7.410665 5.952294 6.065257 6.175545 6.747914 43 H 6.097820 4.556213 5.083780 5.669097 6.084194 44 H 5.979117 4.237320 5.691460 6.530248 7.138350 45 H 8.082889 6.412863 7.484254 8.159482 8.524918 46 H 8.578195 6.965590 7.499178 7.857220 8.224223 47 H 8.493583 6.759670 7.927260 8.504944 9.038366 31 32 33 34 35 31 H 0.000000 32 H 1.771712 0.000000 33 C 3.482597 2.793050 0.000000 34 H 3.753364 3.151506 1.097059 0.000000 35 H 3.793273 2.594351 1.095336 1.766835 0.000000 36 H 4.354081 3.804164 1.095520 1.766223 1.772443 37 H 2.500951 3.066641 2.130604 2.422627 3.061779 38 H 2.482608 3.194074 3.504476 4.283646 3.934861 39 H 4.960665 3.912372 2.843574 3.852261 2.312119 40 H 5.524286 4.336166 5.134468 6.048385 4.359001 41 H 7.581022 6.212477 6.144423 7.007136 5.259315 42 H 6.881569 5.287204 5.500199 6.186984 4.465789 43 H 6.591766 5.118055 4.028320 4.636215 3.132156 44 H 7.314956 6.068149 4.867850 5.684012 4.185578 45 H 9.089083 7.613662 6.325758 6.827543 5.534242 46 H 8.748201 7.115321 6.474029 6.964271 5.494660 47 H 9.310360 7.832781 7.031146 7.706621 6.161138 36 37 38 39 40 36 H 0.000000 37 H 2.522185 0.000000 38 H 3.817806 2.361403 0.000000 39 H 2.704017 4.226595 3.972942 0.000000 40 H 5.460728 6.104289 4.926710 3.048679 0.000000 41 H 6.158086 7.598816 6.806846 3.549346 2.469718 42 H 5.756652 7.134435 6.685052 3.519897 2.485543 43 H 3.942435 5.980510 6.194700 2.378124 3.849841 44 H 4.502282 6.520745 6.315283 2.409404 3.834266 45 H 6.010082 8.297483 8.517481 4.554157 5.655185 46 H 6.451813 8.448262 8.500430 4.706492 4.917724 47 H 6.810521 8.842013 8.590260 4.722911 4.907724 41 42 43 44 45 41 H 0.000000 42 H 1.741098 0.000000 43 H 3.071245 2.522944 0.000000 44 H 2.526351 3.071026 1.756418 0.000000 45 H 3.774369 3.778422 2.502846 2.504866 0.000000 46 H 3.118789 2.587238 2.529834 3.083681 1.770079 47 H 2.582060 3.129908 3.083286 2.529622 1.770099 46 47 46 H 0.000000 47 H 1.769710 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.431677 -1.060209 -0.083646 2 6 0 3.959964 -0.650490 -0.200645 3 6 0 3.054889 -1.435613 0.753600 4 6 0 1.582969 -1.121834 0.711449 5 6 0 0.957096 -0.197395 -0.046412 6 5 0 -0.568859 0.116809 0.018881 7 6 0 -1.596266 -0.924039 0.678172 8 6 0 -2.393737 -0.263598 1.827077 9 1 0 -1.726910 0.217335 2.552481 10 1 0 -3.079726 0.507336 1.455815 11 1 0 -2.990780 -0.996680 2.381039 12 6 0 -2.528513 -1.550990 -0.407852 13 6 0 -3.607407 -2.472929 0.185161 14 1 0 -4.198631 -2.936589 -0.614159 15 1 0 -3.152448 -3.282289 0.771974 16 1 0 -4.303190 -1.936305 0.837493 17 6 0 -1.714039 -2.331264 -1.454733 18 1 0 -2.366123 -2.741147 -2.235489 19 1 0 -0.956629 -1.709191 -1.944525 20 1 0 -1.187430 -3.173045 -0.986233 21 1 0 -3.048145 -0.729429 -0.924951 22 1 0 -1.045455 -1.770057 1.118458 23 6 0 -1.129883 1.463237 -0.655544 24 6 0 -0.925606 1.387255 -2.191401 25 1 0 -1.481619 0.551505 -2.631187 26 1 0 -1.282977 2.306337 -2.676256 27 1 0 0.126259 1.257756 -2.469853 28 6 0 -0.614993 2.831880 -0.099353 29 6 0 -0.982413 3.028396 1.379471 30 1 0 -0.722453 4.039779 1.715512 31 1 0 -2.054819 2.883780 1.552591 32 1 0 -0.441674 2.321665 2.022436 33 6 0 0.881857 3.117649 -0.304751 34 1 0 1.107105 4.153337 -0.021641 35 1 0 1.506476 2.465513 0.315193 36 1 0 1.190591 2.990122 -1.348104 37 1 0 -1.160767 3.600926 -0.670273 38 1 0 -2.219173 1.496886 -0.499932 39 1 0 1.591899 0.393821 -0.707885 40 1 0 0.988043 -1.724410 1.399932 41 1 0 3.174428 -2.515914 0.567614 42 1 0 3.405431 -1.297764 1.789977 43 1 0 3.861125 0.423826 0.002880 44 1 0 3.617670 -0.800206 -1.233033 45 1 0 6.059842 -0.485686 -0.773438 46 1 0 5.812115 -0.892010 0.931470 47 1 0 5.568700 -2.123572 -0.315880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5030400 0.3113285 0.2360299 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1152.9218738208 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.90D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000100 0.000052 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) = -615.125198901 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0103 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 0.000002245 -0.000004882 0.000005381 2 6 0.000002281 0.000009349 -0.000004314 3 6 -0.000003285 -0.000006780 0.000004868 4 6 -0.000019302 -0.000004430 0.000004188 5 6 0.000029635 0.000011632 -0.000009910 6 5 0.000004880 0.000009543 0.000011819 7 6 -0.000009174 -0.000006754 -0.000006137 8 6 -0.000003100 0.000001142 0.000006640 9 1 0.000008675 -0.000003979 -0.000001848 10 1 -0.000002576 -0.000002006 0.000000459 11 1 0.000002489 -0.000001791 -0.000004631 12 6 0.000003650 0.000004851 -0.000005430 13 6 -0.000004633 -0.000002116 -0.000002973 14 1 0.000001122 -0.000001003 -0.000000806 15 1 -0.000000763 -0.000000012 -0.000003075 16 1 0.000004883 0.000000645 0.000000670 17 6 0.000016564 -0.000003811 0.000006582 18 1 -0.000001735 0.000001594 -0.000000309 19 1 -0.000006863 0.000005228 -0.000000482 20 1 -0.000002149 0.000003554 -0.000003554 21 1 0.000000927 -0.000003061 -0.000001132 22 1 -0.000004811 0.000001752 0.000004657 23 6 -0.000021591 0.000001315 0.000007917 24 6 -0.000008468 -0.000007819 0.000001296 25 1 0.000005626 -0.000000892 -0.000001485 26 1 0.000003657 0.000001174 -0.000001379 27 1 0.000002706 -0.000000809 -0.000000483 28 6 0.000017124 0.000010097 0.000000808 29 6 -0.000007493 0.000001100 -0.000004623 30 1 -0.000002770 -0.000000602 0.000002166 31 1 0.000000173 -0.000000648 0.000001477 32 1 0.000004294 -0.000004374 0.000000362 33 6 0.000002672 -0.000001070 -0.000003753 34 1 -0.000002343 -0.000000854 0.000001116 35 1 -0.000004072 0.000000335 -0.000000226 36 1 -0.000003170 0.000000742 0.000004051 37 1 -0.000002960 -0.000005548 -0.000002424 38 1 0.000002278 0.000001744 0.000004229 39 1 -0.000003153 -0.000007722 0.000001882 40 1 0.000001740 0.000003022 -0.000006075 41 1 0.000000012 0.000000258 -0.000002288 42 1 0.000002104 0.000001236 -0.000001738 43 1 -0.000000410 -0.000001049 0.000001682 44 1 -0.000002085 -0.000001654 0.000001091 45 1 -0.000001392 0.000000834 -0.000000845 46 1 -0.000000798 0.000001124 -0.000002122 47 1 -0.000000641 0.000001395 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029635 RMS 0.000005702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029519 RMS 0.000004515 Search for a local minimum. Step number 25 out of a maximum of 259 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 17 19 20 21 22 23 24 25 DE= -1.67D-07 DEPred=-1.68D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 4.85D-03 DXMaxT set to 8.16D-01 ITU= 0 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 -1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00181 0.00222 0.00227 0.00237 0.00238 Eigenvalues --- 0.00240 0.00250 0.00265 0.00285 0.00328 Eigenvalues --- 0.00360 0.00431 0.00637 0.01406 0.01565 Eigenvalues --- 0.01842 0.02111 0.03001 0.03161 0.03406 Eigenvalues --- 0.03429 0.03480 0.03718 0.04198 0.04538 Eigenvalues --- 0.04681 0.04731 0.04928 0.04994 0.05037 Eigenvalues --- 0.05062 0.05186 0.05226 0.05235 0.05282 Eigenvalues --- 0.05297 0.05343 0.05359 0.05372 0.05386 Eigenvalues --- 0.05391 0.05438 0.05459 0.05461 0.05480 Eigenvalues --- 0.05512 0.05628 0.05969 0.08263 0.10008 Eigenvalues --- 0.10462 0.12157 0.13291 0.13933 0.15086 Eigenvalues --- 0.15604 0.15724 0.15777 0.15969 0.15988 Eigenvalues --- 0.15997 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16010 0.16011 0.16020 0.16023 0.16026 Eigenvalues --- 0.16031 0.16071 0.16128 0.16138 0.16169 Eigenvalues --- 0.16513 0.16687 0.17257 0.18022 0.18755 Eigenvalues --- 0.19386 0.20110 0.20966 0.21404 0.21850 Eigenvalues --- 0.21929 0.22778 0.25370 0.26204 0.27146 Eigenvalues --- 0.27932 0.28190 0.28371 0.28512 0.28526 Eigenvalues --- 0.28548 0.28580 0.28689 0.29898 0.30490 Eigenvalues --- 0.31613 0.33166 0.33668 0.34444 0.34700 Eigenvalues --- 0.34721 0.34780 0.34798 0.34809 0.34811 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34815 Eigenvalues --- 0.34818 0.34826 0.34833 0.34835 0.34864 Eigenvalues --- 0.34870 0.34973 0.34985 0.35079 0.35089 Eigenvalues --- 0.35402 0.35518 0.37115 0.39771 0.64580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 RFO step: Lambda=-4.02091263D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12642 -0.01407 -0.12259 -0.00102 0.02202 RFO-DIIS coefs: -0.00722 -0.00354 Iteration 1 RMS(Cart)= 0.00034053 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89535 0.00000 0.00000 0.00001 0.00001 2.89536 R2 2.07051 -0.00000 -0.00000 -0.00000 -0.00000 2.07051 R3 2.07309 -0.00000 -0.00000 -0.00000 -0.00001 2.07309 R4 2.07306 -0.00000 -0.00000 -0.00000 -0.00000 2.07306 R5 2.89453 0.00000 0.00000 0.00001 0.00001 2.89454 R6 2.07470 -0.00000 -0.00000 0.00000 -0.00000 2.07469 R7 2.07475 -0.00000 -0.00000 -0.00000 -0.00001 2.07474 R8 2.84514 -0.00000 0.00001 -0.00000 0.00001 2.84515 R9 2.08379 0.00000 -0.00001 0.00001 -0.00000 2.08378 R10 2.08381 -0.00000 0.00000 -0.00001 -0.00001 2.08380 R11 2.54984 0.00000 -0.00000 0.00001 0.00001 2.54985 R12 2.06235 -0.00000 -0.00001 0.00000 -0.00001 2.06234 R13 2.94672 -0.00000 -0.00001 0.00000 -0.00000 2.94672 R14 2.06150 -0.00001 -0.00003 0.00001 -0.00002 2.06147 R15 3.03158 0.00001 0.00004 0.00002 0.00006 3.03164 R16 3.03680 -0.00001 0.00004 -0.00006 -0.00002 3.03678 R17 2.92274 -0.00001 -0.00004 0.00003 -0.00001 2.92273 R18 2.95281 0.00001 0.00003 -0.00001 0.00002 2.95283 R19 2.08127 0.00000 -0.00001 0.00001 -0.00000 2.08126 R20 2.07196 -0.00000 -0.00000 -0.00000 -0.00001 2.07195 R21 2.07247 -0.00000 -0.00002 0.00001 -0.00001 2.07246 R22 2.07073 -0.00000 -0.00000 0.00001 0.00000 2.07073 R23 2.90653 0.00000 -0.00001 0.00002 0.00001 2.90654 R24 2.90806 -0.00000 0.00000 0.00000 0.00001 2.90807 R25 2.08073 -0.00000 -0.00002 0.00000 -0.00001 2.08072 R26 2.07306 0.00000 -0.00000 0.00001 0.00000 2.07306 R27 2.07560 -0.00000 -0.00000 0.00000 -0.00000 2.07560 R28 2.06803 -0.00000 -0.00000 -0.00001 -0.00001 2.06803 R29 2.07250 -0.00000 -0.00000 0.00000 0.00000 2.07250 R30 2.07056 -0.00001 -0.00000 -0.00002 -0.00002 2.07053 R31 2.07475 -0.00000 -0.00000 -0.00001 -0.00001 2.07474 R32 2.93143 0.00001 -0.00005 0.00006 0.00001 2.93144 R33 2.95647 -0.00000 0.00009 -0.00007 0.00002 2.95648 R34 2.08033 -0.00000 -0.00000 -0.00001 -0.00001 2.08032 R35 2.07099 0.00000 0.00001 -0.00001 0.00000 2.07099 R36 2.07656 0.00000 -0.00001 0.00002 0.00000 2.07656 R37 2.07072 0.00000 -0.00001 0.00002 0.00001 2.07072 R38 2.90338 0.00000 -0.00003 0.00003 0.00000 2.90339 R39 2.90577 -0.00000 0.00001 -0.00003 -0.00002 2.90575 R40 2.08320 -0.00000 -0.00001 -0.00000 -0.00001 2.08319 R41 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 R42 2.07090 -0.00000 0.00001 -0.00001 -0.00000 2.07090 R43 2.07463 0.00000 -0.00001 0.00001 0.00000 2.07464 R44 2.07314 -0.00000 -0.00000 -0.00000 -0.00000 2.07314 R45 2.06988 -0.00000 -0.00001 0.00001 -0.00000 2.06988 R46 2.07023 -0.00000 -0.00001 -0.00000 -0.00001 2.07022 A1 1.94164 -0.00000 -0.00000 -0.00001 -0.00001 1.94164 A2 1.94203 -0.00000 -0.00000 -0.00001 -0.00001 1.94202 A3 1.94231 -0.00000 -0.00001 -0.00001 -0.00001 1.94229 A4 1.87899 0.00000 0.00001 0.00001 0.00001 1.87900 A5 1.87904 0.00000 0.00000 0.00001 0.00001 1.87905 A6 1.87674 0.00000 0.00001 0.00001 0.00002 1.87675 A7 1.96377 -0.00000 -0.00000 -0.00000 -0.00000 1.96376 A8 1.91133 -0.00000 -0.00000 -0.00000 -0.00001 1.91133 A9 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A10 1.91016 0.00000 0.00001 0.00000 0.00001 1.91017 A11 1.90889 -0.00000 -0.00002 -0.00000 -0.00002 1.90888 A12 1.85426 0.00000 0.00001 0.00001 0.00002 1.85429 A13 2.04138 -0.00001 -0.00001 -0.00003 -0.00004 2.04134 A14 1.91032 0.00000 -0.00000 0.00001 0.00001 1.91033 A15 1.91092 0.00000 0.00001 -0.00001 0.00000 1.91092 A16 1.88120 0.00000 0.00001 -0.00001 -0.00000 1.88119 A17 1.88709 0.00000 -0.00001 0.00003 0.00002 1.88710 A18 1.81989 -0.00000 0.00001 0.00002 0.00003 1.81992 A19 2.22936 -0.00001 -0.00001 -0.00002 -0.00002 2.22934 A20 1.98254 0.00001 0.00003 0.00002 0.00005 1.98259 A21 2.07117 -0.00000 -0.00003 -0.00000 -0.00003 2.07114 A22 2.17541 -0.00003 -0.00009 -0.00006 -0.00016 2.17526 A23 2.02857 0.00001 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0.00004 0.00004 1.88784 A61 1.92996 0.00001 -0.00002 0.00002 0.00000 1.92996 A62 1.84601 0.00000 0.00005 -0.00000 0.00005 1.84606 A63 1.82209 -0.00001 -0.00006 0.00002 -0.00004 1.82205 A64 1.94750 0.00001 0.00008 -0.00000 0.00008 1.94758 A65 1.93164 0.00000 0.00001 0.00002 0.00003 1.93166 A66 1.96469 0.00000 -0.00005 0.00004 -0.00001 1.96468 A67 1.87106 -0.00000 0.00002 -0.00004 -0.00002 1.87104 A68 1.87017 -0.00000 -0.00006 0.00001 -0.00005 1.87011 A69 1.87434 -0.00000 0.00000 -0.00003 -0.00002 1.87432 A70 1.95560 -0.00001 0.00000 -0.00010 -0.00010 1.95550 A71 2.02135 0.00001 0.00003 -0.00000 0.00003 2.02138 A72 1.83717 -0.00000 -0.00005 0.00004 -0.00002 1.83715 A73 1.91516 -0.00000 -0.00003 -0.00001 -0.00004 1.91512 A74 1.86592 0.00000 0.00001 0.00005 0.00006 1.86599 A75 1.85784 0.00000 0.00004 0.00005 0.00008 1.85792 A76 1.93489 0.00000 -0.00001 0.00005 0.00004 1.93493 A77 1.94894 0.00000 0.00002 -0.00000 0.00002 1.94896 A78 1.94291 -0.00001 -0.00000 -0.00006 -0.00007 1.94284 A79 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-2.99614 -0.00000 -0.00024 0.00004 -0.00020 -2.99634 D48 -3.08885 0.00000 -0.00014 -0.00005 -0.00019 -3.08904 D49 -0.99526 0.00000 -0.00014 -0.00005 -0.00019 -0.99545 D50 1.10864 0.00000 -0.00014 -0.00004 -0.00018 1.10847 D51 1.18276 -0.00000 -0.00016 -0.00007 -0.00023 1.18253 D52 -3.00683 -0.00000 -0.00016 -0.00007 -0.00023 -3.00707 D53 -0.90293 -0.00000 -0.00016 -0.00007 -0.00022 -0.90316 D54 -3.06198 -0.00000 0.00001 0.00006 0.00007 -3.06192 D55 1.07025 -0.00001 -0.00001 0.00003 0.00002 1.07027 D56 -0.99349 -0.00000 0.00003 0.00005 0.00008 -0.99341 D57 -0.88260 0.00000 0.00003 0.00001 0.00004 -0.88256 D58 -3.03355 -0.00000 0.00001 -0.00002 -0.00000 -3.03355 D59 1.18589 0.00000 0.00005 0.00001 0.00005 1.18595 D60 1.14213 0.00000 0.00003 0.00000 0.00003 1.14216 D61 -1.00882 -0.00000 0.00001 -0.00002 -0.00001 -1.00883 D62 -3.07256 0.00000 0.00005 -0.00000 0.00005 -3.07252 D63 -3.08253 0.00000 0.00009 -0.00002 0.00007 -3.08246 D64 -1.00283 0.00000 0.00008 -0.00000 0.00008 -1.00274 D65 1.10631 0.00000 0.00010 -0.00002 0.00009 1.10639 D66 -0.91348 -0.00000 0.00007 0.00000 0.00007 -0.91341 D67 1.16622 -0.00000 0.00006 0.00002 0.00008 1.16631 D68 -3.00783 -0.00000 0.00008 0.00001 0.00009 -3.00774 D69 1.12527 -0.00000 0.00005 -0.00001 0.00004 1.12531 D70 -3.07821 -0.00000 0.00004 0.00001 0.00005 -3.07816 D71 -0.96908 -0.00000 0.00006 -0.00000 0.00006 -0.96902 D72 -3.10698 0.00000 0.00022 -0.00008 0.00014 -3.10684 D73 -0.99789 0.00000 0.00019 -0.00005 0.00013 -0.99775 D74 1.09207 0.00000 0.00021 -0.00005 0.00016 1.09223 D75 0.98794 -0.00000 0.00019 -0.00009 0.00010 0.98805 D76 3.09704 -0.00000 0.00016 -0.00007 0.00009 3.09713 D77 -1.09619 -0.00000 0.00018 -0.00006 0.00012 -1.09608 D78 -1.04326 -0.00000 0.00022 -0.00010 0.00012 -1.04314 D79 1.06584 -0.00000 0.00018 -0.00007 0.00011 1.06595 D80 -3.12739 0.00000 0.00021 -0.00007 0.00013 -3.12726 D81 1.07962 -0.00000 -0.00007 -0.00000 -0.00007 1.07955 D82 -3.12154 -0.00000 0.00002 -0.00004 -0.00003 -3.12157 D83 -1.02389 -0.00000 -0.00001 -0.00004 -0.00005 -1.02394 D84 -2.91084 0.00000 -0.00008 0.00001 -0.00007 -2.91091 D85 -0.82881 0.00000 0.00001 -0.00003 -0.00003 -0.82884 D86 1.26884 0.00000 -0.00002 -0.00003 -0.00005 1.26879 D87 -0.94807 -0.00000 -0.00013 0.00004 -0.00009 -0.94816 D88 1.13395 0.00000 -0.00005 0.00000 -0.00005 1.13391 D89 -3.05158 0.00000 -0.00008 0.00001 -0.00007 -3.05165 D90 -1.07524 -0.00000 0.00011 -0.00007 0.00004 -1.07520 D91 1.13971 -0.00001 0.00010 -0.00019 -0.00009 1.13962 D92 -3.09695 -0.00000 0.00012 -0.00010 0.00002 -3.09693 D93 2.99793 0.00001 0.00005 0.00007 0.00012 2.99805 D94 -1.07031 0.00000 0.00004 -0.00004 -0.00000 -1.07031 D95 0.97622 0.00001 0.00006 0.00004 0.00011 0.97633 D96 1.01990 0.00000 0.00003 0.00005 0.00009 1.01999 D97 -3.04834 -0.00000 0.00002 -0.00006 -0.00004 -3.04838 D98 -1.00181 0.00000 0.00005 0.00002 0.00007 -1.00174 D99 -3.02042 0.00000 0.00002 -0.00006 -0.00004 -3.02046 D100 -0.92279 0.00000 0.00004 -0.00003 0.00001 -0.92278 D101 1.17947 0.00000 0.00004 -0.00005 -0.00001 1.17946 D102 0.99176 -0.00000 0.00000 0.00004 0.00004 0.99180 D103 3.08939 0.00000 0.00002 0.00007 0.00009 3.08948 D104 -1.09153 0.00000 0.00002 0.00004 0.00006 -1.09147 D105 -1.01623 -0.00000 -0.00004 -0.00004 -0.00007 -1.01630 D106 1.08140 -0.00000 -0.00001 -0.00001 -0.00002 1.08138 D107 -3.09952 -0.00000 -0.00001 -0.00003 -0.00005 -3.09957 D108 2.99135 0.00000 -0.00002 0.00013 0.00011 2.99146 D109 -1.21357 0.00000 -0.00006 0.00012 0.00006 -1.21351 D110 0.90690 0.00000 -0.00004 0.00012 0.00008 0.90698 D111 -1.05676 -0.00000 -0.00002 -0.00002 -0.00004 -1.05681 D112 1.02150 -0.00000 -0.00006 -0.00004 -0.00009 1.02141 D113 -3.14121 -0.00000 -0.00004 -0.00004 -0.00007 -3.14129 D114 0.95637 0.00000 0.00000 0.00005 0.00006 0.95643 D115 3.03464 -0.00000 -0.00004 0.00004 0.00000 3.03464 D116 -1.12808 0.00000 -0.00002 0.00004 0.00002 -1.12805 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001558 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.969238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,45) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,46) 1.097 -DE/DX = 0.0 ! ! R4 R(1,47) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R6 R(2,43) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,44) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5056 -DE/DX = 0.0 ! ! R9 R(3,41) 1.1027 -DE/DX = 0.0 ! ! R10 R(3,42) 1.1027 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3493 -DE/DX = 0.0 ! ! R12 R(4,40) 1.0913 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5593 -DE/DX = 0.0 ! ! R14 R(5,39) 1.0909 -DE/DX = 0.0 ! ! R15 R(6,7) 1.6042 -DE/DX = 0.0 ! ! R16 R(6,23) 1.607 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5466 -DE/DX = 0.0 ! ! R18 R(7,12) 1.5626 -DE/DX = 0.0 ! ! R19 R(7,22) 1.1014 -DE/DX = 0.0 ! ! R20 R(8,9) 1.0964 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0967 -DE/DX = 0.0 ! ! R22 R(8,11) 1.0958 -DE/DX = 0.0 ! ! R23 R(12,13) 1.5381 -DE/DX = 0.0 ! ! R24 R(12,17) 1.5389 -DE/DX = 0.0 ! ! R25 R(12,21) 1.1011 -DE/DX = 0.0 ! ! R26 R(13,14) 1.097 -DE/DX = 0.0 ! ! R27 R(13,15) 1.0984 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0944 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0967 -DE/DX = 0.0 ! ! R30 R(17,19) 1.0957 -DE/DX = 0.0 ! ! R31 R(17,20) 1.0979 -DE/DX = 0.0 ! ! R32 R(23,24) 1.5512 -DE/DX = 0.0 ! ! R33 R(23,28) 1.5645 -DE/DX = 0.0 ! ! R34 R(23,38) 1.1009 -DE/DX = 0.0 ! ! R35 R(24,25) 1.0959 -DE/DX = 0.0 ! ! R36 R(24,26) 1.0989 -DE/DX = 0.0 ! ! R37 R(24,27) 1.0958 -DE/DX = 0.0 ! ! R38 R(28,29) 1.5364 -DE/DX = 0.0 ! ! R39 R(28,33) 1.5377 -DE/DX = 0.0 ! ! R40 R(28,37) 1.1024 -DE/DX = 0.0 ! ! R41 R(29,30) 1.097 -DE/DX = 0.0 ! ! R42 R(29,31) 1.0959 -DE/DX = 0.0 ! ! R43 R(29,32) 1.0978 -DE/DX = 0.0 ! ! R44 R(33,34) 1.0971 -DE/DX = 0.0 ! ! R45 R(33,35) 1.0953 -DE/DX = 0.0 ! ! R46 R(33,36) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,45) 111.248 -DE/DX = 0.0 ! ! A2 A(2,1,46) 111.2702 -DE/DX = 0.0 ! ! A3 A(2,1,47) 111.2859 -DE/DX = 0.0 ! ! A4 A(45,1,46) 107.6582 -DE/DX = 0.0 ! ! A5 A(45,1,47) 107.6611 -DE/DX = 0.0 ! ! A6 A(46,1,47) 107.5291 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5157 -DE/DX = 0.0 ! ! A8 A(1,2,43) 109.5113 -DE/DX = 0.0 ! ! A9 A(1,2,44) 109.5609 -DE/DX = 0.0 ! ! A10 A(3,2,43) 109.4442 -DE/DX = 0.0 ! ! A11 A(3,2,44) 109.3716 -DE/DX = 0.0 ! ! A12 A(43,2,44) 106.2414 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9626 -DE/DX = 0.0 ! ! A14 A(2,3,41) 109.4531 -DE/DX = 0.0 ! ! A15 A(2,3,42) 109.4875 -DE/DX = 0.0 ! ! A16 A(4,3,41) 107.7846 -DE/DX = 0.0 ! ! A17 A(4,3,42) 108.1221 -DE/DX = 0.0 ! ! A18 A(41,3,42) 104.2722 -DE/DX = 0.0 ! ! A19 A(3,4,5) 127.733 -DE/DX = 0.0 ! ! A20 A(3,4,40) 113.5911 -DE/DX = 0.0 ! ! A21 A(5,4,40) 118.6692 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.642 -DE/DX = 0.0 ! ! A23 A(4,5,39) 116.2286 -DE/DX = 0.0 ! ! A24 A(6,5,39) 119.0543 -DE/DX = 0.0 ! ! A25 A(5,6,7) 120.8769 -DE/DX = 0.0 ! ! A26 A(5,6,23) 119.5307 -DE/DX = 0.0 ! ! A27 A(7,6,23) 119.5048 -DE/DX = 0.0 ! ! A28 A(6,7,8) 111.0046 -DE/DX = 0.0 ! ! A29 A(6,7,12) 110.9026 -DE/DX = 0.0 ! ! A30 A(6,7,22) 110.0223 -DE/DX = 0.0 ! ! A31 A(8,7,12) 112.3338 -DE/DX = 0.0 ! ! A32 A(8,7,22) 106.7934 -DE/DX = 0.0 ! ! A33 A(12,7,22) 105.5463 -DE/DX = 0.0 ! ! A34 A(7,8,9) 111.4187 -DE/DX = 0.0 ! ! A35 A(7,8,10) 111.7909 -DE/DX = 0.0 ! ! A36 A(7,8,11) 111.7645 -DE/DX = 0.0 ! ! A37 A(9,8,10) 107.2203 -DE/DX = 0.0 ! ! A38 A(9,8,11) 106.8789 -DE/DX = 0.0 ! ! A39 A(10,8,11) 107.4942 -DE/DX = 0.0 ! ! A40 A(7,12,13) 113.0188 -DE/DX = 0.0 ! ! A41 A(7,12,17) 111.1305 -DE/DX = 0.0 ! ! A42 A(7,12,21) 107.9743 -DE/DX = 0.0 ! ! A43 A(13,12,17) 109.2458 -DE/DX = 0.0 ! ! A44 A(13,12,21) 107.2941 -DE/DX = 0.0 ! ! A45 A(17,12,21) 107.9759 -DE/DX = 0.0 ! ! A46 A(12,13,14) 110.5155 -DE/DX = 0.0 ! ! A47 A(12,13,15) 110.9239 -DE/DX = 0.0 ! ! A48 A(12,13,16) 112.4504 -DE/DX = 0.0 ! ! A49 A(14,13,15) 107.522 -DE/DX = 0.0 ! ! A50 A(14,13,16) 107.3932 -DE/DX = 0.0 ! ! A51 A(15,13,16) 107.8316 -DE/DX = 0.0 ! ! A52 A(12,17,18) 111.0453 -DE/DX = 0.0 ! ! A53 A(12,17,19) 112.4631 -DE/DX = 0.0 ! ! A54 A(12,17,20) 110.6293 -DE/DX = 0.0 ! ! A55 A(18,17,19) 107.756 -DE/DX = 0.0 ! ! A56 A(18,17,20) 107.6032 -DE/DX = 0.0 ! ! A57 A(19,17,20) 107.1267 -DE/DX = 0.0 ! ! A58 A(6,23,24) 109.178 -DE/DX = 0.0 ! ! A59 A(6,23,28) 117.9609 -DE/DX = 0.0 ! ! A60 A(6,23,38) 108.1634 -DE/DX = 0.0 ! ! A61 A(24,23,28) 110.5786 -DE/DX = 0.0 ! ! A62 A(24,23,38) 105.7685 -DE/DX = 0.0 ! ! A63 A(28,23,38) 104.398 -DE/DX = 0.0 ! ! A64 A(23,24,25) 111.5835 -DE/DX = 0.0 ! ! A65 A(23,24,26) 110.6747 -DE/DX = 0.0 ! ! A66 A(23,24,27) 112.5687 -DE/DX = 0.0 ! ! A67 A(25,24,26) 107.2037 -DE/DX = 0.0 ! ! A68 A(25,24,27) 107.1526 -DE/DX = 0.0 ! ! A69 A(26,24,27) 107.3919 -DE/DX = 0.0 ! ! A70 A(23,28,29) 112.0475 -DE/DX = 0.0 ! ! A71 A(23,28,33) 115.8149 -DE/DX = 0.0 ! ! A72 A(23,28,37) 105.2621 -DE/DX = 0.0 ! ! A73 A(29,28,33) 109.7305 -DE/DX = 0.0 ! ! A74 A(29,28,37) 106.9095 -DE/DX = 0.0 ! ! A75 A(33,28,37) 106.4461 -DE/DX = 0.0 ! ! A76 A(28,29,30) 110.8609 -DE/DX = 0.0 ! ! A77 A(28,29,31) 111.6661 -DE/DX = 0.0 ! ! A78 A(28,29,32) 111.3204 -DE/DX = 0.0 ! ! A79 A(30,29,31) 107.7686 -DE/DX = 0.0 ! ! A80 A(30,29,32) 107.3001 -DE/DX = 0.0 ! ! A81 A(31,29,32) 107.7298 -DE/DX = 0.0 ! ! A82 A(28,33,34) 109.9285 -DE/DX = 0.0 ! ! A83 A(28,33,35) 111.6457 -DE/DX = 0.0 ! ! A84 A(28,33,36) 112.3286 -DE/DX = 0.0 ! ! A85 A(34,33,35) 107.393 -DE/DX = 0.0 ! ! A86 A(34,33,36) 107.326 -DE/DX = 0.0 ! ! A87 A(35,33,36) 108.0003 -DE/DX = 0.0 ! ! D1 D(45,1,2,3) -179.929 -DE/DX = 0.0 ! ! D2 D(45,1,2,43) -57.9777 -DE/DX = 0.0 ! ! D3 D(45,1,2,44) 58.1773 -DE/DX = 0.0 ! ! D4 D(46,1,2,3) -59.8877 -DE/DX = 0.0 ! ! D5 D(46,1,2,43) 62.0635 -DE/DX = 0.0 ! ! D6 D(46,1,2,44) 178.2186 -DE/DX = 0.0 ! ! D7 D(47,1,2,3) 60.0155 -DE/DX = 0.0 ! ! D8 D(47,1,2,43) -178.0333 -DE/DX = 0.0 ! ! D9 D(47,1,2,44) -61.8782 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.395 -DE/DX = 0.0 ! ! D11 D(1,2,3,41) -56.4995 -DE/DX = 0.0 ! ! D12 D(1,2,3,42) 57.2243 -DE/DX = 0.0 ! ! D13 D(43,2,3,4) 58.6157 -DE/DX = 0.0 ! ! D14 D(43,2,3,41) -178.4888 -DE/DX = 0.0 ! ! D15 D(43,2,3,42) -64.7649 -DE/DX = 0.0 ! ! D16 D(44,2,3,4) -57.394 -DE/DX = 0.0 ! ! D17 D(44,2,3,41) 65.5015 -DE/DX = 0.0 ! ! D18 D(44,2,3,42) 179.2253 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.9851 -DE/DX = 0.0 ! ! D20 D(2,3,4,40) 178.9789 -DE/DX = 0.0 ! ! D21 D(41,3,4,5) -125.7357 -DE/DX = 0.0 ! ! D22 D(41,3,4,40) 55.2284 -DE/DX = 0.0 ! ! D23 D(42,3,4,5) 122.0919 -DE/DX = 0.0 ! ! D24 D(42,3,4,40) -56.944 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -176.8067 -DE/DX = 0.0 ! ! D26 D(3,4,5,39) 0.0012 -DE/DX = 0.0 ! ! D27 D(40,4,5,6) 2.1863 -DE/DX = 0.0 ! ! D28 D(40,4,5,39) 178.9942 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -18.4048 -DE/DX = 0.0 ! ! D30 D(4,5,6,23) 165.0133 -DE/DX = 0.0 ! ! D31 D(39,5,6,7) 164.8709 -DE/DX = 0.0 ! ! D32 D(39,5,6,23) -11.711 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 123.1179 -DE/DX = 0.0 ! ! D34 D(5,6,7,12) -111.2651 -DE/DX = 0.0 ! ! D35 D(5,6,7,22) 5.1281 -DE/DX = 0.0 ! ! D36 D(23,6,7,8) -60.2993 -DE/DX = 0.0 ! ! D37 D(23,6,7,12) 65.3177 -DE/DX = 0.0 ! ! D38 D(23,6,7,22) -178.2891 -DE/DX = 0.0 ! ! D39 D(5,6,23,24) 65.3994 -DE/DX = 0.0 ! ! D40 D(5,6,23,28) -61.8982 -DE/DX = 0.0 ! ! D41 D(5,6,23,38) -179.9608 -DE/DX = 0.0 ! ! D42 D(7,6,23,24) -111.2299 -DE/DX = 0.0 ! ! D43 D(7,6,23,28) 121.4725 -DE/DX = 0.0 ! ! D44 D(7,6,23,38) 3.41 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) -52.1647 -DE/DX = 0.0 ! ! D46 D(6,7,8,10) 67.7893 -DE/DX = 0.0 ! ! D47 D(6,7,8,11) -171.6661 -DE/DX = 0.0 ! ! D48 D(12,7,8,9) -176.9781 -DE/DX = 0.0 ! ! D49 D(12,7,8,10) -57.024 -DE/DX = 0.0 ! ! D50 D(12,7,8,11) 63.5205 -DE/DX = 0.0 ! ! D51 D(22,7,8,9) 67.7672 -DE/DX = 0.0 ! ! D52 D(22,7,8,10) -172.2788 -DE/DX = 0.0 ! ! D53 D(22,7,8,11) -51.7342 -DE/DX = 0.0 ! ! D54 D(6,7,12,13) -175.4387 -DE/DX = 0.0 ! ! D55 D(6,7,12,17) 61.3208 -DE/DX = 0.0 ! ! D56 D(6,7,12,21) -56.9229 -DE/DX = 0.0 ! ! D57 D(8,7,12,13) -50.5692 -DE/DX = 0.0 ! ! D58 D(8,7,12,17) -173.8097 -DE/DX = 0.0 ! ! D59 D(8,7,12,21) 67.9467 -DE/DX = 0.0 ! ! D60 D(22,7,12,13) 65.4392 -DE/DX = 0.0 ! ! D61 D(22,7,12,17) -57.8013 -DE/DX = 0.0 ! ! D62 D(22,7,12,21) -176.045 -DE/DX = 0.0 ! ! D63 D(7,12,13,14) -176.6159 -DE/DX = 0.0 ! ! D64 D(7,12,13,15) -57.4577 -DE/DX = 0.0 ! ! D65 D(7,12,13,16) 63.3867 -DE/DX = 0.0 ! ! D66 D(17,12,13,14) -52.3386 -DE/DX = 0.0 ! ! D67 D(17,12,13,15) 66.8196 -DE/DX = 0.0 ! ! D68 D(17,12,13,16) -172.336 -DE/DX = 0.0 ! ! D69 D(21,12,13,14) 64.4735 -DE/DX = 0.0 ! ! D70 D(21,12,13,15) -176.3683 -DE/DX = 0.0 ! ! D71 D(21,12,13,16) -55.5239 -DE/DX = 0.0 ! ! D72 D(7,12,17,18) -178.0169 -DE/DX = 0.0 ! ! D73 D(7,12,17,19) -57.1747 -DE/DX = 0.0 ! ! D74 D(7,12,17,20) 62.5708 -DE/DX = 0.0 ! ! D75 D(13,12,17,18) 56.605 -DE/DX = 0.0 ! ! D76 D(13,12,17,19) 177.4473 -DE/DX = 0.0 ! ! D77 D(13,12,17,20) -62.8072 -DE/DX = 0.0 ! ! D78 D(21,12,17,18) -59.7742 -DE/DX = 0.0 ! ! D79 D(21,12,17,19) 61.068 -DE/DX = 0.0 ! ! D80 D(21,12,17,20) -179.1864 -DE/DX = 0.0 ! ! D81 D(6,23,24,25) 61.8576 -DE/DX = 0.0 ! ! D82 D(6,23,24,26) -178.8512 -DE/DX = 0.0 ! ! D83 D(6,23,24,27) -58.6648 -DE/DX = 0.0 ! ! D84 D(28,23,24,25) -166.7787 -DE/DX = 0.0 ! ! D85 D(28,23,24,26) -47.4874 -DE/DX = 0.0 ! ! D86 D(28,23,24,27) 72.699 -DE/DX = 0.0 ! ! D87 D(38,23,24,25) -54.3205 -DE/DX = 0.0 ! ! D88 D(38,23,24,26) 64.9708 -DE/DX = 0.0 ! ! D89 D(38,23,24,27) -174.8428 -DE/DX = 0.0 ! ! D90 D(6,23,28,29) -61.6067 -DE/DX = 0.0 ! ! D91 D(6,23,28,33) 65.3004 -DE/DX = 0.0 ! ! D92 D(6,23,28,37) -177.4421 -DE/DX = 0.0 ! ! D93 D(24,23,28,29) 171.7687 -DE/DX = 0.0 ! ! D94 D(24,23,28,33) -61.3241 -DE/DX = 0.0 ! ! D95 D(24,23,28,37) 55.9333 -DE/DX = 0.0 ! ! D96 D(38,23,28,29) 58.4359 -DE/DX = 0.0 ! ! D97 D(38,23,28,33) -174.6569 -DE/DX = 0.0 ! ! D98 D(38,23,28,37) -57.3995 -DE/DX = 0.0 ! ! D99 D(23,28,29,30) -173.0574 -DE/DX = 0.0 ! ! D100 D(23,28,29,31) -52.8722 -DE/DX = 0.0 ! ! D101 D(23,28,29,32) 67.5788 -DE/DX = 0.0 ! ! D102 D(33,28,29,30) 56.8236 -DE/DX = 0.0 ! ! D103 D(33,28,29,31) 177.0088 -DE/DX = 0.0 ! ! D104 D(33,28,29,32) -62.5402 -DE/DX = 0.0 ! ! D105 D(37,28,29,30) -58.2256 -DE/DX = 0.0 ! ! D106 D(37,28,29,31) 61.9597 -DE/DX = 0.0 ! ! D107 D(37,28,29,32) -177.5893 -DE/DX = 0.0 ! ! D108 D(23,28,33,34) 171.3915 -DE/DX = 0.0 ! ! D109 D(23,28,33,35) -69.5325 -DE/DX = 0.0 ! ! D110 D(23,28,33,36) 51.9614 -DE/DX = 0.0 ! ! D111 D(29,28,33,34) -60.5481 -DE/DX = 0.0 ! ! D112 D(29,28,33,35) 58.5279 -DE/DX = 0.0 ! ! D113 D(29,28,33,36) -179.9782 -DE/DX = 0.0 ! ! D114 D(37,28,33,34) 54.7961 -DE/DX = 0.0 ! ! D115 D(37,28,33,35) 173.8721 -DE/DX = 0.0 ! ! D116 D(37,28,33,36) -64.634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325752 -0.779025 -0.530633 2 6 0 -0.388497 0.114644 -1.549801 3 6 0 -1.811052 -0.364437 -1.854723 4 6 0 -2.600625 0.435230 -2.856666 5 6 0 -2.219932 1.557531 -3.501779 6 5 0 -3.125937 2.370237 -4.476557 7 6 0 -4.433705 1.709018 -5.129341 8 6 0 -5.697012 2.538896 -4.801497 9 1 0 -5.786784 2.722932 -3.724353 10 1 0 -5.681871 3.516757 -5.297796 11 1 0 -6.613055 2.025081 -5.113912 12 6 0 -4.243991 1.498231 -6.665953 13 6 0 -5.510004 0.969764 -7.361356 14 1 0 -5.314237 0.780106 -8.423968 15 1 0 -5.838483 0.023113 -6.911520 16 1 0 -6.344260 1.675643 -7.303316 17 6 0 -3.071188 0.544580 -6.954463 18 1 0 -2.917007 0.425169 -8.033706 19 1 0 -2.129058 0.895963 -6.519191 20 1 0 -3.269705 -0.450560 -6.535308 21 1 0 -4.006646 2.474651 -7.116111 22 1 0 -4.596392 0.703162 -4.711278 23 6 0 -2.699730 3.861780 -4.896215 24 6 0 -1.385697 3.803947 -5.718607 25 1 0 -1.514968 3.233657 -6.645483 26 1 0 -1.060309 4.814669 -6.001581 27 1 0 -0.563015 3.338099 -5.164616 28 6 0 -2.594902 4.939793 -3.767258 29 6 0 -3.940644 5.169556 -3.062472 30 1 0 -3.876110 6.011423 -2.362119 31 1 0 -4.739904 5.390949 -3.778787 32 1 0 -4.244511 4.286838 -2.484766 33 6 0 -1.493354 4.707544 -2.719849 34 1 0 -1.403778 5.586946 -2.070105 35 1 0 -1.719842 3.848634 -2.078961 36 1 0 -0.512506 4.538956 -3.177756 37 1 0 -2.339887 5.878792 -4.285426 38 1 0 -3.464726 4.257146 -5.582049 39 1 0 -1.221358 1.931167 -3.270904 40 1 0 -3.598602 0.035844 -3.045287 41 1 0 -1.779200 -1.408782 -2.207228 42 1 0 -2.392079 -0.411073 -0.918672 43 1 0 -0.422814 1.145349 -1.173217 44 1 0 0.192275 0.147111 -2.480959 45 1 0 1.339737 -0.417247 -0.327082 46 1 0 -0.215580 -0.806248 0.423149 47 1 0 0.407219 -1.810945 -0.893886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532155 0.000000 3 C 2.547750 1.531718 0.000000 4 C 3.930461 2.589244 1.505583 0.000000 5 C 4.557160 3.040772 2.563969 1.349318 0.000000 6 B 6.115743 4.598606 4.010159 2.577645 1.559336 7 C 7.070424 5.631948 4.679812 3.185556 2.751853 8 C 8.094600 6.680633 5.675694 4.218458 3.839587 9 H 7.734768 6.377566 5.369712 4.017222 3.759006 10 H 8.790399 7.324046 6.473149 4.994898 4.364547 11 H 8.775904 7.422788 6.276252 4.870562 4.702882 12 C 7.981891 6.553942 5.704091 4.282674 3.756638 13 C 9.152763 7.793281 6.766486 5.389105 5.105524 14 H 9.825736 8.482919 7.532413 6.203022 5.865752 15 H 8.908250 7.645832 6.476232 5.205325 5.203334 16 H 9.817519 8.426789 7.375572 5.943579 5.610322 17 C 7.386252 6.049136 5.331191 4.126176 3.697531 18 H 8.262062 6.966406 6.326645 5.186709 4.722978 19 H 6.685394 5.323049 4.842210 3.721390 3.090422 20 H 7.006519 5.785852 4.903361 3.842486 3.786390 21 H 8.527871 7.045881 6.368928 4.927373 4.134834 22 H 6.625871 5.296005 4.130108 2.737601 2.800071 23 C 7.053291 5.530037 5.282171 3.988838 2.735730 24 C 7.130761 5.655467 5.699645 4.584214 3.264454 25 H 7.541966 6.079733 5.998777 4.833734 3.631700 26 H 7.946184 6.508449 6.677064 5.607366 4.266460 27 H 6.262141 4.846442 5.120718 4.231446 2.946324 28 C 7.191024 5.750426 5.692720 4.595683 3.413323 29 C 7.745835 6.360665 6.051355 4.924617 4.024992 30 H 8.192690 6.898935 6.721123 5.741547 4.886604 31 H 8.618581 7.193227 6.738298 5.475945 4.595877 32 H 7.097105 5.757622 5.287063 4.204231 3.547161 33 C 6.180958 4.866667 5.155033 4.415590 3.325945 34 H 6.773982 5.589956 5.969190 5.347084 4.353388 35 H 5.291218 3.999396 4.220020 3.609977 2.742928 36 H 5.999238 4.715946 5.242127 4.615616 3.450969 37 H 8.095099 6.672104 6.720557 5.633978 4.393380 38 H 8.077595 6.548475 6.163329 4.772990 3.628354 39 H 4.153044 2.637349 2.760997 2.076488 1.090898 40 H 4.731601 3.542240 2.184720 1.091350 2.103484 41 H 2.763763 2.164969 1.102692 2.120587 3.266362 42 H 2.769940 2.165420 1.102705 2.124980 3.252303 43 H 2.162517 1.097882 2.161275 2.842733 2.970140 44 H 2.163173 1.097910 2.160365 2.832748 2.974912 45 H 1.095666 2.182829 3.501992 4.759408 5.162334 46 H 1.097033 2.184142 2.815925 4.241096 5.000994 47 H 1.097018 2.184327 2.817148 4.236146 5.004964 6 7 8 9 10 6 B 0.000000 7 C 1.604243 0.000000 8 C 2.597010 1.546650 0.000000 9 H 2.787528 2.198372 1.096433 0.000000 10 H 2.919203 2.203229 1.096702 1.765471 0.000000 11 H 3.561649 2.202204 1.095784 1.760850 1.768054 12 C 2.608427 1.562561 2.582722 3.540214 2.830866 13 C 3.995894 2.585886 3.008327 4.046974 3.282528 14 H 4.785313 3.534513 4.045017 5.107275 4.171015 15 H 4.335429 2.826984 3.286545 4.177288 3.851517 16 H 4.339428 2.894392 2.724562 3.770487 2.801887 17 C 3.078317 2.558014 3.937958 4.749031 4.288829 18 H 4.059587 3.519087 4.758513 5.664438 4.968661 19 H 2.709170 2.811429 4.287190 4.952564 4.580704 20 H 3.495142 2.827616 4.223123 4.930335 4.805163 21 H 2.784564 2.171596 2.866864 3.838562 2.683027 22 H 2.235279 1.101358 2.142294 2.543723 3.072229 23 C 1.607005 2.774058 3.277605 3.492869 3.028774 24 C 2.574227 3.745172 4.585726 4.951284 4.326277 25 H 2.836363 3.625222 4.623037 5.200217 4.388564 26 H 3.545104 4.667512 5.302675 5.648070 4.851673 27 H 2.824668 4.199689 5.208503 5.453489 5.123704 28 C 2.718036 3.959087 4.056728 3.886441 3.727863 29 C 3.240304 4.060835 3.609627 3.135647 3.280288 30 H 4.276896 5.145786 4.617866 4.039867 4.254683 31 H 3.495208 3.933748 3.177451 2.866572 2.589843 32 H 2.981913 3.697936 3.245351 2.522099 3.251488 33 C 3.348785 4.841743 5.167885 4.835417 5.060382 34 H 4.370820 5.794628 5.931523 5.490888 5.745064 35 H 3.148211 4.609537 4.994547 4.529298 5.115538 36 H 3.635965 5.214693 5.789289 5.604883 5.679947 37 H 3.600606 4.741654 4.763562 4.706947 4.215799 38 H 2.212988 2.763480 2.923140 3.346162 2.354721 39 H 2.296476 3.717836 4.769017 4.655708 5.149618 40 H 2.778729 2.800034 3.708486 3.531248 4.640104 41 H 4.609180 5.030488 6.137071 5.952601 7.003099 42 H 4.575235 5.137388 5.890775 5.405354 6.739979 43 H 4.440640 5.661792 6.551607 6.145668 7.091785 44 H 4.464889 5.554563 6.766774 6.627974 7.334486 45 H 6.703018 7.804827 8.847316 8.496439 9.459777 46 H 6.524367 7.412779 8.278467 7.790713 9.016537 47 H 6.542248 7.332378 8.452939 8.181275 9.211724 11 12 13 14 15 11 H 0.000000 12 C 2.880775 0.000000 13 C 2.716877 1.538067 0.000000 14 H 3.767408 2.179850 1.097014 0.000000 15 H 2.799863 2.186019 1.098362 1.770698 0.000000 16 H 2.233349 2.202007 1.094357 1.766011 1.772053 17 C 4.257268 1.538882 2.508818 2.691874 2.816326 18 H 4.974504 2.187030 2.733546 2.454586 3.155309 19 H 4.832799 2.203907 3.485037 3.713079 3.830878 20 H 4.396266 2.182679 2.778240 3.043302 2.639038 21 H 3.317270 1.101077 2.141242 2.508339 3.067169 22 H 2.444691 2.139410 2.815790 3.782233 2.616547 23 C 4.328390 3.332128 4.726343 5.364457 5.352438 24 C 5.554754 3.792577 5.266985 5.647656 5.961967 25 H 5.458650 3.234145 4.647365 4.859770 5.391767 26 H 6.277161 4.644996 6.035899 6.343624 6.827734 27 H 6.191088 4.380493 5.908247 6.304031 6.470809 28 C 5.143401 4.792315 6.097253 6.810487 6.676897 29 C 4.608460 5.153224 6.211404 7.063969 6.700958 30 H 5.563645 6.247177 7.285623 8.135164 7.772246 31 H 4.076803 4.871849 5.742363 6.570194 6.311463 32 H 4.199757 5.025799 6.032047 6.979657 6.349508 33 C 6.256076 5.782511 7.186659 7.909545 7.641607 34 H 7.006298 6.775413 8.134913 8.875189 8.605937 35 H 6.039852 5.739009 7.110339 7.911678 7.412924 36 H 6.876406 5.944536 7.430789 8.044147 7.918324 37 H 5.813556 5.336837 6.603752 7.209083 7.309276 38 H 3.887575 3.064917 4.260984 4.856646 5.032818 39 H 5.698762 4.566191 6.004047 6.680618 6.181634 40 H 4.162115 3.957818 4.811873 5.694518 4.468220 41 H 6.603512 5.865675 6.792747 7.479008 6.376399 42 H 6.430515 6.332950 7.289468 8.141706 6.926792 43 H 7.390676 6.700453 8.012702 8.754017 7.969755 44 H 7.534702 6.246612 7.550564 8.126605 7.484336 45 H 9.598208 8.661891 9.915834 10.548392 9.750671 46 H 8.922061 8.473140 9.580380 10.333649 9.279130 47 H 9.044775 8.117953 9.196415 9.805648 8.864789 16 17 18 19 20 16 H 0.000000 17 C 3.480518 0.000000 18 H 3.720647 1.096721 0.000000 19 H 4.357830 1.095692 1.770951 0.000000 20 H 3.816211 1.097909 1.771015 1.764783 0.000000 21 H 2.477479 2.150903 2.495930 2.524659 3.072014 22 H 3.274053 2.717218 3.733114 3.064875 2.533428 23 C 4.884253 3.921502 4.658471 3.428671 4.648416 24 C 5.623907 3.871910 4.372726 3.106427 4.724120 25 H 5.116856 3.122247 3.432271 2.420303 4.082241 26 H 6.282368 4.815110 5.181175 4.094679 5.734887 27 H 6.384402 4.159114 4.717851 3.201779 4.853751 28 C 6.100498 5.450048 6.219981 4.913522 6.096996 29 C 5.997462 6.106877 6.947676 5.787429 6.640516 30 H 7.021836 7.184977 8.018292 6.819190 7.716246 31 H 5.366541 6.029662 6.788687 5.876328 6.624434 32 H 5.869047 5.946375 6.889521 5.678887 6.308731 33 C 7.330204 6.144248 6.971557 5.419158 6.657266 34 H 8.191041 7.215446 8.031086 6.505822 7.737648 35 H 7.307600 6.042634 6.972253 5.348024 6.383116 36 H 7.695983 6.063448 6.803316 5.200944 6.615932 37 H 6.542868 6.009357 6.642640 5.464680 6.781388 38 H 4.233041 3.977630 4.581994 3.736281 4.807207 39 H 6.524551 4.348919 5.275181 3.528021 4.530417 40 H 5.325260 3.977265 5.049799 3.868769 3.539069 41 H 7.504902 5.293495 6.213359 4.901763 4.676758 42 H 7.793446 6.148596 7.183214 5.757025 5.684926 43 H 8.539488 6.387301 7.335255 5.617197 6.277239 44 H 8.265460 5.551613 6.370082 4.717699 5.364723 45 H 10.587343 8.018949 8.844297 7.217983 7.732408 46 H 10.169502 8.025484 8.962840 7.399663 7.607517 47 H 9.940803 7.374172 8.187046 6.738258 6.869939 21 22 23 24 25 21 H 0.000000 22 H 3.044535 0.000000 23 C 2.925764 3.688956 0.000000 24 C 3.254138 4.575822 1.551244 0.000000 25 H 2.646892 4.431673 2.204119 1.095920 0.000000 26 H 3.924126 5.574339 2.194888 1.098868 1.766614 27 H 4.051231 4.839064 2.216266 1.095777 1.763545 28 C 4.391442 4.779768 1.564495 2.561267 3.515869 29 C 4.868147 4.805959 2.571528 3.930356 4.740208 30 H 5.926739 5.849358 3.525120 4.726639 5.624783 31 H 4.492238 4.781787 2.783759 4.187145 4.824114 32 H 4.978952 4.233665 2.895188 4.343240 5.086371 33 C 5.534399 5.443319 2.628161 3.133789 4.193258 34 H 6.474834 6.404681 3.555642 4.060909 5.146301 35 H 5.700016 5.009754 2.982830 3.655226 4.612298 36 H 5.655175 5.808884 2.862799 2.785430 3.838471 37 H 4.730649 5.662183 2.137963 2.696195 3.639656 38 H 2.413362 3.830107 1.100864 2.132229 2.445400 39 H 4.778997 3.869565 2.924805 3.086351 3.629114 40 H 4.762970 2.053394 4.344156 5.122713 5.246804 41 H 6.643771 4.320549 5.988059 6.297394 6.428076 42 H 7.024420 4.525967 5.845748 6.466728 6.844687 43 H 7.066037 5.489277 5.140434 5.353117 5.958148 44 H 6.673306 5.311766 5.291117 5.132719 5.457536 45 H 9.112507 7.464189 7.450124 7.369872 7.835855 46 H 9.054111 6.916082 7.500475 7.768156 8.244683 47 H 8.750121 6.777119 7.606023 7.617053 7.888199 26 27 28 29 30 26 H 0.000000 27 H 1.768635 0.000000 28 C 2.713454 2.940510 0.000000 29 C 4.130452 4.379683 1.536404 0.000000 30 H 4.754644 5.096788 2.182728 1.096995 0.000000 31 H 4.337319 4.856039 2.191965 1.095873 1.771461 32 H 4.773441 4.651357 2.189143 1.097848 1.767754 33 C 3.311913 2.952591 1.537665 2.513976 2.739635 34 H 4.021304 3.916656 2.172075 2.755848 2.525446 35 H 4.093306 3.334690 2.192420 2.764796 3.067137 36 H 2.889652 2.322115 2.201035 3.487560 3.761284 37 H 2.390578 3.222634 1.102384 2.135663 2.465093 38 H 2.503610 3.072267 2.125104 2.721627 3.689806 39 H 3.974558 2.449289 3.344371 4.233807 4.951978 40 H 6.166018 4.960970 5.057407 5.145122 6.020902 41 H 7.324292 5.723472 6.588130 6.976949 7.712357 42 H 7.410665 5.952294 6.065257 6.175545 6.747914 43 H 6.097820 4.556213 5.083780 5.669097 6.084194 44 H 5.979117 4.237320 5.691460 6.530248 7.138350 45 H 8.082889 6.412863 7.484254 8.159482 8.524918 46 H 8.578195 6.965590 7.499178 7.857220 8.224223 47 H 8.493583 6.759670 7.927260 8.504944 9.038366 31 32 33 34 35 31 H 0.000000 32 H 1.771712 0.000000 33 C 3.482597 2.793050 0.000000 34 H 3.753364 3.151506 1.097059 0.000000 35 H 3.793273 2.594351 1.095336 1.766835 0.000000 36 H 4.354081 3.804164 1.095520 1.766223 1.772443 37 H 2.500951 3.066641 2.130604 2.422627 3.061779 38 H 2.482608 3.194074 3.504476 4.283646 3.934861 39 H 4.960665 3.912372 2.843574 3.852261 2.312119 40 H 5.524286 4.336166 5.134468 6.048385 4.359001 41 H 7.581022 6.212477 6.144423 7.007136 5.259315 42 H 6.881569 5.287204 5.500199 6.186984 4.465789 43 H 6.591766 5.118055 4.028320 4.636215 3.132156 44 H 7.314956 6.068149 4.867850 5.684012 4.185578 45 H 9.089083 7.613662 6.325758 6.827543 5.534242 46 H 8.748201 7.115321 6.474029 6.964271 5.494660 47 H 9.310360 7.832781 7.031146 7.706621 6.161138 36 37 38 39 40 36 H 0.000000 37 H 2.522185 0.000000 38 H 3.817806 2.361403 0.000000 39 H 2.704017 4.226595 3.972942 0.000000 40 H 5.460728 6.104289 4.926710 3.048679 0.000000 41 H 6.158086 7.598816 6.806846 3.549346 2.469718 42 H 5.756652 7.134435 6.685052 3.519897 2.485543 43 H 3.942435 5.980510 6.194700 2.378124 3.849841 44 H 4.502282 6.520745 6.315283 2.409404 3.834266 45 H 6.010082 8.297483 8.517481 4.554157 5.655185 46 H 6.451813 8.448262 8.500430 4.706492 4.917724 47 H 6.810521 8.842013 8.590260 4.722911 4.907724 41 42 43 44 45 41 H 0.000000 42 H 1.741098 0.000000 43 H 3.071245 2.522944 0.000000 44 H 2.526351 3.071026 1.756418 0.000000 45 H 3.774369 3.778422 2.502846 2.504866 0.000000 46 H 3.118789 2.587238 2.529834 3.083681 1.770079 47 H 2.582060 3.129908 3.083286 2.529622 1.770099 46 47 46 H 0.000000 47 H 1.769710 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.431677 -1.060209 -0.083646 2 6 0 3.959964 -0.650490 -0.200645 3 6 0 3.054889 -1.435613 0.753600 4 6 0 1.582969 -1.121834 0.711449 5 6 0 0.957096 -0.197395 -0.046412 6 5 0 -0.568859 0.116809 0.018881 7 6 0 -1.596266 -0.924039 0.678172 8 6 0 -2.393737 -0.263598 1.827077 9 1 0 -1.726910 0.217335 2.552481 10 1 0 -3.079726 0.507336 1.455815 11 1 0 -2.990780 -0.996680 2.381039 12 6 0 -2.528513 -1.550990 -0.407852 13 6 0 -3.607407 -2.472929 0.185161 14 1 0 -4.198631 -2.936589 -0.614159 15 1 0 -3.152448 -3.282289 0.771974 16 1 0 -4.303190 -1.936305 0.837493 17 6 0 -1.714039 -2.331264 -1.454733 18 1 0 -2.366123 -2.741147 -2.235489 19 1 0 -0.956629 -1.709191 -1.944525 20 1 0 -1.187430 -3.173045 -0.986233 21 1 0 -3.048145 -0.729429 -0.924951 22 1 0 -1.045455 -1.770057 1.118458 23 6 0 -1.129883 1.463237 -0.655544 24 6 0 -0.925606 1.387255 -2.191401 25 1 0 -1.481619 0.551505 -2.631187 26 1 0 -1.282977 2.306337 -2.676256 27 1 0 0.126259 1.257756 -2.469853 28 6 0 -0.614993 2.831880 -0.099353 29 6 0 -0.982413 3.028396 1.379471 30 1 0 -0.722453 4.039779 1.715512 31 1 0 -2.054819 2.883780 1.552591 32 1 0 -0.441674 2.321665 2.022436 33 6 0 0.881857 3.117649 -0.304751 34 1 0 1.107105 4.153337 -0.021641 35 1 0 1.506476 2.465513 0.315193 36 1 0 1.190591 2.990122 -1.348104 37 1 0 -1.160767 3.600926 -0.670273 38 1 0 -2.219173 1.496886 -0.499932 39 1 0 1.591899 0.393821 -0.707885 40 1 0 0.988043 -1.724410 1.399932 41 1 0 3.174428 -2.515914 0.567614 42 1 0 3.405431 -1.297764 1.789977 43 1 0 3.861125 0.423826 0.002880 44 1 0 3.617670 -0.800206 -1.233033 45 1 0 6.059842 -0.485686 -0.773438 46 1 0 5.812115 -0.892010 0.931470 47 1 0 5.568700 -2.123572 -0.315880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5030400 0.3113285 0.2360299 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19847 -10.19012 -10.18389 -10.18199 -10.18083 Alpha occ. eigenvalues -- -10.17660 -10.16900 -10.16568 -10.16543 -10.16453 Alpha occ. eigenvalues -- -10.16439 -10.16297 -10.15433 -10.15386 -10.15385 Alpha occ. eigenvalues -- -6.72515 -0.80742 -0.79815 -0.79067 -0.74858 Alpha occ. eigenvalues -- -0.72305 -0.71852 -0.67775 -0.67266 -0.67025 Alpha occ. eigenvalues -- -0.61736 -0.60828 -0.60668 -0.55176 -0.54487 Alpha occ. eigenvalues -- -0.52815 -0.46877 -0.46516 -0.45714 -0.44868 Alpha occ. eigenvalues -- -0.43439 -0.43196 -0.42892 -0.41553 -0.41258 Alpha occ. eigenvalues -- -0.40478 -0.39815 -0.39398 -0.38390 -0.37787 Alpha occ. eigenvalues -- -0.37444 -0.37188 -0.36951 -0.36615 -0.35104 Alpha occ. eigenvalues -- -0.34614 -0.34305 -0.33650 -0.33539 -0.32938 Alpha occ. eigenvalues -- -0.32244 -0.31291 -0.30973 -0.30478 -0.30105 Alpha occ. eigenvalues -- -0.27193 -0.26593 -0.24905 Alpha virt. eigenvalues -- -0.03949 0.06955 0.07972 0.09255 0.09473 Alpha virt. eigenvalues -- 0.10893 0.11737 0.12034 0.13200 0.13726 Alpha virt. eigenvalues -- 0.14061 0.14259 0.14830 0.15293 0.15359 Alpha virt. eigenvalues -- 0.15564 0.16878 0.16942 0.17204 0.18246 Alpha virt. eigenvalues -- 0.18706 0.18831 0.18896 0.19131 0.19517 Alpha virt. eigenvalues -- 0.20729 0.20834 0.21417 0.21757 0.22073 Alpha virt. eigenvalues -- 0.22968 0.23428 0.23785 0.23939 0.24737 Alpha virt. eigenvalues -- 0.24872 0.25579 0.26017 0.26910 0.27660 Alpha virt. eigenvalues -- 0.28377 0.28924 0.29130 0.31786 0.33374 Alpha virt. eigenvalues -- 0.36400 0.38101 0.44838 0.48146 0.48424 Alpha virt. eigenvalues -- 0.49639 0.49919 0.50920 0.52306 0.53230 Alpha virt. eigenvalues -- 0.53990 0.54587 0.54998 0.56586 0.57004 Alpha virt. eigenvalues -- 0.57838 0.58663 0.59813 0.60532 0.60895 Alpha virt. eigenvalues -- 0.61820 0.63101 0.64526 0.65389 0.66700 Alpha virt. eigenvalues -- 0.67331 0.68206 0.69067 0.69646 0.71268 Alpha virt. eigenvalues -- 0.72139 0.72866 0.73692 0.75041 0.75746 Alpha virt. eigenvalues -- 0.78166 0.79936 0.81028 0.81463 0.82735 Alpha virt. eigenvalues -- 0.83177 0.84163 0.84950 0.85618 0.85853 Alpha virt. eigenvalues -- 0.86519 0.87432 0.87992 0.88431 0.89205 Alpha virt. eigenvalues -- 0.89445 0.90411 0.91020 0.91342 0.91903 Alpha virt. eigenvalues -- 0.92156 0.92490 0.93163 0.93395 0.93849 Alpha virt. eigenvalues -- 0.93980 0.94382 0.94483 0.95265 0.95755 Alpha virt. eigenvalues -- 0.97003 0.97356 0.97808 0.98553 0.99879 Alpha virt. eigenvalues -- 1.00065 1.00350 1.01522 1.02046 1.02404 Alpha virt. eigenvalues -- 1.03700 1.05852 1.06620 1.06953 1.07590 Alpha virt. eigenvalues -- 1.09876 1.12854 1.14549 1.18669 1.23838 Alpha virt. eigenvalues -- 1.25209 1.28254 1.30493 1.34272 1.36856 Alpha virt. eigenvalues -- 1.38105 1.39560 1.42634 1.44088 1.46745 Alpha virt. eigenvalues -- 1.48365 1.50033 1.52401 1.53364 1.53694 Alpha virt. eigenvalues -- 1.57516 1.57750 1.60202 1.62186 1.64673 Alpha virt. eigenvalues -- 1.67403 1.68953 1.74794 1.75744 1.76569 Alpha virt. eigenvalues -- 1.77313 1.79475 1.80785 1.82223 1.83374 Alpha virt. eigenvalues -- 1.84307 1.88087 1.89245 1.90079 1.90789 Alpha virt. eigenvalues -- 1.92720 1.93013 1.94878 1.95706 1.96524 Alpha virt. eigenvalues -- 1.97666 1.98693 2.00031 2.01050 2.02335 Alpha virt. eigenvalues -- 2.04196 2.05020 2.06574 2.08287 2.09782 Alpha virt. eigenvalues -- 2.11316 2.11377 2.12900 2.16465 2.17072 Alpha virt. eigenvalues -- 2.18897 2.20792 2.22021 2.22394 2.24580 Alpha virt. eigenvalues -- 2.26077 2.26913 2.28079 2.28315 2.28842 Alpha virt. eigenvalues -- 2.30885 2.32395 2.34618 2.35023 2.36726 Alpha virt. eigenvalues -- 2.37421 2.39094 2.41309 2.43625 2.44578 Alpha virt. eigenvalues -- 2.46537 2.48646 2.49655 2.52609 2.54885 Alpha virt. eigenvalues -- 2.55917 2.58066 2.60620 2.64326 2.68595 Alpha virt. eigenvalues -- 2.71962 2.74373 2.76559 2.77761 2.78824 Alpha virt. eigenvalues -- 2.80552 2.95685 2.98674 3.73309 4.13221 Alpha virt. eigenvalues -- 4.18661 4.18995 4.20080 4.28016 4.28837 Alpha virt. eigenvalues -- 4.30470 4.30967 4.34501 4.42967 4.47622 Alpha virt. eigenvalues -- 4.51673 4.55742 4.65995 4.70800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069528 0.366964 -0.041951 0.003818 0.000449 -0.000010 2 C 0.366964 4.951691 0.384300 -0.037656 -0.006671 0.000073 3 C -0.041951 0.384300 5.092019 0.330297 -0.031240 0.006370 4 C 0.003818 -0.037656 0.330297 4.938888 0.656734 -0.002640 5 C 0.000449 -0.006671 -0.031240 0.656734 4.921804 0.443139 6 B -0.000010 0.000073 0.006370 -0.002640 0.443139 3.614857 7 C 0.000000 -0.000004 0.000498 -0.011151 -0.037858 0.402447 8 C -0.000000 0.000000 -0.000001 0.000091 0.001221 -0.016518 9 H -0.000000 0.000000 0.000000 0.000169 0.000132 -0.003556 10 H 0.000000 -0.000000 0.000000 -0.000002 0.000037 -0.006350 11 H 0.000000 0.000000 -0.000000 -0.000014 -0.000084 0.004008 12 C -0.000000 0.000000 -0.000007 -0.000340 -0.001043 -0.016002 13 C 0.000000 0.000000 -0.000000 -0.000006 -0.000074 0.003581 14 H -0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000081 15 H 0.000000 -0.000000 0.000000 -0.000006 0.000001 0.000022 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.000009 17 C -0.000000 -0.000000 0.000002 -0.000131 -0.001171 0.003800 18 H 0.000000 -0.000000 0.000000 0.000011 0.000085 -0.000068 19 H 0.000000 -0.000002 -0.000005 0.000387 0.001486 0.008645 20 H 0.000000 -0.000000 -0.000009 0.000249 0.000261 -0.001421 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000019 -0.011024 22 H 0.000000 0.000000 -0.000125 0.000014 -0.007405 -0.038370 23 C 0.000000 0.000007 -0.000143 0.002458 -0.024098 0.376003 24 C -0.000000 -0.000003 -0.000002 0.000259 -0.006204 -0.020554 25 H 0.000000 0.000000 0.000000 -0.000023 -0.000401 -0.002707 26 H 0.000000 0.000000 -0.000000 0.000001 0.000153 0.004867 27 H -0.000000 -0.000013 0.000006 -0.000009 0.003374 -0.009313 28 C -0.000000 0.000004 -0.000004 0.000058 -0.004493 -0.019403 29 C 0.000000 -0.000000 0.000001 -0.000080 -0.001559 -0.001913 30 H 0.000000 0.000000 -0.000000 0.000000 0.000018 -0.000035 31 H -0.000000 0.000000 0.000000 0.000002 0.000056 -0.001064 32 H 0.000000 -0.000000 -0.000002 0.000172 0.000624 0.006519 33 C 0.000000 -0.000108 0.000027 -0.000376 -0.002683 -0.007980 34 H 0.000000 0.000001 -0.000000 0.000001 0.000134 0.000171 35 H -0.000003 -0.000110 -0.000038 0.000887 0.003264 0.003410 36 H -0.000000 -0.000005 -0.000001 0.000029 -0.000588 -0.000595 37 H 0.000000 -0.000000 -0.000000 0.000003 0.000088 0.005745 38 H -0.000000 -0.000000 0.000001 -0.000030 0.003108 -0.043473 39 H -0.000031 0.007676 -0.017600 -0.052444 0.341621 -0.046449 40 H -0.000116 0.004136 -0.059605 0.355840 -0.050625 -0.012877 41 H -0.002982 -0.038260 0.360558 -0.032432 0.000007 -0.000082 42 H -0.003227 -0.037764 0.359206 -0.030194 -0.000699 -0.000321 43 H -0.037632 0.379018 -0.038927 -0.002274 0.001057 -0.000019 44 H -0.038290 0.379367 -0.039093 -0.002347 0.001311 0.000014 45 H 0.374045 -0.028024 0.003994 -0.000120 0.000000 -0.000000 46 H 0.376710 -0.034030 -0.004684 0.000046 -0.000006 0.000000 47 H 0.376916 -0.034092 -0.004730 0.000056 -0.000007 0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 2 C -0.000004 0.000000 0.000000 -0.000000 0.000000 0.000000 3 C 0.000498 -0.000001 0.000000 0.000000 -0.000000 -0.000007 4 C -0.011151 0.000091 0.000169 -0.000002 -0.000014 -0.000340 5 C -0.037858 0.001221 0.000132 0.000037 -0.000084 -0.001043 6 B 0.402447 -0.016518 -0.003556 -0.006350 0.004008 -0.016002 7 C 5.012489 0.350566 -0.030983 -0.034078 -0.027849 0.391613 8 C 0.350566 5.137525 0.368915 0.370540 0.365192 -0.036468 9 H -0.030983 0.368915 0.585162 -0.032275 -0.033391 0.004423 10 H -0.034078 0.370540 -0.032275 0.579571 -0.033348 -0.005226 11 H -0.027849 0.365192 -0.033391 -0.033348 0.590791 -0.008127 12 C 0.391613 -0.036468 0.004423 -0.005226 -0.008127 4.866830 13 C -0.045766 -0.008241 0.000199 -0.001181 0.004613 0.373102 14 H 0.004834 0.000277 -0.000001 -0.000036 -0.000160 -0.029576 15 H -0.005548 -0.001026 -0.000043 0.000167 0.000767 -0.034189 16 H -0.005653 0.002180 -0.000038 0.000924 0.001666 -0.026375 17 C -0.048996 0.004646 -0.000131 0.000051 0.000001 0.380665 18 H 0.004919 -0.000145 0.000002 0.000001 -0.000001 -0.029567 19 H -0.004394 0.000056 -0.000002 -0.000003 -0.000002 -0.031404 20 H -0.006089 0.000032 -0.000001 0.000008 -0.000004 -0.033687 21 H -0.047296 -0.004828 -0.000048 0.004738 -0.000244 0.373034 22 H 0.349898 -0.047836 -0.002034 0.006045 -0.005453 -0.044887 23 C -0.036108 -0.006721 -0.000204 0.001517 0.000161 -0.005599 24 C 0.000939 0.000246 -0.000006 -0.000035 -0.000004 -0.000354 25 H -0.000057 0.000001 -0.000000 -0.000008 0.000000 0.000596 26 H -0.000101 -0.000002 0.000000 0.000004 -0.000000 -0.000037 27 H 0.000046 -0.000001 0.000000 0.000001 0.000000 -0.000013 28 C 0.001849 -0.000085 -0.000111 -0.000447 0.000008 0.000176 29 C 0.000208 -0.001485 0.000038 -0.000291 0.000068 -0.000008 30 H 0.000002 0.000065 0.000006 0.000008 -0.000001 -0.000000 31 H -0.000142 -0.000004 0.000291 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0.005098 -0.004504 45 H -0.002650 -0.002636 0.571518 -0.030907 -0.030930 46 H -0.004494 0.005098 -0.030907 0.577662 -0.032713 47 H 0.005057 -0.004504 -0.030930 -0.032713 0.577522 Mulliken charges: 1 1 C -0.444188 2 C -0.256495 3 C -0.299110 4 C -0.118192 5 C -0.203278 6 B 0.379163 7 C -0.177289 8 C -0.476678 9 H 0.140322 10 H 0.143035 11 H 0.141484 12 C -0.086547 13 C -0.449453 14 H 0.136080 15 H 0.135431 16 H 0.144519 17 C -0.451454 18 H 0.135978 19 H 0.147851 20 H 0.137807 21 H 0.122852 22 H 0.102165 23 C -0.200248 24 C -0.487316 25 H 0.147928 26 H 0.138518 27 H 0.145302 28 C -0.069660 29 C -0.449669 30 H 0.135583 31 H 0.141006 32 H 0.140362 33 C -0.452060 34 H 0.134840 35 H 0.145036 36 H 0.139784 37 H 0.112340 38 H 0.108756 39 H 0.118998 40 H 0.131087 41 H 0.148957 42 H 0.148991 43 H 0.143848 44 H 0.142321 45 H 0.145779 46 H 0.142715 47 H 0.142800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012894 2 C 0.029674 3 C -0.001163 4 C 0.012895 5 C -0.084280 6 B 0.379163 7 C -0.075124 8 C -0.051836 12 C 0.036306 13 C -0.033423 17 C -0.029818 23 C -0.091492 24 C -0.055569 28 C 0.042681 29 C -0.032718 33 C -0.032400 Electronic spatial extent (au): = 5342.6484 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0256 Y= -0.4819 Z= 0.2167 Tot= 1.1538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.5163 YY= -105.8272 ZZ= -105.9025 XY= -1.8852 XZ= 1.2652 YZ= -1.0691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5657 YY= -0.7452 ZZ= -0.8205 XY= -1.8852 XZ= 1.2652 YZ= -1.0691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.1165 YYY= -1.9554 ZZZ= 0.7104 XYY= 5.6363 XXY= -1.8073 XXZ= -1.2254 XZZ= 4.8802 YZZ= -2.6815 YYZ= 1.8345 XYZ= -2.0759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4182.3197 YYYY= -2364.8641 ZZZZ= -895.3023 XXXY= -15.0670 XXXZ= 7.8702 YYYX= -21.3559 YYYZ= -3.6253 ZZZX= 9.1597 ZZZY= -5.2864 XXYY= -1097.4035 XXZZ= -832.7213 YYZZ= -546.3525 XXYZ= 1.7163 YYXZ= 7.0468 ZZXY= 3.5977 N-N= 1.152921873821D+03 E-N=-3.726194089005D+03 KE= 6.088714920066D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C15H31B1\BESSELMAN\06-Aug-2 020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H31B pentyne + HB(siamyl)2\\0,1\C,0.3257515695,-0.7790248209,-0.5306334422\C,-0.3884 968544,0.1146441567,-1.5498013232\C,-1.8110524997,-0.3644368643,-1.854 723306\C,-2.6006254348,0.4352298038,-2.8566655013\C,-2.219932465,1.557 5310698,-3.5017789479\B,-3.1259366693,2.3702368566,-4.4765574369\C,-4. 4337046363,1.7090179651,-5.1293411309\C,-5.6970121972,2.5388961711,-4. 8014965252\H,-5.7867839214,2.7229324454,-3.7243530402\H,-5.6818713765, 3.5167573569,-5.2977964937\H,-6.6130548381,2.0250811157,-5.113912062\C ,-4.2439914279,1.4982309666,-6.6659529865\C,-5.5100042928,0.9697638865 ,-7.3613559727\H,-5.3142365427,0.7801056224,-8.4239678883\H,-5.8384829 159,0.0231125805,-6.9115197642\H,-6.3442599881,1.6756428862,-7.3033162 34\C,-3.0711877668,0.5445799969,-6.9544629201\H,-2.9170070207,0.425168 8803,-8.0337059781\H,-2.1290581728,0.8959634606,-6.5191910007\H,-3.269 7046685,-0.4505599484,-6.5353076812\H,-4.0066455718,2.4746506668,-7.11 61111525\H,-4.5963922498,0.7031616843,-4.7112784449\C,-2.6997302905,3. 8617800586,-4.8962149276\C,-1.3856969792,3.8039468642,-5.7186073345\H, -1.5149677079,3.2336568147,-6.6454829417\H,-1.0603085753,4.8146690906, -6.0015806454\H,-0.5630150492,3.3380989266,-5.1646156993\C,-2.59490176 28,4.9397928182,-3.7672576837\C,-3.9406441253,5.1695559872,-3.06247242 59\H,-3.8761102294,6.0114227409,-2.3621193997\H,-4.7399040069,5.390948 9287,-3.7787865229\H,-4.2445113162,4.2868381729,-2.4847655452\C,-1.493 3535658,4.7075440058,-2.7198487007\H,-1.4037780622,5.5869464047,-2.070 1050756\H,-1.7198415952,3.8486337738,-2.0789608221\H,-0.5125061365,4.5 3895556,-3.17775649\H,-2.3398872315,5.8787919308,-4.2854264742\H,-3.46 47260189,4.257146397,-5.5820485374\H,-1.2213581167,1.9311674261,-3.270 904319\H,-3.5986019234,0.0358443466,-3.04528681\H,-1.7792003996,-1.408 7818269,-2.2072278765\H,-2.3920793204,-0.4110727716,-0.9186718562\H,-0 .4228140976,1.1453488095,-1.1732169008\H,0.1922754976,0.1471112518,-2. 4809594878\H,1.3397371461,-0.4172467804,-0.3270823032\H,-0.2155796061, -0.806247981,0.4231494929\H,0.4072186837,-1.8109450776,-0.8938855405\\ Version=ES64L-G16RevC.01\State=1-A\HF=-615.1251989\RMSD=2.592e-09\RMSF =5.702e-06\Dipole=0.1408455,-0.3204096,0.2890406\Quadrupole=-0.9308489 ,0.6608933,0.2699556,-0.238242,0.2576733,-1.920138\PG=C01 [X(C15H31B1) ]\\@ The archive entry for this job was punched. THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 5 hours 28 minutes 20.2 seconds. Elapsed time: 0 days 0 hours 27 minutes 29.3 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 06:54:39 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.chk" ----------------------------- C15H31B pentyne + HB(siamyl)2 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3257515695,-0.7790248209,-0.5306334422 C,0,-0.3884968544,0.1146441567,-1.5498013232 C,0,-1.8110524997,-0.3644368643,-1.854723306 C,0,-2.6006254348,0.4352298038,-2.8566655013 C,0,-2.219932465,1.5575310698,-3.5017789479 B,0,-3.1259366693,2.3702368566,-4.4765574369 C,0,-4.4337046363,1.7090179651,-5.1293411309 C,0,-5.6970121972,2.5388961711,-4.8014965252 H,0,-5.7867839214,2.7229324454,-3.7243530402 H,0,-5.6818713765,3.5167573569,-5.2977964937 H,0,-6.6130548381,2.0250811157,-5.113912062 C,0,-4.2439914279,1.4982309666,-6.6659529865 C,0,-5.5100042928,0.9697638865,-7.3613559727 H,0,-5.3142365427,0.7801056224,-8.4239678883 H,0,-5.8384829159,0.0231125805,-6.9115197642 H,0,-6.3442599881,1.6756428862,-7.303316234 C,0,-3.0711877668,0.5445799969,-6.9544629201 H,0,-2.9170070207,0.4251688803,-8.0337059781 H,0,-2.1290581728,0.8959634606,-6.5191910007 H,0,-3.2697046685,-0.4505599484,-6.5353076812 H,0,-4.0066455718,2.4746506668,-7.1161111525 H,0,-4.5963922498,0.7031616843,-4.7112784449 C,0,-2.6997302905,3.8617800586,-4.8962149276 C,0,-1.3856969792,3.8039468642,-5.7186073345 H,0,-1.5149677079,3.2336568147,-6.6454829417 H,0,-1.0603085753,4.8146690906,-6.0015806454 H,0,-0.5630150492,3.3380989266,-5.1646156993 C,0,-2.5949017628,4.9397928182,-3.7672576837 C,0,-3.9406441253,5.1695559872,-3.0624724259 H,0,-3.8761102294,6.0114227409,-2.3621193997 H,0,-4.7399040069,5.3909489287,-3.7787865229 H,0,-4.2445113162,4.2868381729,-2.4847655452 C,0,-1.4933535658,4.7075440058,-2.7198487007 H,0,-1.4037780622,5.5869464047,-2.0701050756 H,0,-1.7198415952,3.8486337738,-2.0789608221 H,0,-0.5125061365,4.53895556,-3.17775649 H,0,-2.3398872315,5.8787919308,-4.2854264742 H,0,-3.4647260189,4.257146397,-5.5820485374 H,0,-1.2213581167,1.9311674261,-3.270904319 H,0,-3.5986019234,0.0358443466,-3.04528681 H,0,-1.7792003996,-1.4087818269,-2.2072278765 H,0,-2.3920793204,-0.4110727716,-0.9186718562 H,0,-0.4228140976,1.1453488095,-1.1732169008 H,0,0.1922754976,0.1471112518,-2.4809594878 H,0,1.3397371461,-0.4172467804,-0.3270823032 H,0,-0.2155796061,-0.806247981,0.4231494929 H,0,0.4072186837,-1.8109450776,-0.8938855405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 calculate D2E/DX2 analytically ! ! R2 R(1,45) 1.0957 calculate D2E/DX2 analytically ! ! R3 R(1,46) 1.097 calculate D2E/DX2 analytically ! ! R4 R(1,47) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5317 calculate D2E/DX2 analytically ! ! R6 R(2,43) 1.0979 calculate D2E/DX2 analytically ! ! R7 R(2,44) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5056 calculate D2E/DX2 analytically ! ! R9 R(3,41) 1.1027 calculate D2E/DX2 analytically ! ! R10 R(3,42) 1.1027 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3493 calculate D2E/DX2 analytically ! ! R12 R(4,40) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5593 calculate D2E/DX2 analytically ! ! R14 R(5,39) 1.0909 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.6042 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.607 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5466 calculate D2E/DX2 analytically ! ! R18 R(7,12) 1.5626 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.1014 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.0964 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.0967 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.0958 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.5381 calculate D2E/DX2 analytically ! ! R24 R(12,17) 1.5389 calculate D2E/DX2 analytically ! ! R25 R(12,21) 1.1011 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.097 calculate D2E/DX2 analytically ! ! R27 R(13,15) 1.0984 calculate D2E/DX2 analytically ! ! R28 R(13,16) 1.0944 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.0967 calculate D2E/DX2 analytically ! ! R30 R(17,19) 1.0957 calculate D2E/DX2 analytically ! ! R31 R(17,20) 1.0979 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.5512 calculate D2E/DX2 analytically ! ! R33 R(23,28) 1.5645 calculate D2E/DX2 analytically ! ! R34 R(23,38) 1.1009 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.0959 calculate D2E/DX2 analytically ! ! R36 R(24,26) 1.0989 calculate D2E/DX2 analytically ! ! R37 R(24,27) 1.0958 calculate D2E/DX2 analytically ! ! R38 R(28,29) 1.5364 calculate D2E/DX2 analytically ! ! R39 R(28,33) 1.5377 calculate D2E/DX2 analytically ! ! R40 R(28,37) 1.1024 calculate D2E/DX2 analytically ! ! R41 R(29,30) 1.097 calculate D2E/DX2 analytically ! ! R42 R(29,31) 1.0959 calculate D2E/DX2 analytically ! ! R43 R(29,32) 1.0978 calculate D2E/DX2 analytically ! ! R44 R(33,34) 1.0971 calculate D2E/DX2 analytically ! ! R45 R(33,35) 1.0953 calculate D2E/DX2 analytically ! ! R46 R(33,36) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,45) 111.248 calculate D2E/DX2 analytically ! ! A2 A(2,1,46) 111.2702 calculate D2E/DX2 analytically ! ! A3 A(2,1,47) 111.2859 calculate D2E/DX2 analytically ! ! A4 A(45,1,46) 107.6582 calculate D2E/DX2 analytically ! ! A5 A(45,1,47) 107.6611 calculate D2E/DX2 analytically ! ! A6 A(46,1,47) 107.5291 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5157 calculate D2E/DX2 analytically ! ! A8 A(1,2,43) 109.5113 calculate D2E/DX2 analytically ! ! A9 A(1,2,44) 109.5609 calculate D2E/DX2 analytically ! ! A10 A(3,2,43) 109.4442 calculate D2E/DX2 analytically ! ! A11 A(3,2,44) 109.3716 calculate D2E/DX2 analytically ! ! A12 A(43,2,44) 106.2414 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.9626 calculate D2E/DX2 analytically ! ! A14 A(2,3,41) 109.4531 calculate D2E/DX2 analytically ! ! A15 A(2,3,42) 109.4875 calculate D2E/DX2 analytically ! ! A16 A(4,3,41) 107.7846 calculate D2E/DX2 analytically ! ! A17 A(4,3,42) 108.1221 calculate D2E/DX2 analytically ! ! A18 A(41,3,42) 104.2722 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 127.733 calculate D2E/DX2 analytically ! ! A20 A(3,4,40) 113.5911 calculate D2E/DX2 analytically ! ! A21 A(5,4,40) 118.6692 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 124.642 calculate D2E/DX2 analytically ! ! A23 A(4,5,39) 116.2286 calculate D2E/DX2 analytically ! ! A24 A(6,5,39) 119.0543 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 120.8769 calculate D2E/DX2 analytically ! ! A26 A(5,6,23) 119.5307 calculate D2E/DX2 analytically ! ! A27 A(7,6,23) 119.5048 calculate D2E/DX2 analytically ! ! A28 A(6,7,8) 111.0046 calculate D2E/DX2 analytically ! ! A29 A(6,7,12) 110.9026 calculate D2E/DX2 analytically ! ! A30 A(6,7,22) 110.0223 calculate D2E/DX2 analytically ! ! A31 A(8,7,12) 112.3338 calculate D2E/DX2 analytically ! ! A32 A(8,7,22) 106.7934 calculate D2E/DX2 analytically ! ! A33 A(12,7,22) 105.5463 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 111.4187 calculate D2E/DX2 analytically ! ! A35 A(7,8,10) 111.7909 calculate D2E/DX2 analytically ! ! A36 A(7,8,11) 111.7645 calculate D2E/DX2 analytically ! ! A37 A(9,8,10) 107.2203 calculate D2E/DX2 analytically ! ! A38 A(9,8,11) 106.8789 calculate D2E/DX2 analytically ! ! A39 A(10,8,11) 107.4942 calculate D2E/DX2 analytically ! ! A40 A(7,12,13) 113.0188 calculate D2E/DX2 analytically ! ! A41 A(7,12,17) 111.1305 calculate D2E/DX2 analytically ! ! A42 A(7,12,21) 107.9743 calculate D2E/DX2 analytically ! ! A43 A(13,12,17) 109.2458 calculate D2E/DX2 analytically ! ! A44 A(13,12,21) 107.2941 calculate D2E/DX2 analytically ! ! A45 A(17,12,21) 107.9759 calculate D2E/DX2 analytically ! ! A46 A(12,13,14) 110.5155 calculate D2E/DX2 analytically ! ! A47 A(12,13,15) 110.9239 calculate D2E/DX2 analytically ! ! A48 A(12,13,16) 112.4504 calculate D2E/DX2 analytically ! ! A49 A(14,13,15) 107.522 calculate D2E/DX2 analytically ! ! A50 A(14,13,16) 107.3932 calculate D2E/DX2 analytically ! ! A51 A(15,13,16) 107.8316 calculate D2E/DX2 analytically ! ! A52 A(12,17,18) 111.0453 calculate D2E/DX2 analytically ! ! A53 A(12,17,19) 112.4631 calculate D2E/DX2 analytically ! ! A54 A(12,17,20) 110.6293 calculate D2E/DX2 analytically ! ! A55 A(18,17,19) 107.756 calculate D2E/DX2 analytically ! ! A56 A(18,17,20) 107.6032 calculate D2E/DX2 analytically ! ! A57 A(19,17,20) 107.1267 calculate D2E/DX2 analytically ! ! A58 A(6,23,24) 109.178 calculate D2E/DX2 analytically ! ! A59 A(6,23,28) 117.9609 calculate D2E/DX2 analytically ! ! A60 A(6,23,38) 108.1634 calculate D2E/DX2 analytically ! ! A61 A(24,23,28) 110.5786 calculate D2E/DX2 analytically ! ! A62 A(24,23,38) 105.7685 calculate D2E/DX2 analytically ! ! A63 A(28,23,38) 104.398 calculate D2E/DX2 analytically ! ! A64 A(23,24,25) 111.5835 calculate D2E/DX2 analytically ! ! A65 A(23,24,26) 110.6747 calculate D2E/DX2 analytically ! ! A66 A(23,24,27) 112.5687 calculate D2E/DX2 analytically ! ! A67 A(25,24,26) 107.2037 calculate D2E/DX2 analytically ! ! A68 A(25,24,27) 107.1526 calculate D2E/DX2 analytically ! ! A69 A(26,24,27) 107.3919 calculate D2E/DX2 analytically ! ! A70 A(23,28,29) 112.0475 calculate D2E/DX2 analytically ! ! A71 A(23,28,33) 115.8149 calculate D2E/DX2 analytically ! ! A72 A(23,28,37) 105.2621 calculate D2E/DX2 analytically ! ! A73 A(29,28,33) 109.7305 calculate D2E/DX2 analytically ! ! A74 A(29,28,37) 106.9095 calculate D2E/DX2 analytically ! ! A75 A(33,28,37) 106.4461 calculate D2E/DX2 analytically ! ! A76 A(28,29,30) 110.8609 calculate D2E/DX2 analytically ! ! A77 A(28,29,31) 111.6661 calculate D2E/DX2 analytically ! ! A78 A(28,29,32) 111.3204 calculate D2E/DX2 analytically ! ! A79 A(30,29,31) 107.7686 calculate D2E/DX2 analytically ! ! A80 A(30,29,32) 107.3001 calculate D2E/DX2 analytically ! ! A81 A(31,29,32) 107.7298 calculate D2E/DX2 analytically ! ! A82 A(28,33,34) 109.9285 calculate D2E/DX2 analytically ! ! A83 A(28,33,35) 111.6457 calculate D2E/DX2 analytically ! ! A84 A(28,33,36) 112.3286 calculate D2E/DX2 analytically ! ! A85 A(34,33,35) 107.393 calculate D2E/DX2 analytically ! ! A86 A(34,33,36) 107.326 calculate D2E/DX2 analytically ! ! A87 A(35,33,36) 108.0003 calculate D2E/DX2 analytically ! ! D1 D(45,1,2,3) -179.929 calculate D2E/DX2 analytically ! ! D2 D(45,1,2,43) -57.9777 calculate D2E/DX2 analytically ! ! D3 D(45,1,2,44) 58.1773 calculate D2E/DX2 analytically ! ! D4 D(46,1,2,3) -59.8877 calculate D2E/DX2 analytically ! ! D5 D(46,1,2,43) 62.0635 calculate D2E/DX2 analytically ! ! D6 D(46,1,2,44) 178.2186 calculate D2E/DX2 analytically ! ! D7 D(47,1,2,3) 60.0155 calculate D2E/DX2 analytically ! ! D8 D(47,1,2,43) -178.0333 calculate D2E/DX2 analytically ! ! D9 D(47,1,2,44) -61.8782 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.395 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,41) -56.4995 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,42) 57.2243 calculate D2E/DX2 analytically ! ! D13 D(43,2,3,4) 58.6157 calculate D2E/DX2 analytically ! ! D14 D(43,2,3,41) -178.4888 calculate D2E/DX2 analytically ! ! D15 D(43,2,3,42) -64.7649 calculate D2E/DX2 analytically ! ! D16 D(44,2,3,4) -57.394 calculate D2E/DX2 analytically ! ! D17 D(44,2,3,41) 65.5015 calculate D2E/DX2 analytically ! ! D18 D(44,2,3,42) 179.2253 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.9851 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,40) 178.9789 calculate D2E/DX2 analytically ! ! D21 D(41,3,4,5) -125.7357 calculate D2E/DX2 analytically ! ! D22 D(41,3,4,40) 55.2284 calculate D2E/DX2 analytically ! ! D23 D(42,3,4,5) 122.0919 calculate D2E/DX2 analytically ! ! D24 D(42,3,4,40) -56.944 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -176.8067 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,39) 0.0012 calculate D2E/DX2 analytically ! ! D27 D(40,4,5,6) 2.1863 calculate D2E/DX2 analytically ! ! D28 D(40,4,5,39) 178.9942 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -18.4048 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,23) 165.0133 calculate D2E/DX2 analytically ! ! D31 D(39,5,6,7) 164.8709 calculate D2E/DX2 analytically ! ! D32 D(39,5,6,23) -11.711 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) 123.1179 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,12) -111.2651 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,22) 5.1281 calculate D2E/DX2 analytically ! ! D36 D(23,6,7,8) -60.2993 calculate D2E/DX2 analytically ! ! D37 D(23,6,7,12) 65.3177 calculate D2E/DX2 analytically ! ! D38 D(23,6,7,22) -178.2891 calculate D2E/DX2 analytically ! ! D39 D(5,6,23,24) 65.3994 calculate D2E/DX2 analytically ! ! D40 D(5,6,23,28) -61.8982 calculate D2E/DX2 analytically ! ! D41 D(5,6,23,38) -179.9608 calculate D2E/DX2 analytically ! ! D42 D(7,6,23,24) -111.2299 calculate D2E/DX2 analytically ! ! D43 D(7,6,23,28) 121.4725 calculate D2E/DX2 analytically ! ! D44 D(7,6,23,38) 3.41 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) -52.1647 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,10) 67.7893 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,11) -171.6661 calculate D2E/DX2 analytically ! ! D48 D(12,7,8,9) -176.9781 calculate D2E/DX2 analytically ! ! D49 D(12,7,8,10) -57.024 calculate D2E/DX2 analytically ! ! D50 D(12,7,8,11) 63.5205 calculate D2E/DX2 analytically ! ! D51 D(22,7,8,9) 67.7672 calculate D2E/DX2 analytically ! ! D52 D(22,7,8,10) -172.2788 calculate D2E/DX2 analytically ! ! D53 D(22,7,8,11) -51.7342 calculate D2E/DX2 analytically ! ! D54 D(6,7,12,13) -175.4387 calculate D2E/DX2 analytically ! ! D55 D(6,7,12,17) 61.3208 calculate D2E/DX2 analytically ! ! D56 D(6,7,12,21) -56.9229 calculate D2E/DX2 analytically ! ! D57 D(8,7,12,13) -50.5692 calculate D2E/DX2 analytically ! ! D58 D(8,7,12,17) -173.8097 calculate D2E/DX2 analytically ! ! D59 D(8,7,12,21) 67.9467 calculate D2E/DX2 analytically ! ! D60 D(22,7,12,13) 65.4392 calculate D2E/DX2 analytically ! ! D61 D(22,7,12,17) -57.8013 calculate D2E/DX2 analytically ! ! D62 D(22,7,12,21) -176.045 calculate D2E/DX2 analytically ! ! D63 D(7,12,13,14) -176.6159 calculate D2E/DX2 analytically ! ! D64 D(7,12,13,15) -57.4577 calculate D2E/DX2 analytically ! ! D65 D(7,12,13,16) 63.3867 calculate D2E/DX2 analytically ! ! D66 D(17,12,13,14) -52.3386 calculate D2E/DX2 analytically ! ! D67 D(17,12,13,15) 66.8196 calculate D2E/DX2 analytically ! ! D68 D(17,12,13,16) -172.336 calculate D2E/DX2 analytically ! ! D69 D(21,12,13,14) 64.4735 calculate D2E/DX2 analytically ! ! D70 D(21,12,13,15) -176.3683 calculate D2E/DX2 analytically ! ! D71 D(21,12,13,16) -55.5239 calculate D2E/DX2 analytically ! ! D72 D(7,12,17,18) -178.0169 calculate D2E/DX2 analytically ! ! D73 D(7,12,17,19) -57.1747 calculate D2E/DX2 analytically ! ! D74 D(7,12,17,20) 62.5708 calculate D2E/DX2 analytically ! ! D75 D(13,12,17,18) 56.605 calculate D2E/DX2 analytically ! ! D76 D(13,12,17,19) 177.4473 calculate D2E/DX2 analytically ! ! D77 D(13,12,17,20) -62.8072 calculate D2E/DX2 analytically ! ! D78 D(21,12,17,18) -59.7742 calculate D2E/DX2 analytically ! ! D79 D(21,12,17,19) 61.068 calculate D2E/DX2 analytically ! ! D80 D(21,12,17,20) -179.1864 calculate D2E/DX2 analytically ! ! D81 D(6,23,24,25) 61.8576 calculate D2E/DX2 analytically ! ! D82 D(6,23,24,26) -178.8512 calculate D2E/DX2 analytically ! ! D83 D(6,23,24,27) -58.6648 calculate D2E/DX2 analytically ! ! D84 D(28,23,24,25) -166.7787 calculate D2E/DX2 analytically ! ! D85 D(28,23,24,26) -47.4874 calculate D2E/DX2 analytically ! ! D86 D(28,23,24,27) 72.699 calculate D2E/DX2 analytically ! ! D87 D(38,23,24,25) -54.3205 calculate D2E/DX2 analytically ! ! D88 D(38,23,24,26) 64.9708 calculate D2E/DX2 analytically ! ! D89 D(38,23,24,27) -174.8428 calculate D2E/DX2 analytically ! ! D90 D(6,23,28,29) -61.6067 calculate D2E/DX2 analytically ! ! D91 D(6,23,28,33) 65.3004 calculate D2E/DX2 analytically ! ! D92 D(6,23,28,37) -177.4421 calculate D2E/DX2 analytically ! ! D93 D(24,23,28,29) 171.7687 calculate D2E/DX2 analytically ! ! D94 D(24,23,28,33) -61.3241 calculate D2E/DX2 analytically ! ! D95 D(24,23,28,37) 55.9333 calculate D2E/DX2 analytically ! ! D96 D(38,23,28,29) 58.4359 calculate D2E/DX2 analytically ! ! D97 D(38,23,28,33) -174.6569 calculate D2E/DX2 analytically ! ! D98 D(38,23,28,37) -57.3995 calculate D2E/DX2 analytically ! ! D99 D(23,28,29,30) -173.0574 calculate D2E/DX2 analytically ! ! D100 D(23,28,29,31) -52.8722 calculate D2E/DX2 analytically ! ! D101 D(23,28,29,32) 67.5788 calculate D2E/DX2 analytically ! ! D102 D(33,28,29,30) 56.8236 calculate D2E/DX2 analytically ! ! D103 D(33,28,29,31) 177.0088 calculate D2E/DX2 analytically ! ! D104 D(33,28,29,32) -62.5402 calculate D2E/DX2 analytically ! ! D105 D(37,28,29,30) -58.2256 calculate D2E/DX2 analytically ! ! D106 D(37,28,29,31) 61.9597 calculate D2E/DX2 analytically ! ! D107 D(37,28,29,32) -177.5893 calculate D2E/DX2 analytically ! ! D108 D(23,28,33,34) 171.3915 calculate D2E/DX2 analytically ! ! D109 D(23,28,33,35) -69.5325 calculate D2E/DX2 analytically ! ! D110 D(23,28,33,36) 51.9614 calculate D2E/DX2 analytically ! ! D111 D(29,28,33,34) -60.5481 calculate D2E/DX2 analytically ! ! D112 D(29,28,33,35) 58.5279 calculate D2E/DX2 analytically ! ! D113 D(29,28,33,36) -179.9782 calculate D2E/DX2 analytically ! ! D114 D(37,28,33,34) 54.7961 calculate D2E/DX2 analytically ! ! D115 D(37,28,33,35) 173.8721 calculate D2E/DX2 analytically ! ! D116 D(37,28,33,36) -64.634 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 0.325752 -0.779025 -0.530633 2 6 0 -0.388497 0.114644 -1.549801 3 6 0 -1.811052 -0.364437 -1.854723 4 6 0 -2.600625 0.435230 -2.856666 5 6 0 -2.219932 1.557531 -3.501779 6 5 0 -3.125937 2.370237 -4.476557 7 6 0 -4.433705 1.709018 -5.129341 8 6 0 -5.697012 2.538896 -4.801497 9 1 0 -5.786784 2.722932 -3.724353 10 1 0 -5.681871 3.516757 -5.297796 11 1 0 -6.613055 2.025081 -5.113912 12 6 0 -4.243991 1.498231 -6.665953 13 6 0 -5.510004 0.969764 -7.361356 14 1 0 -5.314237 0.780106 -8.423968 15 1 0 -5.838483 0.023113 -6.911520 16 1 0 -6.344260 1.675643 -7.303316 17 6 0 -3.071188 0.544580 -6.954463 18 1 0 -2.917007 0.425169 -8.033706 19 1 0 -2.129058 0.895963 -6.519191 20 1 0 -3.269705 -0.450560 -6.535308 21 1 0 -4.006646 2.474651 -7.116111 22 1 0 -4.596392 0.703162 -4.711278 23 6 0 -2.699730 3.861780 -4.896215 24 6 0 -1.385697 3.803947 -5.718607 25 1 0 -1.514968 3.233657 -6.645483 26 1 0 -1.060309 4.814669 -6.001581 27 1 0 -0.563015 3.338099 -5.164616 28 6 0 -2.594902 4.939793 -3.767258 29 6 0 -3.940644 5.169556 -3.062472 30 1 0 -3.876110 6.011423 -2.362119 31 1 0 -4.739904 5.390949 -3.778787 32 1 0 -4.244511 4.286838 -2.484766 33 6 0 -1.493354 4.707544 -2.719849 34 1 0 -1.403778 5.586946 -2.070105 35 1 0 -1.719842 3.848634 -2.078961 36 1 0 -0.512506 4.538956 -3.177756 37 1 0 -2.339887 5.878792 -4.285426 38 1 0 -3.464726 4.257146 -5.582049 39 1 0 -1.221358 1.931167 -3.270904 40 1 0 -3.598602 0.035844 -3.045287 41 1 0 -1.779200 -1.408782 -2.207228 42 1 0 -2.392079 -0.411073 -0.918672 43 1 0 -0.422814 1.145349 -1.173217 44 1 0 0.192275 0.147111 -2.480959 45 1 0 1.339737 -0.417247 -0.327082 46 1 0 -0.215580 -0.806248 0.423149 47 1 0 0.407219 -1.810945 -0.893886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532155 0.000000 3 C 2.547750 1.531718 0.000000 4 C 3.930461 2.589244 1.505583 0.000000 5 C 4.557160 3.040772 2.563969 1.349318 0.000000 6 B 6.115743 4.598606 4.010159 2.577645 1.559336 7 C 7.070424 5.631948 4.679812 3.185556 2.751853 8 C 8.094600 6.680633 5.675694 4.218458 3.839587 9 H 7.734768 6.377566 5.369712 4.017222 3.759006 10 H 8.790399 7.324046 6.473149 4.994898 4.364547 11 H 8.775904 7.422788 6.276252 4.870562 4.702882 12 C 7.981891 6.553942 5.704091 4.282674 3.756638 13 C 9.152763 7.793281 6.766486 5.389105 5.105524 14 H 9.825736 8.482919 7.532413 6.203022 5.865752 15 H 8.908250 7.645832 6.476232 5.205325 5.203334 16 H 9.817519 8.426789 7.375572 5.943579 5.610322 17 C 7.386252 6.049136 5.331191 4.126176 3.697531 18 H 8.262062 6.966406 6.326645 5.186709 4.722978 19 H 6.685394 5.323049 4.842210 3.721390 3.090422 20 H 7.006519 5.785852 4.903361 3.842486 3.786390 21 H 8.527871 7.045881 6.368928 4.927373 4.134834 22 H 6.625871 5.296005 4.130108 2.737601 2.800071 23 C 7.053291 5.530037 5.282171 3.988838 2.735730 24 C 7.130761 5.655467 5.699645 4.584214 3.264454 25 H 7.541966 6.079733 5.998777 4.833734 3.631700 26 H 7.946184 6.508449 6.677064 5.607366 4.266460 27 H 6.262141 4.846442 5.120718 4.231446 2.946324 28 C 7.191024 5.750426 5.692720 4.595683 3.413323 29 C 7.745835 6.360665 6.051355 4.924617 4.024992 30 H 8.192690 6.898935 6.721123 5.741547 4.886604 31 H 8.618581 7.193227 6.738298 5.475945 4.595877 32 H 7.097105 5.757622 5.287063 4.204231 3.547161 33 C 6.180958 4.866667 5.155033 4.415590 3.325945 34 H 6.773982 5.589956 5.969190 5.347084 4.353388 35 H 5.291218 3.999396 4.220020 3.609977 2.742928 36 H 5.999238 4.715946 5.242127 4.615616 3.450969 37 H 8.095099 6.672104 6.720557 5.633978 4.393380 38 H 8.077595 6.548475 6.163329 4.772990 3.628354 39 H 4.153044 2.637349 2.760997 2.076488 1.090898 40 H 4.731601 3.542240 2.184720 1.091350 2.103484 41 H 2.763763 2.164969 1.102692 2.120587 3.266362 42 H 2.769940 2.165420 1.102705 2.124980 3.252303 43 H 2.162517 1.097882 2.161275 2.842733 2.970140 44 H 2.163173 1.097910 2.160365 2.832748 2.974912 45 H 1.095666 2.182829 3.501992 4.759408 5.162334 46 H 1.097033 2.184142 2.815925 4.241096 5.000994 47 H 1.097018 2.184327 2.817148 4.236146 5.004964 6 7 8 9 10 6 B 0.000000 7 C 1.604243 0.000000 8 C 2.597010 1.546650 0.000000 9 H 2.787528 2.198372 1.096433 0.000000 10 H 2.919203 2.203229 1.096702 1.765471 0.000000 11 H 3.561649 2.202204 1.095784 1.760850 1.768054 12 C 2.608427 1.562561 2.582722 3.540214 2.830866 13 C 3.995894 2.585886 3.008327 4.046974 3.282528 14 H 4.785313 3.534513 4.045017 5.107275 4.171015 15 H 4.335429 2.826984 3.286545 4.177288 3.851517 16 H 4.339428 2.894392 2.724562 3.770487 2.801887 17 C 3.078317 2.558014 3.937958 4.749031 4.288829 18 H 4.059587 3.519087 4.758513 5.664438 4.968661 19 H 2.709170 2.811429 4.287190 4.952564 4.580704 20 H 3.495142 2.827616 4.223123 4.930335 4.805163 21 H 2.784564 2.171596 2.866864 3.838562 2.683027 22 H 2.235279 1.101358 2.142294 2.543723 3.072229 23 C 1.607005 2.774058 3.277605 3.492869 3.028774 24 C 2.574227 3.745172 4.585726 4.951284 4.326277 25 H 2.836363 3.625222 4.623037 5.200217 4.388564 26 H 3.545104 4.667512 5.302675 5.648070 4.851673 27 H 2.824668 4.199689 5.208503 5.453489 5.123704 28 C 2.718036 3.959087 4.056728 3.886441 3.727863 29 C 3.240304 4.060835 3.609627 3.135647 3.280288 30 H 4.276896 5.145786 4.617866 4.039867 4.254683 31 H 3.495208 3.933748 3.177451 2.866572 2.589843 32 H 2.981913 3.697936 3.245351 2.522099 3.251488 33 C 3.348785 4.841743 5.167885 4.835417 5.060382 34 H 4.370820 5.794628 5.931523 5.490888 5.745064 35 H 3.148211 4.609537 4.994547 4.529298 5.115538 36 H 3.635965 5.214693 5.789289 5.604883 5.679947 37 H 3.600606 4.741654 4.763562 4.706947 4.215799 38 H 2.212988 2.763480 2.923140 3.346162 2.354721 39 H 2.296476 3.717836 4.769017 4.655708 5.149618 40 H 2.778729 2.800034 3.708486 3.531248 4.640104 41 H 4.609180 5.030488 6.137071 5.952601 7.003099 42 H 4.575235 5.137388 5.890775 5.405354 6.739979 43 H 4.440640 5.661792 6.551607 6.145668 7.091785 44 H 4.464889 5.554563 6.766774 6.627974 7.334486 45 H 6.703018 7.804827 8.847316 8.496439 9.459777 46 H 6.524367 7.412779 8.278467 7.790713 9.016537 47 H 6.542248 7.332378 8.452939 8.181275 9.211724 11 12 13 14 15 11 H 0.000000 12 C 2.880775 0.000000 13 C 2.716877 1.538067 0.000000 14 H 3.767408 2.179850 1.097014 0.000000 15 H 2.799863 2.186019 1.098362 1.770698 0.000000 16 H 2.233349 2.202007 1.094357 1.766011 1.772053 17 C 4.257268 1.538882 2.508818 2.691874 2.816326 18 H 4.974504 2.187030 2.733546 2.454586 3.155309 19 H 4.832799 2.203907 3.485037 3.713079 3.830878 20 H 4.396266 2.182679 2.778240 3.043302 2.639038 21 H 3.317270 1.101077 2.141242 2.508339 3.067169 22 H 2.444691 2.139410 2.815790 3.782233 2.616547 23 C 4.328390 3.332128 4.726343 5.364457 5.352438 24 C 5.554754 3.792577 5.266985 5.647656 5.961967 25 H 5.458650 3.234145 4.647365 4.859770 5.391767 26 H 6.277161 4.644996 6.035899 6.343624 6.827734 27 H 6.191088 4.380493 5.908247 6.304031 6.470809 28 C 5.143401 4.792315 6.097253 6.810487 6.676897 29 C 4.608460 5.153224 6.211404 7.063969 6.700958 30 H 5.563645 6.247177 7.285623 8.135164 7.772246 31 H 4.076803 4.871849 5.742363 6.570194 6.311463 32 H 4.199757 5.025799 6.032047 6.979657 6.349508 33 C 6.256076 5.782511 7.186659 7.909545 7.641607 34 H 7.006298 6.775413 8.134913 8.875189 8.605937 35 H 6.039852 5.739009 7.110339 7.911678 7.412924 36 H 6.876406 5.944536 7.430789 8.044147 7.918324 37 H 5.813556 5.336837 6.603752 7.209083 7.309276 38 H 3.887575 3.064917 4.260984 4.856646 5.032818 39 H 5.698762 4.566191 6.004047 6.680618 6.181634 40 H 4.162115 3.957818 4.811873 5.694518 4.468220 41 H 6.603512 5.865675 6.792747 7.479008 6.376399 42 H 6.430515 6.332950 7.289468 8.141706 6.926792 43 H 7.390676 6.700453 8.012702 8.754017 7.969755 44 H 7.534702 6.246612 7.550564 8.126605 7.484336 45 H 9.598208 8.661891 9.915834 10.548392 9.750671 46 H 8.922061 8.473140 9.580380 10.333649 9.279130 47 H 9.044775 8.117953 9.196415 9.805648 8.864789 16 17 18 19 20 16 H 0.000000 17 C 3.480518 0.000000 18 H 3.720647 1.096721 0.000000 19 H 4.357830 1.095692 1.770951 0.000000 20 H 3.816211 1.097909 1.771015 1.764783 0.000000 21 H 2.477479 2.150903 2.495930 2.524659 3.072014 22 H 3.274053 2.717218 3.733114 3.064875 2.533428 23 C 4.884253 3.921502 4.658471 3.428671 4.648416 24 C 5.623907 3.871910 4.372726 3.106427 4.724120 25 H 5.116856 3.122247 3.432271 2.420303 4.082241 26 H 6.282368 4.815110 5.181175 4.094679 5.734887 27 H 6.384402 4.159114 4.717851 3.201779 4.853751 28 C 6.100498 5.450048 6.219981 4.913522 6.096996 29 C 5.997462 6.106877 6.947676 5.787429 6.640516 30 H 7.021836 7.184977 8.018292 6.819190 7.716246 31 H 5.366541 6.029662 6.788687 5.876328 6.624434 32 H 5.869047 5.946375 6.889521 5.678887 6.308731 33 C 7.330204 6.144248 6.971557 5.419158 6.657266 34 H 8.191041 7.215446 8.031086 6.505822 7.737648 35 H 7.307600 6.042634 6.972253 5.348024 6.383116 36 H 7.695983 6.063448 6.803316 5.200944 6.615932 37 H 6.542868 6.009357 6.642640 5.464680 6.781388 38 H 4.233041 3.977630 4.581994 3.736281 4.807207 39 H 6.524551 4.348919 5.275181 3.528021 4.530417 40 H 5.325260 3.977265 5.049799 3.868769 3.539069 41 H 7.504902 5.293495 6.213359 4.901763 4.676758 42 H 7.793446 6.148596 7.183214 5.757025 5.684926 43 H 8.539488 6.387301 7.335255 5.617197 6.277239 44 H 8.265460 5.551613 6.370082 4.717699 5.364723 45 H 10.587343 8.018949 8.844297 7.217983 7.732408 46 H 10.169502 8.025484 8.962840 7.399663 7.607517 47 H 9.940803 7.374172 8.187046 6.738258 6.869939 21 22 23 24 25 21 H 0.000000 22 H 3.044535 0.000000 23 C 2.925764 3.688956 0.000000 24 C 3.254138 4.575822 1.551244 0.000000 25 H 2.646892 4.431673 2.204119 1.095920 0.000000 26 H 3.924126 5.574339 2.194888 1.098868 1.766614 27 H 4.051231 4.839064 2.216266 1.095777 1.763545 28 C 4.391442 4.779768 1.564495 2.561267 3.515869 29 C 4.868147 4.805959 2.571528 3.930356 4.740208 30 H 5.926739 5.849358 3.525120 4.726639 5.624783 31 H 4.492238 4.781787 2.783759 4.187145 4.824114 32 H 4.978952 4.233665 2.895188 4.343240 5.086371 33 C 5.534399 5.443319 2.628161 3.133789 4.193258 34 H 6.474834 6.404681 3.555642 4.060909 5.146301 35 H 5.700016 5.009754 2.982830 3.655226 4.612298 36 H 5.655175 5.808884 2.862799 2.785430 3.838471 37 H 4.730649 5.662183 2.137963 2.696195 3.639656 38 H 2.413362 3.830107 1.100864 2.132229 2.445400 39 H 4.778997 3.869565 2.924805 3.086351 3.629114 40 H 4.762970 2.053394 4.344156 5.122713 5.246804 41 H 6.643771 4.320549 5.988059 6.297394 6.428076 42 H 7.024420 4.525967 5.845748 6.466728 6.844687 43 H 7.066037 5.489277 5.140434 5.353117 5.958148 44 H 6.673306 5.311766 5.291117 5.132719 5.457536 45 H 9.112507 7.464189 7.450124 7.369872 7.835855 46 H 9.054111 6.916082 7.500475 7.768156 8.244683 47 H 8.750121 6.777119 7.606023 7.617053 7.888199 26 27 28 29 30 26 H 0.000000 27 H 1.768635 0.000000 28 C 2.713454 2.940510 0.000000 29 C 4.130452 4.379683 1.536404 0.000000 30 H 4.754644 5.096788 2.182728 1.096995 0.000000 31 H 4.337319 4.856039 2.191965 1.095873 1.771461 32 H 4.773441 4.651357 2.189143 1.097848 1.767754 33 C 3.311913 2.952591 1.537665 2.513976 2.739635 34 H 4.021304 3.916656 2.172075 2.755848 2.525446 35 H 4.093306 3.334690 2.192420 2.764796 3.067137 36 H 2.889652 2.322115 2.201035 3.487560 3.761284 37 H 2.390578 3.222634 1.102384 2.135663 2.465093 38 H 2.503610 3.072267 2.125104 2.721627 3.689806 39 H 3.974558 2.449289 3.344371 4.233807 4.951978 40 H 6.166018 4.960970 5.057407 5.145122 6.020902 41 H 7.324292 5.723472 6.588130 6.976949 7.712357 42 H 7.410665 5.952294 6.065257 6.175545 6.747914 43 H 6.097820 4.556213 5.083780 5.669097 6.084194 44 H 5.979117 4.237320 5.691460 6.530248 7.138350 45 H 8.082889 6.412863 7.484254 8.159482 8.524918 46 H 8.578195 6.965590 7.499178 7.857220 8.224223 47 H 8.493583 6.759670 7.927260 8.504944 9.038366 31 32 33 34 35 31 H 0.000000 32 H 1.771712 0.000000 33 C 3.482597 2.793050 0.000000 34 H 3.753364 3.151506 1.097059 0.000000 35 H 3.793273 2.594351 1.095336 1.766835 0.000000 36 H 4.354081 3.804164 1.095520 1.766223 1.772443 37 H 2.500951 3.066641 2.130604 2.422627 3.061779 38 H 2.482608 3.194074 3.504476 4.283646 3.934861 39 H 4.960665 3.912372 2.843574 3.852261 2.312119 40 H 5.524286 4.336166 5.134468 6.048385 4.359001 41 H 7.581022 6.212477 6.144423 7.007136 5.259315 42 H 6.881569 5.287204 5.500199 6.186984 4.465789 43 H 6.591766 5.118055 4.028320 4.636215 3.132156 44 H 7.314956 6.068149 4.867850 5.684012 4.185578 45 H 9.089083 7.613662 6.325758 6.827543 5.534242 46 H 8.748201 7.115321 6.474029 6.964271 5.494660 47 H 9.310360 7.832781 7.031146 7.706621 6.161138 36 37 38 39 40 36 H 0.000000 37 H 2.522185 0.000000 38 H 3.817806 2.361403 0.000000 39 H 2.704017 4.226595 3.972942 0.000000 40 H 5.460728 6.104289 4.926710 3.048679 0.000000 41 H 6.158086 7.598816 6.806846 3.549346 2.469718 42 H 5.756652 7.134435 6.685052 3.519897 2.485543 43 H 3.942435 5.980510 6.194700 2.378124 3.849841 44 H 4.502282 6.520745 6.315283 2.409404 3.834266 45 H 6.010082 8.297483 8.517481 4.554157 5.655185 46 H 6.451813 8.448262 8.500430 4.706492 4.917724 47 H 6.810521 8.842013 8.590260 4.722911 4.907724 41 42 43 44 45 41 H 0.000000 42 H 1.741098 0.000000 43 H 3.071245 2.522944 0.000000 44 H 2.526351 3.071026 1.756418 0.000000 45 H 3.774369 3.778422 2.502846 2.504866 0.000000 46 H 3.118789 2.587238 2.529834 3.083681 1.770079 47 H 2.582060 3.129908 3.083286 2.529622 1.770099 46 47 46 H 0.000000 47 H 1.769710 0.000000 Stoichiometry C15H31B Framework group C1[X(C15H31B)] Deg. of freedom 135 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 5.431677 -1.060209 -0.083646 2 6 0 3.959964 -0.650490 -0.200645 3 6 0 3.054889 -1.435613 0.753600 4 6 0 1.582969 -1.121834 0.711449 5 6 0 0.957096 -0.197395 -0.046412 6 5 0 -0.568859 0.116809 0.018881 7 6 0 -1.596266 -0.924039 0.678172 8 6 0 -2.393737 -0.263598 1.827077 9 1 0 -1.726910 0.217335 2.552481 10 1 0 -3.079726 0.507336 1.455815 11 1 0 -2.990780 -0.996680 2.381039 12 6 0 -2.528513 -1.550990 -0.407852 13 6 0 -3.607407 -2.472929 0.185161 14 1 0 -4.198631 -2.936589 -0.614159 15 1 0 -3.152448 -3.282289 0.771974 16 1 0 -4.303190 -1.936305 0.837493 17 6 0 -1.714039 -2.331264 -1.454733 18 1 0 -2.366123 -2.741147 -2.235489 19 1 0 -0.956629 -1.709191 -1.944525 20 1 0 -1.187430 -3.173045 -0.986233 21 1 0 -3.048145 -0.729429 -0.924951 22 1 0 -1.045455 -1.770057 1.118458 23 6 0 -1.129883 1.463237 -0.655544 24 6 0 -0.925606 1.387255 -2.191401 25 1 0 -1.481619 0.551505 -2.631187 26 1 0 -1.282977 2.306337 -2.676256 27 1 0 0.126259 1.257756 -2.469853 28 6 0 -0.614993 2.831880 -0.099353 29 6 0 -0.982413 3.028396 1.379471 30 1 0 -0.722453 4.039779 1.715512 31 1 0 -2.054819 2.883780 1.552591 32 1 0 -0.441674 2.321665 2.022436 33 6 0 0.881857 3.117649 -0.304751 34 1 0 1.107105 4.153337 -0.021641 35 1 0 1.506476 2.465513 0.315193 36 1 0 1.190591 2.990122 -1.348104 37 1 0 -1.160767 3.600926 -0.670273 38 1 0 -2.219173 1.496886 -0.499932 39 1 0 1.591899 0.393821 -0.707885 40 1 0 0.988043 -1.724410 1.399932 41 1 0 3.174428 -2.515914 0.567614 42 1 0 3.405431 -1.297764 1.789977 43 1 0 3.861125 0.423826 0.002880 44 1 0 3.617670 -0.800206 -1.233033 45 1 0 6.059842 -0.485686 -0.773438 46 1 0 5.812115 -0.892010 0.931470 47 1 0 5.568700 -2.123572 -0.315880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5030400 0.3113285 0.2360299 Standard basis: 6-31G(d) (6D, 7F) There are 302 symmetry adapted cartesian basis functions of A symmetry. There are 302 symmetry adapted basis functions of A symmetry. 302 basis functions, 572 primitive gaussians, 302 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1152.9218738208 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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= 302 RedAO= T EigKep= 1.90D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Initial guess from the checkpoint file: "/scratch/webmo-13362/513611/Gau-24112.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) = -615.125198901 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 302 NBasis= 302 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 302 NOA= 63 NOB= 63 NVA= 239 NVB= 239 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 48 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=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 1.34D+02 4.81D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 9.30D+00 5.81D-01. 141 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.58D-02 4.23D-02. 141 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.00D-04 7.74D-04. 141 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 7.39D-08 2.06D-05. 54 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 4.25D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.20D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 762 with 144 vectors. Isotropic polarizability for W= 0.000000 174.72 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19847 -10.19012 -10.18389 -10.18199 -10.18083 Alpha occ. eigenvalues -- -10.17660 -10.16900 -10.16568 -10.16543 -10.16453 Alpha occ. eigenvalues -- -10.16439 -10.16297 -10.15433 -10.15386 -10.15385 Alpha occ. eigenvalues -- -6.72515 -0.80742 -0.79815 -0.79067 -0.74858 Alpha occ. eigenvalues -- -0.72305 -0.71852 -0.67775 -0.67266 -0.67025 Alpha occ. eigenvalues -- -0.61736 -0.60828 -0.60668 -0.55176 -0.54487 Alpha occ. eigenvalues -- -0.52815 -0.46877 -0.46516 -0.45714 -0.44868 Alpha occ. eigenvalues -- -0.43439 -0.43196 -0.42892 -0.41553 -0.41258 Alpha occ. eigenvalues -- -0.40478 -0.39815 -0.39398 -0.38390 -0.37787 Alpha occ. eigenvalues -- -0.37444 -0.37188 -0.36951 -0.36615 -0.35104 Alpha occ. eigenvalues -- -0.34614 -0.34305 -0.33650 -0.33539 -0.32938 Alpha occ. eigenvalues -- -0.32244 -0.31291 -0.30973 -0.30478 -0.30105 Alpha occ. eigenvalues -- -0.27193 -0.26593 -0.24905 Alpha virt. eigenvalues -- -0.03949 0.06955 0.07972 0.09255 0.09473 Alpha virt. eigenvalues -- 0.10893 0.11737 0.12034 0.13200 0.13726 Alpha virt. eigenvalues -- 0.14061 0.14259 0.14830 0.15293 0.15359 Alpha virt. eigenvalues -- 0.15564 0.16878 0.16942 0.17204 0.18246 Alpha virt. eigenvalues -- 0.18706 0.18831 0.18896 0.19131 0.19517 Alpha virt. eigenvalues -- 0.20729 0.20834 0.21417 0.21757 0.22073 Alpha virt. eigenvalues -- 0.22968 0.23428 0.23785 0.23939 0.24737 Alpha virt. eigenvalues -- 0.24872 0.25579 0.26017 0.26910 0.27660 Alpha virt. eigenvalues -- 0.28377 0.28924 0.29130 0.31786 0.33374 Alpha virt. eigenvalues -- 0.36400 0.38101 0.44838 0.48146 0.48424 Alpha virt. eigenvalues -- 0.49639 0.49919 0.50920 0.52306 0.53230 Alpha virt. eigenvalues -- 0.53990 0.54587 0.54998 0.56586 0.57004 Alpha virt. eigenvalues -- 0.57838 0.58663 0.59813 0.60532 0.60895 Alpha virt. eigenvalues -- 0.61820 0.63101 0.64526 0.65389 0.66700 Alpha virt. eigenvalues -- 0.67331 0.68206 0.69067 0.69646 0.71268 Alpha virt. eigenvalues -- 0.72139 0.72866 0.73692 0.75041 0.75746 Alpha virt. eigenvalues -- 0.78166 0.79936 0.81028 0.81463 0.82735 Alpha virt. eigenvalues -- 0.83177 0.84163 0.84950 0.85618 0.85853 Alpha virt. eigenvalues -- 0.86519 0.87432 0.87992 0.88431 0.89205 Alpha virt. eigenvalues -- 0.89445 0.90411 0.91020 0.91342 0.91903 Alpha virt. eigenvalues -- 0.92156 0.92490 0.93163 0.93395 0.93849 Alpha virt. eigenvalues -- 0.93980 0.94382 0.94483 0.95265 0.95755 Alpha virt. eigenvalues -- 0.97003 0.97356 0.97808 0.98553 0.99879 Alpha virt. eigenvalues -- 1.00065 1.00350 1.01522 1.02046 1.02404 Alpha virt. eigenvalues -- 1.03700 1.05852 1.06620 1.06953 1.07590 Alpha virt. eigenvalues -- 1.09876 1.12854 1.14549 1.18669 1.23838 Alpha virt. eigenvalues -- 1.25209 1.28254 1.30493 1.34272 1.36856 Alpha virt. eigenvalues -- 1.38105 1.39560 1.42634 1.44088 1.46745 Alpha virt. eigenvalues -- 1.48365 1.50033 1.52401 1.53364 1.53694 Alpha virt. eigenvalues -- 1.57516 1.57750 1.60202 1.62186 1.64673 Alpha virt. eigenvalues -- 1.67403 1.68953 1.74794 1.75744 1.76569 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-0.000000 -0.000038 -0.000001 4 C 0.000002 0.000172 -0.000376 0.000001 0.000887 0.000029 5 C 0.000056 0.000624 -0.002683 0.000134 0.003264 -0.000588 6 B -0.001064 0.006519 -0.007980 0.000171 0.003410 -0.000595 7 C -0.000142 -0.000537 -0.000028 0.000001 -0.000024 -0.000002 8 C -0.000004 -0.000572 -0.000005 0.000000 -0.000011 0.000000 9 H 0.000291 0.003022 0.000000 0.000000 0.000000 -0.000000 10 H 0.002338 -0.000043 0.000006 -0.000000 0.000001 -0.000000 11 H 0.000002 0.000003 0.000000 0.000000 0.000000 -0.000000 12 C -0.000010 0.000005 -0.000003 0.000000 0.000001 0.000000 13 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 0.000001 -0.000000 -0.000000 -0.000001 20 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 H -0.000005 0.000001 0.000001 -0.000000 0.000000 -0.000000 22 H 0.000004 0.000026 -0.000001 -0.000000 0.000003 -0.000000 23 C -0.003742 -0.006064 -0.044921 0.004726 -0.003864 -0.005526 24 C 0.000049 -0.000038 -0.005893 0.000008 -0.000202 0.003438 25 H -0.000003 0.000001 0.000168 0.000002 -0.000010 -0.000096 26 H -0.000007 0.000006 -0.000706 -0.000073 0.000074 0.000544 27 H 0.000002 0.000004 0.001674 -0.000078 -0.000059 0.002290 28 C -0.029252 -0.032320 0.373390 -0.028525 -0.032933 -0.029878 29 C 0.369074 0.368600 -0.054747 -0.003908 -0.006546 0.005274 30 H -0.030272 -0.031545 -0.003994 0.004496 -0.000236 -0.000048 31 H 0.577556 -0.032581 0.005449 -0.000053 0.000005 -0.000186 32 H -0.032581 0.579906 -0.006477 -0.000275 0.005527 -0.000019 33 C 0.005449 -0.006477 5.140836 0.365745 0.367844 0.370330 34 H -0.000053 -0.000275 0.365745 0.591111 -0.031404 -0.031347 35 H 0.000005 0.005527 0.367844 -0.031404 0.574105 -0.032440 36 H -0.000186 -0.000019 0.370330 -0.031347 -0.032440 0.580468 37 H -0.003373 0.006017 -0.051791 -0.005456 0.006159 -0.002631 38 H 0.004864 -0.000247 0.006199 -0.000174 -0.000066 0.000042 39 H -0.000004 -0.000070 0.000091 0.000062 0.000403 0.001138 40 H -0.000000 -0.000002 -0.000008 0.000000 0.000001 -0.000000 41 H 0.000000 0.000000 -0.000001 0.000000 0.000004 0.000000 42 H -0.000000 -0.000001 0.000004 -0.000000 -0.000019 -0.000000 43 H -0.000000 0.000001 0.000011 -0.000004 0.001281 0.000027 44 H -0.000000 -0.000000 0.000007 -0.000000 -0.000040 -0.000001 45 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 46 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 47 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000031 -0.000116 -0.002982 -0.003227 2 C -0.000000 -0.000000 0.007676 0.004136 -0.038260 -0.037764 3 C -0.000000 0.000001 -0.017600 -0.059606 0.360558 0.359206 4 C 0.000003 -0.000030 -0.052444 0.355840 -0.032432 -0.030194 5 C 0.000088 0.003108 0.341621 -0.050625 0.000007 -0.000699 6 B 0.005745 -0.043473 -0.046449 -0.012877 -0.000082 -0.000321 7 C -0.000132 -0.005357 0.002941 0.002207 -0.000005 -0.000010 8 C -0.000020 -0.000523 -0.000055 -0.000328 -0.000001 0.000001 9 H 0.000007 0.000114 -0.000013 0.000034 0.000000 -0.000001 10 H 0.000019 0.004313 -0.000001 0.000003 0.000000 -0.000000 11 H -0.000000 -0.000126 0.000002 0.000043 0.000000 -0.000000 12 C -0.000005 -0.000902 -0.000008 -0.000063 0.000002 -0.000000 13 C -0.000000 -0.000190 0.000002 0.000011 -0.000000 0.000000 14 H 0.000000 0.000007 -0.000000 -0.000000 0.000000 -0.000000 15 H 0.000000 0.000001 0.000000 -0.000002 0.000000 0.000000 16 H 0.000000 -0.000009 0.000000 0.000000 -0.000000 0.000000 17 C 0.000000 0.000041 -0.000051 -0.000112 0.000002 -0.000000 18 H -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 19 H -0.000000 0.000021 0.000057 0.000006 -0.000004 0.000000 20 H 0.000000 -0.000001 0.000005 0.000083 0.000001 0.000000 21 H 0.000006 0.004089 -0.000005 0.000003 0.000000 -0.000000 22 H 0.000002 0.000112 0.000042 0.008806 0.000000 0.000013 23 C -0.044442 0.359435 -0.002475 0.000214 0.000001 0.000003 24 C -0.009544 -0.044794 0.000219 -0.000002 0.000000 -0.000000 25 H -0.000087 -0.005283 0.000031 0.000001 0.000000 -0.000000 26 H 0.009958 -0.003935 -0.000075 0.000000 -0.000000 0.000000 27 H -0.000467 0.005959 0.002558 -0.000000 -0.000000 -0.000000 28 C 0.370208 -0.041237 -0.000383 -0.000006 0.000000 0.000000 29 C -0.050144 -0.005853 0.000118 0.000001 -0.000000 0.000000 30 H -0.004016 -0.000048 0.000000 0.000000 0.000000 0.000000 31 H -0.003373 0.004864 -0.000004 -0.000000 0.000000 -0.000000 32 H 0.006017 -0.000247 -0.000070 -0.000002 0.000000 -0.000001 33 C -0.051791 0.006199 0.000091 -0.000008 -0.000001 0.000004 34 H -0.005456 -0.000174 0.000062 0.000000 0.000000 -0.000000 35 H 0.006159 -0.000066 0.000403 0.000001 0.000004 -0.000019 36 H -0.002631 0.000042 0.001138 -0.000000 0.000000 -0.000000 37 H 0.668340 -0.006732 -0.000054 0.000000 0.000000 0.000000 38 H -0.006732 0.661999 -0.000071 -0.000010 -0.000000 -0.000000 39 H -0.000054 -0.000071 0.632022 0.007714 0.000273 0.000192 40 H 0.000000 -0.000010 0.007714 0.614916 -0.000645 -0.000691 41 H 0.000000 -0.000000 0.000273 -0.000645 0.599605 -0.039629 42 H 0.000000 -0.000000 0.000192 -0.000691 -0.039629 0.599404 43 H 0.000000 -0.000000 0.001731 -0.000010 0.005815 -0.005722 44 H -0.000000 -0.000000 0.001876 0.000000 -0.005744 0.005886 45 H 0.000000 -0.000000 0.000014 0.000002 -0.000039 -0.000046 46 H 0.000000 -0.000000 0.000004 -0.000002 -0.000378 0.004979 47 H -0.000000 0.000000 0.000002 -0.000002 0.004980 -0.000355 43 44 45 46 47 1 C -0.037632 -0.038290 0.374045 0.376710 0.376916 2 C 0.379018 0.379367 -0.028024 -0.034030 -0.034092 3 C -0.038927 -0.039093 0.003994 -0.004684 -0.004730 4 C -0.002274 -0.002347 -0.000120 0.000046 0.000056 5 C 0.001057 0.001311 0.000000 -0.000006 -0.000007 6 B -0.000019 0.000014 -0.000000 0.000000 0.000000 7 C 0.000000 0.000001 -0.000000 -0.000000 -0.000000 8 C -0.000000 0.000000 -0.000000 0.000000 0.000000 9 H 0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 0.000000 19 H -0.000000 0.000007 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 24 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000008 0.000011 -0.000000 -0.000000 -0.000000 28 C -0.000002 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 33 C 0.000011 0.000007 0.000000 0.000000 -0.000000 34 H -0.000004 -0.000000 0.000000 -0.000000 0.000000 35 H 0.001281 -0.000040 -0.000000 -0.000000 0.000000 36 H 0.000027 -0.000001 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 39 H 0.001731 0.001876 0.000014 0.000004 0.000002 40 H -0.000010 0.000000 0.000002 -0.000002 -0.000002 41 H 0.005815 -0.005744 -0.000039 -0.000378 0.004980 42 H -0.005722 0.005886 -0.000046 0.004979 -0.000355 43 H 0.594753 -0.040858 -0.002650 -0.004494 0.005057 44 H -0.040858 0.597617 -0.002636 0.005098 -0.004504 45 H -0.002650 -0.002636 0.571518 -0.030907 -0.030930 46 H -0.004494 0.005098 -0.030907 0.577662 -0.032713 47 H 0.005057 -0.004504 -0.030930 -0.032713 0.577523 Mulliken charges: 1 1 C -0.444188 2 C -0.256495 3 C -0.299110 4 C -0.118192 5 C -0.203278 6 B 0.379163 7 C -0.177289 8 C -0.476677 9 H 0.140322 10 H 0.143035 11 H 0.141484 12 C -0.086547 13 C -0.449453 14 H 0.136080 15 H 0.135431 16 H 0.144519 17 C -0.451455 18 H 0.135978 19 H 0.147851 20 H 0.137807 21 H 0.122852 22 H 0.102165 23 C -0.200248 24 C -0.487316 25 H 0.147928 26 H 0.138518 27 H 0.145301 28 C -0.069659 29 C -0.449668 30 H 0.135583 31 H 0.141006 32 H 0.140362 33 C -0.452060 34 H 0.134840 35 H 0.145036 36 H 0.139784 37 H 0.112340 38 H 0.108756 39 H 0.118998 40 H 0.131087 41 H 0.148957 42 H 0.148991 43 H 0.143848 44 H 0.142321 45 H 0.145779 46 H 0.142715 47 H 0.142800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012895 2 C 0.029674 3 C -0.001163 4 C 0.012895 5 C -0.084280 6 B 0.379163 7 C -0.075124 8 C -0.051836 12 C 0.036306 13 C -0.033423 17 C -0.029818 23 C -0.091492 24 C -0.055569 28 C 0.042681 29 C -0.032718 33 C -0.032400 APT charges: 1 1 C 0.112616 2 C 0.091581 3 C 0.051812 4 C 0.259840 5 C -0.550611 6 B 0.861037 7 C -0.214998 8 C 0.076259 9 H -0.023340 10 H -0.017193 11 H -0.044410 12 C 0.180180 13 C 0.055420 14 H -0.044370 15 H -0.028045 16 H -0.021009 17 C 0.056449 18 H -0.041463 19 H -0.027685 20 H -0.021778 21 H -0.070711 22 H -0.063117 23 C -0.217957 24 C 0.071103 25 H -0.025492 26 H -0.050736 27 H -0.016704 28 C 0.214836 29 C 0.057432 30 H -0.042861 31 H -0.022924 32 H -0.022639 33 C 0.047548 34 H -0.045172 35 H -0.019161 36 H -0.019397 37 H -0.105879 38 H -0.077202 39 H 0.008769 40 H -0.023108 41 H -0.051144 42 H -0.049956 43 H -0.040048 44 H -0.039482 45 H -0.042273 46 H -0.031716 47 H -0.032299 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006328 2 C 0.012050 3 C -0.049288 4 C 0.236732 5 C -0.541842 6 B 0.861037 7 C -0.278115 8 C -0.008683 12 C 0.109470 13 C -0.038005 17 C -0.034478 23 C -0.295159 24 C -0.021830 28 C 0.108957 29 C -0.030992 33 C -0.036182 Electronic spatial extent (au): = 5342.6485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0256 Y= -0.4819 Z= 0.2167 Tot= 1.1538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.5164 YY= -105.8272 ZZ= -105.9025 XY= -1.8852 XZ= 1.2652 YZ= -1.0691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5657 YY= -0.7452 ZZ= -0.8205 XY= -1.8852 XZ= 1.2652 YZ= -1.0691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.1165 YYY= -1.9554 ZZZ= 0.7104 XYY= 5.6363 XXY= -1.8073 XXZ= -1.2254 XZZ= 4.8802 YZZ= -2.6815 YYZ= 1.8345 XYZ= -2.0759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4182.3201 YYYY= -2364.8644 ZZZZ= -895.3024 XXXY= -15.0669 XXXZ= 7.8702 YYYX= -21.3558 YYYZ= -3.6253 ZZZX= 9.1597 ZZZY= -5.2864 XXYY= -1097.4035 XXZZ= -832.7214 YYZZ= -546.3525 XXYZ= 1.7163 YYXZ= 7.0468 ZZXY= 3.5977 N-N= 1.152921873821D+03 E-N=-3.726194079420D+03 KE= 6.088714890378D+02 Exact polarizability: 197.072 -4.475 175.172 2.916 -5.880 151.925 Approx polarizability: 249.016 -16.280 240.718 11.654 -18.406 226.034 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 --- -5.6848 -3.6349 -1.0699 -0.0012 -0.0006 -0.0001 Low frequencies --- 27.9620 31.4357 45.3982 Diagonal vibrational polarizability: 10.3823191 9.7875978 4.0843908 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 -- 27.9500 31.4318 45.3890 Red. masses -- 3.1757 2.6146 2.2466 Frc consts -- 0.0015 0.0015 0.0027 IR Inten -- 0.0172 0.0674 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.15 -0.15 -0.03 -0.02 -0.00 0.01 -0.04 -0.05 2 6 -0.03 -0.09 -0.08 -0.04 -0.04 -0.02 0.00 -0.07 -0.07 3 6 -0.02 -0.01 -0.00 -0.02 0.09 0.09 0.04 0.13 0.12 4 6 -0.01 0.03 0.04 -0.02 0.07 0.07 0.03 0.09 0.09 5 6 -0.01 0.04 0.04 -0.03 -0.00 -0.01 0.01 -0.01 -0.02 6 5 -0.01 0.05 0.04 -0.03 0.01 0.00 0.01 -0.02 -0.03 7 6 -0.01 0.05 0.04 -0.02 0.00 -0.00 0.02 -0.03 -0.03 8 6 -0.12 0.07 -0.05 -0.08 -0.01 -0.03 0.08 -0.05 0.03 9 1 -0.19 0.13 -0.03 -0.11 0.02 -0.02 0.12 -0.09 0.02 10 1 -0.12 0.03 -0.13 -0.09 -0.03 -0.06 0.09 -0.02 0.08 11 1 -0.12 0.07 -0.06 -0.07 -0.02 -0.04 0.09 -0.06 0.02 12 6 0.08 -0.04 0.00 0.02 -0.03 -0.03 -0.03 0.02 -0.01 13 6 0.10 -0.07 -0.03 0.05 -0.07 -0.05 -0.03 0.03 0.00 14 1 0.17 -0.13 -0.04 0.07 -0.09 -0.07 -0.07 0.07 0.01 15 1 0.11 -0.03 0.02 0.07 -0.06 -0.06 -0.03 0.00 -0.03 16 1 0.04 -0.09 -0.08 0.02 -0.10 -0.06 0.00 0.03 0.04 17 6 0.18 -0.03 0.07 0.07 0.01 -0.02 -0.08 0.04 -0.06 18 1 0.24 -0.11 0.06 0.09 -0.02 -0.02 -0.12 0.08 -0.05 19 1 0.16 -0.00 0.08 0.04 0.05 -0.02 -0.08 0.03 -0.06 20 1 0.21 0.02 0.13 0.11 0.04 -0.02 -0.10 0.00 -0.10 21 1 0.07 -0.08 -0.05 -0.00 -0.04 -0.03 -0.03 0.05 0.03 22 1 -0.01 0.09 0.11 -0.02 0.02 0.02 0.03 -0.05 -0.08 23 6 0.00 0.03 0.00 -0.03 0.02 0.03 0.01 -0.02 -0.03 24 6 0.06 0.02 0.01 -0.11 0.03 0.02 0.03 0.01 -0.02 25 1 0.10 -0.00 0.00 -0.18 0.06 0.04 0.06 0.00 -0.04 26 1 0.05 0.00 -0.01 -0.09 0.05 0.05 0.02 0.01 -0.02 27 1 0.07 0.05 0.05 -0.13 -0.02 -0.04 0.04 0.03 -0.01 28 6 -0.03 0.04 0.01 0.04 0.00 0.02 -0.01 -0.02 0.00 29 6 -0.12 0.07 -0.02 0.20 -0.06 0.07 -0.09 -0.01 -0.02 30 1 -0.14 0.07 -0.02 0.24 -0.08 0.09 -0.10 -0.01 -0.01 31 1 -0.14 0.07 -0.08 0.22 -0.07 0.19 -0.10 -0.01 -0.08 32 1 -0.16 0.08 0.03 0.28 -0.09 -0.02 -0.13 -0.01 0.01 33 6 -0.02 0.03 0.10 0.02 0.01 -0.13 0.00 -0.04 0.08 34 1 -0.03 0.03 0.10 0.05 -0.01 -0.11 0.00 -0.05 0.10 35 1 -0.06 0.03 0.14 0.08 -0.02 -0.23 -0.04 -0.06 0.10 36 1 0.04 0.02 0.12 -0.10 0.05 -0.17 0.05 -0.03 0.09 37 1 0.00 0.03 -0.04 -0.02 0.02 0.12 0.02 -0.02 -0.03 38 1 -0.01 0.02 -0.04 -0.02 0.05 0.09 0.00 -0.03 -0.04 39 1 -0.01 0.02 0.03 -0.04 -0.07 -0.08 0.00 -0.07 -0.09 40 1 -0.01 0.05 0.05 -0.01 0.15 0.14 0.04 0.17 0.16 41 1 -0.06 -0.02 0.04 -0.02 0.06 0.23 0.05 0.09 0.35 42 1 0.03 0.03 -0.02 -0.00 0.22 0.07 0.06 0.35 0.08 43 1 0.03 -0.08 -0.11 -0.03 -0.01 -0.16 0.01 -0.02 -0.29 44 1 -0.10 -0.11 -0.06 -0.06 -0.17 0.00 -0.04 -0.28 -0.03 45 1 -0.06 -0.21 -0.20 -0.05 -0.12 -0.09 -0.02 -0.19 -0.19 46 1 0.02 -0.14 -0.17 -0.01 0.11 -0.03 0.05 0.17 -0.10 47 1 -0.11 -0.17 -0.12 -0.04 -0.05 0.13 -0.00 -0.09 0.17 4 5 6 A A A Frequencies -- 58.3810 65.8563 84.4522 Red. masses -- 3.0488 2.6617 2.6387 Frc consts -- 0.0061 0.0068 0.0111 IR Inten -- 0.0889 0.0115 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 -0.04 0.00 0.01 -0.11 0.05 -0.01 0.15 2 6 -0.06 0.06 -0.07 0.00 0.03 -0.01 0.04 -0.09 -0.07 3 6 0.00 0.04 -0.02 0.04 0.02 0.02 -0.01 -0.01 -0.05 4 6 -0.01 -0.02 0.00 0.04 0.00 0.06 -0.00 0.01 -0.10 5 6 -0.04 -0.08 -0.05 0.02 0.02 0.09 0.00 -0.01 -0.13 6 5 -0.03 -0.03 -0.01 0.02 -0.01 0.05 0.01 0.01 -0.06 7 6 -0.06 0.01 0.01 0.00 -0.03 0.00 0.02 0.03 -0.02 8 6 -0.10 0.06 -0.05 -0.02 -0.05 0.00 0.02 0.05 -0.03 9 1 -0.13 0.09 -0.04 -0.02 -0.08 0.03 0.01 0.08 -0.05 10 1 -0.09 0.05 -0.11 0.00 -0.03 0.01 0.00 0.02 -0.05 11 1 -0.13 0.09 -0.04 -0.04 -0.06 -0.03 0.03 0.05 -0.01 12 6 -0.02 -0.03 0.00 0.03 0.02 -0.05 0.03 -0.02 0.01 13 6 -0.05 0.00 -0.00 -0.15 0.18 -0.13 -0.03 0.07 0.05 14 1 -0.02 -0.02 -0.00 -0.11 0.22 -0.17 -0.01 0.02 0.07 15 1 -0.08 0.02 0.05 -0.32 0.16 -0.03 -0.09 0.11 0.14 16 1 -0.07 0.03 -0.05 -0.16 0.31 -0.24 -0.04 0.16 -0.03 17 6 0.01 -0.07 0.06 0.05 -0.12 0.07 0.03 -0.13 0.09 18 1 0.03 -0.11 0.06 0.09 -0.05 0.00 0.04 -0.19 0.11 19 1 0.02 -0.09 0.05 0.19 -0.24 0.15 0.06 -0.19 0.06 20 1 0.00 -0.04 0.11 -0.13 -0.18 0.16 -0.00 -0.11 0.18 21 1 0.00 -0.04 -0.05 0.17 0.06 -0.15 0.07 -0.04 -0.08 22 1 -0.08 0.03 0.07 -0.02 -0.05 -0.01 0.03 0.04 0.01 23 6 0.04 -0.00 -0.00 0.01 -0.03 0.03 -0.02 0.02 -0.02 24 6 0.05 0.00 0.00 0.02 -0.07 0.04 -0.01 0.09 -0.02 25 1 0.04 0.02 -0.01 0.04 -0.10 0.06 0.05 0.07 -0.05 26 1 0.08 0.01 0.00 -0.00 -0.10 0.00 -0.08 0.08 0.01 27 1 0.05 -0.02 0.01 0.02 -0.06 0.05 -0.01 0.18 -0.03 28 6 0.11 -0.04 0.02 -0.02 -0.01 0.01 -0.05 0.01 0.05 29 6 0.04 -0.00 -0.00 0.02 -0.02 0.02 -0.02 -0.08 0.07 30 1 0.10 -0.02 0.01 -0.00 -0.02 0.01 -0.05 -0.09 0.11 31 1 0.01 0.09 -0.07 0.03 -0.06 0.06 -0.01 -0.13 0.09 32 1 -0.06 -0.04 0.04 0.07 -0.01 -0.00 0.02 -0.09 0.02 33 6 0.15 -0.16 0.12 -0.04 0.05 -0.05 -0.06 0.06 0.03 34 1 0.21 -0.17 0.12 -0.07 0.06 -0.06 -0.07 0.03 0.13 35 1 0.05 -0.19 0.17 0.01 0.08 -0.07 -0.03 0.01 -0.05 36 1 0.21 -0.20 0.14 -0.08 0.06 -0.06 -0.09 0.16 0.01 37 1 0.21 0.00 -0.02 -0.07 -0.03 0.02 -0.08 0.03 0.10 38 1 0.04 0.06 -0.01 0.00 -0.05 0.02 -0.02 -0.01 -0.02 39 1 -0.06 -0.12 -0.10 0.02 0.05 0.10 -0.00 -0.03 -0.15 40 1 0.02 0.02 0.06 0.05 -0.03 0.04 -0.02 0.04 -0.08 41 1 0.05 0.04 0.02 0.05 0.02 0.02 -0.02 -0.02 0.04 42 1 0.02 0.10 -0.03 0.07 0.03 0.01 -0.04 0.07 -0.05 43 1 -0.16 0.06 -0.13 0.03 0.03 0.02 -0.02 -0.07 -0.23 44 1 -0.05 -0.03 -0.06 -0.06 0.06 0.01 0.15 -0.25 -0.08 45 1 -0.08 0.22 -0.08 -0.03 0.02 -0.13 0.10 -0.10 0.11 46 1 -0.04 0.32 -0.05 0.07 -0.02 -0.13 -0.06 0.18 0.16 47 1 0.08 0.20 0.03 -0.02 0.02 -0.14 0.12 -0.05 0.34 7 8 9 A A A Frequencies -- 87.7466 103.3499 130.9490 Red. masses -- 2.7225 2.3209 3.3091 Frc consts -- 0.0124 0.0146 0.0334 IR Inten -- 0.0213 0.0265 0.0288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.07 0.01 0.12 0.05 0.03 -0.03 0.01 2 6 -0.03 0.04 0.02 -0.04 -0.12 -0.12 0.04 0.04 0.02 3 6 -0.00 0.01 0.02 0.00 -0.08 -0.04 0.01 0.01 -0.03 4 6 -0.01 -0.01 0.04 0.00 -0.08 -0.00 0.02 0.04 -0.01 5 6 -0.01 -0.01 0.04 0.01 -0.02 0.07 -0.01 -0.05 -0.09 6 5 -0.01 -0.01 -0.02 0.01 -0.00 0.07 -0.00 -0.02 0.00 7 6 -0.03 0.03 0.01 -0.01 0.01 0.05 0.01 0.06 0.12 8 6 -0.04 0.07 -0.02 -0.03 -0.00 0.04 -0.03 0.07 0.09 9 1 -0.04 0.08 -0.02 -0.04 -0.03 0.07 -0.05 -0.01 0.15 10 1 -0.02 0.06 -0.05 -0.00 0.02 0.04 0.04 0.13 0.07 11 1 -0.05 0.09 -0.01 -0.06 -0.00 0.01 -0.12 0.08 0.01 12 6 -0.04 0.00 0.03 0.01 0.05 0.01 0.05 0.11 0.05 13 6 0.01 -0.03 0.07 0.02 0.00 -0.05 0.01 0.09 -0.07 14 1 -0.00 -0.06 0.09 0.02 0.05 -0.08 0.04 0.17 -0.14 15 1 0.05 -0.01 0.06 0.02 -0.04 -0.11 -0.03 0.03 -0.11 16 1 0.01 -0.05 0.09 0.01 -0.05 -0.01 -0.01 0.06 -0.06 17 6 -0.06 0.02 0.01 0.03 0.12 -0.02 0.12 0.18 0.05 18 1 -0.07 -0.00 0.03 0.04 0.16 -0.06 0.17 0.20 -0.00 19 1 -0.10 0.05 -0.03 0.03 0.15 0.02 0.13 0.21 0.11 20 1 -0.00 0.05 -0.01 0.02 0.09 -0.07 0.12 0.17 0.04 21 1 -0.08 -0.01 0.05 0.00 0.07 0.05 0.08 0.14 0.06 22 1 -0.04 0.03 0.04 -0.03 -0.01 0.05 -0.02 0.05 0.13 23 6 0.05 -0.02 -0.09 0.02 -0.02 0.02 -0.04 -0.07 -0.06 24 6 0.23 0.02 -0.06 0.06 -0.07 0.03 -0.08 -0.03 -0.06 25 1 0.25 0.05 -0.15 0.04 -0.06 0.03 -0.11 -0.00 -0.07 26 1 0.32 0.05 -0.08 0.10 -0.07 -0.01 -0.07 -0.01 -0.03 27 1 0.25 -0.01 0.05 0.06 -0.11 0.06 -0.09 -0.04 -0.10 28 6 -0.02 -0.03 0.02 -0.03 0.01 -0.02 -0.04 -0.09 -0.02 29 6 0.03 -0.19 0.05 -0.01 0.03 -0.02 -0.05 -0.16 -0.01 30 1 -0.04 -0.20 0.12 -0.05 0.04 -0.04 -0.02 -0.19 0.05 31 1 0.06 -0.30 0.10 -0.00 -0.01 0.00 -0.06 -0.13 -0.03 32 1 0.13 -0.20 -0.04 0.02 0.06 -0.01 -0.09 -0.22 -0.04 33 6 -0.05 0.09 -0.03 -0.04 0.05 -0.05 -0.03 -0.13 0.01 34 1 -0.11 0.07 0.10 -0.07 0.06 -0.06 0.00 -0.15 0.05 35 1 0.03 0.05 -0.15 -0.00 0.08 -0.06 -0.06 -0.18 -0.01 36 1 -0.10 0.26 -0.06 -0.06 0.06 -0.06 -0.03 -0.11 0.01 37 1 -0.10 -0.02 0.11 -0.06 -0.03 -0.03 -0.02 -0.06 0.01 38 1 0.03 -0.04 -0.20 0.01 -0.03 -0.01 -0.04 -0.08 -0.03 39 1 0.00 -0.00 0.05 0.01 0.01 0.10 -0.04 -0.14 -0.20 40 1 -0.00 -0.02 0.03 0.01 -0.12 -0.03 0.04 0.13 0.09 41 1 0.01 0.01 0.00 0.01 -0.09 0.03 -0.01 0.02 -0.08 42 1 0.01 -0.00 0.02 0.03 -0.01 -0.06 0.01 -0.05 -0.02 43 1 -0.01 0.03 0.07 -0.20 -0.10 -0.31 0.08 0.03 0.09 44 1 -0.08 0.09 0.03 0.04 -0.35 -0.11 0.05 0.11 0.01 45 1 -0.06 0.05 -0.07 -0.04 0.05 -0.05 0.06 0.01 0.08 46 1 0.02 -0.04 -0.08 -0.07 0.43 0.03 0.01 -0.14 0.04 47 1 -0.05 0.03 -0.14 0.19 0.09 0.32 -0.01 -0.01 -0.08 10 11 12 A A A Frequencies -- 152.7595 178.2443 189.0064 Red. masses -- 3.2660 2.9732 2.4456 Frc consts -- 0.0449 0.0557 0.0515 IR Inten -- 0.0046 0.0635 0.2052 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 0.00 -0.04 0.09 -0.08 0.01 0.00 0.01 2 6 0.17 0.01 -0.02 -0.08 -0.05 0.07 0.00 -0.02 -0.04 3 6 0.13 0.05 -0.02 0.01 -0.11 0.11 -0.00 -0.01 -0.03 4 6 0.11 -0.01 -0.01 0.01 -0.10 0.08 0.00 0.02 0.01 5 6 0.03 -0.02 0.03 0.07 -0.09 0.03 0.03 0.20 0.19 6 5 0.01 -0.05 0.04 0.09 -0.03 -0.04 -0.01 0.06 0.01 7 6 -0.07 0.00 0.01 0.06 0.02 -0.05 0.01 0.02 -0.04 8 6 -0.16 0.14 -0.13 0.08 0.15 -0.10 0.01 0.02 -0.03 9 1 -0.24 0.28 -0.15 0.10 0.20 -0.16 0.02 0.01 -0.03 10 1 -0.17 0.05 -0.30 0.10 0.12 -0.17 0.02 0.03 -0.03 11 1 -0.17 0.20 -0.07 0.07 0.22 -0.02 0.01 0.02 -0.04 12 6 -0.07 -0.00 0.00 0.04 0.02 -0.03 -0.01 0.00 -0.01 13 6 -0.04 -0.03 0.01 0.05 0.05 0.03 0.01 0.01 0.03 14 1 -0.07 -0.01 0.02 -0.01 0.06 0.06 0.04 -0.07 0.06 15 1 -0.02 -0.05 -0.04 0.06 0.04 0.00 0.03 0.07 0.11 16 1 -0.02 -0.06 0.06 0.10 0.07 0.07 -0.02 0.04 -0.02 17 6 -0.11 0.03 -0.05 0.01 -0.00 -0.04 -0.01 -0.01 -0.01 18 1 -0.15 0.06 -0.04 -0.03 -0.05 0.01 -0.01 -0.01 -0.01 19 1 -0.13 0.04 -0.07 -0.04 -0.00 -0.10 -0.00 -0.02 -0.00 20 1 -0.09 0.01 -0.11 0.05 0.02 -0.04 -0.03 -0.02 -0.00 21 1 -0.09 0.01 0.04 0.04 0.02 -0.03 -0.02 -0.01 -0.02 22 1 -0.13 0.01 0.11 0.01 0.01 0.00 0.01 0.02 -0.03 23 6 -0.00 -0.04 0.06 0.02 -0.03 0.01 -0.03 0.00 -0.06 24 6 -0.05 -0.06 0.06 -0.14 0.06 -0.02 -0.08 -0.00 -0.06 25 1 -0.06 -0.07 0.09 -0.05 -0.02 0.02 -0.17 0.05 -0.05 26 1 -0.08 -0.07 0.06 -0.36 0.01 0.06 -0.01 0.04 -0.04 27 1 -0.06 -0.05 0.02 -0.15 0.25 -0.14 -0.10 -0.10 -0.10 28 6 -0.03 -0.02 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.02 29 6 -0.02 0.02 0.03 -0.04 -0.02 0.01 0.01 -0.13 -0.01 30 1 -0.04 0.04 -0.01 -0.08 -0.01 -0.00 0.15 -0.21 0.11 31 1 -0.01 -0.00 0.04 -0.03 -0.06 0.01 -0.01 0.00 -0.04 32 1 0.01 0.06 0.05 -0.01 0.01 0.02 -0.10 -0.28 -0.07 33 6 -0.04 0.01 0.01 -0.04 0.01 0.01 0.03 -0.07 0.04 34 1 -0.05 0.02 -0.03 -0.04 0.00 0.05 -0.01 0.00 -0.18 35 1 -0.02 0.04 0.02 -0.03 -0.01 -0.02 -0.01 0.09 0.25 36 1 -0.04 -0.02 0.01 -0.05 0.05 0.01 0.13 -0.31 0.10 37 1 -0.05 -0.05 0.01 -0.05 -0.03 0.01 0.05 0.01 0.02 38 1 0.00 -0.06 0.08 0.03 -0.09 0.10 -0.03 0.02 -0.03 39 1 -0.00 0.03 0.03 0.12 -0.12 0.05 0.06 0.34 0.35 40 1 0.15 -0.06 -0.02 -0.03 -0.07 0.07 -0.02 -0.14 -0.16 41 1 0.16 0.04 0.02 0.03 -0.10 0.11 -0.04 -0.01 -0.06 42 1 0.12 0.08 -0.02 0.01 -0.09 0.10 0.02 -0.05 -0.03 43 1 0.21 0.02 -0.04 -0.15 -0.06 0.09 -0.01 -0.02 -0.07 44 1 0.18 0.01 -0.03 -0.15 -0.06 0.10 0.02 -0.06 -0.04 45 1 0.19 -0.09 -0.00 -0.17 0.18 -0.14 0.00 -0.08 -0.06 46 1 0.15 -0.05 0.00 0.06 0.11 -0.12 0.00 0.13 -0.01 47 1 0.11 -0.06 0.02 0.06 0.11 -0.13 0.01 -0.03 0.15 13 14 15 A A A Frequencies -- 214.7630 219.6013 226.5743 Red. masses -- 1.3251 1.1616 1.6493 Frc consts -- 0.0360 0.0330 0.0499 IR Inten -- 0.3883 0.1322 0.3749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.06 0.02 -0.01 2 6 -0.00 0.02 0.01 -0.00 -0.02 -0.01 0.04 -0.03 -0.01 3 6 0.00 0.05 0.04 -0.00 -0.03 -0.03 0.04 -0.06 -0.02 4 6 -0.02 -0.06 -0.08 0.01 0.05 0.06 0.04 0.03 0.10 5 6 -0.00 -0.00 -0.01 0.00 0.02 0.02 0.00 -0.03 0.05 6 5 -0.01 -0.03 -0.02 -0.00 0.01 0.01 -0.01 -0.00 0.00 7 6 -0.01 -0.01 -0.00 0.02 -0.00 -0.00 -0.04 -0.00 -0.01 8 6 0.06 0.05 0.00 -0.01 -0.03 -0.00 -0.01 -0.04 0.03 9 1 0.11 -0.03 0.01 -0.07 0.31 -0.18 0.03 -0.32 0.18 10 1 0.14 0.13 0.02 -0.30 -0.30 -0.05 0.19 0.18 0.11 11 1 -0.02 0.11 -0.00 0.28 -0.11 0.21 -0.22 -0.01 -0.16 12 6 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.05 -0.02 -0.01 13 6 -0.03 -0.01 -0.04 -0.01 0.03 -0.01 -0.05 -0.03 -0.01 14 1 -0.15 0.18 -0.05 -0.21 0.27 -0.00 0.04 -0.12 -0.03 15 1 -0.05 -0.14 -0.21 -0.03 -0.15 -0.24 -0.06 0.04 0.09 16 1 0.08 -0.05 0.12 0.17 -0.01 0.21 -0.13 -0.02 -0.11 17 6 0.04 -0.00 0.03 -0.00 -0.01 -0.00 -0.00 -0.01 0.03 18 1 0.04 -0.28 0.17 -0.03 -0.17 0.11 0.01 -0.28 0.16 19 1 -0.16 0.09 -0.16 -0.13 0.03 -0.14 -0.20 0.08 -0.16 20 1 0.28 0.19 0.11 0.15 0.10 0.03 0.24 0.18 0.11 21 1 0.00 -0.01 -0.02 0.03 0.01 0.00 -0.06 -0.03 -0.03 22 1 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.04 -0.01 -0.03 23 6 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.03 24 6 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.02 0.11 -0.04 25 1 -0.21 0.17 -0.03 -0.07 0.07 -0.03 -0.09 0.19 -0.10 26 1 0.28 0.12 0.04 0.08 0.05 0.00 0.05 0.18 0.05 27 1 -0.01 -0.28 0.03 -0.01 -0.07 -0.00 -0.03 0.06 -0.06 28 6 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 29 6 -0.00 0.02 0.02 -0.01 -0.01 -0.01 -0.02 0.03 -0.02 30 1 0.02 0.03 -0.01 -0.08 0.02 -0.02 0.04 0.01 -0.01 31 1 -0.00 0.05 0.03 0.01 -0.09 0.00 -0.03 0.09 -0.05 32 1 -0.01 0.03 0.03 0.06 0.05 0.00 -0.08 -0.01 -0.01 33 6 -0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.03 34 1 -0.04 0.03 -0.11 0.03 -0.04 0.04 0.02 -0.01 0.02 35 1 -0.01 0.07 0.07 -0.01 -0.06 -0.03 0.00 -0.04 -0.08 36 1 -0.01 -0.11 0.01 -0.01 0.01 -0.01 -0.03 0.06 -0.04 37 1 -0.02 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.02 38 1 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.02 39 1 0.02 0.10 0.10 -0.01 -0.05 -0.05 -0.02 -0.10 -0.03 40 1 -0.04 -0.17 -0.19 0.03 0.12 0.13 0.08 0.10 0.20 41 1 0.10 0.04 0.15 -0.09 -0.03 -0.13 -0.05 -0.05 -0.12 42 1 -0.08 0.18 0.05 0.06 -0.14 -0.04 0.12 -0.18 -0.03 43 1 0.02 0.03 -0.01 -0.02 -0.02 0.00 0.01 -0.04 0.01 44 1 -0.02 0.01 0.02 0.02 -0.00 -0.02 0.05 -0.02 -0.01 45 1 -0.01 -0.07 -0.05 0.01 0.04 0.04 0.04 0.08 0.01 46 1 0.02 0.01 -0.03 -0.02 -0.00 0.02 0.05 0.00 -0.00 47 1 -0.05 -0.03 0.03 0.03 0.02 -0.01 0.12 0.04 -0.05 16 17 18 A A A Frequencies -- 230.0207 236.2464 246.0623 Red. masses -- 1.2417 1.8336 1.3339 Frc consts -- 0.0387 0.0603 0.0476 IR Inten -- 0.2675 0.4279 0.0908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.03 0.00 -0.04 0.01 0.00 -0.01 2 6 0.01 0.01 0.00 0.02 -0.00 0.04 0.01 -0.00 0.01 3 6 0.01 0.02 0.01 0.03 0.01 0.06 0.01 -0.02 -0.01 4 6 -0.00 -0.03 -0.03 0.00 -0.11 -0.06 0.01 0.00 0.02 5 6 -0.01 0.01 0.03 0.01 -0.05 0.01 -0.00 -0.00 0.02 6 5 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 7 6 -0.03 0.00 0.02 -0.01 0.01 0.03 -0.00 -0.02 0.03 8 6 -0.01 -0.01 0.04 -0.09 -0.10 0.04 0.02 0.04 0.01 9 1 -0.00 -0.03 0.04 -0.18 0.14 -0.04 0.05 0.01 0.01 10 1 -0.01 -0.00 0.07 -0.33 -0.33 0.02 0.08 0.08 -0.01 11 1 -0.01 -0.02 0.03 0.16 -0.23 0.13 -0.03 0.09 0.01 12 6 -0.03 -0.01 0.02 0.00 0.01 0.02 -0.00 -0.03 0.03 13 6 -0.03 -0.04 -0.04 -0.00 0.03 0.03 -0.02 -0.06 -0.04 14 1 -0.14 0.16 -0.07 0.10 -0.12 0.04 -0.14 0.17 -0.08 15 1 -0.03 -0.18 -0.24 -0.02 0.14 0.20 -0.02 -0.23 -0.28 16 1 0.07 -0.11 0.13 -0.10 0.08 -0.11 0.09 -0.15 0.15 17 6 0.01 0.01 0.04 0.01 0.03 0.02 -0.01 -0.03 0.03 18 1 0.03 -0.10 0.08 0.03 0.09 -0.02 0.04 0.32 -0.19 19 1 -0.06 0.04 -0.02 0.04 0.04 0.07 0.27 -0.15 0.32 20 1 0.09 0.08 0.08 -0.02 0.00 -0.00 -0.35 -0.28 -0.04 21 1 -0.03 -0.01 0.02 0.01 0.02 0.03 0.01 -0.02 0.04 22 1 -0.02 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.05 23 6 0.02 0.00 -0.02 0.02 0.00 -0.04 -0.01 -0.00 -0.02 24 6 -0.02 0.03 -0.03 -0.03 0.11 -0.05 0.01 0.11 -0.03 25 1 0.35 -0.24 0.02 -0.17 0.24 -0.11 -0.07 0.20 -0.11 26 1 -0.46 -0.15 -0.04 0.08 0.21 0.05 0.12 0.19 0.05 27 1 0.03 0.50 -0.05 -0.06 -0.01 -0.10 -0.00 0.02 -0.02 28 6 0.03 0.01 -0.03 0.02 0.00 -0.02 -0.01 -0.01 0.00 29 6 0.02 -0.02 -0.03 -0.02 0.00 -0.04 0.00 0.03 -0.00 30 1 0.03 -0.04 0.01 -0.10 0.03 -0.04 0.02 0.03 -0.03 31 1 0.01 -0.01 -0.04 -0.01 -0.08 -0.06 -0.00 0.06 0.01 32 1 0.00 -0.05 -0.04 0.02 0.05 -0.01 -0.01 0.03 0.02 33 6 0.03 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.02 34 1 -0.01 0.04 0.02 -0.00 0.04 -0.05 -0.00 -0.01 -0.06 35 1 0.03 0.06 0.03 0.02 0.06 0.02 -0.01 -0.01 -0.01 36 1 0.07 0.05 0.02 0.03 -0.01 -0.01 -0.03 -0.05 -0.02 37 1 0.03 0.01 -0.02 0.02 -0.01 -0.03 -0.01 -0.01 -0.00 38 1 0.02 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.03 39 1 -0.00 0.07 0.08 0.03 0.04 0.10 -0.00 -0.01 0.01 40 1 -0.00 -0.10 -0.09 -0.01 -0.21 -0.16 0.01 0.01 0.03 41 1 0.05 0.02 0.05 0.15 0.00 0.18 -0.02 -0.01 -0.05 42 1 -0.02 0.07 0.01 -0.06 0.15 0.08 0.02 -0.07 -0.00 43 1 0.03 0.01 -0.00 0.03 0.00 0.03 0.01 -0.00 0.03 44 1 0.00 0.01 0.01 -0.02 -0.01 0.06 0.01 0.02 0.01 45 1 0.01 -0.06 -0.04 -0.03 -0.04 -0.12 -0.01 -0.05 -0.07 46 1 0.03 0.03 -0.02 0.12 0.07 -0.08 0.05 0.08 -0.03 47 1 -0.02 -0.02 0.05 0.02 -0.01 0.01 0.00 -0.01 0.07 19 20 21 A A A Frequencies -- 247.8941 264.7767 267.3246 Red. masses -- 1.1099 1.2190 1.7290 Frc consts -- 0.0402 0.0504 0.0728 IR Inten -- 0.0906 0.0817 0.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 2 6 0.01 0.06 0.05 0.00 -0.01 0.02 0.00 -0.01 0.02 3 6 -0.01 -0.02 -0.03 0.00 -0.01 0.01 0.00 -0.02 0.01 4 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.00 -0.03 -0.05 6 5 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 7 6 0.00 0.00 -0.00 0.02 -0.00 0.01 -0.00 0.02 0.01 8 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.03 -0.01 0.01 9 1 0.00 -0.01 0.00 -0.05 0.07 -0.04 -0.04 -0.05 0.05 10 1 0.01 0.01 -0.00 -0.09 -0.09 -0.03 -0.01 0.01 0.02 11 1 -0.01 0.00 -0.01 0.05 -0.04 0.03 -0.05 -0.03 -0.03 12 6 0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.01 13 6 0.00 0.01 0.00 0.01 0.03 0.02 0.00 -0.02 -0.01 14 1 0.03 -0.03 0.01 -0.01 0.03 0.03 -0.08 0.10 -0.02 15 1 0.00 0.04 0.05 0.01 0.02 0.02 0.01 -0.11 -0.14 16 1 -0.02 0.02 -0.03 0.03 0.04 0.02 0.07 -0.07 0.11 17 6 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.02 -0.02 0.01 18 1 -0.01 -0.04 0.02 -0.03 -0.02 0.01 -0.02 0.03 -0.01 19 1 -0.04 0.02 -0.05 -0.03 0.01 -0.05 0.03 -0.06 0.04 20 1 0.05 0.04 0.00 0.03 0.02 -0.02 -0.08 -0.06 0.01 21 1 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.00 0.01 22 1 -0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.02 0.00 23 6 -0.00 -0.00 0.01 -0.02 -0.00 0.01 0.05 0.04 -0.00 24 6 0.00 -0.02 0.01 0.06 0.03 0.02 -0.07 -0.08 -0.01 25 1 0.02 -0.03 0.02 0.17 -0.02 -0.02 -0.30 0.01 0.09 26 1 -0.00 -0.03 -0.00 -0.00 0.00 0.01 0.09 -0.04 -0.04 27 1 0.01 -0.01 0.02 0.09 0.14 0.08 -0.12 -0.33 -0.09 28 6 -0.00 -0.00 0.00 -0.04 0.00 0.01 0.06 0.05 -0.02 29 6 -0.00 0.01 0.00 0.00 0.02 0.02 -0.04 -0.06 -0.03 30 1 -0.04 0.02 -0.01 0.46 -0.13 0.13 0.20 -0.19 0.17 31 1 0.01 -0.03 0.01 -0.07 0.50 -0.02 -0.10 0.20 -0.18 32 1 0.03 0.04 0.01 -0.35 -0.29 -0.03 -0.31 -0.32 -0.08 33 6 -0.00 -0.01 0.00 -0.05 -0.03 -0.05 0.05 0.15 0.05 34 1 0.02 -0.03 0.06 -0.05 0.03 -0.26 -0.03 0.14 0.16 35 1 -0.00 -0.06 -0.05 -0.04 0.09 0.07 0.09 0.13 -0.01 36 1 -0.02 0.04 -0.01 -0.05 -0.23 -0.03 0.07 0.28 0.03 37 1 -0.00 -0.00 0.00 -0.05 0.00 0.02 0.05 0.05 -0.01 38 1 -0.00 -0.00 0.00 -0.02 -0.04 -0.02 0.06 0.07 0.06 39 1 -0.01 -0.03 -0.04 0.00 -0.04 -0.05 -0.00 -0.07 -0.08 40 1 0.00 0.03 0.02 -0.00 0.03 0.02 -0.00 0.05 0.04 41 1 -0.04 -0.00 -0.18 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 42 1 -0.00 -0.18 -0.01 -0.00 -0.02 0.01 -0.00 -0.04 0.02 43 1 0.05 0.04 0.15 -0.00 -0.01 0.03 -0.01 -0.01 0.04 44 1 -0.01 0.16 0.05 -0.01 0.00 0.02 -0.01 0.00 0.02 45 1 -0.08 -0.40 -0.40 -0.02 -0.00 -0.04 -0.02 -0.00 -0.05 46 1 0.19 0.43 -0.16 0.03 0.03 -0.02 0.04 0.04 -0.03 47 1 -0.15 -0.13 0.47 0.01 0.00 0.01 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 285.4983 313.6768 317.6662 Red. masses -- 1.1860 2.4627 1.8211 Frc consts -- 0.0570 0.1428 0.1083 IR Inten -- 0.3719 0.2426 0.2802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.13 0.06 -0.09 0.05 0.01 -0.02 2 6 0.01 0.00 -0.00 0.05 -0.12 0.11 0.03 -0.02 0.01 3 6 0.01 0.01 0.01 -0.03 -0.08 0.09 0.01 -0.01 0.00 4 6 -0.00 -0.04 -0.02 -0.02 0.05 -0.07 -0.00 0.01 0.02 5 6 -0.00 0.03 0.05 0.01 0.08 -0.08 -0.03 -0.02 0.00 6 5 -0.01 0.02 0.01 -0.02 0.08 -0.02 -0.04 -0.01 -0.04 7 6 -0.00 0.01 -0.01 -0.02 0.06 -0.02 -0.07 0.00 -0.06 8 6 0.01 0.00 -0.00 -0.05 -0.04 0.02 0.11 0.06 0.03 9 1 0.02 0.02 -0.02 -0.06 -0.16 0.11 0.23 0.31 -0.23 10 1 -0.01 -0.01 0.01 0.00 0.04 0.08 -0.12 -0.12 0.09 11 1 0.04 -0.00 0.02 -0.10 -0.08 -0.10 0.39 0.05 0.31 12 6 -0.00 0.00 -0.01 -0.01 0.03 -0.01 -0.10 -0.01 -0.02 13 6 0.01 0.00 0.00 0.02 -0.01 0.00 -0.07 -0.07 -0.05 14 1 -0.01 0.01 0.02 -0.05 0.07 0.01 0.10 -0.26 -0.06 15 1 0.02 -0.00 -0.01 0.08 -0.07 -0.12 -0.05 0.07 0.13 16 1 0.03 0.00 0.03 0.08 -0.08 0.12 -0.21 -0.06 -0.21 17 6 0.00 -0.01 -0.00 -0.02 -0.02 0.02 0.06 0.05 0.05 18 1 0.01 -0.00 -0.01 -0.03 -0.03 0.03 0.21 0.05 -0.07 19 1 0.02 -0.01 0.01 0.01 -0.07 0.01 0.11 0.10 0.20 20 1 -0.01 -0.01 0.01 -0.06 -0.02 0.06 0.03 0.07 0.11 21 1 -0.00 -0.00 -0.02 -0.04 0.00 -0.03 -0.12 -0.04 -0.05 22 1 0.00 0.01 -0.02 0.01 0.06 -0.04 -0.05 -0.01 -0.10 23 6 -0.03 0.02 0.00 -0.05 0.06 -0.01 -0.02 0.01 -0.01 24 6 0.00 -0.00 0.01 0.03 -0.06 0.00 0.00 -0.04 -0.00 25 1 0.01 -0.01 0.01 0.06 -0.11 0.06 0.01 -0.07 0.03 26 1 0.02 -0.01 -0.02 0.04 -0.12 -0.11 0.00 -0.07 -0.05 27 1 0.01 -0.01 0.04 0.04 -0.08 0.07 0.01 -0.05 0.02 28 6 -0.01 0.01 -0.00 -0.04 0.04 0.00 -0.01 0.01 0.01 29 6 -0.02 0.02 -0.00 0.02 -0.00 0.03 0.02 0.00 0.02 30 1 0.14 -0.04 0.04 -0.08 0.03 0.01 0.10 -0.02 0.03 31 1 -0.04 0.18 -0.04 0.06 -0.15 0.11 0.01 0.08 0.04 32 1 -0.15 -0.09 -0.01 0.17 0.06 -0.02 -0.02 -0.05 -0.01 33 6 -0.01 -0.07 -0.03 -0.02 -0.06 0.01 -0.01 0.02 0.03 34 1 0.16 -0.23 0.44 0.06 -0.07 -0.04 -0.03 0.03 0.01 35 1 -0.01 -0.44 -0.41 -0.09 -0.08 0.07 -0.02 0.04 0.06 36 1 -0.15 0.39 -0.13 0.00 -0.16 0.03 0.02 0.00 0.04 37 1 0.02 0.04 0.01 -0.01 0.08 0.03 -0.01 0.02 0.02 38 1 -0.03 0.01 -0.01 -0.06 0.05 -0.04 -0.02 0.02 -0.02 39 1 0.02 0.07 0.11 0.00 0.08 -0.08 -0.04 -0.03 -0.01 40 1 -0.01 -0.12 -0.09 -0.10 0.08 -0.11 0.01 0.02 0.05 41 1 0.06 0.01 0.07 -0.10 -0.09 0.14 -0.03 -0.02 -0.02 42 1 -0.02 0.08 0.01 -0.13 -0.06 0.12 0.01 -0.05 0.01 43 1 0.02 0.01 -0.02 0.01 -0.12 0.11 0.03 -0.02 0.01 44 1 0.01 -0.01 0.00 0.01 -0.12 0.13 0.03 -0.02 0.01 45 1 0.01 0.01 0.00 -0.10 0.21 -0.19 0.01 0.04 -0.03 46 1 0.01 -0.02 -0.00 0.29 0.10 -0.16 0.07 0.02 -0.03 47 1 0.01 0.00 -0.02 0.29 0.10 -0.16 0.08 0.02 -0.03 25 26 27 A A A Frequencies -- 351.9350 371.0752 387.1447 Red. masses -- 2.4567 2.3023 2.1841 Frc consts -- 0.1793 0.1868 0.1929 IR Inten -- 0.0455 0.0307 0.1340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 2 6 -0.03 -0.05 0.04 0.01 0.01 -0.01 -0.00 -0.01 0.01 3 6 -0.05 -0.03 0.03 0.01 0.00 -0.01 -0.01 -0.00 0.00 4 6 -0.00 0.10 -0.06 0.00 -0.03 0.03 -0.00 0.04 -0.01 5 6 0.05 0.14 -0.06 -0.02 -0.04 0.03 0.01 0.04 -0.01 6 5 0.03 -0.05 -0.01 -0.02 -0.02 -0.04 -0.00 -0.05 -0.04 7 6 0.08 -0.10 0.09 -0.00 -0.01 -0.01 -0.02 -0.06 -0.09 8 6 0.00 0.02 -0.03 -0.03 -0.04 -0.01 -0.02 -0.08 -0.11 9 1 -0.08 0.13 -0.03 -0.04 -0.10 0.04 -0.03 -0.17 -0.04 10 1 0.02 -0.05 -0.20 0.01 -0.00 0.00 0.07 -0.00 -0.12 11 1 -0.04 0.08 -0.00 -0.07 -0.05 -0.07 -0.11 -0.05 -0.19 12 6 0.04 -0.08 0.11 0.01 0.00 -0.01 -0.07 -0.02 -0.02 13 6 -0.11 -0.04 -0.04 0.02 0.04 0.05 -0.05 0.05 0.15 14 1 0.07 -0.05 -0.17 -0.08 0.09 0.10 -0.29 0.14 0.27 15 1 -0.30 -0.03 0.12 0.04 0.01 -0.00 -0.02 -0.01 0.04 16 1 -0.25 0.04 -0.25 0.11 0.07 0.12 0.16 0.12 0.30 17 6 -0.02 0.04 -0.01 0.03 0.01 -0.01 0.12 0.11 0.05 18 1 -0.07 0.05 0.03 0.05 0.03 -0.04 0.34 0.14 -0.16 19 1 -0.14 0.16 -0.06 0.04 0.02 0.02 0.18 0.24 0.31 20 1 0.13 0.05 -0.16 0.01 0.00 -0.01 0.10 0.11 0.07 21 1 0.08 -0.01 0.18 0.01 0.00 -0.01 -0.09 -0.04 -0.02 22 1 0.07 -0.07 0.17 0.00 -0.01 -0.01 -0.04 -0.09 -0.11 23 6 -0.00 -0.07 -0.01 -0.04 -0.04 -0.10 0.01 -0.03 0.03 24 6 0.00 0.01 -0.01 -0.02 -0.05 -0.12 0.01 0.00 0.04 25 1 0.01 0.04 -0.07 -0.06 -0.03 -0.11 0.03 0.00 0.01 26 1 -0.00 0.04 0.05 0.01 -0.04 -0.13 -0.01 0.01 0.06 27 1 0.00 0.05 -0.01 -0.03 -0.09 -0.11 0.01 0.03 0.03 28 6 0.02 -0.06 -0.00 -0.08 -0.02 -0.03 0.04 -0.04 0.02 29 6 0.03 0.04 -0.02 0.15 0.10 0.02 -0.03 0.00 0.00 30 1 0.13 0.04 -0.09 0.38 0.10 -0.14 -0.07 0.02 -0.01 31 1 0.02 0.16 -0.00 0.17 0.27 0.30 -0.04 0.00 -0.07 32 1 -0.04 0.03 0.04 0.22 0.10 -0.03 -0.08 0.02 0.07 33 6 0.01 0.04 0.03 -0.08 0.04 0.16 0.03 0.01 -0.03 34 1 -0.07 0.01 0.20 -0.16 0.02 0.31 -0.00 0.02 -0.04 35 1 0.07 -0.01 -0.07 -0.16 0.00 0.21 0.10 0.03 -0.08 36 1 0.03 0.24 0.01 0.12 0.15 0.20 -0.04 0.04 -0.06 37 1 0.02 -0.09 -0.03 -0.08 -0.02 -0.02 0.03 -0.06 0.01 38 1 -0.00 -0.05 -0.00 -0.04 -0.07 -0.12 0.02 -0.01 0.04 39 1 0.02 0.19 -0.03 -0.01 -0.04 0.03 -0.00 0.06 0.00 40 1 -0.09 0.10 -0.14 0.03 -0.04 0.04 -0.02 0.04 -0.03 41 1 -0.14 -0.03 0.01 0.03 0.01 -0.02 -0.06 -0.00 -0.03 42 1 -0.08 -0.07 0.04 0.03 0.00 -0.01 -0.00 -0.04 0.00 43 1 -0.05 -0.05 0.04 0.01 0.01 -0.01 -0.01 -0.01 0.00 44 1 -0.05 -0.06 0.05 0.01 0.01 -0.01 -0.01 -0.02 0.01 45 1 -0.08 0.08 -0.04 0.02 -0.02 0.01 -0.01 0.02 -0.01 46 1 0.04 0.03 -0.04 -0.01 -0.01 0.01 0.01 0.01 -0.01 47 1 0.06 0.04 -0.05 -0.01 -0.01 0.01 0.02 0.01 -0.01 28 29 30 A A A Frequencies -- 405.6045 422.6856 461.5631 Red. masses -- 3.0745 2.4916 2.6189 Frc consts -- 0.2980 0.2623 0.3287 IR Inten -- 0.3430 0.2330 0.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.03 -0.01 -0.01 0.01 0.02 -0.00 -0.00 2 6 -0.07 0.03 -0.02 0.00 0.02 -0.01 0.01 0.00 -0.00 3 6 0.05 -0.02 0.01 0.03 -0.00 -0.00 -0.01 0.01 -0.01 4 6 0.08 0.00 -0.01 0.00 -0.07 0.03 -0.02 -0.01 0.01 5 6 0.17 0.03 -0.05 -0.00 -0.07 0.02 -0.02 -0.00 0.03 6 5 0.15 0.04 -0.06 0.00 0.08 -0.00 -0.02 0.01 -0.06 7 6 0.05 0.06 -0.06 0.08 -0.03 0.01 -0.00 0.03 0.02 8 6 -0.03 -0.07 -0.06 0.02 -0.02 -0.06 -0.01 0.01 0.04 9 1 -0.15 -0.05 0.04 -0.04 -0.02 -0.00 -0.00 -0.01 0.04 10 1 -0.10 -0.13 -0.05 0.08 -0.00 -0.14 -0.02 0.01 0.07 11 1 0.01 -0.20 -0.18 -0.06 0.01 -0.11 0.00 -0.01 0.03 12 6 -0.09 0.09 0.05 0.04 -0.12 0.09 0.03 -0.05 0.02 13 6 -0.03 -0.08 -0.05 -0.12 -0.03 0.03 -0.02 0.00 0.01 14 1 0.13 -0.09 -0.16 -0.12 0.10 -0.04 -0.04 0.04 -0.00 15 1 0.06 -0.08 -0.12 -0.34 -0.11 0.08 -0.10 -0.03 0.03 16 1 -0.18 -0.28 -0.05 -0.11 0.10 -0.05 0.00 0.06 -0.02 17 6 -0.07 0.04 0.16 0.04 0.04 -0.03 0.01 -0.01 -0.04 18 1 0.01 -0.05 0.14 0.04 0.13 -0.08 -0.03 0.04 -0.04 19 1 -0.01 -0.02 0.17 -0.04 0.20 0.05 -0.02 0.03 -0.05 20 1 -0.12 0.09 0.31 0.15 0.01 -0.22 0.05 -0.04 -0.13 21 1 -0.13 0.08 0.06 0.04 -0.10 0.13 0.03 -0.05 0.01 22 1 0.02 0.02 -0.10 0.17 0.06 0.04 0.04 0.07 0.05 23 6 0.07 0.01 -0.01 -0.02 0.14 -0.02 0.06 0.02 -0.10 24 6 -0.00 -0.04 -0.03 0.00 -0.02 -0.01 -0.01 -0.07 -0.17 25 1 -0.06 -0.04 0.05 0.00 -0.07 0.09 -0.04 -0.16 0.02 26 1 -0.01 -0.05 -0.06 0.02 -0.08 -0.15 -0.12 -0.16 -0.25 27 1 -0.03 -0.09 -0.10 0.00 -0.07 0.02 -0.04 -0.08 -0.28 28 6 -0.04 0.02 0.03 -0.06 0.17 -0.04 0.06 -0.02 0.16 29 6 0.00 0.03 0.05 0.00 -0.03 -0.00 -0.08 0.08 0.19 30 1 0.04 0.03 0.02 -0.06 -0.07 0.17 -0.13 0.13 0.06 31 1 0.00 0.06 0.10 0.03 -0.17 0.06 -0.11 0.13 0.05 32 1 0.01 0.04 0.05 0.12 -0.11 -0.18 -0.19 0.18 0.39 33 6 -0.05 -0.05 -0.00 -0.02 -0.04 0.01 0.04 -0.00 -0.06 34 1 0.06 -0.07 -0.02 0.17 -0.06 -0.06 0.09 0.03 -0.21 35 1 -0.09 -0.11 -0.02 -0.20 -0.12 0.10 0.21 0.05 -0.18 36 1 -0.09 -0.09 -0.01 0.02 -0.19 0.04 -0.23 -0.08 -0.13 37 1 -0.05 0.02 0.04 -0.03 0.22 0.00 0.06 0.01 0.22 38 1 0.07 -0.11 0.02 -0.03 0.11 -0.03 0.05 0.04 -0.14 39 1 0.21 0.02 -0.02 0.04 -0.13 0.00 -0.00 0.00 0.05 40 1 0.01 0.03 -0.05 0.05 -0.05 0.08 -0.00 -0.04 0.01 41 1 0.07 -0.01 -0.02 0.10 0.00 0.03 -0.01 0.01 -0.01 42 1 0.09 -0.02 -0.01 0.03 0.05 -0.01 -0.00 0.00 -0.01 43 1 -0.09 0.03 -0.01 0.01 0.02 -0.00 0.02 0.00 -0.01 44 1 -0.09 0.02 -0.01 0.01 0.03 -0.01 0.02 0.00 -0.01 45 1 -0.02 -0.06 0.07 0.03 -0.03 0.01 0.01 0.00 -0.00 46 1 -0.18 -0.02 0.06 -0.02 -0.01 0.01 0.02 0.00 -0.00 47 1 -0.17 -0.02 0.06 -0.04 -0.01 0.02 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 490.8710 586.3764 596.6118 Red. masses -- 3.1637 2.7984 3.2561 Frc consts -- 0.4491 0.5669 0.6829 IR Inten -- 0.7572 0.9702 2.5268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.02 0.05 -0.00 -0.01 0.09 -0.01 -0.01 2 6 -0.05 -0.00 0.01 0.03 0.02 -0.03 0.04 0.01 -0.02 3 6 0.07 -0.04 0.03 -0.06 0.03 -0.02 -0.17 0.09 -0.05 4 6 0.11 0.04 -0.05 -0.09 -0.06 0.07 -0.16 0.00 0.03 5 6 0.14 0.06 -0.06 0.01 -0.03 0.02 -0.03 0.01 0.01 6 5 0.08 0.01 0.02 0.05 0.11 -0.12 0.12 -0.01 0.10 7 6 -0.12 0.09 0.01 0.05 0.22 -0.09 -0.00 -0.00 -0.00 8 6 -0.07 0.07 0.17 -0.01 0.01 0.00 0.00 -0.00 0.00 9 1 0.07 -0.02 0.10 -0.06 -0.10 0.13 0.00 0.01 -0.01 10 1 -0.13 0.12 0.38 -0.13 0.00 0.21 -0.01 -0.01 0.00 11 1 0.03 0.01 0.22 0.11 -0.23 -0.19 0.01 0.00 0.02 12 6 -0.03 -0.12 -0.09 0.04 -0.05 0.06 -0.02 -0.01 -0.02 13 6 -0.07 -0.02 0.05 -0.06 -0.04 0.01 -0.02 -0.02 0.01 14 1 -0.23 -0.01 0.16 -0.01 0.09 -0.10 -0.03 -0.03 0.02 15 1 -0.13 -0.02 0.10 -0.23 -0.14 0.01 -0.01 -0.01 0.01 16 1 0.08 0.16 0.07 -0.09 -0.00 -0.05 -0.01 -0.01 0.02 17 6 0.08 -0.05 -0.14 0.01 -0.01 -0.02 0.01 -0.00 -0.01 18 1 0.11 0.03 -0.22 -0.04 0.08 -0.02 0.04 -0.02 -0.03 19 1 0.04 0.06 -0.05 -0.03 0.05 -0.01 0.01 0.01 0.02 20 1 0.12 -0.09 -0.25 0.05 -0.06 -0.15 0.01 0.00 0.01 21 1 -0.07 -0.19 -0.18 -0.04 -0.13 -0.01 -0.02 -0.01 -0.02 22 1 -0.16 0.10 0.07 0.16 0.31 -0.04 -0.06 -0.04 0.00 23 6 0.06 -0.01 0.02 -0.05 -0.04 0.03 0.29 -0.04 0.04 24 6 0.00 0.00 0.01 -0.00 -0.00 0.10 0.02 0.01 -0.02 25 1 -0.04 0.03 0.02 0.04 0.01 0.02 -0.17 0.06 0.12 26 1 -0.01 0.02 0.05 0.05 0.02 0.09 -0.16 0.05 0.18 27 1 -0.02 -0.01 -0.05 0.02 0.00 0.20 -0.08 0.01 -0.41 28 6 -0.03 0.01 -0.02 0.02 -0.15 0.00 -0.05 0.05 -0.02 29 6 0.01 -0.01 -0.02 0.01 -0.01 -0.04 0.01 0.00 -0.01 30 1 0.04 -0.02 -0.00 0.04 0.03 -0.20 0.07 -0.03 0.03 31 1 0.02 -0.00 0.03 0.00 0.06 -0.05 0.02 0.01 0.07 32 1 0.03 -0.03 -0.06 -0.03 0.07 0.09 0.05 -0.05 -0.11 33 6 -0.03 -0.02 0.01 -0.01 -0.00 0.01 -0.09 -0.04 0.01 34 1 0.02 -0.04 0.03 -0.24 0.04 0.04 0.10 -0.08 0.02 35 1 -0.09 -0.07 0.02 0.13 0.12 -0.00 -0.24 -0.16 0.03 36 1 -0.01 -0.03 0.02 0.02 0.11 0.00 -0.09 -0.12 0.02 37 1 -0.04 -0.01 -0.03 0.03 -0.15 -0.00 -0.14 -0.05 -0.06 38 1 0.06 -0.09 0.04 -0.03 -0.08 0.11 0.28 -0.18 0.03 39 1 0.09 0.09 -0.08 0.16 -0.12 0.08 0.02 -0.02 0.03 40 1 0.02 0.07 -0.10 -0.07 -0.06 0.09 -0.16 0.01 0.03 41 1 0.06 -0.04 0.01 -0.02 0.03 -0.01 -0.19 0.08 -0.02 42 1 0.07 -0.04 0.03 -0.03 0.04 -0.03 -0.20 0.07 -0.04 43 1 -0.09 -0.01 0.03 0.07 0.03 -0.04 0.12 0.02 -0.05 44 1 -0.09 -0.02 0.03 0.07 0.04 -0.04 0.12 0.04 -0.05 45 1 -0.04 -0.03 0.04 0.04 0.00 -0.01 0.01 0.04 -0.05 46 1 -0.12 -0.01 0.03 0.06 0.00 -0.01 0.15 0.02 -0.04 47 1 -0.12 -0.01 0.03 0.06 -0.00 -0.01 0.15 0.01 -0.04 34 35 36 A A A Frequencies -- 647.8061 705.0695 734.5237 Red. masses -- 2.2891 2.7516 1.4884 Frc consts -- 0.5660 0.8059 0.4731 IR Inten -- 6.4507 2.7298 0.2382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.06 -0.01 -0.01 -0.00 -0.00 -0.00 2 6 -0.01 -0.01 0.02 0.02 0.03 -0.05 -0.01 -0.04 -0.03 3 6 0.02 -0.06 -0.03 -0.11 0.01 -0.04 -0.01 -0.06 -0.05 4 6 0.03 -0.03 -0.09 -0.11 -0.07 0.07 0.01 0.02 0.00 5 6 -0.04 0.02 0.02 0.17 0.02 -0.02 -0.00 0.04 0.05 6 5 0.01 0.16 0.24 0.13 0.01 0.01 -0.03 -0.08 -0.12 7 6 0.03 0.02 -0.02 0.03 -0.09 0.07 -0.03 -0.00 -0.02 8 6 0.04 -0.01 -0.05 -0.03 0.02 0.06 -0.02 0.00 0.01 9 1 0.03 0.01 -0.05 -0.08 0.10 0.05 0.03 -0.04 -0.00 10 1 0.05 -0.02 -0.08 0.02 -0.01 -0.08 -0.04 0.02 0.08 11 1 0.03 0.01 -0.03 -0.10 0.11 0.11 0.02 -0.03 0.00 12 6 -0.03 -0.00 -0.03 -0.07 0.02 -0.07 0.03 -0.01 0.03 13 6 -0.04 -0.03 0.01 -0.03 -0.02 0.00 0.03 0.02 -0.01 14 1 -0.04 -0.03 0.01 -0.10 -0.13 0.12 0.05 0.06 -0.04 15 1 -0.03 -0.03 0.01 0.11 0.07 0.01 -0.02 -0.00 -0.00 16 1 -0.04 -0.03 0.02 0.01 -0.04 0.07 0.03 0.04 -0.03 17 6 0.00 -0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.02 18 1 0.05 -0.03 -0.03 0.13 -0.11 -0.08 -0.06 0.05 0.04 19 1 0.01 0.02 0.04 0.06 -0.03 0.02 -0.03 0.01 -0.01 20 1 0.00 0.02 0.03 -0.01 0.04 0.09 0.00 -0.02 -0.04 21 1 -0.04 -0.02 -0.03 -0.02 0.07 -0.04 0.02 -0.02 0.02 22 1 0.06 0.02 -0.07 -0.13 -0.20 0.05 -0.01 0.03 0.02 23 6 0.00 -0.01 -0.02 -0.16 -0.01 -0.03 0.03 -0.02 0.01 24 6 0.00 0.00 -0.05 -0.02 -0.00 -0.04 0.00 -0.00 0.03 25 1 -0.02 0.03 -0.06 0.11 -0.02 -0.17 -0.01 -0.00 0.05 26 1 -0.03 0.03 0.03 0.12 -0.00 -0.13 -0.01 -0.01 0.03 27 1 -0.01 0.03 -0.10 0.05 0.00 0.23 -0.01 -0.01 0.00 28 6 0.01 -0.09 0.01 -0.00 0.03 -0.00 -0.00 0.03 -0.00 29 6 0.00 -0.01 -0.00 -0.01 0.01 0.04 -0.00 0.01 0.00 30 1 0.03 0.02 -0.12 -0.04 0.00 0.09 -0.01 -0.01 0.06 31 1 -0.00 0.05 -0.00 -0.01 -0.03 0.02 0.00 -0.02 0.01 32 1 -0.02 0.06 0.10 -0.01 -0.01 0.02 0.01 -0.03 -0.05 33 6 -0.01 -0.00 0.01 0.07 0.02 -0.01 -0.00 0.01 -0.00 34 1 -0.14 0.03 -0.01 0.05 0.03 -0.02 0.07 -0.01 -0.00 35 1 0.09 0.08 -0.00 0.09 0.04 -0.00 -0.06 -0.04 0.01 36 1 -0.01 0.04 0.00 0.09 0.03 -0.01 -0.00 -0.03 0.00 37 1 0.03 -0.06 0.03 0.05 0.09 0.02 -0.03 -0.01 -0.03 38 1 -0.00 0.00 -0.06 -0.15 -0.02 0.03 0.03 -0.02 0.02 39 1 -0.18 -0.23 -0.35 0.36 -0.20 -0.04 -0.04 -0.03 -0.06 40 1 0.11 0.29 0.26 -0.17 0.09 0.15 0.03 0.13 0.13 41 1 0.22 -0.09 0.32 0.02 -0.00 0.14 0.07 -0.12 0.39 42 1 -0.14 0.34 -0.03 -0.09 0.21 -0.07 -0.02 0.40 -0.10 43 1 -0.04 -0.05 0.21 0.10 0.01 0.08 0.09 -0.12 0.45 44 1 0.00 0.17 -0.01 0.09 0.20 -0.10 -0.03 0.45 -0.09 45 1 -0.02 -0.01 -0.01 0.06 0.00 -0.00 0.00 0.04 0.04 46 1 -0.02 0.03 -0.00 0.03 0.03 -0.00 -0.14 0.13 0.02 47 1 -0.02 -0.00 0.03 0.09 -0.01 0.02 0.16 -0.00 0.10 37 38 39 A A A Frequencies -- 784.6389 807.6854 817.7696 Red. masses -- 2.2439 1.7191 2.0308 Frc consts -- 0.8140 0.6607 0.8002 IR Inten -- 0.9434 1.2189 6.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.02 -0.02 -0.02 0.01 -0.02 -0.02 2 6 -0.00 -0.01 -0.03 -0.01 -0.06 -0.03 -0.00 -0.01 -0.05 3 6 0.02 -0.01 0.01 0.02 0.03 0.02 -0.01 0.02 0.04 4 6 -0.01 0.00 0.03 0.03 0.06 0.03 -0.02 0.02 0.05 5 6 0.01 -0.01 -0.02 -0.07 -0.07 -0.04 0.05 -0.05 -0.09 6 5 -0.03 0.05 -0.07 -0.01 0.01 0.05 0.04 0.05 0.13 7 6 0.04 -0.07 0.07 0.10 0.07 0.03 -0.12 -0.03 -0.05 8 6 -0.01 -0.00 0.05 0.03 0.01 0.00 -0.01 -0.03 -0.05 9 1 -0.09 0.11 0.04 -0.15 0.07 0.13 0.24 -0.12 -0.22 10 1 0.08 -0.03 -0.18 -0.00 -0.06 -0.09 0.01 0.07 0.13 11 1 -0.14 0.13 0.09 0.01 -0.07 -0.14 0.06 0.05 0.12 12 6 -0.03 0.02 -0.03 -0.03 0.05 -0.04 0.05 -0.06 0.04 13 6 -0.02 -0.01 -0.00 -0.07 -0.04 0.03 0.07 0.03 -0.02 14 1 -0.06 -0.10 0.08 -0.06 -0.09 0.05 0.08 0.13 -0.09 15 1 0.10 0.06 -0.00 0.03 -0.01 -0.01 -0.09 -0.03 0.01 16 1 0.01 -0.03 0.05 -0.09 -0.12 0.07 0.08 0.13 -0.10 17 6 0.01 -0.01 -0.03 0.03 -0.02 -0.06 -0.03 0.03 0.07 18 1 0.09 -0.09 -0.05 0.11 -0.11 -0.08 -0.14 0.14 0.10 19 1 0.06 -0.05 -0.01 0.09 -0.08 -0.04 -0.12 0.11 0.05 20 1 -0.02 0.04 0.08 -0.01 0.02 0.07 0.02 -0.04 -0.10 21 1 0.02 0.09 0.03 -0.03 0.07 -0.01 0.01 -0.13 -0.03 22 1 0.07 -0.09 -0.02 0.11 0.05 -0.02 -0.17 -0.03 0.02 23 6 0.06 0.17 -0.01 -0.01 -0.05 0.00 -0.03 0.03 0.01 24 6 0.01 0.04 0.04 -0.00 -0.01 -0.02 -0.00 0.00 -0.04 25 1 -0.06 -0.08 0.36 0.01 0.03 -0.11 0.01 -0.00 -0.05 26 1 -0.05 -0.10 -0.18 0.00 0.04 0.07 0.01 0.00 -0.06 27 1 -0.03 -0.09 -0.06 0.01 0.03 -0.00 0.01 0.00 -0.01 28 6 0.05 -0.10 0.04 -0.02 0.02 -0.01 0.00 -0.02 0.00 29 6 0.04 -0.04 -0.09 -0.01 0.01 0.03 0.00 -0.01 -0.01 30 1 0.04 0.03 -0.30 -0.01 -0.01 0.08 0.00 0.01 -0.06 31 1 0.01 0.06 -0.16 -0.00 -0.01 0.06 -0.00 0.01 -0.02 32 1 -0.03 0.08 0.10 0.01 -0.02 -0.02 -0.01 0.02 0.05 33 6 -0.13 -0.05 0.03 0.04 0.01 -0.01 -0.01 -0.01 0.00 34 1 -0.30 -0.00 -0.00 0.08 -0.00 0.01 -0.08 0.00 0.00 35 1 0.04 0.07 -0.02 -0.01 -0.02 0.00 0.06 0.04 -0.01 36 1 -0.22 0.02 -0.00 0.07 0.00 -0.00 -0.02 0.03 -0.00 37 1 0.09 -0.02 0.10 -0.03 -0.00 -0.03 0.04 0.03 0.04 38 1 0.06 0.25 -0.05 -0.01 -0.07 0.01 -0.03 0.04 -0.00 39 1 0.10 0.04 0.10 -0.07 0.22 0.22 0.14 0.13 0.16 40 1 -0.03 -0.08 -0.05 0.03 -0.24 -0.24 -0.13 -0.18 -0.22 41 1 -0.01 -0.02 0.04 -0.17 0.01 -0.01 -0.13 0.02 -0.05 42 1 0.09 0.02 -0.02 0.15 -0.04 -0.02 0.14 -0.08 0.00 43 1 0.07 -0.03 0.13 0.20 -0.09 0.27 0.20 -0.03 0.16 44 1 -0.06 0.15 -0.03 -0.18 0.28 -0.02 -0.15 0.24 -0.04 45 1 0.04 0.01 0.04 -0.02 0.10 0.08 0.07 0.06 0.09 46 1 -0.10 0.06 0.02 -0.24 0.17 0.04 -0.21 0.13 0.04 47 1 0.08 -0.01 0.06 0.27 -0.01 0.11 0.23 -0.01 0.11 40 41 42 A A A Frequencies -- 872.7545 905.5556 917.9043 Red. masses -- 2.1961 2.1224 1.4044 Frc consts -- 0.9856 1.0254 0.6972 IR Inten -- 10.1545 6.7420 0.4899 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.05 0.02 0.02 0.01 0.00 -0.04 -0.04 2 6 0.00 0.11 -0.11 -0.00 0.02 -0.01 -0.00 0.00 -0.01 3 6 0.06 -0.16 0.14 -0.02 -0.03 -0.02 0.00 0.06 0.07 4 6 -0.11 -0.00 0.02 0.00 0.03 0.02 -0.01 -0.07 -0.08 5 6 -0.03 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.05 0.06 6 5 -0.05 0.02 -0.01 0.01 -0.10 0.06 0.00 -0.03 -0.02 7 6 0.01 0.01 0.01 -0.05 0.04 0.01 -0.00 -0.00 -0.00 8 6 0.01 -0.00 -0.00 0.02 -0.00 -0.08 -0.00 0.01 -0.01 9 1 -0.02 0.02 0.01 0.11 -0.14 -0.07 0.01 -0.02 0.01 10 1 0.02 -0.02 -0.04 -0.09 0.02 0.18 -0.03 0.01 0.04 11 1 -0.01 0.00 -0.01 0.18 -0.16 -0.12 0.03 -0.03 -0.03 12 6 0.00 0.01 0.00 0.04 0.10 0.05 0.01 0.02 0.01 13 6 -0.01 -0.00 0.01 -0.07 -0.03 0.07 -0.01 -0.00 0.01 14 1 -0.00 -0.01 0.00 0.07 0.01 -0.05 0.02 -0.00 -0.01 15 1 0.00 -0.00 -0.00 -0.03 -0.08 -0.03 0.01 -0.01 -0.01 16 1 -0.02 -0.03 0.01 -0.22 -0.23 0.08 -0.04 -0.05 0.02 17 6 0.01 -0.00 -0.01 0.08 -0.02 -0.06 0.01 -0.00 -0.01 18 1 0.01 -0.02 -0.00 -0.06 -0.01 0.05 -0.01 -0.00 0.00 19 1 0.02 -0.03 -0.03 0.12 -0.19 -0.22 0.02 -0.03 -0.03 20 1 -0.00 -0.00 0.01 -0.02 -0.07 -0.04 0.00 -0.01 -0.01 21 1 -0.00 0.02 0.01 0.04 0.11 0.05 0.02 0.02 0.01 22 1 0.03 0.01 -0.02 -0.21 -0.00 0.14 -0.03 -0.01 0.02 23 6 0.03 -0.04 0.00 -0.04 0.01 0.05 -0.01 -0.01 0.01 24 6 0.01 -0.02 0.01 -0.01 0.00 -0.08 -0.00 -0.00 -0.01 25 1 -0.04 0.04 -0.01 0.08 -0.03 -0.14 0.02 -0.01 -0.05 26 1 -0.05 0.03 0.15 0.07 -0.01 -0.17 0.02 -0.00 -0.02 27 1 -0.01 0.03 -0.10 0.03 -0.01 0.08 0.01 0.00 0.03 28 6 -0.01 0.00 -0.01 0.07 0.04 0.07 0.02 0.02 0.03 29 6 -0.01 0.01 0.02 0.06 0.01 -0.07 0.02 0.00 -0.03 30 1 0.01 -0.01 0.04 -0.07 0.00 0.04 -0.02 -0.00 0.02 31 1 -0.00 -0.00 0.06 0.03 -0.06 -0.29 0.01 -0.03 -0.10 32 1 0.01 -0.01 -0.02 -0.04 -0.03 -0.03 -0.01 -0.02 -0.02 33 6 0.02 0.01 -0.01 -0.08 -0.01 0.04 -0.03 0.00 0.02 34 1 0.06 -0.01 0.01 -0.03 0.00 -0.05 0.02 0.01 -0.03 35 1 -0.03 -0.02 0.01 -0.00 -0.00 -0.04 -0.01 -0.01 -0.02 36 1 0.05 -0.01 0.00 -0.28 -0.05 -0.01 -0.11 -0.04 0.00 37 1 -0.04 -0.04 -0.05 0.09 0.07 0.08 0.02 0.01 0.02 38 1 0.02 -0.02 -0.07 -0.02 0.10 0.13 -0.00 0.01 0.04 39 1 -0.04 0.05 -0.06 -0.03 0.08 0.03 -0.06 -0.21 -0.25 40 1 -0.30 0.10 -0.06 -0.06 -0.02 -0.07 0.03 0.21 0.21 41 1 0.11 -0.14 0.10 -0.04 -0.06 0.13 0.06 0.12 -0.28 42 1 0.11 -0.10 0.11 -0.00 0.10 -0.04 -0.12 -0.28 0.15 43 1 -0.16 0.08 -0.04 -0.13 -0.00 0.01 0.29 0.04 -0.07 44 1 -0.14 0.06 -0.05 0.11 0.00 -0.04 -0.31 -0.01 0.10 45 1 0.58 -0.27 0.14 0.05 -0.07 -0.04 0.06 0.11 0.13 46 1 -0.21 -0.10 0.09 0.12 -0.09 -0.01 -0.32 0.19 0.04 47 1 -0.23 -0.05 0.13 -0.15 0.00 -0.04 0.34 -0.03 0.13 43 44 45 A A A Frequencies -- 923.3772 937.7143 938.3636 Red. masses -- 2.1291 1.1744 1.1840 Frc consts -- 1.0696 0.6084 0.6143 IR Inten -- 0.9099 0.8531 0.5344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 5 -0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.09 -0.03 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 8 6 -0.01 -0.04 -0.05 0.00 0.00 0.00 0.01 -0.00 -0.01 9 1 0.21 -0.09 -0.22 -0.01 0.00 0.02 -0.01 -0.00 0.01 10 1 0.04 0.05 0.04 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 11 1 0.02 0.07 0.13 0.01 -0.02 -0.02 0.02 -0.03 -0.04 12 6 0.05 0.11 0.06 -0.00 -0.00 0.00 -0.03 0.00 0.03 13 6 -0.07 -0.03 0.07 -0.00 0.01 -0.00 -0.04 0.07 -0.00 14 1 0.05 0.01 -0.04 0.02 -0.01 -0.00 0.14 -0.12 -0.02 15 1 -0.06 -0.08 0.00 0.04 0.01 -0.02 0.37 0.15 -0.20 16 1 -0.18 -0.18 0.07 -0.02 -0.03 0.01 -0.19 -0.35 0.18 17 6 0.09 -0.00 -0.07 -0.00 -0.01 0.00 0.01 -0.07 0.03 18 1 -0.10 -0.03 0.11 0.01 0.02 -0.01 0.00 0.16 -0.09 19 1 0.18 -0.28 -0.29 -0.03 0.04 0.02 -0.22 0.29 0.14 20 1 -0.08 -0.06 0.02 0.03 -0.01 -0.04 0.27 -0.13 -0.37 21 1 0.03 0.14 0.14 0.02 -0.01 -0.03 0.25 0.01 -0.25 22 1 -0.12 -0.03 0.04 -0.00 -0.00 0.00 -0.03 -0.01 0.02 23 6 0.03 0.04 -0.07 -0.01 0.00 0.01 0.00 0.01 -0.01 24 6 0.01 0.03 0.08 0.01 0.00 -0.00 -0.00 0.01 0.01 25 1 -0.09 -0.01 0.29 -0.03 0.00 0.04 -0.01 -0.01 0.05 26 1 -0.07 -0.04 0.01 -0.03 -0.01 0.01 -0.01 -0.01 -0.03 27 1 -0.04 -0.05 -0.06 -0.01 -0.01 -0.08 -0.01 -0.01 0.00 28 6 -0.07 -0.05 -0.07 -0.03 -0.00 0.03 -0.01 -0.01 -0.01 29 6 -0.06 -0.01 0.06 -0.06 0.03 -0.04 -0.00 -0.01 0.01 30 1 0.09 0.00 -0.09 0.16 -0.07 0.06 -0.00 0.01 -0.03 31 1 -0.03 0.08 0.32 0.02 -0.04 0.39 -0.01 0.02 0.01 32 1 0.05 0.05 0.04 0.23 -0.08 -0.40 -0.02 0.02 0.05 33 6 0.08 0.00 -0.04 0.04 -0.03 0.07 0.01 0.00 -0.01 34 1 -0.03 -0.00 0.05 -0.06 0.06 -0.16 -0.01 -0.01 0.03 35 1 0.03 0.03 0.04 0.42 0.12 -0.18 -0.04 -0.01 0.03 36 1 0.27 0.07 0.00 -0.40 0.02 -0.07 0.09 0.01 0.01 37 1 -0.06 -0.04 -0.06 0.26 0.01 -0.24 -0.04 -0.00 0.02 38 1 0.00 0.00 -0.18 -0.02 -0.01 -0.06 0.00 0.01 -0.02 39 1 0.07 -0.06 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 41 1 0.03 0.03 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.07 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.08 0.05 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 46 1 -0.01 0.04 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 47 1 0.07 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 962.5712 969.9025 971.6590 Red. masses -- 1.7078 1.5004 1.4857 Frc consts -- 0.9323 0.8316 0.8264 IR Inten -- 48.8528 0.6759 0.1392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.03 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.05 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.04 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.02 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 5 -0.06 0.12 -0.06 0.00 -0.01 0.01 0.00 0.01 0.01 7 6 -0.04 -0.02 -0.03 0.01 -0.02 -0.04 -0.00 -0.00 -0.00 8 6 -0.02 -0.04 0.04 -0.02 0.01 0.03 -0.00 -0.00 0.00 9 1 0.04 0.10 -0.11 -0.03 0.03 0.02 0.01 0.00 -0.01 10 1 0.15 0.00 -0.21 -0.01 0.01 -0.00 0.00 0.00 -0.00 11 1 -0.21 0.25 0.23 -0.03 0.03 0.02 -0.01 0.01 0.02 12 6 0.01 0.04 0.03 -0.07 0.00 0.07 -0.02 -0.00 0.02 13 6 -0.02 0.01 0.02 0.08 0.07 0.05 0.02 0.02 0.01 14 1 0.07 0.01 -0.05 0.38 0.33 -0.32 0.11 0.10 -0.09 15 1 0.03 -0.01 -0.04 -0.14 -0.14 -0.08 -0.04 -0.04 -0.03 16 1 -0.10 -0.11 0.04 -0.20 -0.10 -0.10 -0.06 -0.03 -0.03 17 6 0.04 -0.01 -0.01 -0.01 -0.07 -0.09 -0.01 -0.02 -0.03 18 1 -0.06 0.04 0.04 0.33 -0.23 -0.29 0.10 -0.07 -0.09 19 1 0.01 -0.04 -0.08 0.05 0.07 0.17 0.01 0.03 0.06 20 1 0.03 -0.06 -0.08 0.07 0.09 0.10 0.02 0.03 0.03 21 1 0.02 0.02 -0.02 -0.23 -0.02 0.20 -0.07 -0.01 0.06 22 1 0.14 -0.01 -0.24 -0.01 -0.05 -0.07 -0.01 -0.01 -0.01 23 6 -0.00 -0.07 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.05 24 6 0.02 -0.08 -0.01 0.00 0.01 -0.02 -0.01 -0.00 0.03 25 1 -0.02 0.10 -0.29 -0.00 -0.01 0.02 0.02 -0.00 -0.01 26 1 -0.06 0.11 0.40 0.00 -0.01 -0.04 0.01 0.01 0.04 27 1 0.01 0.13 -0.14 0.00 -0.01 -0.02 -0.00 0.01 0.07 28 6 0.04 0.03 0.03 0.01 -0.01 -0.03 -0.06 0.01 0.08 29 6 0.03 0.02 -0.02 -0.00 0.02 0.03 -0.00 -0.08 -0.09 30 1 -0.05 -0.01 0.12 -0.04 -0.01 0.13 0.14 0.02 -0.51 31 1 0.02 -0.06 -0.16 0.00 -0.04 -0.01 -0.01 0.17 0.07 32 1 -0.03 -0.05 -0.04 -0.01 -0.03 -0.02 0.04 0.14 0.11 33 6 -0.04 0.01 0.03 -0.01 -0.03 -0.02 0.06 0.09 0.04 34 1 0.05 0.00 -0.03 -0.16 -0.01 0.04 0.54 0.02 -0.13 35 1 -0.03 -0.03 -0.02 0.02 0.05 0.03 -0.06 -0.15 -0.09 36 1 -0.15 -0.05 0.00 0.09 0.07 0.00 -0.22 -0.20 -0.00 37 1 0.02 -0.02 -0.02 0.05 -0.01 -0.06 -0.19 0.04 0.23 38 1 -0.01 -0.02 -0.04 -0.00 0.02 0.01 -0.01 -0.04 -0.03 39 1 0.17 -0.05 0.05 -0.01 0.01 0.00 0.00 -0.00 -0.00 40 1 -0.04 -0.03 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.03 41 1 0.13 0.02 -0.04 -0.01 -0.00 0.00 -0.01 -0.00 0.01 42 1 0.14 0.03 -0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 43 1 0.09 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 44 1 0.10 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 45 1 -0.20 0.08 -0.05 0.01 -0.01 0.00 0.00 -0.00 -0.00 46 1 0.05 0.03 -0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.00 47 1 0.03 0.02 -0.05 -0.00 -0.00 0.00 -0.01 0.00 -0.00 49 50 51 A A A Frequencies -- 986.1935 1003.7658 1008.4925 Red. masses -- 1.4853 1.5197 1.8031 Frc consts -- 0.8511 0.9021 1.0805 IR Inten -- 9.4679 14.2932 16.1889 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.04 0.00 0.00 0.10 0.01 -0.02 2 6 -0.03 0.01 -0.00 0.04 -0.01 0.00 -0.08 0.01 0.01 3 6 -0.03 0.00 0.00 0.05 -0.01 0.01 -0.08 0.03 -0.02 4 6 0.04 0.02 -0.03 -0.04 -0.00 0.00 0.11 0.02 -0.02 5 6 -0.04 -0.02 0.03 -0.04 0.02 -0.00 0.00 -0.05 0.03 6 5 0.05 0.01 -0.02 0.01 0.06 -0.05 0.02 0.08 -0.04 7 6 -0.01 -0.02 -0.07 0.01 -0.02 0.04 -0.01 -0.01 0.02 8 6 -0.02 -0.01 0.08 -0.04 -0.01 -0.05 -0.05 -0.04 -0.03 9 1 -0.09 0.16 0.03 0.22 -0.15 -0.19 0.23 -0.10 -0.24 10 1 0.11 -0.03 -0.22 -0.04 0.11 0.21 0.05 0.10 0.09 11 1 -0.21 0.19 0.14 0.07 0.02 0.12 -0.02 0.12 0.22 12 6 0.02 0.03 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 13 6 -0.01 -0.01 0.03 -0.02 0.01 -0.03 -0.02 0.01 -0.02 14 1 0.04 0.05 -0.04 -0.05 -0.12 0.07 -0.02 -0.09 0.05 15 1 -0.07 -0.06 0.01 0.14 0.10 -0.02 0.12 0.08 -0.03 16 1 -0.06 -0.04 -0.00 0.03 -0.03 0.06 -0.00 -0.05 0.05 17 6 0.04 0.01 0.02 -0.04 -0.00 -0.03 -0.03 -0.00 -0.02 18 1 -0.16 0.12 0.12 0.16 -0.14 -0.12 0.12 -0.10 -0.09 19 1 -0.01 -0.05 -0.12 0.03 0.02 0.11 0.02 0.02 0.08 20 1 0.01 -0.09 -0.12 -0.01 0.10 0.14 -0.00 0.07 0.10 21 1 -0.02 -0.06 -0.11 0.13 0.16 0.18 0.10 0.12 0.13 22 1 0.07 -0.10 -0.33 0.07 0.14 0.27 0.14 0.15 0.14 23 6 0.03 0.03 0.06 0.06 0.02 0.09 -0.00 -0.04 -0.09 24 6 -0.04 0.01 -0.06 -0.03 -0.01 -0.08 -0.01 -0.03 0.06 25 1 0.14 -0.06 -0.15 0.13 -0.03 -0.24 -0.00 0.03 -0.06 26 1 0.16 -0.01 -0.25 0.14 0.03 -0.12 -0.01 0.04 0.19 27 1 0.04 -0.02 0.26 0.05 0.02 0.21 -0.00 0.05 0.07 28 6 -0.02 -0.02 -0.01 -0.00 -0.03 -0.02 0.03 0.03 0.00 29 6 -0.03 -0.02 0.00 -0.04 -0.02 0.01 0.02 0.02 0.01 30 1 0.06 -0.01 -0.09 0.07 -0.01 -0.09 -0.05 0.00 0.12 31 1 -0.01 0.04 0.14 -0.02 0.04 0.18 0.01 -0.04 -0.10 32 1 0.04 0.02 -0.01 0.05 0.02 -0.02 -0.03 -0.03 -0.01 33 6 0.02 -0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.02 34 1 0.01 -0.00 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.03 35 1 0.02 0.00 -0.00 -0.03 -0.02 0.00 0.04 0.01 -0.02 36 1 0.03 0.01 -0.00 0.03 -0.01 0.00 -0.12 -0.01 -0.01 37 1 -0.02 -0.03 -0.02 -0.04 -0.09 -0.07 0.08 0.04 -0.01 38 1 0.08 -0.09 0.36 0.10 -0.02 0.40 0.00 -0.09 -0.07 39 1 -0.10 0.05 0.03 0.00 0.00 0.02 0.01 -0.02 0.06 40 1 0.10 0.01 0.02 -0.04 0.03 0.02 0.24 -0.10 -0.00 41 1 -0.13 -0.01 0.04 0.09 -0.01 -0.02 -0.25 -0.00 0.06 42 1 -0.12 -0.01 0.04 0.09 -0.00 -0.01 -0.23 0.00 0.04 43 1 -0.11 -0.01 0.02 0.06 -0.00 -0.01 -0.23 -0.02 0.06 44 1 -0.10 -0.00 0.02 0.06 -0.01 -0.01 -0.21 -0.00 0.05 45 1 0.17 -0.07 0.04 -0.09 0.03 -0.01 0.30 -0.13 0.06 46 1 -0.04 -0.04 0.02 -0.02 0.02 -0.01 -0.02 -0.07 0.04 47 1 -0.05 -0.02 0.04 -0.01 0.01 -0.02 -0.04 -0.03 0.07 52 53 54 A A A Frequencies -- 1027.1257 1037.0427 1053.5050 Red. masses -- 2.3455 3.2433 1.2953 Frc consts -- 1.4579 2.0551 0.8470 IR Inten -- 8.0863 11.5340 17.8791 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.00 0.08 -0.03 0.01 -0.04 0.02 -0.02 2 6 -0.05 0.00 0.01 -0.10 0.01 0.01 0.06 -0.00 0.00 3 6 -0.03 0.02 -0.02 -0.05 0.03 -0.03 -0.01 -0.02 0.00 4 6 0.04 -0.01 -0.01 0.06 -0.02 0.00 -0.00 -0.02 -0.03 5 6 0.02 -0.02 -0.00 0.11 0.01 0.01 -0.02 -0.04 -0.03 6 5 -0.03 -0.00 -0.02 -0.11 -0.03 -0.04 0.01 0.00 -0.01 7 6 0.06 -0.08 -0.10 -0.12 0.14 0.19 -0.02 0.04 0.04 8 6 -0.06 0.08 0.04 0.13 -0.10 -0.08 0.01 -0.04 -0.02 9 1 -0.01 -0.06 0.09 -0.06 0.08 -0.03 0.05 0.01 -0.08 10 1 -0.16 0.09 0.27 0.19 -0.19 -0.39 0.07 -0.01 -0.08 11 1 0.07 -0.08 -0.03 -0.04 -0.01 -0.13 -0.04 0.07 0.07 12 6 0.05 0.00 0.00 -0.09 -0.01 0.02 -0.01 -0.00 0.01 13 6 -0.03 -0.00 0.01 0.05 0.02 -0.04 0.00 0.00 -0.01 14 1 -0.01 -0.07 0.03 -0.05 0.03 0.03 -0.01 -0.01 0.01 15 1 0.06 0.03 -0.02 0.00 0.05 0.03 0.02 0.02 -0.00 16 1 -0.04 -0.08 0.06 0.13 0.15 -0.06 0.02 0.02 -0.00 17 6 -0.01 0.02 0.01 0.02 -0.03 -0.03 -0.00 -0.01 -0.01 18 1 -0.00 -0.02 0.02 0.01 -0.01 -0.03 0.02 -0.01 -0.02 19 1 0.02 -0.02 0.01 0.01 -0.03 -0.05 0.00 0.00 0.01 20 1 -0.03 0.04 0.07 0.03 -0.05 -0.07 0.01 0.00 -0.00 21 1 0.15 0.11 0.08 -0.21 -0.11 -0.02 -0.03 -0.01 0.00 22 1 0.07 -0.02 0.01 0.05 0.18 0.05 0.05 0.07 -0.00 23 6 -0.07 0.06 0.18 0.00 0.05 0.14 -0.02 -0.03 0.02 24 6 0.10 -0.04 -0.10 0.03 -0.04 -0.08 0.02 0.04 -0.02 25 1 -0.16 0.09 -0.02 -0.01 0.04 -0.18 -0.04 -0.04 0.19 26 1 -0.18 0.03 0.24 -0.03 0.04 0.11 -0.04 -0.06 -0.16 27 1 -0.02 0.05 -0.55 0.02 0.07 -0.16 -0.01 -0.09 -0.08 28 6 -0.07 -0.01 0.03 -0.00 -0.03 -0.01 -0.04 -0.00 0.04 29 6 -0.00 -0.03 -0.04 -0.04 -0.02 0.00 0.02 0.02 -0.03 30 1 0.03 0.01 -0.18 0.08 -0.01 -0.13 -0.04 -0.00 0.08 31 1 -0.01 0.04 -0.01 -0.02 0.05 0.17 0.02 -0.06 -0.13 32 1 -0.00 0.03 0.03 0.05 0.03 -0.01 -0.02 -0.05 -0.07 33 6 0.06 -0.00 -0.03 0.01 0.01 -0.02 0.03 0.00 -0.01 34 1 -0.03 -0.00 0.05 0.03 -0.01 0.03 0.03 -0.01 0.02 35 1 0.03 0.03 0.04 -0.09 -0.03 0.03 0.03 0.02 0.01 36 1 0.18 0.05 0.00 0.10 -0.01 0.01 0.04 0.02 -0.00 37 1 -0.10 0.03 0.12 -0.07 -0.10 -0.04 -0.07 -0.03 0.04 38 1 -0.12 0.10 -0.16 -0.00 0.27 0.08 -0.03 -0.18 -0.03 39 1 0.07 0.04 0.10 0.17 -0.11 -0.05 0.12 0.39 0.48 40 1 0.12 0.03 0.10 0.08 -0.04 0.01 0.10 0.37 0.40 41 1 -0.05 0.01 -0.00 -0.02 0.04 -0.03 0.02 -0.02 0.02 42 1 -0.07 0.01 -0.00 -0.05 0.03 -0.03 -0.17 -0.02 0.06 43 1 -0.10 -0.00 0.02 -0.13 0.01 0.01 0.08 0.01 -0.04 44 1 -0.10 -0.01 0.03 -0.14 0.00 0.02 0.03 -0.03 0.02 45 1 0.10 -0.04 0.02 0.07 -0.02 0.01 0.03 -0.01 0.02 46 1 0.02 -0.03 0.01 0.10 -0.02 0.00 -0.11 0.01 0.01 47 1 0.02 -0.02 0.02 0.12 -0.02 0.01 -0.08 0.01 0.02 55 56 57 A A A Frequencies -- 1055.0205 1062.5804 1088.0860 Red. masses -- 1.4199 1.9811 1.6024 Frc consts -- 0.9312 1.3179 1.1177 IR Inten -- 8.7123 0.5410 13.2694 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.12 0.09 -0.06 0.01 -0.01 0.01 2 6 -0.02 0.01 0.01 0.20 -0.03 -0.01 -0.02 -0.01 0.01 3 6 -0.00 -0.00 -0.01 -0.09 -0.01 0.03 0.04 0.00 -0.01 4 6 0.00 -0.02 -0.02 0.05 0.01 -0.01 -0.03 0.01 -0.01 5 6 0.02 -0.02 -0.04 0.03 -0.02 0.04 -0.07 0.00 0.02 6 5 -0.04 -0.01 0.03 -0.00 -0.01 -0.01 0.11 0.01 -0.05 7 6 0.01 -0.03 -0.02 -0.01 0.00 0.01 -0.02 -0.00 0.05 8 6 0.01 0.04 0.01 0.01 0.00 -0.00 0.02 -0.01 -0.02 9 1 -0.09 -0.01 0.13 -0.03 0.01 0.03 -0.02 0.00 0.01 10 1 -0.09 -0.02 0.07 -0.00 -0.03 -0.02 0.00 -0.04 -0.03 11 1 0.08 -0.12 -0.14 0.01 -0.03 -0.05 0.02 -0.03 -0.04 12 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 0.02 13 6 0.00 -0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 14 1 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 15 1 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.02 16 1 -0.01 0.00 -0.01 0.02 0.02 -0.01 0.05 0.06 -0.02 17 6 0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.01 18 1 -0.03 0.02 0.03 -0.01 0.00 0.01 -0.02 0.02 0.01 19 1 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.05 20 1 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.05 -0.06 21 1 0.01 0.01 0.00 -0.03 -0.01 0.01 -0.09 -0.04 0.00 22 1 -0.06 -0.07 0.00 -0.02 -0.00 0.01 -0.22 -0.12 0.09 23 6 0.04 0.03 -0.06 -0.01 0.04 0.01 0.01 0.04 -0.01 24 6 -0.04 -0.05 0.03 0.01 -0.05 -0.00 -0.00 -0.05 0.01 25 1 0.06 0.05 -0.28 -0.01 0.06 -0.18 -0.01 0.06 -0.19 26 1 0.05 0.09 0.24 -0.02 0.06 0.22 0.01 0.07 0.23 27 1 0.02 0.12 0.16 0.01 0.09 -0.06 0.01 0.09 -0.03 28 6 0.06 0.01 -0.07 0.01 0.01 -0.03 -0.07 0.08 0.01 29 6 -0.04 -0.03 0.05 -0.02 -0.02 0.02 0.02 -0.04 -0.01 30 1 0.07 0.00 -0.11 0.04 0.01 -0.12 -0.02 0.04 -0.21 31 1 -0.03 0.08 0.20 -0.02 0.06 0.08 -0.01 0.07 -0.10 32 1 0.03 0.07 0.10 0.01 0.05 0.08 -0.04 0.07 0.15 33 6 -0.05 -0.00 0.01 -0.01 -0.01 -0.00 0.03 -0.08 -0.00 34 1 0.01 -0.01 -0.02 -0.07 0.00 -0.00 -0.34 0.01 0.00 35 1 -0.06 -0.03 -0.01 0.01 0.02 0.00 0.28 0.18 0.01 36 1 -0.10 -0.03 -0.00 0.00 0.02 -0.00 0.06 0.17 -0.03 37 1 0.12 0.05 -0.07 0.06 0.08 0.02 0.10 0.38 0.24 38 1 0.06 0.30 0.01 -0.01 0.14 -0.04 0.01 -0.34 0.04 39 1 0.14 0.30 0.37 0.05 -0.18 -0.09 -0.16 0.08 0.00 40 1 0.06 0.30 0.32 0.10 -0.14 -0.09 -0.04 0.06 0.03 41 1 0.09 0.01 -0.03 -0.37 -0.07 0.16 0.07 0.01 -0.03 42 1 -0.05 0.01 0.00 -0.32 -0.09 0.13 0.08 0.01 -0.02 43 1 -0.01 0.01 -0.02 0.21 -0.03 -0.02 -0.05 -0.01 0.03 44 1 -0.05 -0.02 0.02 0.23 -0.00 -0.03 -0.05 -0.01 0.02 45 1 0.00 0.01 0.00 0.13 -0.07 0.04 -0.01 0.00 -0.00 46 1 0.02 0.00 -0.00 -0.34 0.01 0.03 0.03 -0.01 -0.00 47 1 0.05 -0.01 0.00 -0.34 0.04 0.06 0.02 -0.00 -0.00 58 59 60 A A A Frequencies -- 1108.6770 1121.9376 1131.8491 Red. masses -- 1.9196 1.8579 1.5634 Frc consts -- 1.3902 1.3778 1.1801 IR Inten -- 4.5026 1.7708 0.4675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 -0.01 -0.04 0.04 -0.01 -0.05 -0.05 2 6 0.00 -0.05 0.05 -0.01 0.08 -0.07 0.01 0.07 0.08 3 6 0.03 0.04 -0.04 -0.06 -0.06 0.06 -0.01 -0.09 -0.10 4 6 -0.01 0.01 0.00 0.05 0.00 -0.00 0.01 0.08 0.08 5 6 -0.02 -0.00 -0.01 0.04 -0.02 -0.00 -0.01 -0.02 -0.02 6 5 0.01 0.14 -0.03 -0.04 -0.02 0.05 0.00 0.01 -0.01 7 6 -0.05 -0.10 -0.01 -0.05 -0.01 -0.09 0.00 -0.00 0.00 8 6 0.04 0.06 -0.01 0.01 0.02 0.03 -0.00 0.00 -0.00 9 1 -0.18 -0.02 0.24 -0.11 0.05 0.12 0.00 -0.00 0.00 10 1 -0.17 -0.07 0.09 -0.02 -0.04 -0.05 -0.00 0.00 0.01 11 1 0.12 -0.20 -0.27 -0.03 -0.02 -0.09 0.00 -0.00 -0.00 12 6 -0.09 -0.01 0.10 -0.03 -0.04 0.12 0.00 0.00 -0.01 13 6 0.03 0.03 -0.05 -0.01 0.04 -0.08 0.00 -0.00 0.00 14 1 -0.07 -0.04 0.06 -0.11 -0.16 0.12 0.01 0.01 -0.01 15 1 0.11 0.12 0.01 0.25 0.22 -0.02 -0.01 -0.01 0.00 16 1 0.13 0.10 -0.00 0.14 0.04 0.07 -0.01 -0.00 -0.00 17 6 0.07 -0.02 -0.02 0.04 -0.00 -0.04 -0.00 0.00 0.00 18 1 -0.10 0.03 0.10 -0.01 -0.07 0.03 -0.00 0.00 -0.00 19 1 0.06 -0.12 -0.17 0.09 -0.11 -0.09 -0.00 0.00 0.00 20 1 -0.00 -0.11 -0.10 -0.04 -0.02 0.03 0.00 -0.00 -0.00 21 1 -0.13 0.03 0.20 0.03 0.14 0.34 -0.00 -0.01 -0.02 22 1 -0.24 -0.18 0.08 0.33 0.21 -0.14 -0.03 -0.02 0.01 23 6 0.01 -0.03 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 24 6 -0.00 0.02 -0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.00 25 1 0.01 -0.03 0.07 0.03 -0.02 -0.01 0.00 0.00 -0.01 26 1 0.01 -0.02 -0.07 0.04 0.00 -0.05 0.00 0.00 0.00 27 1 0.00 -0.04 0.05 0.00 -0.01 0.09 0.00 0.00 -0.00 28 6 0.00 -0.04 0.03 -0.03 0.02 0.01 -0.00 0.00 0.00 29 6 0.01 0.04 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 30 1 -0.03 -0.01 0.16 -0.02 0.01 -0.02 0.00 0.00 -0.00 31 1 0.02 -0.08 -0.06 0.00 0.01 -0.06 0.00 0.00 -0.00 32 1 -0.00 -0.07 -0.11 -0.02 0.01 0.03 0.00 0.00 -0.00 33 6 0.00 0.03 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 34 1 0.13 -0.00 -0.00 -0.08 0.00 -0.01 -0.01 -0.00 0.00 35 1 -0.06 -0.06 -0.01 0.09 0.05 -0.00 0.01 0.01 0.00 36 1 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.01 0.01 -0.00 37 1 -0.10 -0.19 -0.07 0.00 0.09 0.07 -0.00 0.00 0.01 38 1 0.02 -0.13 0.08 0.02 -0.12 0.01 0.00 -0.01 0.01 39 1 0.15 -0.12 0.04 -0.09 0.07 -0.05 -0.00 0.03 0.03 40 1 0.10 -0.11 -0.00 -0.08 0.05 -0.07 -0.03 -0.17 -0.18 41 1 -0.03 0.03 -0.02 -0.03 -0.06 0.06 0.47 -0.06 0.08 42 1 0.01 0.02 -0.03 -0.07 -0.04 0.06 -0.45 0.18 0.02 43 1 -0.11 -0.07 0.09 0.16 0.11 -0.14 0.11 0.15 -0.28 44 1 -0.10 -0.05 0.08 0.15 0.08 -0.12 -0.15 -0.27 0.18 45 1 0.16 -0.07 0.03 -0.22 0.10 -0.05 0.03 0.09 0.10 46 1 -0.12 -0.04 0.03 0.16 0.06 -0.04 -0.24 0.14 0.01 47 1 -0.12 -0.01 0.06 0.18 0.01 -0.08 0.25 -0.04 0.10 61 62 63 A A A Frequencies -- 1148.1097 1162.7090 1191.6344 Red. masses -- 2.0901 2.2809 1.8426 Frc consts -- 1.6232 1.8168 1.5416 IR Inten -- 18.7193 40.7346 5.2145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.06 -0.00 0.00 -0.01 -0.00 0.01 -0.01 2 6 -0.02 0.10 -0.10 0.01 -0.01 0.02 0.00 -0.01 0.01 3 6 -0.05 -0.08 0.09 0.03 0.00 -0.02 0.00 0.01 -0.01 4 6 0.09 0.01 -0.03 -0.03 0.01 0.00 -0.01 -0.00 0.01 5 6 -0.06 -0.04 0.03 -0.06 -0.01 0.02 0.01 -0.00 -0.00 6 5 0.06 0.11 -0.08 0.17 -0.06 -0.00 0.01 -0.05 0.03 7 6 0.04 -0.04 0.06 0.04 0.06 -0.04 0.04 0.02 -0.03 8 6 -0.00 0.00 -0.03 -0.04 -0.04 0.01 -0.04 -0.01 -0.00 9 1 0.04 -0.06 -0.02 0.09 0.01 -0.14 0.08 -0.03 -0.09 10 1 -0.05 0.02 0.10 0.09 0.06 -0.02 0.02 0.06 0.04 11 1 0.06 -0.03 0.00 -0.08 0.12 0.18 -0.00 0.04 0.09 12 6 -0.03 0.04 -0.03 -0.06 0.02 0.10 -0.02 0.11 0.05 13 6 0.02 -0.02 0.02 0.01 -0.00 -0.07 0.02 -0.06 -0.04 14 1 0.02 0.09 -0.04 -0.16 -0.10 0.11 -0.20 -0.03 0.10 15 1 -0.12 -0.09 0.03 0.09 0.14 0.06 -0.12 0.00 0.15 16 1 -0.01 0.04 -0.06 0.19 0.14 0.00 0.18 0.20 -0.07 17 6 0.01 -0.01 0.02 0.04 -0.04 -0.01 0.00 -0.08 0.01 18 1 -0.04 0.07 0.01 0.01 0.01 -0.02 0.08 0.05 -0.13 19 1 -0.05 0.03 -0.02 -0.01 -0.01 -0.05 -0.11 0.14 0.10 20 1 0.05 -0.06 -0.10 0.07 -0.09 -0.13 0.19 -0.07 -0.19 21 1 -0.11 -0.08 -0.14 -0.13 0.05 0.21 -0.03 0.16 0.14 22 1 -0.36 -0.26 0.16 -0.03 -0.01 -0.08 -0.01 -0.06 -0.12 23 6 -0.03 0.02 0.01 -0.11 -0.00 0.04 0.03 0.05 -0.05 24 6 0.02 -0.02 -0.00 0.06 0.02 -0.00 -0.04 -0.04 0.01 25 1 -0.03 0.02 -0.01 -0.09 0.03 0.16 0.05 0.01 -0.19 26 1 -0.04 0.01 0.09 -0.10 -0.04 0.00 0.06 0.06 0.12 27 1 0.00 0.02 -0.08 -0.02 -0.03 -0.26 0.01 0.09 0.14 28 6 0.02 -0.05 0.01 0.09 -0.01 -0.10 -0.02 -0.04 0.13 29 6 -0.00 0.02 -0.00 -0.02 -0.04 0.05 -0.03 0.05 -0.06 30 1 0.00 -0.01 0.10 0.02 0.00 -0.08 0.06 -0.03 0.11 31 1 0.01 -0.06 0.01 -0.02 0.07 0.13 0.02 -0.10 0.05 32 1 0.01 -0.05 -0.09 -0.01 0.07 0.17 0.09 -0.09 -0.32 33 6 -0.01 0.03 -0.00 -0.05 0.05 0.03 0.01 -0.01 -0.06 34 1 0.13 -0.00 0.01 0.18 0.01 -0.04 -0.06 -0.04 0.11 35 1 -0.11 -0.07 -0.00 -0.16 -0.11 -0.04 -0.08 0.03 0.09 36 1 -0.01 -0.07 0.01 -0.17 -0.12 0.01 0.25 0.04 0.01 37 1 -0.05 -0.17 -0.08 0.21 0.01 -0.18 -0.16 -0.08 0.20 38 1 -0.02 0.02 0.04 -0.12 0.20 -0.08 0.02 0.28 -0.16 39 1 -0.14 0.06 0.04 -0.27 0.14 -0.04 -0.07 0.04 -0.03 40 1 0.03 0.06 -0.03 -0.08 0.04 -0.01 -0.04 0.02 -0.00 41 1 -0.15 -0.09 0.11 0.06 0.01 -0.02 0.03 0.01 -0.02 42 1 -0.14 -0.09 0.12 0.04 0.02 -0.02 0.02 0.01 -0.02 43 1 0.14 0.12 -0.14 -0.03 -0.02 0.02 -0.01 -0.01 0.01 44 1 0.14 0.12 -0.15 -0.04 -0.03 0.03 -0.01 -0.01 0.01 45 1 -0.27 0.11 -0.06 0.02 -0.00 0.01 0.02 -0.01 0.00 46 1 0.23 0.06 -0.05 -0.03 0.00 0.01 -0.02 -0.01 0.00 47 1 0.21 0.01 -0.11 -0.01 -0.00 0.01 -0.02 -0.00 0.01 64 65 66 A A A Frequencies -- 1197.9908 1202.9586 1220.1599 Red. masses -- 2.0190 1.9451 2.0337 Frc consts -- 1.7072 1.6584 1.7839 IR Inten -- 22.0559 13.5073 11.0585 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 -0.01 0.01 -0.01 -0.00 0.01 -0.01 3 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 4 6 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.01 0.00 -0.01 5 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.00 0.00 -0.01 6 5 0.07 0.03 -0.03 -0.11 0.03 -0.00 -0.03 0.05 -0.01 7 6 -0.16 0.01 -0.03 0.01 -0.03 0.01 -0.02 -0.02 0.00 8 6 0.09 -0.00 0.04 -0.01 0.02 -0.02 0.01 0.01 -0.00 9 1 -0.21 0.15 0.20 0.03 -0.05 -0.01 -0.02 -0.00 0.03 10 1 0.03 -0.19 -0.25 -0.06 0.03 0.09 -0.03 -0.02 0.01 11 1 -0.09 -0.05 -0.21 0.06 -0.04 -0.03 0.01 -0.02 -0.04 12 6 0.17 0.03 0.04 0.01 0.15 0.01 0.01 0.02 -0.00 13 6 -0.03 -0.04 -0.00 0.03 -0.09 -0.01 0.00 -0.01 0.00 14 1 -0.10 -0.09 0.09 -0.18 0.04 0.07 -0.02 0.01 0.01 15 1 -0.05 -0.01 0.07 -0.23 -0.08 0.18 -0.03 -0.02 0.02 16 1 0.04 -0.00 0.04 0.15 0.20 -0.11 0.01 0.02 -0.01 17 6 -0.10 -0.02 -0.04 -0.02 -0.09 0.02 -0.01 -0.01 0.00 18 1 0.23 -0.16 -0.22 0.10 0.08 -0.16 0.02 0.00 -0.03 19 1 -0.00 0.12 0.28 -0.16 0.19 0.15 -0.02 0.03 0.03 20 1 0.05 0.20 0.19 0.23 -0.05 -0.20 0.03 0.01 -0.01 21 1 0.37 0.17 0.06 0.03 0.19 0.04 0.02 0.03 -0.01 22 1 -0.31 -0.10 -0.03 0.06 -0.06 -0.13 -0.00 -0.01 -0.01 23 6 -0.03 0.02 -0.00 0.02 -0.05 0.04 -0.03 -0.12 -0.00 24 6 0.01 -0.01 0.00 0.01 0.04 -0.01 0.03 0.04 -0.00 25 1 -0.02 0.02 -0.00 0.01 -0.03 0.12 -0.02 -0.03 0.18 26 1 -0.02 0.00 0.05 -0.01 -0.04 -0.13 -0.06 -0.06 -0.12 27 1 0.00 0.02 -0.05 -0.01 -0.08 -0.01 -0.02 -0.12 -0.08 28 6 0.01 -0.03 -0.01 -0.03 0.05 -0.10 0.16 0.11 0.09 29 6 0.00 0.01 0.00 0.04 -0.04 0.04 -0.10 -0.05 -0.04 30 1 -0.01 -0.00 0.05 -0.09 0.03 -0.08 0.22 -0.05 -0.25 31 1 0.00 -0.02 -0.01 -0.01 0.08 -0.12 -0.04 0.11 0.35 32 1 -0.01 -0.02 -0.02 -0.10 0.06 0.27 0.21 0.11 -0.12 33 6 -0.00 0.02 0.00 0.01 -0.02 0.05 -0.06 -0.01 -0.09 34 1 0.07 0.00 -0.01 -0.03 0.04 -0.11 -0.20 -0.05 0.17 35 1 -0.04 -0.03 -0.01 0.18 0.02 -0.08 -0.29 0.02 0.18 36 1 -0.02 -0.04 0.01 -0.20 0.02 -0.02 0.25 0.06 0.01 37 1 0.00 -0.05 -0.03 0.02 0.05 -0.14 0.29 0.22 0.13 38 1 -0.03 0.01 0.00 0.03 -0.21 0.12 -0.02 -0.25 0.10 39 1 -0.10 0.05 -0.00 0.20 -0.11 0.04 0.11 -0.07 0.03 40 1 -0.05 0.04 -0.02 0.08 -0.04 0.02 0.05 -0.03 0.00 41 1 -0.01 -0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.01 0.01 42 1 -0.01 -0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.02 43 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.00 0.01 -0.00 44 1 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 45 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 46 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 0.00 -0.00 47 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 67 68 69 A A A Frequencies -- 1276.9247 1292.6880 1303.2199 Red. masses -- 1.3105 1.4267 1.5877 Frc consts -- 1.2590 1.4047 1.5888 IR Inten -- 0.1424 9.3771 64.4060 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.07 -0.00 -0.02 0.02 -0.00 -0.03 0.04 2 6 -0.02 -0.09 -0.08 0.00 0.03 -0.03 0.02 0.03 -0.04 3 6 -0.00 0.01 0.01 0.06 -0.02 0.00 0.09 -0.02 0.00 4 6 0.01 0.03 0.03 -0.02 0.03 -0.02 -0.07 0.03 -0.01 5 6 0.00 -0.01 -0.00 -0.04 0.02 -0.01 -0.06 0.05 -0.02 6 5 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.07 -0.06 0.03 7 6 0.00 0.00 -0.00 0.04 0.05 -0.02 -0.06 -0.03 -0.01 8 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.02 0.00 0.01 9 1 0.00 0.00 -0.00 0.03 0.01 -0.05 -0.04 0.02 0.04 10 1 0.00 0.00 -0.00 0.06 0.03 -0.04 -0.02 -0.04 -0.02 11 1 -0.00 0.00 0.00 -0.00 0.01 0.06 -0.03 -0.00 -0.05 12 6 0.00 -0.00 0.00 0.03 -0.03 0.06 -0.03 0.01 -0.05 13 6 -0.00 0.00 -0.00 -0.02 0.02 -0.03 0.02 -0.01 0.02 14 1 0.00 -0.00 0.00 -0.03 -0.09 0.04 0.02 0.08 -0.04 15 1 0.00 0.00 -0.00 0.09 0.08 -0.02 -0.07 -0.06 0.01 16 1 0.00 -0.00 0.00 0.04 -0.02 0.07 -0.03 0.02 -0.06 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.02 -0.01 0.02 18 1 0.00 -0.00 0.00 0.03 -0.07 -0.01 -0.04 0.06 0.02 19 1 0.00 -0.00 -0.00 0.06 -0.04 0.03 -0.06 0.04 -0.03 20 1 -0.00 0.00 0.00 -0.02 0.04 0.06 0.01 -0.04 -0.04 21 1 -0.00 -0.00 0.00 -0.08 -0.16 -0.04 0.09 0.18 0.09 22 1 -0.02 -0.01 0.00 -0.33 -0.24 -0.09 0.32 0.29 0.13 23 6 0.00 -0.00 0.00 0.03 -0.07 0.03 -0.02 0.04 -0.01 24 6 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.01 -0.01 0.00 25 1 0.00 -0.00 0.00 0.04 -0.04 0.02 -0.02 0.02 -0.03 26 1 0.00 -0.00 -0.00 0.02 -0.00 -0.09 -0.01 0.01 0.05 27 1 -0.00 0.00 -0.00 -0.00 -0.04 0.11 0.00 0.03 -0.04 28 6 0.00 0.00 0.00 -0.01 0.07 0.01 -0.00 -0.05 -0.01 29 6 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.02 -0.00 30 1 0.00 -0.00 -0.00 -0.00 0.01 -0.07 -0.00 -0.00 0.06 31 1 -0.00 0.00 0.00 -0.01 0.06 -0.02 0.01 -0.05 0.01 32 1 0.00 0.00 0.00 0.00 0.03 0.06 -0.01 -0.03 -0.05 33 6 -0.00 -0.00 0.00 0.01 -0.04 0.01 -0.01 0.03 -0.00 34 1 -0.01 0.00 -0.00 -0.11 -0.00 -0.01 0.07 0.01 0.00 35 1 0.00 0.00 -0.00 0.11 0.07 0.01 -0.05 -0.04 -0.02 36 1 0.00 0.00 0.00 -0.01 0.08 -0.01 0.01 -0.05 0.01 37 1 -0.01 -0.01 -0.00 -0.20 -0.11 -0.06 0.12 0.13 0.11 38 1 0.00 0.01 -0.00 -0.00 0.38 -0.25 -0.01 -0.06 0.03 39 1 -0.03 0.01 -0.02 0.34 -0.25 0.12 0.32 -0.23 0.10 40 1 -0.03 -0.04 -0.06 0.20 -0.11 0.06 0.33 -0.22 0.12 41 1 0.44 0.09 -0.20 -0.17 -0.05 0.07 -0.21 -0.07 0.09 42 1 -0.43 -0.11 0.17 -0.16 -0.03 0.08 -0.25 -0.05 0.12 43 1 0.35 -0.09 0.10 -0.09 0.01 0.02 -0.14 0.00 0.05 44 1 -0.33 0.17 -0.02 -0.10 -0.00 0.01 -0.20 -0.01 0.03 45 1 -0.02 -0.13 -0.13 -0.09 0.03 -0.02 -0.13 0.04 -0.03 46 1 0.24 -0.18 0.02 0.06 0.03 -0.01 0.09 0.04 -0.01 47 1 -0.27 0.07 -0.12 0.05 0.00 -0.04 0.05 0.01 -0.07 70 71 72 A A A Frequencies -- 1313.6516 1338.5597 1340.6844 Red. masses -- 1.4414 1.0889 1.2193 Frc consts -- 1.4655 1.1496 1.2912 IR Inten -- 17.0182 0.1130 3.9959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.01 0.04 0.03 0.00 -0.00 -0.01 2 6 0.00 -0.00 0.01 -0.01 0.02 0.03 -0.01 -0.00 0.00 3 6 -0.01 0.00 -0.00 -0.02 -0.04 -0.03 -0.00 -0.00 0.01 4 6 0.01 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 5 6 -0.00 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 6 5 0.06 0.04 -0.03 0.00 -0.00 0.00 -0.02 -0.02 0.02 7 6 -0.04 -0.03 -0.04 0.00 0.00 -0.01 0.02 0.02 -0.02 8 6 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 9 1 -0.07 0.07 0.06 -0.00 0.01 -0.00 -0.00 0.04 -0.02 10 1 0.02 -0.06 -0.07 0.01 -0.00 -0.01 0.02 -0.00 -0.01 11 1 -0.07 0.03 -0.01 -0.01 0.01 0.00 -0.04 0.03 0.02 12 6 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 13 6 0.03 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.05 0.09 -0.05 0.00 -0.00 -0.00 -0.00 -0.02 0.00 15 1 -0.08 -0.09 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 16 1 -0.05 0.02 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.01 17 6 0.03 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.07 0.10 0.05 -0.00 0.00 0.00 -0.01 0.01 0.01 19 1 -0.07 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.01 -0.07 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.15 0.29 0.20 -0.00 0.01 0.02 -0.02 0.02 0.07 22 1 0.07 0.27 0.40 -0.02 0.01 0.03 -0.11 -0.02 0.06 23 6 0.00 -0.08 0.02 -0.00 -0.00 -0.00 -0.03 -0.03 -0.08 24 6 -0.01 0.02 0.00 0.00 0.00 -0.00 0.07 0.00 0.00 25 1 0.03 -0.02 0.02 -0.01 0.00 0.01 -0.09 0.05 0.12 26 1 0.00 -0.02 -0.08 -0.01 -0.00 0.01 -0.12 -0.03 0.10 27 1 -0.01 -0.05 0.02 0.00 -0.00 -0.01 0.02 -0.02 -0.17 28 6 -0.00 0.08 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.04 29 6 0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 30 1 0.01 0.00 -0.08 0.00 -0.00 0.01 -0.01 -0.01 0.11 31 1 -0.01 0.06 -0.01 0.00 -0.00 0.01 0.00 -0.02 0.07 32 1 0.01 0.03 0.05 0.00 -0.00 -0.01 0.00 -0.01 -0.06 33 6 0.01 -0.04 0.01 0.00 -0.00 0.00 0.01 -0.02 0.02 34 1 -0.10 -0.01 -0.01 -0.01 0.00 -0.00 -0.05 0.01 -0.05 35 1 0.12 0.08 0.03 0.00 -0.00 -0.00 0.10 0.02 -0.03 36 1 -0.01 0.10 -0.02 -0.00 -0.00 0.00 -0.03 0.04 -0.00 37 1 -0.26 -0.20 -0.10 -0.02 0.01 0.03 -0.29 0.09 0.36 38 1 -0.01 0.46 -0.15 0.00 0.01 0.04 0.09 0.25 0.70 39 1 -0.17 0.11 -0.04 0.04 -0.05 0.01 0.12 -0.09 0.05 40 1 -0.07 0.04 -0.02 0.01 0.03 0.02 -0.02 0.03 -0.02 41 1 0.02 0.01 -0.01 -0.28 -0.11 0.18 0.06 0.01 -0.04 42 1 0.04 0.00 -0.02 0.36 0.15 -0.19 -0.01 -0.00 0.01 43 1 0.00 -0.00 -0.00 0.55 0.12 -0.23 -0.01 -0.00 0.01 44 1 0.02 0.00 -0.00 -0.46 -0.12 0.19 0.10 0.02 -0.04 45 1 0.01 -0.00 0.00 0.02 -0.04 -0.03 0.02 -0.00 0.01 46 1 -0.01 -0.00 0.00 0.11 -0.07 0.01 -0.01 -0.00 -0.00 47 1 -0.00 -0.00 0.01 -0.13 0.04 -0.03 0.01 -0.00 0.01 73 74 75 A A A Frequencies -- 1342.3603 1349.9236 1363.5973 Red. masses -- 1.3624 1.4321 1.3179 Frc consts -- 1.4464 1.5375 1.4438 IR Inten -- 14.2684 17.2924 2.2980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 0.03 -0.03 -0.00 0.00 -0.00 2 6 -0.05 -0.02 0.02 -0.09 -0.02 0.04 -0.01 0.00 0.00 3 6 -0.02 -0.01 0.03 -0.04 -0.03 0.05 -0.02 -0.01 0.01 4 6 0.03 0.05 -0.05 -0.00 0.03 -0.02 -0.02 -0.06 0.06 5 6 -0.04 -0.01 0.02 -0.06 0.03 -0.02 0.03 0.07 -0.08 6 5 -0.03 -0.03 0.02 0.09 -0.01 -0.00 -0.04 0.00 0.01 7 6 0.04 0.04 -0.07 -0.04 -0.03 0.04 0.03 0.01 -0.05 8 6 0.01 -0.04 0.04 -0.00 0.02 -0.02 0.01 -0.02 0.02 9 1 -0.03 0.11 -0.03 0.02 -0.07 0.02 -0.02 0.07 -0.01 10 1 0.11 -0.02 -0.11 -0.06 -0.00 0.05 0.05 -0.02 -0.06 11 1 -0.10 0.06 0.05 0.06 -0.04 -0.04 -0.07 0.04 0.02 12 6 0.00 -0.01 -0.03 -0.01 0.01 0.03 0.03 0.01 -0.01 13 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 14 1 0.01 -0.02 0.00 -0.01 0.03 -0.01 -0.01 -0.04 0.02 15 1 0.02 -0.00 -0.03 -0.02 -0.00 0.03 0.02 0.02 -0.01 16 1 -0.01 -0.00 0.00 0.01 0.02 -0.01 -0.00 -0.02 0.03 17 6 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 1 -0.04 0.06 0.02 0.03 -0.05 -0.02 -0.02 0.04 -0.00 19 1 -0.04 0.03 -0.01 0.03 -0.03 -0.01 -0.01 0.02 0.03 20 1 0.02 -0.03 -0.03 -0.02 0.02 0.03 0.03 0.01 -0.00 21 1 -0.07 0.12 0.26 0.10 -0.08 -0.23 -0.19 -0.05 0.11 22 1 -0.31 0.05 0.39 0.26 0.04 -0.22 -0.24 0.00 0.27 23 6 0.02 0.03 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.01 24 6 -0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 25 1 0.00 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.01 26 1 0.02 0.02 0.01 0.01 -0.00 -0.02 0.02 -0.00 -0.01 27 1 0.01 0.01 0.08 -0.00 -0.01 0.00 -0.00 0.01 -0.03 28 6 -0.01 -0.03 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 29 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 31 1 0.00 -0.02 -0.02 0.00 -0.00 0.02 -0.00 0.00 -0.02 32 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 34 1 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.03 -0.01 0.00 35 1 -0.07 -0.05 -0.01 0.03 0.02 -0.00 -0.01 0.01 0.01 36 1 0.01 -0.06 0.01 -0.00 0.01 -0.00 0.01 0.01 -0.00 37 1 0.20 0.09 -0.04 -0.08 -0.01 0.05 0.06 -0.00 -0.06 38 1 -0.02 -0.22 -0.17 -0.02 0.18 -0.10 0.02 -0.08 0.10 39 1 0.35 -0.27 0.16 0.12 -0.09 0.05 -0.27 0.27 -0.19 40 1 -0.07 0.10 -0.08 0.35 -0.19 0.09 0.55 -0.38 0.29 41 1 0.18 0.03 -0.10 0.27 0.02 -0.09 0.03 -0.02 0.06 42 1 0.10 0.03 -0.02 0.20 0.02 -0.04 0.02 -0.06 0.01 43 1 0.15 0.01 -0.04 0.35 0.05 -0.11 0.08 0.02 -0.04 44 1 0.27 0.04 -0.09 0.42 0.07 -0.15 0.07 0.02 -0.03 45 1 0.10 -0.03 0.02 0.16 -0.06 0.03 0.03 -0.01 0.01 46 1 -0.03 -0.04 0.00 -0.02 -0.07 0.00 0.01 -0.01 -0.00 47 1 0.01 -0.01 0.05 0.01 -0.00 0.08 0.01 0.00 0.01 76 77 78 A A A Frequencies -- 1367.1578 1377.8595 1387.0276 Red. masses -- 1.3867 1.4061 1.3024 Frc consts -- 1.5271 1.5728 1.4763 IR Inten -- 4.5261 4.1405 11.0178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.02 0.02 5 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.02 -0.02 6 5 0.03 0.00 -0.01 -0.01 0.03 -0.02 -0.03 0.01 -0.00 7 6 -0.04 0.02 0.07 -0.00 -0.01 -0.00 0.03 0.07 0.02 8 6 -0.00 0.02 -0.02 -0.00 0.00 0.01 -0.01 -0.01 -0.02 9 1 0.01 -0.04 0.01 0.01 -0.00 -0.00 -0.02 0.02 -0.02 10 1 -0.05 0.02 0.07 0.01 -0.01 -0.03 0.03 0.06 0.06 11 1 0.06 -0.04 -0.04 0.01 -0.02 -0.02 0.01 0.03 0.05 12 6 0.08 -0.04 -0.11 0.01 0.01 -0.00 -0.08 -0.09 -0.01 13 6 -0.02 0.04 0.01 -0.00 0.00 -0.00 0.03 -0.02 0.03 14 1 0.04 -0.11 0.04 -0.01 -0.01 0.01 0.06 0.08 -0.05 15 1 0.02 -0.02 -0.10 0.00 0.00 -0.00 -0.03 -0.08 -0.02 16 1 -0.10 -0.13 0.06 -0.01 -0.01 0.01 0.01 0.08 -0.08 17 6 0.01 -0.03 0.04 -0.00 -0.00 0.00 0.01 0.03 0.00 18 1 -0.06 0.12 0.03 0.00 0.01 -0.01 -0.01 -0.07 0.06 19 1 -0.11 0.11 0.04 -0.00 0.00 0.01 0.02 -0.04 -0.06 20 1 0.05 -0.05 -0.04 0.02 0.01 -0.01 -0.08 -0.06 -0.04 21 1 -0.40 0.14 0.66 -0.09 -0.05 -0.01 0.62 0.44 0.13 22 1 0.06 -0.18 -0.43 -0.02 0.02 0.09 -0.24 -0.28 -0.31 23 6 -0.00 -0.01 0.00 0.03 -0.04 0.08 0.01 -0.01 0.01 24 6 -0.00 -0.00 -0.00 -0.03 0.02 -0.02 -0.00 0.01 -0.00 25 1 -0.01 0.00 0.01 0.07 -0.08 0.06 0.01 -0.01 0.01 26 1 0.00 0.00 -0.00 0.05 0.04 -0.02 -0.00 0.00 -0.00 27 1 0.00 0.01 0.01 -0.00 -0.06 0.14 -0.00 -0.02 0.02 28 6 0.00 0.00 0.00 0.06 -0.05 -0.11 -0.01 -0.02 -0.01 29 6 -0.00 -0.00 -0.00 -0.03 0.04 -0.01 0.00 0.01 0.00 30 1 -0.00 -0.00 -0.00 0.04 -0.03 0.16 -0.01 0.00 0.01 31 1 -0.00 0.01 0.01 0.01 -0.07 0.16 0.00 -0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.01 -0.01 33 6 -0.00 -0.00 0.00 0.01 0.01 0.03 -0.00 0.01 -0.00 34 1 -0.00 -0.00 -0.00 -0.04 0.04 -0.07 0.02 0.00 -0.00 35 1 0.01 0.01 0.00 0.00 -0.08 -0.06 -0.02 -0.02 -0.01 36 1 -0.00 0.01 -0.00 -0.13 -0.05 -0.00 0.01 -0.02 0.00 37 1 -0.03 -0.02 -0.00 -0.21 0.34 0.67 0.10 0.12 0.07 38 1 -0.01 0.05 -0.02 -0.04 -0.03 -0.40 0.01 -0.01 -0.02 39 1 -0.01 -0.00 0.00 -0.10 0.08 -0.04 -0.05 0.05 -0.04 40 1 0.03 -0.02 0.00 -0.01 -0.01 0.01 0.11 -0.08 0.06 41 1 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 42 1 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.01 43 1 0.04 0.01 -0.01 -0.03 -0.00 0.01 0.02 0.01 -0.01 44 1 0.04 0.01 -0.01 -0.03 -0.00 0.01 0.02 0.01 -0.01 45 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 46 1 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1403.1646 1426.6705 1428.3408 Red. masses -- 1.3233 1.2462 1.6256 Frc consts -- 1.5351 1.4945 1.9540 IR Inten -- 0.5923 2.5388 0.7510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 -0.02 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.01 0.04 3 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.17 0.02 -0.05 4 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.02 0.03 5 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.04 -0.01 0.00 6 5 0.01 0.03 -0.02 0.00 -0.01 0.00 -0.02 0.01 -0.00 7 6 -0.01 -0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.01 0.00 0.03 -0.02 -0.04 0.01 -0.00 -0.01 9 1 0.01 -0.02 0.01 -0.20 0.06 0.13 -0.03 0.01 0.02 10 1 -0.01 -0.02 -0.01 -0.06 0.03 0.21 -0.02 0.01 0.04 11 1 0.01 -0.01 -0.00 -0.06 0.15 0.12 -0.01 0.03 0.02 12 6 0.01 0.01 0.00 0.03 0.01 -0.02 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.08 -0.06 0.04 -0.00 -0.00 -0.00 14 1 -0.00 -0.01 0.01 0.23 0.19 -0.32 0.00 0.00 -0.00 15 1 0.00 0.01 -0.00 0.41 0.15 -0.07 0.00 0.00 0.00 16 1 -0.00 -0.01 0.01 0.20 0.36 -0.04 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 -0.04 0.03 0.05 -0.00 -0.00 -0.00 18 1 0.01 0.00 -0.02 0.22 -0.09 -0.12 -0.00 0.00 0.00 19 1 0.01 -0.02 0.00 0.06 -0.21 -0.13 0.00 -0.00 0.01 20 1 0.02 0.01 -0.01 0.12 -0.05 -0.25 0.01 0.00 -0.00 21 1 -0.08 -0.07 -0.03 -0.08 -0.02 0.05 -0.02 -0.02 -0.01 22 1 0.02 0.02 0.04 0.01 0.01 -0.00 0.01 0.01 0.02 23 6 0.03 -0.09 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 24 6 0.00 0.02 -0.04 0.00 -0.00 -0.02 -0.00 0.00 0.00 25 1 -0.02 -0.09 0.20 -0.02 -0.03 0.07 0.01 -0.00 -0.00 26 1 -0.05 0.07 0.12 -0.00 0.04 0.07 0.00 -0.00 -0.01 27 1 0.04 -0.08 0.18 0.02 0.01 0.06 -0.00 -0.01 -0.01 28 6 -0.10 -0.04 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 29 6 0.02 0.01 0.01 -0.01 0.00 0.02 -0.00 0.00 0.00 30 1 -0.06 0.05 -0.06 0.04 0.01 -0.07 0.00 0.01 -0.02 31 1 0.01 -0.04 -0.10 -0.02 -0.01 -0.06 -0.00 -0.00 -0.02 32 1 -0.05 -0.09 -0.04 0.05 -0.02 -0.06 0.01 -0.01 -0.02 33 6 -0.04 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.25 -0.04 -0.01 0.04 -0.01 -0.02 -0.00 0.00 -0.00 35 1 0.07 0.07 -0.07 0.04 0.02 -0.02 -0.01 -0.01 -0.00 36 1 0.25 0.01 0.06 0.03 0.02 0.01 0.00 -0.00 -0.00 37 1 0.53 0.41 0.01 -0.06 -0.04 0.00 0.01 0.02 0.01 38 1 0.05 0.45 0.09 -0.01 -0.04 -0.02 0.00 -0.01 0.01 39 1 -0.04 0.01 -0.02 0.01 -0.00 0.00 -0.13 0.10 -0.06 40 1 -0.04 0.02 -0.02 0.01 -0.00 0.00 -0.21 0.08 -0.03 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.49 -0.07 0.08 42 1 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.46 0.02 0.16 43 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.39 0.06 -0.13 44 1 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.39 0.05 -0.14 45 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.01 -0.00 46 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.10 0.02 47 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.10 82 83 84 A A A Frequencies -- 1429.8386 1435.9128 1438.8343 Red. masses -- 1.2807 1.2133 1.2050 Frc consts -- 1.5426 1.4740 1.4699 IR Inten -- 1.8406 0.5515 5.7297 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 0.01 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.01 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 5 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.02 0.01 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.01 0.01 0.01 0.05 -0.04 -0.07 0.04 -0.03 -0.05 9 1 0.04 -0.02 -0.01 -0.34 0.13 0.20 -0.25 0.11 0.13 10 1 0.02 -0.01 -0.06 -0.12 0.06 0.41 -0.08 0.06 0.31 11 1 0.03 -0.05 -0.03 -0.14 0.30 0.22 -0.11 0.22 0.15 12 6 0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.01 13 6 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.02 0.02 -0.01 14 1 0.05 0.05 -0.07 -0.01 -0.04 0.02 -0.06 -0.07 0.09 15 1 0.10 0.04 -0.02 -0.05 0.00 0.03 -0.14 -0.04 0.04 16 1 0.04 0.09 -0.01 0.01 -0.05 0.04 -0.04 -0.12 0.03 17 6 -0.01 0.01 0.02 0.02 -0.02 -0.03 0.01 -0.01 -0.02 18 1 0.07 -0.03 -0.04 -0.11 0.06 0.04 -0.09 0.04 0.04 19 1 0.02 -0.07 -0.04 -0.04 0.12 0.08 -0.01 0.08 0.06 20 1 0.04 -0.02 -0.08 -0.05 0.04 0.15 -0.03 0.04 0.10 21 1 -0.03 -0.01 0.01 -0.03 -0.04 -0.03 0.02 -0.01 -0.04 22 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 23 6 0.01 -0.02 -0.00 0.01 -0.02 0.01 -0.01 0.02 -0.01 24 6 -0.00 0.00 0.01 -0.01 0.01 0.07 0.01 -0.01 -0.09 25 1 0.05 -0.00 -0.05 0.13 0.09 -0.29 -0.15 -0.12 0.36 26 1 0.01 -0.01 -0.03 0.08 -0.14 -0.29 -0.10 0.17 0.36 27 1 -0.02 -0.03 -0.05 -0.10 -0.02 -0.30 0.13 0.01 0.41 28 6 -0.05 -0.01 0.03 -0.02 -0.02 -0.01 0.01 0.01 0.01 29 6 0.04 -0.01 -0.10 0.00 0.01 0.01 0.00 -0.01 -0.02 30 1 -0.20 -0.09 0.34 -0.02 0.02 -0.02 -0.03 -0.03 0.08 31 1 0.09 0.08 0.38 0.00 -0.03 -0.01 0.02 0.04 0.10 32 1 -0.24 0.13 0.32 -0.02 -0.04 -0.03 -0.04 0.06 0.09 33 6 0.08 0.02 -0.03 0.01 0.01 -0.01 0.02 -0.00 -0.00 34 1 -0.30 0.05 0.12 -0.03 0.01 0.04 -0.09 0.02 -0.00 35 1 -0.29 -0.15 0.15 -0.04 -0.02 0.01 -0.08 -0.04 0.05 36 1 -0.27 -0.11 -0.10 -0.02 -0.04 -0.01 -0.09 0.01 -0.03 37 1 0.18 0.09 -0.06 0.10 0.12 0.06 -0.06 -0.09 -0.07 38 1 0.02 0.15 0.05 0.02 0.12 -0.01 -0.01 -0.07 -0.02 39 1 -0.02 0.01 -0.01 0.03 -0.02 0.01 -0.01 0.01 -0.01 40 1 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.02 -0.02 0.01 41 1 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.01 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.03 0.00 -0.01 0.01 -0.00 -0.00 43 1 0.01 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 0.00 45 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 47 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 85 86 87 A A A Frequencies -- 1442.0940 1448.7289 1449.9906 Red. masses -- 1.2385 1.2306 1.2226 Frc consts -- 1.5175 1.5217 1.5145 IR Inten -- 0.1501 7.3013 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 5 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 9 1 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.08 -0.06 -0.03 10 1 -0.00 0.00 0.01 0.01 0.01 -0.02 0.03 -0.01 -0.11 11 1 -0.00 0.01 0.01 0.02 -0.02 0.00 0.06 -0.08 -0.03 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 -0.04 -0.04 0.02 14 1 -0.00 -0.00 0.00 0.08 0.11 -0.14 0.11 0.15 -0.19 15 1 -0.01 -0.00 0.00 0.18 0.07 -0.01 0.26 0.10 -0.02 16 1 -0.00 -0.00 0.00 0.08 0.16 -0.03 0.11 0.22 -0.04 17 6 0.00 -0.00 -0.00 0.03 -0.04 -0.04 0.05 -0.05 -0.06 18 1 -0.00 0.00 0.00 -0.21 0.13 0.09 -0.30 0.18 0.12 19 1 -0.00 0.00 0.00 -0.07 0.21 0.12 -0.10 0.29 0.17 20 1 -0.00 0.00 0.00 -0.08 0.07 0.26 -0.11 0.10 0.36 21 1 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.03 23 6 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.02 25 1 -0.00 -0.00 0.00 -0.03 0.03 -0.02 -0.02 -0.02 0.07 26 1 0.00 0.00 0.00 0.02 -0.01 -0.03 -0.05 0.02 0.07 27 1 0.00 0.00 0.00 0.00 0.05 0.00 0.02 -0.03 0.08 28 6 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.01 -0.01 -0.08 -0.01 0.01 0.05 30 1 -0.00 -0.00 0.01 -0.08 -0.10 0.29 0.05 0.06 -0.19 31 1 0.00 0.00 0.01 0.06 0.06 0.30 -0.04 -0.04 -0.20 32 1 -0.00 0.00 0.01 -0.13 0.16 0.25 0.08 -0.11 -0.16 33 6 -0.00 -0.00 0.00 -0.08 -0.02 0.01 0.06 0.01 -0.01 34 1 0.01 -0.00 -0.00 0.32 -0.08 -0.07 -0.22 0.05 0.04 35 1 0.00 0.00 0.00 0.27 0.18 -0.12 -0.19 -0.13 0.08 36 1 0.00 0.00 0.00 0.30 0.09 0.10 -0.20 -0.06 -0.07 37 1 0.00 0.00 0.00 -0.05 -0.05 -0.00 0.03 0.03 -0.00 38 1 0.00 -0.00 -0.00 -0.01 -0.08 -0.05 0.01 0.06 0.04 39 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 40 1 -0.03 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 1 -0.04 0.01 -0.03 -0.01 -0.00 -0.00 0.01 0.00 0.01 42 1 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 43 1 -0.04 -0.02 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.04 -0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 45 1 0.43 -0.30 0.21 -0.00 0.00 -0.00 0.01 -0.00 0.00 46 1 0.50 -0.18 -0.20 -0.01 0.00 0.00 0.01 -0.00 -0.00 47 1 0.56 0.09 0.08 -0.01 -0.00 0.00 0.01 0.00 0.00 88 89 90 A A A Frequencies -- 1492.0350 1512.0991 1516.1137 Red. masses -- 1.0901 1.0475 1.0457 Frc consts -- 1.4298 1.4111 1.4162 IR Inten -- 16.0664 2.9598 2.8770 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 0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.06 0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 5 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 8 6 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 9 1 0.00 -0.00 0.00 -0.08 0.25 -0.10 -0.06 0.10 -0.02 10 1 0.00 -0.00 -0.01 0.18 0.20 0.11 0.11 0.11 0.02 11 1 0.00 -0.00 0.00 0.05 -0.13 -0.10 0.07 -0.08 -0.02 12 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 13 6 -0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.00 -0.02 14 1 0.00 -0.00 -0.00 -0.05 -0.08 0.10 0.08 0.06 -0.11 15 1 -0.00 -0.00 -0.00 0.08 -0.13 -0.22 -0.09 0.12 0.22 16 1 0.00 0.00 0.00 -0.10 0.13 -0.19 0.12 -0.12 0.21 17 6 0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.03 0.00 0.02 18 1 0.00 0.00 -0.00 -0.17 0.05 0.09 0.22 -0.02 -0.15 19 1 -0.01 0.00 -0.01 0.22 -0.13 0.19 -0.29 0.16 -0.26 20 1 -0.00 -0.00 0.00 0.26 0.15 -0.04 -0.32 -0.16 0.09 21 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 22 1 -0.02 -0.01 0.00 0.03 0.01 -0.00 0.00 0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 0.10 -0.09 0.04 -0.03 0.03 -0.01 26 1 0.00 0.00 0.00 0.11 0.07 0.05 -0.04 -0.02 -0.01 27 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.09 0.01 -0.01 0.04 28 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 29 6 0.00 0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.03 0.00 30 1 0.00 0.00 -0.00 -0.16 -0.02 0.15 -0.17 -0.02 0.15 31 1 0.00 -0.00 -0.00 -0.07 0.35 -0.11 -0.07 0.36 -0.11 32 1 -0.00 -0.00 -0.00 0.27 0.11 -0.09 0.27 0.11 -0.09 33 6 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.02 0.00 34 1 -0.01 0.00 0.00 -0.07 -0.01 0.12 -0.09 0.01 0.09 35 1 -0.00 -0.00 0.00 0.08 -0.03 -0.13 0.07 -0.06 -0.15 36 1 -0.01 -0.00 -0.00 0.05 -0.20 0.04 0.07 -0.20 0.05 37 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.02 38 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.00 39 1 -0.05 0.03 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.00 40 1 0.07 -0.04 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 1 -0.21 0.07 -0.66 -0.00 0.00 -0.00 0.00 -0.00 0.01 42 1 -0.09 0.68 -0.04 0.00 0.00 -0.00 -0.00 -0.01 0.00 43 1 0.00 -0.02 0.10 0.00 -0.00 0.01 0.01 -0.00 0.02 44 1 -0.02 -0.10 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 45 1 -0.04 0.02 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 46 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 47 1 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 91 92 93 A A A Frequencies -- 1519.5792 1522.4385 1523.5840 Red. masses -- 1.0473 1.0545 1.0525 Frc consts -- 1.4248 1.4400 1.4395 IR Inten -- 1.3109 3.4776 3.8090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.03 -0.03 0.03 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.01 0.01 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 5 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 7 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 9 1 0.09 0.06 -0.12 -0.01 0.03 -0.01 0.00 -0.08 0.06 10 1 -0.14 -0.08 0.10 0.02 0.02 0.01 -0.02 -0.04 -0.05 11 1 -0.20 0.06 -0.14 0.00 -0.01 -0.01 0.03 0.03 0.06 12 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 14 1 -0.30 0.40 -0.02 -0.02 0.03 -0.01 -0.05 0.11 -0.03 15 1 0.19 0.25 0.23 0.01 0.03 0.03 0.01 0.09 0.11 16 1 -0.22 -0.18 -0.11 -0.01 -0.02 0.00 -0.02 -0.08 0.03 17 6 0.01 0.03 -0.02 0.00 0.00 -0.00 -0.00 0.01 -0.01 18 1 -0.06 -0.33 0.23 0.00 -0.02 0.01 -0.04 -0.08 0.08 19 1 0.08 0.12 0.24 -0.01 0.01 0.01 0.05 0.02 0.09 20 1 -0.10 -0.16 -0.20 -0.02 -0.02 -0.01 0.00 -0.03 -0.06 21 1 -0.05 -0.01 0.04 -0.00 -0.00 0.00 -0.01 0.01 0.02 22 1 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 25 1 -0.02 -0.00 0.02 0.02 -0.01 -0.01 0.17 -0.09 -0.04 26 1 0.04 0.00 -0.02 -0.01 0.00 0.01 -0.08 0.05 0.13 27 1 0.00 0.05 -0.00 -0.00 -0.03 0.00 -0.03 -0.23 -0.02 28 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 29 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.01 30 1 0.08 -0.05 0.08 -0.04 0.01 -0.00 -0.35 0.16 -0.18 31 1 -0.02 0.01 -0.08 -0.00 0.03 0.01 0.03 0.14 0.20 32 1 0.09 0.11 0.04 0.01 -0.02 -0.02 -0.17 -0.29 -0.16 33 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.03 34 1 -0.04 0.03 -0.04 0.03 -0.02 0.04 0.11 -0.14 0.40 35 1 -0.01 -0.06 -0.05 0.01 0.05 0.04 0.16 0.28 0.11 36 1 0.04 -0.01 0.01 -0.03 -0.00 -0.01 -0.14 -0.23 -0.02 37 1 0.02 0.01 -0.01 -0.00 0.00 0.01 -0.08 -0.03 0.03 38 1 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.01 39 1 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 40 1 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.01 0.00 -0.05 0.00 -0.00 0.01 42 1 -0.00 0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.01 0.00 43 1 0.01 -0.00 0.02 -0.22 0.06 -0.49 0.02 -0.01 0.05 44 1 0.00 -0.02 0.00 -0.13 0.52 -0.02 0.01 -0.05 0.00 45 1 0.01 -0.00 0.00 -0.19 0.12 -0.09 0.02 -0.02 0.01 46 1 -0.00 0.01 -0.00 0.01 -0.41 0.06 -0.00 0.04 -0.00 47 1 -0.00 0.00 -0.01 0.08 -0.07 0.39 -0.01 0.01 -0.04 94 95 96 A A A Frequencies -- 1526.1742 1529.4231 1530.4233 Red. masses -- 1.0503 1.0462 1.0408 Frc consts -- 1.4413 1.4419 1.4363 IR Inten -- 6.9765 2.9659 5.5814 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 -0.01 -0.04 -0.04 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 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 5 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.02 -0.03 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 9 1 -0.16 0.31 -0.08 -0.09 -0.03 0.09 0.00 0.00 -0.00 10 1 0.30 0.31 0.10 0.12 0.08 -0.07 -0.00 -0.00 0.00 11 1 0.16 -0.20 -0.06 0.16 -0.05 0.11 -0.01 0.00 -0.00 12 6 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 14 1 -0.05 -0.01 0.05 0.03 0.03 -0.05 -0.00 -0.00 0.00 15 1 0.06 -0.04 -0.09 -0.05 0.05 0.10 0.00 -0.00 -0.01 16 1 -0.06 0.05 -0.10 0.05 -0.06 0.09 -0.00 0.00 -0.01 17 6 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 18 1 0.03 -0.18 0.07 -0.04 -0.09 0.08 0.00 -0.00 -0.00 19 1 -0.03 0.10 0.06 0.05 0.02 0.09 -0.00 0.00 -0.00 20 1 -0.13 -0.12 -0.08 -0.00 -0.03 -0.07 -0.00 -0.00 0.00 21 1 -0.04 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.00 -0.00 22 1 0.03 0.02 0.01 0.00 0.02 0.02 0.00 -0.00 -0.00 23 6 0.01 -0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 24 6 0.03 0.00 0.00 -0.02 -0.04 -0.00 0.00 0.00 -0.00 25 1 -0.20 0.22 -0.15 -0.15 -0.06 0.24 0.00 0.01 -0.01 26 1 -0.29 -0.18 -0.11 0.44 0.10 -0.11 -0.02 -0.01 0.00 27 1 0.06 -0.05 0.20 0.02 0.49 -0.13 0.00 -0.02 0.01 28 6 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 29 6 0.01 0.01 0.00 0.02 -0.00 0.01 -0.00 0.00 -0.00 30 1 -0.08 0.05 -0.08 -0.27 0.12 -0.13 0.00 -0.00 0.00 31 1 0.02 -0.03 0.08 0.02 0.12 0.15 0.00 -0.00 -0.00 32 1 -0.10 -0.11 -0.04 -0.11 -0.21 -0.12 -0.00 0.00 0.00 33 6 0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 34 1 0.12 -0.01 -0.10 -0.05 0.06 -0.19 0.00 -0.00 0.01 35 1 -0.09 0.07 0.18 -0.08 -0.12 -0.03 0.00 0.00 -0.00 36 1 -0.09 0.23 -0.06 0.05 0.12 0.01 -0.00 -0.01 0.00 37 1 0.02 0.01 0.02 0.01 0.01 0.02 -0.00 -0.00 -0.00 38 1 0.00 -0.01 -0.04 -0.00 0.00 0.02 0.00 -0.00 -0.00 39 1 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 42 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 43 1 0.01 -0.00 0.03 -0.00 -0.00 -0.00 0.03 -0.02 0.01 44 1 0.01 -0.03 0.00 -0.00 0.01 -0.00 -0.04 0.02 -0.01 45 1 0.01 -0.01 0.00 0.00 0.02 0.02 0.10 0.49 0.50 46 1 -0.00 0.02 -0.00 0.01 0.00 -0.01 0.40 0.21 -0.21 47 1 -0.00 0.01 -0.03 -0.01 -0.01 0.02 -0.39 -0.13 0.28 97 98 99 A A A Frequencies -- 1532.5549 1533.9756 1535.8940 Red. masses -- 1.0445 1.0448 1.0498 Frc consts -- 1.4454 1.4485 1.4591 IR Inten -- 6.8949 19.0792 1.6071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 5 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 8 6 -0.01 -0.02 0.01 -0.02 -0.00 -0.02 -0.00 0.01 -0.01 9 1 -0.05 0.28 -0.15 -0.16 -0.05 0.16 -0.01 -0.09 0.07 10 1 0.16 0.19 0.13 0.23 0.16 -0.13 0.00 -0.02 -0.06 11 1 0.01 -0.14 -0.15 0.30 -0.10 0.20 0.06 0.02 0.08 12 6 0.00 -0.02 -0.00 -0.00 0.01 -0.02 -0.01 -0.02 -0.01 13 6 0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.02 14 1 -0.14 0.24 -0.04 0.17 -0.02 -0.13 -0.07 0.22 -0.09 15 1 0.06 0.17 0.20 -0.16 0.06 0.19 -0.01 0.19 0.27 16 1 -0.08 -0.16 0.02 0.18 -0.09 0.26 -0.02 -0.20 0.11 17 6 -0.01 -0.02 0.02 -0.00 0.01 -0.02 -0.03 -0.02 0.00 18 1 0.06 0.28 -0.19 -0.12 -0.18 0.19 -0.12 0.28 -0.06 19 1 -0.07 -0.11 -0.22 0.15 0.02 0.24 0.19 -0.26 0.00 20 1 0.08 0.13 0.17 0.06 -0.04 -0.16 0.35 0.26 0.06 21 1 0.02 -0.01 0.00 -0.01 0.04 0.03 0.03 0.03 0.03 22 1 0.01 -0.02 -0.03 0.01 0.03 0.03 -0.01 -0.01 -0.01 23 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 24 6 -0.02 0.01 -0.00 -0.01 0.02 -0.00 0.03 0.00 0.00 25 1 0.21 -0.19 0.09 0.21 -0.11 -0.03 -0.19 0.21 -0.15 26 1 0.20 0.14 0.10 -0.04 0.06 0.12 -0.27 -0.17 -0.11 27 1 -0.06 -0.03 -0.18 -0.05 -0.23 -0.08 0.05 -0.04 0.18 28 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 29 6 -0.00 0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 30 1 0.12 -0.01 -0.03 0.24 -0.09 0.07 -0.14 0.03 0.02 31 1 0.02 -0.16 0.00 -0.00 -0.15 -0.10 -0.01 0.15 0.02 32 1 -0.07 -0.00 0.06 0.04 0.15 0.11 0.05 -0.03 -0.07 33 6 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 34 1 0.12 -0.03 -0.01 -0.00 0.01 -0.04 -0.05 0.05 -0.14 35 1 -0.05 0.12 0.18 -0.00 -0.02 -0.01 -0.04 -0.11 -0.07 36 1 -0.10 0.16 -0.06 0.02 0.02 0.01 0.07 0.05 0.02 37 1 0.00 -0.00 -0.02 0.00 -0.01 -0.03 0.01 0.00 0.02 38 1 -0.00 -0.00 0.03 -0.00 -0.01 0.04 0.00 -0.00 -0.04 39 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 40 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 44 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 45 1 0.02 -0.01 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 46 1 0.00 0.05 -0.01 0.00 0.01 -0.00 -0.00 -0.02 0.00 47 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.02 100 101 102 A A A Frequencies -- 1538.4397 1540.8373 1542.6456 Red. masses -- 1.0796 1.0545 1.0481 Frc consts -- 1.5055 1.4750 1.4696 IR Inten -- 5.1039 5.0741 1.6648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.05 0.05 -0.00 0.01 -0.01 -0.00 0.00 -0.00 3 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.01 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 5 -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 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 9 1 0.01 -0.03 0.01 0.04 -0.05 0.00 0.08 -0.07 -0.01 10 1 -0.03 -0.03 -0.01 -0.06 -0.06 -0.02 -0.13 -0.12 -0.00 11 1 -0.01 0.02 0.01 -0.04 0.03 -0.00 -0.11 0.07 -0.03 12 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 14 1 0.01 -0.01 -0.00 0.10 -0.04 -0.06 0.06 -0.06 -0.01 15 1 -0.01 -0.00 -0.00 -0.08 0.00 0.06 -0.03 -0.03 -0.03 16 1 0.01 0.00 0.01 0.10 -0.01 0.12 0.05 0.03 0.03 17 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.01 -0.01 0.01 -0.05 -0.00 0.04 -0.00 -0.05 0.03 19 1 0.01 -0.00 0.01 0.07 -0.03 0.07 -0.01 0.04 0.02 20 1 0.01 0.00 -0.01 0.07 0.03 -0.03 -0.04 -0.03 -0.02 21 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.02 -0.00 24 6 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 25 1 -0.03 0.02 -0.00 -0.22 0.10 0.07 0.25 -0.13 -0.06 26 1 -0.00 -0.01 -0.02 0.11 -0.04 -0.14 -0.03 0.07 0.13 27 1 0.01 0.02 0.01 0.05 0.29 0.04 -0.06 -0.26 -0.09 28 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.00 -0.03 0.01 29 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 -0.02 0.00 30 1 -0.02 -0.01 0.03 0.09 -0.08 0.17 -0.26 0.02 0.09 31 1 -0.01 0.05 -0.02 -0.06 0.11 -0.18 -0.05 0.35 -0.02 32 1 0.05 0.02 -0.01 0.23 0.18 0.02 0.17 0.00 -0.13 33 6 0.00 -0.00 -0.00 0.01 -0.02 -0.03 0.00 -0.03 0.01 34 1 0.03 -0.01 0.00 0.25 -0.14 0.27 0.15 0.05 -0.37 35 1 -0.01 0.03 0.04 -0.01 0.35 0.38 -0.20 -0.03 0.20 36 1 -0.03 0.03 -0.01 -0.31 0.08 -0.12 -0.03 0.48 -0.07 37 1 0.01 0.01 0.01 0.03 0.06 0.05 0.03 -0.00 0.02 38 1 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.01 -0.03 -0.01 39 1 -0.01 0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.01 0.00 40 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 41 1 -0.03 0.01 -0.07 0.00 -0.00 0.01 0.01 0.00 0.00 42 1 -0.02 0.08 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 43 1 -0.10 0.04 -0.41 0.02 -0.01 0.06 0.01 -0.00 0.04 44 1 -0.03 0.42 -0.02 0.01 -0.07 0.00 0.00 -0.04 0.00 45 1 0.23 -0.16 0.11 -0.02 0.02 -0.01 -0.01 0.01 -0.00 46 1 -0.01 0.50 -0.07 0.00 -0.04 0.00 0.00 -0.02 0.00 47 1 -0.09 0.08 -0.49 0.00 -0.01 0.04 0.00 -0.00 0.02 103 104 105 A A A Frequencies -- 1550.5838 1677.9193 2980.4143 Red. masses -- 1.0457 5.3408 1.0828 Frc consts -- 1.4813 8.8592 5.6671 IR Inten -- 1.0944 187.5646 35.6079 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 0.01 -0.01 0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.04 0.03 -0.02 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.29 -0.28 0.22 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.26 0.27 -0.19 0.00 0.00 -0.00 6 5 -0.00 -0.00 -0.00 0.05 -0.04 0.02 -0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.15 -0.28 0.31 -0.01 -0.01 0.01 0.00 -0.00 0.00 10 1 0.10 0.01 -0.21 -0.00 0.00 -0.00 -0.01 0.01 -0.01 11 1 0.31 0.04 0.38 0.01 -0.00 0.01 -0.00 -0.00 0.00 12 6 0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 13 6 0.03 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.30 0.14 0.15 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.20 0.00 -0.12 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.30 -0.00 -0.32 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.09 0.04 -0.09 0.01 0.01 -0.01 0.00 0.00 0.00 19 1 -0.10 0.03 -0.12 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 20 1 -0.08 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 -0.00 21 1 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 -0.02 0.03 -0.02 22 1 -0.03 0.01 0.02 0.07 0.05 -0.00 0.01 -0.01 0.01 23 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.00 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 26 1 0.03 0.02 0.01 0.00 0.01 0.02 0.00 -0.01 -0.00 27 1 -0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.02 0.00 0.01 28 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.04 -0.05 0.04 29 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 30 1 0.04 -0.04 0.09 0.01 -0.00 -0.00 -0.01 -0.03 -0.01 31 1 -0.03 0.06 -0.08 0.00 -0.00 0.00 0.02 0.01 -0.00 32 1 0.12 0.10 0.01 -0.00 0.01 0.01 0.04 -0.05 0.04 33 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 34 1 0.05 -0.02 0.01 0.01 -0.00 0.00 -0.01 -0.04 -0.01 35 1 -0.02 0.05 0.07 0.01 0.01 0.00 0.03 -0.03 0.03 36 1 -0.05 0.05 -0.02 0.00 0.01 -0.00 -0.00 0.01 0.03 37 1 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.46 0.64 -0.48 38 1 0.00 -0.00 0.02 0.00 -0.02 0.01 0.36 -0.01 -0.06 39 1 0.00 -0.00 -0.00 0.39 -0.13 0.02 -0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 -0.55 0.16 -0.08 -0.00 -0.00 -0.00 41 1 0.00 -0.00 0.00 -0.17 0.03 -0.12 -0.00 0.00 0.00 42 1 0.00 -0.00 0.00 -0.16 0.15 0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.00 0.00 0.00 44 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.04 -0.02 0.01 -0.00 -0.00 0.00 46 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 106 107 108 A A A Frequencies -- 2992.5018 2995.8815 2998.8047 Red. masses -- 1.0795 1.0606 1.0827 Frc consts -- 5.6958 5.6085 5.7366 IR Inten -- 18.5436 17.8994 27.4065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.01 0.01 0.02 -0.05 0.04 -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 5 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.03 -0.05 0.03 -0.00 0.01 -0.00 0.01 -0.02 0.01 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 10 1 0.03 -0.04 0.02 -0.00 0.01 -0.00 -0.02 0.02 -0.01 11 1 -0.02 -0.03 0.02 0.00 0.00 -0.00 -0.02 -0.02 0.01 12 6 -0.02 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 16 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 21 1 0.21 -0.33 0.21 -0.03 0.05 -0.03 -0.03 0.04 -0.03 22 1 -0.43 0.65 -0.34 0.05 -0.08 0.04 -0.15 0.22 -0.11 23 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.07 0.00 0.01 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.02 26 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.07 -0.03 27 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.00 0.01 28 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.01 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.03 0.01 31 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 33 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.04 0.01 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.02 37 1 -0.06 0.08 -0.06 0.01 -0.01 0.01 0.17 -0.23 0.17 38 1 -0.20 0.01 0.03 0.03 -0.00 -0.00 0.87 -0.02 -0.13 39 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 40 1 -0.02 -0.02 0.03 -0.02 -0.03 0.03 -0.01 -0.01 0.01 41 1 -0.01 0.09 0.02 -0.07 0.67 0.14 0.00 -0.01 -0.00 42 1 -0.03 -0.01 -0.08 -0.22 -0.11 -0.66 0.00 0.00 0.01 43 1 0.00 -0.01 -0.00 0.00 -0.06 -0.01 0.00 -0.00 -0.00 44 1 0.00 0.00 0.01 0.02 0.01 0.06 0.00 0.00 0.00 45 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 46 1 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 47 1 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 109 110 111 A A A Frequencies -- 3011.1221 3013.6955 3031.0032 Red. masses -- 1.0838 1.0985 1.0398 Frc consts -- 5.7899 5.8784 5.6282 IR Inten -- 41.2700 13.5926 38.1416 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 0.01 0.01 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.01 -0.06 -0.06 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 5 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.02 -0.03 0.01 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 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.05 -0.05 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 12 6 0.03 -0.05 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.06 -0.10 0.07 0.00 -0.00 0.00 0.00 -0.01 0.01 16 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.03 19 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.02 20 1 0.06 -0.09 0.06 0.00 -0.00 0.00 -0.02 0.03 -0.02 21 1 -0.41 0.65 -0.41 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.21 0.31 -0.16 -0.00 0.00 -0.00 0.00 -0.01 0.00 23 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.05 25 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.22 -0.33 -0.16 26 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.26 0.65 -0.32 27 1 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.43 -0.06 -0.10 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 31 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 33 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.05 -0.01 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.02 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.06 37 1 -0.02 0.02 -0.02 0.00 -0.00 0.00 -0.01 0.02 -0.01 38 1 -0.17 0.01 0.02 0.00 -0.00 -0.00 -0.05 0.00 0.01 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 40 1 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.01 -0.00 -0.08 0.68 0.11 0.00 -0.00 -0.00 42 1 0.00 0.00 0.01 0.22 0.08 0.64 0.00 0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 -0.12 -0.02 -0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.04 -0.02 -0.12 -0.00 -0.00 -0.00 45 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3034.6889 3034.9623 3039.8433 Red. masses -- 1.0373 1.0362 1.0418 Frc consts -- 5.6283 5.6235 5.6720 IR Inten -- 29.1430 6.6057 35.7256 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 0.01 -0.01 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 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 5 -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 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 9 1 0.05 0.04 0.05 -0.09 -0.06 -0.09 0.10 0.07 0.10 10 1 -0.05 0.05 -0.03 0.08 -0.09 0.05 -0.10 0.11 -0.06 11 1 -0.05 -0.06 0.04 0.05 0.07 -0.05 -0.09 -0.12 0.08 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.02 -0.03 0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 14 1 0.23 0.17 0.32 0.05 0.04 0.07 0.15 0.11 0.21 15 1 -0.23 0.39 -0.29 -0.05 0.09 -0.07 -0.15 0.25 -0.18 16 1 0.19 -0.16 -0.18 0.04 -0.03 -0.04 0.13 -0.11 -0.13 17 6 -0.01 0.02 0.02 -0.00 0.01 0.01 0.02 -0.02 -0.02 18 1 -0.21 -0.12 -0.24 -0.07 -0.04 -0.08 0.23 0.13 0.26 19 1 0.19 0.17 -0.12 0.06 0.06 -0.04 -0.22 -0.19 0.14 20 1 0.19 -0.31 0.18 0.06 -0.10 0.06 -0.20 0.32 -0.19 21 1 -0.02 0.02 -0.01 0.00 -0.01 0.01 -0.03 0.05 -0.03 22 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.04 -0.02 23 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 26 1 -0.01 0.03 -0.02 -0.01 0.03 -0.02 0.01 -0.03 0.01 27 1 0.02 -0.00 -0.00 0.03 -0.00 -0.01 -0.01 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.01 0.00 -0.00 -0.05 -0.00 -0.00 -0.01 30 1 -0.03 -0.12 -0.03 0.12 0.48 0.14 0.02 0.07 0.02 31 1 0.11 0.01 -0.01 -0.44 -0.06 0.06 -0.05 -0.01 0.01 32 1 -0.07 0.10 -0.08 0.31 -0.40 0.35 0.04 -0.05 0.04 33 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.03 0.01 -0.02 -0.13 -0.04 -0.00 -0.02 -0.00 35 1 0.01 -0.01 0.01 -0.06 0.07 -0.06 -0.01 0.01 -0.01 36 1 0.00 -0.00 -0.02 -0.02 0.01 0.10 -0.00 0.00 0.01 37 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 42 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 43 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.03 -0.30 -0.07 44 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.09 0.05 0.29 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.03 0.04 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.13 47 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.14 0.03 115 116 117 A A A Frequencies -- 3039.9339 3042.5436 3043.0962 Red. masses -- 1.0516 1.0392 1.0363 Frc consts -- 5.7257 5.6679 5.6544 IR Inten -- 22.6657 60.7205 25.5315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.04 -0.01 0.01 -0.01 0.00 -0.00 2 6 0.02 -0.04 0.03 0.01 -0.02 0.02 -0.00 0.01 -0.01 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 5 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 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.03 9 1 0.06 0.04 0.06 0.09 0.06 0.09 0.32 0.22 0.32 10 1 -0.06 0.07 -0.03 -0.09 0.10 -0.05 -0.33 0.37 -0.19 11 1 -0.06 -0.07 0.05 -0.07 -0.09 0.06 -0.25 -0.32 0.22 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 14 1 0.08 0.06 0.12 -0.02 -0.02 -0.03 -0.08 -0.06 -0.12 15 1 -0.08 0.14 -0.10 0.02 -0.04 0.03 0.09 -0.16 0.11 16 1 0.08 -0.06 -0.07 -0.01 0.01 0.01 -0.05 0.04 0.05 17 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 18 1 0.13 0.08 0.15 -0.02 -0.01 -0.02 -0.07 -0.04 -0.08 19 1 -0.12 -0.11 0.08 0.02 0.02 -0.01 0.08 0.07 -0.05 20 1 -0.11 0.18 -0.11 0.02 -0.03 0.02 0.07 -0.11 0.06 21 1 -0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.02 0.03 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 23 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 27 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 30 1 0.01 0.03 0.01 0.01 0.03 0.01 0.03 0.11 0.03 31 1 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.07 -0.01 0.01 32 1 0.02 -0.02 0.02 0.01 -0.02 0.02 0.06 -0.07 0.06 33 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 34 1 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 -0.10 -0.03 35 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.04 0.05 -0.04 36 1 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.02 0.01 0.07 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.01 39 1 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.03 0.01 -0.00 0.05 0.01 0.00 -0.02 -0.00 42 1 -0.01 -0.01 -0.03 -0.01 -0.01 -0.05 0.01 0.00 0.02 43 1 -0.04 0.53 0.11 -0.02 0.28 0.06 0.01 -0.08 -0.02 44 1 -0.17 -0.09 -0.51 -0.09 -0.05 -0.27 0.02 0.01 0.08 45 1 0.07 0.06 -0.08 -0.26 -0.25 0.30 0.07 0.07 -0.08 46 1 0.09 0.04 0.24 -0.17 -0.09 -0.49 0.05 0.02 0.13 47 1 0.03 -0.25 -0.06 -0.05 0.51 0.11 0.01 -0.14 -0.03 118 119 120 A A A Frequencies -- 3047.4378 3072.9042 3092.0816 Red. masses -- 1.0371 1.1035 1.0961 Frc consts -- 5.6748 6.1391 6.1745 IR Inten -- 19.5450 10.8116 34.2840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.02 0.03 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.01 -0.06 -0.06 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.01 -0.01 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 5 -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 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.03 0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.04 0.04 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.01 11 1 -0.03 -0.04 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.01 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 15 1 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.01 16 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 17 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.07 -0.06 0.04 20 1 0.01 -0.01 0.01 0.00 0.00 -0.00 0.04 -0.06 0.04 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.08 0.01 25 1 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.31 -0.43 -0.23 26 1 -0.03 0.07 -0.04 0.00 -0.00 0.00 0.19 -0.49 0.26 27 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.50 -0.04 -0.12 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 30 1 0.03 0.10 0.03 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 31 1 -0.11 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 32 1 0.08 -0.11 0.09 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 6 -0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 34 1 0.12 0.62 0.17 0.00 0.00 0.00 0.02 0.10 0.03 35 1 0.27 -0.30 0.28 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.13 -0.07 -0.48 0.00 -0.00 -0.00 -0.02 0.01 0.07 37 1 -0.01 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 38 1 -0.05 -0.00 0.01 0.00 0.00 -0.00 0.04 -0.00 -0.01 39 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 -0.01 0.11 0.02 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.04 0.01 0.11 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 -0.06 0.63 0.11 0.00 -0.00 -0.00 44 1 0.00 0.00 0.00 0.20 0.08 0.60 -0.00 -0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 46 1 0.00 0.00 0.00 -0.09 -0.04 -0.25 0.00 0.00 0.00 47 1 0.00 -0.00 -0.00 0.03 -0.27 -0.05 -0.00 0.01 0.00 121 122 123 A A A Frequencies -- 3093.5241 3094.8689 3101.1426 Red. masses -- 1.1015 1.1012 1.1008 Frc consts -- 6.2109 6.2145 6.2374 IR Inten -- 5.9572 29.2818 40.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 5 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 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 9 1 0.01 0.01 0.01 0.15 0.11 0.16 0.08 0.06 0.09 10 1 -0.01 0.00 -0.00 0.07 -0.08 0.04 0.07 -0.08 0.04 11 1 0.02 0.03 -0.02 0.08 0.11 -0.08 -0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 13 6 -0.05 0.01 -0.06 0.00 -0.00 0.00 0.03 -0.01 0.04 14 1 0.34 0.28 0.48 -0.00 -0.01 -0.01 -0.21 -0.17 -0.29 15 1 0.22 -0.39 0.27 -0.02 0.03 -0.02 -0.13 0.24 -0.17 16 1 0.01 -0.02 -0.04 -0.03 0.02 0.03 -0.00 0.00 0.01 17 6 0.03 -0.02 0.04 -0.00 0.00 -0.00 0.03 -0.03 0.06 18 1 -0.23 -0.14 -0.26 0.01 0.01 0.01 -0.29 -0.19 -0.34 19 1 0.06 0.04 -0.02 -0.02 -0.01 0.01 0.19 0.15 -0.11 20 1 -0.17 0.29 -0.16 0.02 -0.03 0.02 -0.28 0.46 -0.25 21 1 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.06 0.10 -0.06 22 1 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 23 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 24 6 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 25 1 -0.02 -0.03 -0.01 -0.03 -0.05 -0.02 0.02 0.04 0.02 26 1 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.03 0.01 27 1 0.04 -0.00 -0.01 0.00 0.00 -0.00 0.11 -0.01 -0.03 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.02 -0.08 0.01 0.00 0.00 0.00 30 1 0.01 0.03 0.01 0.17 0.60 0.20 -0.00 -0.02 -0.01 31 1 -0.00 -0.00 0.00 -0.11 -0.04 0.02 -0.04 -0.00 0.01 32 1 -0.01 0.02 -0.01 -0.31 0.39 -0.36 -0.00 0.00 -0.00 33 6 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 34 1 0.00 0.00 0.00 -0.03 -0.16 -0.04 0.01 0.06 0.01 35 1 0.00 -0.00 0.00 0.08 -0.09 0.09 -0.01 0.01 -0.01 36 1 -0.00 0.00 0.00 0.03 -0.01 -0.10 -0.02 0.01 0.06 37 1 -0.00 0.00 -0.00 -0.03 0.05 -0.04 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 39 1 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.01 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 41 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 124 125 126 A A A Frequencies -- 3101.9845 3104.7971 3106.3097 Red. masses -- 1.1015 1.1006 1.1015 Frc consts -- 6.2447 6.2511 6.2622 IR Inten -- 30.7723 63.8761 68.7334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 5 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 -0.01 0.00 8 6 -0.07 -0.05 -0.02 0.00 0.02 -0.01 0.02 -0.06 0.05 9 1 0.43 0.30 0.47 -0.00 0.00 -0.01 -0.15 -0.12 -0.14 10 1 0.09 -0.13 0.05 0.08 -0.09 0.04 -0.41 0.46 -0.22 11 1 0.29 0.38 -0.28 -0.08 -0.10 0.07 0.27 0.32 -0.23 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 14 1 0.05 0.04 0.07 0.02 0.02 0.03 0.00 -0.00 -0.00 15 1 -0.02 0.02 -0.02 0.03 -0.05 0.04 -0.04 0.07 -0.05 16 1 -0.10 0.08 0.10 0.03 -0.02 -0.03 -0.07 0.06 0.07 17 6 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 18 1 0.02 0.02 0.03 0.10 0.06 0.11 -0.01 -0.01 -0.01 19 1 -0.06 -0.05 0.04 0.08 0.07 -0.05 0.03 0.03 -0.02 20 1 0.04 -0.07 0.04 0.02 -0.04 0.02 -0.03 0.04 -0.02 21 1 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.03 -0.02 22 1 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.04 0.06 -0.03 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 -0.03 -0.02 -0.00 -0.01 -0.01 -0.00 25 1 0.01 0.01 0.01 0.14 0.21 0.11 0.05 0.08 0.04 26 1 -0.01 0.02 -0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.01 27 1 -0.04 0.00 0.01 0.18 -0.03 -0.05 0.07 -0.01 -0.02 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.01 0.02 -0.00 0.02 -0.02 0.01 -0.03 -0.02 -0.00 30 1 -0.05 -0.17 -0.05 0.03 0.10 0.04 0.05 0.24 0.08 31 1 0.01 0.01 -0.00 -0.16 -0.03 0.03 0.34 0.04 -0.05 32 1 0.10 -0.13 0.11 -0.10 0.14 -0.12 0.01 -0.03 0.02 33 6 0.00 -0.02 -0.00 0.01 -0.07 -0.04 0.00 -0.02 -0.01 34 1 0.02 0.12 0.03 0.12 0.57 0.15 0.03 0.13 0.04 35 1 -0.06 0.06 -0.06 -0.16 0.17 -0.18 -0.04 0.04 -0.04 36 1 -0.02 0.00 0.07 -0.13 0.05 0.48 -0.03 0.01 0.11 37 1 0.01 -0.01 0.01 -0.03 0.04 -0.03 -0.00 0.00 -0.00 38 1 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 39 1 0.01 0.01 -0.02 0.03 0.03 -0.03 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 41 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 44 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.02 47 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 127 128 129 A A A Frequencies -- 3107.4960 3109.5777 3111.7327 Red. masses -- 1.1032 1.1010 1.1013 Frc consts -- 6.2765 6.2723 6.2831 IR Inten -- 58.6310 55.2484 54.1694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.01 -0.03 -0.03 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 -0.01 -0.00 -0.00 0.00 6 5 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 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.02 9 1 -0.00 -0.00 -0.00 0.03 0.02 0.03 0.07 0.06 0.07 10 1 -0.02 0.02 -0.01 -0.03 0.03 -0.02 0.19 -0.21 0.10 11 1 0.02 0.02 -0.01 0.06 0.07 -0.05 -0.10 -0.12 0.08 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 14 1 0.00 -0.00 -0.00 0.04 0.03 0.06 0.01 0.01 0.01 15 1 -0.00 0.00 -0.00 0.02 -0.03 0.02 0.02 -0.04 0.03 16 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.04 -0.05 17 6 -0.00 -0.00 0.00 -0.05 -0.04 -0.00 -0.03 -0.03 0.00 18 1 -0.00 -0.00 -0.00 0.23 0.13 0.28 0.14 0.08 0.17 19 1 0.00 0.00 -0.00 0.36 0.31 -0.24 0.26 0.22 -0.17 20 1 -0.00 0.01 -0.00 -0.04 0.04 -0.03 -0.04 0.04 -0.03 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 0.01 -0.00 0.02 -0.03 0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 -0.05 -0.01 -0.00 0.01 0.01 0.00 25 1 0.00 0.00 0.00 0.16 0.26 0.13 -0.07 -0.11 -0.06 26 1 -0.00 0.00 -0.00 0.01 -0.06 0.03 0.01 -0.02 0.01 27 1 -0.00 0.00 0.00 0.44 -0.06 -0.11 -0.07 0.01 0.02 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.07 -0.02 -0.01 30 1 0.00 0.00 0.00 -0.03 -0.14 -0.05 0.06 0.29 0.09 31 1 0.00 0.00 -0.00 -0.17 -0.02 0.03 0.67 0.09 -0.10 32 1 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.10 -0.15 0.13 33 6 0.00 -0.00 0.00 -0.01 0.03 0.00 0.00 -0.01 0.01 34 1 0.00 0.00 0.00 -0.05 -0.24 -0.07 0.01 0.04 0.01 35 1 -0.01 0.01 -0.00 0.15 -0.16 0.15 -0.04 0.04 -0.04 36 1 0.00 -0.00 -0.00 0.03 -0.01 -0.10 0.01 -0.01 -0.03 37 1 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 38 1 -0.00 0.00 0.00 0.05 -0.00 -0.01 0.02 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.06 -0.05 0.06 0.01 0.01 -0.01 40 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 42 1 0.01 0.00 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 43 1 -0.03 0.26 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 0.09 0.04 0.25 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 46 1 0.22 0.09 0.60 -0.00 -0.00 -0.01 0.00 0.00 0.00 47 1 -0.08 0.63 0.13 -0.00 0.01 0.00 -0.00 0.01 0.00 130 131 132 A A A Frequencies -- 3113.4104 3114.2572 3122.8315 Red. masses -- 1.1006 1.1016 1.1012 Frc consts -- 6.2856 6.2948 6.3273 IR Inten -- 29.4633 34.6092 36.4982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.03 0.06 -0.06 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.01 -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 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 6 5 -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 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.03 0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.01 10 1 0.11 -0.12 0.06 0.01 -0.01 0.00 -0.00 0.00 -0.00 11 1 -0.07 -0.08 0.06 -0.00 -0.00 0.00 0.01 0.01 -0.01 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 17 6 0.03 0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.15 -0.08 -0.18 0.00 0.00 -0.00 0.01 0.01 0.01 19 1 -0.33 -0.28 0.22 -0.01 -0.01 0.00 0.03 0.02 -0.02 20 1 0.07 -0.09 0.06 0.00 -0.00 0.00 -0.00 0.01 -0.00 21 1 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.05 -0.03 -0.01 -0.00 -0.00 -0.00 0.03 0.01 0.00 25 1 0.24 0.37 0.19 0.01 0.02 0.01 -0.08 -0.12 -0.06 26 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 27 1 0.42 -0.06 -0.11 0.03 -0.00 -0.01 -0.23 0.03 0.06 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.02 0.11 0.03 -0.00 0.00 0.00 -0.01 -0.02 -0.01 31 1 0.32 0.04 -0.05 0.01 0.00 -0.00 0.02 0.00 -0.00 32 1 0.06 -0.09 0.08 0.00 -0.00 0.00 0.02 -0.03 0.03 33 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.02 0.03 -0.08 34 1 -0.02 -0.09 -0.03 -0.00 -0.01 -0.00 -0.01 -0.02 -0.02 35 1 0.12 -0.13 0.12 0.00 -0.00 0.00 0.38 -0.41 0.37 36 1 -0.01 0.01 0.05 0.00 -0.00 -0.01 -0.18 0.09 0.62 37 1 0.02 -0.03 0.02 0.00 -0.00 0.00 0.03 -0.04 0.03 38 1 0.07 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.00 0.00 39 1 -0.07 -0.06 0.07 0.01 0.01 -0.01 -0.09 -0.09 0.10 40 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.02 -0.02 41 1 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 43 1 -0.00 0.00 0.00 0.01 -0.07 -0.01 0.00 -0.00 -0.00 44 1 0.00 0.00 0.01 0.02 0.01 0.06 0.00 0.00 0.01 45 1 0.02 0.02 -0.02 -0.49 -0.46 0.55 -0.01 -0.01 0.01 46 1 -0.00 -0.00 -0.00 0.12 0.07 0.31 0.00 0.00 0.01 47 1 -0.00 0.02 0.01 0.04 -0.33 -0.09 0.00 -0.00 -0.00 133 134 135 A A A Frequencies -- 3123.7446 3136.2599 3143.6454 Red. masses -- 1.0986 1.0876 1.0849 Frc consts -- 6.3161 6.3028 6.3171 IR Inten -- 30.9054 3.1411 46.1882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.02 -0.03 0.03 0.04 0.04 -0.04 5 6 -0.00 -0.00 0.00 0.04 0.04 -0.04 0.03 0.02 -0.03 6 5 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 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.05 0.03 0.06 -0.01 -0.00 -0.01 0.00 0.00 0.00 10 1 -0.05 0.04 -0.02 -0.01 0.01 -0.00 0.01 -0.01 0.01 11 1 0.13 0.16 -0.11 0.01 0.01 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.04 0.06 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.16 -0.10 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 -0.18 0.15 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.56 -0.44 -0.53 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 20 1 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 21 1 0.02 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.03 0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 26 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 27 1 0.01 -0.00 -0.00 -0.05 0.01 0.01 -0.04 0.01 0.01 28 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 32 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 33 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 34 1 -0.00 -0.00 -0.00 0.01 0.05 0.02 0.01 0.03 0.01 35 1 -0.00 0.00 -0.00 -0.10 0.11 -0.10 -0.05 0.05 -0.05 36 1 0.00 -0.00 -0.01 0.02 -0.01 -0.06 0.01 -0.00 -0.01 37 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 -0.46 -0.43 0.47 -0.33 -0.31 0.34 40 1 0.00 0.00 -0.00 0.31 0.31 -0.36 -0.45 -0.45 0.51 41 1 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.03 -0.00 42 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.00 0.02 43 1 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.00 44 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.00 0.00 0.01 45 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 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 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Molecular mass: 222.25188 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3587.669409 5796.903840 7646.240903 X 0.999969 0.006874 -0.003823 Y -0.006863 0.999973 0.002780 Z 0.003842 -0.002754 0.999989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02414 0.01494 0.01133 Rotational constants (GHZ): 0.50304 0.31133 0.23603 Zero-point vibrational energy 1143887.6 (Joules/Mol) 273.39569 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.21 45.22 65.30 84.00 94.75 (Kelvin) 121.51 126.25 148.70 188.41 219.79 256.45 271.94 309.00 315.96 325.99 330.95 339.91 354.03 356.66 380.95 384.62 410.77 451.31 457.05 506.36 533.89 557.01 583.57 608.15 664.09 706.25 843.66 858.39 932.05 1014.44 1056.82 1128.92 1162.08 1176.59 1255.70 1302.89 1320.66 1328.53 1349.16 1350.10 1384.93 1395.47 1398.00 1418.91 1444.20 1451.00 1477.80 1492.07 1515.76 1517.94 1528.82 1565.51 1595.14 1614.22 1628.48 1651.87 1672.88 1714.50 1723.64 1730.79 1755.54 1837.21 1859.89 1875.04 1890.05 1925.89 1928.95 1931.36 1942.24 1961.91 1967.04 1982.43 1995.62 2018.84 2052.66 2055.06 2057.22 2065.96 2070.16 2074.85 2084.40 2086.21 2146.71 2175.57 2181.35 2186.34 2190.45 2192.10 2195.82 2200.50 2201.94 2205.00 2207.05 2209.81 2213.47 2216.92 2219.52 2230.94 2414.15 4288.15 4305.54 4310.41 4314.61 4332.33 4336.04 4360.94 4366.24 4366.63 4373.66 4373.79 4377.54 4378.34 4384.58 4421.22 4448.82 4450.89 4452.83 4461.85 4463.06 4467.11 4469.29 4470.99 4473.99 4477.09 4479.50 4480.72 4493.06 4494.37 4512.38 4523.00 Zero-point correction= 0.435684 (Hartree/Particle) Thermal correction to Energy= 0.457387 Thermal correction to Enthalpy= 0.458331 Thermal correction to Gibbs Free Energy= 0.384955 Sum of electronic and zero-point Energies= -614.689515 Sum of electronic and thermal Energies= -614.667812 Sum of electronic and thermal Enthalpies= -614.666868 Sum of electronic and thermal Free Energies= -614.740244 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 287.014 79.719 154.433 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.099 Rotational 0.889 2.981 33.430 Vibrational 285.237 73.758 78.904 Vibration 1 0.593 1.984 5.970 Vibration 2 0.594 1.983 5.737 Vibration 3 0.595 1.979 5.009 Vibration 4 0.596 1.974 4.511 Vibration 5 0.597 1.971 4.274 Vibration 6 0.601 1.960 3.785 Vibration 7 0.601 1.958 3.710 Vibration 8 0.605 1.947 3.390 Vibration 9 0.612 1.922 2.932 Vibration 10 0.619 1.900 2.638 Vibration 11 0.629 1.869 2.347 Vibration 12 0.633 1.855 2.238 Vibration 13 0.645 1.818 2.003 Vibration 14 0.647 1.811 1.962 Vibration 15 0.650 1.801 1.906 Vibration 16 0.652 1.795 1.879 Vibration 17 0.655 1.785 1.831 Vibration 18 0.661 1.769 1.759 Vibration 19 0.662 1.766 1.746 Vibration 20 0.671 1.738 1.630 Vibration 21 0.672 1.733 1.613 Vibration 22 0.683 1.701 1.501 Vibration 23 0.702 1.648 1.343 Vibration 24 0.704 1.640 1.322 Vibration 25 0.728 1.571 1.158 Vibration 26 0.743 1.532 1.075 Vibration 27 0.756 1.498 1.011 Vibration 28 0.771 1.458 0.942 Vibration 29 0.785 1.421 0.883 Vibration 30 0.819 1.335 0.762 Vibration 31 0.847 1.270 0.681 Vibration 32 0.943 1.061 0.474 Vibration 33 0.954 1.039 0.456 Q Log10(Q) Ln(Q) Total Bot 0.857650-177 -177.066690 -407.711121 Total V=0 0.215652D+24 23.333754 53.727954 Vib (Bot) 0.145886-191 -191.835986 -441.718682 Vib (Bot) 1 0.740850D+01 0.869731 2.002629 Vib (Bot) 2 0.658653D+01 0.818656 1.885026 Vib (Bot) 3 0.455642D+01 0.658623 1.516536 Vib (Bot) 4 0.353781D+01 0.548735 1.263508 Vib (Bot) 5 0.313341D+01 0.496018 1.142123 Vib (Bot) 6 0.243685D+01 0.386829 0.890707 Vib (Bot) 7 0.234407D+01 0.369971 0.851891 Vib (Bot) 8 0.198445D+01 0.297640 0.685341 Vib (Bot) 9 0.155646D+01 0.192137 0.442412 Vib (Bot) 10 0.132631D+01 0.122644 0.282398 Vib (Bot) 11 0.112751D+01 0.052119 0.120009 Vib (Bot) 12 0.105929D+01 0.025014 0.057597 Vib (Bot) 13 0.923032D+00 -0.034783 -0.080091 Vib (Bot) 14 0.900890D+00 -0.045328 -0.104372 Vib (Bot) 15 0.870582D+00 -0.060190 -0.138594 Vib (Bot) 16 0.856255D+00 -0.067397 -0.155187 Vib (Bot) 17 0.831394D+00 -0.080193 -0.184652 Vib (Bot) 18 0.794649D+00 -0.099825 -0.229855 Vib (Bot) 19 0.788101D+00 -0.103418 -0.238129 Vib (Bot) 20 0.731831D+00 -0.135589 -0.312206 Vib (Bot) 21 0.723928D+00 -0.140305 -0.323064 Vib (Bot) 22 0.671456D+00 -0.172982 -0.398306 Vib (Bot) 23 0.601534D+00 -0.220740 -0.508272 Vib (Bot) 24 0.592583D+00 -0.227251 -0.523264 Vib (Bot) 25 0.523583D+00 -0.281014 -0.647060 Vib (Bot) 26 0.490265D+00 -0.309569 -0.712810 Vib (Bot) 27 0.464676D+00 -0.332850 -0.766415 Vib (Bot) 28 0.437623D+00 -0.358900 -0.826397 Vib (Bot) 29 0.414559D+00 -0.382414 -0.880540 Vib (Bot) 30 0.368027D+00 -0.434120 -0.999599 Vib (Bot) 31 0.337522D+00 -0.471698 -1.086125 Vib (Bot) 32 0.258209D+00 -0.588029 -1.353986 Vib (Bot) 33 0.251151D+00 -0.600065 -1.381701 Vib (V=0) 0.366824D+09 8.564458 19.720394 Vib (V=0) 1 0.792536D+01 0.899019 2.070067 Vib (V=0) 2 0.710548D+01 0.851593 1.960866 Vib (V=0) 3 0.508377D+01 0.706186 1.626053 Vib (V=0) 4 0.407297D+01 0.609911 1.404372 Vib (V=0) 5 0.367305D+01 0.565027 1.301024 Vib (V=0) 6 0.298762D+01 0.475325 1.094476 Vib (V=0) 7 0.289681D+01 0.461920 1.063609 Vib (V=0) 8 0.254647D+01 0.405938 0.934708 Vib (V=0) 9 0.213480D+01 0.329356 0.758371 Vib (V=0) 10 0.191742D+01 0.282718 0.650982 Vib (V=0) 11 0.173340D+01 0.238898 0.550084 Vib (V=0) 12 0.167136D+01 0.223071 0.513639 Vib (V=0) 13 0.154976D+01 0.190263 0.438098 Vib (V=0) 14 0.153034D+01 0.184788 0.425491 Vib (V=0) 15 0.150395D+01 0.177233 0.408094 Vib (V=0) 16 0.149155D+01 0.173638 0.399816 Vib (V=0) 17 0.147016D+01 0.167365 0.385373 Vib (V=0) 18 0.143886D+01 0.158020 0.363854 Vib (V=0) 19 0.143333D+01 0.156346 0.360000 Vib (V=0) 20 0.138633D+01 0.141866 0.326658 Vib (V=0) 21 0.137981D+01 0.139820 0.321948 Vib (V=0) 22 0.133717D+01 0.126187 0.290555 Vib (V=0) 23 0.128220D+01 0.107957 0.248581 Vib (V=0) 24 0.127534D+01 0.105627 0.243214 Vib (V=0) 25 0.122397D+01 0.087772 0.202103 Vib (V=0) 26 0.120026D+01 0.079274 0.182535 Vib (V=0) 27 0.118259D+01 0.072833 0.167704 Vib (V=0) 28 0.116447D+01 0.066127 0.152262 Vib (V=0) 29 0.114951D+01 0.060512 0.139333 Vib (V=0) 30 0.112084D+01 0.049544 0.114080 Vib (V=0) 31 0.110326D+01 0.042677 0.098268 Vib (V=0) 32 0.106274D+01 0.026425 0.060847 Vib (V=0) 33 0.105953D+01 0.025114 0.057828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130233D+09 8.114722 18.684838 Rotational 0.451413D+07 6.654574 15.322723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002242 -0.000004875 0.000005380 2 6 0.000002257 0.000009347 -0.000004313 3 6 -0.000003287 -0.000006764 0.000004845 4 6 -0.000019265 -0.000004358 0.000004160 5 6 0.000029620 0.000011564 -0.000009889 6 5 0.000004917 0.000009540 0.000011846 7 6 -0.000009211 -0.000006741 -0.000006128 8 6 -0.000003088 0.000001138 0.000006627 9 1 0.000008676 -0.000003979 -0.000001845 10 1 -0.000002576 -0.000002009 0.000000461 11 1 0.000002491 -0.000001791 -0.000004630 12 6 0.000003646 0.000004854 -0.000005425 13 6 -0.000004641 -0.000002122 -0.000002973 14 1 0.000001124 -0.000001004 -0.000000809 15 1 -0.000000760 -0.000000010 -0.000003076 16 1 0.000004884 0.000000646 0.000000670 17 6 0.000016569 -0.000003824 0.000006578 18 1 -0.000001736 0.000001594 -0.000000312 19 1 -0.000006861 0.000005231 -0.000000479 20 1 -0.000002150 0.000003556 -0.000003553 21 1 0.000000928 -0.000003059 -0.000001134 22 1 -0.000004807 0.000001746 0.000004655 23 6 -0.000021570 0.000001339 0.000007930 24 6 -0.000008491 -0.000007817 0.000001322 25 1 0.000005629 -0.000000896 -0.000001494 26 1 0.000003660 0.000001171 -0.000001382 27 1 0.000002707 -0.000000809 -0.000000487 28 6 0.000017111 0.000010081 0.000000806 29 6 -0.000007464 0.000001095 -0.000004634 30 1 -0.000002775 -0.000000603 0.000002167 31 1 0.000000169 -0.000000647 0.000001480 32 1 0.000004290 -0.000004370 0.000000363 33 6 0.000002650 -0.000001083 -0.000003774 34 1 -0.000002338 -0.000000850 0.000001123 35 1 -0.000004065 0.000000343 -0.000000228 36 1 -0.000003169 0.000000743 0.000004058 37 1 -0.000002959 -0.000005548 -0.000002421 38 1 0.000002272 0.000001742 0.000004224 39 1 -0.000003165 -0.000007723 0.000001874 40 1 0.000001733 0.000003019 -0.000006073 41 1 0.000000012 0.000000260 -0.000002284 42 1 0.000002104 0.000001232 -0.000001729 43 1 -0.000000406 -0.000001056 0.000001680 44 1 -0.000002084 -0.000001653 0.000001095 45 1 -0.000001390 0.000000833 -0.000000843 46 1 -0.000000795 0.000001123 -0.000002125 47 1 -0.000000639 0.000001392 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029620 RMS 0.000005699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029533 RMS 0.000004516 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 --- 0.00171 0.00196 0.00212 0.00240 0.00248 Eigenvalues --- 0.00254 0.00302 0.00316 0.00354 0.00369 Eigenvalues --- 0.00385 0.00401 0.00687 0.01061 0.01725 Eigenvalues --- 0.02054 0.02359 0.03016 0.03250 0.03434 Eigenvalues --- 0.03582 0.03665 0.03783 0.03911 0.04038 Eigenvalues --- 0.04068 0.04196 0.04338 0.04380 0.04385 Eigenvalues --- 0.04440 0.04515 0.04669 0.04720 0.04756 Eigenvalues --- 0.04756 0.04767 0.04775 0.04791 0.04819 Eigenvalues --- 0.04835 0.04840 0.04888 0.04956 0.05025 Eigenvalues --- 0.05091 0.05154 0.05578 0.07179 0.08449 Eigenvalues --- 0.10081 0.10462 0.11046 0.11958 0.12066 Eigenvalues --- 0.12276 0.12310 0.12365 0.12628 0.12690 Eigenvalues --- 0.12723 0.12760 0.13133 0.13307 0.13443 Eigenvalues --- 0.13641 0.13843 0.14027 0.14177 0.14409 Eigenvalues --- 0.14582 0.14936 0.15108 0.15235 0.15325 Eigenvalues --- 0.15489 0.16087 0.16316 0.16976 0.17921 Eigenvalues --- 0.17965 0.18438 0.18740 0.18888 0.19132 Eigenvalues --- 0.19697 0.20792 0.20895 0.23236 0.24879 Eigenvalues --- 0.26342 0.27146 0.27305 0.27768 0.28242 Eigenvalues --- 0.28474 0.28702 0.29269 0.29701 0.29896 Eigenvalues --- 0.30067 0.30973 0.31714 0.31957 0.32084 Eigenvalues --- 0.32515 0.32663 0.32851 0.33015 0.33149 Eigenvalues --- 0.33233 0.33289 0.33400 0.33474 0.33475 Eigenvalues --- 0.33483 0.33564 0.33581 0.33616 0.33692 Eigenvalues --- 0.33766 0.33840 0.33864 0.34008 0.34016 Eigenvalues --- 0.34459 0.34493 0.34558 0.34621 0.34665 Eigenvalues --- 0.34882 0.34901 0.35768 0.36387 0.58963 Angle between quadratic step and forces= 70.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068348 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89535 0.00000 0.00000 0.00001 0.00001 2.89536 R2 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 R3 2.07309 -0.00000 0.00000 -0.00001 -0.00001 2.07309 R4 2.07306 -0.00000 0.00000 -0.00000 -0.00000 2.07306 R5 2.89453 0.00000 0.00000 0.00001 0.00001 2.89454 R6 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07469 R7 2.07475 -0.00000 0.00000 -0.00001 -0.00001 2.07474 R8 2.84514 -0.00000 0.00000 0.00001 0.00001 2.84515 R9 2.08379 0.00000 0.00000 -0.00000 -0.00000 2.08378 R10 2.08381 -0.00000 0.00000 -0.00001 -0.00001 2.08380 R11 2.54984 0.00000 0.00000 0.00002 0.00002 2.54986 R12 2.06235 -0.00000 0.00000 -0.00001 -0.00001 2.06234 R13 2.94672 -0.00000 0.00000 -0.00001 -0.00001 2.94671 R14 2.06150 -0.00001 0.00000 -0.00002 -0.00002 2.06148 R15 3.03158 0.00001 0.00000 0.00007 0.00007 3.03164 R16 3.03680 -0.00001 0.00000 -0.00005 -0.00005 3.03675 R17 2.92274 -0.00001 0.00000 -0.00002 -0.00002 2.92273 R18 2.95281 0.00001 0.00000 0.00000 0.00000 2.95282 R19 2.08127 0.00000 0.00000 0.00000 0.00000 2.08127 R20 2.07196 -0.00000 0.00000 -0.00001 -0.00001 2.07195 R21 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R22 2.07073 -0.00000 0.00000 0.00000 0.00000 2.07073 R23 2.90653 0.00000 0.00000 0.00001 0.00001 2.90654 R24 2.90806 -0.00000 0.00000 0.00001 0.00001 2.90807 R25 2.08073 -0.00000 0.00000 -0.00001 -0.00001 2.08072 R26 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R27 2.07560 -0.00000 0.00000 -0.00000 -0.00000 2.07560 R28 2.06803 -0.00000 0.00000 -0.00001 -0.00001 2.06803 R29 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 R30 2.07056 -0.00001 0.00000 -0.00002 -0.00002 2.07053 R31 2.07475 -0.00000 0.00000 -0.00001 -0.00001 2.07473 R32 2.93143 0.00001 0.00000 0.00003 0.00003 2.93146 R33 2.95647 -0.00000 0.00000 -0.00003 -0.00003 2.95644 R34 2.08033 -0.00000 0.00000 -0.00001 -0.00001 2.08032 R35 2.07099 0.00000 0.00000 -0.00000 -0.00000 2.07099 R36 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R37 2.07072 0.00000 0.00000 0.00001 0.00001 2.07073 R38 2.90338 0.00000 0.00000 0.00002 0.00002 2.90340 R39 2.90577 -0.00000 0.00000 -0.00003 -0.00003 2.90574 R40 2.08320 -0.00000 0.00000 -0.00002 -0.00002 2.08319 R41 2.07302 0.00000 0.00000 0.00000 0.00000 2.07302 R42 2.07090 -0.00000 0.00000 -0.00001 -0.00001 2.07089 R43 2.07463 0.00000 0.00000 0.00001 0.00001 2.07464 R44 2.07314 -0.00000 0.00000 -0.00000 -0.00000 2.07314 R45 2.06988 -0.00000 0.00000 -0.00000 -0.00000 2.06988 R46 2.07023 -0.00000 0.00000 -0.00001 -0.00001 2.07022 A1 1.94164 -0.00000 0.00000 -0.00001 -0.00001 1.94163 A2 1.94203 -0.00000 0.00000 -0.00002 -0.00002 1.94202 A3 1.94231 -0.00000 0.00000 -0.00001 -0.00001 1.94229 A4 1.87899 0.00000 0.00000 0.00001 0.00001 1.87900 A5 1.87904 0.00000 0.00000 0.00001 0.00001 1.87905 A6 1.87674 0.00000 0.00000 0.00002 0.00002 1.87676 A7 1.96377 -0.00000 0.00000 -0.00000 -0.00000 1.96377 A8 1.91133 -0.00000 0.00000 -0.00001 -0.00001 1.91132 A9 1.91220 0.00000 0.00000 -0.00000 -0.00000 1.91220 A10 1.91016 0.00000 0.00000 0.00000 0.00000 1.91017 A11 1.90889 -0.00000 0.00000 -0.00002 -0.00002 1.90888 A12 1.85426 0.00000 0.00000 0.00003 0.00003 1.85429 A13 2.04138 -0.00001 0.00000 -0.00006 -0.00006 2.04132 A14 1.91032 0.00000 0.00000 0.00001 0.00001 1.91032 A15 1.91092 0.00000 0.00000 -0.00000 -0.00000 1.91091 A16 1.88120 0.00000 0.00000 -0.00000 -0.00000 1.88120 A17 1.88709 0.00000 0.00000 0.00004 0.00004 1.88712 A18 1.81989 -0.00000 0.00000 0.00003 0.00003 1.81993 A19 2.22936 -0.00001 0.00000 -0.00003 -0.00003 2.22933 A20 1.98254 0.00001 0.00000 0.00007 0.00007 1.98261 A21 2.07117 -0.00000 0.00000 -0.00003 -0.00003 2.07113 A22 2.17541 -0.00003 0.00000 -0.00026 -0.00027 2.17515 A23 2.02857 0.00001 0.00000 0.00004 0.00004 2.02862 A24 2.07789 0.00002 0.00000 0.00020 0.00020 2.07809 A25 2.10970 -0.00001 0.00000 -0.00007 -0.00007 2.10963 A26 2.08620 0.00001 0.00000 0.00009 0.00009 2.08629 A27 2.08575 0.00000 0.00000 -0.00003 -0.00003 2.08573 A28 1.93740 0.00000 0.00000 -0.00002 -0.00002 1.93738 A29 1.93562 -0.00001 0.00000 -0.00004 -0.00004 1.93558 A30 1.92025 0.00000 0.00000 -0.00001 -0.00001 1.92024 A31 1.96059 0.00001 0.00000 0.00009 0.00009 1.96069 A32 1.86390 -0.00001 0.00000 -0.00006 -0.00006 1.86384 A33 1.84213 0.00000 0.00000 0.00003 0.00003 1.84216 A34 1.94462 -0.00001 0.00000 -0.00010 -0.00010 1.94452 A35 1.95112 0.00001 0.00000 0.00005 0.00005 1.95117 A36 1.95066 -0.00000 0.00000 -0.00002 -0.00002 1.95064 A37 1.87135 0.00000 0.00000 0.00002 0.00002 1.87137 A38 1.86539 0.00001 0.00000 0.00006 0.00006 1.86545 A39 1.87613 -0.00000 0.00000 -0.00001 -0.00001 1.87612 A40 1.97255 0.00000 0.00000 0.00002 0.00002 1.97257 A41 1.93959 -0.00001 0.00000 -0.00004 -0.00004 1.93955 A42 1.88451 0.00000 0.00000 0.00002 0.00002 1.88453 A43 1.90670 0.00001 0.00000 0.00005 0.00005 1.90674 A44 1.87264 -0.00000 0.00000 -0.00002 -0.00002 1.87261 A45 1.88453 -0.00000 0.00000 -0.00002 -0.00002 1.88452 A46 1.92886 0.00000 0.00000 0.00000 0.00000 1.92886 A47 1.93599 0.00000 0.00000 0.00004 0.00004 1.93603 A48 1.96263 -0.00001 0.00000 -0.00006 -0.00006 1.96257 A49 1.87661 -0.00000 0.00000 -0.00001 -0.00001 1.87660 A50 1.87437 0.00000 0.00000 0.00001 0.00001 1.87438 A51 1.88202 0.00000 0.00000 0.00001 0.00001 1.88203 A52 1.93811 -0.00000 0.00000 -0.00002 -0.00002 1.93809 A53 1.96285 -0.00001 0.00000 -0.00005 -0.00005 1.96280 A54 1.93085 -0.00000 0.00000 -0.00001 -0.00001 1.93083 A55 1.88070 0.00001 0.00000 0.00003 0.00003 1.88073 A56 1.87803 0.00000 0.00000 0.00001 0.00001 1.87804 A57 1.86971 0.00001 0.00000 0.00005 0.00005 1.86977 A58 1.90551 -0.00002 0.00000 -0.00015 -0.00015 1.90537 A59 2.05881 0.00001 0.00000 0.00007 0.00007 2.05887 A60 1.88781 0.00000 0.00000 0.00004 0.00004 1.88785 A61 1.92996 0.00001 0.00000 0.00003 0.00003 1.92999 A62 1.84601 0.00000 0.00000 0.00003 0.00003 1.84604 A63 1.82209 -0.00001 0.00000 -0.00001 -0.00001 1.82208 A64 1.94750 0.00001 0.00000 0.00006 0.00006 1.94756 A65 1.93164 0.00000 0.00000 0.00003 0.00003 1.93166 A66 1.96469 0.00000 0.00000 -0.00001 -0.00001 1.96469 A67 1.87106 -0.00000 0.00000 -0.00003 -0.00003 1.87103 A68 1.87017 -0.00000 0.00000 -0.00003 -0.00003 1.87014 A69 1.87434 -0.00000 0.00000 -0.00003 -0.00003 1.87431 A70 1.95560 -0.00001 0.00000 -0.00014 -0.00014 1.95546 A71 2.02135 0.00001 0.00000 0.00001 0.00001 2.02136 A72 1.83717 -0.00000 0.00000 0.00001 0.00001 1.83718 A73 1.91516 -0.00000 0.00000 -0.00002 -0.00002 1.91514 A74 1.86592 0.00000 0.00000 0.00007 0.00007 1.86600 A75 1.85784 0.00000 0.00000 0.00009 0.00009 1.85792 A76 1.93489 0.00000 0.00000 0.00006 0.00006 1.93495 A77 1.94894 0.00000 0.00000 0.00002 0.00002 1.94896 A78 1.94291 -0.00001 0.00000 -0.00010 -0.00010 1.94281 A79 1.88092 -0.00000 0.00000 0.00001 0.00001 1.88093 A80 1.87274 0.00000 0.00000 -0.00000 -0.00000 1.87274 A81 1.88024 0.00000 0.00000 0.00002 0.00002 1.88026 A82 1.91861 -0.00000 0.00000 -0.00000 -0.00000 1.91861 A83 1.94858 -0.00001 0.00000 -0.00006 -0.00006 1.94853 A84 1.96050 0.00000 0.00000 0.00004 0.00004 1.96055 A85 1.87436 0.00000 0.00000 -0.00001 -0.00001 1.87436 A86 1.87319 -0.00000 0.00000 0.00001 0.00001 1.87320 A87 1.88496 0.00000 0.00000 0.00001 0.00001 1.88497 D1 -3.14035 -0.00000 0.00000 0.00001 0.00001 -3.14035 D2 -1.01190 -0.00000 0.00000 0.00000 0.00000 -1.01190 D3 1.01539 0.00000 0.00000 0.00003 0.00003 1.01542 D4 -1.04524 -0.00000 0.00000 0.00000 0.00000 -1.04524 D5 1.08321 -0.00000 0.00000 0.00000 0.00000 1.08321 D6 3.11050 0.00000 0.00000 0.00003 0.00003 3.11053 D7 1.04747 -0.00000 0.00000 0.00001 0.00001 1.04747 D8 -3.10727 -0.00000 0.00000 0.00000 0.00000 -3.10726 D9 -1.07998 0.00000 0.00000 0.00003 0.00003 -1.07995 D10 -3.13103 0.00000 0.00000 0.00007 0.00007 -3.13097 D11 -0.98610 -0.00000 0.00000 0.00003 0.00003 -0.98608 D12 0.99875 0.00000 0.00000 0.00007 0.00007 0.99882 D13 1.02304 0.00000 0.00000 0.00008 0.00008 1.02311 D14 -3.11522 -0.00000 0.00000 0.00003 0.00003 -3.11518 D15 -1.13036 0.00000 0.00000 0.00008 0.00008 -1.13028 D16 -1.00171 0.00000 0.00000 0.00005 0.00005 -1.00166 D17 1.14322 -0.00000 0.00000 0.00001 0.00001 1.14323 D18 3.12807 0.00000 0.00000 0.00005 0.00005 3.12812 D19 -0.03465 0.00000 0.00000 -0.00005 -0.00005 -0.03469 D20 3.12377 -0.00000 0.00000 -0.00008 -0.00008 3.12370 D21 -2.19450 0.00000 0.00000 -0.00001 -0.00001 -2.19451 D22 0.96392 0.00000 0.00000 -0.00004 -0.00004 0.96388 D23 2.13091 -0.00000 0.00000 -0.00007 -0.00007 2.13084 D24 -0.99386 -0.00000 0.00000 -0.00010 -0.00010 -0.99396 D25 -3.08586 0.00000 0.00000 0.00037 0.00037 -3.08549 D26 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 D27 0.03816 0.00000 0.00000 0.00041 0.00041 0.03857 D28 3.12404 0.00000 0.00000 -0.00001 -0.00001 3.12403 D29 -0.32123 -0.00001 0.00000 -0.00116 -0.00116 -0.32239 D30 2.88002 -0.00000 0.00000 -0.00110 -0.00110 2.87893 D31 2.87754 -0.00000 0.00000 -0.00073 -0.00073 2.87681 D32 -0.20440 0.00000 0.00000 -0.00066 -0.00066 -0.20506 D33 2.14881 -0.00001 0.00000 -0.00020 -0.00020 2.14861 D34 -1.94194 0.00000 0.00000 -0.00012 -0.00012 -1.94206 D35 0.08950 0.00000 0.00000 -0.00011 -0.00011 0.08939 D36 -1.05242 -0.00001 0.00000 -0.00026 -0.00026 -1.05268 D37 1.14001 -0.00000 0.00000 -0.00018 -0.00018 1.13983 D38 -3.11173 -0.00000 0.00000 -0.00017 -0.00017 -3.11190 D39 1.14143 -0.00000 0.00000 0.00021 0.00021 1.14165 D40 -1.08033 -0.00000 0.00000 0.00026 0.00026 -1.08007 D41 -3.14091 -0.00000 0.00000 0.00019 0.00019 -3.14071 D42 -1.94133 0.00000 0.00000 0.00028 0.00028 -1.94105 D43 2.12010 0.00000 0.00000 0.00032 0.00032 2.12042 D44 0.05952 0.00000 0.00000 0.00026 0.00026 0.05977 D45 -0.91045 -0.00000 0.00000 -0.00009 -0.00009 -0.91053 D46 1.18315 -0.00000 0.00000 -0.00009 -0.00009 1.18305 D47 -2.99614 -0.00000 0.00000 -0.00008 -0.00008 -2.99622 D48 -3.08885 0.00000 0.00000 -0.00009 -0.00009 -3.08894 D49 -0.99526 0.00000 0.00000 -0.00010 -0.00010 -0.99536 D50 1.10864 0.00000 0.00000 -0.00009 -0.00009 1.10855 D51 1.18276 -0.00000 0.00000 -0.00014 -0.00014 1.18262 D52 -3.00683 -0.00000 0.00000 -0.00015 -0.00015 -3.00698 D53 -0.90293 -0.00000 0.00000 -0.00014 -0.00014 -0.90307 D54 -3.06198 -0.00000 0.00000 0.00004 0.00004 -3.06194 D55 1.07025 -0.00001 0.00000 -0.00000 -0.00000 1.07025 D56 -0.99349 -0.00000 0.00000 0.00003 0.00003 -0.99346 D57 -0.88260 0.00000 0.00000 0.00006 0.00006 -0.88254 D58 -3.03355 -0.00000 0.00000 0.00002 0.00002 -3.03353 D59 1.18589 0.00000 0.00000 0.00005 0.00005 1.18595 D60 1.14213 0.00000 0.00000 0.00006 0.00006 1.14218 D61 -1.00882 -0.00000 0.00000 0.00001 0.00001 -1.00881 D62 -3.07256 0.00000 0.00000 0.00005 0.00005 -3.07252 D63 -3.08253 0.00000 0.00000 0.00004 0.00004 -3.08249 D64 -1.00283 0.00000 0.00000 0.00006 0.00006 -1.00277 D65 1.10631 0.00000 0.00000 0.00006 0.00006 1.10637 D66 -0.91348 -0.00000 0.00000 0.00004 0.00004 -0.91344 D67 1.16622 -0.00000 0.00000 0.00006 0.00006 1.16628 D68 -3.00783 -0.00000 0.00000 0.00006 0.00006 -3.00778 D69 1.12527 -0.00000 0.00000 0.00003 0.00003 1.12530 D70 -3.07821 -0.00000 0.00000 0.00004 0.00004 -3.07816 D71 -0.96908 -0.00000 0.00000 0.00004 0.00004 -0.96903 D72 -3.10698 0.00000 0.00000 0.00014 0.00014 -3.10684 D73 -0.99789 0.00000 0.00000 0.00013 0.00013 -0.99776 D74 1.09207 0.00000 0.00000 0.00016 0.00016 1.09222 D75 0.98794 -0.00000 0.00000 0.00012 0.00012 0.98806 D76 3.09704 -0.00000 0.00000 0.00010 0.00010 3.09714 D77 -1.09619 -0.00000 0.00000 0.00013 0.00013 -1.09606 D78 -1.04326 -0.00000 0.00000 0.00013 0.00013 -1.04313 D79 1.06584 -0.00000 0.00000 0.00012 0.00012 1.06596 D80 -3.12739 0.00000 0.00000 0.00014 0.00014 -3.12725 D81 1.07962 -0.00000 0.00000 0.00003 0.00003 1.07965 D82 -3.12154 -0.00000 0.00000 0.00005 0.00005 -3.12149 D83 -1.02389 -0.00000 0.00000 0.00002 0.00002 -1.02387 D84 -2.91084 0.00000 0.00000 0.00002 0.00002 -2.91082 D85 -0.82881 0.00000 0.00000 0.00005 0.00005 -0.82877 D86 1.26884 0.00000 0.00000 0.00002 0.00002 1.26885 D87 -0.94807 -0.00000 0.00000 0.00004 0.00004 -0.94803 D88 1.13395 0.00000 0.00000 0.00006 0.00006 1.13402 D89 -3.05158 0.00000 0.00000 0.00004 0.00004 -3.05155 D90 -1.07524 -0.00000 0.00000 0.00012 0.00012 -1.07512 D91 1.13971 -0.00001 0.00000 -0.00002 -0.00002 1.13969 D92 -3.09695 -0.00000 0.00000 0.00010 0.00010 -3.09685 D93 2.99793 0.00001 0.00000 0.00025 0.00025 2.99818 D94 -1.07031 0.00000 0.00000 0.00010 0.00010 -1.07020 D95 0.97622 0.00001 0.00000 0.00022 0.00022 0.97644 D96 1.01990 0.00000 0.00000 0.00021 0.00021 1.02011 D97 -3.04834 -0.00000 0.00000 0.00006 0.00006 -3.04827 D98 -1.00181 0.00000 0.00000 0.00018 0.00018 -1.00163 D99 -3.02042 0.00000 0.00000 -0.00006 -0.00006 -3.02048 D100 -0.92279 0.00000 0.00000 0.00000 0.00000 -0.92279 D101 1.17947 0.00000 0.00000 -0.00003 -0.00003 1.17944 D102 0.99176 -0.00000 0.00000 0.00005 0.00005 0.99181 D103 3.08939 0.00000 0.00000 0.00012 0.00012 3.08950 D104 -1.09153 0.00000 0.00000 0.00008 0.00008 -1.09145 D105 -1.01623 -0.00000 0.00000 -0.00008 -0.00008 -1.01631 D106 1.08140 -0.00000 0.00000 -0.00001 -0.00001 1.08139 D107 -3.09952 -0.00000 0.00000 -0.00005 -0.00005 -3.09957 D108 2.99135 0.00000 0.00000 0.00022 0.00022 2.99156 D109 -1.21357 0.00000 0.00000 0.00017 0.00017 -1.21340 D110 0.90690 0.00000 0.00000 0.00017 0.00017 0.90707 D111 -1.05676 -0.00000 0.00000 0.00002 0.00002 -1.05675 D112 1.02150 -0.00000 0.00000 -0.00003 -0.00003 1.02148 D113 -3.14121 -0.00000 0.00000 -0.00002 -0.00002 -3.14124 D114 0.95637 0.00000 0.00000 0.00014 0.00014 0.95651 D115 3.03464 -0.00000 0.00000 0.00009 0.00009 3.03473 D116 -1.12808 0.00000 0.00000 0.00010 0.00010 -1.12798 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-2.764452D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,45) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,46) 1.097 -DE/DX = 0.0 ! ! R4 R(1,47) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R6 R(2,43) 1.0979 -DE/DX = 0.0 ! ! R7 R(2,44) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5056 -DE/DX = 0.0 ! ! R9 R(3,41) 1.1027 -DE/DX = 0.0 ! ! R10 R(3,42) 1.1027 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3493 -DE/DX = 0.0 ! ! R12 R(4,40) 1.0913 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5593 -DE/DX = 0.0 ! ! R14 R(5,39) 1.0909 -DE/DX = 0.0 ! ! R15 R(6,7) 1.6043 -DE/DX = 0.0 ! ! R16 R(6,23) 1.607 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5466 -DE/DX = 0.0 ! ! R18 R(7,12) 1.5626 -DE/DX = 0.0 ! ! R19 R(7,22) 1.1014 -DE/DX = 0.0 ! ! R20 R(8,9) 1.0964 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0967 -DE/DX = 0.0 ! ! R22 R(8,11) 1.0958 -DE/DX = 0.0 ! ! R23 R(12,13) 1.5381 -DE/DX = 0.0 ! ! R24 R(12,17) 1.5389 -DE/DX = 0.0 ! ! R25 R(12,21) 1.1011 -DE/DX = 0.0 ! ! R26 R(13,14) 1.097 -DE/DX = 0.0 ! ! R27 R(13,15) 1.0984 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0944 -DE/DX = 0.0 ! ! R29 R(17,18) 1.0967 -DE/DX = 0.0 ! ! R30 R(17,19) 1.0957 -DE/DX = 0.0 ! ! R31 R(17,20) 1.0979 -DE/DX = 0.0 ! ! R32 R(23,24) 1.5513 -DE/DX = 0.0 ! ! R33 R(23,28) 1.5645 -DE/DX = 0.0 ! ! R34 R(23,38) 1.1009 -DE/DX = 0.0 ! ! R35 R(24,25) 1.0959 -DE/DX = 0.0 ! ! R36 R(24,26) 1.0989 -DE/DX = 0.0 ! ! R37 R(24,27) 1.0958 -DE/DX = 0.0 ! ! R38 R(28,29) 1.5364 -DE/DX = 0.0 ! ! R39 R(28,33) 1.5377 -DE/DX = 0.0 ! ! R40 R(28,37) 1.1024 -DE/DX = 0.0 ! ! R41 R(29,30) 1.097 -DE/DX = 0.0 ! ! R42 R(29,31) 1.0959 -DE/DX = 0.0 ! ! R43 R(29,32) 1.0979 -DE/DX = 0.0 ! ! R44 R(33,34) 1.0971 -DE/DX = 0.0 ! ! R45 R(33,35) 1.0953 -DE/DX = 0.0 ! ! R46 R(33,36) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,45) 111.2473 -DE/DX = 0.0 ! ! A2 A(2,1,46) 111.2693 -DE/DX = 0.0 ! ! A3 A(2,1,47) 111.2852 -DE/DX = 0.0 ! ! A4 A(45,1,46) 107.6589 -DE/DX = 0.0 ! ! A5 A(45,1,47) 107.6618 -DE/DX = 0.0 ! ! A6 A(46,1,47) 107.5302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5155 -DE/DX = 0.0 ! ! A8 A(1,2,43) 109.5108 -DE/DX = 0.0 ! ! A9 A(1,2,44) 109.5608 -DE/DX = 0.0 ! ! A10 A(3,2,43) 109.4445 -DE/DX = 0.0 ! ! A11 A(3,2,44) 109.3706 -DE/DX = 0.0 ! ! A12 A(43,2,44) 106.243 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.9591 -DE/DX = 0.0 ! ! A14 A(2,3,41) 109.4535 -DE/DX = 0.0 ! ! A15 A(2,3,42) 109.4872 -DE/DX = 0.0 ! ! A16 A(4,3,41) 107.7845 -DE/DX = 0.0 ! ! A17 A(4,3,42) 108.1242 -DE/DX = 0.0 ! ! A18 A(41,3,42) 104.2742 -DE/DX = 0.0 ! ! A19 A(3,4,5) 127.7312 -DE/DX = 0.0 ! ! A20 A(3,4,40) 113.5949 -DE/DX = 0.0 ! ! A21 A(5,4,40) 118.6673 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.6268 -DE/DX = 0.0 ! ! A23 A(4,5,39) 116.2311 -DE/DX = 0.0 ! ! A24 A(6,5,39) 119.0659 -DE/DX = 0.0 ! ! A25 A(5,6,7) 120.8732 -DE/DX = 0.0 ! ! A26 A(5,6,23) 119.5359 -DE/DX = 0.0 ! ! A27 A(7,6,23) 119.5033 -DE/DX = 0.0 ! ! A28 A(6,7,8) 111.0037 -DE/DX = 0.0 ! ! A29 A(6,7,12) 110.9003 -DE/DX = 0.0 ! ! A30 A(6,7,22) 110.0219 -DE/DX = 0.0 ! ! A31 A(8,7,12) 112.3392 -DE/DX = 0.0 ! ! A32 A(8,7,22) 106.7901 -DE/DX = 0.0 ! ! A33 A(12,7,22) 105.548 -DE/DX = 0.0 ! ! A34 A(7,8,9) 111.4129 -DE/DX = 0.0 ! ! A35 A(7,8,10) 111.7939 -DE/DX = 0.0 ! ! A36 A(7,8,11) 111.7633 -DE/DX = 0.0 ! ! A37 A(9,8,10) 107.2214 -DE/DX = 0.0 ! ! A38 A(9,8,11) 106.8824 -DE/DX = 0.0 ! ! A39 A(10,8,11) 107.4938 -DE/DX = 0.0 ! ! A40 A(7,12,13) 113.0197 -DE/DX = 0.0 ! ! A41 A(7,12,17) 111.1282 -DE/DX = 0.0 ! ! A42 A(7,12,21) 107.9753 -DE/DX = 0.0 ! ! A43 A(13,12,17) 109.2484 -DE/DX = 0.0 ! ! A44 A(13,12,21) 107.2927 -DE/DX = 0.0 ! ! A45 A(17,12,21) 107.9748 -DE/DX = 0.0 ! ! A46 A(12,13,14) 110.5157 -DE/DX = 0.0 ! ! A47 A(12,13,15) 110.9262 -DE/DX = 0.0 ! ! A48 A(12,13,16) 112.4471 -DE/DX = 0.0 ! ! A49 A(14,13,15) 107.5215 -DE/DX = 0.0 ! ! A50 A(14,13,16) 107.394 -DE/DX = 0.0 ! ! A51 A(15,13,16) 107.8321 -DE/DX = 0.0 ! ! A52 A(12,17,18) 111.0441 -DE/DX = 0.0 ! ! A53 A(12,17,19) 112.4602 -DE/DX = 0.0 ! ! A54 A(12,17,20) 110.6287 -DE/DX = 0.0 ! ! A55 A(18,17,19) 107.7577 -DE/DX = 0.0 ! ! A56 A(18,17,20) 107.6035 -DE/DX = 0.0 ! ! A57 A(19,17,20) 107.1298 -DE/DX = 0.0 ! ! A58 A(6,23,24) 109.1696 -DE/DX = 0.0 ! ! A59 A(6,23,28) 117.9646 -DE/DX = 0.0 ! ! A60 A(6,23,38) 108.1656 -DE/DX = 0.0 ! ! A61 A(24,23,28) 110.5803 -DE/DX = 0.0 ! ! A62 A(24,23,38) 105.7701 -DE/DX = 0.0 ! ! A63 A(28,23,38) 104.3976 -DE/DX = 0.0 ! ! A64 A(23,24,25) 111.5872 -DE/DX = 0.0 ! ! A65 A(23,24,26) 110.6762 -DE/DX = 0.0 ! ! A66 A(23,24,27) 112.5682 -DE/DX = 0.0 ! ! A67 A(25,24,26) 107.2022 -DE/DX = 0.0 ! ! A68 A(25,24,27) 107.151 -DE/DX = 0.0 ! ! A69 A(26,24,27) 107.39 -DE/DX = 0.0 ! ! A70 A(23,28,29) 112.0397 -DE/DX = 0.0 ! ! A71 A(23,28,33) 115.8156 -DE/DX = 0.0 ! ! A72 A(23,28,37) 105.2627 -DE/DX = 0.0 ! ! A73 A(29,28,33) 109.7294 -DE/DX = 0.0 ! ! A74 A(29,28,37) 106.9137 -DE/DX = 0.0 ! ! A75 A(33,28,37) 106.4511 -DE/DX = 0.0 ! ! A76 A(28,29,30) 110.8644 -DE/DX = 0.0 ! ! A77 A(28,29,31) 111.6671 -DE/DX = 0.0 ! ! A78 A(28,29,32) 111.3146 -DE/DX = 0.0 ! ! A79 A(30,29,31) 107.7692 -DE/DX = 0.0 ! ! A80 A(30,29,32) 107.3 -DE/DX = 0.0 ! ! A81 A(31,29,32) 107.7308 -DE/DX = 0.0 ! ! A82 A(28,33,34) 109.9285 -DE/DX = 0.0 ! ! A83 A(28,33,35) 111.6423 -DE/DX = 0.0 ! ! A84 A(28,33,36) 112.331 -DE/DX = 0.0 ! ! A85 A(34,33,35) 107.3927 -DE/DX = 0.0 ! ! A86 A(34,33,36) 107.3266 -DE/DX = 0.0 ! ! A87 A(35,33,36) 108.0011 -DE/DX = 0.0 ! ! D1 D(45,1,2,3) -179.9287 -DE/DX = 0.0 ! ! D2 D(45,1,2,43) -57.9775 -DE/DX = 0.0 ! ! D3 D(45,1,2,44) 58.179 -DE/DX = 0.0 ! ! D4 D(46,1,2,3) -59.8876 -DE/DX = 0.0 ! ! D5 D(46,1,2,43) 62.0636 -DE/DX = 0.0 ! ! D6 D(46,1,2,44) 178.2201 -DE/DX = 0.0 ! ! D7 D(47,1,2,3) 60.0159 -DE/DX = 0.0 ! ! D8 D(47,1,2,43) -178.033 -DE/DX = 0.0 ! ! D9 D(47,1,2,44) -61.8765 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.3912 -DE/DX = 0.0 ! ! D11 D(1,2,3,41) -56.4981 -DE/DX = 0.0 ! ! D12 D(1,2,3,42) 57.2282 -DE/DX = 0.0 ! ! D13 D(43,2,3,4) 58.6201 -DE/DX = 0.0 ! ! D14 D(43,2,3,41) -178.4868 -DE/DX = 0.0 ! ! D15 D(43,2,3,42) -64.7605 -DE/DX = 0.0 ! ! D16 D(44,2,3,4) -57.3911 -DE/DX = 0.0 ! ! D17 D(44,2,3,41) 65.502 -DE/DX = 0.0 ! ! D18 D(44,2,3,42) 179.2283 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.9877 -DE/DX = 0.0 ! ! D20 D(2,3,4,40) 178.9746 -DE/DX = 0.0 ! ! D21 D(41,3,4,5) -125.7362 -DE/DX = 0.0 ! ! D22 D(41,3,4,40) 55.226 -DE/DX = 0.0 ! ! D23 D(42,3,4,5) 122.0881 -DE/DX = 0.0 ! ! D24 D(42,3,4,40) -56.9496 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -176.7853 -DE/DX = 0.0 ! ! D26 D(3,4,5,39) -0.0012 -DE/DX = 0.0 ! ! D27 D(40,4,5,6) 2.2097 -DE/DX = 0.0 ! ! D28 D(40,4,5,39) 178.9937 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -18.4714 -DE/DX = 0.0 ! ! D30 D(4,5,6,23) 164.9504 -DE/DX = 0.0 ! ! D31 D(39,5,6,7) 164.8291 -DE/DX = 0.0 ! ! D32 D(39,5,6,23) -11.7491 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 123.1064 -DE/DX = 0.0 ! ! D34 D(5,6,7,12) -111.2719 -DE/DX = 0.0 ! ! D35 D(5,6,7,22) 5.1217 -DE/DX = 0.0 ! ! D36 D(23,6,7,8) -60.3143 -DE/DX = 0.0 ! ! D37 D(23,6,7,12) 65.3074 -DE/DX = 0.0 ! ! D38 D(23,6,7,22) -178.299 -DE/DX = 0.0 ! ! D39 D(5,6,23,24) 65.4117 -DE/DX = 0.0 ! ! D40 D(5,6,23,28) -61.8835 -DE/DX = 0.0 ! ! D41 D(5,6,23,38) -179.9497 -DE/DX = 0.0 ! ! D42 D(7,6,23,24) -111.2138 -DE/DX = 0.0 ! ! D43 D(7,6,23,28) 121.4909 -DE/DX = 0.0 ! ! D44 D(7,6,23,38) 3.4248 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) -52.1697 -DE/DX = 0.0 ! ! D46 D(6,7,8,10) 67.784 -DE/DX = 0.0 ! ! D47 D(6,7,8,11) -171.6708 -DE/DX = 0.0 ! ! D48 D(12,7,8,9) -176.9834 -DE/DX = 0.0 ! ! D49 D(12,7,8,10) -57.0298 -DE/DX = 0.0 ! ! D50 D(12,7,8,11) 63.5155 -DE/DX = 0.0 ! ! D51 D(22,7,8,9) 67.7591 -DE/DX = 0.0 ! ! D52 D(22,7,8,10) -172.2873 -DE/DX = 0.0 ! ! D53 D(22,7,8,11) -51.7421 -DE/DX = 0.0 ! ! D54 D(6,7,12,13) -175.4363 -DE/DX = 0.0 ! ! D55 D(6,7,12,17) 61.3208 -DE/DX = 0.0 ! ! D56 D(6,7,12,21) -56.9209 -DE/DX = 0.0 ! ! D57 D(8,7,12,13) -50.5658 -DE/DX = 0.0 ! ! D58 D(8,7,12,17) -173.8087 -DE/DX = 0.0 ! ! D59 D(8,7,12,21) 67.9497 -DE/DX = 0.0 ! ! D60 D(22,7,12,13) 65.4423 -DE/DX = 0.0 ! ! D61 D(22,7,12,17) -57.8005 -DE/DX = 0.0 ! ! D62 D(22,7,12,21) -176.0422 -DE/DX = 0.0 ! ! D63 D(7,12,13,14) -176.6135 -DE/DX = 0.0 ! ! D64 D(7,12,13,15) -57.4542 -DE/DX = 0.0 ! ! D65 D(7,12,13,16) 63.3902 -DE/DX = 0.0 ! ! D66 D(17,12,13,14) -52.3365 -DE/DX = 0.0 ! ! D67 D(17,12,13,15) 66.8228 -DE/DX = 0.0 ! ! D68 D(17,12,13,16) -172.3328 -DE/DX = 0.0 ! ! D69 D(21,12,13,14) 64.4749 -DE/DX = 0.0 ! ! D70 D(21,12,13,15) -176.3657 -DE/DX = 0.0 ! ! D71 D(21,12,13,16) -55.5214 -DE/DX = 0.0 ! ! D72 D(7,12,17,18) -178.0088 -DE/DX = 0.0 ! ! D73 D(7,12,17,19) -57.1672 -DE/DX = 0.0 ! ! D74 D(7,12,17,20) 62.5798 -DE/DX = 0.0 ! ! D75 D(13,12,17,18) 56.6117 -DE/DX = 0.0 ! ! D76 D(13,12,17,19) 177.4532 -DE/DX = 0.0 ! ! D77 D(13,12,17,20) -62.7997 -DE/DX = 0.0 ! ! D78 D(21,12,17,18) -59.7667 -DE/DX = 0.0 ! ! D79 D(21,12,17,19) 61.0748 -DE/DX = 0.0 ! ! D80 D(21,12,17,20) -179.1782 -DE/DX = 0.0 ! ! D81 D(6,23,24,25) 61.8592 -DE/DX = 0.0 ! ! D82 D(6,23,24,26) -178.8481 -DE/DX = 0.0 ! ! D83 D(6,23,24,27) -58.6634 -DE/DX = 0.0 ! ! D84 D(28,23,24,25) -166.7776 -DE/DX = 0.0 ! ! D85 D(28,23,24,26) -47.4848 -DE/DX = 0.0 ! ! D86 D(28,23,24,27) 72.6999 -DE/DX = 0.0 ! ! D87 D(38,23,24,25) -54.3183 -DE/DX = 0.0 ! ! D88 D(38,23,24,26) 64.9745 -DE/DX = 0.0 ! ! D89 D(38,23,24,27) -174.8408 -DE/DX = 0.0 ! ! D90 D(6,23,28,29) -61.5997 -DE/DX = 0.0 ! ! D91 D(6,23,28,33) 65.2993 -DE/DX = 0.0 ! ! D92 D(6,23,28,37) -177.4365 -DE/DX = 0.0 ! ! D93 D(24,23,28,29) 171.7829 -DE/DX = 0.0 ! ! D94 D(24,23,28,33) -61.3181 -DE/DX = 0.0 ! ! D95 D(24,23,28,37) 55.9462 -DE/DX = 0.0 ! ! D96 D(38,23,28,29) 58.4477 -DE/DX = 0.0 ! ! D97 D(38,23,28,33) -174.6533 -DE/DX = 0.0 ! ! D98 D(38,23,28,37) -57.389 -DE/DX = 0.0 ! ! D99 D(23,28,29,30) -173.061 -DE/DX = 0.0 ! ! D100 D(23,28,29,31) -52.8719 -DE/DX = 0.0 ! ! D101 D(23,28,29,32) 67.577 -DE/DX = 0.0 ! ! D102 D(33,28,29,30) 56.8265 -DE/DX = 0.0 ! ! D103 D(33,28,29,31) 177.0155 -DE/DX = 0.0 ! ! D104 D(33,28,29,32) -62.5355 -DE/DX = 0.0 ! ! D105 D(37,28,29,30) -58.2301 -DE/DX = 0.0 ! ! D106 D(37,28,29,31) 61.9589 -DE/DX = 0.0 ! ! D107 D(37,28,29,32) -177.5922 -DE/DX = 0.0 ! ! D108 D(23,28,33,34) 171.4039 -DE/DX = 0.0 ! ! D109 D(23,28,33,35) -69.5227 -DE/DX = 0.0 ! ! D110 D(23,28,33,36) 51.9714 -DE/DX = 0.0 ! ! D111 D(29,28,33,34) -60.5472 -DE/DX = 0.0 ! ! D112 D(29,28,33,35) 58.5263 -DE/DX = 0.0 ! ! D113 D(29,28,33,36) -179.9796 -DE/DX = 0.0 ! ! D114 D(37,28,33,34) 54.804 -DE/DX = 0.0 ! ! D115 D(37,28,33,35) 173.8775 -DE/DX = 0.0 ! ! D116 D(37,28,33,36) -64.6284 -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 0.453921D+00 0.115375D+01 0.384850D+01 x 0.140846D+00 0.357994D+00 0.119414D+01 y -0.320409D+00 -0.814400D+00 -0.271654D+01 z 0.289041D+00 0.734668D+00 0.245059D+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 0.174723D+03 0.258913D+02 0.288079D+02 aniso 0.414540D+02 0.614286D+01 0.683485D+01 xx 0.166561D+03 0.246817D+02 0.274621D+02 yx -0.261056D+01 -0.386845D+00 -0.430423D+00 yy 0.181237D+03 0.268565D+02 0.298819D+02 zx 0.195580D+02 0.289819D+01 0.322467D+01 zy -0.112959D+02 -0.167388D+01 -0.186244D+01 zz 0.176372D+03 0.261356D+02 0.290798D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.69351843 -1.64944281 0.59163237 6 0.24675786 -2.01482686 -2.24561415 6 -2.22570831 -3.41102387 -2.80760754 6 -2.84030963 -3.89604102 -5.54290335 6 -1.50115620 -3.18506342 -7.59299333 5 -2.33546893 -3.64614954 -10.38126590 6 -4.44586391 -5.71674781 -11.05158444 6 -6.67512421 -4.50804180 -12.50481018 1 -7.41984179 -2.85202894 -11.50679650 1 -6.10991297 -3.88086134 -14.39750625 1 -8.25111154 -5.83180837 -12.73249169 6 -3.26074582 -7.99553700 -12.50819713 6 -5.23831719 -9.93792852 -13.38239445 1 -4.31502072 -11.55514420 -14.29327149 1 -6.32568483 -10.66529701 -11.77096726 1 -6.57763334 -9.14361360 -14.74329916 6 -1.24681572 -9.33735565 -10.89560637 1 -0.36996928 -10.89493420 -11.94458346 1 0.26245705 -8.05662519 -10.28812639 1 -2.09730892 -10.13652264 -9.18021494 1 -2.32774770 -7.25251329 -14.21315613 1 -5.23470150 -6.52239822 -9.30220441 6 -0.95419342 -2.13757003 -12.62590778 6 1.85049584 -2.97829870 -12.76786567 1 2.01984811 -4.99697686 -13.19827268 1 2.85072792 -1.94491372 -14.26578125 1 2.87105584 -2.64363729 -10.99746132 6 -1.15712090 0.81186975 -12.64391794 6 -3.90577093 1.71370015 -12.89140852 1 -3.98876504 3.77082817 -13.13379410 1 -4.85131017 0.84711099 -14.51732455 1 -5.00817625 1.24716068 -11.19696313 6 0.12917414 2.18227754 -10.42786254 1 0.12988511 4.22756930 -10.76653252 1 -0.86663334 1.85087664 -8.64377599 1 2.09954462 1.59789804 -10.17886123 1 -0.16228198 1.41945371 -14.37043931 1 -1.81267096 -2.72615430 -14.42711876 1 0.23398423 -2.13345491 -7.22805322 1 -4.60567346 -4.92498294 -5.82230225 1 -2.22644930 -5.24593398 -1.82004957 1 -3.81975714 -2.37064975 -1.95972792 1 0.22554579 -0.16634970 -3.18744718 1 1.83390199 -3.06736261 -3.06885503 1 2.46909146 -0.64597146 0.94854814 1 -0.83541700 -0.54986128 1.45822957 1 0.79046490 -3.46981095 1.57877646 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.453921D+00 0.115375D+01 0.384850D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.453921D+00 0.115375D+01 0.384850D+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 0.174723D+03 0.258913D+02 0.288079D+02 aniso 0.414540D+02 0.614286D+01 0.683485D+01 xx 0.156625D+03 0.232095D+02 0.258240D+02 yx 0.110137D+02 0.163207D+01 0.181592D+01 yy 0.170666D+03 0.252901D+02 0.281391D+02 zx 0.470294D+01 0.696903D+00 0.775409D+00 zy 0.346212D+01 0.513033D+00 0.570826D+00 zz 0.196878D+03 0.291742D+02 0.324607D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C15H31B1\BESSELMAN\06-Aug-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C15H31B pentyne + HB(siamyl)2\\0,1\C,0.3257515695,-0.7790248209 ,-0.5306334422\C,-0.3884968544,0.1146441567,-1.5498013232\C,-1.8110524 997,-0.3644368643,-1.854723306\C,-2.6006254348,0.4352298038,-2.8566655 013\C,-2.219932465,1.5575310698,-3.5017789479\B,-3.1259366693,2.370236 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Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 3 hours 5 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 15 minutes 29.5 seconds. File lengths (MBytes): RWF= 482 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 07:10:09 2020.