Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10010546/Gau-1241862.inp" -scrdir="/home/rzepa/ax3-run/10010546/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1241863. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Apr-2016 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.368707.ax3/rwf ---------------------------------------------------------------------- # opt(calcall,ts,noeigentest,cartesian) wb97xd scrf=(cpcm,solvent=meth anol) gen integral=(acc2e=12,grid=ultrafine) ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=2101,71=2,72=3,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=3,87=12/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,87=12/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/7=1,10=1,25=1,87=12/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(3); 2/29=1/2; 7/7=1,8=1,9=1,25=1,44=-1,87=12/16; 99/12=1/99; 2/29=1/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,70=2105,71=2,72=3,74=-58,75=-5,82=7,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3,87=12/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,87=12/2; 7/7=1,10=1,25=1,87=12/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/7=1,8=1,9=1,25=1,44=-1,87=12/16; 99/12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65022 0.99425 -0.71611 C 1.61551 1.96138 -0.0691 H 1.25892 2.2174 0.93118 H 1.62701 2.87966 -0.65481 C 3.04497 1.42595 0.00404 H 3.42292 1.30668 -1.0171 C 3.11985 -0.99972 -0.14644 H 2.95315 -0.74262 -1.19781 C 1.98215 -1.91189 0.33533 H 2.02684 -1.93104 1.42932 C 0.58591 -1.46282 -0.09075 C -0.53128 -2.17736 0.65109 H -0.23814 -2.33765 1.69066 C -1.72826 -1.24225 0.64674 H -2.45134 -1.47034 1.418 C -1.18722 0.13444 0.92929 H -0.8778 0.23242 1.95708 C -1.58548 1.40228 0.22467 H -1.39317 2.25219 0.87497 H -2.64634 1.37641 -0.00032 C -0.75664 1.50146 -1.05054 H -1.17727 0.86143 -1.81952 O 0.35134 -0.06984 0.24006 H 0.47911 -1.57314 -1.17156 H 1.09256 0.52486 -1.59287 O 3.08916 0.16695 0.65919 C 4.48101 -1.66025 -0.01824 H 4.5646 -2.53109 -0.66689 H 5.25296 -0.94715 -0.30487 H 4.66145 -1.96481 1.01432 C 3.94861 2.38188 0.75666 H 4.97281 2.01187 0.75628 H 3.93315 3.3679 0.29236 H 3.61418 2.4826 1.7901 O 2.07239 -3.21653 -0.19847 H 2.72235 -3.71799 0.29347 Cl -0.78344 3.14281 -1.7456 H -0.74891 -3.14422 0.21021 Br -2.72884 -1.38186 -1.03566 O -3.04714 0.41721 2.37042 C -2.88508 1.57553 3.07642 H -3.38156 1.57147 4.06728 H -1.81657 1.81402 3.29824 H -3.27446 2.47887 2.55782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 142 maximum allowed number of steps= 264. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.650217 0.994246 -0.716110 2 2 C 0 1.615510 1.961377 -0.069095 3 3 H 0 1.258919 2.217401 0.931180 4 4 H 0 1.627007 2.879663 -0.654812 5 5 C 0 3.044969 1.425954 0.004035 6 6 H 0 3.422920 1.306675 -1.017103 7 7 C 0 3.119847 -0.999722 -0.146444 8 8 H 0 2.953148 -0.742619 -1.197807 9 9 C 0 1.982146 -1.911893 0.335327 10 10 H 0 2.026835 -1.931039 1.429323 11 11 C 0 0.585905 -1.462820 -0.090748 12 12 C 0 -0.531280 -2.177361 0.651094 13 13 H 0 -0.238135 -2.337648 1.690661 14 14 C 0 -1.728257 -1.242248 0.646741 15 15 H 0 -2.451337 -1.470341 1.417995 16 16 C 0 -1.187219 0.134439 0.929287 17 17 H 0 -0.877798 0.232417 1.957076 18 18 C 0 -1.585479 1.402282 0.224672 19 19 H 0 -1.393171 2.252195 0.874966 20 20 H 0 -2.646343 1.376410 -0.000316 21 21 C 0 -0.756639 1.501462 -1.050540 22 22 H 0 -1.177273 0.861432 -1.819524 23 23 O 0 0.351338 -0.069836 0.240056 24 24 H 0 0.479105 -1.573135 -1.171559 25 25 H 0 1.092564 0.524856 -1.592869 26 26 O 0 3.089158 0.166954 0.659186 27 27 C 0 4.481006 -1.660252 -0.018242 28 28 H 0 4.564602 -2.531090 -0.666886 29 29 H 0 5.252958 -0.947145 -0.304868 30 30 H 0 4.661446 -1.964807 1.014315 31 31 C 0 3.948609 2.381879 0.756657 32 32 H 0 4.972813 2.011872 0.756275 33 33 H 0 3.933151 3.367897 0.292360 34 34 H 0 3.614183 2.482596 1.790097 35 35 O 0 2.072391 -3.216526 -0.198472 36 36 H 0 2.722346 -3.717989 0.293474 37 37 Cl 0 -0.783439 3.142808 -1.745600 38 38 H 0 -0.748905 -3.144220 0.210212 39 39 Br 0 -2.728842 -1.381861 -1.035661 40 40 O 0 -3.047145 0.417210 2.370415 41 41 C 0 -2.885077 1.575528 3.076419 42 42 H 0 -3.381564 1.571471 4.067275 43 43 H 0 -1.816568 1.814020 3.298241 44 44 H 0 -3.274457 2.478865 2.557822 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650217 0.994246 -0.716110 2 6 0 1.615510 1.961377 -0.069095 3 1 0 1.258919 2.217401 0.931180 4 1 0 1.627007 2.879663 -0.654812 5 6 0 3.044969 1.425954 0.004035 6 1 0 3.422920 1.306675 -1.017103 7 6 0 3.119847 -0.999722 -0.146444 8 1 0 2.953148 -0.742619 -1.197807 9 6 0 1.982146 -1.911893 0.335327 10 1 0 2.026835 -1.931039 1.429323 11 6 0 0.585905 -1.462820 -0.090748 12 6 0 -0.531280 -2.177361 0.651094 13 1 0 -0.238135 -2.337648 1.690661 14 6 0 -1.728257 -1.242248 0.646741 15 1 0 -2.451337 -1.470341 1.417995 16 6 0 -1.187219 0.134439 0.929287 17 1 0 -0.877798 0.232417 1.957076 18 6 0 -1.585479 1.402282 0.224672 19 1 0 -1.393171 2.252195 0.874966 20 1 0 -2.646343 1.376410 -0.000316 21 6 0 -0.756639 1.501462 -1.050540 22 1 0 -1.177273 0.861432 -1.819524 23 8 0 0.351338 -0.069836 0.240056 24 1 0 0.479105 -1.573135 -1.171559 25 1 0 1.092564 0.524856 -1.592869 26 8 0 3.089158 0.166954 0.659186 27 6 0 4.481006 -1.660252 -0.018242 28 1 0 4.564602 -2.531090 -0.666886 29 1 0 5.252958 -0.947145 -0.304868 30 1 0 4.661446 -1.964807 1.014315 31 6 0 3.948609 2.381879 0.756657 32 1 0 4.972813 2.011872 0.756275 33 1 0 3.933151 3.367897 0.292360 34 1 0 3.614183 2.482596 1.790097 35 8 0 2.072391 -3.216526 -0.198472 36 1 0 2.722346 -3.717989 0.293474 37 17 0 -0.783439 3.142808 -1.745600 38 1 0 -0.748905 -3.144220 0.210212 39 35 0 -2.728842 -1.381861 -1.035661 40 8 0 -3.047145 0.417210 2.370415 41 6 0 -2.885077 1.575528 3.076419 42 1 0 -3.381564 1.571471 4.067275 43 1 0 -1.816568 1.814020 3.298241 44 1 0 -3.274457 2.478865 2.557822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511873 0.000000 3 H 2.140138 1.092362 0.000000 4 H 2.124305 1.089241 1.757683 0.000000 5 C 2.537680 1.528195 2.162397 2.134939 0.000000 6 H 2.806437 2.143382 3.050923 2.414715 1.095353 7 C 3.224826 3.322216 3.869652 4.187677 2.431492 8 H 2.924418 3.221003 4.020537 3.895436 2.481041 9 C 3.365293 3.911547 4.234285 4.905661 3.518603 10 H 3.880110 4.191103 4.248223 5.257978 3.786482 11 C 2.536215 3.575707 3.878313 4.501024 3.794864 12 C 3.650243 4.717683 4.753651 5.651291 5.117824 13 H 4.205144 5.001435 4.854529 6.016671 5.271449 14 C 3.537853 4.685767 4.579661 5.471927 5.506002 15 H 4.499803 5.525158 5.253801 6.312840 6.371592 16 C 2.612043 3.491384 3.212838 4.238572 4.520566 17 H 3.171929 3.648459 3.091631 4.483739 4.541696 18 C 2.459655 3.262701 3.042067 3.643654 4.635762 19 H 2.879131 3.166700 2.652914 3.443169 4.597639 20 H 3.394955 4.302361 4.101953 4.577079 5.691529 21 C 1.532434 2.608035 2.915863 2.781691 3.945891 22 H 2.138897 3.474697 3.916638 3.646066 4.633722 23 O 1.461456 2.412371 2.555936 3.335815 3.090104 24 H 2.613074 3.872934 4.404292 4.627323 4.118278 25 H 1.088441 2.158461 3.043552 2.590501 2.678426 26 O 2.919638 2.433513 2.761899 3.350114 1.419949 27 C 4.712571 4.618425 5.130248 5.400126 3.404022 28 H 5.268095 5.407103 6.002460 6.156773 4.291575 29 H 5.012319 4.663273 5.243521 5.283412 3.256107 30 H 5.276393 5.085904 5.392121 5.955056 3.889849 31 C 3.869620 2.510386 2.700360 2.762222 1.515519 32 H 4.678495 3.457639 3.723687 3.733450 2.150755 33 H 4.174792 2.735033 2.980478 2.540434 2.154795 34 H 4.157085 2.779021 2.520979 3.175549 2.151863 35 O 4.474498 5.199631 5.609404 6.129448 4.747582 36 H 5.245773 5.797563 6.146311 6.754852 5.162171 37 Cl 2.780564 3.156169 3.491813 2.658818 4.545934 38 H 4.465704 5.633435 5.770453 6.533023 5.943272 39 Br 4.143192 5.566407 5.720611 6.105657 6.503975 40 O 4.850783 5.484160 4.884084 6.087969 6.612955 41 C 5.217228 5.504400 4.710282 5.998479 6.680371 42 H 6.282453 6.498641 5.637943 7.006801 7.604697 43 H 4.782475 4.810387 3.901835 5.349807 5.885315 44 H 5.322198 5.574968 4.823466 5.874181 6.896781 6 7 8 9 10 6 H 0.000000 7 C 2.483821 0.000000 8 H 2.110200 1.095105 0.000000 9 C 3.776781 1.535748 2.158830 0.000000 10 H 4.291485 2.131917 3.028566 1.095076 0.000000 11 C 4.071473 2.576514 2.710739 1.527316 2.146188 12 C 5.527846 3.918371 4.197399 2.547056 2.685194 13 H 5.832358 4.054756 4.590387 2.635877 2.315970 14 C 5.983311 4.918544 5.056435 3.783186 3.897125 15 H 6.938906 5.805777 6.048178 4.585075 4.501821 16 C 5.139645 4.581958 4.736708 3.819049 3.853100 17 H 5.338159 4.682321 5.057680 3.925228 3.660049 18 C 5.160931 5.295984 5.217584 4.870724 5.060734 19 H 5.260101 5.655579 5.670607 5.387356 5.431685 20 H 6.154240 6.238293 6.105618 5.687574 5.900990 21 C 4.184229 4.701112 4.338215 4.590486 5.067496 22 H 4.690831 4.972759 4.474359 4.724049 5.349692 23 O 3.593028 2.945965 3.047868 2.462069 2.772314 24 H 4.121069 2.890187 2.609853 2.155132 3.047647 25 H 2.524541 2.919993 2.285681 3.232188 4.004738 26 O 2.054338 1.418138 2.072256 2.377386 2.474513 27 C 3.304531 1.518384 2.137235 2.536264 2.862119 28 H 4.019270 2.168701 2.465216 2.838471 3.345806 29 H 2.989318 2.139632 2.475540 3.469697 3.792537 30 H 4.045145 2.157609 3.050493 2.764502 2.667311 31 C 2.139775 3.596896 3.817507 4.741411 4.769377 32 H 2.458524 3.649395 3.935061 4.951486 4.967729 33 H 2.494727 4.464315 4.480775 5.628894 5.745037 34 H 3.049548 4.015109 4.445959 4.908303 4.704254 35 O 4.790974 2.452364 2.809736 1.412499 2.074673 36 H 5.239815 2.782177 3.336168 1.952340 2.228694 37 Cl 4.647101 5.912148 5.418367 6.126069 6.612239 38 H 6.222611 4.437715 4.631998 2.998820 3.265390 39 Br 6.713624 5.928229 5.720134 4.934972 5.384627 40 O 7.357185 6.809851 7.076788 5.904242 5.669674 41 C 7.524628 7.285456 7.597874 6.585252 6.255863 42 H 8.498354 8.163015 8.555973 7.404772 6.962553 43 H 6.806749 6.644636 7.035698 6.090280 5.682435 44 H 7.681730 7.765355 7.953978 7.200702 6.987450 11 12 13 14 15 11 C 0.000000 12 C 1.519540 0.000000 13 H 2.148903 1.091937 0.000000 14 C 2.438829 1.518950 2.123708 0.000000 15 H 3.391342 2.185093 2.392662 1.081528 0.000000 16 C 2.595318 2.419104 2.755298 1.505929 2.100512 17 H 3.034772 2.762733 2.661838 2.148231 2.380340 18 C 3.608768 3.755931 4.236925 2.681803 3.228884 19 H 4.318644 4.518179 4.802721 3.517883 3.907924 20 H 4.303119 4.186540 4.738470 2.849374 3.186475 21 C 3.392726 4.059567 4.745713 3.369384 4.218682 22 H 3.391108 3.969323 4.841228 3.288087 4.188309 23 O 1.450813 2.321557 2.755849 2.421706 3.347229 24 H 1.091663 2.169800 3.048150 2.878914 3.912013 25 H 2.542425 3.869653 4.554806 4.011925 5.060173 26 O 3.079747 4.313172 4.290437 5.019312 5.826973 27 C 3.900775 5.083151 5.064534 6.258744 7.082106 28 H 4.159707 5.275434 5.353665 6.556432 7.395628 29 H 4.700335 5.990384 6.005642 7.051951 7.911899 30 H 4.252433 5.209752 4.960075 6.440924 7.141368 31 C 5.177604 6.392747 6.377705 6.735962 7.499085 32 H 5.660026 6.917787 6.851670 7.450210 8.226888 33 H 5.889538 7.128094 7.204729 7.309621 8.089332 34 H 5.317363 6.340141 6.171304 6.612367 7.249462 35 O 2.301463 2.929288 3.111235 4.365442 5.111384 36 H 3.130143 3.617666 3.552734 5.105091 5.751823 37 Cl 5.081874 5.840541 6.491583 5.083768 5.837068 38 H 2.167810 1.084691 1.761583 2.183389 2.675609 39 Br 3.447747 2.882229 3.814444 1.962432 2.470884 40 O 4.773980 4.002179 3.992724 2.732090 2.196575 41 C 5.595554 5.050420 4.923370 3.896335 3.495114 42 H 6.498991 5.817917 5.550734 4.727631 4.139641 43 H 5.291012 4.958878 4.723570 4.047101 3.837354 44 H 6.119984 5.730713 5.759342 4.459781 4.192011 16 17 18 19 20 16 C 0.000000 17 H 1.077818 0.000000 18 C 1.504167 2.206948 0.000000 19 H 2.128440 2.348632 1.087298 0.000000 20 H 2.129717 2.875388 1.084768 1.761692 0.000000 21 C 2.444149 3.266636 1.524132 2.162486 2.165546 22 H 2.843340 3.840319 2.153576 3.039919 2.394345 23 O 1.698212 2.133141 2.432823 2.972919 3.336989 24 H 3.178993 3.858699 3.881375 4.725128 4.454217 25 H 3.422149 4.070621 3.353393 3.905482 4.152204 26 O 4.285022 4.174391 4.854593 4.948340 5.898618 27 C 6.020590 6.016715 6.800027 7.114142 7.747305 28 H 6.537297 6.643934 7.354576 7.794369 8.228645 29 H 6.645964 6.640326 7.250134 7.469860 8.239576 30 H 6.214575 6.033226 7.140371 7.379764 8.099197 31 C 5.608700 5.418062 5.645241 5.344664 6.713968 32 H 6.442102 6.232017 6.607980 6.371624 7.682954 33 H 6.089262 5.978942 5.858626 5.473018 6.880510 34 H 5.413714 5.026836 5.536616 5.095502 6.604802 35 O 4.808936 5.024461 5.906983 6.562720 6.587927 36 H 5.525410 5.597706 6.691731 7.274525 7.406891 37 Cl 4.045781 4.710530 2.748576 2.834137 3.104286 38 H 3.385084 3.803922 4.622850 5.475242 4.907208 39 Br 2.921778 3.871528 3.263000 4.317508 2.947339 40 O 2.369838 2.216092 2.776877 2.887762 2.588643 41 C 3.093483 2.661963 3.138699 2.744095 3.092400 42 H 4.089887 3.537633 4.245014 3.822032 4.138103 43 H 2.971366 2.276287 3.109623 2.498704 3.429360 44 H 3.536244 3.339371 3.074942 2.534289 2.855522 21 22 23 24 25 21 C 0.000000 22 H 1.085315 0.000000 23 O 2.315649 2.728696 0.000000 24 H 3.315849 3.015056 2.066129 0.000000 25 H 2.160424 2.305822 2.064628 2.226073 0.000000 26 O 4.415227 4.982844 2.779820 3.632067 3.030880 27 C 6.204434 6.451328 4.432866 4.165686 4.328474 28 H 6.687621 6.768080 4.963054 4.226542 4.717128 29 H 6.531995 6.849307 5.009241 4.892105 4.597240 30 H 6.755316 7.078765 4.771522 4.735338 5.072746 31 C 5.116684 5.934908 4.383850 5.603357 4.138333 32 H 6.029239 6.766226 5.094902 6.063187 4.773471 33 H 5.223130 6.071149 4.964890 6.203813 4.439133 34 H 5.304331 6.214144 4.423086 5.920226 4.651426 35 O 5.566762 5.460574 3.613307 2.487206 4.111246 36 H 6.415012 6.375177 4.351270 3.432033 4.920997 37 Cl 1.782651 2.316300 3.943556 4.915654 3.224343 38 H 4.813722 4.510940 3.265465 2.426027 4.483774 39 Br 3.493330 2.837987 3.582788 3.216516 4.306878 40 O 4.257341 4.609701 4.040462 5.379730 5.732050 41 C 4.644085 5.234194 4.607229 6.267146 6.223166 42 H 5.752144 6.325935 5.592500 7.227634 7.290436 43 H 4.486985 5.244773 4.195381 6.059872 5.835062 44 H 4.507216 5.116193 5.001430 6.664549 6.333819 26 27 28 29 30 26 O 0.000000 27 C 2.394751 0.000000 28 H 3.348857 1.089076 0.000000 29 H 2.617756 1.089305 1.764589 0.000000 30 H 2.672566 1.091552 1.776652 1.767984 0.000000 31 C 2.377825 4.150029 5.152008 3.729687 4.412279 32 H 2.638428 3.785003 4.778130 3.155992 3.997188 33 H 3.330604 5.067435 6.009736 4.551720 5.430411 34 H 2.629983 4.602680 5.663666 4.340229 4.634435 35 O 3.635565 2.873308 2.626852 3.908634 3.121035 36 H 3.919321 2.724763 2.392682 3.799946 2.711709 37 Cl 5.443869 7.332635 7.871359 7.432463 7.959374 38 H 5.088829 5.441169 5.420202 6.412083 5.595489 39 Br 6.254635 7.286601 7.392635 8.026965 7.691462 40 O 6.375355 8.166675 8.709556 8.826682 8.181405 41 C 6.596861 8.620115 9.293781 9.166493 8.586982 42 H 7.447012 9.431622 10.118539 10.000702 9.301389 43 H 5.808923 7.920168 8.678799 8.401466 7.839676 44 H 7.031739 9.160546 9.846280 9.625453 9.225356 31 32 33 34 35 31 C 0.000000 32 H 1.088990 0.000000 33 H 1.089973 1.770570 0.000000 34 H 1.090863 1.770945 1.768817 0.000000 35 O 5.981188 6.054761 6.859881 6.229889 0.000000 36 H 6.239122 6.173337 7.188590 6.440692 0.957036 37 Cl 5.406716 6.377526 5.142973 5.681207 7.140763 38 H 7.273446 7.721498 8.020977 7.293396 2.851659 39 Br 7.871880 8.604879 8.288908 7.946880 5.207564 40 O 7.443434 8.334754 7.858079 6.998277 6.783278 41 C 7.261595 8.204870 7.579697 6.687135 7.633163 42 H 8.083835 8.997349 8.425093 7.413243 8.418262 43 H 6.326087 7.252340 6.671516 5.675786 7.256542 44 H 7.444883 8.454651 7.607385 6.931290 8.283925 36 37 38 39 40 36 H 0.000000 37 Cl 7.969874 0.000000 38 H 3.519336 6.584308 0.000000 39 Br 6.077791 4.976066 2.928867 0.000000 40 O 7.395984 5.430914 4.757328 3.865143 0.000000 41 C 8.198128 5.488635 5.920675 5.067520 1.366166 42 H 8.915025 6.558115 6.636684 5.931962 2.079300 43 H 7.761024 5.317270 5.938011 5.461557 2.079966 44 H 8.915712 5.016516 6.596118 5.302454 2.082598 41 42 43 44 41 C 0.000000 42 H 1.108292 0.000000 43 H 1.117047 1.760527 0.000000 44 H 1.112015 1.764450 1.765129 0.000000 Stoichiometry C14H24BrClO4 Framework group C1[X(C14H24BrClO4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650217 0.994246 -0.716110 2 6 0 1.615510 1.961377 -0.069095 3 1 0 1.258919 2.217401 0.931180 4 1 0 1.627007 2.879663 -0.654812 5 6 0 3.044969 1.425954 0.004035 6 1 0 3.422920 1.306675 -1.017103 7 6 0 3.119847 -0.999722 -0.146444 8 1 0 2.953148 -0.742619 -1.197807 9 6 0 1.982146 -1.911893 0.335327 10 1 0 2.026835 -1.931039 1.429323 11 6 0 0.585905 -1.462820 -0.090748 12 6 0 -0.531280 -2.177361 0.651094 13 1 0 -0.238135 -2.337648 1.690661 14 6 0 -1.728257 -1.242248 0.646741 15 1 0 -2.451337 -1.470341 1.417995 16 6 0 -1.187219 0.134439 0.929287 17 1 0 -0.877798 0.232417 1.957076 18 6 0 -1.585479 1.402282 0.224672 19 1 0 -1.393171 2.252195 0.874966 20 1 0 -2.646343 1.376410 -0.000316 21 6 0 -0.756639 1.501462 -1.050540 22 1 0 -1.177273 0.861432 -1.819524 23 8 0 0.351338 -0.069836 0.240056 24 1 0 0.479105 -1.573135 -1.171559 25 1 0 1.092564 0.524856 -1.592869 26 8 0 3.089158 0.166954 0.659186 27 6 0 4.481006 -1.660252 -0.018242 28 1 0 4.564602 -2.531090 -0.666886 29 1 0 5.252958 -0.947145 -0.304868 30 1 0 4.661446 -1.964807 1.014315 31 6 0 3.948609 2.381879 0.756657 32 1 0 4.972813 2.011872 0.756275 33 1 0 3.933151 3.367897 0.292360 34 1 0 3.614183 2.482596 1.790097 35 8 0 2.072391 -3.216526 -0.198472 36 1 0 2.722346 -3.717989 0.293474 37 17 0 -0.783439 3.142808 -1.745600 38 1 0 -0.748905 -3.144220 0.210212 39 35 0 -2.728842 -1.381861 -1.035661 40 8 0 -3.047145 0.417210 2.370415 41 6 0 -2.885077 1.575528 3.076419 42 1 0 -3.381564 1.571471 4.067275 43 1 0 -1.816568 1.814020 3.298241 44 1 0 -3.274457 2.478865 2.557822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2970468 0.1920098 0.1526478 General basis read from cards: (5D, 7F) There are 1341 symmetry adapted cartesian basis functions of A symmetry. There are 1194 symmetry adapted basis functions of A symmetry. 1194 basis functions, 1739 primitive gaussians, 1341 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2482.8497197080 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. Nuclear repulsion after empirical dispersion term = 2482.8047975470 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1194 RedAO= T EigKep= 1.11D-06 NBF= 1194 NBsUse= 1188 1.00D-06 EigRej= 9.05D-07 NBFU= 1188 ExpMin= 2.90D-02 ExpMax= 5.65D+05 ExpMxC= 5.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Inv3: Mode=1 IEnd= 23402547. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2788 1198. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2776 1287. Error on total polarization charges = 0.02209 SCF Done: E(RwB97XD) = -3883.24438966 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1188 NBasis= 1194 NAE= 96 NBE= 96 NFC= 0 NFV= 0 NROrb= 1188 NOA= 96 NOB= 96 NVA= 1092 NVB= 1092 **** Warning!!: The largest alpha MO coefficient is 0.98858906D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.05D-13 1.00D-09 XBig12= 8.94D+01 1.71D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.05D-13 1.00D-09 XBig12= 8.12D+00 2.95D-01. 132 vectors produced by pass 2 Test12= 1.05D-13 1.00D-09 XBig12= 2.74D-01 6.00D-02. 132 vectors produced by pass 3 Test12= 1.05D-13 1.00D-09 XBig12= 5.16D-03 9.29D-03. 132 vectors produced by pass 4 Test12= 1.05D-13 1.00D-09 XBig12= 7.52D-05 9.80D-04. 132 vectors produced by pass 5 Test12= 1.05D-13 1.00D-09 XBig12= 7.75D-07 6.18D-05. 132 vectors produced by pass 6 Test12= 1.05D-13 1.00D-09 XBig12= 6.76D-09 4.59D-06. 68 vectors produced by pass 7 Test12= 1.05D-13 1.00D-09 XBig12= 5.17D-11 4.19D-07. 3 vectors produced by pass 8 Test12= 1.05D-13 1.00D-09 XBig12= 3.38D-13 3.32D-08. 3 vectors produced by pass 9 Test12= 1.05D-13 1.00D-09 XBig12= 2.30D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 998 with 135 vectors. Isotropic polarizability for W= 0.000000 301.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -483.13607-101.70492 -62.68306 -56.47435 -56.47090 Alpha occ. eigenvalues -- -56.47087 -19.36149 -19.27337 -19.26232 -19.13468 Alpha occ. eigenvalues -- -10.39538 -10.38735 -10.38107 -10.37181 -10.36445 Alpha occ. eigenvalues -- -10.35793 -10.34881 -10.34879 -10.31542 -10.31261 Alpha occ. eigenvalues -- -10.29857 -10.28149 -10.27741 -10.27540 -9.59045 Alpha occ. eigenvalues -- -8.82295 -7.33688 -7.32830 -7.32813 -6.64414 Alpha occ. eigenvalues -- -6.63321 -6.63311 -2.74800 -2.74488 -2.74480 Alpha occ. eigenvalues -- -2.73596 -2.73596 -1.23462 -1.15901 -1.14833 Alpha occ. eigenvalues -- -1.00117 -0.99764 -0.97223 -0.93702 -0.91335 Alpha occ. eigenvalues -- -0.88617 -0.87657 -0.84295 -0.83696 -0.80235 Alpha occ. eigenvalues -- -0.77203 -0.73327 -0.71406 -0.71127 -0.69997 Alpha occ. eigenvalues -- -0.69908 -0.68792 -0.65754 -0.62978 -0.61282 Alpha occ. eigenvalues -- -0.60907 -0.60318 -0.58840 -0.56753 -0.55371 Alpha occ. eigenvalues -- -0.54812 -0.53876 -0.52507 -0.51760 -0.51613 Alpha occ. eigenvalues -- -0.51157 -0.50648 -0.49316 -0.48390 -0.48021 Alpha occ. eigenvalues -- -0.47789 -0.47360 -0.47110 -0.46707 -0.46378 Alpha occ. eigenvalues -- -0.45934 -0.45260 -0.44420 -0.44094 -0.43389 Alpha occ. eigenvalues -- -0.42898 -0.41872 -0.41091 -0.39928 -0.39559 Alpha occ. eigenvalues -- -0.38758 -0.37697 -0.37354 -0.34468 -0.26945 Alpha occ. eigenvalues -- -0.26889 Alpha virt. eigenvalues -- 0.03868 0.04868 0.05665 0.05789 0.05893 Alpha virt. eigenvalues -- 0.06721 0.07365 0.07618 0.07672 0.08164 Alpha virt. eigenvalues -- 0.08462 0.09553 0.09818 0.10163 0.10504 Alpha virt. eigenvalues -- 0.10625 0.10907 0.11258 0.11702 0.12082 Alpha virt. eigenvalues -- 0.12311 0.13178 0.13274 0.13545 0.13904 Alpha virt. eigenvalues -- 0.14328 0.14700 0.14999 0.15388 0.15861 Alpha virt. eigenvalues -- 0.16003 0.16327 0.16685 0.17110 0.17406 Alpha virt. eigenvalues -- 0.17748 0.18035 0.18485 0.18652 0.18985 Alpha virt. eigenvalues -- 0.19390 0.20212 0.20369 0.20403 0.21229 Alpha virt. eigenvalues -- 0.21420 0.21649 0.21879 0.22243 0.22628 Alpha virt. eigenvalues -- 0.22675 0.23293 0.23600 0.23848 0.24096 Alpha virt. eigenvalues -- 0.24316 0.24735 0.24826 0.25274 0.25630 Alpha virt. eigenvalues -- 0.25772 0.25969 0.26147 0.26452 0.26474 Alpha virt. eigenvalues -- 0.26982 0.27367 0.27564 0.27835 0.28189 Alpha virt. eigenvalues -- 0.28328 0.28534 0.28730 0.28782 0.28972 Alpha virt. eigenvalues -- 0.29435 0.29491 0.29923 0.30037 0.30132 Alpha virt. eigenvalues -- 0.30470 0.30677 0.30828 0.31058 0.31290 Alpha virt. eigenvalues -- 0.31811 0.32167 0.32202 0.32400 0.32609 Alpha virt. eigenvalues -- 0.33062 0.33209 0.33403 0.33624 0.34158 Alpha virt. eigenvalues -- 0.34194 0.34479 0.34828 0.35162 0.35291 Alpha virt. eigenvalues -- 0.35486 0.35824 0.36021 0.36409 0.36663 Alpha virt. eigenvalues -- 0.36942 0.37050 0.37419 0.37596 0.37673 Alpha virt. eigenvalues -- 0.38107 0.38390 0.38580 0.38831 0.39004 Alpha virt. eigenvalues -- 0.39307 0.39430 0.39616 0.39905 0.40374 Alpha virt. eigenvalues -- 0.40703 0.41043 0.41126 0.41322 0.41568 Alpha virt. eigenvalues -- 0.41979 0.42175 0.42450 0.42582 0.42860 Alpha virt. eigenvalues -- 0.43319 0.43489 0.43855 0.44219 0.44351 Alpha virt. eigenvalues -- 0.44481 0.44610 0.45198 0.45477 0.45699 Alpha virt. eigenvalues -- 0.46026 0.46243 0.46593 0.46778 0.47258 Alpha virt. eigenvalues -- 0.47418 0.47870 0.48052 0.48495 0.48684 Alpha virt. eigenvalues -- 0.48821 0.49053 0.49159 0.49456 0.49817 Alpha virt. eigenvalues -- 0.50053 0.50146 0.50767 0.50919 0.51031 Alpha virt. eigenvalues -- 0.51186 0.51568 0.51877 0.51916 0.52328 Alpha virt. eigenvalues -- 0.52526 0.53083 0.53185 0.53430 0.53575 Alpha virt. eigenvalues -- 0.54043 0.54307 0.54649 0.54884 0.55302 Alpha virt. eigenvalues -- 0.55593 0.55909 0.56024 0.56218 0.56875 Alpha virt. eigenvalues -- 0.57051 0.57168 0.57673 0.57883 0.58231 Alpha virt. eigenvalues -- 0.58426 0.58590 0.58866 0.59077 0.59588 Alpha virt. eigenvalues -- 0.60046 0.60208 0.60530 0.60871 0.60978 Alpha virt. eigenvalues -- 0.61493 0.61918 0.62198 0.62429 0.62841 Alpha virt. eigenvalues -- 0.63071 0.63547 0.63765 0.63996 0.64387 Alpha virt. eigenvalues -- 0.64716 0.64944 0.65215 0.65590 0.66072 Alpha virt. eigenvalues -- 0.66366 0.66539 0.66697 0.67039 0.67442 Alpha virt. eigenvalues -- 0.67920 0.68121 0.68281 0.68750 0.68801 Alpha virt. eigenvalues -- 0.69160 0.69250 0.69696 0.69926 0.70255 Alpha virt. eigenvalues -- 0.70649 0.71001 0.71393 0.71624 0.71781 Alpha virt. eigenvalues -- 0.72057 0.72125 0.72352 0.72701 0.73144 Alpha virt. eigenvalues -- 0.73280 0.73722 0.73827 0.74074 0.74375 Alpha virt. eigenvalues -- 0.74678 0.75246 0.75537 0.75746 0.75977 Alpha virt. eigenvalues -- 0.76314 0.76574 0.76884 0.77278 0.77536 Alpha virt. eigenvalues -- 0.77821 0.77928 0.78513 0.78644 0.79334 Alpha virt. eigenvalues -- 0.79454 0.79557 0.79908 0.80094 0.80812 Alpha virt. eigenvalues -- 0.80977 0.81243 0.81263 0.81717 0.82181 Alpha virt. eigenvalues -- 0.82294 0.82649 0.82804 0.83420 0.83533 Alpha virt. eigenvalues -- 0.84045 0.84619 0.84931 0.85310 0.85342 Alpha virt. eigenvalues -- 0.85714 0.85894 0.86470 0.86781 0.87172 Alpha virt. eigenvalues -- 0.87299 0.87699 0.88294 0.88391 0.88874 Alpha virt. eigenvalues -- 0.89024 0.89378 0.89816 0.90335 0.90536 Alpha virt. eigenvalues -- 0.90698 0.91123 0.91138 0.91713 0.91923 Alpha virt. eigenvalues -- 0.92470 0.92990 0.93057 0.93343 0.93578 Alpha virt. eigenvalues -- 0.93720 0.94016 0.94533 0.95244 0.95615 Alpha virt. eigenvalues -- 0.95801 0.96101 0.96612 0.96882 0.97439 Alpha virt. eigenvalues -- 0.97910 0.98551 0.98602 0.98970 0.99316 Alpha virt. eigenvalues -- 1.00176 1.00445 1.00859 1.01015 1.01726 Alpha virt. eigenvalues -- 1.02117 1.02512 1.02987 1.03039 1.04128 Alpha virt. eigenvalues -- 1.04377 1.05289 1.05712 1.06651 1.06807 Alpha virt. eigenvalues -- 1.07396 1.07611 1.08112 1.08781 1.09276 Alpha virt. eigenvalues -- 1.09970 1.10427 1.11097 1.11637 1.12257 Alpha virt. eigenvalues -- 1.12619 1.12775 1.13523 1.14372 1.14846 Alpha virt. eigenvalues -- 1.15123 1.15270 1.15691 1.16270 1.17349 Alpha virt. eigenvalues -- 1.17711 1.17995 1.18987 1.19868 1.20533 Alpha virt. eigenvalues -- 1.20765 1.21274 1.22631 1.22779 1.23223 Alpha virt. eigenvalues -- 1.23805 1.24136 1.24443 1.24880 1.25295 Alpha virt. eigenvalues -- 1.26379 1.27336 1.27761 1.28585 1.28854 Alpha virt. eigenvalues -- 1.29767 1.29971 1.30514 1.31038 1.31453 Alpha virt. eigenvalues -- 1.32024 1.32615 1.32899 1.33140 1.33681 Alpha virt. eigenvalues -- 1.34342 1.34598 1.35456 1.35961 1.36604 Alpha virt. eigenvalues -- 1.36861 1.37720 1.37987 1.38388 1.38641 Alpha virt. eigenvalues -- 1.39222 1.39407 1.40291 1.40860 1.41392 Alpha virt. eigenvalues -- 1.41755 1.42338 1.42745 1.42950 1.44116 Alpha virt. eigenvalues -- 1.44624 1.44785 1.45264 1.45840 1.46181 Alpha virt. eigenvalues -- 1.46437 1.46995 1.47491 1.47898 1.48910 Alpha virt. eigenvalues -- 1.48970 1.49784 1.49931 1.50071 1.50662 Alpha virt. eigenvalues -- 1.51327 1.51706 1.52401 1.52792 1.52879 Alpha virt. eigenvalues -- 1.53413 1.53947 1.54350 1.54935 1.55415 Alpha virt. eigenvalues -- 1.55666 1.55954 1.56683 1.56980 1.57474 Alpha virt. eigenvalues -- 1.57733 1.58797 1.59243 1.59349 1.59970 Alpha virt. eigenvalues -- 1.60352 1.61332 1.61696 1.62036 1.62145 Alpha virt. eigenvalues -- 1.62199 1.63039 1.63750 1.64097 1.64596 Alpha virt. eigenvalues -- 1.64973 1.65512 1.65989 1.66353 1.67002 Alpha virt. eigenvalues -- 1.67167 1.67880 1.69036 1.69453 1.69669 Alpha virt. eigenvalues -- 1.70208 1.70604 1.71017 1.71643 1.71990 Alpha virt. eigenvalues -- 1.72100 1.72622 1.73008 1.73485 1.74264 Alpha virt. eigenvalues -- 1.75046 1.75720 1.75745 1.76122 1.76479 Alpha virt. eigenvalues -- 1.76984 1.77892 1.78372 1.78747 1.79486 Alpha virt. eigenvalues -- 1.80013 1.80627 1.81595 1.81719 1.82186 Alpha virt. eigenvalues -- 1.82451 1.82557 1.82990 1.83796 1.83948 Alpha virt. eigenvalues -- 1.85116 1.86042 1.86765 1.87325 1.88103 Alpha virt. eigenvalues -- 1.88304 1.88886 1.89393 1.89723 1.90698 Alpha virt. eigenvalues -- 1.90969 1.92064 1.92465 1.93085 1.94106 Alpha virt. eigenvalues -- 1.94854 1.95121 1.96522 1.97205 1.97364 Alpha virt. eigenvalues -- 1.98495 1.99552 1.99723 2.00834 2.01339 Alpha virt. eigenvalues -- 2.01617 2.02990 2.03163 2.04079 2.04495 Alpha virt. eigenvalues -- 2.04550 2.06316 2.06757 2.07243 2.07714 Alpha virt. eigenvalues -- 2.08942 2.09814 2.11039 2.11711 2.12122 Alpha virt. eigenvalues -- 2.12885 2.13115 2.14084 2.14615 2.15117 Alpha virt. eigenvalues -- 2.15353 2.16622 2.16669 2.18735 2.19645 Alpha virt. eigenvalues -- 2.20004 2.20324 2.21166 2.22267 2.23230 Alpha virt. eigenvalues -- 2.23556 2.24283 2.24979 2.26283 2.26660 Alpha virt. eigenvalues -- 2.28412 2.28786 2.28997 2.30197 2.30987 Alpha virt. eigenvalues -- 2.31794 2.32753 2.32896 2.33807 2.34194 Alpha virt. eigenvalues -- 2.35110 2.35863 2.37085 2.37862 2.38811 Alpha virt. eigenvalues -- 2.39050 2.40257 2.41802 2.42644 2.43897 Alpha virt. eigenvalues -- 2.44330 2.45622 2.46369 2.46521 2.47070 Alpha virt. eigenvalues -- 2.47914 2.48685 2.49433 2.50483 2.51246 Alpha virt. eigenvalues -- 2.52682 2.54005 2.55486 2.55943 2.57005 Alpha virt. eigenvalues -- 2.58075 2.60141 2.61005 2.61806 2.62478 Alpha virt. eigenvalues -- 2.63236 2.64400 2.65875 2.67664 2.68501 Alpha virt. eigenvalues -- 2.69426 2.70086 2.71475 2.73521 2.74648 Alpha virt. eigenvalues -- 2.76629 2.76994 2.77242 2.77689 2.77961 Alpha virt. eigenvalues -- 2.79670 2.81936 2.82312 2.84027 2.85220 Alpha virt. eigenvalues -- 2.86099 2.87197 2.87455 2.88311 2.89593 Alpha virt. eigenvalues -- 2.90020 2.91607 2.91834 2.93023 2.93716 Alpha virt. eigenvalues -- 2.94460 2.94956 2.96025 2.96368 2.97197 Alpha virt. eigenvalues -- 2.97544 2.98165 2.98902 2.99145 3.00454 Alpha virt. eigenvalues -- 3.01067 3.01449 3.01781 3.02518 3.02844 Alpha virt. eigenvalues -- 3.03798 3.04308 3.04999 3.05504 3.06318 Alpha virt. eigenvalues -- 3.07404 3.08528 3.08921 3.09849 3.10940 Alpha virt. eigenvalues -- 3.11033 3.11701 3.12267 3.13297 3.13872 Alpha virt. eigenvalues -- 3.14971 3.15549 3.16027 3.16710 3.16839 Alpha virt. eigenvalues -- 3.17613 3.18705 3.19256 3.19626 3.20274 Alpha virt. eigenvalues -- 3.20346 3.21811 3.22783 3.23654 3.23933 Alpha virt. eigenvalues -- 3.24070 3.24720 3.25462 3.25786 3.26628 Alpha virt. eigenvalues -- 3.27820 3.28558 3.28850 3.29374 3.30348 Alpha virt. eigenvalues -- 3.30933 3.31300 3.32322 3.33204 3.33645 Alpha virt. eigenvalues -- 3.34720 3.35609 3.35954 3.36264 3.36544 Alpha virt. eigenvalues -- 3.37482 3.38673 3.38805 3.40112 3.40376 Alpha virt. eigenvalues -- 3.41012 3.41484 3.42086 3.43365 3.43750 Alpha virt. eigenvalues -- 3.43835 3.44681 3.45253 3.45488 3.45727 Alpha virt. eigenvalues -- 3.46848 3.47323 3.47915 3.48187 3.48842 Alpha virt. eigenvalues -- 3.49581 3.50133 3.51413 3.51769 3.52538 Alpha virt. eigenvalues -- 3.53245 3.53959 3.54751 3.54969 3.55244 Alpha virt. eigenvalues -- 3.55841 3.56144 3.56617 3.57863 3.58095 Alpha virt. eigenvalues -- 3.58562 3.59268 3.59749 3.59979 3.61049 Alpha virt. eigenvalues -- 3.61849 3.62213 3.62463 3.63131 3.63445 Alpha virt. eigenvalues -- 3.64169 3.64903 3.65392 3.65882 3.66269 Alpha virt. eigenvalues -- 3.66516 3.67701 3.68205 3.68768 3.69759 Alpha virt. eigenvalues -- 3.70177 3.70489 3.71277 3.71858 3.72111 Alpha virt. eigenvalues -- 3.72634 3.73930 3.74298 3.74434 3.74960 Alpha virt. eigenvalues -- 3.75749 3.76208 3.76602 3.77561 3.78173 Alpha virt. eigenvalues -- 3.78659 3.78825 3.80197 3.80821 3.81565 Alpha virt. eigenvalues -- 3.82713 3.83652 3.84334 3.84882 3.85764 Alpha virt. eigenvalues -- 3.86292 3.86817 3.87072 3.87833 3.88497 Alpha virt. eigenvalues -- 3.89339 3.89574 3.90753 3.91084 3.91626 Alpha virt. eigenvalues -- 3.92279 3.92925 3.94017 3.94829 3.95428 Alpha virt. eigenvalues -- 3.95743 3.97510 3.97644 3.98051 3.98856 Alpha virt. eigenvalues -- 4.00375 4.00845 4.01587 4.02194 4.03566 Alpha virt. eigenvalues -- 4.04181 4.04944 4.05321 4.05784 4.06629 Alpha virt. eigenvalues -- 4.07707 4.08432 4.08678 4.09859 4.10000 Alpha virt. eigenvalues -- 4.10207 4.11355 4.12818 4.14064 4.14243 Alpha virt. eigenvalues -- 4.15012 4.15484 4.15566 4.16132 4.17168 Alpha virt. eigenvalues -- 4.17863 4.18164 4.18956 4.19680 4.20798 Alpha virt. eigenvalues -- 4.21631 4.22463 4.22947 4.23929 4.24659 Alpha virt. eigenvalues -- 4.25082 4.25690 4.26174 4.27044 4.27549 Alpha virt. eigenvalues -- 4.28303 4.28695 4.29456 4.29985 4.30499 Alpha virt. eigenvalues -- 4.30939 4.31565 4.31845 4.32571 4.33634 Alpha virt. eigenvalues -- 4.33994 4.34650 4.35449 4.36245 4.36546 Alpha virt. eigenvalues -- 4.37711 4.38018 4.38635 4.39194 4.39456 Alpha virt. eigenvalues -- 4.40264 4.40608 4.41194 4.41419 4.42695 Alpha virt. eigenvalues -- 4.42896 4.43322 4.43958 4.44564 4.45295 Alpha virt. eigenvalues -- 4.45881 4.46982 4.47335 4.47779 4.49481 Alpha virt. eigenvalues -- 4.49674 4.50248 4.51265 4.51906 4.52426 Alpha virt. eigenvalues -- 4.53411 4.54268 4.55322 4.55634 4.55768 Alpha virt. eigenvalues -- 4.56584 4.57944 4.59083 4.59533 4.60053 Alpha virt. eigenvalues -- 4.60875 4.62147 4.62544 4.63844 4.64586 Alpha virt. eigenvalues -- 4.64752 4.65449 4.66384 4.67404 4.68347 Alpha virt. eigenvalues -- 4.68861 4.69102 4.69998 4.70514 4.71124 Alpha virt. eigenvalues -- 4.71650 4.72616 4.73228 4.74225 4.74842 Alpha virt. eigenvalues -- 4.75906 4.76156 4.77131 4.78095 4.79073 Alpha virt. eigenvalues -- 4.80461 4.80868 4.81286 4.82868 4.83092 Alpha virt. eigenvalues -- 4.83944 4.84709 4.86000 4.86613 4.87222 Alpha virt. eigenvalues -- 4.89486 4.90172 4.90410 4.90640 4.91299 Alpha virt. eigenvalues -- 4.92490 4.92570 4.93844 4.95023 4.96018 Alpha virt. eigenvalues -- 4.97033 4.97896 4.98919 4.99921 5.00918 Alpha virt. eigenvalues -- 5.01423 5.01866 5.03442 5.03640 5.04421 Alpha virt. eigenvalues -- 5.06004 5.06112 5.06551 5.07313 5.08633 Alpha virt. eigenvalues -- 5.09211 5.10259 5.10493 5.12034 5.13421 Alpha virt. eigenvalues -- 5.14268 5.15197 5.15710 5.17671 5.17768 Alpha virt. eigenvalues -- 5.18694 5.19276 5.20336 5.20791 5.22164 Alpha virt. eigenvalues -- 5.22737 5.23396 5.24719 5.25496 5.26562 Alpha virt. eigenvalues -- 5.26907 5.28254 5.28520 5.29900 5.31408 Alpha virt. eigenvalues -- 5.31841 5.32045 5.33867 5.34138 5.35174 Alpha virt. eigenvalues -- 5.37551 5.38423 5.38913 5.39785 5.40709 Alpha virt. eigenvalues -- 5.41821 5.42087 5.43770 5.44260 5.45523 Alpha virt. eigenvalues -- 5.46131 5.46986 5.48043 5.48996 5.49871 Alpha virt. eigenvalues -- 5.50738 5.51737 5.53673 5.53945 5.54581 Alpha virt. eigenvalues -- 5.54860 5.56575 5.57695 5.59122 5.59901 Alpha virt. eigenvalues -- 5.60180 5.61928 5.62827 5.64028 5.64586 Alpha virt. eigenvalues -- 5.66067 5.66957 5.68430 5.71196 5.71910 Alpha virt. eigenvalues -- 5.72272 5.73538 5.73924 5.74945 5.75647 Alpha virt. eigenvalues -- 5.76022 5.76402 5.77952 5.79543 5.80325 Alpha virt. eigenvalues -- 5.81152 5.82265 5.82579 5.84063 5.86072 Alpha virt. eigenvalues -- 5.87059 5.87733 5.88991 5.89455 5.91707 Alpha virt. eigenvalues -- 5.92514 5.93566 5.93711 5.94865 5.97480 Alpha virt. eigenvalues -- 5.98193 5.98525 6.00619 6.04913 6.07605 Alpha virt. eigenvalues -- 6.09048 6.10852 6.13913 6.16915 6.20347 Alpha virt. eigenvalues -- 6.22942 6.26786 6.30615 6.31917 6.32353 Alpha virt. eigenvalues -- 6.34086 6.46438 6.50137 6.52403 6.66524 Alpha virt. eigenvalues -- 6.70449 6.73710 6.86667 6.87203 6.87352 Alpha virt. eigenvalues -- 6.90993 7.02131 7.03903 7.12559 7.16557 Alpha virt. eigenvalues -- 7.23788 7.26026 7.33214 7.40751 7.43095 Alpha virt. eigenvalues -- 7.43686 7.47915 7.56340 7.59192 7.73181 Alpha virt. eigenvalues -- 7.79282 7.81351 7.87827 7.88985 8.27472 Alpha virt. eigenvalues -- 8.32090 8.33053 8.42589 8.50190 8.51445 Alpha virt. eigenvalues -- 11.20254 11.23442 11.65619 23.33994 23.41385 Alpha virt. eigenvalues -- 23.52259 23.57442 23.60506 23.61643 23.67272 Alpha virt. eigenvalues -- 23.73062 23.85453 23.87664 23.90556 23.96897 Alpha virt. eigenvalues -- 24.00910 24.05448 27.05713 44.52069 44.77280 Alpha virt. eigenvalues -- 45.05517 45.09534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.586675 0.097942 -0.210471 -0.007091 -0.045668 -0.024223 2 C 0.097942 6.800985 0.181906 0.146109 -0.162017 -0.079730 3 H -0.210471 0.181906 0.886251 -0.176361 -0.017474 0.004535 4 H -0.007091 0.146109 -0.176361 0.765200 -0.082811 -0.009688 5 C -0.045668 -0.162017 -0.017474 -0.082811 6.065897 0.309418 6 H -0.024223 -0.079730 0.004535 -0.009688 0.309418 0.649384 7 C 0.016615 0.047262 -0.003714 0.002330 0.028944 0.004507 8 H -0.002335 0.004811 0.006524 -0.004244 0.031806 -0.015157 9 C -0.009471 -0.010506 0.004426 0.000318 -0.074919 0.013199 10 H 0.001247 0.002860 0.005149 -0.000102 -0.002970 0.001261 11 C 0.086948 -0.011446 -0.003541 -0.004654 0.039250 0.009440 12 C -0.030355 -0.003317 0.002733 0.000229 0.001890 0.000131 13 H -0.005503 0.002440 0.000462 -0.000008 -0.000694 -0.000051 14 C -0.059564 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-0.000205 14 C 0.017410 -0.003702 0.000272 -0.000090 0.000018 -0.000053 15 H -0.001079 0.000156 -0.000046 0.000002 0.000000 0.000003 16 C 0.047446 -0.016786 0.001311 0.000187 -0.000054 -0.000270 17 H 0.002889 0.005777 -0.000990 -0.000009 -0.000003 0.000177 18 C -0.027237 0.002370 -0.000027 0.000007 0.000006 -0.000017 19 H -0.001295 0.002345 -0.000043 0.000000 -0.000001 0.000001 20 H 0.007210 -0.000246 -0.000011 0.000000 0.000000 0.000000 21 C -0.381627 0.000254 0.000013 -0.000049 -0.000019 0.000030 22 H -0.062503 -0.001096 -0.000070 0.000005 -0.000007 0.000004 23 O -0.098544 -0.119333 0.066476 -0.000114 0.007074 -0.012562 24 H -0.037558 -0.006206 -0.008942 -0.001570 -0.000189 0.000859 25 H 1.628957 -0.007025 0.007295 -0.000615 0.000384 0.000143 26 O -0.007025 9.107587 -0.100666 -0.005289 -0.015117 0.004688 27 C 0.007295 -0.100666 7.643150 0.344273 0.391452 0.320561 28 H -0.000615 -0.005289 0.344273 0.371446 0.016802 0.011248 29 H 0.000384 -0.015117 0.391452 0.016802 0.332777 0.016068 30 H 0.000143 0.004688 0.320561 0.011248 0.016068 0.363991 31 C -0.009737 -0.081488 0.018707 0.000134 -0.011962 0.004543 32 H 0.000499 -0.023147 0.003341 -0.000084 0.000607 0.000279 33 H -0.000894 0.001254 -0.000464 0.000000 -0.000078 -0.000115 34 H 0.002517 0.004923 -0.002100 0.000043 -0.000108 0.000097 35 O 0.005122 -0.022655 -0.068640 0.038630 0.003926 -0.006695 36 H 0.000360 0.010399 0.053053 -0.018187 0.000299 0.002810 37 Cl 0.008169 -0.000050 -0.000012 -0.000006 0.000014 0.000005 38 H -0.001657 0.003706 -0.000413 -0.000160 -0.000048 0.000084 39 Br -0.004512 0.001395 0.000093 0.000048 -0.000005 -0.000015 40 O -0.000383 0.000183 -0.000016 0.000000 0.000001 0.000000 41 C -0.000038 0.000132 -0.000008 0.000000 0.000000 0.000001 42 H -0.000001 -0.000013 0.000000 0.000000 0.000000 0.000000 43 H -0.000127 0.000037 -0.000002 0.000000 0.000000 0.000000 44 H -0.000171 0.000037 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.012893 -0.001358 0.005217 -0.000045 -0.009038 0.001474 2 C 0.085092 -0.001918 0.023406 0.009848 -0.000964 -0.000374 3 H -0.008013 0.001889 -0.013139 -0.011927 0.000219 -0.000033 4 H 0.051530 0.000900 0.002424 0.000601 -0.000153 0.000001 5 C -0.528523 -0.031636 -0.049367 -0.066646 0.004886 -0.000275 6 H -0.072853 -0.011797 -0.006399 0.000975 -0.001816 0.000125 7 C 0.015021 0.003975 0.000772 -0.005049 0.045894 -0.026175 8 H 0.006274 -0.001814 0.000416 0.000240 -0.013631 0.016626 9 C -0.002261 0.000222 0.000368 -0.000059 -0.531705 -0.009207 10 H -0.001892 0.000385 -0.000059 -0.000211 -0.116586 0.029566 11 C 0.004398 0.000219 -0.000336 -0.000361 0.088921 0.026739 12 C -0.000324 0.000012 0.000003 -0.000009 0.042885 0.005251 13 H 0.000073 -0.000004 -0.000003 0.000000 0.018692 -0.007521 14 C -0.000167 0.000000 0.000031 0.000100 0.009265 -0.001065 15 H 0.000012 0.000000 0.000000 -0.000001 0.001136 -0.000109 16 C -0.002993 -0.000151 -0.000293 0.000759 0.010795 -0.001688 17 H 0.000589 -0.000018 -0.000015 -0.000252 -0.000490 0.000026 18 C -0.000133 -0.000020 -0.000007 0.000022 0.000446 -0.000001 19 H -0.000340 -0.000011 -0.000032 0.000040 -0.000057 0.000000 20 H -0.000105 0.000001 -0.000009 0.000016 0.000014 0.000000 21 C -0.001617 0.000081 -0.000082 -0.000430 -0.001406 0.000067 22 H -0.000257 -0.000004 -0.000031 -0.000038 0.000043 -0.000004 23 O 0.005017 0.000219 -0.000684 0.002278 0.106229 -0.030755 24 H 0.000296 0.000048 -0.000051 0.000015 0.037721 -0.002747 25 H -0.009737 0.000499 -0.000894 0.002517 0.005122 0.000360 26 O -0.081488 -0.023147 0.001254 0.004923 -0.022655 0.010399 27 C 0.018707 0.003341 -0.000464 -0.002100 -0.068640 0.053053 28 H 0.000134 -0.000084 0.000000 0.000043 0.038630 -0.018187 29 H -0.011962 0.000607 -0.000078 -0.000108 0.003926 0.000299 30 H 0.004543 0.000279 -0.000115 0.000097 -0.006695 0.002810 31 C 6.940609 0.401710 0.385801 0.375400 0.000061 0.000011 32 H 0.401710 0.354244 0.014018 0.020560 0.000002 0.000006 33 H 0.385801 0.014018 0.332829 0.018240 0.000009 -0.000001 34 H 0.375400 0.020560 0.018240 0.355124 0.000048 -0.000003 35 O 0.000061 0.000002 0.000009 0.000048 8.898188 0.039206 36 H 0.000011 0.000006 -0.000001 -0.000003 0.039206 0.772908 37 Cl -0.000605 0.000039 0.000018 -0.000156 0.000040 0.000000 38 H 0.000003 0.000000 0.000000 0.000000 -0.020855 0.008095 39 Br -0.000043 0.000000 0.000010 -0.000003 -0.000224 -0.000066 40 O 0.000007 -0.000002 0.000002 0.000011 -0.000157 0.000016 41 C 0.000045 0.000002 0.000000 -0.000049 -0.000018 0.000002 42 H 0.000002 0.000000 0.000000 -0.000001 -0.000003 0.000000 43 H -0.000008 0.000001 0.000002 -0.000016 0.000000 0.000000 44 H -0.000004 0.000000 0.000000 -0.000002 -0.000004 0.000000 37 38 39 40 41 42 1 C -0.098180 0.004085 -0.037513 -0.009244 0.000494 0.000803 2 C 0.027963 0.001643 -0.001800 -0.000598 0.003551 0.000121 3 H 0.014330 0.000161 -0.000536 0.000303 -0.002936 -0.000189 4 H -0.092921 -0.000022 -0.000467 0.000008 0.000003 0.000003 5 C 0.015463 0.000081 0.000986 0.000141 0.000266 -0.000007 6 H 0.000546 0.000024 0.000225 -0.000009 0.000011 0.000000 7 C -0.001810 -0.002488 -0.001373 -0.000032 0.000156 0.000018 8 H 0.000948 -0.000817 0.000418 -0.000003 0.000005 0.000000 9 C 0.001182 -0.010124 0.002235 -0.001041 -0.000696 -0.000056 10 H 0.000139 0.012466 0.000086 -0.000281 -0.000004 0.000000 11 C -0.000923 0.010168 0.114139 0.002446 0.004228 0.000903 12 C 0.000964 0.368448 -0.185907 -0.013923 -0.001697 0.000849 13 H -0.000003 -0.037630 0.006480 0.002135 0.001071 0.000231 14 C -0.001357 -0.070272 0.195789 -0.175862 -0.007470 0.003743 15 H -0.000237 0.000543 -0.168049 0.035590 0.013402 -0.005010 16 C 0.048469 -0.018129 -0.047959 0.103860 -0.035622 -0.014438 17 H -0.004293 -0.007895 -0.004836 -0.066187 -0.022386 0.001456 18 C 0.026436 0.004610 0.036846 -0.024235 0.056506 0.003113 19 H 0.012033 0.000024 -0.013204 0.027462 -0.027813 -0.003712 20 H -0.002001 0.000095 -0.010524 -0.034775 0.005345 0.002498 21 C 0.052256 -0.007344 0.020156 0.014180 0.000578 -0.000941 22 H -0.055149 0.000392 -0.024068 0.004140 -0.000392 -0.000002 23 O 0.013842 -0.033554 0.057272 -0.003846 0.002251 0.007980 24 H -0.000851 -0.028858 -0.014449 0.000400 0.000194 0.000007 25 H 0.008169 -0.001657 -0.004512 -0.000383 -0.000038 -0.000001 26 O -0.000050 0.003706 0.001395 0.000183 0.000132 -0.000013 27 C -0.000012 -0.000413 0.000093 -0.000016 -0.000008 0.000000 28 H -0.000006 -0.000160 0.000048 0.000000 0.000000 0.000000 29 H 0.000014 -0.000048 -0.000005 0.000001 0.000000 0.000000 30 H 0.000005 0.000084 -0.000015 0.000000 0.000001 0.000000 31 C -0.000605 0.000003 -0.000043 0.000007 0.000045 0.000002 32 H 0.000039 0.000000 0.000000 -0.000002 0.000002 0.000000 33 H 0.000018 0.000000 0.000010 0.000002 0.000000 0.000000 34 H -0.000156 0.000000 -0.000003 0.000011 -0.000049 -0.000001 35 O 0.000040 -0.020855 -0.000224 -0.000157 -0.000018 -0.000003 36 H 0.000000 0.008095 -0.000066 0.000016 0.000002 0.000000 37 Cl 17.418864 0.000198 0.000411 -0.001222 -0.001079 -0.000036 38 H 0.000198 0.641182 0.001525 -0.000297 0.000093 0.000033 39 Br 0.000411 0.001525 35.411779 0.008167 0.000556 0.000142 40 O -0.001222 -0.000297 0.008167 8.923757 0.064031 -0.004124 41 C -0.001079 0.000093 0.000556 0.064031 5.336371 0.375441 42 H -0.000036 0.000033 0.000142 -0.004124 0.375441 0.416635 43 H 0.000110 0.000030 -0.000390 -0.015847 0.364755 0.006112 44 H 0.000411 -0.000017 0.000192 -0.000385 0.380742 0.016369 43 44 1 C -0.000814 -0.001901 2 C -0.001640 -0.000109 3 H 0.001024 -0.000270 4 H -0.000122 -0.000074 5 C -0.000079 0.000106 6 H -0.000001 0.000002 7 C -0.000025 0.000015 8 H -0.000001 0.000000 9 C 0.000147 -0.000088 10 H 0.000021 0.000002 11 C -0.001169 0.000769 12 C 0.000605 -0.000012 13 H -0.000173 0.000030 14 C 0.005568 0.002865 15 H 0.004019 -0.000439 16 C 0.013375 -0.008119 17 H -0.015354 0.012893 18 C -0.022064 -0.033260 19 H 0.002945 0.004712 20 H -0.001261 0.000761 21 C -0.000495 -0.000716 22 H -0.000291 0.000924 23 O 0.008440 0.003475 24 H -0.000033 0.000027 25 H -0.000127 -0.000171 26 O 0.000037 0.000037 27 C -0.000002 0.000000 28 H 0.000000 0.000000 29 H 0.000000 0.000000 30 H 0.000000 0.000000 31 C -0.000008 -0.000004 32 H 0.000001 0.000000 33 H 0.000002 0.000000 34 H -0.000016 -0.000002 35 O 0.000000 -0.000004 36 H 0.000000 0.000000 37 Cl 0.000110 0.000411 38 H 0.000030 -0.000017 39 Br -0.000390 0.000192 40 O -0.015847 -0.000385 41 C 0.364755 0.380742 42 H 0.006112 0.016369 43 H 0.520034 0.011585 44 H 0.011585 0.464945 Mulliken charges: 1 1 C 0.087960 2 C -0.967342 3 H 0.321916 4 H 0.414225 5 C 0.795018 6 H 0.374836 7 C 0.663745 8 H 0.346060 9 C -0.163267 10 H 0.401754 11 C -0.064929 12 C -0.456795 13 H 0.381669 14 C 0.000404 15 H 0.336821 16 C 0.130551 17 H 0.110965 18 C -0.705323 19 H 0.422290 20 H 0.348991 21 C 0.170380 22 H 0.250662 23 O -0.054191 24 H 0.378712 25 H 0.348339 26 O -0.458209 27 C -1.749494 28 H 0.260080 29 H 0.307141 30 H 0.329291 31 C -1.559114 32 H 0.268706 33 H 0.287238 34 H 0.295609 35 O -0.557286 36 H 0.131173 37 Cl -0.381958 38 H 0.182891 39 Br -0.343008 40 O -0.834369 41 C -0.510025 42 H 0.192073 43 H 0.121102 44 H 0.144707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.436299 2 C -0.231201 5 C 1.169854 7 C 1.009806 9 C 0.238487 11 C 0.313783 12 C 0.107764 14 C 0.337225 16 C 0.241516 18 C 0.065958 21 C 0.421042 23 O -0.054191 26 O -0.458209 27 C -0.852982 31 C -0.707561 35 O -0.426113 37 Cl -0.381958 39 Br -0.343008 40 O -0.834369 41 C -0.052143 APT charges: 1 1 C 0.562508 2 C -0.100704 3 H 0.003660 4 H 0.035656 5 C 0.752037 6 H -0.078062 7 C 0.598428 8 H -0.062253 9 C 0.582052 10 H -0.060371 11 C 0.574038 12 C -0.049350 13 H 0.005272 14 C 0.361087 15 H 0.079536 16 C 1.274211 17 H 0.005699 18 C -0.101355 19 H 0.041830 20 H 0.076192 21 C 0.451927 22 H -0.006834 23 O -1.377447 24 H -0.023926 25 H -0.004388 26 O -1.058192 27 C -0.026117 28 H 0.004002 29 H -0.005142 30 H -0.008712 31 C -0.003942 32 H -0.015264 33 H -0.002418 34 H -0.004897 35 O -0.832483 36 H 0.342363 37 Cl -0.404050 38 H 0.054285 39 Br -0.349270 40 O -1.547137 41 C 0.913494 42 H -0.200459 43 H -0.198819 44 H -0.196683 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.558119 2 C -0.061389 5 C 0.673975 7 C 0.536175 9 C 0.521681 11 C 0.550112 12 C 0.010207 14 C 0.440623 16 C 1.279910 18 C 0.016667 21 C 0.445094 23 O -1.377447 26 O -1.058192 27 C -0.035969 31 C -0.026521 35 O -0.490120 37 Cl -0.404050 39 Br -0.349270 40 O -1.547137 41 C 0.317533 Electronic spatial extent (au): = 7649.5017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.9890 Y= -2.8723 Z= -6.0256 Tot= 15.5000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -163.0232 YY= -135.0048 ZZ= -158.6614 XY= 0.7428 XZ= 19.3406 YZ= -8.3829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7934 YY= 17.2250 ZZ= -6.4316 XY= 0.7428 XZ= 19.3406 YZ= -8.3829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 124.3477 YYY= -80.2085 ZZZ= -93.7202 XYY= 28.7651 XXY= -41.6888 XXZ= -103.2187 XZZ= 44.8628 YZZ= -35.4805 YYZ= 12.7689 XYZ= -1.1748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5342.5807 YYYY= -2890.5228 ZZZZ= -1616.6225 XXXY= 47.1221 XXXZ= 354.9765 YYYX= 47.4376 YYYZ= -58.6421 ZZZX= 288.3712 ZZZY= -17.5498 XXYY= -1232.3285 XXZZ= -1303.7367 YYZZ= -765.0133 XXYZ= -67.3299 YYXZ= 78.1078 ZZXY= 67.6683 N-N= 2.482804797547D+03 E-N=-1.419054864855D+04 KE= 3.874639284606D+03 Exact polarizability: 313.290 -3.583 306.625 -6.379 0.539 286.063 Approx polarizability: 236.988 -1.998 241.622 -0.983 -0.511 238.534 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 0.000000611 0.000000765 0.000001321 2 6 0.000001307 -0.000000020 0.000001053 3 1 0.000000601 -0.000000467 0.000000647 4 1 0.000000666 -0.000000526 0.000000984 5 6 0.000000678 -0.000000791 0.000001806 6 1 0.000000772 -0.000000367 0.000001212 7 6 -0.000000672 -0.000000445 0.000000201 8 1 -0.000000124 -0.000000508 0.000000239 9 6 -0.000001642 -0.000000830 -0.000000540 10 1 -0.000000702 -0.000000834 -0.000000193 11 6 -0.000000460 0.000000304 -0.000000766 12 6 -0.000001418 -0.000000299 -0.000002291 13 1 -0.000000707 -0.000000230 -0.000000289 14 6 -0.000000741 0.000001393 -0.000001869 15 1 -0.000000599 0.000000481 -0.000000524 16 6 0.000000287 0.000000509 -0.000001934 17 1 0.000000345 0.000000062 -0.000000573 18 6 0.000000629 0.000000591 -0.000000923 19 1 0.000000776 0.000000157 0.000000106 20 1 0.000000597 0.000000814 -0.000000535 21 6 0.000001085 0.000000339 0.000000011 22 1 0.000001280 0.000001202 0.000000301 23 8 -0.000000753 0.000000127 -0.000000156 24 1 -0.000000496 0.000000520 -0.000000210 25 1 0.000002132 -0.000000242 0.000000542 26 8 -0.000000039 -0.000002226 0.000001007 27 6 -0.000001467 -0.000002936 0.000000728 28 1 -0.000000559 -0.000000355 0.000000351 29 1 0.000000099 -0.000000824 0.000000521 30 1 -0.000000669 -0.000001040 0.000000037 31 6 0.000000753 -0.000002325 0.000002387 32 1 0.000000628 -0.000001272 0.000001261 33 1 0.000000672 -0.000001019 0.000001447 34 1 0.000000264 -0.000001228 0.000000832 35 8 -0.000001523 -0.000000991 -0.000000908 36 1 -0.000001299 -0.000000092 -0.000000973 37 17 0.000004434 0.000003539 0.000001697 38 1 -0.000000587 0.000000627 -0.000000803 39 35 -0.000001003 0.000006307 -0.000004592 40 8 0.000002267 0.000012726 0.000001333 41 6 0.000005054 0.000020701 0.000013238 42 1 0.000021643 0.000007409 -0.000032278 43 1 -0.000046010 -0.000003588 -0.000011912 44 1 0.000013889 -0.000035118 0.000029006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046010 RMS 0.000007336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04844 0.00022 0.00028 0.00082 0.00090 Eigenvalues --- 0.00128 0.00138 0.00211 0.00234 0.00251 Eigenvalues --- 0.00295 0.00383 0.00406 0.00440 0.00542 Eigenvalues --- 0.00586 0.00692 0.01034 0.01235 0.01336 Eigenvalues --- 0.01584 0.01699 0.01778 0.01964 0.02188 Eigenvalues --- 0.02430 0.02513 0.02589 0.02801 0.03333 Eigenvalues --- 0.03677 0.03943 0.04143 0.04168 0.04814 Eigenvalues --- 0.04821 0.04902 0.04928 0.05324 0.05438 Eigenvalues --- 0.05492 0.05635 0.05712 0.05955 0.06131 Eigenvalues --- 0.06250 0.06321 0.06471 0.06661 0.06824 Eigenvalues --- 0.07349 0.07861 0.08405 0.08981 0.09138 Eigenvalues --- 0.09403 0.09662 0.09969 0.10527 0.10837 Eigenvalues --- 0.11282 0.11434 0.12146 0.12815 0.13329 Eigenvalues --- 0.13745 0.14443 0.14570 0.14775 0.15246 Eigenvalues --- 0.15522 0.15890 0.16104 0.16851 0.18187 Eigenvalues --- 0.18955 0.19364 0.20006 0.21211 0.23745 Eigenvalues --- 0.24972 0.26894 0.28579 0.30397 0.31076 Eigenvalues --- 0.32401 0.34973 0.35932 0.38122 0.41458 Eigenvalues --- 0.44562 0.46169 0.49864 0.52717 0.54066 Eigenvalues --- 0.56181 0.59009 0.60513 0.64673 0.66235 Eigenvalues --- 0.67452 0.68799 0.69095 0.71244 0.72977 Eigenvalues --- 0.73625 0.74139 0.75021 0.76473 0.79328 Eigenvalues --- 0.80512 0.81074 0.82879 0.83110 0.84363 Eigenvalues --- 0.85988 0.86660 0.87068 0.87624 0.89038 Eigenvalues --- 0.91304 0.92016 0.94616 0.96050 0.98498 Eigenvalues --- 1.16264 Eigenvectors required to have negative eigenvalues: X16 Z16 X40 Z40 X23 1 0.64272 -0.36914 -0.28898 0.24946 -0.23018 Y15 Y42 Z42 Y20 Z17 1 0.21279 0.16128 0.13252 -0.12612 -0.11778 RFO step: Lambda0=4.475777388D-12 Lambda=-9.52370395D-08. Linear search not attempted -- option 19 set. TrRot= -0.000007 -0.000006 -0.000071 -0.000002 -0.000012 -0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.22873 0.00000 0.00000 0.00009 0.00010 1.22884 Y1 1.87885 0.00000 0.00000 -0.00005 -0.00006 1.87879 Z1 -1.35325 0.00000 0.00000 -0.00012 -0.00018 -1.35343 X2 3.05287 0.00000 0.00000 -0.00011 -0.00010 3.05277 Y2 3.70647 0.00000 0.00000 0.00002 0.00000 3.70647 Z2 -0.13057 0.00000 0.00000 0.00008 0.00004 -0.13053 X3 2.37901 0.00000 0.00000 -0.00034 -0.00035 2.37866 Y3 4.19028 0.00000 0.00000 -0.00002 -0.00003 4.19025 Z3 1.75968 0.00000 0.00000 0.00001 -0.00003 1.75964 X4 3.07460 0.00000 0.00000 -0.00004 0.00000 3.07459 Y4 5.44177 0.00000 0.00000 0.00003 0.00001 5.44178 Z4 -1.23742 0.00000 0.00000 0.00009 0.00006 -1.23736 X5 5.75416 0.00000 0.00000 -0.00011 -0.00010 5.75405 Y5 2.69466 0.00000 0.00000 0.00006 0.00003 2.69469 Z5 0.00763 0.00000 0.00000 0.00037 0.00037 0.00799 X6 6.46838 0.00000 0.00000 0.00016 0.00018 6.46856 Y6 2.46926 0.00000 0.00000 0.00020 0.00016 2.46942 Z6 -1.92205 0.00000 0.00000 0.00046 0.00046 -1.92159 X7 5.89566 0.00000 0.00000 -0.00012 -0.00013 5.89552 Y7 -1.88920 0.00000 0.00000 0.00007 0.00004 -1.88916 Z7 -0.27674 0.00000 0.00000 0.00011 0.00011 -0.27663 X8 5.58064 0.00000 0.00000 -0.00004 -0.00002 5.58062 Y8 -1.40335 0.00000 0.00000 0.00017 0.00014 -1.40321 Z8 -2.26353 0.00000 0.00000 0.00012 0.00012 -2.26341 X9 3.74571 0.00000 0.00000 -0.00013 -0.00016 3.74556 Y9 -3.61295 0.00000 0.00000 -0.00001 -0.00004 -3.61299 Z9 0.63368 0.00000 0.00000 -0.00006 -0.00009 0.63359 X10 3.83016 0.00000 0.00000 -0.00016 -0.00022 3.82995 Y10 -3.64913 0.00000 0.00000 -0.00016 -0.00018 -3.64931 Z10 2.70103 0.00000 0.00000 -0.00006 -0.00009 2.70094 X11 1.10720 0.00000 0.00000 -0.00012 -0.00014 1.10706 Y11 -2.76433 0.00000 0.00000 0.00001 0.00000 -2.76433 Z11 -0.17149 0.00000 0.00000 -0.00005 -0.00011 -0.17160 X12 -1.00397 0.00000 0.00000 -0.00012 -0.00016 -1.00413 Y12 -4.11462 0.00000 0.00000 0.00011 0.00011 -4.11451 Z12 1.23039 0.00000 0.00000 0.00005 -0.00004 1.23035 X13 -0.45001 0.00000 0.00000 -0.00012 -0.00018 -0.45019 Y13 -4.41751 0.00000 0.00000 0.00027 0.00027 -4.41725 Z13 3.19489 0.00000 0.00000 0.00007 0.00000 3.19488 X14 -3.26593 0.00000 0.00000 -0.00013 -0.00016 -3.26609 Y14 -2.34751 0.00000 0.00000 0.00009 0.00010 -2.34741 Z14 1.22216 0.00000 0.00000 -0.00008 -0.00019 1.22198 X15 -4.63236 0.00000 0.00000 -0.00012 -0.00017 -4.63252 Y15 -2.77854 0.00000 0.00000 0.00018 0.00019 -2.77835 Z15 2.67962 0.00000 0.00000 -0.00004 -0.00016 2.67946 X16 -2.24352 0.00000 0.00000 -0.00021 -0.00023 -2.24375 Y16 0.25405 0.00000 0.00000 0.00017 0.00017 0.25422 Z16 1.75610 0.00000 0.00000 -0.00027 -0.00037 1.75573 X17 -1.65880 0.00000 0.00000 -0.00015 -0.00020 -1.65900 Y17 0.43920 0.00000 0.00000 0.00040 0.00040 0.43960 Z17 3.69834 0.00000 0.00000 -0.00032 -0.00041 3.69793 X18 -2.99612 0.00000 0.00000 -0.00017 -0.00017 -2.99630 Y18 2.64993 0.00000 0.00000 -0.00002 -0.00001 2.64992 Z18 0.42457 0.00000 0.00000 -0.00064 -0.00075 0.42382 X19 -2.63271 0.00000 0.00000 -0.00045 -0.00045 -2.63317 Y19 4.25603 0.00000 0.00000 0.00014 0.00015 4.25618 Z19 1.65345 0.00000 0.00000 -0.00077 -0.00087 1.65258 X20 -5.00086 0.00000 0.00000 -0.00010 -0.00009 -5.00096 Y20 2.60104 0.00000 0.00000 -0.00021 -0.00019 2.60085 Z20 -0.00060 0.00000 0.00000 -0.00095 -0.00108 -0.00167 X21 -1.42984 0.00000 0.00000 0.00013 0.00016 -1.42968 Y21 2.83735 0.00000 0.00000 -0.00018 -0.00018 2.83717 Z21 -1.98523 0.00000 0.00000 -0.00048 -0.00056 -1.98580 X22 -2.22472 0.00000 0.00000 0.00034 0.00038 -2.22435 Y22 1.62787 0.00000 0.00000 -0.00033 -0.00033 1.62754 Z22 -3.43840 0.00000 0.00000 -0.00046 -0.00056 -3.43896 X23 0.66393 0.00000 0.00000 -0.00007 -0.00008 0.66385 Y23 -0.13197 0.00000 0.00000 0.00001 0.00000 -0.13197 Z23 0.45364 0.00000 0.00000 -0.00015 -0.00021 0.45343 X24 0.90538 0.00000 0.00000 -0.00016 -0.00016 0.90522 Y24 -2.97279 0.00000 0.00000 -0.00008 -0.00009 -2.97288 Z24 -2.21393 0.00000 0.00000 -0.00004 -0.00010 -2.21403 X25 2.06465 0.00000 0.00000 0.00035 0.00038 2.06503 Y25 0.99183 0.00000 0.00000 -0.00005 -0.00007 0.99177 Z25 -3.01009 0.00000 0.00000 0.00001 -0.00004 -3.01012 X26 5.83766 0.00000 0.00000 -0.00021 -0.00023 5.83743 Y26 0.31550 0.00000 0.00000 -0.00001 -0.00005 0.31545 Z26 1.24568 0.00000 0.00000 0.00024 0.00023 1.24591 X27 8.46787 0.00000 0.00000 -0.00012 -0.00014 8.46773 Y27 -3.13742 0.00000 0.00000 0.00008 0.00004 -3.13738 Z27 -0.03447 0.00000 0.00000 0.00016 0.00018 -0.03429 X28 8.62585 0.00000 0.00000 -0.00005 -0.00006 8.62579 Y28 -4.78307 0.00000 0.00000 0.00016 0.00012 -4.78295 Z28 -1.26023 0.00000 0.00000 0.00006 0.00009 -1.26014 X29 9.92665 0.00000 0.00000 -0.00010 -0.00011 9.92654 Y29 -1.78984 0.00000 0.00000 0.00013 0.00008 -1.78977 Z29 -0.57612 0.00000 0.00000 0.00031 0.00035 -0.57576 X30 8.80886 0.00000 0.00000 -0.00021 -0.00026 8.80860 Y30 -3.71295 0.00000 0.00000 -0.00003 -0.00008 -3.71303 Z30 1.91678 0.00000 0.00000 0.00014 0.00017 1.91694 X31 7.46179 0.00000 0.00000 -0.00033 -0.00034 7.46145 Y31 4.50110 0.00000 0.00000 0.00000 -0.00004 4.50106 Z31 1.42987 0.00000 0.00000 0.00072 0.00074 1.43061 X32 9.39725 0.00000 0.00000 -0.00031 -0.00032 9.39694 Y32 3.80189 0.00000 0.00000 0.00005 0.00000 3.80189 Z32 1.42915 0.00000 0.00000 0.00091 0.00095 1.43010 X33 7.43258 0.00000 0.00000 -0.00028 -0.00026 7.43232 Y33 6.36440 0.00000 0.00000 0.00006 0.00003 6.36443 Z33 0.55248 0.00000 0.00000 0.00086 0.00088 0.55336 X34 6.82982 0.00000 0.00000 -0.00058 -0.00061 6.82921 Y34 4.69143 0.00000 0.00000 -0.00017 -0.00021 4.69122 Z34 3.38279 0.00000 0.00000 0.00065 0.00066 3.38346 X35 3.91625 0.00000 0.00000 -0.00007 -0.00010 3.91615 Y35 -6.07835 0.00000 0.00000 0.00005 0.00003 -6.07832 Z35 -0.37506 0.00000 0.00000 -0.00022 -0.00024 -0.37530 X36 5.14449 0.00000 0.00000 -0.00009 -0.00013 5.14436 Y36 -7.02598 0.00000 0.00000 0.00001 -0.00002 -7.02600 Z36 0.55459 0.00000 0.00000 -0.00025 -0.00026 0.55433 X37 -1.48049 0.00000 0.00000 0.00021 0.00027 -1.48022 Y37 5.93905 0.00000 0.00000 -0.00029 -0.00029 5.93875 Z37 -3.29871 0.00000 0.00000 -0.00076 -0.00085 -3.29955 X38 -1.41523 0.00000 0.00000 -0.00012 -0.00015 -1.41538 Y38 -5.94171 0.00000 0.00000 0.00004 0.00004 -5.94167 Z38 0.39724 0.00000 0.00000 0.00019 0.00011 0.39735 X39 -5.15676 0.00000 0.00000 -0.00014 -0.00014 -5.15690 Y39 -2.61134 0.00001 0.00000 -0.00016 -0.00014 -2.61148 Z39 -1.95712 0.00000 0.00000 -0.00006 -0.00019 -1.95730 X40 -5.75827 0.00000 0.00000 0.00038 0.00033 -5.75794 Y40 0.78841 0.00001 0.00000 0.00034 0.00036 0.78877 Z40 4.47944 0.00000 0.00000 0.00003 -0.00010 4.47933 X41 -5.45201 0.00001 0.00000 0.00096 0.00090 -5.45110 Y41 2.97732 0.00002 0.00000 -0.00004 -0.00003 2.97729 Z41 5.81359 0.00001 0.00000 0.00052 0.00038 5.81397 X42 -6.39023 0.00002 0.00000 0.00591 0.00583 -6.38440 Y42 2.96965 0.00001 0.00000 -0.00227 -0.00224 2.96741 Z42 7.68604 -0.00003 0.00000 0.00286 0.00271 7.68875 X43 -3.43282 -0.00005 0.00000 0.00133 0.00126 -3.43155 Y43 3.42800 0.00000 0.00000 0.00228 0.00229 3.43029 Z43 6.23277 -0.00001 0.00000 -0.00441 -0.00452 6.22825 X44 -6.18783 0.00001 0.00000 -0.00361 -0.00365 -6.19148 Y44 4.68438 -0.00004 0.00000 -0.00050 -0.00047 4.68390 Z44 4.83358 0.00003 0.00000 0.00354 0.00339 4.83698 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005830 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-5.094736D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650272 0.994215 -0.716203 2 6 0 1.615455 1.961378 -0.069073 3 1 0 1.258735 2.217384 0.931162 4 1 0 1.627005 2.879667 -0.654783 5 6 0 3.044914 1.425971 0.004230 6 1 0 3.423017 1.306761 -1.016859 7 6 0 3.119776 -0.999700 -0.146386 8 1 0 2.953136 -0.742546 -1.197745 9 6 0 1.982063 -1.911913 0.335279 10 1 0 2.026721 -1.931133 1.429275 11 6 0 0.585831 -1.462822 -0.090807 12 6 0 -0.531365 -2.177305 0.651075 13 1 0 -0.238231 -2.337508 1.690659 14 6 0 -1.728343 -1.242193 0.646641 15 1 0 -2.451426 -1.470239 1.417908 16 6 0 -1.187343 0.134529 0.929090 17 1 0 -0.877903 0.232628 1.956860 18 6 0 -1.585571 1.402275 0.224277 19 1 0 -1.393412 2.252272 0.874506 20 1 0 -2.646393 1.376309 -0.000886 21 6 0 -0.756554 1.501368 -1.050838 22 1 0 -1.177073 0.861258 -1.819820 23 8 0 0.351296 -0.069834 0.239945 24 1 0 0.479022 -1.573181 -1.171613 25 1 0 1.092766 0.524821 -1.592888 26 8 0 3.089035 0.166929 0.659309 27 6 0 4.480931 -1.660231 -0.018145 28 1 0 4.564570 -2.531028 -0.666838 29 1 0 5.252899 -0.947104 -0.304681 30 1 0 4.661311 -1.964849 1.014404 31 6 0 3.948431 2.381857 0.757046 32 1 0 4.972644 2.011874 0.756776 33 1 0 3.933012 3.367911 0.292824 34 1 0 3.613861 2.482486 1.790448 35 8 0 2.072337 -3.216511 -0.198601 36 1 0 2.722276 -3.718001 0.293337 37 17 0 -0.783296 3.142653 -1.746048 38 1 0 -0.748986 -3.144199 0.210268 39 35 0 -2.728914 -1.381937 -1.035760 40 8 0 -3.046972 0.417401 2.370360 41 6 0 -2.884599 1.575514 3.076622 42 1 0 -3.378479 1.570284 4.068709 43 1 0 -1.815900 1.815230 3.295850 44 1 0 -3.276388 2.478614 2.559617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511874 0.000000 3 H 2.140136 1.092363 0.000000 4 H 2.124315 1.089240 1.757686 0.000000 5 C 2.537667 1.528198 2.162399 2.134947 0.000000 6 H 2.806456 2.143386 3.050923 2.414703 1.095352 7 C 3.224724 3.322190 3.869653 4.187640 2.431496 8 H 2.924278 3.220947 4.020501 3.895364 2.481055 9 C 3.365243 3.911558 4.234309 4.905663 3.518624 10 H 3.880122 4.191161 4.248307 5.258029 3.786505 11 C 2.536198 3.575716 3.878291 4.501036 3.794898 12 C 3.650240 4.717642 4.753546 5.651265 5.117790 13 H 4.205092 5.001323 4.854357 6.016570 5.271324 14 C 3.537891 4.685734 4.579548 5.471910 5.505976 15 H 4.499832 5.525091 5.253645 6.312791 6.371521 16 C 2.612064 3.491330 3.212723 4.238513 4.520530 17 H 3.171845 3.648262 3.091365 4.483532 4.541511 18 C 2.459677 3.262701 3.042066 3.643635 4.635772 19 H 2.879185 3.166739 2.652981 3.443148 4.597705 20 H 3.394948 4.302360 4.101969 4.577073 5.691526 21 C 1.532431 2.608046 2.915887 2.781712 3.945886 22 H 2.138886 3.474708 3.916649 3.646113 4.633706 23 O 1.461440 2.412346 2.555894 3.335795 3.090077 24 H 2.613091 3.873008 4.404316 4.627401 4.118413 25 H 1.088443 2.158452 3.043541 2.590513 2.678384 26 O 2.919589 2.433521 2.761932 3.350122 1.419951 27 C 4.712464 4.618399 5.130266 5.400082 3.404011 28 H 5.267969 5.407062 6.002463 6.156708 4.291565 29 H 5.012209 4.663237 5.243532 5.283356 3.256087 30 H 5.276314 5.085904 5.392173 5.955043 3.889839 31 C 3.869609 2.510389 2.700339 2.762263 1.515517 32 H 4.678483 3.457643 3.723676 3.733479 2.150756 33 H 4.174800 2.735027 2.980427 2.540474 2.154793 34 H 4.157055 2.779027 2.520965 3.175610 2.151859 35 O 4.474415 5.199621 5.609414 6.129422 4.747598 36 H 5.245698 5.797564 6.146346 6.754834 5.162182 37 Cl 2.780555 3.156210 3.491914 2.658867 4.545951 38 H 4.465729 5.633430 5.770373 6.533040 5.943280 39 Br 4.143321 5.566488 5.720598 6.105772 6.504077 40 O 4.850690 5.483879 4.883682 6.087718 6.612629 41 C 5.217159 5.504069 4.709800 5.998231 6.679902 42 H 6.281566 6.497197 5.636195 7.005764 7.602683 43 H 4.780444 4.808145 3.899598 5.347347 5.883349 44 H 5.324763 5.577425 4.825707 5.876774 6.899052 6 7 8 9 10 6 H 0.000000 7 C 2.483836 0.000000 8 H 2.110253 1.095104 0.000000 9 C 3.776835 1.535749 2.158834 0.000000 10 H 4.291523 2.131911 3.028567 1.095076 0.000000 11 C 4.071583 2.576519 2.710764 1.527316 2.146189 12 C 5.527916 3.918358 4.197429 2.547053 2.685144 13 H 5.832331 4.054711 4.590381 2.635885 2.315917 14 C 5.983386 4.918532 5.056446 3.783197 3.897134 15 H 6.938941 5.805749 6.048179 4.585083 4.501817 16 C 5.139676 4.581965 4.736692 3.819119 3.853226 17 H 5.338041 4.682278 5.057604 3.925301 3.660199 18 C 5.160959 5.295958 5.217496 4.870747 5.060858 19 H 5.260155 5.655653 5.670594 5.387488 5.431938 20 H 6.154248 6.238213 6.105468 5.687532 5.901062 21 C 4.184237 4.700991 4.338033 4.590406 5.067509 22 H 4.690847 4.972571 4.474124 4.723882 5.349613 23 O 3.593055 2.945911 3.047797 2.462061 2.772362 24 H 4.121301 2.890251 2.609957 2.155132 3.047641 25 H 2.524541 2.919812 2.285461 3.232081 4.004678 26 O 2.054337 1.418138 2.072261 2.377387 2.474515 27 C 3.304490 1.518384 2.137232 2.536256 2.862090 28 H 4.019239 2.168700 2.465208 2.838465 3.345779 29 H 2.989243 2.139634 2.475544 3.469693 3.792511 30 H 4.045100 2.157608 3.050490 2.764486 2.667268 31 C 2.139774 3.596914 3.817554 4.741408 4.769355 32 H 2.458519 3.649439 3.935149 4.951499 4.967698 33 H 2.494735 4.464335 4.480827 5.628902 5.745027 34 H 3.049545 4.015105 4.445974 4.908261 4.704200 35 O 4.791019 2.452367 2.809732 1.412499 2.074670 36 H 5.239836 2.782179 3.336158 1.952339 2.228687 37 Cl 4.647073 5.912021 5.418149 6.125991 6.612275 38 H 6.222740 4.437725 4.632077 2.998797 3.265280 39 Br 6.713844 5.928260 5.720205 4.934970 5.384615 40 O 7.356967 6.809624 7.076591 5.904104 5.669534 41 C 7.524283 7.285056 7.597550 6.584946 6.255509 42 H 8.496634 8.160832 8.554184 7.402675 6.960081 43 H 6.804723 6.643322 7.034083 6.089425 5.681996 44 H 7.684168 7.767371 7.956168 7.202479 6.989028 11 12 13 14 15 11 C 0.000000 12 C 1.519540 0.000000 13 H 2.148901 1.091937 0.000000 14 C 2.438833 1.518950 2.123704 0.000000 15 H 3.391343 2.185088 2.392652 1.081530 0.000000 16 C 2.595355 2.419127 2.755316 1.505929 2.100506 17 H 3.034800 2.762778 2.661887 2.148259 2.380378 18 C 3.608746 3.755915 4.236930 2.681788 3.228900 19 H 4.318698 4.518207 4.802773 3.517867 3.907911 20 H 4.303025 4.186475 4.738460 2.849327 3.186507 21 C 3.392651 4.059539 4.745675 3.369412 4.218738 22 H 3.390968 3.969273 4.841176 3.288136 4.188405 23 O 1.450800 2.321541 2.755804 2.421719 3.347235 24 H 1.091663 2.169801 3.048154 2.878899 3.912000 25 H 2.542431 3.869709 4.554795 4.012042 5.060282 26 O 3.079739 4.313096 4.290290 5.019254 5.826877 27 C 3.900777 5.083142 5.064505 6.258736 7.082085 28 H 4.159716 5.275468 5.353703 6.556452 7.395650 29 H 4.700343 5.990373 6.005590 7.051937 7.911865 30 H 4.252418 5.209705 4.960011 6.440897 7.141322 31 C 5.177595 6.392633 6.377474 6.735851 7.498904 32 H 5.660039 6.917695 6.851458 7.450121 8.226726 33 H 5.889548 7.128003 7.204513 7.309527 8.089163 34 H 5.317287 6.339930 6.170973 6.612160 7.249174 35 O 2.301466 2.929362 3.111378 4.365493 5.111458 36 H 3.130143 3.617720 3.552868 5.105140 5.751895 37 Cl 5.081804 5.840516 6.491549 5.083793 5.837127 38 H 2.167812 1.084690 1.761584 2.183388 2.675600 39 Br 3.447755 2.882229 3.814443 1.962434 2.470887 40 O 4.773870 4.002089 3.992560 2.732076 2.196593 41 C 5.595353 5.050212 4.922997 3.896307 3.495080 42 H 6.497466 5.816417 5.548614 4.726894 4.138956 43 H 5.289932 4.958346 4.723442 4.046456 3.837299 44 H 6.121797 5.731951 5.760253 4.460978 4.192553 16 17 18 19 20 16 C 0.000000 17 H 1.077816 0.000000 18 C 1.504170 2.206969 0.000000 19 H 2.128445 2.348659 1.087298 0.000000 20 H 2.129719 2.875471 1.084765 1.761699 0.000000 21 C 2.444166 3.266600 1.524142 2.162497 2.165532 22 H 2.843369 3.840311 2.153579 3.039920 2.394305 23 O 1.698262 2.133122 2.432859 2.973020 3.336985 24 H 3.178994 3.858696 3.881288 4.725114 4.454022 25 H 3.422221 4.070580 3.353432 3.905534 4.152206 26 O 4.285002 4.174273 4.854614 4.948463 5.898609 27 C 6.020611 6.016700 6.800012 7.114240 7.747234 28 H 6.537330 6.643952 7.354536 7.794436 8.228533 29 H 6.645964 6.640261 7.250107 7.469935 8.239499 30 H 6.214614 6.033243 7.140403 7.379929 8.099178 31 C 5.608588 5.417771 5.645229 5.344705 6.713962 32 H 6.442015 6.231759 6.607977 6.371681 7.682950 33 H 6.089141 5.978622 5.858599 5.473006 6.880503 34 H 5.413539 5.026480 5.536591 5.095559 6.604792 35 O 4.809020 5.024589 5.906971 6.562816 6.587830 36 H 5.525513 5.597863 6.691752 7.274668 7.406833 37 Cl 4.045792 4.710490 2.748589 2.834135 3.104302 38 H 3.385102 3.803967 4.622823 5.475252 4.907110 39 Br 2.921771 3.871542 3.262938 4.317425 2.947151 40 O 2.369703 2.215848 2.776930 2.887662 2.588972 41 C 3.093382 2.661586 3.139006 2.744259 3.093135 42 H 4.088970 3.535832 4.245280 3.822111 4.139467 43 H 2.970083 2.275381 3.107755 2.496479 3.427950 44 H 3.538002 3.340733 3.077528 2.537012 2.857997 21 22 23 24 25 21 C 0.000000 22 H 1.085315 0.000000 23 O 2.315627 2.728640 0.000000 24 H 3.315734 3.014850 2.066123 0.000000 25 H 2.160428 2.305831 2.064623 2.226155 0.000000 26 O 4.415188 4.982755 2.779773 3.632138 3.030770 27 C 6.204307 6.451120 4.432817 4.165734 4.328271 28 H 6.687454 6.767823 4.963004 4.226579 4.716906 29 H 6.531867 6.849113 5.009185 4.892182 4.597036 30 H 6.755231 7.078589 4.771488 4.735357 5.072567 31 C 5.116698 5.934918 4.383784 5.603468 4.138309 32 H 6.029246 6.766224 5.094849 6.063328 4.773437 33 H 5.223164 6.071206 4.964834 6.203951 4.439152 34 H 5.304340 6.214133 4.422977 5.920258 4.651380 35 O 5.566625 5.460331 3.613292 2.487154 4.111102 36 H 6.414895 6.374949 4.351267 3.431984 4.920842 37 Cl 1.782652 2.316304 3.943544 4.915539 3.224301 38 H 4.813703 4.510898 3.265458 2.426045 4.483874 39 Br 3.493405 2.838113 3.582838 3.216502 4.307128 40 O 4.257417 4.609896 4.040333 5.379649 5.732042 41 C 4.644352 5.234592 4.607051 6.267035 6.223159 42 H 5.752304 6.326427 5.591121 7.226525 7.289630 43 H 4.484910 5.242923 4.193895 6.058566 5.833117 44 H 4.509984 5.118831 5.003554 6.666500 6.336411 26 27 28 29 30 26 O 0.000000 27 C 2.394752 0.000000 28 H 3.348857 1.089075 0.000000 29 H 2.617757 1.089306 1.764588 0.000000 30 H 2.672569 1.091552 1.776652 1.767983 0.000000 31 C 2.377818 4.150055 5.152040 3.729729 4.412288 32 H 2.638428 3.785055 4.778196 3.156071 3.997202 33 H 3.330599 5.067458 6.009766 4.551753 5.430416 34 H 2.629966 4.602709 5.663694 4.340288 4.634456 35 O 3.635567 2.873307 2.626852 3.908636 3.121029 36 H 3.919328 2.724758 2.392673 3.799940 2.711703 37 Cl 5.443861 7.332492 7.871151 7.432315 7.959298 38 H 5.088773 5.441174 5.420255 6.412100 5.595428 39 Br 6.254660 7.286622 7.392660 8.027010 7.691449 40 O 6.375030 8.166446 8.709384 8.826413 8.181159 41 C 6.596349 8.619668 9.293401 9.166007 8.586482 42 H 7.444605 9.429154 10.116234 9.998223 9.298611 43 H 5.807463 7.919058 8.677744 8.400132 7.838894 44 H 7.033752 9.162472 9.848205 9.627485 9.227086 31 32 33 34 35 31 C 0.000000 32 H 1.088990 0.000000 33 H 1.089973 1.770571 0.000000 34 H 1.090863 1.770945 1.768816 0.000000 35 O 5.981197 6.054794 6.859899 6.229861 0.000000 36 H 6.239131 6.173362 7.188604 6.440676 0.957035 37 Cl 5.406804 6.377589 5.143083 5.681339 7.140602 38 H 7.273375 7.721451 8.020941 7.293215 2.851713 39 Br 7.871927 8.604949 8.288996 7.946824 5.207544 40 O 7.442952 8.334281 7.857598 6.997683 6.783229 41 C 7.260918 8.204168 7.579053 6.686316 7.632942 42 H 8.081422 8.994729 8.422985 7.410493 8.416337 43 H 6.324089 7.250510 6.669256 5.673955 7.255893 44 H 7.446921 8.456631 7.609511 6.933049 8.285594 36 37 38 39 40 36 H 0.000000 37 Cl 7.969737 0.000000 38 H 3.519348 6.584289 0.000000 39 Br 6.077760 4.976129 2.928868 0.000000 40 O 7.395931 5.431026 4.757281 3.865285 0.000000 41 C 8.197867 5.489039 5.920517 5.067785 1.366162 42 H 8.912834 6.558866 6.635371 5.932382 2.079285 43 H 7.760591 5.314984 5.937596 5.460615 2.079903 44 H 8.917288 5.019483 6.597213 5.303802 2.082558 41 42 43 44 41 C 0.000000 42 H 1.108233 0.000000 43 H 1.116979 1.760387 0.000000 44 H 1.111927 1.764326 1.764976 0.000000 Stoichiometry C14H24BrClO4 Framework group C1[X(C14H24BrClO4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650336 0.994198 -0.716136 2 6 0 1.615570 1.961311 -0.069005 3 1 0 1.258864 2.217336 0.931229 4 1 0 1.627168 2.879600 -0.654715 5 6 0 3.045001 1.425829 0.004298 6 1 0 3.423097 1.306599 -1.016792 7 6 0 3.119736 -0.999847 -0.146319 8 1 0 2.953108 -0.742684 -1.197678 9 6 0 1.981974 -1.911999 0.335346 10 1 0 2.026631 -1.931222 1.429342 11 6 0 0.585766 -1.462835 -0.090739 12 6 0 -0.531467 -2.177259 0.651142 13 1 0 -0.238342 -2.337477 1.690727 14 6 0 -1.728396 -1.242084 0.646709 15 1 0 -2.451492 -1.470092 1.417976 16 6 0 -1.187324 0.134609 0.929158 17 1 0 -0.877879 0.232693 1.956927 18 6 0 -1.585486 1.402377 0.224345 19 1 0 -1.393281 2.252363 0.874573 20 1 0 -2.646309 1.376466 -0.000819 21 6 0 -0.756463 1.501426 -1.050771 22 1 0 -1.177016 0.861338 -1.819752 23 8 0 0.351304 -0.069835 0.240013 24 1 0 0.478951 -1.573189 -1.171545 25 1 0 1.092805 0.524781 -1.592820 26 8 0 3.089056 0.166785 0.659377 27 6 0 4.480856 -1.660449 -0.018078 28 1 0 4.564448 -2.531250 -0.666770 29 1 0 5.252861 -0.947362 -0.304613 30 1 0 4.661220 -1.965076 1.014471 31 6 0 3.948568 2.381668 0.757114 32 1 0 4.972762 2.011630 0.756844 33 1 0 3.933201 3.367722 0.292891 34 1 0 3.614003 2.482314 1.790515 35 8 0 2.072180 -3.216602 -0.198533 36 1 0 2.722093 -3.718126 0.293405 37 17 0 -0.783119 3.142713 -1.745980 38 1 0 -0.749140 -3.144141 0.210336 39 35 0 -2.728975 -1.381776 -1.035693 40 8 0 -3.046938 0.417579 2.370428 41 6 0 -2.884504 1.575684 3.076690 42 1 0 -3.378384 1.570479 4.068777 43 1 0 -1.815793 1.815343 3.295918 44 1 0 -3.276246 2.478804 2.559685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2970375 0.1920093 0.1526530 Basis read from rwf: (5D, 7F) There are 1341 symmetry adapted cartesian basis functions of A symmetry. There are 1194 symmetry adapted basis functions of A symmetry. 1194 basis functions, 1739 primitive gaussians, 1341 cartesian basis functions 96 alpha electrons 96 beta electrons nuclear repulsion energy 2482.8507873858 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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. Nuclear repulsion after empirical dispersion term = 2482.8058658938 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 44. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1194 RedAO= T EigKep= 1.11D-06 NBF= 1194 NBsUse= 1188 1.00D-06 EigRej= 9.05D-07 NBFU= 1188 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000010 0.000030 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. Inv3: Mode=1 IEnd= 23419308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 2789 1199. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1470 909. Error on total polarization charges = 0.02209 SCF Done: E(RwB97XD) = -3883.24438973 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1188 NBasis= 1194 NAE= 96 NBE= 96 NFC= 0 NFV= 0 NROrb= 1188 NOA= 96 NOB= 96 NVA= 1092 NVB= 1092 **** Warning!!: The largest alpha MO coefficient is 0.99138022D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 45 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.05D-13 1.00D-09 XBig12= 8.94D+01 1.71D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.05D-13 1.00D-09 XBig12= 8.12D+00 2.95D-01. 132 vectors produced by pass 2 Test12= 1.05D-13 1.00D-09 XBig12= 2.74D-01 6.00D-02. 132 vectors produced by pass 3 Test12= 1.05D-13 1.00D-09 XBig12= 5.16D-03 9.28D-03. 132 vectors produced by pass 4 Test12= 1.05D-13 1.00D-09 XBig12= 7.52D-05 9.80D-04. 132 vectors produced by pass 5 Test12= 1.05D-13 1.00D-09 XBig12= 7.75D-07 6.20D-05. 132 vectors produced by pass 6 Test12= 1.05D-13 1.00D-09 XBig12= 6.77D-09 4.59D-06. 68 vectors produced by pass 7 Test12= 1.05D-13 1.00D-09 XBig12= 5.18D-11 4.20D-07. 3 vectors produced by pass 8 Test12= 1.05D-13 1.00D-09 XBig12= 3.38D-13 3.33D-08. 3 vectors produced by pass 9 Test12= 1.05D-13 1.00D-09 XBig12= 2.31D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 998 with 135 vectors. Isotropic polarizability for W= 0.000000 301.99 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 0.000000844 0.000000487 0.000000550 2 6 0.000001237 -0.000000436 0.000001464 3 1 0.000000405 -0.000000358 0.000000602 4 1 0.000000768 -0.000000079 0.000000782 5 6 0.000000840 -0.000001250 0.000001719 6 1 0.000000487 -0.000000409 0.000000745 7 6 -0.000000472 -0.000001241 0.000000459 8 1 -0.000000074 -0.000000243 0.000000168 9 6 -0.000001142 -0.000000815 -0.000000469 10 1 -0.000000650 -0.000000668 -0.000000206 11 6 -0.000000719 0.000000179 -0.000000825 12 6 -0.000001416 0.000000486 -0.000001650 13 1 -0.000000772 -0.000000113 -0.000000658 14 6 -0.000000980 0.000001026 -0.000001538 15 1 -0.000000629 0.000000456 -0.000000828 16 6 -0.000000096 0.000000426 -0.000000740 17 1 -0.000000188 -0.000000013 -0.000000239 18 6 0.000000777 0.000001107 -0.000000189 19 1 0.000000402 0.000000383 0.000000193 20 1 0.000000339 0.000000781 -0.000000293 21 6 0.000001313 0.000001339 0.000000324 22 1 0.000000559 0.000000913 -0.000000111 23 8 -0.000000181 0.000000054 -0.000000159 24 1 -0.000000014 0.000000214 -0.000000237 25 1 0.000000564 0.000000162 0.000000192 26 8 -0.000000155 -0.000001961 0.000001187 27 6 -0.000000881 -0.000002078 0.000000626 28 1 -0.000000498 -0.000000716 0.000000088 29 1 -0.000000154 -0.000000967 0.000000544 30 1 -0.000000609 -0.000001133 0.000000245 31 6 0.000001089 -0.000002231 0.000002621 32 1 0.000000343 -0.000001124 0.000001149 33 1 0.000000761 -0.000000810 0.000001302 34 1 0.000000285 -0.000001058 0.000001024 35 8 -0.000001945 -0.000000743 -0.000001360 36 1 -0.000000786 -0.000000531 -0.000000508 37 17 0.000004214 0.000003106 0.000001927 38 1 -0.000000716 0.000000282 -0.000000929 39 35 -0.000000913 0.000006067 -0.000004981 40 8 -0.000000555 0.000001254 -0.000001136 41 6 -0.000000526 0.000001691 0.000000557 42 1 0.000001040 0.000000165 -0.000002529 43 1 -0.000002245 -0.000000129 -0.000000432 44 1 0.000001049 -0.000001474 0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04846 0.00022 0.00027 0.00080 0.00090 Eigenvalues --- 0.00128 0.00138 0.00211 0.00234 0.00251 Eigenvalues --- 0.00294 0.00383 0.00406 0.00440 0.00542 Eigenvalues --- 0.00586 0.00691 0.01034 0.01235 0.01336 Eigenvalues --- 0.01584 0.01699 0.01778 0.01964 0.02189 Eigenvalues --- 0.02430 0.02514 0.02589 0.02801 0.03333 Eigenvalues --- 0.03677 0.03943 0.04143 0.04168 0.04814 Eigenvalues --- 0.04821 0.04902 0.04928 0.05324 0.05438 Eigenvalues --- 0.05491 0.05634 0.05712 0.05955 0.06131 Eigenvalues --- 0.06250 0.06322 0.06471 0.06661 0.06824 Eigenvalues --- 0.07349 0.07861 0.08405 0.08981 0.09138 Eigenvalues --- 0.09403 0.09661 0.09970 0.10527 0.10837 Eigenvalues --- 0.11282 0.11434 0.12146 0.12815 0.13329 Eigenvalues --- 0.13745 0.14442 0.14569 0.14774 0.15246 Eigenvalues --- 0.15522 0.15890 0.16104 0.16851 0.18187 Eigenvalues --- 0.18955 0.19364 0.20006 0.21211 0.23745 Eigenvalues --- 0.24972 0.26894 0.28579 0.30397 0.31076 Eigenvalues --- 0.32401 0.34974 0.35943 0.38122 0.41458 Eigenvalues --- 0.44562 0.46170 0.49863 0.52716 0.54066 Eigenvalues --- 0.56182 0.59011 0.60514 0.64674 0.66254 Eigenvalues --- 0.67454 0.68808 0.69107 0.71257 0.72976 Eigenvalues --- 0.73625 0.74139 0.75021 0.76473 0.79328 Eigenvalues --- 0.80512 0.81074 0.82878 0.83109 0.84363 Eigenvalues --- 0.85988 0.86660 0.87068 0.87623 0.89038 Eigenvalues --- 0.91303 0.92016 0.94616 0.96051 0.98498 Eigenvalues --- 1.16265 Eigenvectors required to have negative eigenvalues: X16 Z16 X40 Z40 X23 1 0.64276 -0.36915 -0.28894 0.24950 -0.23023 Y15 Y42 Z42 Y20 Z17 1 0.21274 0.16109 0.13242 -0.12604 -0.11772 RFO step: Lambda0=2.084096784D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000000 0.000001 -0.000004 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.22884 0.00000 0.00000 0.00001 0.00001 1.22884 Y1 1.87879 0.00000 0.00000 0.00000 0.00000 1.87879 Z1 -1.35343 0.00000 0.00000 -0.00002 -0.00002 -1.35345 X2 3.05277 0.00000 0.00000 0.00000 0.00000 3.05277 Y2 3.70647 0.00000 0.00000 0.00000 0.00000 3.70647 Z2 -0.13053 0.00000 0.00000 -0.00001 -0.00001 -0.13054 X3 2.37866 0.00000 0.00000 -0.00001 -0.00001 2.37865 Y3 4.19025 0.00000 0.00000 0.00000 0.00000 4.19025 Z3 1.75964 0.00000 0.00000 -0.00001 -0.00002 1.75962 X4 3.07459 0.00000 0.00000 0.00000 0.00001 3.07460 Y4 5.44178 0.00000 0.00000 0.00000 0.00000 5.44178 Z4 -1.23736 0.00000 0.00000 -0.00001 -0.00002 -1.23738 X5 5.75405 0.00000 0.00000 0.00000 0.00000 5.75405 Y5 2.69469 0.00000 0.00000 0.00000 0.00000 2.69469 Z5 0.00799 0.00000 0.00000 0.00001 0.00001 0.00800 X6 6.46856 0.00000 0.00000 0.00001 0.00002 6.46858 Y6 2.46942 0.00000 0.00000 0.00000 0.00000 2.46942 Z6 -1.92159 0.00000 0.00000 0.00002 0.00002 -1.92157 X7 5.89552 0.00000 0.00000 -0.00001 -0.00001 5.89551 Y7 -1.88916 0.00000 0.00000 0.00000 0.00000 -1.88916 Z7 -0.27663 0.00000 0.00000 0.00001 0.00001 -0.27662 X8 5.58062 0.00000 0.00000 -0.00001 -0.00001 5.58061 Y8 -1.40321 0.00000 0.00000 0.00000 0.00000 -1.40321 Z8 -2.26341 0.00000 0.00000 0.00001 0.00001 -2.26340 X9 3.74556 0.00000 0.00000 -0.00001 -0.00001 3.74555 Y9 -3.61299 0.00000 0.00000 0.00000 0.00000 -3.61299 Z9 0.63359 0.00000 0.00000 0.00001 0.00000 0.63359 X10 3.82995 0.00000 0.00000 -0.00001 -0.00002 3.82993 Y10 -3.64931 0.00000 0.00000 0.00000 0.00000 -3.64931 Z10 2.70094 0.00000 0.00000 0.00001 0.00000 2.70094 X11 1.10706 0.00000 0.00000 0.00000 -0.00001 1.10705 Y11 -2.76433 0.00000 0.00000 0.00000 0.00000 -2.76433 Z11 -0.17160 0.00000 0.00000 0.00000 -0.00001 -0.17161 X12 -1.00413 0.00000 0.00000 -0.00001 -0.00001 -1.00415 Y12 -4.11451 0.00000 0.00000 0.00001 0.00001 -4.11450 Z12 1.23035 0.00000 0.00000 0.00000 0.00000 1.23035 X13 -0.45019 0.00000 0.00000 -0.00001 -0.00002 -0.45021 Y13 -4.41725 0.00000 0.00000 0.00002 0.00002 -4.41723 Z13 3.19488 0.00000 0.00000 0.00000 0.00000 3.19488 X14 -3.26609 0.00000 0.00000 -0.00001 -0.00001 -3.26610 Y14 -2.34741 0.00000 0.00000 0.00001 0.00001 -2.34739 Z14 1.22198 0.00000 0.00000 -0.00001 -0.00001 1.22196 X15 -4.63252 0.00000 0.00000 -0.00001 -0.00001 -4.63254 Y15 -2.77835 0.00000 0.00000 0.00002 0.00002 -2.77833 Z15 2.67946 0.00000 0.00000 0.00000 -0.00001 2.67945 X16 -2.24375 0.00000 0.00000 -0.00001 -0.00001 -2.24376 Y16 0.25422 0.00000 0.00000 0.00001 0.00001 0.25424 Z16 1.75573 0.00000 0.00000 -0.00002 -0.00002 1.75570 X17 -1.65900 0.00000 0.00000 0.00000 0.00000 -1.65900 Y17 0.43960 0.00000 0.00000 0.00002 0.00002 0.43963 Z17 3.69793 0.00000 0.00000 -0.00002 -0.00003 3.69790 X18 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 Y18 2.64992 0.00000 0.00000 0.00000 0.00001 2.64992 Z18 0.42382 0.00000 0.00000 -0.00003 -0.00004 0.42378 X19 -2.63317 0.00000 0.00000 -0.00001 -0.00001 -2.63318 Y19 4.25618 0.00000 0.00000 0.00001 0.00001 4.25619 Z19 1.65258 0.00000 0.00000 -0.00004 -0.00005 1.65253 X20 -5.00096 0.00000 0.00000 0.00000 0.00000 -5.00096 Y20 2.60085 0.00000 0.00000 0.00000 0.00000 2.60085 Z20 -0.00167 0.00000 0.00000 -0.00005 -0.00005 -0.00173 X21 -1.42968 0.00000 0.00000 0.00001 0.00001 -1.42967 Y21 2.83717 0.00000 0.00000 0.00000 0.00000 2.83717 Z21 -1.98580 0.00000 0.00000 -0.00003 -0.00003 -1.98583 X22 -2.22435 0.00000 0.00000 0.00001 0.00002 -2.22433 Y22 1.62754 0.00000 0.00000 -0.00001 -0.00001 1.62754 Z22 -3.43896 0.00000 0.00000 -0.00003 -0.00003 -3.43899 X23 0.66385 0.00000 0.00000 0.00000 0.00000 0.66385 Y23 -0.13197 0.00000 0.00000 0.00000 0.00000 -0.13197 Z23 0.45343 0.00000 0.00000 -0.00002 -0.00002 0.45341 X24 0.90522 0.00000 0.00000 0.00000 0.00000 0.90522 Y24 -2.97288 0.00000 0.00000 -0.00001 -0.00001 -2.97289 Z24 -2.21403 0.00000 0.00000 0.00000 0.00000 -2.21403 X25 2.06503 0.00000 0.00000 0.00002 0.00002 2.06505 Y25 0.99177 0.00000 0.00000 -0.00001 -0.00001 0.99176 Z25 -3.01012 0.00000 0.00000 -0.00001 -0.00001 -3.01013 X26 5.83743 0.00000 0.00000 -0.00001 -0.00001 5.83742 Y26 0.31545 0.00000 0.00000 0.00000 0.00000 0.31545 Z26 1.24591 0.00000 0.00000 0.00001 0.00001 1.24592 X27 8.46773 0.00000 0.00000 -0.00001 -0.00001 8.46772 Y27 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Z27 -0.03429 0.00000 0.00000 0.00001 0.00001 -0.03427 X28 8.62579 0.00000 0.00000 0.00000 0.00000 8.62578 Y28 -4.78295 0.00000 0.00000 0.00001 0.00000 -4.78295 Z28 -1.26014 0.00000 0.00000 0.00001 0.00001 -1.26013 X29 9.92654 0.00000 0.00000 -0.00001 -0.00001 9.92653 Y29 -1.78977 0.00000 0.00000 0.00001 0.00000 -1.78976 Z29 -0.57576 0.00000 0.00000 0.00002 0.00002 -0.57574 X30 8.80860 0.00000 0.00000 -0.00001 -0.00001 8.80859 Y30 -3.71303 0.00000 0.00000 0.00000 0.00000 -3.71303 Z30 1.91694 0.00000 0.00000 0.00001 0.00002 1.91696 X31 7.46145 0.00000 0.00000 -0.00001 -0.00001 7.46144 Y31 4.50106 0.00000 0.00000 0.00000 0.00000 4.50106 Z31 1.43061 0.00000 0.00000 0.00003 0.00003 1.43064 X32 9.39694 0.00000 0.00000 -0.00001 -0.00001 9.39692 Y32 3.80189 0.00000 0.00000 0.00000 0.00000 3.80189 Z32 1.43010 0.00000 0.00000 0.00004 0.00004 1.43014 X33 7.43232 0.00000 0.00000 -0.00001 -0.00001 7.43231 Y33 6.36443 0.00000 0.00000 0.00000 0.00000 6.36443 Z33 0.55336 0.00000 0.00000 0.00003 0.00003 0.55339 X34 6.82921 0.00000 0.00000 -0.00003 -0.00003 6.82917 Y34 4.69122 0.00000 0.00000 0.00000 0.00000 4.69121 Z34 3.38346 0.00000 0.00000 0.00002 0.00002 3.38348 X35 3.91615 0.00000 0.00000 0.00000 -0.00001 3.91614 Y35 -6.07832 0.00000 0.00000 0.00000 0.00000 -6.07833 Z35 -0.37530 0.00000 0.00000 0.00001 0.00001 -0.37530 X36 5.14436 0.00000 0.00000 0.00002 0.00001 5.14437 Y36 -7.02600 0.00000 0.00000 0.00001 0.00001 -7.02600 Z36 0.55433 0.00000 0.00000 -0.00001 -0.00001 0.55432 X37 -1.48022 0.00000 0.00000 0.00001 0.00002 -1.48020 Y37 5.93875 0.00000 0.00000 -0.00001 -0.00001 5.93875 Z37 -3.29955 0.00000 0.00000 -0.00004 -0.00004 -3.29960 X38 -1.41538 0.00000 0.00000 -0.00001 -0.00001 -1.41539 Y38 -5.94167 0.00000 0.00000 0.00001 0.00001 -5.94167 Z38 0.39735 0.00000 0.00000 0.00001 0.00000 0.39735 X39 -5.15690 0.00000 0.00000 -0.00001 -0.00001 -5.15691 Y39 -2.61148 0.00001 0.00000 0.00000 0.00000 -2.61148 Z39 -1.95730 0.00000 0.00000 0.00000 -0.00001 -1.95731 X40 -5.75794 0.00000 0.00000 0.00003 0.00003 -5.75791 Y40 0.78877 0.00000 0.00000 0.00000 0.00001 0.78878 Z40 4.47933 0.00000 0.00000 0.00001 0.00000 4.47933 X41 -5.45110 0.00000 0.00000 0.00003 0.00003 -5.45107 Y41 2.97729 0.00000 0.00000 -0.00002 -0.00002 2.97727 Z41 5.81397 0.00000 0.00000 0.00005 0.00004 5.81401 X42 -6.38440 0.00000 0.00000 0.00026 0.00025 -6.38415 Y42 2.96741 0.00000 0.00000 -0.00015 -0.00014 2.96726 Z42 7.68875 0.00000 0.00000 0.00015 0.00014 7.68888 X43 -3.43155 0.00000 0.00000 0.00004 0.00004 -3.43151 Y43 3.43029 0.00000 0.00000 0.00010 0.00011 3.43039 Z43 6.22825 0.00000 0.00000 -0.00017 -0.00017 6.22808 X44 -6.19148 0.00000 0.00000 -0.00019 -0.00019 -6.19166 Y44 4.68390 0.00000 0.00000 -0.00004 -0.00004 4.68386 Z44 4.83698 0.00000 0.00000 0.00020 0.00019 4.83716 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-3.560581D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650272 0.994215 -0.716203 2 6 0 1.615455 1.961378 -0.069073 3 1 0 1.258735 2.217384 0.931162 4 1 0 1.627005 2.879667 -0.654783 5 6 0 3.044914 1.425971 0.004230 6 1 0 3.423017 1.306761 -1.016859 7 6 0 3.119776 -0.999700 -0.146386 8 1 0 2.953136 -0.742546 -1.197745 9 6 0 1.982063 -1.911913 0.335279 10 1 0 2.026721 -1.931133 1.429275 11 6 0 0.585831 -1.462822 -0.090807 12 6 0 -0.531365 -2.177305 0.651075 13 1 0 -0.238231 -2.337508 1.690659 14 6 0 -1.728343 -1.242193 0.646641 15 1 0 -2.451426 -1.470239 1.417908 16 6 0 -1.187343 0.134529 0.929090 17 1 0 -0.877903 0.232628 1.956860 18 6 0 -1.585571 1.402275 0.224277 19 1 0 -1.393412 2.252272 0.874506 20 1 0 -2.646393 1.376309 -0.000886 21 6 0 -0.756554 1.501368 -1.050838 22 1 0 -1.177073 0.861258 -1.819820 23 8 0 0.351296 -0.069834 0.239945 24 1 0 0.479022 -1.573181 -1.171613 25 1 0 1.092766 0.524821 -1.592888 26 8 0 3.089035 0.166929 0.659309 27 6 0 4.480931 -1.660231 -0.018145 28 1 0 4.564570 -2.531028 -0.666838 29 1 0 5.252899 -0.947104 -0.304681 30 1 0 4.661311 -1.964849 1.014404 31 6 0 3.948431 2.381857 0.757046 32 1 0 4.972644 2.011874 0.756776 33 1 0 3.933012 3.367911 0.292824 34 1 0 3.613861 2.482486 1.790448 35 8 0 2.072337 -3.216511 -0.198601 36 1 0 2.722276 -3.718001 0.293337 37 17 0 -0.783296 3.142653 -1.746048 38 1 0 -0.748986 -3.144199 0.210268 39 35 0 -2.728914 -1.381937 -1.035760 40 8 0 -3.046972 0.417401 2.370360 41 6 0 -2.884599 1.575514 3.076622 42 1 0 -3.378479 1.570284 4.068709 43 1 0 -1.815900 1.815230 3.295850 44 1 0 -3.276388 2.478614 2.559617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511874 0.000000 3 H 2.140136 1.092363 0.000000 4 H 2.124315 1.089240 1.757686 0.000000 5 C 2.537667 1.528198 2.162399 2.134947 0.000000 6 H 2.806456 2.143386 3.050923 2.414703 1.095352 7 C 3.224724 3.322190 3.869653 4.187640 2.431496 8 H 2.924278 3.220947 4.020501 3.895364 2.481055 9 C 3.365243 3.911558 4.234309 4.905663 3.518624 10 H 3.880122 4.191161 4.248307 5.258029 3.786505 11 C 2.536198 3.575716 3.878291 4.501036 3.794898 12 C 3.650240 4.717642 4.753546 5.651265 5.117790 13 H 4.205092 5.001323 4.854357 6.016570 5.271324 14 C 3.537891 4.685734 4.579548 5.471910 5.505976 15 H 4.499832 5.525091 5.253645 6.312791 6.371521 16 C 2.612064 3.491330 3.212723 4.238513 4.520530 17 H 3.171845 3.648262 3.091365 4.483532 4.541511 18 C 2.459677 3.262701 3.042066 3.643635 4.635772 19 H 2.879185 3.166739 2.652981 3.443148 4.597705 20 H 3.394948 4.302360 4.101969 4.577073 5.691526 21 C 1.532431 2.608046 2.915887 2.781712 3.945886 22 H 2.138886 3.474708 3.916649 3.646113 4.633706 23 O 1.461440 2.412346 2.555894 3.335795 3.090077 24 H 2.613091 3.873008 4.404316 4.627401 4.118413 25 H 1.088443 2.158452 3.043541 2.590513 2.678384 26 O 2.919589 2.433521 2.761932 3.350122 1.419951 27 C 4.712464 4.618399 5.130266 5.400082 3.404011 28 H 5.267969 5.407062 6.002463 6.156708 4.291565 29 H 5.012209 4.663237 5.243532 5.283356 3.256087 30 H 5.276314 5.085904 5.392173 5.955043 3.889839 31 C 3.869609 2.510389 2.700339 2.762263 1.515517 32 H 4.678483 3.457643 3.723676 3.733479 2.150756 33 H 4.174800 2.735027 2.980427 2.540474 2.154793 34 H 4.157055 2.779027 2.520965 3.175610 2.151859 35 O 4.474415 5.199621 5.609414 6.129422 4.747598 36 H 5.245698 5.797564 6.146346 6.754834 5.162182 37 Cl 2.780555 3.156210 3.491914 2.658867 4.545951 38 H 4.465729 5.633430 5.770373 6.533040 5.943280 39 Br 4.143321 5.566488 5.720598 6.105772 6.504077 40 O 4.850690 5.483879 4.883682 6.087718 6.612629 41 C 5.217159 5.504069 4.709800 5.998231 6.679902 42 H 6.281566 6.497197 5.636195 7.005764 7.602683 43 H 4.780444 4.808145 3.899598 5.347347 5.883349 44 H 5.324763 5.577425 4.825707 5.876774 6.899052 6 7 8 9 10 6 H 0.000000 7 C 2.483836 0.000000 8 H 2.110253 1.095104 0.000000 9 C 3.776835 1.535749 2.158834 0.000000 10 H 4.291523 2.131911 3.028567 1.095076 0.000000 11 C 4.071583 2.576519 2.710764 1.527316 2.146189 12 C 5.527916 3.918358 4.197429 2.547053 2.685144 13 H 5.832331 4.054711 4.590381 2.635885 2.315917 14 C 5.983386 4.918532 5.056446 3.783197 3.897134 15 H 6.938941 5.805749 6.048179 4.585083 4.501817 16 C 5.139676 4.581965 4.736692 3.819119 3.853226 17 H 5.338041 4.682278 5.057604 3.925301 3.660199 18 C 5.160959 5.295958 5.217496 4.870747 5.060858 19 H 5.260155 5.655653 5.670594 5.387488 5.431938 20 H 6.154248 6.238213 6.105468 5.687532 5.901062 21 C 4.184237 4.700991 4.338033 4.590406 5.067509 22 H 4.690847 4.972571 4.474124 4.723882 5.349613 23 O 3.593055 2.945911 3.047797 2.462061 2.772362 24 H 4.121301 2.890251 2.609957 2.155132 3.047641 25 H 2.524541 2.919812 2.285461 3.232081 4.004678 26 O 2.054337 1.418138 2.072261 2.377387 2.474515 27 C 3.304490 1.518384 2.137232 2.536256 2.862090 28 H 4.019239 2.168700 2.465208 2.838465 3.345779 29 H 2.989243 2.139634 2.475544 3.469693 3.792511 30 H 4.045100 2.157608 3.050490 2.764486 2.667268 31 C 2.139774 3.596914 3.817554 4.741408 4.769355 32 H 2.458519 3.649439 3.935149 4.951499 4.967698 33 H 2.494735 4.464335 4.480827 5.628902 5.745027 34 H 3.049545 4.015105 4.445974 4.908261 4.704200 35 O 4.791019 2.452367 2.809732 1.412499 2.074670 36 H 5.239836 2.782179 3.336158 1.952339 2.228687 37 Cl 4.647073 5.912021 5.418149 6.125991 6.612275 38 H 6.222740 4.437725 4.632077 2.998797 3.265280 39 Br 6.713844 5.928260 5.720205 4.934970 5.384615 40 O 7.356967 6.809624 7.076591 5.904104 5.669534 41 C 7.524283 7.285056 7.597550 6.584946 6.255509 42 H 8.496634 8.160832 8.554184 7.402675 6.960081 43 H 6.804723 6.643322 7.034083 6.089425 5.681996 44 H 7.684168 7.767371 7.956168 7.202479 6.989028 11 12 13 14 15 11 C 0.000000 12 C 1.519540 0.000000 13 H 2.148901 1.091937 0.000000 14 C 2.438833 1.518950 2.123704 0.000000 15 H 3.391343 2.185088 2.392652 1.081530 0.000000 16 C 2.595355 2.419127 2.755316 1.505929 2.100506 17 H 3.034800 2.762778 2.661887 2.148259 2.380378 18 C 3.608746 3.755915 4.236930 2.681788 3.228900 19 H 4.318698 4.518207 4.802773 3.517867 3.907911 20 H 4.303025 4.186475 4.738460 2.849327 3.186507 21 C 3.392651 4.059539 4.745675 3.369412 4.218738 22 H 3.390968 3.969273 4.841176 3.288136 4.188405 23 O 1.450800 2.321541 2.755804 2.421719 3.347235 24 H 1.091663 2.169801 3.048154 2.878899 3.912000 25 H 2.542431 3.869709 4.554795 4.012042 5.060282 26 O 3.079739 4.313096 4.290290 5.019254 5.826877 27 C 3.900777 5.083142 5.064505 6.258736 7.082085 28 H 4.159716 5.275468 5.353703 6.556452 7.395650 29 H 4.700343 5.990373 6.005590 7.051937 7.911865 30 H 4.252418 5.209705 4.960011 6.440897 7.141322 31 C 5.177595 6.392633 6.377474 6.735851 7.498904 32 H 5.660039 6.917695 6.851458 7.450121 8.226726 33 H 5.889548 7.128003 7.204513 7.309527 8.089163 34 H 5.317287 6.339930 6.170973 6.612160 7.249174 35 O 2.301466 2.929362 3.111378 4.365493 5.111458 36 H 3.130143 3.617720 3.552868 5.105140 5.751895 37 Cl 5.081804 5.840516 6.491549 5.083793 5.837127 38 H 2.167812 1.084690 1.761584 2.183388 2.675600 39 Br 3.447755 2.882229 3.814443 1.962434 2.470887 40 O 4.773870 4.002089 3.992560 2.732076 2.196593 41 C 5.595353 5.050212 4.922997 3.896307 3.495080 42 H 6.497466 5.816417 5.548614 4.726894 4.138956 43 H 5.289932 4.958346 4.723442 4.046456 3.837299 44 H 6.121797 5.731951 5.760253 4.460978 4.192553 16 17 18 19 20 16 C 0.000000 17 H 1.077816 0.000000 18 C 1.504170 2.206969 0.000000 19 H 2.128445 2.348659 1.087298 0.000000 20 H 2.129719 2.875471 1.084765 1.761699 0.000000 21 C 2.444166 3.266600 1.524142 2.162497 2.165532 22 H 2.843369 3.840311 2.153579 3.039920 2.394305 23 O 1.698262 2.133122 2.432859 2.973020 3.336985 24 H 3.178994 3.858696 3.881288 4.725114 4.454022 25 H 3.422221 4.070580 3.353432 3.905534 4.152206 26 O 4.285002 4.174273 4.854614 4.948463 5.898609 27 C 6.020611 6.016700 6.800012 7.114240 7.747234 28 H 6.537330 6.643952 7.354536 7.794436 8.228533 29 H 6.645964 6.640261 7.250107 7.469935 8.239499 30 H 6.214614 6.033243 7.140403 7.379929 8.099178 31 C 5.608588 5.417771 5.645229 5.344705 6.713962 32 H 6.442015 6.231759 6.607977 6.371681 7.682950 33 H 6.089141 5.978622 5.858599 5.473006 6.880503 34 H 5.413539 5.026480 5.536591 5.095559 6.604792 35 O 4.809020 5.024589 5.906971 6.562816 6.587830 36 H 5.525513 5.597863 6.691752 7.274668 7.406833 37 Cl 4.045792 4.710490 2.748589 2.834135 3.104302 38 H 3.385102 3.803967 4.622823 5.475252 4.907110 39 Br 2.921771 3.871542 3.262938 4.317425 2.947151 40 O 2.369703 2.215848 2.776930 2.887662 2.588972 41 C 3.093382 2.661586 3.139006 2.744259 3.093135 42 H 4.088970 3.535832 4.245280 3.822111 4.139467 43 H 2.970083 2.275381 3.107755 2.496479 3.427950 44 H 3.538002 3.340733 3.077528 2.537012 2.857997 21 22 23 24 25 21 C 0.000000 22 H 1.085315 0.000000 23 O 2.315627 2.728640 0.000000 24 H 3.315734 3.014850 2.066123 0.000000 25 H 2.160428 2.305831 2.064623 2.226155 0.000000 26 O 4.415188 4.982755 2.779773 3.632138 3.030770 27 C 6.204307 6.451120 4.432817 4.165734 4.328271 28 H 6.687454 6.767823 4.963004 4.226579 4.716906 29 H 6.531867 6.849113 5.009185 4.892182 4.597036 30 H 6.755231 7.078589 4.771488 4.735357 5.072567 31 C 5.116698 5.934918 4.383784 5.603468 4.138309 32 H 6.029246 6.766224 5.094849 6.063328 4.773437 33 H 5.223164 6.071206 4.964834 6.203951 4.439152 34 H 5.304340 6.214133 4.422977 5.920258 4.651380 35 O 5.566625 5.460331 3.613292 2.487154 4.111102 36 H 6.414895 6.374949 4.351267 3.431984 4.920842 37 Cl 1.782652 2.316304 3.943544 4.915539 3.224301 38 H 4.813703 4.510898 3.265458 2.426045 4.483874 39 Br 3.493405 2.838113 3.582838 3.216502 4.307128 40 O 4.257417 4.609896 4.040333 5.379649 5.732042 41 C 4.644352 5.234592 4.607051 6.267035 6.223159 42 H 5.752304 6.326427 5.591121 7.226525 7.289630 43 H 4.484910 5.242923 4.193895 6.058566 5.833117 44 H 4.509984 5.118831 5.003554 6.666500 6.336411 26 27 28 29 30 26 O 0.000000 27 C 2.394752 0.000000 28 H 3.348857 1.089075 0.000000 29 H 2.617757 1.089306 1.764588 0.000000 30 H 2.672569 1.091552 1.776652 1.767983 0.000000 31 C 2.377818 4.150055 5.152040 3.729729 4.412288 32 H 2.638428 3.785055 4.778196 3.156071 3.997202 33 H 3.330599 5.067458 6.009766 4.551753 5.430416 34 H 2.629966 4.602709 5.663694 4.340288 4.634456 35 O 3.635567 2.873307 2.626852 3.908636 3.121029 36 H 3.919328 2.724758 2.392673 3.799940 2.711703 37 Cl 5.443861 7.332492 7.871151 7.432315 7.959298 38 H 5.088773 5.441174 5.420255 6.412100 5.595428 39 Br 6.254660 7.286622 7.392660 8.027010 7.691449 40 O 6.375030 8.166446 8.709384 8.826413 8.181159 41 C 6.596349 8.619668 9.293401 9.166007 8.586482 42 H 7.444605 9.429154 10.116234 9.998223 9.298611 43 H 5.807463 7.919058 8.677744 8.400132 7.838894 44 H 7.033752 9.162472 9.848205 9.627485 9.227086 31 32 33 34 35 31 C 0.000000 32 H 1.088990 0.000000 33 H 1.089973 1.770571 0.000000 34 H 1.090863 1.770945 1.768816 0.000000 35 O 5.981197 6.054794 6.859899 6.229861 0.000000 36 H 6.239131 6.173362 7.188604 6.440676 0.957035 37 Cl 5.406804 6.377589 5.143083 5.681339 7.140602 38 H 7.273375 7.721451 8.020941 7.293215 2.851713 39 Br 7.871927 8.604949 8.288996 7.946824 5.207544 40 O 7.442952 8.334281 7.857598 6.997683 6.783229 41 C 7.260918 8.204168 7.579053 6.686316 7.632942 42 H 8.081422 8.994729 8.422985 7.410493 8.416337 43 H 6.324089 7.250510 6.669256 5.673955 7.255893 44 H 7.446921 8.456631 7.609511 6.933049 8.285594 36 37 38 39 40 36 H 0.000000 37 Cl 7.969737 0.000000 38 H 3.519348 6.584289 0.000000 39 Br 6.077760 4.976129 2.928868 0.000000 40 O 7.395931 5.431026 4.757281 3.865285 0.000000 41 C 8.197867 5.489039 5.920517 5.067785 1.366162 42 H 8.912834 6.558866 6.635371 5.932382 2.079285 43 H 7.760591 5.314984 5.937596 5.460615 2.079903 44 H 8.917288 5.019483 6.597213 5.303802 2.082558 41 42 43 44 41 C 0.000000 42 H 1.108233 0.000000 43 H 1.116979 1.760387 0.000000 44 H 1.111927 1.764326 1.764976 0.000000 Stoichiometry C14H24BrClO4 Framework group C1[X(C14H24BrClO4)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650336 0.994198 -0.716136 2 6 0 1.615570 1.961311 -0.069005 3 1 0 1.258864 2.217336 0.931229 4 1 0 1.627168 2.879600 -0.654715 5 6 0 3.045001 1.425829 0.004298 6 1 0 3.423097 1.306599 -1.016792 7 6 0 3.119736 -0.999847 -0.146319 8 1 0 2.953108 -0.742684 -1.197678 9 6 0 1.981974 -1.911999 0.335346 10 1 0 2.026631 -1.931222 1.429342 11 6 0 0.585766 -1.462835 -0.090739 12 6 0 -0.531467 -2.177259 0.651142 13 1 0 -0.238342 -2.337477 1.690727 14 6 0 -1.728396 -1.242084 0.646709 15 1 0 -2.451492 -1.470092 1.417976 16 6 0 -1.187324 0.134609 0.929158 17 1 0 -0.877879 0.232693 1.956927 18 6 0 -1.585486 1.402377 0.224345 19 1 0 -1.393281 2.252363 0.874573 20 1 0 -2.646309 1.376466 -0.000819 21 6 0 -0.756463 1.501426 -1.050771 22 1 0 -1.177016 0.861338 -1.819752 23 8 0 0.351304 -0.069835 0.240013 24 1 0 0.478951 -1.573189 -1.171545 25 1 0 1.092805 0.524781 -1.592820 26 8 0 3.089056 0.166785 0.659377 27 6 0 4.480856 -1.660449 -0.018078 28 1 0 4.564448 -2.531250 -0.666770 29 1 0 5.252861 -0.947362 -0.304613 30 1 0 4.661220 -1.965076 1.014471 31 6 0 3.948568 2.381668 0.757114 32 1 0 4.972762 2.011630 0.756844 33 1 0 3.933201 3.367722 0.292891 34 1 0 3.614003 2.482314 1.790515 35 8 0 2.072180 -3.216602 -0.198533 36 1 0 2.722093 -3.718126 0.293405 37 17 0 -0.783119 3.142713 -1.745980 38 1 0 -0.749140 -3.144141 0.210336 39 35 0 -2.728975 -1.381776 -1.035693 40 8 0 -3.046938 0.417579 2.370428 41 6 0 -2.884504 1.575684 3.076690 42 1 0 -3.378384 1.570479 4.068777 43 1 0 -1.815793 1.815343 3.295918 44 1 0 -3.276246 2.478804 2.559685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2970375 0.1920093 0.1526530 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -483.13607-101.70492 -62.68305 -56.47435 -56.47090 Alpha occ. eigenvalues -- -56.47087 -19.36148 -19.27337 -19.26232 -19.13468 Alpha occ. eigenvalues -- -10.39538 -10.38734 -10.38107 -10.37181 -10.36445 Alpha occ. eigenvalues -- -10.35792 -10.34881 -10.34878 -10.31542 -10.31261 Alpha occ. eigenvalues -- -10.29857 -10.28147 -10.27741 -10.27540 -9.59045 Alpha occ. eigenvalues -- -8.82295 -7.33688 -7.32830 -7.32813 -6.64414 Alpha occ. eigenvalues -- -6.63321 -6.63311 -2.74800 -2.74488 -2.74480 Alpha occ. eigenvalues -- -2.73596 -2.73596 -1.23461 -1.15901 -1.14833 Alpha occ. eigenvalues -- -1.00117 -0.99764 -0.97223 -0.93701 -0.91334 Alpha occ. eigenvalues -- -0.88616 -0.87657 -0.84295 -0.83696 -0.80235 Alpha occ. eigenvalues -- -0.77203 -0.73327 -0.71406 -0.71127 -0.69997 Alpha occ. eigenvalues -- -0.69910 -0.68791 -0.65754 -0.62978 -0.61282 Alpha occ. eigenvalues -- -0.60906 -0.60318 -0.58840 -0.56753 -0.55371 Alpha occ. eigenvalues -- -0.54812 -0.53876 -0.52507 -0.51760 -0.51613 Alpha occ. eigenvalues -- -0.51157 -0.50648 -0.49315 -0.48390 -0.48021 Alpha occ. eigenvalues -- -0.47790 -0.47360 -0.47111 -0.46707 -0.46378 Alpha occ. eigenvalues -- -0.45934 -0.45260 -0.44420 -0.44094 -0.43388 Alpha occ. eigenvalues -- -0.42897 -0.41873 -0.41091 -0.39928 -0.39559 Alpha occ. eigenvalues -- -0.38758 -0.37697 -0.37354 -0.34468 -0.26946 Alpha occ. eigenvalues -- -0.26889 Alpha virt. eigenvalues -- 0.03868 0.04868 0.05664 0.05789 0.05893 Alpha virt. eigenvalues -- 0.06721 0.07365 0.07618 0.07672 0.08164 Alpha virt. eigenvalues -- 0.08462 0.09552 0.09818 0.10163 0.10504 Alpha virt. eigenvalues -- 0.10625 0.10907 0.11259 0.11702 0.12081 Alpha virt. eigenvalues -- 0.12311 0.13178 0.13274 0.13545 0.13904 Alpha virt. eigenvalues -- 0.14328 0.14700 0.14999 0.15389 0.15861 Alpha virt. eigenvalues -- 0.16003 0.16327 0.16685 0.17110 0.17407 Alpha virt. eigenvalues -- 0.17748 0.18035 0.18486 0.18653 0.18985 Alpha virt. eigenvalues -- 0.19391 0.20214 0.20369 0.20401 0.21228 Alpha virt. eigenvalues -- 0.21420 0.21649 0.21879 0.22242 0.22627 Alpha virt. eigenvalues -- 0.22676 0.23293 0.23601 0.23848 0.24095 Alpha virt. eigenvalues -- 0.24317 0.24735 0.24825 0.25273 0.25629 Alpha virt. eigenvalues -- 0.25771 0.25969 0.26146 0.26451 0.26475 Alpha virt. eigenvalues -- 0.26982 0.27368 0.27565 0.27836 0.28188 Alpha virt. eigenvalues -- 0.28327 0.28535 0.28731 0.28782 0.28972 Alpha virt. eigenvalues -- 0.29435 0.29490 0.29925 0.30037 0.30132 Alpha virt. eigenvalues -- 0.30470 0.30676 0.30830 0.31059 0.31291 Alpha virt. eigenvalues -- 0.31810 0.32167 0.32201 0.32401 0.32610 Alpha virt. eigenvalues -- 0.33062 0.33208 0.33404 0.33625 0.34158 Alpha virt. eigenvalues -- 0.34194 0.34481 0.34829 0.35164 0.35291 Alpha virt. eigenvalues -- 0.35484 0.35825 0.36021 0.36408 0.36663 Alpha virt. eigenvalues -- 0.36942 0.37048 0.37418 0.37595 0.37674 Alpha virt. eigenvalues -- 0.38107 0.38389 0.38582 0.38830 0.39003 Alpha virt. eigenvalues -- 0.39307 0.39428 0.39618 0.39905 0.40374 Alpha virt. eigenvalues -- 0.40704 0.41042 0.41125 0.41322 0.41571 Alpha virt. eigenvalues -- 0.41977 0.42174 0.42450 0.42583 0.42858 Alpha virt. eigenvalues -- 0.43319 0.43489 0.43855 0.44220 0.44351 Alpha virt. eigenvalues -- 0.44481 0.44612 0.45196 0.45478 0.45698 Alpha virt. eigenvalues -- 0.46026 0.46243 0.46594 0.46778 0.47258 Alpha virt. eigenvalues -- 0.47419 0.47869 0.48052 0.48496 0.48682 Alpha virt. eigenvalues -- 0.48821 0.49051 0.49158 0.49456 0.49818 Alpha virt. eigenvalues -- 0.50050 0.50147 0.50767 0.50919 0.51030 Alpha virt. eigenvalues -- 0.51184 0.51570 0.51883 0.51915 0.52331 Alpha virt. eigenvalues -- 0.52526 0.53084 0.53183 0.53430 0.53579 Alpha virt. eigenvalues -- 0.54042 0.54307 0.54650 0.54885 0.55300 Alpha virt. eigenvalues -- 0.55593 0.55907 0.56025 0.56219 0.56877 Alpha virt. eigenvalues -- 0.57060 0.57169 0.57674 0.57881 0.58232 Alpha virt. eigenvalues -- 0.58427 0.58588 0.58866 0.59080 0.59589 Alpha virt. eigenvalues -- 0.60044 0.60209 0.60531 0.60871 0.60975 Alpha virt. eigenvalues -- 0.61490 0.61917 0.62196 0.62429 0.62842 Alpha virt. eigenvalues -- 0.63072 0.63548 0.63763 0.63991 0.64383 Alpha virt. eigenvalues -- 0.64718 0.64944 0.65214 0.65596 0.66073 Alpha virt. eigenvalues -- 0.66364 0.66539 0.66698 0.67039 0.67441 Alpha virt. eigenvalues -- 0.67919 0.68123 0.68283 0.68750 0.68802 Alpha virt. eigenvalues -- 0.69163 0.69249 0.69693 0.69925 0.70254 Alpha virt. eigenvalues -- 0.70648 0.70996 0.71392 0.71624 0.71782 Alpha virt. eigenvalues -- 0.72058 0.72125 0.72353 0.72701 0.73141 Alpha virt. eigenvalues -- 0.73280 0.73723 0.73824 0.74075 0.74375 Alpha virt. eigenvalues -- 0.74679 0.75246 0.75537 0.75745 0.75977 Alpha virt. eigenvalues -- 0.76313 0.76576 0.76883 0.77278 0.77537 Alpha virt. eigenvalues -- 0.77819 0.77925 0.78513 0.78643 0.79331 Alpha virt. eigenvalues -- 0.79458 0.79563 0.79907 0.80094 0.80811 Alpha virt. eigenvalues -- 0.80976 0.81248 0.81261 0.81714 0.82181 Alpha virt. eigenvalues -- 0.82294 0.82658 0.82803 0.83421 0.83531 Alpha virt. eigenvalues -- 0.84047 0.84617 0.84934 0.85310 0.85339 Alpha virt. eigenvalues -- 0.85714 0.85895 0.86471 0.86778 0.87171 Alpha virt. eigenvalues -- 0.87301 0.87701 0.88297 0.88393 0.88873 Alpha virt. eigenvalues -- 0.89022 0.89377 0.89818 0.90334 0.90539 Alpha virt. eigenvalues -- 0.90694 0.91122 0.91141 0.91710 0.91919 Alpha virt. eigenvalues -- 0.92468 0.92987 0.93059 0.93341 0.93581 Alpha virt. eigenvalues -- 0.93721 0.94019 0.94530 0.95240 0.95618 Alpha virt. eigenvalues -- 0.95802 0.96102 0.96607 0.96881 0.97434 Alpha virt. eigenvalues -- 0.97920 0.98553 0.98602 0.98966 0.99317 Alpha virt. eigenvalues -- 1.00175 1.00442 1.00859 1.01014 1.01726 Alpha virt. eigenvalues -- 1.02112 1.02511 1.02985 1.03039 1.04124 Alpha virt. eigenvalues -- 1.04379 1.05279 1.05712 1.06650 1.06810 Alpha virt. eigenvalues -- 1.07397 1.07612 1.08109 1.08782 1.09276 Alpha virt. eigenvalues -- 1.09969 1.10426 1.11098 1.11636 1.12260 Alpha virt. eigenvalues -- 1.12622 1.12777 1.13521 1.14374 1.14850 Alpha virt. eigenvalues -- 1.15125 1.15268 1.15688 1.16274 1.17350 Alpha virt. eigenvalues -- 1.17712 1.17997 1.18990 1.19870 1.20533 Alpha virt. eigenvalues -- 1.20766 1.21287 1.22631 1.22775 1.23222 Alpha virt. eigenvalues -- 1.23807 1.24136 1.24443 1.24883 1.25297 Alpha virt. eigenvalues -- 1.26385 1.27333 1.27759 1.28592 1.28851 Alpha virt. eigenvalues -- 1.29769 1.29969 1.30521 1.31044 1.31453 Alpha virt. eigenvalues -- 1.32027 1.32612 1.32900 1.33141 1.33677 Alpha virt. eigenvalues -- 1.34341 1.34599 1.35452 1.35965 1.36605 Alpha virt. eigenvalues -- 1.36859 1.37723 1.37984 1.38391 1.38646 Alpha virt. eigenvalues -- 1.39222 1.39404 1.40291 1.40862 1.41393 Alpha virt. eigenvalues -- 1.41756 1.42336 1.42744 1.42950 1.44118 Alpha virt. eigenvalues -- 1.44625 1.44787 1.45262 1.45845 1.46180 Alpha virt. eigenvalues -- 1.46439 1.46998 1.47487 1.47897 1.48911 Alpha virt. eigenvalues -- 1.48970 1.49783 1.49933 1.50071 1.50662 Alpha virt. eigenvalues -- 1.51327 1.51706 1.52411 1.52797 1.52880 Alpha virt. eigenvalues -- 1.53413 1.53951 1.54358 1.54928 1.55419 Alpha virt. eigenvalues -- 1.55673 1.55952 1.56681 1.56976 1.57470 Alpha virt. eigenvalues -- 1.57730 1.58797 1.59242 1.59361 1.59971 Alpha virt. eigenvalues -- 1.60349 1.61337 1.61696 1.62033 1.62149 Alpha virt. eigenvalues -- 1.62198 1.63039 1.63745 1.64097 1.64596 Alpha virt. eigenvalues -- 1.64974 1.65516 1.65985 1.66356 1.67005 Alpha virt. eigenvalues -- 1.67173 1.67877 1.69040 1.69456 1.69669 Alpha virt. eigenvalues -- 1.70208 1.70606 1.71016 1.71652 1.71988 Alpha virt. eigenvalues -- 1.72097 1.72619 1.73008 1.73485 1.74266 Alpha virt. eigenvalues -- 1.75039 1.75728 1.75744 1.76123 1.76475 Alpha virt. eigenvalues -- 1.76984 1.77898 1.78371 1.78748 1.79486 Alpha virt. eigenvalues -- 1.80017 1.80622 1.81604 1.81715 1.82188 Alpha virt. eigenvalues -- 1.82450 1.82557 1.82985 1.83794 1.83953 Alpha virt. eigenvalues -- 1.85118 1.86042 1.86765 1.87329 1.88103 Alpha virt. eigenvalues -- 1.88303 1.88884 1.89393 1.89719 1.90696 Alpha virt. eigenvalues -- 1.90968 1.92064 1.92463 1.93088 1.94109 Alpha virt. eigenvalues -- 1.94849 1.95122 1.96521 1.97211 1.97363 Alpha virt. eigenvalues -- 1.98496 1.99556 1.99727 2.00836 2.01345 Alpha virt. eigenvalues -- 2.01613 2.02998 2.03165 2.04076 2.04497 Alpha virt. eigenvalues -- 2.04548 2.06308 2.06757 2.07244 2.07711 Alpha virt. eigenvalues -- 2.08942 2.09819 2.11038 2.11714 2.12117 Alpha virt. eigenvalues -- 2.12886 2.13118 2.14080 2.14615 2.15117 Alpha virt. eigenvalues -- 2.15348 2.16624 2.16676 2.18731 2.19647 Alpha virt. eigenvalues -- 2.20013 2.20325 2.21164 2.22266 2.23229 Alpha virt. eigenvalues -- 2.23555 2.24280 2.24978 2.26283 2.26660 Alpha virt. eigenvalues -- 2.28412 2.28789 2.28999 2.30196 2.30984 Alpha virt. eigenvalues -- 2.31794 2.32751 2.32895 2.33809 2.34194 Alpha virt. eigenvalues -- 2.35109 2.35862 2.37083 2.37863 2.38811 Alpha virt. eigenvalues -- 2.39047 2.40256 2.41801 2.42645 2.43897 Alpha virt. eigenvalues -- 2.44329 2.45623 2.46368 2.46520 2.47075 Alpha virt. eigenvalues -- 2.47912 2.48676 2.49436 2.50482 2.51246 Alpha virt. eigenvalues -- 2.52689 2.54008 2.55484 2.55944 2.57006 Alpha virt. eigenvalues -- 2.58072 2.60149 2.61004 2.61805 2.62476 Alpha virt. eigenvalues -- 2.63235 2.64401 2.65875 2.67664 2.68504 Alpha virt. eigenvalues -- 2.69426 2.70086 2.71475 2.73524 2.74648 Alpha virt. eigenvalues -- 2.76629 2.76997 2.77243 2.77690 2.77960 Alpha virt. eigenvalues -- 2.79671 2.81938 2.82315 2.84035 2.85223 Alpha virt. eigenvalues -- 2.86098 2.87191 2.87447 2.88309 2.89586 Alpha virt. eigenvalues -- 2.90025 2.91611 2.91836 2.93030 2.93712 Alpha virt. eigenvalues -- 2.94455 2.94955 2.96028 2.96370 2.97188 Alpha virt. eigenvalues -- 2.97541 2.98169 2.98905 2.99148 3.00456 Alpha virt. eigenvalues -- 3.01066 3.01449 3.01784 3.02518 3.02855 Alpha virt. eigenvalues -- 3.03794 3.04309 3.05001 3.05510 3.06319 Alpha virt. eigenvalues -- 3.07399 3.08530 3.08927 3.09849 3.10944 Alpha virt. eigenvalues -- 3.11030 3.11702 3.12267 3.13297 3.13870 Alpha virt. eigenvalues -- 3.14971 3.15549 3.16024 3.16716 3.16840 Alpha virt. eigenvalues -- 3.17610 3.18709 3.19263 3.19624 3.20277 Alpha virt. eigenvalues -- 3.20350 3.21812 3.22786 3.23668 3.23933 Alpha virt. eigenvalues -- 3.24068 3.24711 3.25461 3.25784 3.26635 Alpha virt. eigenvalues -- 3.27822 3.28557 3.28847 3.29377 3.30342 Alpha virt. eigenvalues -- 3.30930 3.31302 3.32322 3.33205 3.33643 Alpha virt. eigenvalues -- 3.34719 3.35608 3.35952 3.36267 3.36542 Alpha virt. eigenvalues -- 3.37480 3.38677 3.38800 3.40111 3.40374 Alpha virt. eigenvalues -- 3.41014 3.41484 3.42084 3.43365 3.43745 Alpha virt. eigenvalues -- 3.43838 3.44683 3.45255 3.45488 3.45726 Alpha virt. eigenvalues -- 3.46856 3.47321 3.47916 3.48189 3.48844 Alpha virt. eigenvalues -- 3.49574 3.50136 3.51414 3.51769 3.52538 Alpha virt. eigenvalues -- 3.53250 3.53961 3.54744 3.54966 3.55245 Alpha virt. eigenvalues -- 3.55838 3.56145 3.56623 3.57860 3.58092 Alpha virt. eigenvalues -- 3.58568 3.59268 3.59750 3.59984 3.61053 Alpha virt. eigenvalues -- 3.61850 3.62214 3.62456 3.63129 3.63447 Alpha virt. eigenvalues -- 3.64168 3.64905 3.65395 3.65883 3.66271 Alpha virt. eigenvalues -- 3.66518 3.67704 3.68204 3.68766 3.69755 Alpha virt. eigenvalues -- 3.70179 3.70490 3.71280 3.71859 3.72114 Alpha virt. eigenvalues -- 3.72636 3.73930 3.74299 3.74433 3.74960 Alpha virt. eigenvalues -- 3.75756 3.76209 3.76604 3.77562 3.78176 Alpha virt. eigenvalues -- 3.78659 3.78826 3.80196 3.80824 3.81569 Alpha virt. eigenvalues -- 3.82714 3.83649 3.84332 3.84874 3.85767 Alpha virt. eigenvalues -- 3.86294 3.86819 3.87074 3.87833 3.88497 Alpha virt. eigenvalues -- 3.89337 3.89578 3.90754 3.91086 3.91628 Alpha virt. eigenvalues -- 3.92275 3.92920 3.94021 3.94825 3.95426 Alpha virt. eigenvalues -- 3.95754 3.97509 3.97645 3.98055 3.98860 Alpha virt. eigenvalues -- 4.00374 4.00850 4.01588 4.02198 4.03566 Alpha virt. eigenvalues -- 4.04182 4.04945 4.05315 4.05783 4.06630 Alpha virt. eigenvalues -- 4.07707 4.08430 4.08679 4.09857 4.10002 Alpha virt. eigenvalues -- 4.10207 4.11351 4.12820 4.14064 4.14247 Alpha virt. eigenvalues -- 4.15013 4.15489 4.15566 4.16130 4.17174 Alpha virt. eigenvalues -- 4.17865 4.18158 4.18960 4.19680 4.20798 Alpha virt. eigenvalues -- 4.21629 4.22464 4.22946 4.23929 4.24655 Alpha virt. eigenvalues -- 4.25081 4.25692 4.26174 4.27044 4.27547 Alpha virt. eigenvalues -- 4.28302 4.28701 4.29460 4.29986 4.30504 Alpha virt. eigenvalues -- 4.30941 4.31572 4.31847 4.32573 4.33636 Alpha virt. eigenvalues -- 4.33994 4.34646 4.35443 4.36242 4.36544 Alpha virt. eigenvalues -- 4.37713 4.38042 4.38634 4.39198 4.39456 Alpha virt. eigenvalues -- 4.40263 4.40608 4.41196 4.41421 4.42704 Alpha virt. eigenvalues -- 4.42899 4.43324 4.43957 4.44564 4.45290 Alpha virt. eigenvalues -- 4.45873 4.46981 4.47339 4.47778 4.49483 Alpha virt. eigenvalues -- 4.49677 4.50247 4.51266 4.51905 4.52422 Alpha virt. eigenvalues -- 4.53421 4.54263 4.55319 4.55634 4.55784 Alpha virt. eigenvalues -- 4.56578 4.57944 4.59086 4.59532 4.60056 Alpha virt. eigenvalues -- 4.60872 4.62144 4.62548 4.63843 4.64588 Alpha virt. eigenvalues -- 4.64752 4.65448 4.66387 4.67405 4.68353 Alpha virt. eigenvalues -- 4.68863 4.69107 4.69998 4.70517 4.71133 Alpha virt. eigenvalues -- 4.71645 4.72613 4.73234 4.74229 4.74843 Alpha virt. eigenvalues -- 4.75906 4.76159 4.77136 4.78095 4.79076 Alpha virt. eigenvalues -- 4.80457 4.80867 4.81287 4.82872 4.83094 Alpha virt. eigenvalues -- 4.83946 4.84709 4.85999 4.86608 4.87222 Alpha virt. eigenvalues -- 4.89485 4.90170 4.90410 4.90643 4.91298 Alpha virt. eigenvalues -- 4.92485 4.92570 4.93847 4.95019 4.96024 Alpha virt. eigenvalues -- 4.97034 4.97894 4.98916 4.99916 5.00922 Alpha virt. eigenvalues -- 5.01424 5.01866 5.03441 5.03636 5.04422 Alpha virt. eigenvalues -- 5.06011 5.06112 5.06552 5.07314 5.08638 Alpha virt. eigenvalues -- 5.09212 5.10258 5.10497 5.12033 5.13420 Alpha virt. eigenvalues -- 5.14274 5.15207 5.15738 5.17689 5.17774 Alpha virt. eigenvalues -- 5.18691 5.19276 5.20336 5.20795 5.22165 Alpha virt. eigenvalues -- 5.22747 5.23395 5.24722 5.25498 5.26568 Alpha virt. eigenvalues -- 5.26906 5.28253 5.28528 5.29903 5.31414 Alpha virt. eigenvalues -- 5.31846 5.32045 5.33867 5.34140 5.35175 Alpha virt. eigenvalues -- 5.37550 5.38423 5.38913 5.39786 5.40709 Alpha virt. eigenvalues -- 5.41823 5.42086 5.43776 5.44261 5.45522 Alpha virt. eigenvalues -- 5.46147 5.46989 5.48045 5.49003 5.49877 Alpha virt. eigenvalues -- 5.50738 5.51742 5.53677 5.53943 5.54573 Alpha virt. eigenvalues -- 5.54862 5.56595 5.57697 5.59122 5.59902 Alpha virt. eigenvalues -- 5.60182 5.61929 5.62827 5.64031 5.64587 Alpha virt. eigenvalues -- 5.66066 5.66957 5.68432 5.71195 5.71911 Alpha virt. eigenvalues -- 5.72271 5.73552 5.73919 5.74945 5.75648 Alpha virt. eigenvalues -- 5.76023 5.76402 5.77939 5.79532 5.80326 Alpha virt. eigenvalues -- 5.81151 5.82265 5.82579 5.84063 5.86071 Alpha virt. eigenvalues -- 5.87060 5.87733 5.88997 5.89457 5.91706 Alpha virt. eigenvalues -- 5.92519 5.93569 5.93714 5.94861 5.97482 Alpha virt. eigenvalues -- 5.98193 5.98526 6.00618 6.04912 6.07605 Alpha virt. eigenvalues -- 6.09047 6.10851 6.13915 6.16916 6.20348 Alpha virt. eigenvalues -- 6.22944 6.26787 6.30631 6.31918 6.32353 Alpha virt. eigenvalues -- 6.34086 6.46443 6.50140 6.52404 6.66527 Alpha virt. eigenvalues -- 6.70451 6.73711 6.86668 6.87197 6.87351 Alpha virt. eigenvalues -- 6.91010 7.02134 7.03903 7.12559 7.16569 Alpha virt. eigenvalues -- 7.23787 7.26017 7.33213 7.40751 7.43096 Alpha virt. eigenvalues -- 7.43684 7.47915 7.56340 7.59192 7.73182 Alpha virt. eigenvalues -- 7.79281 7.81351 7.87828 7.88987 8.27472 Alpha virt. eigenvalues -- 8.32089 8.33052 8.42589 8.50190 8.51444 Alpha virt. eigenvalues -- 11.20254 11.23441 11.65617 23.33992 23.41385 Alpha virt. eigenvalues -- 23.52260 23.57437 23.60505 23.61641 23.67273 Alpha virt. eigenvalues -- 23.73062 23.85455 23.87663 23.90583 23.96900 Alpha virt. eigenvalues -- 24.00910 24.05448 27.05712 44.52086 44.77279 Alpha virt. eigenvalues -- 45.05519 45.09538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.586566 0.098086 -0.210554 -0.007275 -0.045467 -0.024193 2 C 0.098086 6.800463 0.181912 0.146088 -0.161713 -0.079635 3 H -0.210554 0.181912 0.886404 -0.176315 -0.017618 0.004531 4 H -0.007275 0.146088 -0.176315 0.764825 -0.082489 -0.009650 5 C -0.045467 -0.161713 -0.017618 -0.082489 6.065659 0.309352 6 H -0.024193 -0.079635 0.004531 -0.009650 0.309352 0.649356 7 C 0.016619 0.047235 -0.003702 0.002331 0.028922 0.004518 8 H -0.002329 0.004837 0.006523 -0.004243 0.031772 -0.015158 9 C -0.009515 -0.010525 0.004406 0.000321 -0.074906 0.013202 10 H 0.001239 0.002870 0.005149 -0.000102 -0.002975 0.001260 11 C 0.087131 -0.011454 -0.003525 -0.004638 0.039215 0.009440 12 C -0.030475 -0.003299 0.002740 0.000231 0.001886 0.000131 13 H -0.005510 0.002443 0.000463 -0.000008 -0.000696 -0.000051 14 C -0.059700 -0.017124 0.001827 0.001215 -0.005227 -0.000281 15 H -0.010088 -0.000972 0.000179 0.000020 0.000042 0.000012 16 C -0.016339 -0.115114 -0.023671 0.004492 -0.029601 -0.003035 17 H 0.046122 -0.019071 -0.050679 0.005063 0.008378 0.000503 18 C -0.104877 0.058878 -0.012924 0.013460 -0.006036 -0.000666 19 H -0.025445 -0.006037 0.000503 -0.004931 0.006708 0.000458 20 H 0.019246 -0.003850 0.002207 -0.000711 -0.000269 0.000036 21 C -0.017732 0.067398 0.051654 -0.055260 0.018874 0.001150 22 H -0.017079 0.001807 0.007170 -0.015158 0.002752 0.002078 23 O -0.206832 -0.015562 0.144777 -0.015555 -0.109731 -0.031584 24 H 0.016761 0.004500 0.007541 -0.000403 0.006440 0.009470 25 H -0.016455 -0.238816 -0.086242 0.076297 -0.057086 -0.005463 26 O 0.008083 0.087165 -0.024035 -0.014179 -0.076726 -0.091411 27 C 0.001058 0.002716 -0.001548 0.000602 -0.001162 -0.028499 28 H 0.000244 -0.000612 0.000089 -0.000119 0.003667 -0.000050 29 H 0.000225 0.002846 -0.000180 0.000118 0.001836 -0.001672 30 H -0.000388 -0.002401 0.000086 0.000020 0.005980 0.002015 31 C -0.012863 0.085166 -0.008097 0.051579 -0.528631 -0.072910 32 H -0.001363 -0.001914 0.001899 0.000895 -0.031629 -0.011791 33 H 0.005219 0.023391 -0.013158 0.002431 -0.049352 -0.006400 34 H -0.000047 0.009820 -0.011918 0.000593 -0.066630 0.000978 35 O -0.009043 -0.000962 0.000220 -0.000154 0.004885 -0.001814 36 H 0.001476 -0.000374 -0.000033 0.000001 -0.000276 0.000125 37 Cl -0.098122 0.027933 0.014328 -0.092899 0.015461 0.000545 38 H 0.004078 0.001643 0.000161 -0.000022 0.000081 0.000024 39 Br -0.037520 -0.001800 -0.000534 -0.000467 0.000986 0.000225 40 O -0.009230 -0.000594 0.000308 0.000009 0.000139 -0.000009 41 C 0.000480 0.003553 -0.002935 0.000002 0.000266 0.000011 42 H 0.000804 0.000121 -0.000190 0.000003 -0.000007 0.000000 43 H -0.000819 -0.001638 0.001026 -0.000122 -0.000080 -0.000001 44 H -0.001914 -0.000102 -0.000267 -0.000073 0.000106 0.000002 7 8 9 10 11 12 1 C 0.016619 -0.002329 -0.009515 0.001239 0.087131 -0.030475 2 C 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0.000011 0.000000 7 C -0.001811 -0.002496 -0.001373 -0.000031 0.000156 0.000018 8 H 0.000948 -0.000817 0.000418 -0.000003 0.000005 0.000000 9 C 0.001181 -0.010191 0.002239 -0.001036 -0.000696 -0.000057 10 H 0.000139 0.012464 0.000085 -0.000280 -0.000003 0.000000 11 C -0.000922 0.010273 0.114174 0.002463 0.004240 0.000907 12 C 0.000962 0.368374 -0.185901 -0.013896 -0.001675 0.000854 13 H -0.000003 -0.037531 0.006485 0.002144 0.001076 0.000233 14 C -0.001363 -0.070446 0.195761 -0.175570 -0.007427 0.003750 15 H -0.000236 0.000637 -0.168064 0.035434 0.013382 -0.005039 16 C 0.048518 -0.018056 -0.047848 0.102948 -0.035111 -0.014484 17 H -0.004288 -0.007815 -0.004909 -0.065390 -0.022765 0.001393 18 C 0.026432 0.004601 0.036913 -0.024059 0.056399 0.003132 19 H 0.012008 0.000025 -0.013213 0.027525 -0.027869 -0.003738 20 H -0.002004 0.000097 -0.010593 -0.035075 0.005413 0.002533 21 C 0.052160 -0.007344 0.020170 0.014233 0.000575 -0.000944 22 H -0.055133 0.000396 -0.024071 0.004124 -0.000380 -0.000002 23 O 0.013834 -0.033595 0.057255 -0.003691 0.002190 0.007993 24 H -0.000853 -0.028851 -0.014489 0.000400 0.000195 0.000007 25 H 0.008216 -0.001657 -0.004527 -0.000383 -0.000041 -0.000001 26 O -0.000050 0.003707 0.001395 0.000183 0.000131 -0.000013 27 C -0.000012 -0.000412 0.000093 -0.000016 -0.000008 0.000000 28 H -0.000006 -0.000160 0.000048 0.000000 0.000000 0.000000 29 H 0.000014 -0.000048 -0.000005 0.000001 0.000000 0.000000 30 H 0.000005 0.000084 -0.000015 0.000000 0.000001 0.000000 31 C -0.000604 0.000003 -0.000043 0.000007 0.000044 0.000002 32 H 0.000039 0.000000 0.000000 -0.000002 0.000002 0.000000 33 H 0.000018 0.000000 0.000011 0.000002 0.000000 0.000000 34 H -0.000156 0.000000 -0.000003 0.000011 -0.000049 -0.000001 35 O 0.000040 -0.020875 -0.000225 -0.000157 -0.000018 -0.000003 36 H 0.000000 0.008097 -0.000065 0.000016 0.000002 0.000000 37 Cl 17.418827 0.000198 0.000410 -0.001221 -0.001081 -0.000036 38 H 0.000198 0.641134 0.001551 -0.000289 0.000095 0.000033 39 Br 0.000410 0.001551 35.411770 0.008177 0.000554 0.000143 40 O -0.001221 -0.000289 0.008177 8.923518 0.063764 -0.004025 41 C -0.001081 0.000095 0.000554 0.063764 5.337402 0.375193 42 H -0.000036 0.000033 0.000143 -0.004025 0.375193 0.416633 43 H 0.000109 0.000030 -0.000390 -0.015773 0.364294 0.006203 44 H 0.000410 -0.000017 0.000198 -0.000327 0.380902 0.016408 43 44 1 C -0.000819 -0.001914 2 C -0.001638 -0.000102 3 H 0.001026 -0.000267 4 H -0.000122 -0.000073 5 C -0.000080 0.000106 6 H -0.000001 0.000002 7 C -0.000025 0.000015 8 H -0.000001 0.000000 9 C 0.000148 -0.000087 10 H 0.000021 0.000002 11 C -0.001166 0.000769 12 C 0.000603 -0.000005 13 H -0.000174 0.000030 14 C 0.005557 0.002906 15 H 0.004026 -0.000453 16 C 0.013307 -0.007892 17 H -0.015298 0.012660 18 C -0.022138 -0.033223 19 H 0.002952 0.004716 20 H -0.001277 0.000726 21 C -0.000505 -0.000674 22 H -0.000290 0.000923 23 O 0.008545 0.003406 24 H -0.000033 0.000027 25 H -0.000128 -0.000170 26 O 0.000037 0.000037 27 C -0.000002 0.000000 28 H 0.000000 0.000000 29 H 0.000000 0.000000 30 H 0.000000 0.000000 31 C -0.000008 -0.000004 32 H 0.000001 0.000000 33 H 0.000002 0.000000 34 H -0.000017 -0.000002 35 O 0.000000 -0.000004 36 H 0.000000 0.000000 37 Cl 0.000109 0.000410 38 H 0.000030 -0.000017 39 Br -0.000390 0.000198 40 O -0.015773 -0.000327 41 C 0.364294 0.380902 42 H 0.006203 0.016408 43 H 0.520429 0.011593 44 H 0.011593 0.464384 Mulliken charges: 1 1 C 0.087735 2 C -0.967299 3 H 0.322021 4 H 0.414176 5 C 0.794901 6 H 0.374851 7 C 0.663635 8 H 0.346127 9 C -0.163157 10 H 0.401741 11 C -0.064831 12 C -0.456728 13 H 0.381661 14 C 0.000469 15 H 0.336793 16 C 0.131121 17 H 0.110637 18 C -0.705301 19 H 0.422475 20 H 0.349008 21 C 0.170535 22 H 0.250637 23 O -0.054670 24 H 0.378616 25 H 0.348319 26 O -0.458212 27 C -1.749548 28 H 0.260091 29 H 0.307146 30 H 0.329297 31 C -1.559151 32 H 0.268707 33 H 0.287237 34 H 0.295619 35 O -0.557287 36 H 0.131171 37 Cl -0.381936 38 H 0.182840 39 Br -0.343002 40 O -0.834350 41 C -0.510269 42 H 0.192177 43 H 0.121003 44 H 0.144997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.436054 2 C -0.231102 5 C 1.169752 7 C 1.009761 9 C 0.238584 11 C 0.313786 12 C 0.107773 14 C 0.337262 16 C 0.241758 18 C 0.066181 21 C 0.421172 23 O -0.054670 26 O -0.458212 27 C -0.853014 31 C -0.707588 35 O -0.426116 37 Cl -0.381936 39 Br -0.343002 40 O -0.834350 41 C -0.052093 APT charges: 1 1 C 0.562475 2 C -0.100698 3 H 0.003661 4 H 0.035648 5 C 0.752040 6 H -0.078064 7 C 0.598401 8 H -0.062294 9 C 0.582053 10 H -0.060375 11 C 0.574030 12 C -0.049339 13 H 0.005272 14 C 0.361071 15 H 0.079529 16 C 1.274246 17 H 0.005732 18 C -0.101342 19 H 0.041813 20 H 0.076177 21 C 0.451942 22 H -0.006834 23 O -1.377447 24 H -0.023937 25 H -0.004308 26 O -1.058173 27 C -0.026117 28 H 0.004002 29 H -0.005144 30 H -0.008712 31 C -0.003940 32 H -0.015263 33 H -0.002418 34 H -0.004897 35 O -0.832484 36 H 0.342362 37 Cl -0.404057 38 H 0.054285 39 Br -0.349283 40 O -1.547175 41 C 0.913404 42 H -0.200394 43 H -0.198809 44 H -0.196641 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.558167 2 C -0.061389 5 C 0.673976 7 C 0.536107 9 C 0.521678 11 C 0.550093 12 C 0.010219 14 C 0.440600 16 C 1.279978 18 C 0.016648 21 C 0.445108 23 O -1.377447 26 O -1.058173 27 C -0.035970 31 C -0.026519 35 O -0.490122 37 Cl -0.404057 39 Br -0.349283 40 O -1.547175 41 C 0.317561 Electronic spatial extent (au): = 7649.4210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.9873 Y= -2.8731 Z= -6.0249 Tot= 15.4984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -163.0168 YY= -135.0036 ZZ= -158.6612 XY= 0.7449 XZ= 19.3375 YZ= -8.3840 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7896 YY= 17.2236 ZZ= -6.4340 XY= 0.7449 XZ= 19.3375 YZ= -8.3840 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 124.3124 YYY= -80.2069 ZZZ= -93.7084 XYY= 28.7576 XXY= -41.6901 XXZ= -103.2051 XZZ= 44.8473 YZZ= -35.4875 YYZ= 12.7739 XYZ= -1.1648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5342.1753 YYYY= -2890.4254 ZZZZ= -1616.7962 XXXY= 47.1595 XXXZ= 354.8080 YYYX= 47.3962 YYYZ= -58.6417 ZZZX= 288.1931 ZZZY= -17.5685 XXYY= -1232.2475 XXZZ= -1303.7008 YYZZ= -765.0447 XXYZ= -67.3435 YYXZ= 78.0569 ZZXY= 67.6871 N-N= 2.482805865894D+03 E-N=-1.419055146060D+04 KE= 3.874639582964D+03 Exact polarizability: 313.286 -3.581 306.618 -6.380 0.544 286.065 Approx polarizability: 236.985 -1.996 241.617 -0.984 -0.508 238.534 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -359.2338 -6.9096 -4.1965 -0.0112 -0.0111 0.0024 Low frequencies --- 8.7447 33.0128 44.5962 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 325.9199628 144.2745450 167.4478088 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 -- -359.2333 32.8106 44.5764 Red. masses -- 8.2542 5.0731 3.7217 Frc consts -- 0.6276 0.0032 0.0044 IR Inten -- 1140.5914 0.7810 4.1430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.01 0.04 0.00 0.01 -0.01 -0.01 -0.04 2 6 -0.01 0.00 0.01 -0.01 0.01 0.08 -0.03 0.00 -0.02 3 1 0.00 0.02 0.01 -0.07 -0.02 0.06 -0.06 0.01 -0.04 4 1 -0.02 0.00 0.00 0.00 0.02 0.10 -0.02 -0.01 -0.04 5 6 -0.01 0.00 0.00 -0.01 0.03 0.15 -0.03 0.01 0.03 6 1 -0.01 0.00 0.00 0.07 0.11 0.17 0.00 0.00 0.04 7 6 -0.01 0.00 0.00 -0.01 0.04 -0.04 0.00 0.01 0.07 8 1 0.00 -0.01 0.00 -0.01 0.12 -0.02 0.04 0.00 0.06 9 6 0.00 0.01 0.02 0.01 -0.02 -0.11 -0.01 0.00 0.03 10 1 0.01 0.01 0.02 0.04 -0.13 -0.11 -0.06 0.02 0.03 11 6 -0.03 -0.07 0.04 0.00 0.00 -0.03 0.00 -0.01 -0.04 12 6 -0.02 -0.08 0.00 0.02 0.01 0.01 -0.02 -0.02 -0.07 13 1 -0.03 -0.11 0.00 0.05 0.03 0.00 -0.03 -0.05 -0.07 14 6 0.07 0.02 -0.05 0.02 0.01 0.03 -0.01 -0.01 -0.05 15 1 0.06 0.35 0.03 0.04 0.02 0.06 0.00 -0.02 -0.04 16 6 0.56 -0.09 -0.33 0.02 0.02 -0.02 0.00 -0.02 -0.03 17 1 -0.12 -0.03 -0.11 0.02 0.05 -0.02 0.03 -0.03 -0.04 18 6 0.08 -0.05 -0.03 0.02 -0.01 -0.06 0.00 -0.01 -0.02 19 1 0.04 -0.08 0.01 -0.01 0.01 -0.08 0.02 -0.01 -0.02 20 1 0.05 -0.22 0.13 0.02 -0.03 -0.08 0.00 0.00 -0.01 21 6 -0.01 0.04 -0.06 0.04 -0.03 -0.04 -0.02 -0.02 -0.03 22 1 0.01 0.03 -0.06 0.07 -0.07 -0.03 -0.02 -0.03 -0.02 23 8 -0.18 0.02 0.08 0.02 -0.01 -0.01 -0.01 -0.02 -0.05 24 1 -0.03 0.04 0.03 -0.05 0.01 -0.03 0.05 -0.02 -0.04 25 1 0.00 -0.10 0.10 0.09 0.02 0.03 0.00 0.00 -0.04 26 8 -0.03 0.00 0.00 -0.03 -0.02 0.05 -0.04 0.02 0.05 27 6 -0.01 0.00 0.00 0.01 0.06 -0.10 0.00 0.03 0.14 28 1 -0.01 0.00 0.00 0.02 0.11 -0.17 0.04 0.02 0.15 29 1 -0.01 0.01 0.00 -0.01 0.10 -0.04 0.01 0.03 0.17 30 1 -0.01 0.01 0.00 0.01 -0.02 -0.12 -0.04 0.04 0.15 31 6 0.00 0.00 0.00 -0.09 -0.01 0.29 -0.07 0.03 0.05 32 1 -0.01 -0.01 -0.01 -0.08 0.01 0.33 -0.06 0.04 0.09 33 1 0.00 0.00 0.00 -0.08 0.03 0.38 -0.06 0.02 0.03 34 1 0.00 0.00 0.00 -0.16 -0.11 0.28 -0.10 0.04 0.04 35 8 -0.01 0.02 0.00 0.02 0.03 -0.23 0.03 0.00 0.05 36 1 -0.05 -0.01 0.03 0.01 -0.02 -0.27 0.02 0.01 0.09 37 17 0.00 0.02 -0.01 0.05 -0.06 -0.10 -0.03 -0.03 -0.05 38 1 -0.01 -0.06 -0.05 0.01 0.00 0.03 -0.02 0.00 -0.10 39 35 0.00 0.00 0.00 -0.04 -0.03 0.07 -0.03 0.02 -0.04 40 8 -0.22 0.01 0.20 0.02 0.08 -0.03 0.11 0.02 0.07 41 6 -0.04 0.03 0.06 0.04 0.09 -0.05 0.32 -0.05 0.14 42 1 0.10 0.24 0.16 0.06 0.11 -0.04 0.47 -0.10 0.22 43 1 0.02 0.01 -0.09 0.04 0.09 -0.08 0.37 -0.16 0.00 44 1 -0.02 0.04 0.04 0.04 0.08 -0.07 0.31 0.03 0.28 4 5 6 A A A Frequencies -- 57.2583 79.1850 82.4181 Red. masses -- 6.2019 5.6042 5.4670 Frc consts -- 0.0120 0.0207 0.0219 IR Inten -- 2.7798 4.4159 0.3668 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.02 0.01 -0.04 -0.02 0.00 0.02 2 6 0.03 0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.04 3 1 0.03 0.01 -0.03 -0.01 0.02 -0.05 0.01 0.07 -0.05 4 1 0.03 0.00 -0.03 0.02 -0.01 -0.05 0.01 -0.01 -0.09 5 6 0.03 0.01 -0.01 -0.02 -0.03 -0.03 -0.02 -0.03 -0.03 6 1 0.03 -0.02 -0.01 -0.02 -0.07 -0.02 -0.04 -0.08 -0.03 7 6 0.09 0.01 0.06 0.04 -0.02 0.05 0.01 -0.03 0.05 8 1 0.17 -0.02 0.04 0.16 -0.05 0.03 0.13 -0.05 0.02 9 6 0.06 0.01 -0.01 0.00 -0.03 -0.06 -0.02 -0.04 -0.07 10 1 -0.01 0.02 0.00 -0.03 -0.12 -0.06 0.00 -0.23 -0.08 11 6 0.08 -0.01 -0.09 0.00 0.00 -0.05 -0.03 0.02 0.03 12 6 0.05 -0.05 -0.17 0.02 -0.01 -0.02 -0.01 0.04 0.07 13 1 0.05 -0.19 -0.19 0.05 0.01 -0.02 0.01 0.08 0.07 14 6 0.06 -0.03 -0.04 0.01 -0.03 0.00 0.00 0.04 0.04 15 1 0.13 -0.06 0.02 0.03 -0.03 0.02 -0.03 0.04 0.01 16 6 0.08 -0.04 -0.02 0.00 -0.01 -0.03 0.00 0.03 0.06 17 1 0.09 -0.06 -0.02 0.02 0.00 -0.04 0.00 0.03 0.06 18 6 0.07 -0.02 0.01 -0.03 -0.03 -0.03 0.01 0.03 0.05 19 1 0.10 -0.03 0.02 -0.08 -0.03 -0.01 0.06 0.04 0.03 20 1 0.06 -0.01 0.04 -0.03 -0.06 -0.05 0.00 0.06 0.09 21 6 0.03 -0.02 -0.01 -0.02 0.05 -0.01 -0.03 -0.03 0.02 22 1 0.03 -0.03 0.01 -0.02 0.13 -0.08 -0.04 -0.08 0.08 23 8 0.06 -0.02 -0.05 -0.02 0.00 -0.06 0.01 0.02 0.05 24 1 0.14 0.03 -0.10 -0.02 -0.01 -0.05 -0.09 0.04 0.03 25 1 0.05 0.02 -0.04 -0.04 0.02 -0.06 -0.03 -0.03 0.02 26 8 0.03 0.03 0.02 -0.05 0.00 0.02 -0.07 -0.01 0.01 27 6 0.08 0.01 0.19 0.02 -0.03 0.25 0.00 -0.03 0.24 28 1 0.14 0.00 0.21 0.11 -0.04 0.28 0.08 -0.04 0.26 29 1 0.10 0.01 0.23 0.06 -0.04 0.35 0.04 -0.04 0.33 30 1 -0.01 0.04 0.21 -0.13 -0.01 0.28 -0.15 -0.02 0.26 31 6 0.04 0.03 -0.04 0.01 -0.02 -0.07 0.03 -0.03 -0.08 32 1 0.04 0.03 -0.03 0.00 -0.05 -0.05 0.01 -0.08 -0.08 33 1 0.04 0.02 -0.08 0.04 -0.04 -0.11 0.07 -0.05 -0.13 34 1 0.04 0.07 -0.05 0.01 0.04 -0.07 0.05 0.03 -0.08 35 8 0.10 0.00 0.01 0.01 0.02 -0.17 -0.05 0.04 -0.29 36 1 0.08 0.01 0.06 -0.08 -0.06 -0.14 -0.14 -0.10 -0.30 37 17 0.00 -0.03 -0.02 -0.01 0.13 0.16 -0.06 -0.09 -0.10 38 1 0.02 0.00 -0.28 0.03 -0.02 0.00 -0.01 0.02 0.10 39 35 -0.14 0.07 0.07 -0.01 -0.09 0.02 0.08 0.05 -0.01 40 8 0.03 -0.15 -0.05 0.04 0.11 -0.03 -0.01 -0.05 0.08 41 6 -0.16 -0.09 -0.10 0.08 0.18 -0.14 -0.09 -0.06 0.11 42 1 -0.29 -0.08 -0.16 0.09 0.28 -0.14 -0.13 -0.10 0.09 43 1 -0.21 0.01 0.03 0.09 0.17 -0.18 -0.11 -0.01 0.16 44 1 -0.18 -0.16 -0.20 0.09 0.13 -0.23 -0.12 -0.06 0.12 7 8 9 A A A Frequencies -- 91.2456 109.4210 127.6723 Red. masses -- 4.4486 3.9460 3.1535 Frc consts -- 0.0218 0.0278 0.0303 IR Inten -- 5.0977 6.0885 28.9018 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.06 -0.01 -0.01 -0.14 0.01 0.03 0.03 2 6 0.03 0.04 0.08 0.03 -0.01 -0.20 0.00 0.02 0.08 3 1 0.07 -0.01 0.10 -0.04 0.13 -0.25 0.01 -0.06 0.10 4 1 0.01 0.06 0.12 0.11 -0.08 -0.30 -0.02 0.05 0.14 5 6 0.03 0.02 -0.01 0.01 -0.03 -0.02 0.00 0.02 0.02 6 1 -0.05 0.00 -0.04 0.15 -0.03 0.04 -0.04 0.02 0.00 7 6 0.02 0.02 0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 8 1 0.04 0.01 0.00 -0.02 -0.03 -0.01 0.01 0.02 0.00 9 6 -0.01 0.04 -0.01 -0.02 -0.01 0.00 -0.02 0.02 -0.01 10 1 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.03 0.04 -0.01 11 6 -0.01 0.06 0.02 -0.01 -0.01 -0.01 -0.01 0.03 -0.02 12 6 0.00 0.05 0.02 0.00 0.05 0.07 -0.01 0.03 -0.02 13 1 -0.01 0.08 0.03 0.03 0.12 0.07 -0.01 0.03 -0.02 14 6 -0.02 0.02 -0.01 0.01 0.05 0.03 -0.02 0.01 -0.02 15 1 -0.01 0.04 0.01 0.02 0.11 0.05 -0.02 0.00 -0.02 16 6 -0.06 0.04 -0.04 0.03 0.06 -0.04 -0.04 0.02 -0.01 17 1 -0.11 0.07 -0.02 0.08 0.09 -0.06 -0.02 0.01 -0.02 18 6 -0.04 0.03 -0.07 0.02 0.05 -0.05 -0.03 0.02 -0.02 19 1 -0.10 0.04 -0.06 0.03 0.06 -0.06 -0.06 0.02 -0.01 20 1 -0.02 0.01 -0.15 0.02 0.06 -0.03 -0.02 0.01 -0.06 21 6 0.05 0.04 -0.02 -0.01 0.06 -0.08 0.01 0.02 0.00 22 1 0.10 0.03 -0.04 -0.07 0.11 -0.09 0.03 0.01 0.00 23 8 -0.01 0.05 0.05 0.00 0.02 -0.11 -0.01 0.02 -0.01 24 1 -0.03 0.09 0.02 -0.03 -0.09 0.00 -0.01 0.03 -0.02 25 1 0.06 0.04 0.08 -0.07 -0.04 -0.16 0.03 0.06 0.02 26 8 0.04 0.03 0.00 -0.06 -0.02 -0.01 0.02 0.01 0.00 27 6 0.00 -0.02 0.04 -0.02 -0.01 0.02 -0.02 -0.02 0.01 28 1 -0.01 -0.02 0.05 -0.01 -0.02 0.03 -0.03 -0.02 0.00 29 1 0.02 -0.04 0.06 -0.02 -0.01 0.02 0.00 -0.04 0.02 30 1 -0.04 -0.02 0.05 -0.03 0.00 0.02 -0.03 -0.03 0.01 31 6 0.12 0.01 -0.10 -0.11 -0.02 0.12 0.04 0.00 -0.02 32 1 0.10 -0.02 -0.17 -0.10 0.00 0.26 0.04 -0.01 -0.06 33 1 0.12 0.00 -0.13 -0.07 -0.01 0.14 0.03 0.01 -0.02 34 1 0.20 0.05 -0.08 -0.26 -0.06 0.08 0.09 0.01 0.00 35 8 -0.04 0.06 -0.06 -0.03 -0.03 0.04 -0.03 0.02 0.01 36 1 -0.06 0.02 -0.07 -0.05 -0.02 0.07 -0.02 0.02 0.02 37 17 0.11 0.03 -0.04 0.05 0.10 0.00 0.06 0.01 -0.04 38 1 0.03 0.04 0.04 -0.01 0.02 0.14 -0.01 0.02 -0.01 39 35 -0.06 -0.07 0.02 0.03 -0.02 0.04 -0.02 -0.05 -0.03 40 8 -0.15 0.00 -0.12 0.06 -0.10 -0.02 0.17 -0.09 0.22 41 6 0.05 -0.18 0.14 -0.09 -0.14 0.09 -0.09 0.06 0.02 42 1 0.19 -0.37 0.21 -0.09 -0.30 0.09 0.19 -0.01 0.16 43 1 0.11 -0.34 0.05 -0.12 -0.03 0.11 -0.12 0.51 -0.30 44 1 0.08 -0.02 0.41 -0.20 -0.14 0.18 -0.58 -0.16 0.01 10 11 12 A A A Frequencies -- 148.6297 150.3379 164.6134 Red. masses -- 1.4847 4.2802 3.5803 Frc consts -- 0.0193 0.0570 0.0572 IR Inten -- 2.6990 5.2426 5.7761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.04 -0.09 -0.01 -0.03 0.06 0.02 2 6 -0.02 -0.02 0.00 -0.07 -0.04 -0.04 -0.10 0.01 0.19 3 1 -0.03 -0.02 0.00 -0.08 -0.03 -0.05 -0.09 -0.23 0.26 4 1 -0.03 -0.02 0.00 -0.09 -0.06 -0.06 -0.16 0.13 0.38 5 6 -0.02 0.00 -0.01 -0.07 0.01 -0.03 -0.09 0.02 0.03 6 1 -0.03 -0.02 -0.01 -0.07 -0.05 -0.02 -0.21 0.05 -0.02 7 6 -0.01 0.00 0.01 -0.05 0.05 0.04 -0.03 -0.01 -0.03 8 1 -0.02 0.00 0.01 -0.10 0.04 0.04 0.00 0.00 -0.03 9 6 0.01 -0.02 0.01 0.00 -0.03 0.02 -0.04 0.01 -0.03 10 1 0.01 -0.03 0.01 0.01 -0.10 0.02 -0.06 0.07 -0.03 11 6 0.00 -0.03 0.02 -0.03 -0.07 0.04 -0.04 -0.02 -0.06 12 6 0.00 -0.02 0.02 -0.05 -0.04 0.05 0.00 -0.01 0.01 13 1 0.00 -0.02 0.02 -0.07 -0.02 0.06 0.06 0.00 -0.01 14 6 0.00 -0.02 0.02 -0.04 -0.02 0.01 0.02 0.00 0.05 15 1 0.00 -0.01 0.02 -0.06 -0.02 0.00 0.03 0.03 0.06 16 6 0.00 -0.01 0.00 -0.03 -0.03 0.02 0.04 0.01 -0.03 17 1 -0.01 0.02 0.00 -0.01 -0.03 0.01 0.07 0.06 -0.04 18 6 -0.03 -0.04 -0.03 0.00 -0.02 0.01 -0.04 -0.01 -0.05 19 1 -0.07 -0.02 -0.04 0.04 -0.02 0.01 -0.10 0.01 -0.05 20 1 -0.02 -0.08 -0.06 0.00 0.02 0.03 -0.04 -0.07 -0.06 21 6 0.00 -0.02 -0.02 -0.01 -0.04 0.00 -0.02 0.04 -0.03 22 1 0.01 0.00 -0.04 -0.06 0.02 -0.02 0.01 0.04 -0.05 23 8 -0.01 -0.02 0.01 -0.03 -0.06 0.01 -0.06 -0.01 -0.08 24 1 -0.01 -0.03 0.02 -0.03 -0.10 0.05 -0.05 -0.04 -0.05 25 1 0.00 -0.04 0.01 -0.04 -0.10 -0.01 0.04 0.13 0.01 26 8 -0.02 0.00 0.01 -0.07 0.04 0.04 -0.05 -0.01 -0.02 27 6 0.00 0.03 -0.01 0.00 0.14 -0.03 -0.05 -0.03 0.03 28 1 0.02 0.03 -0.01 0.05 0.16 -0.05 -0.05 -0.05 0.05 29 1 -0.01 0.04 -0.02 -0.08 0.22 -0.05 -0.02 -0.06 0.05 30 1 0.02 0.03 -0.01 0.07 0.14 -0.04 -0.10 -0.02 0.05 31 6 -0.02 0.01 -0.03 -0.09 0.10 -0.13 0.01 -0.03 -0.05 32 1 -0.02 0.01 -0.03 -0.08 0.12 -0.07 0.00 -0.05 -0.18 33 1 -0.03 0.00 -0.06 -0.10 0.04 -0.25 -0.02 -0.01 -0.01 34 1 -0.01 0.04 -0.03 -0.10 0.23 -0.14 0.14 -0.05 0.00 35 8 0.02 -0.01 -0.02 0.07 0.01 -0.07 -0.05 -0.02 0.05 36 1 0.02 -0.01 -0.02 0.10 0.01 -0.11 -0.08 0.00 0.10 37 17 0.02 -0.01 0.03 0.21 -0.01 0.04 0.02 0.04 -0.05 38 1 0.00 -0.02 0.03 -0.05 -0.05 0.07 -0.03 -0.01 0.03 39 35 0.02 0.04 0.02 -0.01 0.02 -0.01 0.06 0.02 0.05 40 8 -0.03 0.00 -0.07 0.03 -0.03 0.07 0.07 -0.12 -0.04 41 6 0.02 -0.02 -0.05 0.00 0.01 0.02 0.08 -0.08 -0.12 42 1 0.50 -0.22 0.19 -0.31 0.17 -0.13 -0.11 0.08 -0.22 43 1 0.06 0.23 -0.54 -0.04 -0.13 0.32 0.07 -0.19 0.05 44 1 -0.45 -0.07 0.21 0.29 0.02 -0.18 0.29 -0.08 -0.29 13 14 15 A A A Frequencies -- 167.5706 182.6227 206.4466 Red. masses -- 3.4497 3.4786 3.3397 Frc consts -- 0.0571 0.0684 0.0839 IR Inten -- 6.0953 8.8887 2.1588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 0.01 -0.01 0.02 0.03 -0.02 -0.04 2 6 -0.04 -0.06 0.02 0.06 0.02 -0.11 0.03 -0.06 0.04 3 1 -0.04 -0.14 0.04 0.06 0.20 -0.16 -0.01 -0.10 0.03 4 1 -0.08 -0.02 0.08 0.11 -0.07 -0.25 0.05 -0.04 0.08 5 6 0.00 0.04 -0.03 0.06 0.01 -0.01 0.04 -0.04 0.08 6 1 0.01 0.14 -0.04 0.13 -0.01 0.02 0.03 -0.12 0.09 7 6 0.07 -0.01 -0.04 -0.01 0.01 0.03 0.00 0.01 0.11 8 1 0.15 -0.01 -0.05 -0.04 0.01 0.03 -0.06 0.09 0.14 9 6 0.00 0.04 -0.04 -0.02 0.03 0.04 0.00 -0.02 0.06 10 1 0.01 0.07 -0.04 0.02 -0.03 0.04 -0.02 -0.12 0.06 11 6 -0.01 0.00 -0.03 -0.01 0.05 0.09 -0.01 -0.04 0.04 12 6 0.01 -0.01 -0.01 -0.01 0.03 0.05 -0.03 0.01 0.08 13 1 0.02 -0.02 -0.01 -0.05 0.04 0.07 -0.04 0.08 0.09 14 6 0.00 -0.02 0.01 -0.02 0.01 0.00 -0.02 0.02 0.01 15 1 0.00 -0.04 0.01 -0.03 0.04 -0.01 -0.03 0.07 0.01 16 6 -0.02 -0.01 0.01 0.00 0.01 0.01 0.00 0.02 -0.05 17 1 -0.02 0.00 0.01 -0.06 -0.01 0.03 0.01 0.07 -0.06 18 6 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.03 -0.03 -0.11 19 1 -0.03 -0.01 -0.01 0.02 0.01 0.02 -0.11 0.00 -0.13 20 1 -0.02 -0.03 -0.01 0.00 0.03 0.03 -0.01 -0.09 -0.17 21 6 -0.02 -0.02 -0.01 0.00 0.00 0.02 0.03 0.00 -0.08 22 1 -0.03 0.00 -0.02 0.00 -0.01 0.03 0.07 0.01 -0.11 23 8 -0.02 -0.02 0.00 0.00 0.06 0.11 -0.02 -0.02 -0.06 24 1 -0.04 0.00 -0.02 -0.03 0.08 0.09 0.01 -0.12 0.05 25 1 -0.03 -0.04 -0.01 -0.04 -0.09 0.05 0.05 -0.01 -0.03 26 8 0.22 0.02 -0.07 0.05 0.02 0.02 0.11 -0.01 0.17 27 6 -0.02 -0.20 0.06 -0.04 -0.05 -0.02 -0.02 -0.06 -0.09 28 1 -0.10 -0.22 0.06 -0.10 -0.04 -0.04 -0.09 0.08 -0.29 29 1 0.11 -0.32 0.12 -0.01 -0.08 -0.03 -0.01 -0.02 0.02 30 1 -0.15 -0.23 0.07 -0.02 -0.07 -0.03 0.05 -0.30 -0.17 31 6 -0.17 0.17 0.03 -0.01 0.04 0.03 0.05 0.08 -0.07 32 1 -0.09 0.40 -0.01 0.00 0.07 0.12 0.02 0.01 0.08 33 1 -0.40 0.20 0.11 0.00 0.03 0.01 0.14 -0.04 -0.33 34 1 -0.19 0.02 0.04 -0.09 0.06 0.00 0.00 0.38 -0.12 35 8 -0.02 0.03 -0.02 -0.09 0.06 -0.04 0.05 0.03 -0.07 36 1 -0.08 0.00 0.04 -0.09 0.00 -0.10 0.04 -0.01 -0.10 37 17 0.04 -0.01 0.01 0.00 -0.01 0.01 -0.09 0.04 0.00 38 1 0.00 -0.01 -0.01 0.03 0.02 0.05 -0.02 -0.02 0.14 39 35 0.01 0.02 0.00 -0.02 0.00 -0.01 -0.01 0.02 0.00 40 8 -0.04 0.04 0.02 -0.01 -0.20 0.04 0.07 -0.01 -0.01 41 6 -0.02 0.02 0.04 0.15 -0.07 -0.22 -0.02 -0.02 0.03 42 1 -0.02 0.01 0.04 0.21 0.21 -0.19 -0.14 -0.03 -0.03 43 1 -0.02 0.00 0.04 0.19 -0.12 -0.33 -0.05 -0.02 0.16 44 1 -0.01 0.04 0.06 0.21 -0.14 -0.40 0.04 -0.01 0.00 16 17 18 A A A Frequencies -- 214.2266 234.2748 242.9103 Red. masses -- 2.9000 1.8082 1.1287 Frc consts -- 0.0784 0.0585 0.0392 IR Inten -- 3.5488 45.6603 70.1893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 2 6 -0.01 -0.02 0.02 -0.02 -0.03 0.04 -0.01 -0.01 0.00 3 1 -0.02 -0.05 0.03 -0.01 -0.11 0.07 0.00 -0.03 0.01 4 1 -0.01 0.00 0.05 -0.04 0.02 0.11 -0.01 0.00 0.02 5 6 -0.01 0.00 0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 6 1 -0.02 -0.03 0.03 -0.04 0.02 -0.02 -0.01 0.00 -0.02 7 6 -0.05 0.02 0.04 0.03 -0.02 0.00 0.01 0.00 0.00 8 1 -0.06 0.06 0.05 0.01 -0.05 0.00 0.02 -0.01 -0.01 9 6 -0.05 0.00 0.00 0.04 -0.04 0.02 0.01 0.00 0.01 10 1 -0.08 -0.01 0.00 0.07 -0.09 0.02 0.03 0.01 0.01 11 6 -0.03 -0.02 -0.04 0.01 -0.04 0.06 0.00 -0.02 0.02 12 6 -0.04 -0.02 -0.05 -0.01 0.03 0.11 -0.01 0.01 0.05 13 1 -0.02 -0.07 -0.06 -0.05 0.16 0.14 -0.01 0.07 0.06 14 6 0.00 0.03 -0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 15 1 0.00 0.06 0.00 -0.05 0.08 -0.02 -0.02 0.03 0.00 16 6 0.09 0.00 0.03 0.02 0.02 -0.01 0.00 0.01 0.00 17 1 0.11 -0.11 0.04 0.02 -0.01 -0.01 0.00 0.00 0.00 18 6 0.15 0.12 0.19 0.04 0.05 0.03 0.02 0.02 0.01 19 1 0.37 0.04 0.23 0.12 0.03 0.04 0.05 0.01 0.02 20 1 0.11 0.28 0.36 0.03 0.11 0.08 0.01 0.05 0.04 21 6 -0.01 0.05 0.09 0.00 0.03 0.01 0.00 0.01 0.00 22 1 -0.12 0.02 0.18 -0.03 0.02 0.03 -0.02 0.01 0.01 23 8 -0.01 -0.02 -0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 24 1 0.00 -0.02 -0.04 -0.02 -0.10 0.07 -0.02 -0.05 0.02 25 1 -0.04 0.04 -0.04 0.00 0.01 -0.02 -0.01 -0.01 -0.01 26 8 0.00 0.01 0.06 0.03 -0.01 -0.02 0.01 0.00 -0.01 27 6 -0.07 -0.03 -0.03 0.05 0.02 0.00 0.02 0.01 0.02 28 1 -0.09 0.05 -0.13 -0.03 -0.16 0.25 0.17 0.19 -0.22 29 1 -0.04 -0.02 0.07 0.01 -0.05 -0.30 0.02 0.12 0.32 30 1 -0.08 -0.16 -0.06 0.17 0.32 0.07 -0.10 -0.26 -0.04 31 6 -0.03 0.07 -0.05 -0.02 -0.01 0.00 0.00 -0.02 0.00 32 1 -0.04 0.05 0.07 0.03 0.13 -0.21 0.05 0.11 -0.24 33 1 0.03 0.00 -0.21 -0.22 0.07 0.17 -0.20 0.06 0.19 34 1 -0.09 0.26 -0.08 0.12 -0.23 0.07 0.16 -0.27 0.07 35 8 -0.02 0.01 -0.01 0.08 -0.02 -0.05 0.01 0.00 0.02 36 1 0.00 0.02 -0.02 -0.29 -0.19 0.27 0.46 0.20 -0.37 37 17 0.01 0.00 -0.03 -0.03 0.02 -0.01 -0.01 0.01 -0.01 38 1 -0.08 0.01 -0.08 0.00 -0.02 0.22 0.00 -0.01 0.10 39 35 0.01 -0.04 0.00 -0.03 0.00 -0.02 -0.01 0.00 -0.01 40 8 0.03 0.03 -0.11 0.02 -0.02 -0.02 -0.01 -0.01 0.00 41 6 0.00 -0.01 -0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 42 1 0.13 -0.14 0.02 0.03 -0.02 -0.01 0.02 0.00 0.00 43 1 0.01 0.07 -0.15 0.01 0.00 -0.04 0.01 -0.01 -0.03 44 1 -0.15 -0.01 0.09 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 252.8646 263.2558 266.0505 Red. masses -- 2.4816 1.6406 2.2054 Frc consts -- 0.0935 0.0670 0.0920 IR Inten -- 2.0915 69.9914 7.2516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.02 2 6 -0.02 -0.04 0.03 0.02 0.01 -0.05 0.00 -0.03 -0.02 3 1 -0.02 -0.11 0.05 0.01 0.10 -0.08 -0.02 0.04 -0.05 4 1 -0.01 0.01 0.10 0.05 -0.04 -0.12 0.07 -0.06 -0.07 5 6 -0.02 -0.05 0.00 0.01 -0.01 0.01 -0.01 -0.07 0.03 6 1 -0.02 -0.03 0.00 0.03 -0.04 0.02 -0.02 -0.12 0.04 7 6 0.07 -0.04 -0.02 -0.03 0.03 0.02 0.03 -0.03 0.09 8 1 0.09 -0.03 -0.02 -0.03 0.07 0.03 -0.03 -0.01 0.10 9 6 0.06 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.02 0.05 10 1 0.06 0.01 -0.02 -0.05 0.01 -0.02 -0.03 -0.08 0.06 11 6 0.03 0.00 -0.02 -0.01 -0.01 -0.04 0.04 0.04 -0.01 12 6 0.03 0.03 0.02 -0.01 -0.01 -0.04 0.02 -0.02 -0.11 13 1 0.04 0.09 0.03 0.01 -0.05 -0.05 0.01 -0.18 -0.14 14 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.02 -0.02 -0.01 15 1 0.00 -0.06 -0.01 0.00 -0.05 0.01 0.05 -0.08 0.00 16 6 -0.08 0.01 0.02 -0.04 0.00 0.02 -0.03 0.00 0.01 17 1 -0.04 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.01 18 6 -0.04 0.05 0.05 -0.02 0.00 0.01 -0.05 0.01 0.02 19 1 0.00 0.02 0.08 -0.03 0.00 0.02 -0.06 0.00 0.03 20 1 -0.04 0.10 0.06 -0.02 0.01 0.00 -0.05 0.00 0.01 21 6 -0.05 0.06 0.03 -0.01 0.01 0.01 -0.04 0.04 0.01 22 1 -0.09 0.06 0.05 -0.02 0.01 0.02 -0.06 0.05 0.01 23 8 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 -0.01 0.02 -0.01 24 1 0.02 -0.03 -0.01 -0.01 0.00 -0.04 0.13 0.06 -0.02 25 1 -0.08 0.05 -0.05 -0.03 0.01 -0.03 -0.07 0.02 -0.03 26 8 0.03 -0.05 -0.01 -0.02 0.01 0.04 0.03 -0.04 0.10 27 6 0.09 -0.01 -0.01 -0.05 -0.03 -0.02 0.07 0.03 -0.04 28 1 0.15 0.04 -0.07 -0.05 0.13 -0.23 -0.03 -0.09 0.10 29 1 0.08 0.04 0.09 -0.01 0.03 0.22 -0.01 -0.01 -0.35 30 1 0.06 -0.09 -0.02 -0.14 -0.30 -0.09 0.29 0.23 -0.02 31 6 -0.04 -0.04 0.01 0.05 -0.02 0.00 -0.03 0.00 -0.04 32 1 -0.12 -0.26 0.39 0.08 0.08 -0.24 0.04 0.21 -0.30 33 1 0.31 -0.16 -0.27 -0.13 0.05 0.16 -0.33 0.06 0.10 34 1 -0.29 0.32 -0.11 0.21 -0.23 0.07 0.16 -0.20 0.04 35 8 0.08 -0.03 0.02 0.13 0.02 -0.02 -0.09 0.00 -0.02 36 1 0.12 0.02 0.01 -0.39 -0.16 0.49 0.11 0.02 -0.26 37 17 0.01 0.04 -0.05 0.01 0.01 -0.01 0.01 0.04 -0.05 38 1 0.04 0.00 0.08 -0.02 0.00 -0.06 0.00 0.04 -0.25 39 35 0.00 0.01 0.00 0.01 0.00 0.01 0.02 0.00 0.02 40 8 -0.15 -0.03 0.09 -0.06 -0.01 0.04 -0.04 0.00 0.03 41 6 0.02 0.02 -0.02 0.01 0.01 0.00 0.00 0.01 0.01 42 1 0.13 0.14 0.03 0.05 0.06 0.02 0.02 0.04 0.02 43 1 0.07 -0.05 -0.16 0.02 -0.02 -0.05 0.01 0.00 -0.02 44 1 0.04 0.00 -0.06 0.02 0.01 -0.02 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 288.2517 313.1573 336.6702 Red. masses -- 2.5110 4.2926 2.7342 Frc consts -- 0.1229 0.2480 0.1826 IR Inten -- 17.0861 7.5580 11.2312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 0.11 -0.01 -0.04 0.02 0.03 0.02 2 6 -0.06 0.03 0.02 0.00 0.01 0.06 -0.04 0.08 0.01 3 1 -0.06 0.06 0.01 -0.04 -0.10 0.07 -0.05 0.12 -0.01 4 1 -0.01 0.02 0.00 0.00 0.06 0.14 -0.01 0.04 -0.04 5 6 -0.09 -0.04 0.00 -0.03 0.00 0.05 -0.07 0.01 0.00 6 1 -0.12 -0.04 -0.01 -0.05 -0.02 0.04 -0.10 0.00 0.00 7 6 0.05 -0.05 0.01 -0.01 -0.03 -0.01 -0.06 -0.02 0.02 8 1 0.03 -0.07 0.01 0.01 0.01 0.00 -0.08 -0.05 0.02 9 6 0.07 -0.03 0.04 -0.02 -0.07 -0.06 0.02 -0.05 0.03 10 1 0.11 -0.07 0.04 -0.06 -0.03 -0.06 0.01 -0.08 0.03 11 6 0.08 0.06 0.08 0.02 0.02 -0.09 0.04 0.00 0.02 12 6 0.06 0.02 0.00 0.03 0.10 -0.02 0.02 0.02 -0.03 13 1 0.01 -0.01 0.01 0.07 0.20 -0.02 0.00 -0.01 -0.02 14 6 0.06 0.01 -0.02 0.02 0.08 -0.03 0.03 0.02 -0.02 15 1 0.06 0.01 -0.03 0.04 0.06 -0.01 0.04 0.01 -0.01 16 6 0.06 0.01 -0.01 -0.04 0.07 0.00 0.00 0.03 0.01 17 1 -0.01 0.02 0.01 0.02 0.06 -0.01 -0.02 0.03 0.01 18 6 -0.03 -0.01 -0.01 0.13 0.05 -0.07 0.01 0.01 -0.02 19 1 -0.08 0.01 -0.02 0.24 0.07 -0.13 0.00 0.02 -0.04 20 1 -0.03 -0.09 0.01 0.12 0.17 -0.06 0.02 -0.01 -0.03 21 6 -0.03 0.01 0.00 0.12 -0.07 -0.08 0.02 0.00 -0.02 22 1 -0.02 0.01 -0.01 0.12 -0.08 -0.07 0.04 0.01 -0.03 23 8 0.04 0.06 0.10 0.14 0.00 -0.06 0.10 0.02 0.06 24 1 0.10 0.11 0.07 0.00 0.01 -0.09 0.07 0.05 0.01 25 1 -0.02 0.01 0.06 0.19 0.05 -0.03 0.06 0.04 0.04 26 8 -0.06 -0.04 0.00 -0.08 -0.03 0.04 -0.10 0.00 0.00 27 6 0.07 -0.04 -0.04 0.02 0.05 -0.01 -0.13 -0.16 -0.02 28 1 0.14 0.19 -0.34 0.09 0.11 -0.09 -0.36 -0.29 0.13 29 1 0.08 0.08 0.29 -0.01 0.12 0.08 -0.03 -0.37 -0.27 30 1 -0.02 -0.42 -0.14 0.01 -0.04 -0.04 -0.05 0.00 0.01 31 6 -0.10 -0.01 -0.04 -0.06 0.12 -0.06 -0.05 0.00 -0.02 32 1 -0.09 0.02 -0.02 0.00 0.31 -0.17 -0.05 0.01 -0.04 33 1 -0.13 -0.03 -0.08 -0.29 0.09 -0.12 -0.07 0.00 -0.03 34 1 -0.11 0.02 -0.05 0.04 0.13 -0.03 -0.03 0.01 -0.02 35 8 -0.04 -0.03 -0.01 -0.12 -0.12 0.03 0.18 -0.02 -0.01 36 1 -0.37 -0.23 0.22 -0.20 -0.15 0.11 0.50 0.17 -0.24 37 17 0.01 0.01 -0.01 -0.03 -0.04 0.07 0.00 0.03 -0.01 38 1 0.11 0.04 -0.05 0.00 0.06 0.09 0.01 0.03 -0.05 39 35 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 40 8 0.09 0.02 -0.06 -0.16 -0.04 0.11 -0.02 -0.01 0.02 41 6 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 42 1 -0.07 -0.08 -0.02 0.11 0.13 0.05 0.01 0.02 0.01 43 1 -0.03 0.03 0.09 0.05 -0.06 -0.13 0.01 -0.01 -0.01 44 1 -0.02 0.00 0.03 0.03 -0.01 -0.04 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 344.7017 366.1473 382.3653 Red. masses -- 3.9934 3.1096 3.4133 Frc consts -- 0.2796 0.2456 0.2940 IR Inten -- 5.9937 8.9991 19.9910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.10 0.02 0.06 0.04 0.04 -0.03 -0.08 2 6 -0.09 0.01 -0.03 0.06 0.07 -0.02 -0.04 0.01 0.01 3 1 -0.17 0.02 -0.06 0.05 0.25 -0.07 -0.05 -0.21 0.07 4 1 0.01 0.00 -0.03 0.11 -0.02 -0.17 -0.16 0.11 0.17 5 6 -0.08 -0.03 0.05 0.05 0.03 0.06 -0.02 0.10 -0.06 6 1 -0.11 -0.07 0.05 0.08 0.00 0.07 -0.03 0.13 -0.07 7 6 0.04 0.05 0.04 -0.01 0.01 -0.03 -0.03 0.02 0.05 8 1 0.07 0.12 0.05 0.03 0.07 -0.02 -0.12 -0.09 0.04 9 6 0.02 0.11 -0.01 0.01 -0.04 -0.07 0.04 0.00 0.15 10 1 -0.01 0.13 -0.01 0.02 0.00 -0.07 0.11 -0.12 0.14 11 6 0.05 0.08 -0.05 0.01 -0.05 -0.04 0.10 -0.02 0.11 12 6 0.13 0.11 0.07 0.11 -0.02 0.12 0.08 -0.08 0.02 13 1 0.17 0.36 0.10 0.16 0.27 0.16 0.00 -0.11 0.04 14 6 0.06 0.01 -0.02 0.04 -0.12 0.01 0.03 -0.13 -0.02 15 1 0.07 0.00 -0.02 0.03 -0.14 -0.01 0.04 -0.21 -0.03 16 6 0.05 0.00 -0.02 0.01 -0.10 0.01 -0.08 -0.09 0.01 17 1 0.08 -0.02 -0.03 0.04 -0.11 0.00 -0.01 -0.11 -0.01 18 6 -0.01 -0.01 0.04 -0.06 -0.09 0.06 0.10 -0.02 0.00 19 1 0.05 0.00 0.01 -0.22 -0.12 0.15 0.29 -0.08 0.03 20 1 -0.03 0.00 0.13 -0.04 -0.21 -0.02 0.08 0.19 0.08 21 6 -0.10 -0.06 -0.01 0.00 0.06 0.10 0.04 -0.01 -0.06 22 1 -0.14 -0.08 0.02 0.03 0.05 0.09 -0.01 0.03 -0.07 23 8 -0.01 0.04 -0.12 0.01 -0.03 -0.05 0.03 -0.04 -0.07 24 1 0.03 -0.02 -0.04 -0.08 -0.10 -0.03 0.23 -0.14 0.11 25 1 -0.07 0.07 -0.13 -0.02 0.12 -0.01 0.07 -0.01 -0.07 26 8 0.00 0.00 0.09 -0.07 0.00 0.04 -0.03 0.09 -0.06 27 6 -0.01 -0.07 -0.03 -0.03 -0.02 0.00 -0.06 -0.03 -0.01 28 1 -0.22 -0.14 0.03 -0.08 -0.06 0.05 -0.14 0.03 -0.09 29 1 0.06 -0.22 -0.20 0.02 -0.09 -0.03 -0.01 -0.06 0.05 30 1 0.07 -0.01 -0.03 -0.06 0.02 0.02 -0.07 -0.15 -0.04 31 6 0.04 -0.11 -0.01 0.04 0.12 -0.01 0.04 -0.03 0.04 32 1 -0.01 -0.25 -0.12 0.08 0.24 -0.07 -0.01 -0.17 0.06 33 1 0.13 -0.09 0.03 -0.11 0.09 -0.07 0.20 0.02 0.13 34 1 0.16 -0.12 0.03 0.10 0.16 0.01 0.00 -0.09 0.03 35 8 -0.03 0.11 0.01 -0.07 -0.10 0.03 -0.11 0.06 -0.05 36 1 0.02 0.12 -0.05 0.01 -0.05 -0.04 -0.22 -0.14 -0.11 37 17 0.05 -0.12 0.08 0.01 0.03 -0.06 0.00 0.06 -0.03 38 1 0.21 -0.01 0.28 0.22 -0.15 0.37 0.15 -0.07 -0.04 39 35 -0.02 0.01 -0.02 -0.02 0.02 -0.02 0.00 0.01 0.00 40 8 -0.02 0.01 -0.01 0.00 0.02 -0.01 -0.05 0.00 0.04 41 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.02 42 1 0.02 0.00 0.01 -0.01 0.00 0.01 0.02 0.04 0.04 43 1 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 -0.02 44 1 0.00 0.01 0.01 -0.01 0.02 0.02 -0.02 0.02 0.02 28 29 30 A A A Frequencies -- 415.0717 436.4669 450.1989 Red. masses -- 3.5323 2.7431 4.9679 Frc consts -- 0.3585 0.3079 0.5932 IR Inten -- 1.0265 2.8004 35.7217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.03 -0.04 -0.01 0.00 -0.05 -0.04 -0.07 2 6 -0.04 -0.08 -0.01 -0.11 0.13 -0.04 -0.10 -0.04 -0.02 3 1 -0.10 0.02 -0.06 -0.24 0.42 -0.17 -0.18 -0.10 -0.03 4 1 0.01 -0.15 -0.10 -0.01 -0.04 -0.30 -0.06 0.00 0.03 5 6 -0.05 -0.08 0.08 -0.08 0.12 0.10 -0.06 0.01 0.01 6 1 -0.06 -0.10 0.08 -0.13 0.16 0.08 -0.10 0.05 -0.02 7 6 0.03 0.06 -0.09 0.10 0.01 -0.01 -0.11 0.05 0.01 8 1 0.14 0.19 -0.07 0.15 0.05 -0.01 -0.15 0.10 0.03 9 6 -0.01 0.12 -0.14 0.04 -0.06 -0.04 -0.07 -0.07 -0.03 10 1 0.01 0.25 -0.13 0.07 -0.05 -0.04 -0.10 -0.07 -0.03 11 6 -0.04 0.05 -0.02 -0.02 -0.06 0.02 0.00 -0.02 -0.04 12 6 0.07 -0.04 0.04 -0.09 -0.04 0.00 0.03 0.03 0.00 13 1 0.11 0.06 0.04 -0.11 -0.15 -0.01 0.07 0.07 0.00 14 6 0.00 -0.10 0.01 -0.05 0.02 0.02 0.08 0.05 0.02 15 1 0.00 -0.15 0.00 -0.07 0.05 0.02 0.06 0.06 0.01 16 6 -0.05 -0.06 0.01 -0.02 0.01 0.00 0.11 0.02 0.10 17 1 -0.14 -0.05 0.03 -0.02 0.02 0.00 0.13 0.03 0.09 18 6 0.13 0.00 -0.04 0.02 0.03 -0.01 -0.03 -0.08 0.03 19 1 0.38 -0.05 -0.04 0.16 0.03 -0.05 -0.20 0.00 -0.04 20 1 0.10 0.25 0.09 0.00 0.13 0.09 -0.04 -0.32 0.06 21 6 0.05 -0.04 -0.10 -0.04 -0.03 -0.06 -0.09 -0.03 -0.02 22 1 0.03 0.03 -0.13 -0.06 -0.01 -0.06 -0.14 0.05 -0.05 23 8 -0.01 -0.01 0.15 -0.02 -0.03 0.01 0.24 0.00 0.09 24 1 -0.19 0.14 -0.02 -0.05 -0.05 0.02 -0.06 0.05 -0.04 25 1 0.05 -0.24 0.12 0.02 -0.01 0.03 -0.08 -0.02 -0.09 26 8 -0.02 -0.06 0.07 0.04 0.04 0.01 0.25 0.04 0.04 27 6 0.00 0.01 0.00 0.10 -0.06 -0.02 -0.13 0.13 0.04 28 1 -0.02 -0.05 0.09 0.01 -0.06 -0.03 0.03 0.13 0.06 29 1 0.05 -0.05 -0.02 0.15 -0.12 -0.04 -0.19 0.22 0.14 30 1 -0.08 0.11 0.05 0.12 -0.10 -0.03 -0.21 0.16 0.06 31 6 -0.02 -0.05 -0.04 0.11 0.03 0.03 0.02 -0.08 0.01 32 1 -0.02 -0.04 -0.12 0.04 -0.16 -0.11 -0.05 -0.28 -0.03 33 1 -0.07 -0.08 -0.11 0.24 0.03 0.01 0.19 -0.06 0.06 34 1 0.08 0.02 -0.01 0.27 0.11 0.08 0.06 -0.10 0.02 35 8 0.00 0.07 0.05 -0.03 -0.11 0.01 -0.03 -0.09 0.00 36 1 0.00 0.14 0.12 0.01 -0.09 -0.04 -0.04 -0.07 0.04 37 17 -0.03 0.09 -0.04 0.01 0.01 0.01 0.01 0.06 -0.04 38 1 0.14 -0.08 0.10 -0.16 0.01 -0.08 0.00 0.01 0.06 39 35 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.02 40 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 41 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.03 0.02 0.01 43 1 -0.01 0.03 0.02 0.00 0.00 0.00 0.01 -0.02 -0.03 44 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 492.7494 508.9823 527.5281 Red. masses -- 3.0168 3.4715 2.6146 Frc consts -- 0.4316 0.5299 0.4287 IR Inten -- 18.1676 9.9508 9.1197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.07 0.09 0.04 0.05 -0.04 -0.07 0.01 2 6 -0.01 0.12 0.02 -0.01 0.09 0.01 0.00 -0.07 -0.02 3 1 0.03 0.36 -0.03 0.03 0.24 -0.02 0.10 -0.36 0.09 4 1 0.11 0.00 -0.17 0.02 0.01 -0.13 -0.22 0.08 0.20 5 6 -0.05 -0.02 -0.04 -0.08 0.00 -0.08 0.06 0.08 -0.11 6 1 -0.12 -0.01 -0.07 -0.16 -0.04 -0.10 0.11 0.02 -0.08 7 6 -0.06 -0.05 0.06 0.06 -0.01 0.11 0.05 0.02 0.14 8 1 -0.11 -0.09 0.05 0.11 -0.05 0.09 0.11 0.00 0.12 9 6 -0.07 -0.05 0.03 -0.07 0.06 0.00 -0.05 -0.03 -0.04 10 1 -0.16 -0.09 0.03 -0.21 0.08 0.01 -0.22 -0.05 -0.03 11 6 -0.03 0.01 -0.05 -0.07 -0.03 -0.09 -0.05 0.02 -0.10 12 6 0.02 0.03 0.00 -0.06 -0.02 0.04 0.00 0.07 -0.02 13 1 0.03 0.31 0.04 0.05 -0.01 0.01 0.06 0.32 0.00 14 6 -0.05 -0.09 -0.13 -0.03 0.00 0.14 -0.02 0.01 -0.08 15 1 0.00 -0.09 -0.08 -0.07 0.02 0.10 0.00 0.00 -0.05 16 6 -0.08 -0.09 -0.14 0.06 -0.02 0.13 0.00 -0.02 -0.04 17 1 -0.18 -0.14 -0.11 0.17 0.01 0.10 -0.10 -0.06 -0.01 18 6 0.04 0.01 -0.02 0.06 -0.10 0.01 -0.02 -0.01 0.01 19 1 0.26 -0.09 0.05 -0.15 -0.03 -0.01 0.02 -0.03 0.02 20 1 0.02 0.26 0.05 0.09 -0.26 -0.12 -0.03 0.00 0.06 21 6 0.02 0.01 -0.01 0.13 0.00 0.03 -0.05 -0.01 0.00 22 1 0.08 -0.03 -0.01 0.18 -0.01 0.01 -0.07 0.02 -0.01 23 8 -0.03 0.02 0.01 0.04 -0.05 -0.05 0.02 -0.01 0.10 24 1 -0.02 0.05 -0.06 -0.11 -0.07 -0.08 -0.11 0.13 -0.11 25 1 0.08 0.14 0.09 0.17 0.09 0.06 -0.09 -0.15 0.03 26 8 0.15 0.00 -0.01 0.01 0.04 0.00 -0.08 0.10 0.03 27 6 -0.02 0.04 0.01 0.12 -0.04 -0.02 0.08 -0.05 -0.02 28 1 0.10 0.08 -0.02 0.01 0.02 -0.12 -0.13 0.01 -0.13 29 1 -0.14 0.18 0.03 0.06 -0.02 -0.13 0.07 -0.09 -0.16 30 1 0.04 0.05 0.00 0.32 -0.13 -0.08 0.30 -0.17 -0.10 31 6 -0.07 -0.06 -0.02 -0.11 -0.10 -0.04 0.04 0.02 0.03 32 1 -0.09 -0.10 0.05 -0.13 -0.15 0.04 0.02 -0.04 0.09 33 1 -0.02 -0.05 0.01 -0.03 -0.05 0.05 0.13 0.09 0.17 34 1 -0.15 -0.09 -0.05 -0.22 -0.19 -0.07 -0.06 -0.13 0.01 35 8 0.03 -0.04 -0.01 -0.02 0.10 0.00 0.00 -0.06 0.00 36 1 0.03 0.00 0.02 -0.06 0.08 0.04 0.05 0.01 0.02 37 17 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 0.02 -0.01 38 1 0.17 -0.10 0.22 -0.14 -0.03 0.08 0.06 -0.05 0.20 39 35 0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.00 0.01 40 8 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.00 -0.01 41 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.02 -0.02 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.01 43 1 -0.01 0.03 0.03 0.01 -0.02 -0.03 0.00 0.01 0.01 44 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 557.8260 566.9914 588.5783 Red. masses -- 3.6735 4.5505 2.9301 Frc consts -- 0.6735 0.8619 0.5981 IR Inten -- 8.3819 38.5903 7.9715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.09 0.03 0.03 -0.13 0.00 0.14 -0.07 2 6 0.03 0.07 0.02 -0.01 0.01 -0.01 0.07 0.05 0.00 3 1 0.05 -0.11 0.07 -0.14 -0.13 -0.02 0.17 -0.21 0.11 4 1 0.07 0.18 0.20 0.06 0.08 0.12 0.07 0.20 0.25 5 6 0.07 -0.01 0.02 -0.01 -0.02 0.09 0.03 -0.04 -0.08 6 1 0.10 0.03 0.03 0.00 0.02 0.08 0.04 -0.16 -0.06 7 6 -0.04 -0.13 0.04 0.02 -0.04 -0.06 0.06 0.13 -0.01 8 1 -0.07 -0.21 0.02 0.05 -0.06 -0.07 0.13 0.29 0.02 9 6 -0.09 -0.03 0.02 -0.02 0.07 0.02 0.06 -0.01 -0.11 10 1 -0.19 -0.06 0.03 0.03 0.11 0.02 0.16 0.01 -0.11 11 6 -0.07 0.10 -0.01 -0.04 0.02 0.06 -0.02 0.00 0.08 12 6 0.02 -0.01 0.02 -0.19 0.05 0.01 -0.06 -0.09 0.06 13 1 0.13 -0.09 -0.02 -0.35 0.13 0.06 -0.13 -0.32 0.04 14 6 -0.01 -0.08 0.18 -0.17 0.01 -0.19 -0.05 -0.05 0.05 15 1 -0.04 -0.12 0.14 -0.17 0.14 -0.14 -0.09 0.04 0.05 16 6 0.03 -0.05 0.11 -0.01 -0.14 -0.06 -0.03 -0.03 -0.04 17 1 0.06 0.02 0.10 0.00 -0.32 -0.05 -0.03 -0.02 -0.05 18 6 0.05 -0.09 0.00 0.00 -0.16 0.07 0.00 0.00 -0.01 19 1 0.34 -0.06 -0.12 -0.09 -0.20 0.15 0.12 -0.04 0.01 20 1 -0.01 0.07 0.29 0.00 -0.24 0.06 -0.02 0.11 0.05 21 6 -0.12 -0.08 -0.15 -0.03 -0.01 0.04 -0.04 0.02 -0.03 22 1 -0.10 -0.05 -0.19 -0.07 0.03 0.02 -0.01 -0.01 -0.02 23 8 -0.03 0.11 0.01 0.21 0.03 -0.01 0.06 0.07 0.00 24 1 -0.11 0.14 -0.01 -0.05 -0.04 0.07 -0.14 -0.02 0.10 25 1 0.01 0.06 -0.03 -0.01 0.08 -0.18 -0.02 0.16 -0.09 26 8 -0.01 -0.06 -0.04 -0.05 -0.07 -0.03 0.01 0.05 0.11 27 6 0.04 -0.02 0.00 0.07 -0.03 0.00 -0.02 0.02 0.00 28 1 0.18 0.02 -0.03 0.15 -0.04 0.03 -0.19 -0.02 0.02 29 1 -0.12 0.14 -0.03 0.04 0.01 0.02 0.14 -0.15 -0.01 30 1 0.16 0.01 -0.02 0.04 0.02 0.01 -0.09 -0.02 0.00 31 6 0.06 0.08 0.04 0.03 0.03 0.01 -0.07 -0.07 -0.04 32 1 0.10 0.19 0.04 0.04 0.08 -0.08 -0.06 -0.04 0.07 33 1 -0.03 0.05 -0.03 -0.05 -0.02 -0.10 -0.07 -0.02 0.07 34 1 0.07 0.13 0.03 0.14 0.15 0.03 -0.21 -0.21 -0.08 35 8 0.07 -0.01 -0.01 0.01 0.13 0.01 -0.02 -0.10 0.02 36 1 0.08 0.07 0.06 -0.05 0.09 0.04 0.04 -0.03 0.01 37 17 0.02 0.01 0.00 0.01 0.02 -0.02 0.01 -0.03 0.01 38 1 0.07 0.02 -0.06 -0.10 0.01 0.04 -0.07 0.01 -0.17 39 35 -0.01 0.00 -0.03 0.02 0.00 0.04 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 639.4632 653.2865 744.4730 Red. masses -- 4.7539 3.1839 4.2209 Frc consts -- 1.1453 0.8006 1.3783 IR Inten -- 9.2821 12.1389 19.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.08 -0.02 -0.15 -0.03 -0.03 0.05 2 6 0.00 -0.03 0.00 -0.07 -0.06 -0.07 -0.01 -0.06 0.00 3 1 0.01 0.00 -0.01 -0.29 -0.25 -0.09 -0.01 0.03 -0.02 4 1 -0.01 -0.05 -0.03 -0.10 0.03 0.07 -0.02 -0.11 -0.08 5 6 -0.01 0.00 -0.01 -0.08 0.06 0.04 0.00 0.00 0.01 6 1 -0.01 -0.02 -0.01 -0.07 0.11 0.04 0.01 0.02 0.01 7 6 0.02 0.07 -0.04 -0.02 -0.04 0.02 0.01 0.02 -0.01 8 1 -0.03 0.12 -0.02 0.01 -0.06 0.01 -0.07 -0.02 -0.01 9 6 0.11 -0.06 0.01 -0.06 -0.03 -0.03 0.07 -0.02 0.06 10 1 0.24 -0.12 0.00 -0.09 -0.06 -0.03 0.06 -0.02 0.06 11 6 0.08 0.13 0.04 -0.06 0.12 0.05 0.09 0.02 -0.10 12 6 -0.05 0.23 -0.10 0.04 -0.02 0.02 -0.03 0.12 -0.05 13 1 -0.10 0.31 -0.07 0.04 -0.16 0.00 0.23 0.11 -0.12 14 6 -0.14 0.06 -0.01 -0.01 -0.09 0.05 -0.20 -0.05 0.32 15 1 -0.10 -0.09 -0.02 -0.01 -0.06 0.06 -0.12 0.11 0.46 16 6 0.04 -0.08 0.15 -0.01 -0.02 -0.05 0.00 -0.08 -0.21 17 1 0.06 -0.18 0.16 -0.05 -0.01 -0.04 -0.01 0.09 -0.23 18 6 0.10 -0.20 0.06 0.03 0.04 0.02 -0.02 0.00 -0.04 19 1 -0.02 -0.13 -0.01 -0.32 -0.01 0.18 0.16 -0.17 0.13 20 1 0.11 -0.31 0.05 0.11 -0.09 -0.35 -0.03 0.19 0.03 21 6 0.08 -0.06 -0.03 0.17 0.14 0.11 -0.02 0.07 0.05 22 1 0.12 -0.03 -0.07 0.07 0.11 0.19 -0.02 0.07 0.06 23 8 -0.21 0.04 -0.06 -0.05 0.11 0.02 0.12 -0.04 0.03 24 1 0.23 0.14 0.02 -0.16 0.15 0.05 0.29 0.09 -0.13 25 1 0.07 -0.11 0.09 -0.02 -0.15 -0.14 -0.10 0.03 -0.01 26 8 0.03 0.03 0.03 0.02 0.01 -0.01 -0.01 0.00 -0.02 27 6 -0.07 0.03 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 28 1 -0.14 -0.01 0.04 0.05 0.01 -0.02 -0.07 0.00 0.02 29 1 0.07 -0.09 0.06 -0.05 0.05 -0.03 0.04 -0.05 0.04 30 1 -0.22 0.03 0.03 0.10 -0.01 -0.01 -0.11 0.01 0.01 31 6 -0.02 -0.03 -0.02 0.01 0.01 0.01 0.01 0.00 0.01 32 1 -0.04 -0.06 -0.01 -0.04 -0.13 -0.12 0.00 -0.01 -0.02 33 1 0.01 -0.01 0.02 0.10 0.01 0.00 0.01 -0.01 -0.02 34 1 -0.04 -0.06 -0.02 0.15 0.05 0.05 0.05 0.03 0.02 35 8 0.02 -0.13 -0.01 0.04 -0.07 -0.01 -0.01 0.02 0.00 36 1 0.06 -0.12 -0.06 0.08 0.05 0.06 -0.05 -0.10 -0.08 37 17 0.00 0.03 -0.02 -0.01 -0.04 0.01 0.00 -0.01 0.00 38 1 0.05 0.18 -0.02 0.15 0.03 -0.14 -0.08 0.09 0.04 39 35 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 40 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 805.3692 851.7058 857.3280 Red. masses -- 2.4491 2.5475 3.5375 Frc consts -- 0.9359 1.0888 1.5319 IR Inten -- 20.7695 6.7014 75.2613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.08 0.04 -0.04 -0.01 -0.18 0.03 0.12 2 6 -0.01 0.05 -0.05 -0.06 0.14 -0.07 -0.09 -0.08 0.01 3 1 -0.03 -0.18 0.00 -0.02 -0.19 0.04 0.08 0.14 0.01 4 1 0.01 0.19 0.17 -0.29 0.29 0.17 -0.16 -0.17 -0.16 5 6 0.00 -0.01 0.01 0.01 0.06 -0.08 0.02 0.01 -0.09 6 1 0.05 -0.03 0.03 -0.01 -0.16 -0.05 -0.03 -0.11 -0.09 7 6 0.01 0.02 -0.04 -0.05 -0.09 -0.09 -0.03 -0.05 -0.02 8 1 -0.08 0.03 -0.02 -0.14 0.05 -0.03 -0.03 0.03 0.00 9 6 0.05 -0.01 0.06 0.01 0.00 -0.01 -0.02 0.01 -0.04 10 1 0.06 0.01 0.06 0.08 0.06 -0.01 0.01 0.04 -0.04 11 6 0.02 -0.11 -0.07 0.02 -0.02 0.00 0.01 0.02 0.04 12 6 -0.06 -0.06 -0.08 0.02 0.02 -0.01 0.01 0.04 0.05 13 1 0.04 0.42 -0.02 0.05 0.00 -0.02 -0.10 -0.20 0.04 14 6 -0.06 -0.06 -0.01 -0.01 0.02 0.03 0.03 0.03 -0.04 15 1 -0.04 -0.22 -0.05 0.01 0.05 0.06 0.01 -0.03 -0.08 16 6 0.03 0.03 0.11 -0.01 0.00 -0.05 -0.02 -0.03 0.05 17 1 -0.05 0.06 0.14 -0.04 0.00 -0.04 0.01 -0.03 0.04 18 6 0.06 0.06 -0.04 -0.03 0.01 0.03 0.16 -0.09 -0.10 19 1 -0.17 0.15 -0.10 -0.04 -0.01 0.06 0.07 -0.12 -0.05 20 1 0.09 -0.11 -0.18 -0.01 0.03 -0.05 0.16 -0.12 -0.08 21 6 0.02 0.12 -0.05 0.03 -0.09 0.05 0.01 0.24 -0.04 22 1 -0.02 0.11 -0.02 -0.02 -0.09 0.08 0.07 0.28 -0.10 23 8 -0.02 -0.01 0.10 -0.03 -0.03 0.01 0.06 -0.03 -0.04 24 1 0.20 0.02 -0.10 0.06 -0.01 -0.01 -0.09 -0.09 0.06 25 1 -0.10 -0.02 -0.04 0.06 -0.10 0.03 -0.25 0.18 0.01 26 8 0.00 -0.02 0.02 0.01 -0.06 0.17 -0.02 -0.02 0.07 27 6 0.01 0.00 -0.01 0.02 -0.06 -0.05 0.01 -0.03 -0.01 28 1 0.03 -0.04 0.05 0.45 -0.16 0.14 0.19 -0.05 0.03 29 1 0.09 -0.05 0.06 -0.08 0.11 0.12 -0.08 0.08 0.02 30 1 -0.14 0.03 0.02 -0.17 0.19 0.06 0.01 0.06 0.02 31 6 0.00 0.00 0.00 0.03 0.04 -0.03 0.07 0.08 0.01 32 1 0.01 0.01 -0.03 0.01 -0.01 0.14 0.05 0.03 0.17 33 1 -0.02 -0.02 -0.03 0.13 0.15 0.22 0.18 0.18 0.24 34 1 0.04 0.03 0.01 -0.17 -0.19 -0.06 -0.10 -0.13 -0.02 35 8 -0.01 0.03 0.00 0.00 0.04 0.01 0.00 0.01 0.00 36 1 -0.05 -0.10 -0.08 -0.02 0.02 0.01 0.01 0.07 0.05 37 17 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.05 0.01 38 1 -0.02 -0.29 0.40 -0.03 0.04 -0.01 -0.03 0.16 -0.19 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 43 44 45 A A A Frequencies -- 891.8753 900.4024 936.7616 Red. masses -- 2.3708 2.0534 1.7479 Frc consts -- 1.1111 0.9809 0.9037 IR Inten -- 2.0985 4.6390 11.8004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 0.02 0.01 0.03 -0.01 -0.03 -0.04 2 6 0.03 0.03 -0.08 0.06 -0.10 0.02 -0.09 0.07 0.04 3 1 0.03 -0.24 0.00 0.10 0.04 0.00 -0.20 0.10 -0.01 4 1 0.00 0.19 0.18 0.11 -0.16 -0.08 -0.08 0.03 -0.03 5 6 -0.02 0.01 0.05 -0.03 0.04 0.01 0.07 -0.07 0.00 6 1 0.14 0.08 0.09 0.02 0.06 0.03 -0.11 -0.11 -0.06 7 6 0.00 0.01 0.00 -0.04 0.05 -0.08 0.02 0.08 0.00 8 1 -0.02 -0.01 0.00 -0.30 0.11 -0.02 -0.14 0.06 0.02 9 6 0.00 -0.01 0.02 -0.08 -0.04 0.09 -0.05 -0.03 0.06 10 1 -0.05 0.01 0.02 -0.10 -0.09 0.09 -0.13 -0.07 0.07 11 6 0.01 -0.09 -0.05 -0.07 0.02 0.01 -0.05 0.01 -0.01 12 6 0.02 0.04 0.02 -0.01 0.00 -0.02 0.02 0.03 0.01 13 1 0.08 -0.11 -0.02 0.00 0.09 -0.01 0.05 -0.05 -0.02 14 6 0.15 0.14 0.02 0.05 -0.03 0.00 0.05 0.01 0.01 15 1 0.14 0.12 0.01 0.06 -0.07 0.00 0.06 0.00 0.02 16 6 -0.10 -0.03 -0.03 0.02 0.01 0.01 -0.03 -0.01 -0.03 17 1 -0.28 0.03 0.02 0.08 0.05 -0.01 -0.09 -0.02 -0.01 18 6 0.01 -0.15 -0.01 -0.04 -0.01 -0.01 0.04 -0.01 0.02 19 1 0.26 -0.31 0.13 0.12 -0.02 -0.03 -0.10 -0.03 0.09 20 1 -0.01 0.16 0.08 -0.07 0.09 0.12 0.07 -0.07 -0.12 21 6 0.03 0.04 0.05 -0.01 0.01 -0.01 0.00 0.00 0.01 22 1 0.10 0.08 -0.02 0.08 -0.01 -0.04 -0.12 0.03 0.05 23 8 -0.05 -0.01 0.06 0.02 0.04 -0.02 -0.01 -0.01 0.01 24 1 0.00 -0.07 -0.04 -0.02 0.02 0.01 -0.08 0.00 0.00 25 1 -0.13 -0.03 -0.03 -0.01 0.06 -0.02 0.03 -0.04 -0.01 26 8 0.01 0.01 -0.02 -0.02 0.06 0.03 0.00 -0.01 -0.03 27 6 0.01 0.00 0.00 0.13 -0.04 -0.07 0.06 0.04 -0.02 28 1 -0.01 0.00 0.00 0.31 -0.22 0.19 -0.14 -0.04 0.07 29 1 0.03 -0.02 0.00 0.37 -0.19 0.22 0.35 -0.23 0.10 30 1 0.00 -0.01 0.00 -0.33 0.11 0.07 -0.22 -0.03 0.01 31 6 -0.05 -0.03 0.01 -0.05 0.00 -0.02 0.08 -0.04 0.00 32 1 -0.07 -0.09 -0.20 -0.13 -0.21 -0.14 0.23 0.38 0.30 33 1 -0.05 -0.11 -0.16 0.12 0.03 0.03 -0.25 -0.07 -0.05 34 1 0.18 0.14 0.07 0.07 -0.04 0.03 -0.25 -0.02 -0.11 35 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 36 1 -0.02 -0.03 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.02 37 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.38 0.15 -0.01 0.05 -0.04 0.04 -0.04 0.07 -0.06 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.01 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 0.00 0.00 46 47 48 A A A Frequencies -- 941.1795 953.8604 974.0316 Red. masses -- 1.9873 2.8262 2.1735 Frc consts -- 1.0372 1.5150 1.2149 IR Inten -- 8.2822 30.2568 12.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.06 0.13 -0.08 -0.10 -0.03 0.10 -0.11 2 6 -0.03 -0.10 0.05 0.07 0.04 0.08 0.08 -0.05 0.06 3 1 -0.17 0.14 -0.07 -0.11 0.15 -0.01 0.02 0.14 -0.01 4 1 0.13 -0.22 -0.15 0.19 -0.02 -0.02 0.42 -0.10 -0.01 5 6 -0.03 -0.02 -0.04 -0.01 0.03 0.02 -0.04 -0.01 0.00 6 1 -0.27 -0.11 -0.12 -0.21 0.00 -0.05 -0.16 -0.01 -0.04 7 6 0.03 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.00 8 1 0.02 -0.05 0.00 0.10 0.00 -0.02 -0.01 0.00 0.00 9 6 0.06 0.00 0.01 -0.01 0.01 -0.03 -0.02 0.00 -0.01 10 1 0.05 0.01 0.01 0.06 0.03 -0.03 -0.03 0.02 -0.01 11 6 0.00 -0.01 -0.05 0.00 -0.05 0.05 0.01 -0.05 0.01 12 6 -0.06 -0.09 0.00 0.00 0.10 -0.04 0.07 0.07 0.01 13 1 0.05 0.13 0.00 -0.06 0.06 -0.03 0.07 -0.13 -0.03 14 6 0.07 0.04 0.01 0.03 0.00 0.03 -0.03 0.02 0.01 15 1 0.02 0.17 0.01 0.12 -0.27 0.02 0.02 -0.10 0.01 16 6 -0.03 0.00 0.00 0.00 -0.03 0.01 -0.04 0.00 -0.03 17 1 -0.08 0.04 0.01 0.00 -0.04 0.01 -0.28 -0.04 0.04 18 6 -0.05 -0.05 0.02 -0.11 0.00 0.07 0.10 0.03 0.00 19 1 0.14 -0.13 0.06 0.00 -0.09 0.16 -0.23 0.11 -0.01 20 1 -0.06 0.16 0.08 -0.17 0.04 0.32 0.17 -0.21 -0.28 21 6 0.04 -0.03 0.02 -0.04 0.19 -0.15 -0.05 -0.09 0.03 22 1 0.11 -0.04 -0.01 -0.13 0.29 -0.19 -0.19 -0.15 0.15 23 8 -0.02 0.10 0.02 -0.01 -0.06 0.05 -0.03 -0.09 0.07 24 1 0.08 0.12 -0.07 -0.03 -0.09 0.05 -0.04 -0.10 0.02 25 1 0.07 0.07 -0.06 0.25 -0.24 0.05 -0.05 0.10 -0.12 26 8 -0.01 -0.03 0.00 -0.01 0.02 0.01 -0.01 0.02 -0.01 27 6 -0.04 0.03 0.00 -0.01 -0.03 0.01 0.01 -0.02 0.00 28 1 -0.10 0.04 -0.02 0.10 0.00 -0.02 0.06 -0.01 0.00 29 1 -0.02 0.00 -0.02 -0.13 0.09 -0.04 -0.01 0.01 0.00 30 1 -0.04 -0.01 -0.01 0.11 0.01 0.00 0.04 0.00 0.00 31 6 0.06 0.09 -0.02 0.00 -0.01 -0.05 -0.01 0.07 -0.02 32 1 0.04 0.02 0.22 0.00 0.02 0.12 -0.08 -0.15 0.01 33 1 0.20 0.23 0.30 -0.01 0.05 0.09 0.21 0.16 0.19 34 1 -0.17 -0.20 -0.06 -0.19 -0.15 -0.09 -0.01 -0.13 0.00 35 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 36 1 -0.01 -0.07 -0.06 0.00 0.04 0.03 -0.01 0.02 0.01 37 17 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.02 0.00 38 1 -0.22 -0.17 0.25 -0.07 0.13 -0.05 -0.01 0.17 -0.15 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 978.6051 1007.8423 1021.5091 Red. masses -- 2.0344 1.9290 2.3445 Frc consts -- 1.1479 1.1544 1.4414 IR Inten -- 23.6493 28.6355 47.4339 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.01 -0.02 0.00 -0.04 -0.03 -0.12 0.06 2 6 0.04 0.01 0.03 -0.01 -0.02 0.06 0.05 0.05 0.03 3 1 0.07 0.04 0.03 -0.08 0.13 -0.01 0.21 0.06 0.08 4 1 0.07 0.00 0.01 0.02 -0.11 -0.08 0.05 0.05 0.03 5 6 0.00 0.03 0.01 0.06 0.01 0.03 0.00 0.03 0.00 6 1 0.02 0.05 0.01 0.01 0.09 0.00 0.06 0.02 0.02 7 6 -0.01 -0.02 0.01 -0.07 0.02 0.00 0.04 -0.02 -0.01 8 1 -0.15 -0.05 0.03 0.02 0.10 0.00 0.08 -0.04 -0.03 9 6 0.03 0.00 0.03 -0.01 0.05 -0.04 0.02 -0.01 0.02 10 1 -0.09 0.01 0.03 0.13 0.02 -0.04 0.07 -0.01 0.02 11 6 0.04 0.04 -0.11 0.05 0.04 0.05 -0.04 0.02 0.00 12 6 0.07 -0.12 0.09 -0.04 -0.07 -0.05 -0.11 0.01 -0.01 13 1 0.25 -0.24 0.01 0.01 0.19 -0.01 -0.13 0.13 0.01 14 6 -0.08 0.08 -0.03 0.03 0.03 0.03 0.14 -0.07 0.04 15 1 -0.24 0.56 -0.02 0.03 0.17 0.08 0.24 -0.22 0.08 16 6 -0.06 0.00 0.00 -0.03 0.02 -0.02 -0.05 -0.01 -0.07 17 1 -0.12 -0.21 0.04 -0.09 0.10 -0.01 -0.06 -0.02 -0.07 18 6 0.04 0.00 0.07 0.05 -0.03 -0.02 0.12 0.02 0.03 19 1 -0.21 0.04 0.08 -0.01 -0.06 0.04 -0.27 0.01 0.15 20 1 0.05 -0.27 0.05 0.07 -0.03 -0.10 0.17 -0.28 -0.22 21 6 -0.03 0.05 -0.11 -0.03 -0.01 0.04 -0.06 -0.01 -0.04 22 1 -0.14 0.09 -0.08 -0.11 0.00 0.08 -0.34 0.00 0.10 23 8 -0.01 0.03 0.00 -0.01 0.00 0.00 0.02 0.10 -0.05 24 1 0.06 0.12 -0.11 0.24 0.09 0.02 -0.01 0.05 -0.01 25 1 0.11 -0.13 0.09 -0.04 0.04 -0.08 0.04 -0.14 0.11 26 8 0.00 0.01 0.01 -0.02 0.11 0.00 0.00 -0.03 0.01 27 6 0.00 0.00 -0.03 0.01 -0.11 0.00 -0.03 0.02 0.01 28 1 0.07 -0.06 0.06 0.42 -0.07 0.00 -0.10 0.04 -0.03 29 1 0.06 -0.02 0.07 -0.28 0.21 -0.01 -0.02 0.00 -0.03 30 1 -0.15 0.06 0.02 0.21 0.09 0.02 0.00 -0.02 -0.01 31 6 -0.03 -0.01 -0.01 0.01 -0.09 -0.01 -0.04 0.02 -0.01 32 1 -0.05 -0.06 -0.06 0.10 0.18 0.06 -0.09 -0.14 -0.10 33 1 0.01 -0.02 -0.02 -0.25 -0.17 -0.17 0.09 0.03 0.02 34 1 0.02 0.00 0.01 -0.11 0.05 -0.06 0.06 -0.02 0.03 35 8 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 0.00 0.00 36 1 -0.02 -0.08 -0.06 0.02 0.08 0.09 0.00 -0.05 -0.04 37 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 -0.06 -0.03 -0.04 -0.18 0.21 -0.37 -0.01 0.18 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 44 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 52 53 54 A A A Frequencies -- 1030.0626 1060.2786 1072.1599 Red. masses -- 2.4669 2.6445 2.8505 Frc consts -- 1.5422 1.7516 1.9306 IR Inten -- 235.2431 203.8280 28.0818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.03 -0.03 -0.15 0.01 0.03 0.02 -0.08 2 6 -0.07 -0.08 0.00 0.10 0.06 0.03 0.01 -0.01 0.05 3 1 -0.08 0.01 -0.03 -0.04 -0.03 0.01 -0.10 0.13 -0.02 4 1 -0.13 -0.15 -0.11 0.28 0.12 0.12 -0.04 -0.09 -0.09 5 6 0.03 -0.01 -0.01 -0.04 0.02 0.07 0.06 0.08 0.00 6 1 0.08 0.05 0.00 -0.28 -0.01 -0.02 0.07 0.18 -0.01 7 6 -0.04 0.01 0.02 0.00 0.01 -0.01 0.07 -0.11 0.03 8 1 -0.07 0.04 0.04 0.01 -0.01 -0.01 -0.11 -0.17 0.05 9 6 0.07 -0.01 -0.01 0.04 -0.02 0.02 0.15 -0.06 0.00 10 1 0.00 0.07 -0.01 0.01 0.04 0.03 0.02 0.00 0.01 11 6 0.02 -0.15 -0.09 -0.04 -0.11 -0.04 -0.07 0.16 -0.08 12 6 0.01 0.09 0.07 0.06 0.00 0.00 -0.06 0.01 0.07 13 1 -0.01 -0.24 0.02 0.06 -0.07 -0.02 -0.09 -0.10 0.06 14 6 -0.02 -0.05 -0.01 -0.09 0.00 -0.03 0.05 -0.04 -0.04 15 1 0.01 -0.34 -0.08 -0.11 -0.10 -0.08 -0.06 -0.16 -0.19 16 6 0.02 -0.04 0.00 0.03 0.06 0.02 0.04 -0.01 0.03 17 1 -0.06 -0.24 0.04 0.08 0.24 -0.01 0.05 0.10 0.02 18 6 -0.03 0.06 0.06 0.03 -0.08 -0.10 -0.01 0.00 -0.08 19 1 -0.13 0.13 0.00 0.22 -0.10 -0.12 0.10 0.00 -0.10 20 1 -0.01 -0.06 -0.01 0.01 0.10 0.01 -0.01 0.15 -0.08 21 6 0.05 -0.04 -0.06 -0.04 0.01 0.13 -0.04 0.01 0.07 22 1 0.13 -0.14 -0.04 -0.13 0.14 0.08 -0.08 0.04 0.06 23 8 0.01 0.15 0.01 0.00 0.14 -0.03 -0.01 -0.11 0.03 24 1 -0.10 -0.13 -0.07 -0.19 -0.11 -0.02 -0.37 0.20 -0.06 25 1 0.10 0.07 0.07 -0.30 -0.24 -0.07 -0.02 0.06 -0.12 26 8 -0.01 0.06 0.00 0.00 0.03 -0.02 -0.01 0.05 0.03 27 6 0.00 -0.06 -0.02 -0.01 -0.02 0.01 -0.07 0.02 -0.05 28 1 0.28 -0.07 0.03 0.07 0.00 -0.01 0.05 -0.05 0.06 29 1 -0.15 0.12 0.03 -0.09 0.06 -0.02 -0.06 0.06 0.08 30 1 0.04 0.09 0.02 0.06 0.01 0.00 -0.27 0.13 0.02 31 6 0.02 -0.04 0.02 0.02 -0.01 -0.04 -0.03 -0.06 -0.02 32 1 0.08 0.13 0.01 0.05 0.08 0.15 0.00 0.02 -0.04 33 1 -0.14 -0.11 -0.13 -0.06 0.04 0.08 -0.13 -0.11 -0.12 34 1 0.00 0.09 0.00 -0.18 -0.11 -0.09 -0.06 0.01 -0.04 35 8 -0.01 0.02 0.01 0.00 0.02 0.01 0.01 0.05 0.04 36 1 -0.05 -0.14 -0.10 -0.04 -0.16 -0.12 -0.06 -0.30 -0.23 37 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.31 0.25 -0.14 0.25 0.01 -0.14 -0.18 0.09 -0.05 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 55 56 57 A A A Frequencies -- 1085.0631 1106.5093 1111.4280 Red. masses -- 2.0716 2.2572 2.8162 Frc consts -- 1.4370 1.6283 2.0497 IR Inten -- 17.7065 9.1857 16.2235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.01 0.05 -0.02 -0.03 0.05 0.02 0.00 2 6 0.06 0.04 -0.02 -0.01 -0.01 0.05 -0.02 -0.02 0.00 3 1 0.00 -0.10 0.00 -0.05 0.12 0.00 -0.16 0.00 -0.05 4 1 0.25 0.14 0.15 -0.11 -0.10 -0.10 -0.23 -0.07 -0.07 5 6 -0.07 -0.05 0.04 0.05 0.09 -0.04 0.09 0.08 0.06 6 1 -0.22 -0.10 -0.02 0.09 0.16 -0.03 0.15 0.06 0.09 7 6 -0.02 0.03 0.03 -0.03 -0.02 0.08 0.06 -0.04 -0.13 8 1 -0.11 0.01 0.04 -0.18 -0.03 0.10 0.22 -0.12 -0.18 9 6 -0.03 0.07 0.00 -0.04 -0.04 -0.13 -0.09 0.15 0.16 10 1 -0.16 0.03 0.00 -0.21 -0.16 -0.12 -0.07 0.27 0.15 11 6 0.12 0.08 -0.05 0.15 -0.04 0.02 0.00 -0.01 -0.04 12 6 -0.06 0.01 0.10 0.00 -0.02 0.03 0.02 0.01 0.06 13 1 -0.10 -0.16 0.08 -0.11 -0.05 0.06 0.12 -0.14 0.00 14 6 0.03 -0.04 -0.02 -0.05 0.00 0.00 -0.03 -0.01 -0.02 15 1 -0.07 -0.09 -0.14 -0.07 -0.29 -0.12 -0.09 -0.20 -0.15 16 6 0.05 -0.08 0.03 0.01 0.05 0.00 0.01 0.02 0.00 17 1 0.24 -0.18 -0.01 -0.11 0.23 0.01 -0.19 0.04 0.06 18 6 -0.04 0.05 -0.04 0.02 -0.04 -0.03 0.02 0.00 -0.03 19 1 0.04 0.08 -0.10 0.06 -0.06 -0.02 0.03 0.05 -0.11 20 1 -0.02 0.20 -0.14 0.00 -0.03 0.07 -0.01 -0.09 0.13 21 6 0.03 -0.01 0.01 -0.05 0.01 0.05 -0.05 0.01 0.04 22 1 0.02 0.03 -0.01 -0.11 0.03 0.07 0.02 -0.02 0.02 23 8 -0.01 -0.03 0.00 -0.02 0.05 0.00 0.01 0.01 0.01 24 1 0.29 0.12 -0.08 0.24 0.03 0.00 0.26 -0.05 -0.06 25 1 -0.17 -0.17 0.02 0.06 0.01 -0.05 0.01 0.07 -0.04 26 8 0.00 0.02 -0.04 0.00 -0.08 0.00 -0.01 -0.02 0.05 27 6 0.01 -0.02 -0.02 0.03 0.05 -0.03 -0.02 0.03 0.05 28 1 0.10 -0.05 0.04 -0.11 -0.04 0.07 -0.20 0.12 -0.10 29 1 0.01 0.01 0.05 0.24 -0.15 0.08 -0.05 0.00 -0.13 30 1 -0.04 0.05 0.01 -0.18 -0.01 0.00 0.13 -0.09 -0.02 31 6 0.03 0.02 0.00 -0.03 -0.02 0.00 -0.03 -0.03 -0.08 32 1 0.04 0.05 0.10 -0.04 -0.04 -0.09 -0.06 -0.11 0.02 33 1 0.02 0.06 0.08 -0.02 -0.05 -0.07 -0.01 0.02 0.04 34 1 -0.04 -0.02 -0.01 0.01 0.02 0.00 -0.17 -0.21 -0.11 35 8 0.00 -0.06 -0.03 -0.02 0.04 0.01 0.02 -0.12 -0.08 36 1 0.05 0.14 0.12 0.06 0.37 0.24 0.04 -0.01 0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.42 0.12 0.05 -0.18 -0.01 0.07 -0.17 0.09 -0.03 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.04 0.02 0.01 0.03 0.02 41 6 0.00 0.01 0.00 -0.01 -0.05 -0.03 -0.01 -0.04 -0.03 42 1 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 43 1 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.01 44 1 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.01 58 59 60 A A A Frequencies -- 1119.4054 1124.9325 1129.2481 Red. masses -- 2.7253 5.0822 1.9497 Frc consts -- 2.0121 3.7892 1.4649 IR Inten -- 9.3790 477.7871 56.0752 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.01 -0.08 -0.01 0.01 0.06 0.03 0.07 2 6 -0.02 0.01 -0.02 0.02 0.01 0.00 0.03 -0.03 -0.08 3 1 0.11 -0.03 0.03 0.04 0.00 0.01 -0.08 -0.24 -0.07 4 1 0.02 0.04 0.02 0.07 0.03 0.04 -0.04 0.06 0.06 5 6 -0.07 -0.09 -0.07 0.01 -0.01 0.05 -0.07 -0.04 0.06 6 1 -0.06 -0.12 -0.06 0.01 -0.02 0.05 -0.20 -0.11 0.02 7 6 0.06 0.06 0.10 -0.06 -0.03 -0.10 -0.04 -0.05 -0.05 8 1 -0.05 0.09 0.13 0.04 -0.05 -0.12 -0.05 -0.10 -0.06 9 6 0.05 0.14 0.05 -0.01 -0.12 -0.03 0.01 -0.07 -0.04 10 1 -0.06 0.15 0.05 0.15 -0.12 -0.03 0.05 -0.08 -0.04 11 6 -0.04 0.03 -0.01 -0.01 0.03 0.01 0.02 0.06 -0.01 12 6 0.00 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.03 13 1 -0.08 0.01 0.02 0.07 0.03 -0.02 -0.03 -0.04 0.03 14 6 -0.02 0.00 0.00 0.03 0.02 0.00 0.00 -0.04 0.00 15 1 0.01 -0.29 -0.08 0.01 0.20 0.04 0.00 -0.21 -0.06 16 6 -0.02 0.10 -0.05 0.00 -0.07 0.04 -0.02 0.08 -0.05 17 1 -0.06 0.37 -0.06 0.12 -0.19 0.02 -0.25 0.17 0.00 18 6 0.03 -0.05 0.03 -0.03 0.03 0.02 0.05 -0.01 0.02 19 1 0.00 -0.10 0.11 -0.04 -0.01 0.07 -0.03 0.09 -0.09 20 1 -0.01 -0.19 0.23 0.03 0.24 -0.31 -0.05 -0.44 0.48 21 6 -0.01 0.01 0.00 0.05 -0.02 -0.04 -0.03 0.01 0.00 22 1 -0.04 0.01 0.01 0.01 -0.01 -0.04 0.18 -0.09 -0.03 23 8 0.01 -0.03 0.00 0.02 0.00 -0.02 0.00 -0.03 -0.02 24 1 -0.15 -0.02 0.01 0.02 0.07 0.00 0.05 0.09 -0.02 25 1 0.14 0.01 0.05 -0.10 -0.04 0.02 -0.05 0.02 0.02 26 8 -0.01 -0.03 -0.04 0.01 0.07 0.02 0.01 0.10 0.00 27 6 -0.04 -0.04 -0.07 0.03 0.01 0.06 0.02 0.01 0.03 28 1 0.26 -0.11 0.08 -0.14 0.08 -0.08 -0.08 0.03 -0.02 29 1 -0.13 0.14 0.13 0.05 -0.08 -0.12 0.06 -0.06 -0.05 30 1 -0.19 0.22 0.04 0.21 -0.17 -0.03 0.07 -0.10 -0.02 31 6 0.02 0.04 0.07 0.00 -0.01 -0.03 0.05 -0.01 0.00 32 1 0.02 0.04 -0.05 0.00 0.00 0.05 0.09 0.12 0.15 33 1 0.07 0.01 -0.01 -0.02 0.01 0.03 -0.08 0.02 0.05 34 1 0.19 0.17 0.11 -0.08 -0.08 -0.04 -0.10 -0.02 -0.04 35 8 0.00 -0.09 -0.04 0.00 0.07 0.04 0.00 0.04 0.02 36 1 0.00 -0.11 -0.05 -0.02 -0.02 -0.03 -0.01 0.01 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.07 -0.03 -0.02 -0.01 -0.02 0.03 -0.14 0.00 0.04 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.02 0.11 0.07 0.04 0.28 0.17 0.00 -0.01 0.00 41 6 -0.02 -0.12 -0.08 -0.06 -0.31 -0.20 0.00 0.01 0.00 42 1 0.01 -0.09 -0.04 -0.01 -0.21 -0.10 0.00 -0.01 0.00 43 1 0.00 -0.09 -0.04 0.00 -0.25 -0.15 0.00 0.02 0.02 44 1 0.01 -0.05 -0.03 0.00 -0.15 -0.11 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 1149.6842 1154.4791 1165.3499 Red. masses -- 1.5074 2.6013 2.0677 Frc consts -- 1.1739 2.0428 1.6544 IR Inten -- 14.0923 76.2110 34.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.07 -0.02 0.00 -0.07 0.03 0.02 2 6 -0.04 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 3 1 0.08 0.08 0.05 -0.05 0.00 -0.01 -0.23 -0.04 -0.08 4 1 -0.02 -0.02 -0.02 -0.14 0.00 -0.03 0.04 0.06 0.08 5 6 0.02 -0.07 -0.02 0.02 0.02 -0.01 0.09 0.06 0.11 6 1 0.13 -0.10 0.02 0.06 -0.01 0.01 0.13 0.10 0.13 7 6 -0.10 0.00 -0.05 -0.16 0.19 0.04 0.04 0.09 0.05 8 1 -0.13 -0.05 -0.06 -0.16 0.29 0.06 0.09 0.18 0.06 9 6 0.02 0.00 0.00 0.07 -0.03 0.01 -0.01 -0.06 0.00 10 1 0.12 0.09 0.00 0.26 -0.01 0.00 -0.09 -0.17 0.01 11 6 0.00 0.02 -0.03 -0.05 0.06 -0.03 0.00 0.03 0.00 12 6 0.02 -0.02 0.03 -0.02 0.01 0.02 0.01 -0.02 0.01 13 1 0.08 -0.07 0.00 0.15 -0.04 -0.04 -0.01 -0.02 0.01 14 6 -0.03 0.02 -0.02 0.03 -0.04 -0.01 0.00 0.01 -0.01 15 1 -0.14 -0.26 -0.23 -0.08 0.11 -0.06 -0.01 -0.13 -0.05 16 6 0.00 0.05 -0.03 0.02 -0.03 0.03 -0.04 0.05 -0.06 17 1 0.48 0.28 -0.20 -0.38 -0.11 0.17 0.42 0.13 -0.21 18 6 0.00 -0.04 0.02 0.00 0.02 -0.06 0.01 -0.01 0.07 19 1 0.00 -0.18 0.21 0.05 0.12 -0.20 -0.05 -0.03 0.11 20 1 0.04 0.09 -0.13 -0.04 -0.05 0.14 0.01 -0.16 0.12 21 6 0.01 0.00 -0.01 -0.05 0.02 0.05 0.06 -0.02 -0.05 22 1 -0.17 0.03 0.05 -0.01 0.05 0.01 0.19 -0.10 -0.06 23 8 -0.01 -0.01 0.03 0.00 -0.02 -0.02 0.00 -0.03 0.02 24 1 0.03 0.10 -0.04 -0.01 0.13 -0.04 -0.01 0.07 0.00 25 1 0.18 0.00 0.06 0.05 0.04 -0.04 -0.20 -0.02 -0.01 26 8 0.01 0.04 0.01 0.01 -0.15 -0.05 -0.01 -0.07 -0.06 27 6 0.05 0.00 0.06 0.06 -0.06 0.07 -0.03 -0.04 -0.02 28 1 -0.10 0.05 -0.05 0.10 0.02 -0.04 0.17 -0.03 0.01 29 1 0.07 -0.08 -0.09 -0.03 0.00 -0.07 -0.14 0.11 0.04 30 1 0.21 -0.16 -0.02 0.39 -0.12 0.00 0.00 0.12 0.02 31 6 -0.02 0.03 0.02 -0.02 0.03 -0.02 -0.03 0.00 -0.10 32 1 -0.04 -0.07 -0.06 -0.06 -0.09 -0.04 -0.09 -0.16 0.05 33 1 0.09 0.02 0.01 0.09 0.06 0.05 0.05 0.10 0.12 34 1 0.11 0.02 0.06 0.01 -0.06 0.00 -0.21 -0.30 -0.13 35 8 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.02 0.02 36 1 -0.02 -0.10 -0.07 -0.06 -0.23 -0.14 -0.01 -0.01 -0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.11 0.02 0.00 -0.11 0.05 0.00 -0.03 -0.02 0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 41 6 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 42 1 0.04 0.04 0.03 -0.02 -0.02 -0.02 0.04 0.02 0.03 43 1 0.01 -0.05 -0.02 -0.01 0.04 0.02 0.01 -0.09 -0.04 44 1 0.03 0.06 0.04 -0.02 -0.03 -0.02 0.04 0.05 0.04 64 65 66 A A A Frequencies -- 1171.1674 1179.5674 1183.4700 Red. masses -- 1.9848 1.8933 1.3211 Frc consts -- 1.6040 1.5521 1.0902 IR Inten -- 50.9111 128.7413 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 2 6 0.04 -0.01 0.00 0.07 -0.04 -0.01 0.00 0.00 0.00 3 1 -0.05 0.00 -0.03 0.18 -0.01 0.02 -0.01 0.00 0.00 4 1 0.09 0.01 0.03 0.03 -0.05 -0.03 0.00 0.00 0.00 5 6 0.00 0.09 0.02 -0.11 0.13 -0.09 0.01 -0.01 0.01 6 1 -0.06 0.14 -0.01 -0.29 0.19 -0.16 0.01 -0.01 0.01 7 6 -0.12 -0.05 0.05 0.01 0.03 -0.02 0.00 0.00 0.00 8 1 -0.48 -0.26 0.05 0.16 0.15 -0.02 -0.01 -0.01 0.00 9 6 0.10 0.14 -0.04 -0.03 -0.02 0.04 0.00 0.00 0.00 10 1 0.05 0.28 -0.04 0.12 -0.03 0.03 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 12 6 -0.01 0.00 -0.03 0.03 -0.01 0.00 0.00 0.00 0.00 13 1 -0.19 0.08 0.03 0.26 -0.03 -0.07 0.00 0.00 0.00 14 6 0.00 0.01 0.01 -0.01 0.03 -0.01 0.00 0.01 0.00 15 1 0.19 0.00 0.19 -0.04 -0.10 -0.09 0.00 0.00 0.00 16 6 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 0.01 -0.01 0.00 17 1 0.06 -0.05 -0.04 0.35 -0.10 -0.13 -0.03 -0.03 0.01 18 6 0.00 0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.03 0.04 0.01 -0.02 0.04 -0.03 0.00 0.01 -0.01 20 1 -0.01 -0.09 0.08 0.01 -0.09 0.04 0.00 0.01 -0.01 21 6 0.05 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.18 -0.05 -0.08 0.08 -0.06 -0.02 0.00 0.00 0.00 23 8 0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 24 1 -0.26 -0.08 0.03 0.10 0.08 0.00 -0.01 0.00 0.00 25 1 -0.24 0.00 -0.09 -0.12 0.05 -0.09 0.01 0.00 0.01 26 8 0.01 -0.04 0.01 0.01 -0.09 0.05 0.00 0.00 0.00 27 6 0.06 0.03 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 28 1 -0.18 0.00 0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 29 1 0.21 -0.14 -0.01 -0.03 0.01 -0.03 0.00 0.00 0.00 30 1 0.02 -0.16 -0.02 0.06 -0.01 0.00 -0.01 0.00 0.00 31 6 0.00 -0.03 -0.02 0.05 -0.06 0.06 0.00 0.00 0.00 32 1 0.02 0.03 0.03 0.16 0.27 0.03 -0.01 -0.01 0.00 33 1 -0.08 -0.03 -0.02 -0.21 -0.14 -0.14 0.01 0.01 0.01 34 1 -0.12 -0.04 -0.06 -0.03 0.24 0.00 0.00 -0.01 0.00 35 8 0.00 -0.06 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 36 1 0.00 -0.07 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.10 -0.04 0.00 -0.18 0.01 0.06 0.02 -0.01 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.04 0.06 41 6 0.00 -0.01 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.12 42 1 -0.01 -0.01 -0.01 0.07 0.00 0.04 -0.07 -0.67 -0.18 43 1 0.00 0.00 0.00 0.02 -0.19 -0.08 -0.03 -0.08 0.29 44 1 -0.01 -0.01 0.00 0.08 0.12 0.09 -0.03 0.40 0.48 67 68 69 A A A Frequencies -- 1189.1626 1193.4643 1200.8910 Red. masses -- 1.5134 1.8463 1.4783 Frc consts -- 1.2609 1.5495 1.2561 IR Inten -- 6.7957 4.5951 46.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.03 -0.11 -0.07 -0.07 -0.02 0.03 0.01 2 6 -0.01 -0.01 -0.03 -0.02 0.06 0.08 0.02 -0.03 -0.02 3 1 -0.08 -0.09 -0.04 0.07 0.20 0.07 0.08 -0.04 -0.01 4 1 -0.11 0.00 -0.01 0.19 0.01 0.01 0.01 -0.01 0.01 5 6 0.00 -0.02 0.04 0.04 -0.03 -0.06 -0.04 0.06 0.00 6 1 0.01 -0.06 0.04 0.09 0.01 -0.04 -0.08 0.08 -0.01 7 6 -0.01 -0.01 0.02 0.01 -0.01 -0.03 -0.01 0.03 -0.03 8 1 -0.08 -0.06 0.02 0.05 0.03 -0.03 0.05 0.06 -0.03 9 6 0.02 0.02 -0.02 -0.02 -0.02 0.01 -0.02 -0.02 0.01 10 1 -0.02 0.02 -0.02 0.04 -0.02 0.01 -0.16 0.08 0.02 11 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.06 0.01 -0.05 12 6 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.06 0.03 0.03 13 1 -0.05 0.04 0.00 0.06 -0.03 -0.01 -0.33 -0.03 0.10 14 6 0.01 0.01 0.01 0.00 -0.03 0.00 0.04 -0.07 0.00 15 1 0.06 0.09 0.09 -0.05 -0.06 -0.05 -0.18 0.22 -0.12 16 6 -0.01 -0.03 0.02 0.02 0.04 -0.02 0.02 0.04 0.02 17 1 0.05 -0.12 0.01 -0.44 0.05 0.13 -0.29 0.41 0.08 18 6 0.02 0.01 -0.04 -0.04 0.01 0.03 -0.01 -0.02 0.05 19 1 0.00 0.02 -0.04 0.04 0.06 -0.06 -0.05 -0.18 0.27 20 1 0.03 0.03 -0.09 -0.09 -0.13 0.29 0.04 0.19 -0.21 21 6 -0.07 0.02 0.01 0.13 -0.03 0.01 0.01 -0.01 -0.06 22 1 -0.10 -0.03 0.06 0.20 0.12 -0.14 -0.08 -0.10 0.07 23 8 -0.01 0.01 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 24 1 -0.08 -0.05 0.02 0.09 0.04 -0.02 0.06 -0.07 -0.05 25 1 0.13 0.01 0.07 -0.24 -0.02 -0.16 0.07 -0.05 0.10 26 8 0.00 0.01 -0.02 0.00 0.02 0.02 0.00 -0.03 0.01 27 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.02 28 1 0.00 -0.02 0.02 -0.02 0.02 -0.02 0.00 0.02 -0.02 29 1 0.02 -0.01 0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.03 30 1 -0.04 0.01 0.00 0.02 -0.01 0.00 0.07 -0.03 0.00 31 6 0.00 0.01 -0.02 -0.03 0.01 0.03 0.02 -0.02 0.00 32 1 -0.01 -0.04 0.03 -0.04 -0.04 -0.10 0.06 0.08 0.05 33 1 0.02 0.04 0.04 0.07 -0.02 -0.05 -0.09 -0.03 -0.01 34 1 -0.03 -0.06 -0.02 0.12 0.06 0.07 -0.08 0.02 -0.04 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 36 1 0.00 0.01 0.00 0.00 0.02 0.01 -0.02 -0.09 -0.07 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.04 -0.02 0.01 -0.03 0.02 0.00 0.32 0.03 -0.15 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.06 -0.01 0.00 0.04 -0.02 -0.01 0.01 -0.01 -0.01 41 6 -0.13 0.03 -0.01 -0.07 0.02 0.00 -0.02 0.01 0.00 42 1 0.29 0.17 0.20 0.17 0.09 0.12 0.05 0.01 0.03 43 1 0.07 -0.58 -0.30 0.04 -0.32 -0.15 0.01 -0.06 -0.01 44 1 0.30 0.31 0.16 0.18 0.19 0.10 0.05 0.06 0.04 70 71 72 A A A Frequencies -- 1220.3814 1237.1558 1263.7184 Red. masses -- 1.4200 1.5048 1.3040 Frc consts -- 1.2461 1.3570 1.2270 IR Inten -- 24.6372 23.0636 36.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.03 2 6 -0.02 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 3 1 -0.07 0.05 0.00 0.10 0.00 0.03 0.32 0.02 0.09 4 1 0.04 -0.02 -0.02 -0.05 -0.01 -0.02 -0.13 -0.03 -0.05 5 6 0.02 -0.02 -0.05 -0.02 0.00 0.00 -0.04 0.02 0.04 6 1 0.01 0.00 -0.05 -0.01 -0.01 0.01 0.07 -0.07 0.09 7 6 0.00 0.01 -0.04 0.00 0.03 -0.03 0.01 0.03 -0.02 8 1 0.08 0.08 -0.03 0.08 0.11 -0.03 -0.09 -0.10 -0.04 9 6 -0.03 -0.03 0.01 -0.03 -0.04 0.01 0.03 0.00 0.03 10 1 -0.27 0.18 0.02 -0.37 0.23 0.03 0.14 -0.33 0.01 11 6 0.07 -0.02 -0.03 0.06 0.05 0.02 -0.02 0.01 -0.05 12 6 -0.02 0.03 0.02 0.04 -0.08 0.00 0.01 -0.01 0.05 13 1 -0.35 -0.03 0.10 -0.27 0.01 0.11 -0.06 -0.09 0.05 14 6 0.02 -0.07 -0.02 -0.06 0.13 0.02 -0.05 -0.02 -0.06 15 1 0.22 0.33 0.30 0.29 -0.46 0.17 0.44 -0.02 0.41 16 6 -0.05 0.02 0.00 0.03 -0.02 0.00 0.01 0.04 0.01 17 1 0.39 -0.02 -0.14 -0.20 -0.16 0.08 -0.04 0.11 0.02 18 6 0.03 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.03 0.04 19 1 0.04 0.15 -0.22 0.00 -0.04 0.05 0.04 0.05 -0.09 20 1 -0.02 -0.20 0.22 0.00 0.09 -0.09 0.02 0.08 -0.12 21 6 -0.01 0.01 0.04 0.00 0.00 -0.01 0.01 -0.01 0.01 22 1 0.03 0.10 -0.04 -0.02 0.00 0.00 -0.06 0.21 -0.13 23 8 -0.04 0.01 0.04 0.01 0.00 -0.02 0.00 -0.01 0.02 24 1 0.02 -0.01 -0.03 -0.16 0.15 0.03 0.00 0.05 -0.06 25 1 -0.02 0.00 -0.06 0.01 0.02 -0.01 0.16 0.14 -0.02 26 8 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 27 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 28 1 0.01 0.02 -0.02 0.03 0.02 -0.02 0.03 0.02 -0.03 29 1 -0.02 0.00 -0.04 -0.03 0.01 -0.03 -0.04 0.02 -0.01 30 1 0.05 -0.02 0.00 0.06 -0.01 0.00 0.06 0.01 0.01 31 6 -0.01 0.01 0.02 0.01 0.00 0.00 0.02 -0.01 -0.02 32 1 -0.01 0.00 -0.06 0.01 0.02 0.02 0.03 0.02 0.07 33 1 0.04 -0.02 -0.03 -0.01 0.00 0.01 -0.05 0.02 0.04 34 1 0.08 0.06 0.05 -0.01 0.00 -0.01 -0.06 -0.02 -0.04 35 8 0.01 0.01 0.01 0.02 0.01 0.01 -0.02 0.00 -0.01 36 1 -0.04 -0.19 -0.14 -0.06 -0.31 -0.22 0.04 0.25 0.18 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.10 0.03 -0.06 -0.02 -0.11 0.10 -0.05 0.04 -0.03 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 41 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 42 1 -0.02 -0.04 -0.02 0.01 0.03 0.01 0.01 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.01 73 74 75 A A A Frequencies -- 1271.6300 1281.7846 1295.4803 Red. masses -- 1.3036 1.4021 1.2993 Frc consts -- 1.2419 1.3572 1.2847 IR Inten -- 10.1090 46.5082 22.8540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.01 0.01 0.02 0.02 0.03 0.02 2 6 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.01 3 1 0.52 0.05 0.16 -0.08 -0.04 -0.04 -0.17 -0.04 -0.06 4 1 -0.30 -0.06 -0.11 0.09 0.03 0.04 0.02 0.00 0.01 5 6 -0.06 0.01 0.07 0.01 0.00 0.01 0.02 0.00 -0.02 6 1 0.12 -0.12 0.16 0.02 0.13 0.00 -0.09 0.01 -0.06 7 6 0.00 -0.01 0.02 -0.03 -0.06 0.06 0.00 0.01 -0.01 8 1 0.00 -0.05 0.01 0.22 0.18 0.09 -0.04 -0.02 -0.02 9 6 -0.01 0.00 -0.03 -0.04 0.00 -0.04 0.00 0.00 0.01 10 1 -0.20 0.20 -0.02 0.12 0.37 -0.04 -0.06 -0.03 0.01 11 6 0.02 -0.03 0.05 -0.03 0.00 0.06 0.02 0.01 0.00 12 6 0.00 0.02 -0.03 0.00 0.02 0.02 0.00 -0.01 -0.02 13 1 0.09 0.05 -0.05 0.33 -0.06 -0.09 -0.07 0.05 0.01 14 6 0.03 -0.03 0.02 -0.04 -0.06 -0.06 0.02 0.01 0.04 15 1 -0.28 0.13 -0.22 0.24 0.08 0.25 -0.19 -0.07 -0.19 16 6 -0.01 0.00 -0.01 0.02 0.04 0.01 -0.01 0.01 -0.05 17 1 0.03 -0.02 -0.02 -0.07 0.19 0.02 -0.05 0.02 -0.05 18 6 0.00 0.01 0.01 0.00 -0.03 0.04 0.01 -0.04 0.11 19 1 0.02 0.06 -0.07 0.02 0.04 -0.05 0.06 0.29 -0.34 20 1 -0.01 -0.07 0.04 0.04 0.13 -0.16 0.11 0.11 -0.34 21 6 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.04 -0.03 0.03 22 1 -0.02 0.16 -0.10 0.02 0.10 -0.09 0.10 0.48 -0.45 23 8 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 24 1 -0.03 0.10 0.05 0.29 0.07 0.02 -0.13 -0.08 0.02 25 1 0.09 0.29 -0.18 0.08 -0.06 0.11 0.00 -0.09 0.08 26 8 0.01 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 0.01 27 6 0.00 0.00 -0.01 0.02 0.03 -0.03 0.00 0.00 0.01 28 1 0.00 -0.02 0.02 -0.04 -0.07 0.08 0.01 0.01 -0.02 29 1 0.01 0.01 0.02 0.09 -0.03 0.05 -0.01 0.00 -0.01 30 1 -0.05 0.02 0.00 -0.13 -0.01 -0.01 0.03 0.00 0.00 31 6 0.02 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.01 32 1 0.02 0.00 0.12 0.00 0.00 0.01 -0.01 0.00 -0.04 33 1 -0.06 0.04 0.07 0.00 0.01 0.01 0.01 -0.02 -0.02 34 1 -0.08 -0.06 -0.06 -0.03 -0.03 -0.02 0.02 0.02 0.02 35 8 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 36 1 -0.02 -0.15 -0.11 -0.04 -0.28 -0.21 0.00 0.03 0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 -0.07 0.01 0.04 -0.20 0.06 0.04 0.00 -0.03 0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 44 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 76 77 78 A A A Frequencies -- 1304.0211 1308.6090 1331.3622 Red. masses -- 1.2785 1.3153 1.2597 Frc consts -- 1.2809 1.3271 1.3155 IR Inten -- 16.8033 25.4367 10.6834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 0.03 -0.01 0.00 0.01 -0.03 0.04 2 6 -0.05 -0.03 -0.03 0.04 0.02 0.02 -0.02 -0.01 -0.03 3 1 0.13 0.00 0.03 0.01 0.00 0.01 -0.17 -0.09 -0.06 4 1 0.41 0.05 0.11 -0.33 -0.05 -0.10 0.32 0.06 0.09 5 6 -0.03 0.03 0.00 0.01 -0.02 0.02 0.01 0.02 -0.02 6 1 0.28 0.19 0.09 -0.14 -0.05 -0.03 0.01 0.00 -0.02 7 6 -0.03 -0.02 0.02 -0.02 -0.04 0.04 0.05 0.04 -0.02 8 1 0.13 0.04 0.01 0.12 0.16 0.06 -0.28 -0.23 -0.04 9 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.03 10 1 0.16 0.02 -0.01 0.27 0.04 -0.02 -0.26 0.01 -0.02 11 6 -0.02 0.00 -0.03 -0.04 -0.02 -0.05 -0.01 -0.05 0.04 12 6 -0.03 -0.01 0.02 -0.06 0.00 0.06 -0.06 0.02 0.03 13 1 -0.11 0.00 0.04 -0.10 -0.06 0.06 0.25 -0.06 -0.07 14 6 0.03 0.04 0.03 0.03 0.06 0.02 0.01 0.00 -0.01 15 1 -0.05 -0.14 -0.10 0.07 -0.22 -0.04 0.06 -0.06 0.02 16 6 -0.02 -0.01 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.00 17 1 0.02 -0.19 -0.02 0.04 -0.17 -0.02 0.00 -0.08 0.02 18 6 -0.01 0.01 -0.03 0.01 0.00 0.01 0.01 0.01 -0.01 19 1 0.07 0.08 -0.15 -0.02 -0.01 0.03 -0.04 -0.08 0.12 20 1 -0.04 -0.12 0.15 0.03 0.00 -0.07 0.01 0.01 -0.01 21 6 0.03 0.00 0.06 -0.01 -0.01 -0.01 0.00 -0.02 0.00 22 1 -0.12 0.12 0.04 0.02 0.08 -0.11 -0.07 0.16 -0.11 23 8 0.01 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 -0.01 24 1 0.14 -0.06 -0.04 0.41 0.07 -0.11 0.15 0.48 -0.02 25 1 0.45 -0.09 0.29 -0.24 0.11 -0.21 0.10 0.35 -0.12 26 8 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 27 6 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.02 0.02 28 1 -0.01 -0.03 0.03 -0.02 -0.04 0.05 0.01 0.05 -0.06 29 1 0.04 -0.02 0.02 0.04 -0.01 0.03 -0.06 0.02 -0.03 30 1 -0.04 -0.01 -0.01 -0.06 -0.01 -0.01 0.05 0.03 0.02 31 6 0.03 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.01 0.01 32 1 0.05 0.06 0.07 -0.03 -0.05 -0.01 0.01 0.03 -0.03 33 1 -0.05 0.02 0.04 0.01 0.01 -0.01 0.01 -0.02 -0.02 34 1 -0.09 -0.02 -0.06 0.03 -0.02 0.02 0.00 0.02 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.03 -0.02 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.26 -0.04 -0.07 0.49 -0.03 -0.17 0.22 0.00 -0.06 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 -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 79 80 81 A A A Frequencies -- 1342.4997 1352.7641 1367.4990 Red. masses -- 1.2501 1.3543 1.2815 Frc consts -- 1.3275 1.4602 1.4120 IR Inten -- 32.4838 1.5807 3.8516 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.05 -0.07 0.00 0.04 0.00 -0.02 2 6 0.00 0.00 -0.02 -0.05 0.02 0.01 -0.02 0.00 0.02 3 1 -0.11 -0.09 -0.04 0.05 0.01 0.05 0.06 0.07 0.04 4 1 0.10 0.02 0.02 0.25 0.03 0.03 0.07 -0.01 0.00 5 6 0.00 -0.02 0.00 -0.04 -0.03 -0.02 -0.05 0.00 -0.02 6 1 0.02 0.25 -0.03 0.36 0.21 0.10 0.30 -0.04 0.12 7 6 -0.02 -0.04 0.01 -0.01 -0.03 0.00 0.00 0.02 0.00 8 1 0.13 0.32 0.08 0.03 0.22 0.06 -0.03 -0.15 -0.04 9 6 -0.01 -0.01 0.04 0.01 -0.01 0.03 0.00 0.02 -0.03 10 1 0.18 0.05 0.03 0.09 0.06 0.03 -0.10 -0.14 -0.03 11 6 0.02 0.00 -0.02 0.01 -0.03 -0.01 -0.01 0.03 0.00 12 6 0.05 0.00 -0.02 0.02 0.00 0.00 -0.01 -0.01 0.01 13 1 -0.19 0.03 0.05 -0.13 0.01 0.04 0.08 0.00 -0.02 14 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 15 1 -0.05 0.09 0.00 -0.04 0.01 -0.03 0.05 -0.01 0.03 16 6 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.02 0.02 17 1 0.00 0.03 0.03 -0.01 0.08 -0.01 0.03 0.07 0.00 18 6 0.01 0.05 -0.05 0.01 -0.03 0.05 0.04 0.06 -0.04 19 1 -0.11 -0.20 0.31 0.00 0.11 -0.12 -0.16 -0.19 0.36 20 1 -0.02 -0.05 0.10 0.06 0.10 -0.20 0.03 -0.01 0.00 21 6 0.02 -0.06 0.00 -0.07 0.06 -0.02 -0.08 -0.03 0.04 22 1 -0.22 0.40 -0.24 0.41 -0.36 0.05 0.44 0.12 -0.37 23 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 24 1 -0.23 0.02 0.01 -0.12 0.29 -0.03 0.16 -0.35 0.01 25 1 -0.04 0.33 -0.16 -0.11 0.17 -0.21 -0.13 -0.20 0.01 26 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 1 -0.03 -0.02 0.03 -0.02 0.00 0.01 0.01 0.00 -0.01 29 1 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 30 1 -0.02 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 31 6 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 32 1 0.01 0.01 0.02 0.05 0.08 0.09 0.04 0.06 0.05 33 1 0.01 0.01 0.02 0.03 0.05 0.09 0.00 0.03 0.07 34 1 -0.01 -0.02 -0.01 0.00 0.02 -0.03 0.00 0.05 -0.02 35 8 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 36 1 0.02 0.12 0.08 0.02 0.13 0.09 -0.02 -0.13 -0.09 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.17 0.02 0.04 0.01 0.01 -0.01 0.00 0.00 -0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 43 1 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 44 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 82 83 84 A A A Frequencies -- 1373.5251 1383.5765 1390.6071 Red. masses -- 1.2475 1.3679 1.3176 Frc consts -- 1.3867 1.5428 1.5012 IR Inten -- 12.5430 8.5079 28.6011 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.02 -0.02 0.04 0.04 0.02 0.04 2 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.02 3 1 0.02 0.00 0.02 -0.06 -0.05 -0.01 -0.17 0.02 -0.04 4 1 -0.11 -0.04 -0.06 0.14 0.02 0.02 0.06 -0.01 0.02 5 6 -0.04 -0.05 -0.01 -0.01 0.00 -0.01 -0.05 0.02 -0.03 6 1 0.19 0.41 0.02 0.08 0.04 0.02 0.36 -0.22 0.16 7 6 0.05 -0.03 -0.03 0.01 0.00 0.00 -0.05 0.03 0.02 8 1 -0.37 0.36 0.14 -0.07 -0.10 -0.02 0.36 -0.30 -0.14 9 6 0.02 0.00 -0.01 -0.02 0.06 -0.05 0.00 -0.01 0.01 10 1 -0.22 -0.02 0.00 -0.04 -0.39 -0.07 0.02 0.02 0.01 11 6 0.02 0.02 0.01 -0.08 0.02 0.00 0.04 0.02 -0.01 12 6 -0.06 0.00 0.01 0.09 -0.01 -0.02 -0.04 0.00 0.00 13 1 0.28 -0.04 -0.09 -0.35 0.08 0.12 0.14 -0.04 -0.05 14 6 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.00 -0.02 0.00 15 1 0.05 -0.06 0.02 -0.08 0.05 -0.04 0.02 -0.04 0.01 16 6 0.00 0.03 -0.01 0.01 -0.01 -0.01 0.01 0.06 -0.01 17 1 0.00 -0.12 0.01 -0.03 0.03 0.00 -0.01 -0.22 0.02 18 6 -0.01 -0.02 0.01 -0.02 -0.02 0.02 -0.01 -0.04 0.01 19 1 0.05 0.02 -0.08 0.05 0.08 -0.13 0.05 -0.01 -0.05 20 1 -0.01 0.01 0.00 0.00 0.03 -0.03 0.00 0.06 -0.04 21 6 0.03 0.00 -0.02 0.03 0.01 -0.03 0.03 -0.01 -0.04 22 1 -0.26 0.04 0.10 -0.22 -0.02 0.13 -0.30 0.05 0.10 23 8 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 0.01 24 1 0.00 -0.28 0.04 0.41 -0.20 -0.03 -0.16 -0.12 0.03 25 1 -0.18 -0.13 -0.01 -0.10 0.25 -0.17 -0.30 0.05 -0.15 26 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 27 6 0.01 -0.01 0.04 0.02 -0.01 0.00 -0.04 0.02 -0.03 28 1 -0.08 0.07 -0.08 -0.08 0.01 -0.03 0.19 -0.07 0.11 29 1 -0.11 0.06 -0.09 -0.06 0.06 -0.03 0.17 -0.14 0.09 30 1 0.00 -0.01 0.04 -0.07 0.02 0.02 0.11 -0.04 -0.07 31 6 0.01 0.00 -0.03 0.00 -0.01 -0.01 0.01 -0.02 -0.01 32 1 0.04 0.06 0.11 0.02 0.04 0.01 0.04 0.07 0.01 33 1 0.03 0.06 0.10 0.02 0.01 0.03 0.00 0.03 0.08 34 1 0.03 0.01 -0.02 0.01 0.03 -0.01 -0.02 0.09 -0.03 35 8 0.00 0.00 0.00 0.02 0.00 0.04 0.00 0.00 0.00 36 1 0.00 0.02 0.01 -0.04 -0.29 -0.20 0.00 0.01 0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.09 -0.03 0.01 -0.20 0.05 -0.01 0.04 -0.03 0.03 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 43 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 44 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1401.4689 1404.1859 1405.0431 Red. masses -- 1.5477 1.4559 1.3634 Frc consts -- 1.7910 1.6914 1.5858 IR Inten -- 7.4136 32.4960 12.1237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 0.01 -0.03 0.04 -0.02 2 6 0.04 0.00 0.03 -0.02 0.01 -0.02 0.07 0.00 0.03 3 1 -0.19 0.04 -0.06 0.08 -0.07 0.03 -0.17 0.05 -0.06 4 1 -0.13 -0.03 -0.01 0.07 0.00 -0.02 -0.30 -0.03 -0.04 5 6 -0.05 0.00 -0.02 0.03 -0.02 0.01 -0.04 -0.04 -0.02 6 1 0.28 -0.09 0.12 -0.16 0.17 -0.09 0.14 0.25 0.02 7 6 0.05 0.02 0.01 -0.06 -0.01 -0.01 -0.05 0.00 -0.01 8 1 -0.20 -0.10 0.02 0.34 0.03 -0.06 0.28 -0.05 -0.07 9 6 -0.02 -0.04 0.00 0.02 0.06 0.01 0.03 0.07 0.01 10 1 0.15 0.29 0.00 -0.22 -0.40 0.00 -0.17 -0.36 0.00 11 6 -0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 -0.06 0.02 12 6 0.02 -0.01 0.01 -0.07 0.00 0.02 0.02 0.02 0.00 13 1 -0.06 0.07 0.04 0.32 0.00 -0.10 -0.09 -0.02 0.02 14 6 0.00 0.06 -0.01 0.01 0.05 -0.02 0.00 -0.02 0.00 15 1 0.03 0.01 0.01 0.09 -0.06 0.02 -0.04 0.05 -0.01 16 6 -0.02 -0.16 0.01 -0.01 -0.12 0.01 -0.01 0.02 0.00 17 1 0.00 0.57 -0.07 0.01 0.44 -0.06 0.00 -0.08 0.01 18 6 0.00 0.04 0.01 0.00 0.03 0.01 0.00 0.00 -0.01 19 1 -0.07 0.18 -0.14 -0.03 0.15 -0.13 -0.01 -0.04 0.05 20 1 -0.03 -0.07 0.14 -0.01 -0.05 0.05 -0.01 -0.01 0.04 21 6 0.04 -0.02 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 22 1 -0.22 0.11 0.03 -0.03 -0.03 0.04 0.00 0.05 -0.03 23 8 0.01 0.01 -0.02 -0.01 0.01 0.01 0.02 -0.02 -0.03 24 1 0.10 0.17 -0.03 -0.19 -0.15 0.04 -0.04 0.53 -0.03 25 1 -0.14 -0.14 0.04 0.03 0.19 -0.10 0.00 -0.27 0.16 26 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 27 6 -0.03 0.00 0.00 0.00 0.02 -0.01 0.04 0.00 -0.01 28 1 0.07 0.03 -0.02 0.05 -0.06 0.09 -0.11 -0.03 0.01 29 1 0.02 -0.04 0.03 0.06 -0.04 0.00 -0.04 0.08 -0.01 30 1 0.09 0.04 0.00 -0.02 -0.09 -0.04 -0.14 0.00 0.02 31 6 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.03 32 1 0.04 0.07 0.04 -0.01 -0.01 0.01 0.03 0.09 0.11 33 1 0.01 0.04 0.10 0.02 -0.01 -0.03 0.07 0.07 0.14 34 1 0.01 0.09 -0.02 0.02 -0.05 0.01 0.09 0.08 0.00 35 8 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 36 1 0.01 0.08 0.05 -0.01 -0.10 -0.06 0.00 -0.06 -0.04 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.03 -0.08 0.14 -0.03 -0.05 -0.01 0.02 0.02 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 43 1 -0.01 0.04 0.02 -0.01 0.03 0.02 0.00 -0.01 0.00 44 1 0.03 0.01 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 88 89 90 A A A Frequencies -- 1409.0452 1416.7349 1433.2553 Red. masses -- 1.2748 1.3330 1.2678 Frc consts -- 1.4912 1.5764 1.5344 IR Inten -- 24.7047 15.4524 4.0612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.04 0.02 0.01 2 6 0.01 0.01 -0.01 -0.02 0.00 -0.02 -0.04 0.02 -0.01 3 1 0.08 -0.04 0.03 0.07 -0.04 0.02 0.21 -0.11 0.11 4 1 -0.08 -0.01 -0.05 0.02 0.00 -0.02 0.04 -0.06 -0.13 5 6 0.02 -0.04 0.01 0.05 0.02 0.03 0.01 -0.07 0.00 6 1 -0.14 0.36 -0.09 -0.20 0.02 -0.06 -0.08 0.54 -0.10 7 6 0.03 0.00 0.00 0.00 0.03 0.01 -0.02 0.07 0.02 8 1 -0.08 -0.05 0.01 0.02 -0.16 -0.04 0.11 -0.49 -0.15 9 6 0.01 0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.04 0.00 10 1 -0.09 -0.01 -0.01 0.12 0.14 0.00 0.10 0.22 0.00 11 6 -0.04 -0.01 0.01 0.02 0.02 -0.01 0.00 0.01 0.00 12 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.09 0.02 0.03 0.02 0.00 -0.01 -0.03 0.01 0.01 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.03 0.03 0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.06 -0.02 -0.01 0.01 -0.01 0.00 -0.05 0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 24 1 0.15 0.02 -0.01 -0.04 -0.11 0.01 0.03 0.01 -0.01 25 1 0.07 -0.02 0.04 0.04 0.08 -0.02 -0.20 -0.11 -0.04 26 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 27 6 -0.12 0.05 0.00 0.03 -0.02 -0.01 0.03 -0.03 -0.02 28 1 0.49 -0.03 0.17 -0.12 0.01 -0.05 -0.12 0.01 -0.09 29 1 0.28 -0.35 0.04 -0.06 0.09 0.03 -0.03 0.09 0.10 30 1 0.40 -0.17 -0.15 -0.09 0.09 0.05 -0.07 0.19 0.06 31 6 -0.02 -0.01 -0.02 -0.10 -0.09 -0.07 0.02 0.04 0.00 32 1 0.01 0.06 0.10 0.09 0.40 0.22 -0.03 -0.13 0.06 33 1 0.08 0.04 0.07 0.37 0.14 0.38 -0.08 -0.04 -0.15 34 1 0.11 0.01 0.02 0.39 0.33 0.06 -0.03 -0.22 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.01 -0.02 0.00 0.00 0.03 0.01 0.00 0.05 0.04 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 -0.01 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 0.00 91 92 93 A A A Frequencies -- 1440.0137 1451.7782 1466.0242 Red. masses -- 1.5152 1.6953 1.1057 Frc consts -- 1.8512 2.1052 1.4001 IR Inten -- 25.8015 9.3742 5.1313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 -0.02 0.00 0.00 0.01 0.03 -0.01 0.01 2 6 0.13 0.02 0.02 0.00 0.00 0.00 -0.01 -0.08 -0.04 3 1 -0.43 -0.02 -0.17 -0.02 0.01 -0.01 0.09 0.65 -0.17 4 1 -0.28 0.04 0.03 0.02 0.01 0.03 -0.16 0.33 0.58 5 6 -0.05 -0.05 -0.03 0.01 0.01 0.00 0.00 -0.01 0.00 6 1 0.13 0.23 0.00 -0.01 -0.08 0.01 -0.04 0.10 -0.03 7 6 0.00 0.03 0.01 -0.07 0.00 -0.01 0.00 0.01 0.00 8 1 0.00 -0.18 -0.05 0.29 0.10 -0.04 0.01 -0.04 -0.01 9 6 -0.01 -0.03 0.00 0.18 -0.07 0.02 0.00 0.00 0.00 10 1 0.05 0.11 0.00 -0.62 0.29 0.07 0.01 0.00 0.00 11 6 0.02 0.04 -0.01 -0.12 0.03 0.02 0.00 0.00 0.00 12 6 -0.01 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 13 1 0.05 0.00 -0.02 -0.03 0.06 0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 18 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.04 0.00 0.00 20 1 0.01 0.04 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.02 21 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.18 -0.11 0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 23 8 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 -0.31 0.02 0.35 -0.16 -0.01 0.00 0.00 0.00 25 1 0.44 0.42 -0.02 0.01 0.05 -0.02 -0.06 0.02 -0.06 26 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 28 1 -0.04 0.02 -0.06 -0.03 -0.02 0.00 -0.01 0.00 -0.01 29 1 -0.01 0.03 0.04 -0.03 0.03 -0.04 0.00 0.00 0.02 30 1 -0.01 0.10 0.03 -0.08 -0.03 0.01 0.01 0.02 0.00 31 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 32 1 0.00 -0.04 0.00 0.00 0.02 -0.02 0.02 0.06 0.06 33 1 -0.03 0.02 0.00 0.02 0.00 0.01 0.07 -0.04 -0.10 34 1 -0.03 -0.02 -0.01 0.00 0.02 0.00 0.05 -0.13 0.03 35 8 0.00 0.00 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 36 1 0.00 0.01 0.00 0.05 0.35 0.24 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.02 0.01 -0.05 0.03 -0.05 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 94 95 96 A A A Frequencies -- 1476.4367 1479.4971 1483.0603 Red. masses -- 1.0550 1.1133 1.0517 Frc consts -- 1.3550 1.4358 1.3629 IR Inten -- 9.8320 14.8296 4.8426 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 3 1 0.00 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.10 0.02 4 1 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.06 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.08 -0.03 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 -0.01 0.00 19 1 -0.01 0.02 -0.02 0.24 -0.07 0.05 -0.06 0.01 0.00 20 1 0.00 0.02 0.01 0.02 -0.21 -0.14 0.00 0.05 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 32 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.14 0.46 -0.10 33 1 0.00 0.00 -0.01 -0.01 0.01 0.01 0.54 -0.17 -0.39 34 1 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.06 -0.47 0.05 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 -0.01 0.02 -0.03 0.00 0.00 -0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 41 6 0.01 0.05 -0.04 -0.02 0.07 0.05 0.00 0.01 0.01 42 1 0.33 0.05 0.16 0.01 -0.64 0.01 -0.05 -0.03 -0.03 43 1 0.00 -0.49 0.52 0.08 -0.13 -0.23 0.02 -0.05 -0.06 44 1 -0.47 -0.31 -0.19 0.21 -0.22 -0.53 -0.02 -0.02 -0.01 97 98 99 A A A Frequencies -- 1483.9887 1484.7478 1492.2549 Red. masses -- 1.0911 1.0940 1.0719 Frc consts -- 1.4158 1.4209 1.4063 IR Inten -- 45.3954 21.5274 5.7969 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 1 0.03 0.03 0.00 -0.02 -0.02 0.00 -0.02 -0.01 0.00 4 1 0.00 0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 11 6 0.02 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 0.02 -0.01 -0.06 0.03 0.00 0.01 0.00 13 1 0.09 0.44 0.07 0.10 0.52 0.08 0.00 -0.05 -0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 15 1 0.00 -0.02 0.01 0.01 0.01 0.02 0.01 0.01 0.01 16 6 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.01 17 1 -0.01 -0.02 0.00 0.01 -0.07 0.01 -0.02 0.07 0.01 18 6 0.03 -0.03 -0.01 -0.02 0.02 0.00 -0.04 0.04 0.01 19 1 -0.31 0.07 -0.02 0.30 -0.08 0.04 0.44 -0.11 0.05 20 1 -0.02 0.27 0.16 0.02 -0.24 -0.16 0.03 -0.38 -0.24 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.02 0.00 -0.04 0.03 0.01 0.01 0.00 0.00 25 1 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 0.14 30 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.11 0.07 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 32 1 -0.02 -0.06 0.04 0.01 0.04 -0.03 0.01 0.03 -0.13 33 1 -0.07 0.02 0.03 0.05 -0.01 -0.02 0.05 0.02 0.05 34 1 0.03 0.04 0.00 -0.02 -0.03 0.00 -0.11 0.06 -0.04 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.09 0.17 -0.40 -0.11 0.21 -0.48 0.01 -0.02 0.04 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 41 6 0.03 0.03 0.03 -0.02 -0.03 -0.03 0.04 0.00 0.01 42 1 -0.33 -0.05 -0.16 0.23 0.11 0.11 -0.34 0.22 -0.17 43 1 0.12 -0.29 -0.30 -0.10 0.23 0.23 0.10 -0.27 -0.19 44 1 -0.22 -0.08 0.02 0.14 0.08 0.04 -0.34 -0.01 0.24 100 101 102 A A A Frequencies -- 1492.8258 1494.9457 1496.8129 Red. masses -- 1.0484 1.0559 1.0700 Frc consts -- 1.3765 1.3903 1.4124 IR Inten -- 9.8283 12.4148 2.3872 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 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 3 1 0.03 0.01 0.00 -0.06 -0.03 -0.01 -0.06 -0.05 -0.01 4 1 0.00 0.01 0.01 0.03 -0.01 -0.02 0.05 -0.02 -0.03 5 6 0.01 0.00 0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.01 6 1 -0.02 0.00 -0.01 0.04 -0.06 0.01 0.03 -0.14 0.02 7 6 0.00 -0.02 -0.03 0.02 0.02 -0.01 -0.02 -0.03 0.00 8 1 -0.04 0.08 0.00 -0.08 -0.03 -0.01 0.05 0.12 0.03 9 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 10 1 -0.07 -0.04 0.00 0.00 0.03 0.00 -0.04 -0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 1 -0.12 0.03 -0.01 0.07 -0.02 0.01 0.05 -0.01 0.01 20 1 -0.01 0.10 0.07 0.01 -0.06 -0.04 0.00 -0.04 -0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 25 1 0.00 -0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 -0.01 -0.01 -0.04 0.01 0.03 -0.02 -0.02 -0.03 0.00 28 1 -0.37 -0.16 0.13 -0.13 -0.31 0.41 -0.03 0.22 -0.32 29 1 0.07 0.17 0.62 -0.20 0.27 0.07 0.20 -0.18 0.15 30 1 0.47 0.20 -0.05 0.05 -0.40 -0.14 0.13 0.41 0.11 31 6 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.02 -0.02 32 1 0.01 0.02 -0.14 -0.04 -0.09 0.40 -0.04 -0.06 0.45 33 1 0.04 0.02 0.06 -0.17 -0.05 -0.14 -0.16 -0.07 -0.19 34 1 -0.12 0.08 -0.04 0.34 -0.17 0.11 0.39 -0.21 0.14 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.01 -0.01 0.01 0.03 0.00 -0.01 -0.03 -0.01 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.08 -0.05 0.04 -0.03 0.02 -0.02 -0.02 0.02 -0.01 43 1 -0.02 0.07 0.05 0.01 -0.03 -0.02 0.00 -0.01 -0.01 44 1 0.08 0.00 -0.06 -0.03 0.00 0.03 -0.02 0.00 0.02 103 104 105 A A A Frequencies -- 2761.8278 2817.7615 2860.5864 Red. masses -- 1.0726 1.0678 1.0759 Frc consts -- 4.8205 4.9949 5.1874 IR Inten -- 357.6671 357.9867 372.0699 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 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 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 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 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 0.08 0.01 0.01 0.03 -0.06 0.04 -0.04 -0.01 0.07 42 1 0.04 -0.01 0.01 0.00 -0.02 0.06 0.46 0.04 -0.88 43 1 -0.96 -0.18 -0.18 0.05 -0.01 0.03 -0.01 -0.01 0.03 44 1 0.02 0.03 -0.03 -0.36 0.78 -0.49 -0.03 0.02 0.01 106 107 108 A A A Frequencies -- 3030.2287 3038.4288 3048.4309 Red. masses -- 1.0844 1.0831 1.0856 Frc consts -- 5.8667 5.8916 5.9439 IR Inten -- 20.7395 12.2937 68.5500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.03 -0.10 0.02 -0.01 -0.06 0.01 -0.01 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.01 -0.07 0.01 0.00 -0.03 0.00 0.00 -0.01 6 1 -0.30 0.11 0.81 -0.16 0.05 0.42 -0.04 0.01 0.12 7 6 0.01 -0.01 0.03 -0.01 0.01 -0.05 -0.01 0.01 -0.05 8 1 -0.07 0.11 -0.41 0.10 -0.16 0.63 0.09 -0.15 0.57 9 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.06 10 1 0.01 -0.01 0.19 -0.03 0.02 -0.59 0.03 -0.03 0.77 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 -0.01 -0.13 25 1 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 28 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 29 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 30 1 0.01 -0.01 0.04 -0.01 0.01 -0.05 -0.01 0.03 -0.10 31 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.03 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 33 1 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 34 1 0.02 0.00 -0.06 0.01 0.00 -0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 0.00 109 110 111 A A A Frequencies -- 3056.0383 3057.3579 3072.7946 Red. masses -- 1.0370 1.0359 1.0655 Frc consts -- 5.7060 5.7051 5.9276 IR Inten -- 26.0511 23.1162 17.4812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.05 3 1 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.28 0.20 0.81 4 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 0.36 -0.24 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.10 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.02 0.07 0.00 0.00 -0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 -0.07 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.03 -0.39 -0.30 0.00 -0.03 -0.02 0.00 0.00 0.00 29 1 0.36 0.34 -0.14 0.03 0.03 -0.01 0.00 0.00 0.00 30 1 0.11 -0.19 0.66 0.01 -0.02 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 32 1 -0.04 0.01 0.00 0.48 -0.18 -0.01 0.04 -0.01 0.00 33 1 0.00 -0.04 0.02 -0.01 0.50 -0.24 0.00 0.03 -0.02 34 1 0.02 0.00 -0.05 -0.20 0.05 0.61 -0.01 0.00 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 0.00 112 113 114 A A A Frequencies -- 3079.7962 3093.8730 3119.6656 Red. masses -- 1.0724 1.0838 1.0732 Frc consts -- 5.9932 6.1122 6.1540 IR Inten -- 5.9514 30.4671 8.3484 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 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 3 1 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 4 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.13 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 1 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.01 0.03 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.01 -0.01 0.13 0.00 0.00 0.01 11 6 0.00 0.00 0.03 -0.01 -0.01 -0.08 0.00 0.00 0.00 12 6 -0.02 0.03 -0.06 0.00 0.01 -0.02 0.00 0.00 0.00 13 1 0.25 -0.13 0.86 0.08 -0.05 0.30 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.52 0.40 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.02 -0.08 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.07 -0.11 -0.13 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 -0.03 -0.33 0.09 0.09 0.92 0.00 0.00 0.02 25 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.24 0.26 0.48 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 30 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.06 -0.22 -0.12 -0.03 -0.13 -0.06 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 0.00 115 116 117 A A A Frequencies -- 3121.8190 3135.1535 3135.8634 Red. masses -- 1.0781 1.1021 1.1021 Frc consts -- 6.1904 6.3825 6.3854 IR Inten -- 7.1587 18.3691 31.9667 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 3 1 0.01 0.00 -0.01 0.05 -0.04 -0.14 0.00 0.00 0.00 4 1 0.00 0.13 -0.09 0.00 0.25 -0.16 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.01 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.01 -0.01 0.03 0.00 0.00 0.00 0.02 -0.02 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.10 -0.44 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.31 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.30 0.33 0.60 0.04 -0.05 -0.09 -0.01 0.01 0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.08 28 1 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.25 0.17 29 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.46 -0.43 0.16 30 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.12 -0.19 0.64 31 6 0.00 0.00 0.00 0.03 0.03 -0.07 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.21 0.09 -0.01 0.01 0.00 0.00 33 1 0.00 -0.02 0.01 0.02 -0.54 0.24 0.00 0.01 -0.01 34 1 -0.01 0.00 0.02 -0.21 0.07 0.65 0.01 0.00 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 0.00 118 119 120 A A A Frequencies -- 3142.0280 3146.7283 3149.6406 Red. masses -- 1.0990 1.1032 1.1024 Frc consts -- 6.3926 6.4362 6.4434 IR Inten -- 33.2063 31.7648 23.1453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.07 0.00 0.01 -0.01 0.00 0.00 0.00 3 1 0.13 -0.10 -0.37 -0.01 0.01 0.05 0.00 0.00 0.00 4 1 0.01 0.69 -0.43 0.00 -0.10 0.06 0.00 -0.01 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.01 -0.08 0.01 0.00 -0.02 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.07 -0.08 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.04 28 1 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 0.65 0.49 29 1 0.01 0.01 0.00 -0.02 -0.01 0.01 0.39 0.35 -0.16 30 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.06 0.15 31 6 -0.02 0.00 0.03 -0.07 0.06 -0.01 0.00 0.00 0.00 32 1 0.19 -0.07 0.00 0.75 -0.27 -0.01 0.03 -0.01 0.00 33 1 -0.01 0.13 -0.06 0.00 -0.50 0.24 0.00 -0.02 0.01 34 1 0.08 -0.02 -0.25 0.04 0.00 -0.15 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 0.00 121 122 123 A A A Frequencies -- 3156.1678 3181.2513 3187.1871 Red. masses -- 1.0862 1.0968 1.1033 Frc consts -- 6.3752 6.5401 6.6033 IR Inten -- 2.4114 1.1151 1.1400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 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 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.07 -0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.07 -0.05 0.25 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.05 18 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.04 19 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.08 0.38 0.29 20 1 -0.20 0.00 -0.05 -0.02 0.00 0.00 0.83 0.02 0.18 21 6 -0.03 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 1 0.38 0.56 0.69 0.00 0.00 -0.01 0.06 0.09 0.12 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.00 25 1 -0.06 0.07 0.12 0.00 0.00 0.00 -0.01 0.01 0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 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 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 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 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.20 0.85 0.39 0.01 0.03 0.01 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 0.00 124 125 126 A A A Frequencies -- 3202.7651 3253.6378 3920.3594 Red. masses -- 1.0877 1.0902 1.0667 Frc consts -- 6.5737 6.7998 9.6596 IR Inten -- 28.3200 0.7866 113.8676 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.06 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.67 -0.23 0.69 -0.02 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 -0.01 -0.08 0.00 0.00 0.00 17 1 -0.01 0.00 -0.03 0.29 0.10 0.95 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 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 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 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 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.67 -0.53 0.51 37 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 -0.02 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 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 17 and mass 34.96885 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 35 and mass 78.91834 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 6 and mass 12.00000 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 Molecular mass: 370.05465 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6075.801819399.23756********** X 0.99835 -0.04790 -0.03167 Y 0.04846 0.99868 0.01694 Z 0.03082 -0.01844 0.99935 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01426 0.00921 0.00733 Rotational constants (GHZ): 0.29704 0.19201 0.15265 1 imaginary frequencies ignored. Zero-point vibrational energy 980843.4 (Joules/Mol) 234.42721 (Kcal/Mol) Warning -- explicit consideration of 35 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.21 64.14 82.38 113.93 118.58 (Kelvin) 131.28 157.43 183.69 213.84 216.30 236.84 241.10 262.75 297.03 308.22 337.07 349.49 363.82 378.77 382.79 414.73 450.56 484.39 495.95 526.80 550.14 597.19 627.98 647.73 708.96 732.31 758.99 802.59 815.77 846.83 920.04 939.93 1071.13 1158.75 1225.41 1233.50 1283.21 1295.48 1347.79 1354.15 1372.39 1401.41 1407.99 1450.06 1469.72 1482.03 1525.50 1542.60 1561.16 1592.02 1599.10 1610.57 1618.52 1624.73 1654.14 1661.04 1676.68 1685.05 1697.13 1702.75 1710.94 1717.13 1727.81 1755.85 1779.99 1818.21 1829.59 1844.20 1863.90 1876.19 1882.79 1915.53 1931.56 1946.32 1967.52 1976.19 1990.66 2000.77 2016.40 2020.31 2021.54 2027.30 2038.36 2062.13 2071.86 2088.78 2109.28 2124.26 2128.66 2133.79 2135.13 2136.22 2147.02 2147.84 2150.89 2153.58 3973.65 4054.13 4115.74 4359.82 4371.62 4386.01 4396.95 4398.85 4421.06 4431.13 4451.39 4488.50 4491.60 4510.78 4511.80 4520.67 4527.43 4531.62 4541.02 4577.11 4585.65 4608.06 4681.25 5640.52 Zero-point correction= 0.373584 (Hartree/Particle) Thermal correction to Energy= 0.395174 Thermal correction to Enthalpy= 0.396118 Thermal correction to Gibbs Free Energy= 0.322850 Sum of electronic and zero-point Energies= -3882.870806 Sum of electronic and thermal Energies= -3882.849216 Sum of electronic and thermal Enthalpies= -3882.848272 Sum of electronic and thermal Free Energies= -3882.921540 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 247.975 80.826 154.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.618 Rotational 0.889 2.981 34.867 Vibrational 246.198 74.865 75.721 Vibration 1 0.594 1.983 5.652 Vibration 2 0.595 1.980 5.045 Vibration 3 0.596 1.975 4.550 Vibration 4 0.600 1.963 3.911 Vibration 5 0.600 1.961 3.832 Vibration 6 0.602 1.955 3.633 Vibration 7 0.606 1.942 3.279 Vibration 8 0.611 1.926 2.981 Vibration 9 0.618 1.904 2.690 Vibration 10 0.618 1.902 2.668 Vibration 11 0.623 1.886 2.496 Vibration 12 0.624 1.882 2.463 Vibration 13 0.630 1.863 2.301 Vibration 14 0.641 1.831 2.075 Vibration 15 0.644 1.819 2.007 Vibration 16 0.654 1.788 1.846 Vibration 17 0.659 1.774 1.781 Vibration 18 0.664 1.758 1.711 Vibration 19 0.670 1.740 1.640 Vibration 20 0.672 1.735 1.622 Vibration 21 0.685 1.696 1.484 Vibration 22 0.701 1.649 1.346 Vibration 23 0.717 1.602 1.228 Vibration 24 0.723 1.586 1.190 Vibration 25 0.739 1.542 1.096 Vibration 26 0.752 1.508 1.030 Vibration 27 0.778 1.438 0.909 Vibration 28 0.797 1.391 0.838 Vibration 29 0.809 1.360 0.795 Vibration 30 0.848 1.266 0.677 Vibration 31 0.864 1.230 0.636 Vibration 32 0.882 1.189 0.593 Vibration 33 0.913 1.123 0.528 Vibration 34 0.923 1.103 0.510 Vibration 35 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.316079-148 -148.500204 -341.934357 Total V=0 0.216734D+24 23.335927 53.732958 Vib (Bot) 0.121449-163 -163.915608 -377.429635 Vib (Bot) 1 0.630919D+01 0.799974 1.842007 Vib (Bot) 2 0.463980D+01 0.666500 1.534672 Vib (Bot) 3 0.360764D+01 0.557223 1.283053 Vib (Bot) 4 0.260112D+01 0.415160 0.955941 Vib (Bot) 5 0.249782D+01 0.397561 0.915418 Vib (Bot) 6 0.225282D+01 0.352727 0.812184 Vib (Bot) 7 0.187201D+01 0.272308 0.627012 Vib (Bot) 8 0.159771D+01 0.203498 0.468572 Vib (Bot) 9 0.136479D+01 0.135067 0.311003 Vib (Bot) 10 0.134862D+01 0.129891 0.299085 Vib (Bot) 11 0.122636D+01 0.088617 0.204049 Vib (Bot) 12 0.120358D+01 0.080475 0.185301 Vib (Bot) 13 0.109881D+01 0.040923 0.094229 Vib (Bot) 14 0.963430D+00 -0.016180 -0.037255 Vib (Bot) 15 0.925548D+00 -0.033601 -0.077370 Vib (Bot) 16 0.839131D+00 -0.076170 -0.175389 Vib (Bot) 17 0.806139D+00 -0.093590 -0.215499 Vib (Bot) 18 0.770790D+00 -0.113064 -0.260339 Vib (Bot) 19 0.736619D+00 -0.132757 -0.305685 Vib (Bot) 20 0.727863D+00 -0.137950 -0.317643 Vib (Bot) 21 0.664056D+00 -0.177795 -0.409389 Vib (Bot) 22 0.602717D+00 -0.219887 -0.506308 Vib (Bot) 23 0.552691D+00 -0.257518 -0.592957 Vib (Bot) 24 0.537075D+00 -0.269965 -0.621618 Vib (Bot) 25 0.498532D+00 -0.302307 -0.696087 Vib (Bot) 26 0.472077D+00 -0.325987 -0.750612 Vib (Bot) 27 0.424622D+00 -0.371998 -0.856556 Vib (Bot) 28 0.397181D+00 -0.401012 -0.923364 Vib (Bot) 29 0.380853D+00 -0.419242 -0.965342 Vib (Bot) 30 0.335683D+00 -0.474070 -1.091587 Vib (Bot) 31 0.320322D+00 -0.494413 -1.138428 Vib (Bot) 32 0.303864D+00 -0.517320 -1.191174 Vib (Bot) 33 0.279211D+00 -0.554067 -1.275786 Vib (Bot) 34 0.272248D+00 -0.565035 -1.301040 Vib (Bot) 35 0.256671D+00 -0.590623 -1.359960 Vib (V=0) 0.832768D+08 7.920524 18.237680 Vib (V=0) 1 0.682897D+01 0.834355 1.921174 Vib (V=0) 2 0.516667D+01 0.713210 1.642228 Vib (V=0) 3 0.414212D+01 0.617223 1.421208 Vib (V=0) 4 0.314874D+01 0.498136 1.147001 Vib (V=0) 5 0.304737D+01 0.483925 1.114279 Vib (V=0) 6 0.280764D+01 0.448342 1.032345 Vib (V=0) 7 0.243763D+01 0.386968 0.891027 Vib (V=0) 8 0.217412D+01 0.337284 0.776624 Vib (V=0) 9 0.195350D+01 0.290813 0.669623 Vib (V=0) 10 0.193833D+01 0.287427 0.661825 Vib (V=0) 11 0.182437D+01 0.261113 0.601234 Vib (V=0) 12 0.180331D+01 0.256069 0.589621 Vib (V=0) 13 0.170722D+01 0.232290 0.534868 Vib (V=0) 14 0.158545D+01 0.200152 0.460867 Vib (V=0) 15 0.155197D+01 0.190883 0.439524 Vib (V=0) 16 0.147680D+01 0.169322 0.389878 Vib (V=0) 17 0.144861D+01 0.160951 0.370604 Vib (V=0) 18 0.141876D+01 0.151909 0.349782 Vib (V=0) 19 0.139028D+01 0.143104 0.329509 Vib (V=0) 20 0.138305D+01 0.140839 0.324294 Vib (V=0) 21 0.133125D+01 0.124258 0.286115 Vib (V=0) 22 0.128311D+01 0.108265 0.249290 Vib (V=0) 23 0.124530D+01 0.095273 0.219374 Vib (V=0) 24 0.123379D+01 0.091242 0.210092 Vib (V=0) 25 0.120607D+01 0.081372 0.187367 Vib (V=0) 26 0.118765D+01 0.074687 0.171973 Vib (V=0) 27 0.115598D+01 0.062949 0.144944 Vib (V=0) 28 0.113855D+01 0.056354 0.129760 Vib (V=0) 29 0.112853D+01 0.052513 0.120915 Vib (V=0) 30 0.110223D+01 0.042273 0.097337 Vib (V=0) 31 0.109381D+01 0.038941 0.089664 Vib (V=0) 32 0.108509D+01 0.035467 0.081665 Vib (V=0) 33 0.107268D+01 0.030469 0.070157 Vib (V=0) 34 0.106931D+01 0.029106 0.067018 Vib (V=0) 35 0.106203D+01 0.026138 0.060184 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.279804D+09 8.446854 19.449600 Rotational 0.930142D+07 6.968549 16.045678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000844 0.000000487 0.000000550 2 6 0.000001237 -0.000000436 0.000001464 3 1 0.000000405 -0.000000358 0.000000602 4 1 0.000000768 -0.000000079 0.000000782 5 6 0.000000840 -0.000001250 0.000001719 6 1 0.000000487 -0.000000409 0.000000745 7 6 -0.000000472 -0.000001241 0.000000459 8 1 -0.000000074 -0.000000243 0.000000168 9 6 -0.000001142 -0.000000815 -0.000000469 10 1 -0.000000650 -0.000000668 -0.000000206 11 6 -0.000000719 0.000000179 -0.000000825 12 6 -0.000001416 0.000000486 -0.000001650 13 1 -0.000000772 -0.000000113 -0.000000658 14 6 -0.000000980 0.000001026 -0.000001538 15 1 -0.000000629 0.000000456 -0.000000828 16 6 -0.000000096 0.000000426 -0.000000740 17 1 -0.000000188 -0.000000013 -0.000000239 18 6 0.000000777 0.000001107 -0.000000189 19 1 0.000000402 0.000000383 0.000000193 20 1 0.000000339 0.000000781 -0.000000293 21 6 0.000001313 0.000001339 0.000000324 22 1 0.000000559 0.000000913 -0.000000111 23 8 -0.000000181 0.000000054 -0.000000159 24 1 -0.000000014 0.000000214 -0.000000237 25 1 0.000000564 0.000000162 0.000000192 26 8 -0.000000155 -0.000001961 0.000001187 27 6 -0.000000881 -0.000002078 0.000000626 28 1 -0.000000498 -0.000000716 0.000000088 29 1 -0.000000154 -0.000000967 0.000000544 30 1 -0.000000609 -0.000001133 0.000000245 31 6 0.000001089 -0.000002231 0.000002621 32 1 0.000000343 -0.000001124 0.000001149 33 1 0.000000761 -0.000000810 0.000001302 34 1 0.000000285 -0.000001058 0.000001024 35 8 -0.000001945 -0.000000743 -0.000001360 36 1 -0.000000786 -0.000000531 -0.000000508 37 17 0.000004214 0.000003106 0.000001927 38 1 -0.000000716 0.000000282 -0.000000929 39 35 -0.000000913 0.000006067 -0.000004981 40 8 -0.000000555 0.000001254 -0.000001136 41 6 -0.000000526 0.000001691 0.000000557 42 1 0.000001040 0.000000165 -0.000002529 43 1 -0.000002245 -0.000000129 -0.000000432 44 1 0.000001049 -0.000001474 0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001241 1\1\GINC-AX4\Freq\RwB97XD\Gen\C14H24Br1Cl1O4\RZEPA\07-Apr-2016\0\\# op t(calcall,ts,noeigentest,cartesian) wb97xd scrf=(cpcm,solvent=methanol ) gen integral=(acc2e=12,grid=ultrafine)\\Title Card Required\\0,1\C,0 .6502717051,0.9942145193,-0.716203289\C,1.6154550572,1.9613784655,-0.0 690726517\H,1.2587352232,2.2173842331,0.9311615419\H,1.6270048293,2.87 96674778,-0.6547826915\C,3.0449142336,1.4259711018,0.0042304317\H,3.42 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File lengths (MBytes): RWF= 4401 Int= 0 D2E= 0 Chk= 110 Scr= 2 Normal termination of Gaussian 09 at Thu Apr 7 06:22:43 2016.